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 1pma_1_F DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.585 174.700 -0.192 0.000 1.109 13 T CA 0.000 62.023 62.100 -0.128 0.000 1.349 13 T CB 0.000 68.784 68.868 -0.140 0.000 0.612 14 V N -0.307 119.484 119.914 -0.205 0.000 3.202 14 V HA 0.512 nan 4.120 nan 0.000 0.306 14 V C -1.433 174.496 176.094 -0.273 0.000 1.283 14 V CA -2.221 59.926 62.300 -0.254 0.000 1.065 14 V CB 2.574 34.342 31.823 -0.091 0.000 1.079 14 V HN -0.053 8.042 8.190 -0.159 0.000 0.448 15 F N 0.247 120.166 119.950 -0.052 0.000 2.443 15 F HA 0.325 nan 4.527 nan 0.000 0.353 15 F C 0.246 176.019 175.800 -0.045 0.000 1.101 15 F CA -0.217 57.740 58.000 -0.071 0.000 1.226 15 F CB 0.795 39.757 39.000 -0.064 0.000 1.140 15 F HN 0.006 8.272 8.300 -0.058 0.000 0.557 16 S N 3.775 119.552 115.700 0.128 0.000 2.617 16 S HA 0.374 nan 4.470 nan 0.000 0.269 16 S C -0.644 174.015 174.600 0.099 0.000 1.292 16 S CA -1.708 56.561 58.200 0.115 0.000 1.010 16 S CB -0.072 63.129 63.200 0.000 0.000 0.944 16 S HN 0.346 8.757 8.310 0.063 -0.063 0.536 17 P HA -0.111 nan 4.420 nan 0.000 0.224 17 P C -1.309 176.006 177.300 0.025 0.000 1.142 17 P CA 1.912 65.048 63.100 0.059 0.000 0.778 17 P CB -0.339 31.402 31.700 0.068 0.000 0.764 18 D N -5.811 114.601 120.400 0.021 0.000 2.395 18 D HA -0.059 nan 4.640 nan 0.000 0.213 18 D C 0.707 176.978 176.300 -0.048 0.000 1.110 18 D CA -0.586 53.408 54.000 -0.010 0.000 0.835 18 D CB -0.511 40.295 40.800 0.011 0.000 0.965 18 D HN -0.600 7.712 8.370 0.035 0.079 0.505 19 G N 1.597 110.369 108.800 -0.046 0.000 2.303 19 G HA2 -0.497 nan 3.960 nan 0.000 0.260 19 G HA3 -0.497 nan 3.960 nan 0.000 0.260 19 G C -1.461 173.462 174.900 0.038 0.000 1.106 19 G CA 0.290 45.357 45.100 -0.055 0.000 0.900 19 G HN 0.332 8.431 8.290 -0.014 0.183 0.495 20 R N -1.838 118.649 120.500 -0.021 0.000 2.744 20 R HA 0.368 nan 4.340 nan 0.000 0.279 20 R C -1.091 175.037 176.300 -0.287 0.000 0.977 20 R CA -1.864 54.126 56.100 -0.184 0.000 0.906 20 R CB 3.458 33.496 30.300 -0.436 0.000 1.197 20 R HN -0.057 8.243 8.270 -0.054 -0.063 0.463 21 L N 3.451 124.513 121.223 -0.268 0.000 2.302 21 L HA 0.254 nan 4.340 nan 0.000 0.285 21 L C 0.286 176.961 176.870 -0.325 0.000 1.090 21 L CA -2.174 52.490 54.840 -0.294 0.000 0.866 21 L CB -2.138 39.776 42.059 -0.241 0.000 1.244 21 L HN 0.808 8.922 8.230 -0.193 0.000 0.435 22 F N 5.289 125.093 119.950 -0.244 0.000 2.161 22 F HA -0.484 nan 4.527 nan 0.000 0.300 22 F C 1.708 177.062 175.800 -0.745 0.000 1.089 22 F CA 4.471 62.181 58.000 -0.484 0.000 1.282 22 F CB -0.260 38.446 39.000 -0.489 0.000 1.010 22 F HN -0.084 8.034 8.300 -0.303 0.000 0.485 23 Q N -1.895 117.727 119.800 -0.296 0.000 2.084 23 Q HA -0.325 nan 4.340 nan 0.000 0.202 23 Q C 2.530 178.466 176.000 -0.107 0.000 0.978 23 Q CA 3.329 59.007 55.803 -0.209 0.000 0.844 23 Q CB -0.792 27.894 28.738 -0.087 0.000 0.898 23 Q HN 0.080 8.226 8.270 -0.188 0.012 0.426 24 V N 1.024 120.879 119.914 -0.099 0.000 2.407 24 V HA -0.376 nan 4.120 nan 0.000 0.248 24 V C 1.973 178.067 176.094 -0.000 0.000 1.055 24 V CA 3.470 65.750 62.300 -0.034 0.000 1.049 24 V CB -0.500 31.296 31.823 -0.045 0.000 0.662 24 V HN -0.508 7.599 8.190 -0.138 0.000 0.455 25 E N 0.307 120.484 120.200 -0.037 0.000 2.017 25 E HA -0.348 nan 4.350 nan 0.000 0.193 25 E C 2.567 179.297 176.600 0.217 0.000 0.997 25 E CA 3.167 59.608 56.400 0.068 0.000 0.804 25 E CB -0.585 29.171 29.700 0.093 0.000 0.757 25 E HN -0.277 7.919 8.360 -0.122 0.091 0.448 26 Y N -1.385 118.980 120.300 0.107 0.000 2.193 26 Y HA -0.345 nan 4.550 nan 0.000 0.285 26 Y C 2.239 178.169 175.900 0.051 0.000 1.166 26 Y CA 0.408 58.553 58.100 0.074 0.000 1.181 26 Y CB -1.508 36.991 38.460 0.066 0.000 0.976 26 Y HN 0.218 8.449 8.280 -0.082 0.000 0.520 27 A N -1.449 121.489 122.820 0.197 0.000 1.877 27 A HA -0.394 nan 4.320 nan 0.000 0.216 27 A C 2.139 179.783 177.584 0.100 0.000 1.186 27 A CA 2.868 54.978 52.037 0.120 0.000 0.620 27 A CB -0.839 18.213 19.000 0.086 0.000 0.822 27 A HN 0.003 8.244 8.150 0.169 0.010 0.443 28 R N -2.300 118.259 120.500 0.099 0.000 2.103 28 R HA -0.449 nan 4.340 nan 0.000 0.242 28 R C 2.628 178.973 176.300 0.076 0.000 1.142 28 R CA 3.415 59.562 56.100 0.079 0.000 0.960 28 R CB -0.430 29.917 30.300 0.079 0.000 0.858 28 R HN -0.402 7.859 8.270 0.104 0.072 0.439 29 E N -1.217 119.042 120.200 0.099 0.000 2.049 29 E HA -0.325 nan 4.350 nan 0.000 0.198 29 E C 2.118 178.747 176.600 0.047 0.000 1.007 29 E CA 2.808 59.251 56.400 0.072 0.000 0.809 29 E CB -0.798 28.947 29.700 0.074 0.000 0.749 29 E HN -0.518 7.827 8.360 0.137 0.097 0.450 30 A N -2.009 120.841 122.820 0.051 0.000 1.986 30 A HA -0.175 nan 4.320 nan 0.000 0.220 30 A C 1.860 179.458 177.584 0.025 0.000 1.171 30 A CA 2.607 54.664 52.037 0.033 0.000 0.640 30 A CB -0.726 18.296 19.000 0.038 0.000 0.811 30 A HN -0.243 7.950 8.150 0.071 0.000 0.451 31 V N -4.952 114.979 119.914 0.029 0.000 2.667 31 V HA -0.155 nan 4.120 nan 0.000 0.252 31 V C 1.586 177.686 176.094 0.008 0.000 1.065 31 V CA 2.558 64.867 62.300 0.016 0.000 1.083 31 V CB -0.305 31.528 31.823 0.017 0.000 0.692 31 V HN -0.576 7.519 8.190 0.041 0.120 0.468 32 K N 0.607 121.016 120.400 0.016 0.000 2.097 32 K HA -0.328 nan 4.320 nan 0.000 0.206 32 K C 2.090 178.692 176.600 0.004 0.000 1.049 32 K CA 3.332 59.626 56.287 0.011 0.000 0.933 32 K CB -0.235 32.276 32.500 0.019 0.000 0.717 32 K HN -0.134 8.004 8.250 0.026 0.127 0.442 33 K N -3.151 117.252 120.400 0.005 0.000 2.569 33 K HA -0.137 nan 4.320 nan 0.000 0.193 33 K C 0.197 176.795 176.600 -0.004 0.000 1.026 33 K CA -0.146 56.141 56.287 0.000 0.000 1.093 33 K CB -0.644 31.857 32.500 0.001 0.000 0.849 33 K HN -0.731 7.419 8.250 0.010 0.107 0.509 34 G N -0.574 108.222 108.800 -0.007 0.000 2.531 34 G HA2 0.167 nan 3.960 nan 0.000 0.313 34 G HA3 0.167 nan 3.960 nan 0.000 0.313 34 G C -1.765 173.123 174.900 -0.019 0.000 1.238 34 G CA -2.331 42.761 45.100 -0.013 0.000 0.994 34 G HN -0.719 7.367 8.290 -0.005 0.201 0.493 35 S N -2.110 113.575 115.700 -0.025 0.000 2.587 35 S HA -0.100 nan 4.470 nan 0.000 0.260 35 S C -0.106 174.471 174.600 -0.038 0.000 1.353 35 S CA 0.451 58.632 58.200 -0.030 0.000 0.995 35 S CB 0.851 64.031 63.200 -0.034 0.000 0.912 35 S HN 0.108 8.403 8.310 -0.025 0.000 0.568 36 T N 1.763 116.291 114.554 -0.042 0.000 2.829 36 T HA 0.572 nan 4.350 nan 0.000 0.282 36 T C -2.067 172.593 174.700 -0.067 0.000 0.990 36 T CA -1.074 60.995 62.100 -0.051 0.000 1.028 36 T CB 1.089 69.930 68.868 -0.044 0.000 0.951 36 T HN 0.291 8.507 8.240 -0.039 0.000 0.460 37 A N 5.929 128.701 122.820 -0.080 0.000 2.609 37 A HA 1.208 nan 4.320 nan 0.000 0.291 37 A C -3.127 174.391 177.584 -0.110 0.000 1.096 37 A CA -1.062 50.918 52.037 -0.095 0.000 0.684 37 A CB 3.464 22.407 19.000 -0.096 0.000 1.282 37 A HN 0.867 8.969 8.150 -0.080 0.000 0.412 38 L N -6.037 115.116 121.223 -0.116 0.000 2.654 38 L HA 0.991 nan 4.340 nan 0.000 0.257 38 L C -1.960 174.844 176.870 -0.110 0.000 1.093 38 L CA -1.449 53.313 54.840 -0.129 0.000 0.903 38 L CB 3.336 45.315 42.059 -0.133 0.000 1.520 38 L HN 1.065 9.121 8.230 -0.111 0.107 0.402 39 G N -4.533 104.200 108.800 -0.111 0.000 2.673 39 G HA2 0.822 nan 3.960 nan 0.000 0.292 39 G HA3 0.822 nan 3.960 nan 0.000 0.292 39 G C -3.287 171.576 174.900 -0.061 0.000 1.450 39 G CA 0.358 45.421 45.100 -0.061 0.000 0.837 39 G HN 0.586 8.790 8.290 -0.144 0.000 0.505 40 M N -3.854 115.756 119.600 0.017 0.000 2.414 40 M HA 0.645 nan 4.480 nan 0.000 0.287 40 M C -2.170 174.217 176.300 0.144 0.000 1.181 40 M CA -0.262 55.063 55.300 0.041 0.000 0.933 40 M CB 4.227 36.884 32.600 0.095 0.000 1.732 40 M HN 0.124 8.450 8.290 0.060 0.000 0.486 41 K N 0.525 120.990 120.400 0.108 0.000 2.270 41 K HA 0.561 nan 4.320 nan 0.000 0.276 41 K C -0.464 176.274 176.600 0.231 0.000 1.023 41 K CA 1.025 57.346 56.287 0.057 0.000 0.955 41 K CB 0.824 33.339 32.500 0.026 0.000 0.975 41 K HN 0.596 8.771 8.250 0.059 0.110 0.471 42 F N -1.134 118.872 119.950 0.093 0.000 3.043 42 F HA 0.718 nan 4.527 nan 0.000 0.357 42 F C 0.172 175.998 175.800 0.043 0.000 1.302 42 F CA -2.518 55.526 58.000 0.074 0.000 1.069 42 F CB 0.704 39.736 39.000 0.054 0.000 1.539 42 F HN 0.603 8.545 8.300 -0.426 0.103 0.505 43 A N 1.229 124.390 122.820 0.569 0.000 1.901 43 A HA -0.436 nan 4.320 nan 0.000 0.227 43 A C 0.510 178.180 177.584 0.144 0.000 1.551 43 A CA 2.882 55.113 52.037 0.324 0.000 0.769 43 A CB -0.681 18.530 19.000 0.353 0.000 0.845 43 A HN 0.294 8.839 8.150 0.657 0.000 0.481 44 N N -1.823 116.941 118.700 0.107 0.000 2.466 44 N HA 0.169 nan 4.740 nan 0.000 0.272 44 N C -1.650 173.713 175.510 -0.245 0.000 1.455 44 N CA -1.254 51.768 53.050 -0.047 0.000 0.875 44 N CB 0.873 39.378 38.487 0.029 0.000 1.372 44 N HN 0.109 8.676 8.380 0.311 0.000 0.492 45 G N -1.829 106.530 108.800 -0.735 0.000 2.664 45 G HA2 0.630 nan 3.960 nan 0.000 0.303 45 G HA3 0.630 nan 3.960 nan 0.000 0.303 45 G C -3.703 170.376 174.900 -1.369 0.000 1.243 45 G CA 0.181 44.704 45.100 -0.962 0.000 0.826 45 G HN -0.979 6.777 8.290 -0.890 0.000 0.498 46 V N -1.340 117.985 119.914 -0.981 0.000 3.120 46 V HA 1.011 nan 4.120 nan 0.000 0.303 46 V C -2.573 173.542 176.094 0.036 0.000 1.238 46 V CA -1.921 60.119 62.300 -0.433 0.000 1.008 46 V CB 3.857 35.577 31.823 -0.172 0.000 1.064 46 V HN 0.035 7.813 8.190 -0.687 0.000 0.434 47 L N 1.373 122.758 121.223 0.270 0.000 2.371 47 L HA 1.172 nan 4.340 nan 0.000 0.262 47 L C -2.662 174.279 176.870 0.119 0.000 1.006 47 L CA -1.528 53.465 54.840 0.255 0.000 0.818 47 L CB 3.830 46.031 42.059 0.236 0.000 1.354 47 L HN -0.067 8.312 8.230 0.250 0.000 0.415 48 L N 0.225 121.491 121.223 0.072 0.000 2.342 48 L HA 1.010 nan 4.340 nan 0.000 0.271 48 L C -2.091 174.725 176.870 -0.090 0.000 1.008 48 L CA -0.987 53.851 54.840 -0.003 0.000 0.818 48 L CB 4.429 46.494 42.059 0.011 0.000 1.296 48 L HN 0.865 9.041 8.230 0.093 0.109 0.427 49 I N 3.486 123.991 120.570 -0.107 0.000 2.627 49 I HA 0.612 nan 4.170 nan 0.000 0.288 49 I C -3.196 172.852 176.117 -0.115 0.000 1.202 49 I CA -1.254 59.963 61.300 -0.138 0.000 1.050 49 I CB 3.949 41.846 38.000 -0.171 0.000 1.264 49 I HN 0.890 9.044 8.210 -0.092 0.000 0.429 50 S N 7.786 123.423 115.700 -0.105 0.000 2.542 50 S HA 0.613 nan 4.470 nan 0.000 0.293 50 S C -2.224 172.330 174.600 -0.075 0.000 1.089 50 S CA -1.930 56.217 58.200 -0.088 0.000 0.961 50 S CB 2.611 65.762 63.200 -0.082 0.000 1.062 50 S HN 0.883 9.128 8.310 -0.109 0.000 0.483 51 D N 4.398 124.759 120.400 -0.065 0.000 2.336 51 D HA 0.108 nan 4.640 nan 0.000 0.249 51 D C -1.378 174.897 176.300 -0.041 0.000 1.213 51 D CA -0.880 53.089 54.000 -0.051 0.000 0.870 51 D CB 0.846 41.619 40.800 -0.045 0.000 1.076 51 D HN 0.050 8.380 8.370 -0.066 0.000 0.483 52 K N 7.088 127.467 120.400 -0.035 0.000 2.184 52 K HA 0.046 nan 4.320 nan 0.000 0.259 52 K C -1.315 175.274 176.600 -0.020 0.000 1.119 52 K CA -0.847 55.424 56.287 -0.027 0.000 0.991 52 K CB -0.112 32.374 32.500 -0.024 0.000 1.522 52 K HN -0.358 7.871 8.250 -0.036 0.000 0.405 53 K N 4.729 125.118 120.400 -0.019 0.000 2.262 53 K HA 0.116 nan 4.320 nan 0.000 0.282 53 K C -1.141 175.452 176.600 -0.011 0.000 1.066 53 K CA -0.437 55.841 56.287 -0.014 0.000 0.901 53 K CB 0.949 33.440 32.500 -0.014 0.000 1.089 53 K HN -0.380 7.856 8.250 -0.022 0.000 0.476 54 V N 3.842 123.751 119.914 -0.008 0.000 2.769 54 V HA 0.252 nan 4.120 nan 0.000 0.312 54 V C -1.082 175.010 176.094 -0.004 0.000 1.058 54 V CA -1.112 61.184 62.300 -0.006 0.000 0.952 54 V CB 1.434 33.255 31.823 -0.004 0.000 1.019 54 V HN 0.275 8.461 8.190 -0.007 0.000 0.445 55 R N 3.860 124.358 120.500 -0.004 0.000 1.747 55 R HA 0.213 nan 4.340 nan 0.000 0.136 55 R C -0.202 176.097 176.300 -0.002 0.000 2.116 55 R CA 0.279 56.378 56.100 -0.003 0.000 1.739 55 R CB 0.558 30.856 30.300 -0.003 0.000 1.333 55 R HN 0.170 8.438 8.270 -0.004 0.000 0.480 56 S N -0.870 114.829 115.700 -0.001 0.000 2.584 56 S HA 0.126 nan 4.470 nan 0.000 0.270 56 S C 1.672 176.272 174.600 -0.000 0.000 1.346 56 S CA -0.290 57.910 58.200 -0.001 0.000 1.018 56 S CB 0.697 63.897 63.200 -0.001 0.000 0.899 56 S HN -0.054 8.255 8.310 -0.002 0.000 0.542 57 R N 2.407 122.907 120.500 0.000 0.000 2.193 57 R HA -0.114 nan 4.340 nan 0.000 0.213 57 R C 0.742 177.043 176.300 0.001 0.000 1.055 57 R CA 1.774 57.875 56.100 0.001 0.000 0.995 57 R CB -0.204 30.096 30.300 0.001 0.000 0.893 57 R HN 0.558 8.828 8.270 0.000 0.000 0.459 58 L N -2.291 118.932 121.223 0.001 0.000 2.551 58 L HA -0.131 nan 4.340 nan 0.000 0.228 58 L C 0.252 177.122 176.870 0.000 0.000 1.153 58 L CA 0.502 55.343 54.840 0.001 0.000 0.851 58 L CB -0.364 41.695 42.059 0.000 0.000 0.959 58 L HN -0.324 7.862 8.230 0.000 0.045 0.451 59 I N -1.273 119.297 120.570 -0.000 0.000 2.638 59 I HA -0.058 nan 4.170 nan 0.000 0.286 59 I C 1.262 177.379 176.117 0.000 0.000 1.088 59 I CA -0.976 60.324 61.300 -0.000 0.000 1.397 59 I CB -0.018 37.981 38.000 -0.002 0.000 1.414 59 I HN -0.937 7.207 8.210 -0.000 0.066 0.566 60 E N 7.405 127.605 120.200 -0.000 0.000 2.594 60 E HA 0.013 nan 4.350 nan 0.000 0.300 60 E C -0.239 176.361 176.600 0.000 0.000 1.568 60 E CA -0.992 55.409 56.400 0.001 0.000 1.811 60 E CB -1.965 27.735 29.700 0.001 0.000 1.458 60 E HN 0.436 8.796 8.360 -0.000 0.000 0.470 61 Q N 1.297 121.097 119.800 0.001 0.000 2.478 61 Q HA -0.657 nan 4.340 nan 0.000 0.462 61 Q C 0.764 176.764 176.000 -0.001 0.000 0.601 61 Q CA 2.267 58.071 55.803 0.001 0.000 0.953 61 Q CB -2.209 26.532 28.738 0.003 0.000 2.612 61 Q HN -0.010 8.169 8.270 0.001 0.092 1.022 62 N N 0.648 119.349 118.700 0.001 0.000 2.165 62 N HA -0.443 nan 4.740 nan 0.000 0.198 62 N C 2.171 177.679 175.510 -0.003 0.000 0.999 62 N CA 2.746 55.796 53.050 0.000 0.000 0.893 62 N CB -0.424 38.065 38.487 0.004 0.000 1.025 62 N HN 0.255 8.638 8.380 0.004 0.000 0.456 63 S N 0.550 116.249 115.700 -0.002 0.000 2.423 63 S HA -0.321 nan 4.470 nan 0.000 0.238 63 S C 1.346 175.942 174.600 -0.007 0.000 1.028 63 S CA 2.992 61.190 58.200 -0.004 0.000 1.000 63 S CB 0.022 63.221 63.200 -0.002 0.000 0.797 63 S HN -0.234 8.043 8.310 -0.001 0.033 0.487 64 I N 1.293 121.858 120.570 -0.008 0.000 2.664 64 I HA -0.058 nan 4.170 nan 0.000 0.291 64 I C -2.115 173.991 176.117 -0.018 0.000 1.120 64 I CA -1.479 59.814 61.300 -0.012 0.000 1.503 64 I CB -0.492 37.501 38.000 -0.011 0.000 1.506 64 I HN -0.323 7.838 8.210 -0.007 0.045 0.621 65 E N 3.300 123.488 120.200 -0.020 0.000 2.351 65 E HA -0.130 nan 4.350 nan 0.000 0.266 65 E C -0.887 175.690 176.600 -0.038 0.000 1.031 65 E CA 0.351 56.734 56.400 -0.028 0.000 0.911 65 E CB -0.023 29.660 29.700 -0.028 0.000 0.986 65 E HN -0.559 7.709 8.360 -0.016 0.082 0.446 66 K N 3.634 124.005 120.400 -0.047 0.000 2.308 66 K HA 0.054 nan 4.320 nan 0.000 0.197 66 K C 0.047 176.601 176.600 -0.076 0.000 1.049 66 K CA 0.828 57.081 56.287 -0.057 0.000 0.991 66 K CB 1.370 33.837 32.500 -0.057 0.000 0.836 66 K HN 0.178 8.924 8.250 -0.045 -0.523 0.500 67 I N -0.368 120.153 120.570 -0.082 0.000 2.325 67 I HA -0.010 nan 4.170 nan 0.000 0.291 67 I C -0.815 175.237 176.117 -0.109 0.000 1.019 67 I CA -0.252 60.983 61.300 -0.108 0.000 1.302 67 I CB 0.179 38.111 38.000 -0.114 0.000 1.401 67 I HN -0.472 8.041 8.210 -0.071 -0.345 0.485 68 Q N 7.190 126.920 119.800 -0.117 0.000 2.394 68 Q HA 0.401 nan 4.340 nan 0.000 0.273 68 Q C -1.610 174.320 176.000 -0.116 0.000 1.089 68 Q CA -2.029 53.717 55.803 -0.096 0.000 0.812 68 Q CB 4.157 32.859 28.738 -0.059 0.000 1.353 68 Q HN 0.580 8.774 8.270 -0.127 0.000 0.438 69 L N 1.596 122.758 121.223 -0.102 0.000 2.399 69 L HA 0.421 nan 4.340 nan 0.000 0.266 69 L C 0.124 176.986 176.870 -0.014 0.000 1.114 69 L CA 0.018 54.801 54.840 -0.096 0.000 0.804 69 L CB 0.969 42.978 42.059 -0.085 0.000 1.146 69 L HN 0.557 8.739 8.230 -0.080 0.000 0.451 70 I N 0.180 120.766 120.570 0.027 0.000 3.616 70 I HA 0.032 nan 4.170 nan 0.000 0.296 70 I C -0.164 175.987 176.117 0.057 0.000 1.226 70 I CA 0.844 62.178 61.300 0.057 0.000 1.394 70 I CB 1.392 39.452 38.000 0.100 0.000 1.171 70 I HN 0.720 8.946 8.210 0.027 0.000 0.442 71 D N -1.832 118.620 120.400 0.088 0.000 2.720 71 D HA 0.058 nan 4.640 nan 0.000 0.239 71 D C -1.642 174.777 176.300 0.198 0.000 1.218 71 D CA -0.222 53.854 54.000 0.128 0.000 0.748 71 D CB 2.400 43.275 40.800 0.125 0.000 1.387 71 D HN -0.662 7.761 8.370 0.090 0.000 0.438 72 D N 1.535 122.073 120.400 0.230 0.000 2.369 72 D HA -0.312 nan 4.640 nan 0.000 0.213 72 D C 0.650 177.024 176.300 0.123 0.000 0.982 72 D CA 2.807 56.912 54.000 0.176 0.000 0.931 72 D CB -0.054 40.822 40.800 0.126 0.000 0.889 72 D HN 0.487 8.986 8.370 0.214 0.000 0.487 73 Y N -5.230 115.186 120.300 0.194 0.000 2.588 73 Y HA 0.189 nan 4.550 nan 0.000 0.247 73 Y C -1.725 174.335 175.900 0.266 0.000 1.157 73 Y CA -1.581 56.632 58.100 0.188 0.000 1.215 73 Y CB -0.099 38.408 38.460 0.079 0.000 1.245 73 Y HN -0.618 8.197 8.280 0.532 -0.216 0.534 74 V N -1.015 119.169 119.914 0.449 0.000 2.737 74 V HA 0.606 nan 4.120 nan 0.000 0.298 74 V C -2.929 173.292 176.094 0.212 0.000 1.163 74 V CA -1.105 61.425 62.300 0.383 0.000 0.925 74 V CB 3.473 35.443 31.823 0.246 0.000 1.037 74 V HN 0.132 8.443 8.190 0.383 0.108 0.433 75 A N 7.192 130.092 122.820 0.133 0.000 2.430 75 A HA 1.176 nan 4.320 nan 0.000 0.300 75 A C -2.995 174.599 177.584 0.016 0.000 1.124 75 A CA -2.380 49.588 52.037 -0.116 0.000 0.766 75 A CB 4.253 22.876 19.000 -0.629 0.000 1.328 75 A HN 1.157 9.505 8.150 0.330 0.000 0.424 76 A N -1.298 121.478 122.820 -0.074 0.000 2.539 76 A HA 0.981 nan 4.320 nan 0.000 0.296 76 A C -2.879 174.576 177.584 -0.214 0.000 1.073 76 A CA -1.353 50.562 52.037 -0.203 0.000 0.700 76 A CB 3.749 22.485 19.000 -0.440 0.000 1.296 76 A HN 0.699 8.786 8.150 -0.106 0.000 0.405 77 V N 0.439 120.206 119.914 -0.245 0.000 2.823 77 V HA 0.796 nan 4.120 nan 0.000 0.312 77 V C -2.443 173.527 176.094 -0.208 0.000 1.072 77 V CA -1.899 60.290 62.300 -0.184 0.000 0.937 77 V CB 3.936 35.674 31.823 -0.140 0.000 1.013 77 V HN 0.342 8.351 8.190 -0.302 0.000 0.430 78 T N 7.986 122.448 114.554 -0.154 0.000 2.907 78 T HA 0.747 nan 4.350 nan 0.000 0.290 78 T C -1.942 172.703 174.700 -0.090 0.000 1.066 78 T CA -1.835 60.184 62.100 -0.135 0.000 1.012 78 T CB 1.772 70.569 68.868 -0.118 0.000 1.184 78 T HN 0.089 8.254 8.240 -0.125 0.000 0.522 79 S N 1.956 117.613 115.700 -0.071 0.000 2.543 79 S HA 0.403 nan 4.470 nan 0.000 0.271 79 S C -1.530 173.054 174.600 -0.027 0.000 1.148 79 S CA 0.056 58.228 58.200 -0.047 0.000 0.914 79 S CB 2.016 65.186 63.200 -0.050 0.000 1.096 79 S HN 0.907 9.173 8.310 -0.074 0.000 0.471 80 G N 3.728 112.519 108.800 -0.015 0.000 2.250 80 G HA2 -0.094 nan 3.960 nan 0.000 0.252 80 G HA3 -0.094 nan 3.960 nan 0.000 0.252 80 G C -2.147 172.756 174.900 0.005 0.000 1.325 80 G CA -0.368 44.733 45.100 0.001 0.000 1.091 80 G HN 0.023 8.303 8.290 -0.018 0.000 0.476 81 L N 3.031 124.265 121.223 0.017 0.000 2.654 81 L HA -0.014 nan 4.340 nan 0.000 0.271 81 L C 1.477 178.357 176.870 0.017 0.000 1.169 81 L CA 0.351 55.202 54.840 0.019 0.000 0.947 81 L CB -1.823 40.253 42.059 0.028 0.000 1.232 81 L HN 0.284 8.529 8.230 0.025 0.000 0.486 82 V N 9.203 129.122 119.914 0.008 0.000 2.250 82 V HA -0.467 nan 4.120 nan 0.000 0.250 82 V C 1.222 177.325 176.094 0.015 0.000 1.060 82 V CA 4.094 66.397 62.300 0.005 0.000 1.030 82 V CB -0.164 31.659 31.823 0.001 0.000 0.643 82 V HN 0.479 8.672 8.190 0.006 0.000 0.445 83 A N -1.881 120.951 122.820 0.020 0.000 1.859 83 A HA -0.361 nan 4.320 nan 0.000 0.217 83 A C 1.818 179.432 177.584 0.049 0.000 1.198 83 A CA 3.477 55.531 52.037 0.029 0.000 0.629 83 A CB -0.973 18.041 19.000 0.024 0.000 0.830 83 A HN 0.331 8.490 8.150 0.016 0.000 0.446 84 D N -0.585 119.853 120.400 0.064 0.000 2.123 84 D HA -0.361 nan 4.640 nan 0.000 0.196 84 D C 2.071 178.428 176.300 0.095 0.000 0.992 84 D CA 3.114 57.191 54.000 0.129 0.000 0.833 84 D CB -0.603 40.290 40.800 0.155 0.000 0.954 84 D HN -0.254 8.145 8.370 0.048 0.000 0.455 85 A N -0.148 122.698 122.820 0.043 0.000 1.865 85 A HA -0.343 nan 4.320 nan 0.000 0.217 85 A C 1.783 179.372 177.584 0.008 0.000 1.191 85 A CA 3.150 55.190 52.037 0.005 0.000 0.623 85 A CB -0.645 18.348 19.000 -0.013 0.000 0.826 85 A HN 0.251 8.356 8.150 0.039 0.069 0.444 86 R N -1.496 119.016 120.500 0.019 0.000 2.122 86 R HA -0.389 nan 4.340 nan 0.000 0.236 86 R C 1.898 178.224 176.300 0.043 0.000 1.129 86 R CA 3.488 59.602 56.100 0.025 0.000 0.925 86 R CB 0.024 30.339 30.300 0.025 0.000 0.850 86 R HN -0.229 8.052 8.270 0.020 0.000 0.431 87 V N -0.198 119.752 119.914 0.060 0.000 2.392 87 V HA -0.318 nan 4.120 nan 0.000 0.249 87 V C 1.925 178.063 176.094 0.073 0.000 1.059 87 V CA 3.440 65.789 62.300 0.082 0.000 1.051 87 V CB -0.701 31.190 31.823 0.113 0.000 0.658 87 V HN -0.590 7.636 8.190 0.061 0.000 0.455 88 L N -1.088 120.140 121.223 0.009 0.000 2.083 88 L HA -0.319 nan 4.340 nan 0.000 0.209 88 L C 1.875 178.798 176.870 0.089 0.000 1.083 88 L CA 3.274 58.077 54.840 -0.063 0.000 0.752 88 L CB -0.301 41.651 42.059 -0.178 0.000 0.899 88 L HN -0.305 7.859 8.230 0.015 0.075 0.433 89 V N 0.511 120.470 119.914 0.075 0.000 2.270 89 V HA -0.538 nan 4.120 nan 0.000 0.245 89 V C 2.030 178.186 176.094 0.104 0.000 1.043 89 V CA 4.822 67.180 62.300 0.098 0.000 1.014 89 V CB -1.011 30.837 31.823 0.043 0.000 0.645 89 V HN 0.389 8.512 8.190 0.040 0.091 0.447 90 D N 0.107 120.558 120.400 0.085 0.000 2.158 90 D HA -0.338 nan 4.640 nan 0.000 0.197 90 D C 2.011 178.351 176.300 0.067 0.000 0.995 90 D CA 3.211 57.250 54.000 0.066 0.000 0.846 90 D CB -0.488 40.349 40.800 0.063 0.000 0.941 90 D HN -0.018 8.397 8.370 0.076 0.000 0.456 91 F N 0.611 120.558 119.950 -0.005 0.000 2.095 91 F HA -0.458 nan 4.527 nan 0.000 0.298 91 F C 0.728 176.518 175.800 -0.016 0.000 1.104 91 F CA 3.656 61.647 58.000 -0.016 0.000 1.232 91 F CB -0.061 38.911 39.000 -0.046 0.000 0.987 91 F HN -0.340 8.107 8.300 0.249 0.002 0.475 92 A N -1.513 121.328 122.820 0.036 0.000 1.972 92 A HA -0.355 nan 4.320 nan 0.000 0.219 92 A C 2.258 179.768 177.584 -0.124 0.000 1.169 92 A CA 3.030 55.029 52.037 -0.064 0.000 0.635 92 A CB -0.928 18.154 19.000 0.136 0.000 0.810 92 A HN -0.329 7.976 8.150 0.258 0.000 0.446 93 R N -0.941 119.521 120.500 -0.064 0.000 2.062 93 R HA -0.303 nan 4.340 nan 0.000 0.231 93 R C 2.313 178.548 176.300 -0.108 0.000 1.136 93 R CA 3.498 59.565 56.100 -0.055 0.000 0.948 93 R CB 0.123 30.413 30.300 -0.017 0.000 0.845 93 R HN -0.239 7.930 8.270 -0.010 0.095 0.430 94 I N -2.232 118.245 120.570 -0.155 0.000 2.252 94 I HA -0.400 nan 4.170 nan 0.000 0.245 94 I C 1.273 177.248 176.117 -0.237 0.000 1.102 94 I CA 3.885 65.085 61.300 -0.167 0.000 1.385 94 I CB -0.272 37.634 38.000 -0.156 0.000 1.064 94 I HN -0.008 8.113 8.210 -0.149 0.000 0.414 95 S N 0.575 116.030 115.700 -0.409 0.000 2.387 95 S HA -0.478 nan 4.470 nan 0.000 0.230 95 S C 2.045 176.512 174.600 -0.221 0.000 1.035 95 S CA 3.548 61.494 58.200 -0.423 0.000 1.014 95 S CB -0.265 62.526 63.200 -0.682 0.000 0.836 95 S HN 0.347 8.233 8.310 -0.527 0.108 0.466 96 A N 0.771 123.488 122.820 -0.172 0.000 1.873 96 A HA -0.225 nan 4.320 nan 0.000 0.215 96 A C 2.219 179.760 177.584 -0.072 0.000 1.186 96 A CA 3.070 55.045 52.037 -0.103 0.000 0.616 96 A CB -0.872 18.086 19.000 -0.070 0.000 0.823 96 A HN -0.170 7.769 8.150 -0.187 0.098 0.442 97 Q N -1.720 118.036 119.800 -0.072 0.000 2.112 97 Q HA -0.414 nan 4.340 nan 0.000 0.206 97 Q C 2.774 178.745 176.000 -0.049 0.000 0.987 97 Q CA 2.608 58.380 55.803 -0.050 0.000 0.858 97 Q CB -0.842 27.867 28.738 -0.049 0.000 0.905 97 Q HN -0.363 7.855 8.270 -0.086 0.000 0.420 98 Q N -0.483 119.275 119.800 -0.070 0.000 2.014 98 Q HA -0.436 nan 4.340 nan 0.000 0.207 98 Q C 2.122 178.109 176.000 -0.021 0.000 0.993 98 Q CA 3.443 59.211 55.803 -0.058 0.000 0.850 98 Q CB -0.354 28.337 28.738 -0.079 0.000 0.916 98 Q HN 0.229 8.437 8.270 -0.098 0.003 0.417 99 E N -0.582 119.620 120.200 0.004 0.000 2.085 99 E HA -0.387 nan 4.350 nan 0.000 0.194 99 E C 2.265 178.928 176.600 0.104 0.000 0.994 99 E CA 2.983 59.445 56.400 0.103 0.000 0.801 99 E CB -0.255 29.488 29.700 0.072 0.000 0.743 99 E HN -0.666 7.675 8.360 -0.031 0.000 0.453 100 K N -0.961 119.457 120.400 0.030 0.000 2.032 100 K HA -0.343 nan 4.320 nan 0.000 0.209 100 K C 2.849 179.454 176.600 0.007 0.000 1.048 100 K CA 3.236 59.532 56.287 0.015 0.000 0.927 100 K CB -0.116 32.377 32.500 -0.011 0.000 0.712 100 K HN -0.465 7.786 8.250 0.002 0.000 0.441 101 V N -1.566 118.338 119.914 -0.015 0.000 2.759 101 V HA -0.256 nan 4.120 nan 0.000 0.256 101 V C 1.585 177.639 176.094 -0.066 0.000 1.080 101 V CA 2.882 65.160 62.300 -0.036 0.000 1.101 101 V CB -0.458 31.341 31.823 -0.040 0.000 0.698 101 V HN 0.258 8.438 8.190 -0.018 0.000 0.477 102 T N -0.929 113.568 114.554 -0.095 0.000 3.004 102 T HA -0.047 nan 4.350 nan 0.000 0.243 102 T C 1.079 175.589 174.700 -0.316 0.000 1.020 102 T CA 1.723 63.679 62.100 -0.240 0.000 1.145 102 T CB 0.562 69.208 68.868 -0.370 0.000 0.876 102 T HN -0.296 7.788 8.240 -0.050 0.125 0.449 103 Y N -0.439 119.838 120.300 -0.038 0.000 2.510 103 Y HA 0.191 nan 4.550 nan 0.000 0.273 103 Y C 1.186 177.064 175.900 -0.038 0.000 1.119 103 Y CA 0.809 58.887 58.100 -0.037 0.000 1.286 103 Y CB 0.816 39.252 38.460 -0.040 0.000 1.061 103 Y HN 0.285 8.603 8.280 0.063 0.000 0.542 104 G N -2.191 106.657 108.800 0.080 0.000 2.176 104 G HA2 -0.410 nan 3.960 nan 0.000 0.253 104 G HA3 -0.410 nan 3.960 nan 0.000 0.253 104 G C -0.692 174.220 174.900 0.021 0.000 0.979 104 G CA -0.028 45.091 45.100 0.032 0.000 0.641 104 G HN -0.098 8.099 8.290 0.059 0.129 0.530 105 S N -1.690 114.033 115.700 0.039 0.000 2.604 105 S HA 0.007 nan 4.470 nan 0.000 0.296 105 S C -1.831 172.751 174.600 -0.029 0.000 1.097 105 S CA -0.184 58.006 58.200 -0.017 0.000 0.883 105 S CB 1.331 64.507 63.200 -0.040 0.000 1.081 105 S HN -0.431 7.870 8.310 0.100 0.069 0.448 106 L N 8.145 129.331 121.223 -0.060 0.000 2.462 106 L HA 0.189 nan 4.340 nan 0.000 0.283 106 L C -1.385 175.430 176.870 -0.091 0.000 1.166 106 L CA -0.235 54.562 54.840 -0.073 0.000 0.964 106 L CB -1.061 40.958 42.059 -0.067 0.000 1.294 106 L HN 0.219 8.403 8.230 -0.077 0.000 0.449 107 V N 6.781 126.631 119.914 -0.108 0.000 2.323 107 V HA -0.023 nan 4.120 nan 0.000 0.244 107 V C -1.067 174.973 176.094 -0.089 0.000 1.041 107 V CA 1.915 64.153 62.300 -0.103 0.000 1.025 107 V CB 0.617 32.361 31.823 -0.131 0.000 0.656 107 V HN -0.155 8.066 8.190 -0.125 -0.106 0.451 108 N N -2.941 115.693 118.700 -0.109 0.000 2.491 108 N HA 0.203 nan 4.740 nan 0.000 0.274 108 N C 0.599 176.038 175.510 -0.119 0.000 1.023 108 N CA -1.308 51.686 53.050 -0.093 0.000 0.902 108 N CB 1.008 39.436 38.487 -0.098 0.000 1.267 108 N HN -0.625 7.673 8.380 -0.138 0.000 0.503 109 I N 6.616 127.130 120.570 -0.093 0.000 2.567 109 I HA -0.413 nan 4.170 nan 0.000 0.257 109 I C 0.148 176.079 176.117 -0.311 0.000 1.184 109 I CA 2.314 63.532 61.300 -0.136 0.000 1.451 109 I CB 0.304 38.289 38.000 -0.024 0.000 1.089 109 I HN -0.059 8.361 8.210 -0.044 -0.237 0.441 110 E N 0.517 120.501 120.200 -0.360 0.000 2.118 110 E HA -0.484 nan 4.350 nan 0.000 0.195 110 E C 1.635 177.975 176.600 -0.435 0.000 0.992 110 E CA 3.697 59.713 56.400 -0.640 0.000 0.804 110 E CB -0.498 28.992 29.700 -0.349 0.000 0.741 110 E HN 0.346 8.864 8.360 -0.201 -0.278 0.458 111 N N -0.437 118.098 118.700 -0.274 0.000 2.120 111 N HA -0.271 nan 4.740 nan 0.000 0.188 111 N C 2.116 177.492 175.510 -0.223 0.000 1.024 111 N CA 3.088 56.013 53.050 -0.207 0.000 0.852 111 N CB 0.086 38.476 38.487 -0.161 0.000 1.003 111 N HN -0.667 7.457 8.380 -0.234 0.116 0.424 112 L N -0.353 120.713 121.223 -0.262 0.000 1.989 112 L HA -0.290 nan 4.340 nan 0.000 0.211 112 L C 1.459 178.094 176.870 -0.392 0.000 1.071 112 L CA 3.234 57.902 54.840 -0.286 0.000 0.749 112 L CB -0.257 41.623 42.059 -0.298 0.000 0.890 112 L HN -0.616 7.373 8.230 -0.258 0.086 0.431 113 V N -1.021 118.556 119.914 -0.563 0.000 2.295 113 V HA -0.561 nan 4.120 nan 0.000 0.246 113 V C 1.572 177.485 176.094 -0.302 0.000 1.049 113 V CA 4.185 66.101 62.300 -0.639 0.000 1.024 113 V CB -0.713 30.724 31.823 -0.643 0.000 0.648 113 V HN -0.472 7.381 8.190 -0.563 0.000 0.447 114 K N -0.580 119.670 120.400 -0.250 0.000 2.074 114 K HA -0.474 nan 4.320 nan 0.000 0.209 114 K C 1.867 178.432 176.600 -0.058 0.000 1.048 114 K CA 4.096 60.310 56.287 -0.123 0.000 0.926 114 K CB -0.426 32.008 32.500 -0.110 0.000 0.713 114 K HN 0.061 8.117 8.250 -0.323 0.000 0.444 115 R N -0.983 119.487 120.500 -0.050 0.000 2.081 115 R HA -0.274 nan 4.340 nan 0.000 0.235 115 R C 2.098 178.483 176.300 0.141 0.000 1.131 115 R CA 3.375 59.511 56.100 0.060 0.000 0.960 115 R CB -0.018 30.326 30.300 0.073 0.000 0.856 115 R HN -0.270 7.935 8.270 -0.106 0.001 0.436 116 V N -1.159 118.826 119.914 0.118 0.000 2.626 116 V HA -0.265 nan 4.120 nan 0.000 0.252 116 V C 1.175 177.248 176.094 -0.036 0.000 1.067 116 V CA 2.736 65.105 62.300 0.113 0.000 1.081 116 V CB -0.691 31.227 31.823 0.158 0.000 0.686 116 V HN -0.514 7.677 8.190 0.002 0.000 0.468 117 A N 0.027 122.841 122.820 -0.009 0.000 1.855 117 A HA -0.325 nan 4.320 nan 0.000 0.215 117 A C 1.643 179.227 177.584 -0.001 0.000 1.191 117 A CA 3.596 55.635 52.037 0.003 0.000 0.613 117 A CB -0.751 18.263 19.000 0.023 0.000 0.829 117 A HN 0.479 8.522 8.150 -0.019 0.096 0.442 118 D N -1.201 119.205 120.400 0.010 0.000 2.149 118 D HA -0.334 nan 4.640 nan 0.000 0.198 118 D C 2.676 178.995 176.300 0.031 0.000 0.990 118 D CA 3.379 57.400 54.000 0.034 0.000 0.839 118 D CB -0.639 40.188 40.800 0.044 0.000 0.948 118 D HN 0.011 8.387 8.370 0.009 0.000 0.460 119 Q N -0.446 119.318 119.800 -0.060 0.000 2.030 119 Q HA -0.320 nan 4.340 nan 0.000 0.204 119 Q C 2.413 178.408 176.000 -0.009 0.000 0.986 119 Q CA 2.853 58.569 55.803 -0.145 0.000 0.843 119 Q CB -0.195 28.183 28.738 -0.601 0.000 0.904 119 Q HN -0.531 7.684 8.270 -0.077 0.009 0.420 120 M N -1.002 118.534 119.600 -0.108 0.000 2.065 120 M HA -0.432 nan 4.480 nan 0.000 0.259 120 M C 2.445 178.850 176.300 0.174 0.000 1.071 120 M CA 3.774 59.071 55.300 -0.006 0.000 1.109 120 M CB -0.203 32.361 32.600 -0.060 0.000 1.313 120 M HN -0.620 7.501 8.290 -0.178 0.063 0.408 121 Q N -1.382 118.490 119.800 0.120 0.000 2.217 121 Q HA -0.369 nan 4.340 nan 0.000 0.209 121 Q C 2.996 179.110 176.000 0.190 0.000 0.988 121 Q CA 3.296 59.176 55.803 0.128 0.000 0.878 121 Q CB -0.604 28.187 28.738 0.089 0.000 0.909 121 Q HN 0.199 8.403 8.270 0.069 0.107 0.424 122 Q N -0.385 119.579 119.800 0.272 0.000 2.096 122 Q HA -0.317 nan 4.340 nan 0.000 0.204 122 Q C 2.175 178.373 176.000 0.329 0.000 0.982 122 Q CA 3.210 59.219 55.803 0.343 0.000 0.850 122 Q CB -0.000 28.913 28.738 0.292 0.000 0.901 122 Q HN -0.173 8.130 8.270 0.246 0.114 0.422 123 Y N -3.798 116.589 120.300 0.144 0.000 2.680 123 Y HA -0.111 nan 4.550 nan 0.000 0.303 123 Y C 1.195 177.116 175.900 0.036 0.000 1.166 123 Y CA 1.313 59.466 58.100 0.089 0.000 1.344 123 Y CB -1.108 37.383 38.460 0.052 0.000 1.002 123 Y HN -0.255 8.460 8.280 0.868 0.086 0.537 124 T N -0.914 113.740 114.554 0.166 0.000 2.985 124 T HA -0.100 nan 4.350 nan 0.000 0.266 124 T C 0.426 175.086 174.700 -0.068 0.000 1.076 124 T CA 2.707 64.830 62.100 0.038 0.000 1.135 124 T CB 0.001 68.886 68.868 0.029 0.000 0.890 124 T HN -0.308 7.840 8.240 0.211 0.219 0.480 125 Q N -3.900 115.845 119.800 -0.092 0.000 2.179 125 Q HA 0.072 nan 4.340 nan 0.000 0.244 125 Q C 1.678 177.469 176.000 -0.349 0.000 0.808 125 Q CA 0.148 55.802 55.803 -0.249 0.000 0.955 125 Q CB 1.804 30.349 28.738 -0.322 0.000 1.141 125 Q HN -0.302 7.825 8.270 -0.008 0.137 0.485 126 Y N 3.337 123.570 120.300 -0.111 0.000 3.057 126 Y HA -0.265 nan 4.550 nan 0.000 0.389 126 Y C 0.449 176.269 175.900 -0.133 0.000 1.049 126 Y CA 0.175 58.194 58.100 -0.134 0.000 1.876 126 Y CB -2.302 36.049 38.460 -0.183 0.000 1.918 126 Y HN -0.123 8.160 8.280 0.005 0.000 0.446 127 G N 1.394 110.161 108.800 -0.054 0.000 2.634 127 G HA2 -0.444 nan 3.960 nan 0.000 0.309 127 G HA3 -0.444 nan 3.960 nan 0.000 0.309 127 G C 0.228 175.107 174.900 -0.035 0.000 1.265 127 G CA -0.524 44.551 45.100 -0.041 0.000 0.998 127 G HN -0.399 7.725 8.290 -0.125 0.091 0.551 128 G N 0.475 109.259 108.800 -0.028 0.000 2.451 128 G HA2 -0.171 nan 3.960 nan 0.000 0.287 128 G HA3 -0.171 nan 3.960 nan 0.000 0.287 128 G C -1.233 173.639 174.900 -0.046 0.000 0.617 128 G CA 0.955 46.036 45.100 -0.031 0.000 2.108 128 G HN -0.021 8.258 8.290 -0.019 0.000 0.531 129 V N 2.000 121.891 119.914 -0.039 0.000 2.881 129 V HA 0.007 nan 4.120 nan 0.000 0.275 129 V C -2.178 173.934 176.094 0.029 0.000 1.518 129 V CA -0.443 61.842 62.300 -0.025 0.000 0.936 129 V CB 3.207 34.949 31.823 -0.135 0.000 1.165 129 V HN -0.432 7.705 8.190 -0.030 0.034 0.447 130 R N 6.466 126.982 120.500 0.027 0.000 2.442 130 R HA 0.363 nan 4.340 nan 0.000 0.291 130 R C -1.869 174.431 176.300 -0.000 0.000 1.069 130 R CA -1.257 54.849 56.100 0.010 0.000 1.022 130 R CB 0.645 30.934 30.300 -0.018 0.000 0.976 130 R HN 0.152 8.430 8.270 0.013 0.000 0.443 131 P HA -0.046 nan 4.420 nan 0.000 0.271 131 P C -1.924 175.329 177.300 -0.079 0.000 1.233 131 P CA -0.368 62.750 63.100 0.030 0.000 0.789 131 P CB 0.644 32.385 31.700 0.069 0.000 0.951 132 Y N -0.872 119.382 120.300 -0.078 0.000 2.480 132 Y HA -0.145 nan 4.550 nan 0.000 0.341 132 Y C 0.999 176.874 175.900 -0.041 0.000 1.031 132 Y CA 1.049 59.088 58.100 -0.102 0.000 1.295 132 Y CB -0.000 38.355 38.460 -0.175 0.000 1.162 132 Y HN 0.187 8.575 8.280 0.180 0.000 0.523 133 G N 4.818 113.679 108.800 0.101 0.000 3.209 133 G HA2 0.010 nan 3.960 nan 0.000 0.274 133 G HA3 0.010 nan 3.960 nan 0.000 0.274 133 G C -2.760 172.180 174.900 0.066 0.000 0.850 133 G CA -0.200 44.944 45.100 0.074 0.000 1.907 133 G HN 0.449 9.063 8.290 0.069 -0.283 0.591 134 V N 1.417 121.369 119.914 0.065 0.000 3.177 134 V HA 0.634 nan 4.120 nan 0.000 0.287 134 V C -2.854 173.247 176.094 0.013 0.000 1.465 134 V CA -1.022 61.295 62.300 0.030 0.000 1.020 134 V CB 3.307 35.142 31.823 0.021 0.000 1.152 134 V HN -0.627 7.571 8.190 0.079 0.040 0.448 135 S N 2.222 117.915 115.700 -0.012 0.000 2.570 135 S HA 1.031 nan 4.470 nan 0.000 0.286 135 S C -2.220 172.336 174.600 -0.074 0.000 1.099 135 S CA -1.532 56.655 58.200 -0.022 0.000 0.913 135 S CB 3.794 66.989 63.200 -0.010 0.000 1.085 135 S HN 0.406 8.704 8.310 -0.019 0.000 0.480 136 L N -3.098 118.059 121.223 -0.110 0.000 2.568 136 L HA 1.014 nan 4.340 nan 0.000 0.257 136 L C -2.186 174.512 176.870 -0.287 0.000 1.024 136 L CA -0.540 54.154 54.840 -0.243 0.000 0.854 136 L CB 3.312 45.147 42.059 -0.373 0.000 1.460 136 L HN 0.636 8.831 8.230 -0.058 0.000 0.409 137 I N -6.518 113.832 120.570 -0.366 0.000 2.545 137 I HA 0.793 nan 4.170 nan 0.000 0.292 137 I C -1.824 174.086 176.117 -0.344 0.000 1.040 137 I CA -1.900 59.260 61.300 -0.233 0.000 1.068 137 I CB 3.190 41.120 38.000 -0.117 0.000 1.251 137 I HN 0.753 8.740 8.210 -0.372 0.000 0.424 138 F N 5.509 125.528 119.950 0.115 0.000 2.443 138 F HA 0.833 nan 4.527 nan 0.000 0.335 138 F C -1.488 174.420 175.800 0.180 0.000 1.104 138 F CA -1.906 56.169 58.000 0.125 0.000 1.013 138 F CB 2.664 41.735 39.000 0.117 0.000 1.136 138 F HN 0.430 8.921 8.300 0.319 0.000 0.470 139 A N 1.728 124.746 122.820 0.330 0.000 2.515 139 A HA 0.980 nan 4.320 nan 0.000 0.298 139 A C -2.212 175.586 177.584 0.357 0.000 1.059 139 A CA -1.074 51.139 52.037 0.293 0.000 0.698 139 A CB 3.485 22.616 19.000 0.217 0.000 1.289 139 A HN 1.060 9.396 8.150 0.310 0.000 0.404 140 G N -0.543 108.410 108.800 0.255 0.000 2.317 140 G HA2 0.446 nan 3.960 nan 0.000 0.293 140 G HA3 0.446 nan 3.960 nan 0.000 0.293 140 G C -3.513 171.439 174.900 0.088 0.000 1.287 140 G CA 0.855 46.079 45.100 0.207 0.000 0.850 140 G HN 0.060 8.468 8.290 0.196 0.000 0.515 141 I N 0.147 120.758 120.570 0.068 0.000 2.465 141 I HA 0.799 nan 4.170 nan 0.000 0.291 141 I C -2.536 173.636 176.117 0.091 0.000 1.014 141 I CA -3.188 58.140 61.300 0.048 0.000 1.093 141 I CB 2.373 40.366 38.000 -0.012 0.000 1.267 141 I HN -0.375 7.896 8.210 0.102 0.000 0.431 142 D N 7.507 127.944 120.400 0.061 0.000 2.668 142 D HA 0.346 nan 4.640 nan 0.000 0.249 142 D C -0.671 175.635 176.300 0.009 0.000 1.150 142 D CA -1.075 52.944 54.000 0.031 0.000 1.090 142 D CB 1.125 41.939 40.800 0.024 0.000 1.244 142 D HN 0.373 8.678 8.370 0.056 0.099 0.636 143 Q N -1.191 118.600 119.800 -0.014 0.000 2.170 143 Q HA -0.181 nan 4.340 nan 0.000 0.203 143 Q C 1.457 177.452 176.000 -0.007 0.000 0.976 143 Q CA 2.338 58.129 55.803 -0.020 0.000 0.858 143 Q CB 0.118 28.834 28.738 -0.036 0.000 0.907 143 Q HN -0.113 8.142 8.270 -0.026 0.000 0.433 144 I N -4.250 116.321 120.570 0.003 0.000 2.480 144 I HA -0.102 nan 4.170 nan 0.000 0.251 144 I C 0.529 176.653 176.117 0.012 0.000 1.124 144 I CA 0.871 62.177 61.300 0.010 0.000 1.444 144 I CB 0.979 38.994 38.000 0.025 0.000 1.098 144 I HN -0.117 8.421 8.210 0.006 -0.325 0.428 145 G N -3.235 105.575 108.800 0.017 0.000 2.320 145 G HA2 -0.082 nan 3.960 nan 0.000 0.274 145 G HA3 -0.082 nan 3.960 nan 0.000 0.274 145 G C -3.355 171.549 174.900 0.007 0.000 1.324 145 G CA -0.277 44.826 45.100 0.005 0.000 0.957 145 G HN -0.401 8.103 8.290 0.024 -0.200 0.481 146 P HA 0.221 nan 4.420 nan 0.000 0.268 146 P C -1.710 175.591 177.300 0.002 0.000 1.204 146 P CA 0.356 63.428 63.100 -0.047 0.000 0.768 146 P CB 0.192 31.813 31.700 -0.132 0.000 0.842 147 R N 0.547 121.082 120.500 0.058 0.000 2.771 147 R HA 0.688 nan 4.340 nan 0.000 0.274 147 R C -2.207 174.169 176.300 0.128 0.000 0.987 147 R CA -1.369 54.800 56.100 0.115 0.000 0.908 147 R CB 4.511 35.009 30.300 0.330 0.000 1.213 147 R HN 0.935 9.244 8.270 0.064 0.000 0.468 148 L N 1.106 122.308 121.223 -0.034 0.000 2.516 148 L HA 0.659 nan 4.340 nan 0.000 0.267 148 L C -2.437 174.333 176.870 -0.167 0.000 0.957 148 L CA -0.124 54.731 54.840 0.026 0.000 0.860 148 L CB 3.382 45.435 42.059 -0.010 0.000 1.265 148 L HN -0.003 8.209 8.230 -0.279 -0.149 0.403 149 F N 5.376 125.452 119.950 0.210 0.000 2.588 149 F HA 0.868 nan 4.527 nan 0.000 0.314 149 F C -1.966 173.982 175.800 0.247 0.000 1.069 149 F CA -1.591 56.566 58.000 0.261 0.000 0.931 149 F CB 4.387 43.525 39.000 0.231 0.000 1.260 149 F HN 0.919 9.510 8.300 0.485 0.000 0.465 150 D N -0.397 120.271 120.400 0.447 0.000 2.490 150 D HA 0.675 nan 4.640 nan 0.000 0.232 150 D C -2.391 174.076 176.300 0.279 0.000 1.053 150 D CA -2.127 52.025 54.000 0.254 0.000 0.914 150 D CB 3.627 44.482 40.800 0.090 0.000 1.431 150 D HN 0.391 9.081 8.370 0.532 0.000 0.483 151 C N 0.222 119.628 119.300 0.177 0.000 2.752 151 C HA 0.628 nan 4.460 nan 0.000 0.360 151 C C -2.031 173.014 174.990 0.091 0.000 1.081 151 C CA -1.280 57.837 59.018 0.165 0.000 1.272 151 C CB 2.716 30.596 27.740 0.234 0.000 1.754 151 C HN 0.456 8.745 8.230 0.098 0.000 0.483 152 D N 6.653 127.103 120.400 0.084 0.000 2.487 152 D HA 0.538 nan 4.640 nan 0.000 0.262 152 D C -1.112 175.222 176.300 0.056 0.000 1.130 152 D CA -2.483 51.553 54.000 0.060 0.000 1.038 152 D CB -0.526 40.311 40.800 0.062 0.000 1.142 152 D HN -0.235 8.195 8.370 0.100 0.000 0.575 153 P HA -0.130 nan 4.420 nan 0.000 0.220 153 P C -0.664 176.677 177.300 0.068 0.000 1.148 153 P CA 2.237 65.377 63.100 0.068 0.000 0.803 153 P CB -0.155 31.587 31.700 0.070 0.000 0.782 154 A N -5.826 117.027 122.820 0.056 0.000 2.119 154 A HA -0.113 nan 4.320 nan 0.000 0.217 154 A C 0.640 178.257 177.584 0.056 0.000 1.153 154 A CA 0.519 52.586 52.037 0.049 0.000 0.692 154 A CB -0.487 18.537 19.000 0.039 0.000 0.799 154 A HN -0.238 8.149 8.150 0.055 -0.204 0.458 155 G N -3.426 105.410 108.800 0.060 0.000 2.141 155 G HA2 -0.301 nan 3.960 nan 0.000 0.231 155 G HA3 -0.301 nan 3.960 nan 0.000 0.231 155 G C -0.392 174.546 174.900 0.064 0.000 0.984 155 G CA -0.183 44.952 45.100 0.058 0.000 0.660 155 G HN -0.287 7.958 8.290 0.060 0.081 0.525 156 T N 2.652 117.248 114.554 0.071 0.000 2.869 156 T HA 0.157 nan 4.350 nan 0.000 0.295 156 T C -1.384 173.382 174.700 0.110 0.000 0.987 156 T CA 1.048 63.195 62.100 0.079 0.000 1.109 156 T CB 0.952 69.864 68.868 0.073 0.000 0.932 156 T HN 0.100 8.669 8.240 0.069 -0.288 0.518 157 I N 3.920 124.562 120.570 0.120 0.000 2.730 157 I HA 0.611 nan 4.170 nan 0.000 0.298 157 I C -2.363 173.864 176.117 0.184 0.000 1.089 157 I CA -2.044 59.365 61.300 0.182 0.000 1.041 157 I CB 3.183 41.283 38.000 0.166 0.000 1.235 157 I HN 0.136 8.404 8.210 0.096 0.000 0.423 158 N N 6.510 125.356 118.700 0.244 0.000 2.405 158 N HA 0.239 nan 4.740 nan 0.000 0.274 158 N C -2.774 172.721 175.510 -0.025 0.000 1.170 158 N CA -0.464 52.616 53.050 0.050 0.000 0.848 158 N CB 3.992 42.366 38.487 -0.188 0.000 1.629 158 N HN 0.069 8.744 8.380 0.342 -0.091 0.481 159 E N 1.004 121.004 120.200 -0.334 0.000 2.191 159 E HA 0.419 nan 4.350 nan 0.000 0.278 159 E C -1.272 175.017 176.600 -0.519 0.000 0.972 159 E CA -0.901 55.092 56.400 -0.678 0.000 0.804 159 E CB 1.662 30.821 29.700 -0.902 0.000 1.110 159 E HN 0.169 8.364 8.360 -0.275 0.000 0.394 160 Y N 4.637 124.734 120.300 -0.338 0.000 2.659 160 Y HA 0.202 nan 4.550 nan 0.000 0.333 160 Y C -0.838 174.939 175.900 -0.205 0.000 1.064 160 Y CA -0.831 57.139 58.100 -0.218 0.000 1.141 160 Y CB 2.090 40.444 38.460 -0.176 0.000 1.316 160 Y HN 0.741 8.931 8.280 -0.149 0.000 0.509 161 K N -1.064 119.335 120.400 -0.002 0.000 2.242 161 K HA -0.040 nan 4.320 nan 0.000 0.200 161 K C -1.092 175.367 176.600 -0.235 0.000 1.050 161 K CA 0.471 56.708 56.287 -0.083 0.000 0.981 161 K CB 1.252 33.704 32.500 -0.080 0.000 0.795 161 K HN 0.301 8.577 8.250 0.044 0.000 0.477 162 A N -5.679 116.984 122.820 -0.261 0.000 2.590 162 A HA 0.435 nan 4.320 nan 0.000 0.294 162 A C -1.903 175.520 177.584 -0.267 0.000 1.046 162 A CA -0.197 51.642 52.037 -0.331 0.000 0.684 162 A CB 2.034 20.617 19.000 -0.695 0.000 1.279 162 A HN -0.729 7.360 8.150 -0.102 0.000 0.415 163 T N -0.504 113.861 114.554 -0.316 0.000 2.700 163 T HA 0.291 nan 4.350 nan 0.000 0.307 163 T C -2.572 171.938 174.700 -0.315 0.000 1.580 163 T CA -0.145 61.685 62.100 -0.449 0.000 0.992 163 T CB 2.214 70.391 68.868 -1.152 0.000 1.577 163 T HN 1.023 9.009 8.240 -0.253 0.102 0.496 164 A N 0.149 122.796 122.820 -0.289 0.000 2.524 164 A HA 1.061 nan 4.320 nan 0.000 0.289 164 A C -2.812 174.667 177.584 -0.176 0.000 1.248 164 A CA -1.253 50.668 52.037 -0.194 0.000 0.712 164 A CB 2.929 21.848 19.000 -0.137 0.000 1.312 164 A HN 0.100 8.052 8.150 -0.330 0.000 0.441 165 I N -2.188 118.308 120.570 -0.124 0.000 2.897 165 I HA 0.200 nan 4.170 nan 0.000 0.299 165 I C -1.824 174.251 176.117 -0.069 0.000 1.527 165 I CA -0.977 60.266 61.300 -0.095 0.000 0.979 165 I CB 3.917 41.855 38.000 -0.103 0.000 1.360 165 I HN 0.745 8.887 8.210 -0.114 0.000 0.495 166 G N 3.468 112.239 108.800 -0.048 0.000 2.445 166 G HA2 -0.367 nan 3.960 nan 0.000 0.212 166 G HA3 -0.367 nan 3.960 nan 0.000 0.212 166 G C 0.036 174.922 174.900 -0.024 0.000 1.217 166 G CA 0.139 45.217 45.100 -0.036 0.000 1.002 166 G HN -0.338 7.927 8.290 -0.041 0.000 0.574 167 S N 3.455 119.142 115.700 -0.021 0.000 2.380 167 S HA -0.180 nan 4.470 nan 0.000 0.217 167 S C 2.464 177.058 174.600 -0.011 0.000 1.036 167 S CA 2.715 60.907 58.200 -0.013 0.000 1.050 167 S CB -0.123 63.069 63.200 -0.013 0.000 1.016 167 S HN -0.035 8.151 8.310 -0.025 0.109 0.419 168 G N 0.029 108.820 108.800 -0.016 0.000 3.375 168 G HA2 -0.001 nan 3.960 nan 0.000 0.247 168 G HA3 -0.001 nan 3.960 nan 0.000 0.247 168 G C -0.519 174.372 174.900 -0.015 0.000 1.343 168 G CA -0.632 44.461 45.100 -0.011 0.000 1.368 168 G HN 0.381 8.658 8.290 -0.022 0.000 0.549 169 K N 1.922 122.311 120.400 -0.019 0.000 1.987 169 K HA -0.405 nan 4.320 nan 0.000 0.216 169 K C 0.895 177.489 176.600 -0.009 0.000 1.051 169 K CA 3.951 60.222 56.287 -0.027 0.000 0.942 169 K CB -0.143 32.341 32.500 -0.028 0.000 0.722 169 K HN -0.329 7.804 8.250 -0.016 0.107 0.444 170 D N -0.979 119.424 120.400 0.006 0.000 2.149 170 D HA -0.365 nan 4.640 nan 0.000 0.194 170 D C 1.887 178.206 176.300 0.032 0.000 1.001 170 D CA 3.512 57.524 54.000 0.020 0.000 0.849 170 D CB -0.852 39.962 40.800 0.023 0.000 0.939 170 D HN 0.331 8.704 8.370 0.005 0.000 0.449 171 A N -0.368 122.471 122.820 0.032 0.000 1.834 171 A HA -0.181 nan 4.320 nan 0.000 0.216 171 A C 2.108 179.741 177.584 0.080 0.000 1.203 171 A CA 2.956 55.025 52.037 0.053 0.000 0.621 171 A CB -0.896 18.130 19.000 0.043 0.000 0.841 171 A HN -0.157 7.998 8.150 0.021 0.008 0.446 172 V N -0.874 119.066 119.914 0.043 0.000 2.392 172 V HA -0.358 nan 4.120 nan 0.000 0.249 172 V C 1.542 177.665 176.094 0.048 0.000 1.059 172 V CA 3.536 65.850 62.300 0.023 0.000 1.051 172 V CB -0.493 31.294 31.823 -0.060 0.000 0.658 172 V HN -0.378 7.822 8.190 0.016 0.000 0.455 173 V N -0.277 119.652 119.914 0.024 0.000 2.407 173 V HA -0.510 nan 4.120 nan 0.000 0.248 173 V C 1.467 177.608 176.094 0.077 0.000 1.055 173 V CA 4.368 66.681 62.300 0.022 0.000 1.049 173 V CB -0.891 30.932 31.823 0.000 0.000 0.662 173 V HN 0.720 8.907 8.190 0.010 0.009 0.455 174 S N 1.161 116.919 115.700 0.096 0.000 2.356 174 S HA -0.323 nan 4.470 nan 0.000 0.223 174 S C 1.700 176.397 174.600 0.161 0.000 1.032 174 S CA 4.124 62.385 58.200 0.102 0.000 1.005 174 S CB -0.345 62.902 63.200 0.078 0.000 0.867 174 S HN -0.423 7.930 8.310 0.082 0.006 0.449 175 F N 2.899 122.862 119.950 0.021 0.000 2.063 175 F HA -0.400 nan 4.527 nan 0.000 0.298 175 F C 1.125 176.957 175.800 0.053 0.000 1.109 175 F CA 3.140 61.159 58.000 0.031 0.000 1.212 175 F CB -0.022 38.992 39.000 0.024 0.000 0.973 175 F HN -0.572 7.899 8.300 0.285 0.000 0.480 176 L N -2.133 119.352 121.223 0.435 0.000 2.017 176 L HA -0.422 nan 4.340 nan 0.000 0.208 176 L C 2.406 179.426 176.870 0.250 0.000 1.073 176 L CA 2.564 57.598 54.840 0.322 0.000 0.745 176 L CB -1.662 40.465 42.059 0.114 0.000 0.894 176 L HN -0.218 8.208 8.230 0.326 0.000 0.432 177 E N -0.828 119.467 120.200 0.159 0.000 2.233 177 E HA -0.341 nan 4.350 nan 0.000 0.199 177 E C 1.800 178.469 176.600 0.116 0.000 1.004 177 E CA 2.759 59.229 56.400 0.116 0.000 0.819 177 E CB -0.165 29.585 29.700 0.083 0.000 0.738 177 E HN -0.065 8.217 8.360 0.143 0.164 0.478 178 R N -2.071 118.498 120.500 0.114 0.000 2.084 178 R HA 0.040 nan 4.340 nan 0.000 0.209 178 R C 2.007 178.348 176.300 0.069 0.000 1.173 178 R CA 1.463 57.598 56.100 0.057 0.000 1.053 178 R CB 1.316 31.604 30.300 -0.019 0.000 0.948 178 R HN -0.285 7.911 8.270 0.141 0.159 0.460 179 E N -1.441 118.816 120.200 0.094 0.000 2.419 179 E HA -0.030 nan 4.350 nan 0.000 0.190 179 E C -0.958 175.771 176.600 0.214 0.000 1.040 179 E CA -0.299 56.168 56.400 0.113 0.000 0.900 179 E CB 0.628 30.350 29.700 0.038 0.000 1.054 179 E HN 0.008 8.333 8.360 0.119 0.106 0.462 180 Y N 2.107 122.485 120.300 0.130 0.000 2.465 180 Y HA -0.198 nan 4.550 nan 0.000 0.331 180 Y C -1.283 174.666 175.900 0.081 0.000 1.102 180 Y CA 0.960 59.127 58.100 0.112 0.000 1.358 180 Y CB 0.394 38.912 38.460 0.098 0.000 1.213 180 Y HN -0.450 7.966 8.280 0.327 0.060 0.525 181 K N 9.348 129.366 120.400 -0.636 0.000 2.316 181 K HA 0.141 nan 4.320 nan 0.000 0.267 181 K C 0.231 176.382 176.600 -0.748 0.000 1.025 181 K CA -2.102 53.888 56.287 -0.495 0.000 0.896 181 K CB 0.941 33.301 32.500 -0.232 0.000 1.124 181 K HN 0.210 8.108 8.250 -0.586 0.000 0.451 182 E N 6.939 126.852 120.200 -0.479 0.000 2.124 182 E HA -0.475 nan 4.350 nan 0.000 0.244 182 E C 0.777 177.307 176.600 -0.116 0.000 1.019 182 E CA 3.057 59.325 56.400 -0.221 0.000 0.941 182 E CB 0.175 29.849 29.700 -0.044 0.000 0.851 182 E HN 0.629 8.801 8.360 -0.312 0.000 0.537 183 N N -0.403 118.269 118.700 -0.047 0.000 2.994 183 N HA -0.032 nan 4.740 nan 0.000 0.306 183 N C -1.347 174.177 175.510 0.023 0.000 1.348 183 N CA -0.490 52.573 53.050 0.022 0.000 1.109 183 N CB -0.193 38.315 38.487 0.034 0.000 1.415 183 N HN 0.180 8.529 8.380 -0.052 0.000 0.529 184 L N 3.120 124.336 121.223 -0.011 0.000 2.462 184 L HA 0.161 nan 4.340 nan 0.000 0.272 184 L C -2.034 174.858 176.870 0.035 0.000 1.166 184 L CA -2.083 52.749 54.840 -0.014 0.000 0.880 184 L CB 0.407 42.428 42.059 -0.064 0.000 1.142 184 L HN -0.594 7.518 8.230 -0.063 0.080 0.473 185 P HA 0.062 nan 4.420 nan 0.000 0.271 185 P C 0.382 177.562 177.300 -0.200 0.000 1.218 185 P CA -0.375 62.709 63.100 -0.025 0.000 0.780 185 P CB 0.747 32.442 31.700 -0.008 0.000 0.901 186 E N 6.062 125.982 120.200 -0.466 0.000 2.110 186 E HA -0.525 nan 4.350 nan 0.000 0.225 186 E C 1.899 178.289 176.600 -0.349 0.000 1.063 186 E CA 4.832 60.736 56.400 -0.826 0.000 0.906 186 E CB 0.017 29.287 29.700 -0.716 0.000 0.795 186 E HN 0.377 8.546 8.360 -0.317 0.000 0.479 187 K N -2.183 118.153 120.400 -0.107 0.000 2.059 187 K HA -0.361 nan 4.320 nan 0.000 0.212 187 K C 2.528 179.180 176.600 0.087 0.000 1.050 187 K CA 3.430 59.777 56.287 0.101 0.000 0.927 187 K CB -0.475 32.097 32.500 0.120 0.000 0.714 187 K HN 0.099 8.291 8.250 -0.097 0.000 0.447 188 E N -1.638 118.564 120.200 0.003 0.000 2.152 188 E HA -0.261 nan 4.350 nan 0.000 0.192 188 E C 2.118 178.706 176.600 -0.019 0.000 0.983 188 E CA 2.600 59.007 56.400 0.011 0.000 0.818 188 E CB -0.157 29.542 29.700 -0.002 0.000 0.758 188 E HN -0.393 7.947 8.360 -0.032 0.001 0.467 189 A N 0.513 123.276 122.820 -0.095 0.000 1.865 189 A HA -0.202 nan 4.320 nan 0.000 0.217 189 A C 2.060 179.587 177.584 -0.095 0.000 1.191 189 A CA 3.325 55.308 52.037 -0.090 0.000 0.623 189 A CB -0.781 18.101 19.000 -0.196 0.000 0.826 189 A HN 0.216 8.089 8.150 -0.147 0.189 0.444 190 V N -2.528 117.273 119.914 -0.188 0.000 2.392 190 V HA -0.505 nan 4.120 nan 0.000 0.249 190 V C 1.372 177.390 176.094 -0.128 0.000 1.059 190 V CA 4.159 66.305 62.300 -0.257 0.000 1.051 190 V CB -0.760 30.728 31.823 -0.558 0.000 0.658 190 V HN 0.602 8.542 8.190 -0.239 0.107 0.455 191 T N 4.075 118.635 114.554 0.010 0.000 2.595 191 T HA -0.353 nan 4.350 nan 0.000 0.264 191 T C 1.564 176.276 174.700 0.019 0.000 1.058 191 T CA 5.005 67.156 62.100 0.085 0.000 1.166 191 T CB -0.695 68.246 68.868 0.122 0.000 0.863 191 T HN -0.566 7.608 8.240 0.028 0.083 0.415 192 L N 0.780 122.018 121.223 0.024 0.000 2.089 192 L HA -0.408 nan 4.340 nan 0.000 0.213 192 L C 1.760 178.567 176.870 -0.105 0.000 1.079 192 L CA 2.918 57.778 54.840 0.033 0.000 0.758 192 L CB -0.734 41.375 42.059 0.083 0.000 0.891 192 L HN 0.241 8.488 8.230 0.029 0.000 0.433 193 G N -1.194 107.547 108.800 -0.098 0.000 2.505 193 G HA2 -0.386 nan 3.960 nan 0.000 0.214 193 G HA3 -0.386 nan 3.960 nan 0.000 0.214 193 G C 0.679 175.450 174.900 -0.214 0.000 1.237 193 G CA 1.831 46.834 45.100 -0.162 0.000 0.802 193 G HN 0.061 8.240 8.290 -0.058 0.075 0.549 194 I N 2.445 122.926 120.570 -0.148 0.000 2.236 194 I HA -0.556 nan 4.170 nan 0.000 0.249 194 I C 1.330 177.375 176.117 -0.121 0.000 1.102 194 I CA 3.112 64.343 61.300 -0.114 0.000 1.365 194 I CB -0.067 37.908 38.000 -0.041 0.000 1.051 194 I HN 0.385 8.410 8.210 -0.129 0.107 0.420 195 K N -0.409 119.913 120.400 -0.130 0.000 2.001 195 K HA -0.384 nan 4.320 nan 0.000 0.208 195 K C 1.625 178.008 176.600 -0.362 0.000 1.048 195 K CA 3.756 59.985 56.287 -0.096 0.000 0.932 195 K CB -0.121 32.413 32.500 0.055 0.000 0.715 195 K HN 0.217 8.378 8.250 -0.109 0.024 0.437 196 A N -0.699 121.555 122.820 -0.944 0.000 1.865 196 A HA -0.276 nan 4.320 nan 0.000 0.217 196 A C 2.084 179.367 177.584 -0.502 0.000 1.191 196 A CA 3.043 54.211 52.037 -1.449 0.000 0.623 196 A CB -0.892 17.358 19.000 -1.250 0.000 0.826 196 A HN -0.364 7.249 8.150 -0.788 0.065 0.444 197 L N -1.951 119.081 121.223 -0.318 0.000 2.012 197 L HA -0.395 nan 4.340 nan 0.000 0.210 197 L C 1.459 178.267 176.870 -0.103 0.000 1.073 197 L CA 2.933 57.672 54.840 -0.168 0.000 0.748 197 L CB -0.398 41.578 42.059 -0.137 0.000 0.891 197 L HN 0.172 8.089 8.230 -0.343 0.107 0.431 198 K N -1.724 118.621 120.400 -0.093 0.000 1.969 198 K HA -0.530 nan 4.320 nan 0.000 0.223 198 K C 2.200 178.807 176.600 0.012 0.000 1.048 198 K CA 3.754 60.025 56.287 -0.027 0.000 0.983 198 K CB -0.152 32.347 32.500 -0.003 0.000 0.738 198 K HN 0.083 8.147 8.250 -0.128 0.108 0.446 199 S N -1.412 114.327 115.700 0.065 0.000 2.425 199 S HA -0.462 nan 4.470 nan 0.000 0.256 199 S C 1.712 176.366 174.600 0.089 0.000 1.101 199 S CA 3.260 61.542 58.200 0.137 0.000 1.188 199 S CB -0.750 62.654 63.200 0.340 0.000 1.085 199 S HN -0.075 8.270 8.310 0.059 0.000 0.439 200 S N 2.092 117.831 115.700 0.065 0.000 2.557 200 S HA -0.183 nan 4.470 nan 0.000 0.225 200 S C 1.928 176.541 174.600 0.021 0.000 1.092 200 S CA 2.073 60.297 58.200 0.039 0.000 1.310 200 S CB 0.306 63.509 63.200 0.005 0.000 1.147 200 S HN -0.583 7.757 8.310 0.049 -0.001 0.402 201 L N -0.469 120.755 121.223 0.001 0.000 2.349 201 L HA -0.130 nan 4.340 nan 0.000 0.220 201 L C 2.247 179.120 176.870 0.004 0.000 1.130 201 L CA 1.644 56.483 54.840 -0.002 0.000 0.791 201 L CB -0.215 41.836 42.059 -0.014 0.000 0.918 201 L HN -0.523 7.700 8.230 -0.012 0.000 0.444 202 E N -1.292 118.914 120.200 0.010 0.000 2.651 202 E HA -0.104 nan 4.350 nan 0.000 0.236 202 E C 1.104 177.716 176.600 0.019 0.000 1.422 202 E CA -0.262 56.147 56.400 0.015 0.000 1.534 202 E CB -2.304 27.407 29.700 0.018 0.000 1.381 202 E HN -0.053 8.262 8.360 0.012 0.052 0.435 203 E N 0.382 120.592 120.200 0.016 0.000 2.216 203 E HA -0.103 nan 4.350 nan 0.000 0.192 203 E C 0.885 177.492 176.600 0.012 0.000 0.988 203 E CA 1.275 57.684 56.400 0.015 0.000 0.834 203 E CB 0.048 29.756 29.700 0.013 0.000 0.772 203 E HN 0.061 8.310 8.360 0.013 0.119 0.479 204 G N -1.081 107.724 108.800 0.009 0.000 3.440 204 G HA2 0.019 nan 3.960 nan 0.000 0.263 204 G HA3 0.019 nan 3.960 nan 0.000 0.263 204 G C -0.742 174.163 174.900 0.007 0.000 1.236 204 G CA -0.853 44.251 45.100 0.007 0.000 0.927 204 G HN -0.513 7.767 8.290 0.008 0.015 0.530 205 E N -0.517 119.689 120.200 0.010 0.000 4.201 205 E HA -0.625 nan 4.350 nan 0.000 0.197 205 E C -1.062 175.544 176.600 0.010 0.000 1.283 205 E CA 2.307 58.714 56.400 0.012 0.000 2.240 205 E CB -1.281 28.425 29.700 0.010 0.000 1.878 205 E HN -0.415 7.776 8.360 0.012 0.177 0.315 206 E N 0.843 121.047 120.200 0.008 0.000 2.328 206 E HA -0.169 nan 4.350 nan 0.000 0.265 206 E C 0.114 176.716 176.600 0.004 0.000 1.057 206 E CA 0.055 56.459 56.400 0.007 0.000 0.916 206 E CB 0.330 30.033 29.700 0.005 0.000 0.993 206 E HN -0.225 8.098 8.360 0.007 0.041 0.446 207 L N 6.945 128.171 121.223 0.005 0.000 2.478 207 L HA -0.169 nan 4.340 nan 0.000 0.223 207 L C -0.873 175.995 176.870 -0.003 0.000 1.140 207 L CA 0.867 55.706 54.840 -0.001 0.000 0.842 207 L CB -0.206 41.853 42.059 0.000 0.000 0.953 207 L HN 0.288 8.523 8.230 0.008 0.000 0.452 208 K N -3.689 116.712 120.400 0.002 0.000 1.860 208 K HA -0.360 nan 4.320 nan 0.000 0.320 208 K C -1.607 174.995 176.600 0.004 0.000 1.716 208 K CA 1.032 57.320 56.287 0.002 0.000 0.609 208 K CB -0.655 31.843 32.500 -0.003 0.000 0.915 208 K HN -0.656 7.545 8.250 0.004 0.052 0.766 209 A N 0.565 123.386 122.820 0.002 0.000 2.256 209 A HA 0.455 nan 4.320 nan 0.000 0.317 209 A C -2.677 174.903 177.584 -0.008 0.000 1.318 209 A CA -2.477 49.563 52.037 0.005 0.000 0.894 209 A CB 0.525 19.530 19.000 0.009 0.000 1.165 209 A HN 0.156 8.305 8.150 -0.002 0.000 0.525 210 P HA 0.224 nan 4.420 nan 0.000 0.278 210 P C -1.840 175.431 177.300 -0.047 0.000 1.238 210 P CA -0.814 62.262 63.100 -0.040 0.000 0.794 210 P CB 0.832 32.499 31.700 -0.054 0.000 0.955 211 E N 2.469 122.630 120.200 -0.064 0.000 2.156 211 E HA 0.348 nan 4.350 nan 0.000 0.279 211 E C -1.742 174.789 176.600 -0.115 0.000 0.965 211 E CA -1.290 55.071 56.400 -0.065 0.000 0.789 211 E CB 2.736 32.403 29.700 -0.055 0.000 1.098 211 E HN 0.574 8.892 8.360 -0.070 0.000 0.397 212 I N 4.382 124.863 120.570 -0.148 0.000 2.619 212 I HA 0.729 nan 4.170 nan 0.000 0.292 212 I C -2.920 173.062 176.117 -0.225 0.000 1.100 212 I CA -2.240 58.891 61.300 -0.281 0.000 1.043 212 I CB 3.779 41.454 38.000 -0.542 0.000 1.239 212 I HN 0.371 8.525 8.210 -0.094 0.000 0.420 213 A N 6.420 129.155 122.820 -0.140 0.000 2.515 213 A HA 0.961 nan 4.320 nan 0.000 0.298 213 A C -2.833 174.879 177.584 0.215 0.000 1.059 213 A CA -1.047 51.047 52.037 0.095 0.000 0.698 213 A CB 3.581 22.622 19.000 0.069 0.000 1.289 213 A HN 0.659 8.714 8.150 -0.157 0.000 0.404 214 S N -0.200 115.740 115.700 0.400 0.000 2.550 214 S HA 1.035 nan 4.470 nan 0.000 0.270 214 S C -2.137 172.524 174.600 0.102 0.000 1.145 214 S CA -0.915 57.481 58.200 0.328 0.000 0.852 214 S CB 3.507 66.924 63.200 0.362 0.000 1.119 214 S HN 1.051 9.530 8.310 0.461 0.108 0.465 215 I N -0.745 119.685 120.570 -0.233 0.000 2.865 215 I HA 0.499 nan 4.170 nan 0.000 0.302 215 I C -3.103 172.879 176.117 -0.224 0.000 1.140 215 I CA -1.815 59.222 61.300 -0.438 0.000 1.021 215 I CB 3.709 41.041 38.000 -1.114 0.000 1.233 215 I HN 0.464 8.588 8.210 -0.144 0.000 0.427 216 T N 6.068 120.532 114.554 -0.150 0.000 2.876 216 T HA 0.491 nan 4.350 nan 0.000 0.289 216 T C -1.471 173.174 174.700 -0.090 0.000 1.014 216 T CA -2.123 59.922 62.100 -0.092 0.000 0.986 216 T CB 2.161 71.058 68.868 0.048 0.000 1.021 216 T HN 0.140 8.285 8.240 -0.159 0.000 0.458 217 V N 6.700 126.565 119.914 -0.082 0.000 2.843 217 V HA -0.206 nan 4.120 nan 0.000 0.305 217 V C 0.577 176.671 176.094 0.000 0.000 1.120 217 V CA 2.053 64.333 62.300 -0.033 0.000 1.254 217 V CB -0.037 31.768 31.823 -0.029 0.000 0.901 217 V HN 0.547 8.672 8.190 -0.109 0.000 0.503 218 G N 5.580 114.402 108.800 0.036 0.000 2.258 218 G HA2 -0.235 nan 3.960 nan 0.000 0.233 218 G HA3 -0.235 nan 3.960 nan 0.000 0.233 218 G C -1.254 173.683 174.900 0.061 0.000 1.006 218 G CA -0.077 45.053 45.100 0.050 0.000 0.620 218 G HN 0.433 8.758 8.290 0.059 0.000 0.511 219 N N -0.125 118.580 118.700 0.009 0.000 2.902 219 N HA 0.256 nan 4.740 nan 0.000 0.268 219 N C -2.021 173.318 175.510 -0.284 0.000 1.450 219 N CA -1.084 51.928 53.050 -0.062 0.000 0.819 219 N CB 1.770 40.228 38.487 -0.049 0.000 1.540 219 N HN 0.032 8.332 8.380 -0.020 0.067 0.545 220 K N -2.319 117.845 120.400 -0.393 0.000 2.138 220 K HA 0.071 nan 4.320 nan 0.000 0.251 220 K C 0.113 176.564 176.600 -0.248 0.000 1.015 220 K CA 0.004 55.958 56.287 -0.555 0.000 0.917 220 K CB 0.702 32.957 32.500 -0.409 0.000 1.021 220 K HN -0.015 8.092 8.250 -0.238 0.000 0.485 221 Y N 0.085 120.251 120.300 -0.224 0.000 2.683 221 Y HA -0.227 nan 4.550 nan 0.000 0.340 221 Y C -0.027 175.854 175.900 -0.032 0.000 1.245 221 Y CA 2.258 60.311 58.100 -0.079 0.000 1.485 221 Y CB 0.647 39.081 38.460 -0.044 0.000 1.328 221 Y HN -0.301 7.928 8.280 -0.085 0.000 0.603 222 R N 3.785 124.446 120.500 0.269 0.000 2.476 222 R HA 0.403 nan 4.340 nan 0.000 0.305 222 R C -1.932 174.539 176.300 0.285 0.000 0.965 222 R CA -1.355 54.859 56.100 0.191 0.000 0.867 222 R CB 2.921 33.284 30.300 0.106 0.000 1.176 222 R HN 0.841 9.201 8.270 0.334 0.110 0.447 223 I N 6.864 127.555 120.570 0.202 0.000 2.353 223 I HA 0.179 nan 4.170 nan 0.000 0.293 223 I C -0.400 175.873 176.117 0.260 0.000 0.992 223 I CA -1.034 60.395 61.300 0.214 0.000 1.268 223 I CB 1.140 39.199 38.000 0.099 0.000 1.387 223 I HN 0.290 8.580 8.210 0.135 0.000 0.478 224 Y N 7.821 128.129 120.300 0.014 0.000 2.411 224 Y HA -0.211 nan 4.550 nan 0.000 0.333 224 Y C 0.164 176.077 175.900 0.021 0.000 1.186 224 Y CA -0.212 57.897 58.100 0.015 0.000 1.381 224 Y CB 0.457 38.908 38.460 -0.014 0.000 1.273 224 Y HN 0.235 8.797 8.280 0.470 0.000 0.546 225 D N 2.323 122.807 120.400 0.140 0.000 2.313 225 D HA -0.017 nan 4.640 nan 0.000 0.247 225 D C 0.726 177.092 176.300 0.110 0.000 1.094 225 D CA -0.756 53.300 54.000 0.092 0.000 0.925 225 D CB 1.575 42.402 40.800 0.046 0.000 1.188 225 D HN -0.083 8.467 8.370 0.076 -0.134 0.430 226 Q N 2.719 122.565 119.800 0.077 0.000 2.142 226 Q HA -0.497 nan 4.340 nan 0.000 0.213 226 Q C 1.717 177.767 176.000 0.083 0.000 1.004 226 Q CA 3.889 59.734 55.803 0.070 0.000 0.883 226 Q CB -0.017 28.748 28.738 0.045 0.000 0.939 226 Q HN 0.654 8.961 8.270 0.061 0.000 0.413 227 E N -2.286 117.957 120.200 0.072 0.000 2.047 227 E HA -0.282 nan 4.350 nan 0.000 0.191 227 E C 2.023 178.688 176.600 0.108 0.000 0.987 227 E CA 2.521 58.961 56.400 0.067 0.000 0.799 227 E CB -0.622 29.101 29.700 0.039 0.000 0.752 227 E HN 0.025 8.493 8.360 0.059 -0.072 0.449 228 E N -0.017 120.268 120.200 0.142 0.000 2.058 228 E HA -0.337 nan 4.350 nan 0.000 0.194 228 E C 2.313 179.201 176.600 0.481 0.000 0.997 228 E CA 2.845 59.393 56.400 0.247 0.000 0.801 228 E CB 0.085 29.893 29.700 0.181 0.000 0.746 228 E HN -0.695 7.947 8.360 0.113 -0.215 0.450 229 V N -0.031 120.125 119.914 0.403 0.000 2.358 229 V HA -0.360 nan 4.120 nan 0.000 0.246 229 V C 1.293 177.578 176.094 0.319 0.000 1.047 229 V CA 3.723 66.249 62.300 0.376 0.000 1.035 229 V CB -0.328 31.589 31.823 0.157 0.000 0.658 229 V HN -0.276 8.092 8.190 0.296 0.000 0.452 230 K N -0.356 120.158 120.400 0.189 0.000 2.281 230 K HA -0.347 nan 4.320 nan 0.000 0.203 230 K C 1.675 178.326 176.600 0.084 0.000 1.046 230 K CA 2.700 59.054 56.287 0.112 0.000 0.938 230 K CB -0.336 32.205 32.500 0.069 0.000 0.737 230 K HN -0.354 7.934 8.250 0.167 0.062 0.458 231 K N -2.146 118.304 120.400 0.084 0.000 2.103 231 K HA -0.190 nan 4.320 nan 0.000 0.204 231 K C 1.458 177.935 176.600 -0.205 0.000 1.052 231 K CA 2.620 58.847 56.287 -0.100 0.000 0.945 231 K CB 0.335 32.710 32.500 -0.208 0.000 0.722 231 K HN -0.407 7.779 8.250 0.164 0.162 0.443 232 F N -2.532 117.438 119.950 0.033 0.000 2.416 232 F HA -0.146 nan 4.527 nan 0.000 0.296 232 F C 1.061 176.863 175.800 0.004 0.000 1.099 232 F CA 0.763 58.774 58.000 0.018 0.000 1.427 232 F CB 0.403 39.414 39.000 0.017 0.000 1.079 232 F HN -0.555 7.882 8.300 0.417 0.114 0.536 233 L N 0.000 121.331 121.223 0.179 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.898 54.840 0.096 0.000 0.813 233 L CB 0.000 42.105 42.059 0.077 0.000 0.961 233 L HN 0.000 8.239 8.230 0.215 0.120 0.502