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 3lex_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYASWIRQF PGNKLEWMGY DATA SEQUENCE INYSGYTSYN PSLKSRISIT RDTSENQFFL QVTPEDTATY FcAYGNYLPA DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVXXXX XGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.248 176.300 -0.087 0.000 2.045 1 D CA 0.000 53.952 54.000 -0.081 0.000 0.868 1 D CB 0.000 40.726 40.800 -0.124 0.000 0.688 2 V N 1.689 121.511 119.914 -0.152 0.000 2.435 2 V HA 0.497 4.619 4.120 0.003 0.000 0.290 2 V C -0.143 175.914 176.094 -0.063 0.000 1.030 2 V CA -0.463 61.745 62.300 -0.154 0.000 0.881 2 V CB 1.506 33.080 31.823 -0.415 0.000 0.983 2 V HN 0.289 nan 8.190 nan 0.000 0.445 3 Q N 3.614 123.399 119.800 -0.025 0.000 2.312 3 Q HA 0.688 5.030 4.340 0.003 0.000 0.263 3 Q C -1.650 174.370 176.000 0.033 0.000 0.995 3 Q CA -0.799 55.015 55.803 0.019 0.000 0.853 3 Q CB 2.517 31.264 28.738 0.015 0.000 1.300 3 Q HN 0.511 nan 8.270 nan 0.000 0.448 4 L N 2.018 123.283 121.223 0.070 0.000 2.346 4 L HA 0.469 4.811 4.340 0.003 0.000 0.274 4 L C -0.690 176.202 176.870 0.037 0.000 1.007 4 L CA -0.428 54.446 54.840 0.056 0.000 0.818 4 L CB 1.937 44.058 42.059 0.103 0.000 1.284 4 L HN 0.521 nan 8.230 nan 0.000 0.424 5 Q N 1.479 121.273 119.800 -0.011 0.000 2.350 5 Q HA 0.458 4.800 4.340 0.003 0.000 0.255 5 Q C -1.439 174.546 176.000 -0.024 0.000 0.951 5 Q CA -0.459 55.342 55.803 -0.002 0.000 0.751 5 Q CB 1.404 30.143 28.738 0.001 0.000 1.296 5 Q HN 0.570 nan 8.270 nan 0.000 0.453 6 E N 1.004 121.209 120.200 0.008 0.000 2.349 6 E HA 0.636 4.988 4.350 0.003 0.000 0.265 6 E C -0.778 175.849 176.600 0.046 0.000 1.064 6 E CA -0.124 56.311 56.400 0.058 0.000 0.886 6 E CB 1.389 31.169 29.700 0.134 0.000 1.036 6 E HN 0.578 nan 8.360 nan 0.000 0.413 7 S N -0.026 115.709 115.700 0.058 0.000 2.565 7 S HA 0.905 5.376 4.470 0.003 0.000 0.269 7 S C -0.264 174.336 174.600 0.000 0.000 1.153 7 S CA -0.445 57.766 58.200 0.018 0.000 0.835 7 S CB 1.898 65.105 63.200 0.012 0.000 1.122 7 S HN 0.911 nan 8.310 nan 0.000 0.462 8 G N 0.421 109.201 108.800 -0.033 0.000 2.336 8 G HA2 0.487 4.448 3.960 0.003 0.000 0.300 8 G HA3 0.487 4.448 3.960 0.003 0.000 0.300 8 G C -3.550 171.300 174.900 -0.083 0.000 1.375 8 G CA -0.799 44.262 45.100 -0.065 0.000 0.885 8 G HN 0.745 nan 8.290 nan 0.000 0.599 9 P HA 0.296 nan 4.420 nan 0.000 0.263 9 P C 1.096 178.335 177.300 -0.102 0.000 1.195 9 P CA 0.692 63.737 63.100 -0.090 0.000 0.762 9 P CB 1.000 32.648 31.700 -0.088 0.000 0.799 10 G N 2.145 110.889 108.800 -0.092 0.000 2.572 10 G HA2 0.086 4.048 3.960 0.003 0.000 0.216 10 G HA3 0.086 4.048 3.960 0.003 0.000 0.216 10 G C -0.077 174.772 174.900 -0.085 0.000 1.133 10 G CA 0.342 45.384 45.100 -0.096 0.000 0.791 10 G HN 0.450 nan 8.290 nan 0.000 0.538 11 L N 1.057 122.242 121.223 -0.064 0.000 2.409 11 L HA 0.680 5.022 4.340 0.003 0.000 0.272 11 L C -0.615 176.250 176.870 -0.008 0.000 0.980 11 L CA -1.391 53.437 54.840 -0.021 0.000 0.826 11 L CB 2.300 44.367 42.059 0.014 0.000 1.268 11 L HN 0.032 nan 8.230 nan 0.000 0.407 12 V N 1.966 121.883 119.914 0.005 0.000 2.735 12 V HA 0.628 4.749 4.120 0.003 0.000 0.310 12 V C -0.474 175.638 176.094 0.029 0.000 1.061 12 V CA -0.918 61.380 62.300 -0.004 0.000 0.913 12 V CB 1.705 33.502 31.823 -0.045 0.000 1.005 12 V HN 0.893 nan 8.190 nan 0.000 0.428 13 K N 4.451 124.864 120.400 0.022 0.000 2.270 13 K HA 0.466 4.788 4.320 0.003 0.000 0.276 13 K C -2.458 174.154 176.600 0.019 0.000 1.023 13 K CA -1.650 54.655 56.287 0.030 0.000 0.955 13 K CB 0.954 33.465 32.500 0.019 0.000 0.975 13 K HN 0.595 nan 8.250 nan 0.000 0.471 14 P HA -0.038 nan 4.420 nan 0.000 0.266 14 P C -0.515 176.789 177.300 0.007 0.000 1.193 14 P CA 0.435 63.548 63.100 0.021 0.000 0.770 14 P CB 0.700 32.414 31.700 0.023 0.000 0.836 15 S N -1.789 113.913 115.700 0.003 0.000 2.261 15 S HA -0.163 4.309 4.470 0.003 0.000 0.247 15 S C 0.740 175.331 174.600 -0.015 0.000 1.195 15 S CA 1.119 59.316 58.200 -0.005 0.000 1.464 15 S CB -1.234 61.963 63.200 -0.004 0.000 1.835 15 S HN 0.580 nan 8.310 nan 0.000 0.598 16 Q N 1.450 121.240 119.800 -0.017 0.000 2.247 16 Q HA 0.629 4.971 4.340 0.003 0.000 0.184 16 Q C 0.579 176.553 176.000 -0.042 0.000 1.067 16 Q CA 0.225 56.011 55.803 -0.029 0.000 1.115 16 Q CB 0.277 28.999 28.738 -0.027 0.000 1.147 16 Q HN 0.669 nan 8.270 nan 0.000 0.599 17 S N -0.430 115.235 115.700 -0.059 0.000 2.503 17 S HA 0.591 5.063 4.470 0.003 0.000 0.301 17 S C -0.624 173.911 174.600 -0.108 0.000 1.087 17 S CA -0.914 57.237 58.200 -0.081 0.000 1.042 17 S CB 1.234 64.383 63.200 -0.085 0.000 1.043 17 S HN 0.390 nan 8.310 nan 0.000 0.489 18 L N 2.090 123.226 121.223 -0.144 0.000 2.350 18 L HA 0.743 5.084 4.340 0.003 0.000 0.275 18 L C -0.146 176.583 176.870 -0.235 0.000 1.099 18 L CA 0.372 55.087 54.840 -0.208 0.000 0.808 18 L CB 1.597 43.486 42.059 -0.284 0.000 1.149 18 L HN 0.903 nan 8.230 nan 0.000 0.442 19 S N 4.917 120.476 115.700 -0.235 0.000 2.733 19 S HA 0.770 5.242 4.470 0.003 0.000 0.294 19 S C -1.337 173.128 174.600 -0.225 0.000 1.149 19 S CA -0.563 57.508 58.200 -0.215 0.000 1.034 19 S CB 0.498 63.608 63.200 -0.150 0.000 1.015 19 S HN 0.486 nan 8.310 nan 0.000 0.486 20 L N 3.511 124.560 121.223 -0.290 0.000 2.370 20 L HA 0.689 5.031 4.340 0.003 0.000 0.266 20 L C 0.051 176.901 176.870 -0.034 0.000 1.002 20 L CA -0.158 54.517 54.840 -0.276 0.000 0.818 20 L CB 2.180 43.859 42.059 -0.633 0.000 1.325 20 L HN 0.667 nan 8.230 nan 0.000 0.418 21 T N 0.454 115.073 114.554 0.108 0.000 2.829 21 T HA 0.379 4.731 4.350 0.003 0.000 0.280 21 T C -0.984 173.755 174.700 0.066 0.000 0.999 21 T CA -0.337 61.832 62.100 0.117 0.000 0.983 21 T CB 1.378 70.335 68.868 0.148 0.000 0.968 21 T HN 0.617 nan 8.240 nan 0.000 0.446 22 c N 4.032 122.480 118.600 -0.252 0.000 2.293 22 c HA 0.629 5.201 4.570 0.003 0.000 0.323 22 c C 0.329 174.167 174.090 -0.419 0.000 1.240 22 c CA -0.288 55.742 56.329 -0.498 0.000 1.497 22 c CB -0.960 40.772 42.510 -1.297 0.000 2.171 22 c HN 0.933 nan 8.230 nan 0.000 0.465 23 T N 5.664 120.099 114.554 -0.198 0.000 2.744 23 T HA 0.450 4.801 4.350 0.003 0.000 0.291 23 T C -0.143 174.526 174.700 -0.052 0.000 0.957 23 T CA -0.210 61.825 62.100 -0.108 0.000 1.002 23 T CB 1.027 69.864 68.868 -0.053 0.000 0.919 23 T HN 0.557 nan 8.240 nan 0.000 0.468 24 V N 4.050 123.958 119.914 -0.010 0.000 2.483 24 V HA 0.578 4.700 4.120 0.003 0.000 0.295 24 V C 0.302 176.402 176.094 0.011 0.000 1.035 24 V CA -0.613 61.699 62.300 0.021 0.000 0.896 24 V CB 1.881 33.745 31.823 0.069 0.000 0.986 24 V HN 0.954 nan 8.190 nan 0.000 0.447 25 T N 2.459 117.017 114.554 0.007 0.000 2.876 25 T HA 0.649 5.001 4.350 0.003 0.000 0.289 25 T C 0.760 175.469 174.700 0.014 0.000 1.014 25 T CA 0.359 62.464 62.100 0.008 0.000 0.986 25 T CB 1.541 70.411 68.868 0.005 0.000 1.021 25 T HN 1.306 nan 8.240 nan 0.000 0.458 26 G N 1.157 109.971 108.800 0.022 0.000 2.175 26 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 26 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 26 G C -0.301 174.668 174.900 0.115 0.000 0.982 26 G CA 0.262 45.386 45.100 0.040 0.000 0.641 26 G HN 0.881 nan 8.290 nan 0.000 0.527 27 Y N 0.667 120.918 120.300 -0.081 0.000 2.465 27 Y HA 0.504 5.060 4.550 0.010 0.000 0.323 27 Y C -0.312 175.534 175.900 -0.091 0.000 1.191 27 Y CA -0.341 57.701 58.100 -0.096 0.000 1.082 27 Y CB 1.164 39.544 38.460 -0.134 0.000 1.334 27 Y HN 0.221 nan 8.280 nan 0.000 0.449 28 S N 5.982 121.391 115.700 -0.486 0.000 2.528 28 S HA 0.223 4.695 4.470 0.003 0.000 0.277 28 S C 1.516 175.969 174.600 -0.245 0.000 1.297 28 S CA -0.313 57.703 58.200 -0.307 0.000 1.052 28 S CB 0.312 63.327 63.200 -0.307 0.000 0.917 28 S HN 0.678 nan 8.310 nan 0.000 0.492 29 I N 0.727 121.256 120.570 -0.069 0.000 3.083 29 I HA -0.078 4.094 4.170 0.003 0.000 0.273 29 I C 1.711 177.820 176.117 -0.013 0.000 1.297 29 I CA 1.004 62.296 61.300 -0.013 0.000 1.452 29 I CB -0.947 37.050 38.000 -0.006 0.000 1.078 29 I HN 0.652 nan 8.210 nan 0.000 0.484 30 T N -3.362 111.157 114.554 -0.058 0.000 3.081 30 T HA 0.183 4.535 4.350 0.003 0.000 0.250 30 T C 1.676 176.366 174.700 -0.017 0.000 1.100 30 T CA 0.596 62.696 62.100 -0.000 0.000 1.038 30 T CB 0.064 68.915 68.868 -0.028 0.000 0.962 30 T HN 0.322 nan 8.240 nan 0.000 0.516 31 S N 1.113 116.681 115.700 -0.221 0.000 2.377 31 S HA 0.157 4.629 4.470 0.003 0.000 0.223 31 S C 0.437 174.750 174.600 -0.479 0.000 1.030 31 S CA 0.611 58.591 58.200 -0.367 0.000 0.970 31 S CB -0.135 62.643 63.200 -0.704 0.000 0.830 31 S HN 0.702 nan 8.310 nan 0.000 0.473 32 D N -2.473 117.674 120.400 -0.423 0.000 2.808 32 D HA 0.391 5.032 4.640 0.003 0.000 0.294 32 D C -1.918 174.210 176.300 -0.287 0.000 1.278 32 D CA -0.382 53.173 54.000 -0.741 0.000 0.756 32 D CB 0.324 40.561 40.800 -0.939 0.000 1.271 32 D HN -0.081 nan 8.370 nan 0.000 0.425 33 Y N -2.211 118.111 120.300 0.036 0.000 2.506 33 Y HA 0.149 4.699 4.550 -0.000 0.000 0.065 33 Y C 0.230 175.976 175.900 -0.258 0.000 1.701 33 Y CA -0.406 57.693 58.100 -0.001 0.000 1.420 33 Y CB -1.550 36.942 38.460 0.053 0.000 2.065 33 Y HN 0.563 nan 8.280 nan 0.000 0.254 34 A N 0.119 122.730 122.820 -0.348 0.000 2.869 34 A HA 0.987 5.309 4.320 0.003 0.000 0.244 34 A C -0.238 177.157 177.584 -0.315 0.000 1.374 34 A CA 0.143 51.768 52.037 -0.687 0.000 0.913 34 A CB 1.639 19.782 19.000 -1.429 0.000 1.589 34 A HN 1.185 nan 8.150 nan 0.000 0.485 35 S N -2.917 112.760 115.700 -0.039 0.000 2.622 35 S HA 0.386 4.857 4.470 0.003 0.000 0.275 35 S C -2.184 172.434 174.600 0.030 0.000 1.112 35 S CA -0.501 57.806 58.200 0.178 0.000 0.837 35 S CB 0.304 63.699 63.200 0.325 0.000 1.082 35 S HN 0.597 nan 8.310 nan 0.000 0.456 36 W N 1.787 123.195 121.300 0.180 0.000 2.529 36 W HA 0.794 5.460 4.660 0.010 0.000 0.321 36 W C -0.602 175.923 176.519 0.010 0.000 1.047 36 W CA -0.391 57.028 57.345 0.123 0.000 1.216 36 W CB 0.995 30.531 29.460 0.126 0.000 1.357 36 W HN 0.406 nan 8.180 nan 0.000 0.489 37 I N 3.766 124.524 120.570 0.314 0.000 2.686 37 I HA 0.500 4.671 4.170 0.003 0.000 0.295 37 I C -0.369 175.888 176.117 0.235 0.000 1.114 37 I CA -1.353 60.084 61.300 0.228 0.000 1.038 37 I CB 2.004 40.111 38.000 0.178 0.000 1.238 37 I HN 0.377 nan 8.210 nan 0.000 0.420 38 R N 4.228 124.723 120.500 -0.009 0.000 2.740 38 R HA 0.652 4.994 4.340 0.003 0.000 0.282 38 R C -1.165 174.972 176.300 -0.272 0.000 0.969 38 R CA -0.916 54.982 56.100 -0.336 0.000 0.918 38 R CB 2.109 31.801 30.300 -1.014 0.000 1.175 38 R HN 0.603 nan 8.270 nan 0.000 0.464 39 Q N 2.926 122.605 119.800 -0.202 0.000 2.341 39 Q HA 0.304 4.646 4.340 0.003 0.000 0.268 39 Q C -1.415 174.483 176.000 -0.170 0.000 1.013 39 Q CA -0.668 55.097 55.803 -0.062 0.000 0.798 39 Q CB 1.023 29.909 28.738 0.247 0.000 1.253 39 Q HN 0.566 nan 8.270 nan 0.000 0.457 40 F N 3.827 123.808 119.950 0.052 0.000 2.403 40 F HA 0.328 4.858 4.527 0.005 0.000 0.320 40 F C -1.615 174.223 175.800 0.062 0.000 1.176 40 F CA -1.927 56.099 58.000 0.044 0.000 1.206 40 F CB 0.214 39.240 39.000 0.043 0.000 1.235 40 F HN 0.485 nan 8.300 nan 0.000 0.565 41 P HA 0.114 nan 4.420 nan 0.000 0.262 41 P C 0.512 177.913 177.300 0.168 0.000 1.182 41 P CA 1.140 64.352 63.100 0.187 0.000 0.761 41 P CB 0.371 32.173 31.700 0.170 0.000 0.795 42 G N 3.112 111.991 108.800 0.132 0.000 2.194 42 G HA2 -0.261 3.701 3.960 0.003 0.000 0.236 42 G HA3 -0.261 3.701 3.960 0.003 0.000 0.236 42 G C 0.680 175.648 174.900 0.113 0.000 0.987 42 G CA 0.129 45.294 45.100 0.108 0.000 0.635 42 G HN 0.525 nan 8.290 nan 0.000 0.520 43 N N -0.996 117.788 118.700 0.139 0.000 2.984 43 N HA -0.149 4.592 4.740 0.003 0.000 0.227 43 N C 0.526 176.118 175.510 0.138 0.000 0.903 43 N CA 1.753 54.876 53.050 0.121 0.000 0.995 43 N CB -0.900 37.633 38.487 0.077 0.000 1.065 43 N HN 0.953 nan 8.380 nan 0.000 0.585 44 K N 1.542 122.062 120.400 0.199 0.000 2.448 44 K HA 0.203 4.524 4.320 0.003 0.000 0.278 44 K C -0.136 176.621 176.600 0.261 0.000 1.009 44 K CA 0.261 56.689 56.287 0.236 0.000 0.995 44 K CB 0.399 33.069 32.500 0.283 0.000 0.917 44 K HN 0.144 nan 8.250 nan 0.000 0.481 45 L N 3.766 125.113 121.223 0.205 0.000 2.307 45 L HA 0.353 4.695 4.340 0.003 0.000 0.284 45 L C -0.247 176.760 176.870 0.229 0.000 1.023 45 L CA -0.451 54.500 54.840 0.186 0.000 0.810 45 L CB 1.644 43.808 42.059 0.175 0.000 1.231 45 L HN 0.740 nan 8.230 nan 0.000 0.423 46 E N 2.788 123.103 120.200 0.191 0.000 2.218 46 E HA 0.144 4.495 4.350 0.003 0.000 0.263 46 E C -1.636 175.114 176.600 0.250 0.000 0.879 46 E CA -0.790 55.754 56.400 0.240 0.000 0.762 46 E CB 1.459 31.319 29.700 0.266 0.000 1.166 46 E HN 0.498 nan 8.360 nan 0.000 0.415 47 W N 6.773 128.157 121.300 0.140 0.000 2.266 47 W HA 0.178 4.838 4.660 0.001 0.000 0.317 47 W C 0.142 176.758 176.519 0.161 0.000 1.310 47 W CA -0.021 57.408 57.345 0.140 0.000 1.207 47 W CB 0.741 30.279 29.460 0.130 0.000 1.199 47 W HN 0.712 nan 8.180 nan 0.000 0.544 48 M N 4.575 123.836 119.600 -0.566 0.000 2.556 48 M HA 0.348 4.830 4.480 0.003 0.000 0.264 48 M C 0.987 176.752 176.300 -0.891 0.000 1.163 48 M CA 1.118 56.129 55.300 -0.481 0.000 1.186 48 M CB 0.133 32.651 32.600 -0.137 0.000 1.321 48 M HN 0.580 nan 8.290 nan 0.000 0.485 49 G N -0.382 107.609 108.800 -1.349 0.000 2.321 49 G HA2 0.343 4.304 3.960 0.003 0.000 0.298 49 G HA3 0.343 4.304 3.960 0.003 0.000 0.298 49 G C -2.196 172.650 174.900 -0.090 0.000 1.385 49 G CA -0.932 43.607 45.100 -0.934 0.000 0.856 49 G HN 0.332 nan 8.290 nan 0.000 0.584 50 Y N -1.420 118.997 120.300 0.194 0.000 2.638 50 Y HA 0.869 5.422 4.550 0.006 0.000 0.339 50 Y C -0.895 175.055 175.900 0.083 0.000 1.084 50 Y CA -1.680 56.537 58.100 0.196 0.000 1.068 50 Y CB 2.139 40.742 38.460 0.238 0.000 1.294 50 Y HN 0.720 nan 8.280 nan 0.000 0.480 51 I N 3.635 124.394 120.570 0.315 0.000 2.436 51 I HA 0.358 4.530 4.170 0.003 0.000 0.289 51 I C -1.171 174.995 176.117 0.082 0.000 1.010 51 I CA -0.805 60.609 61.300 0.191 0.000 1.098 51 I CB 1.214 39.278 38.000 0.106 0.000 1.266 51 I HN 0.963 nan 8.210 nan 0.000 0.434 52 N N 5.595 124.348 118.700 0.089 0.000 2.418 52 N HA 0.028 4.770 4.740 0.003 0.000 0.283 52 N C 0.584 176.021 175.510 -0.121 0.000 1.267 52 N CA 0.087 53.054 53.050 -0.138 0.000 0.975 52 N CB 0.044 38.423 38.487 -0.180 0.000 1.167 52 N HN 0.676 nan 8.380 nan 0.000 0.581 53 Y N -2.589 117.641 120.300 -0.116 0.000 2.497 53 Y HA 0.182 4.735 4.550 0.006 0.000 0.292 53 Y C 1.290 177.135 175.900 -0.092 0.000 1.137 53 Y CA 0.744 58.786 58.100 -0.097 0.000 1.285 53 Y CB -0.548 37.860 38.460 -0.086 0.000 0.991 53 Y HN 0.331 nan 8.280 nan 0.000 0.556 54 S N -0.304 114.977 115.700 -0.698 0.000 2.548 54 S HA 0.314 4.786 4.470 0.003 0.000 0.215 54 S C 1.708 175.974 174.600 -0.558 0.000 0.976 54 S CA 0.494 58.308 58.200 -0.643 0.000 0.908 54 S CB -0.046 62.682 63.200 -0.786 0.000 0.781 54 S HN 0.923 nan 8.310 nan 0.000 0.519 55 G N 0.688 109.270 108.800 -0.364 0.000 2.157 55 G HA2 -0.244 3.718 3.960 0.003 0.000 0.239 55 G HA3 -0.244 3.718 3.960 0.003 0.000 0.239 55 G C -0.251 174.528 174.900 -0.202 0.000 0.982 55 G CA -0.424 44.533 45.100 -0.239 0.000 0.650 55 G HN 0.434 nan 8.290 nan 0.000 0.527 56 Y N 2.105 122.381 120.300 -0.041 0.000 2.377 56 Y HA 0.511 5.062 4.550 0.002 0.000 0.330 56 Y C 1.360 177.258 175.900 -0.003 0.000 1.108 56 Y CA 0.028 58.121 58.100 -0.012 0.000 1.308 56 Y CB 0.969 39.438 38.460 0.014 0.000 1.216 56 Y HN 0.311 nan 8.280 nan 0.000 0.518 57 T N -1.009 113.573 114.554 0.048 0.000 2.940 57 T HA 0.730 5.082 4.350 0.003 0.000 0.288 57 T C -0.443 173.935 174.700 -0.538 0.000 1.033 57 T CA -0.999 60.940 62.100 -0.268 0.000 1.033 57 T CB 1.887 70.517 68.868 -0.397 0.000 1.079 57 T HN 0.506 nan 8.240 nan 0.000 0.496 58 S N 0.747 115.912 115.700 -0.891 0.000 2.572 58 S HA 0.639 5.111 4.470 0.003 0.000 0.274 58 S C -2.055 172.175 174.600 -0.616 0.000 1.150 58 S CA -0.752 57.022 58.200 -0.710 0.000 0.944 58 S CB 0.597 63.404 63.200 -0.654 0.000 1.071 58 S HN 0.624 nan 8.310 nan 0.000 0.479 59 Y N 2.223 122.474 120.300 -0.083 0.000 2.485 59 Y HA 0.480 5.031 4.550 0.003 0.000 0.345 59 Y C 0.525 176.395 175.900 -0.049 0.000 0.998 59 Y CA -1.479 56.525 58.100 -0.160 0.000 1.059 59 Y CB 0.876 39.276 38.460 -0.099 0.000 1.234 59 Y HN 0.668 nan 8.280 nan 0.000 0.461 60 N N 3.794 122.495 118.700 0.001 0.000 2.411 60 N HA 0.007 4.749 4.740 0.003 0.000 0.265 60 N C -1.943 173.656 175.510 0.149 0.000 1.266 60 N CA -1.028 52.119 53.050 0.162 0.000 0.889 60 N CB 1.112 39.655 38.487 0.093 0.000 1.069 60 N HN 0.340 nan 8.380 nan 0.000 0.476 61 P HA -0.099 nan 4.420 nan 0.000 0.217 61 P C 0.935 178.290 177.300 0.092 0.000 1.148 61 P CA 1.224 64.398 63.100 0.123 0.000 0.834 61 P CB 0.245 32.015 31.700 0.117 0.000 0.783 62 S N -1.428 114.330 115.700 0.097 0.000 2.474 62 S HA 0.001 4.473 4.470 0.003 0.000 0.235 62 S C 1.444 176.076 174.600 0.054 0.000 0.997 62 S CA 0.898 59.144 58.200 0.077 0.000 0.949 62 S CB -0.520 62.736 63.200 0.094 0.000 0.766 62 S HN 0.182 nan 8.310 nan 0.000 0.517 63 L N -0.400 120.847 121.223 0.040 0.000 2.920 63 L HA 0.257 4.599 4.340 0.003 0.000 0.257 63 L C 1.761 178.602 176.870 -0.049 0.000 1.150 63 L CA -0.034 54.803 54.840 -0.005 0.000 0.959 63 L CB 0.031 42.075 42.059 -0.024 0.000 1.321 63 L HN 0.022 nan 8.230 nan 0.000 0.555 64 K N 1.040 121.439 120.400 -0.001 0.000 2.034 64 K HA -0.214 4.108 4.320 0.003 0.000 0.214 64 K C 2.091 178.658 176.600 -0.056 0.000 1.051 64 K CA 2.114 58.401 56.287 -0.000 0.000 0.931 64 K CB -0.311 32.248 32.500 0.098 0.000 0.715 64 K HN 0.377 nan 8.250 nan 0.000 0.446 65 S N 0.381 116.067 115.700 -0.024 0.000 2.547 65 S HA -0.083 4.388 4.470 0.003 0.000 0.235 65 S C 1.719 176.283 174.600 -0.060 0.000 0.980 65 S CA 0.853 59.036 58.200 -0.028 0.000 0.941 65 S CB 0.045 63.241 63.200 -0.007 0.000 0.763 65 S HN 0.266 nan 8.310 nan 0.000 0.532 66 R N -0.537 119.908 120.500 -0.092 0.000 2.469 66 R HA 0.527 4.869 4.340 0.003 0.000 0.250 66 R C 0.047 176.251 176.300 -0.160 0.000 0.909 66 R CA -0.090 55.952 56.100 -0.097 0.000 1.050 66 R CB 0.467 30.731 30.300 -0.059 0.000 1.256 66 R HN 0.489 nan 8.270 nan 0.000 0.550 67 I N -0.083 120.327 120.570 -0.268 0.000 2.740 67 I HA 0.421 4.593 4.170 0.003 0.000 0.303 67 I C -1.387 174.361 176.117 -0.614 0.000 1.044 67 I CA -0.677 60.384 61.300 -0.399 0.000 1.064 67 I CB 2.268 40.006 38.000 -0.436 0.000 1.249 67 I HN -0.040 nan 8.210 nan 0.000 0.433 68 S N 6.439 121.866 115.700 -0.455 0.000 2.536 68 S HA 0.655 5.126 4.470 0.003 0.000 0.271 68 S C -1.259 173.322 174.600 -0.032 0.000 1.134 68 S CA -0.592 57.421 58.200 -0.311 0.000 0.897 68 S CB 1.355 64.493 63.200 -0.104 0.000 1.094 68 S HN 0.461 nan 8.310 nan 0.000 0.473 69 I N 3.823 124.564 120.570 0.285 0.000 2.436 69 I HA 0.477 4.649 4.170 0.003 0.000 0.289 69 I C 0.255 176.583 176.117 0.353 0.000 1.010 69 I CA -0.441 61.082 61.300 0.372 0.000 1.098 69 I CB 2.263 40.580 38.000 0.529 0.000 1.266 69 I HN 0.798 nan 8.210 nan 0.000 0.434 70 T N 3.076 117.858 114.554 0.380 0.000 2.742 70 T HA 0.835 5.187 4.350 0.003 0.000 0.282 70 T C -0.543 174.456 174.700 0.498 0.000 1.025 70 T CA -0.995 61.318 62.100 0.354 0.000 1.020 70 T CB 2.349 71.372 68.868 0.258 0.000 1.317 70 T HN 0.784 nan 8.240 nan 0.000 0.538 71 R N -0.642 120.118 120.500 0.434 0.000 2.752 71 R HA 0.717 5.059 4.340 0.003 0.000 0.271 71 R C -2.160 174.387 176.300 0.413 0.000 1.026 71 R CA -0.903 55.447 56.100 0.417 0.000 0.901 71 R CB 1.413 31.854 30.300 0.235 0.000 1.243 71 R HN 0.592 nan 8.270 nan 0.000 0.463 72 D N 1.077 121.701 120.400 0.374 0.000 2.402 72 D HA 0.113 4.755 4.640 0.003 0.000 0.252 72 D C 0.468 176.857 176.300 0.149 0.000 1.294 72 D CA -0.361 53.803 54.000 0.274 0.000 0.948 72 D CB 1.989 43.015 40.800 0.377 0.000 1.202 72 D HN 0.688 nan 8.370 nan 0.000 0.561 73 T N -0.327 114.285 114.554 0.096 0.000 2.962 73 T HA -0.153 4.199 4.350 0.003 0.000 0.270 73 T C 1.782 176.504 174.700 0.037 0.000 1.088 73 T CA 1.394 63.524 62.100 0.050 0.000 1.127 73 T CB -0.079 68.804 68.868 0.025 0.000 0.883 73 T HN 0.249 nan 8.240 nan 0.000 0.493 74 S N 1.521 117.249 115.700 0.048 0.000 2.428 74 S HA -0.014 4.458 4.470 0.003 0.000 0.230 74 S C 1.813 176.436 174.600 0.039 0.000 1.014 74 S CA 0.432 58.653 58.200 0.035 0.000 0.957 74 S CB -0.236 62.985 63.200 0.035 0.000 0.784 74 S HN 0.518 nan 8.310 nan 0.000 0.499 75 E N 0.954 121.192 120.200 0.063 0.000 2.481 75 E HA 0.166 4.518 4.350 0.003 0.000 0.198 75 E C -0.092 176.531 176.600 0.039 0.000 1.027 75 E CA -0.168 56.269 56.400 0.061 0.000 0.900 75 E CB -0.290 29.476 29.700 0.109 0.000 0.993 75 E HN 0.529 nan 8.360 nan 0.000 0.482 76 N N 2.129 120.850 118.700 0.035 0.000 2.714 76 N HA -0.203 4.538 4.740 0.003 0.000 0.253 76 N C -1.105 174.416 175.510 0.017 0.000 1.024 76 N CA 0.707 53.772 53.050 0.025 0.000 0.726 76 N CB -0.834 37.657 38.487 0.007 0.000 0.908 76 N HN 0.238 nan 8.380 nan 0.000 0.542 77 Q N -0.077 119.716 119.800 -0.013 0.000 2.413 77 Q HA 0.650 4.992 4.340 0.003 0.000 0.276 77 Q C -0.565 175.288 176.000 -0.245 0.000 1.099 77 Q CA -0.973 54.706 55.803 -0.206 0.000 0.814 77 Q CB 1.444 29.956 28.738 -0.378 0.000 1.379 77 Q HN 0.313 nan 8.270 nan 0.000 0.436 78 F N -1.016 118.630 119.950 -0.506 0.000 2.593 78 F HA 0.836 5.363 4.527 -0.001 0.000 0.320 78 F C -1.395 174.161 175.800 -0.406 0.000 1.060 78 F CA -1.399 56.373 58.000 -0.382 0.000 0.940 78 F CB 1.005 39.995 39.000 -0.017 0.000 1.268 78 F HN 0.337 nan 8.300 nan 0.000 0.475 79 F N 1.824 122.014 119.950 0.401 0.000 2.565 79 F HA 0.632 5.163 4.527 0.007 0.000 0.313 79 F C -0.929 174.926 175.800 0.093 0.000 1.091 79 F CA -1.092 57.025 58.000 0.194 0.000 0.915 79 F CB 2.087 41.126 39.000 0.065 0.000 1.208 79 F HN 0.591 nan 8.300 nan 0.000 0.453 80 L N 3.472 124.529 121.223 -0.275 0.000 2.307 80 L HA 0.568 4.910 4.340 0.003 0.000 0.284 80 L C -1.036 175.619 176.870 -0.358 0.000 1.023 80 L CA -0.235 54.228 54.840 -0.627 0.000 0.810 80 L CB 1.158 42.272 42.059 -1.574 0.000 1.231 80 L HN 0.527 nan 8.230 nan 0.000 0.423 81 Q N 5.421 125.074 119.800 -0.246 0.000 2.356 81 Q HA 0.829 5.171 4.340 0.003 0.000 0.270 81 Q C -1.381 174.494 176.000 -0.209 0.000 1.058 81 Q CA -0.749 54.932 55.803 -0.204 0.000 0.802 81 Q CB 2.857 31.516 28.738 -0.132 0.000 1.303 81 Q HN 0.663 nan 8.270 nan 0.000 0.444 82 V N -2.193 117.716 119.914 -0.008 0.000 3.002 82 V HA 0.695 4.817 4.120 0.003 0.000 0.259 82 V C -0.729 175.381 176.094 0.027 0.000 1.748 82 V CA -0.834 61.473 62.300 0.012 0.000 0.954 82 V CB 1.200 33.024 31.823 0.002 0.000 1.323 82 V HN 0.928 nan 8.190 nan 0.000 0.458 83 T N -0.693 113.890 114.554 0.048 0.000 2.907 83 T HA 0.792 5.144 4.350 0.003 0.000 0.290 83 T C -2.333 172.414 174.700 0.077 0.000 1.066 83 T CA -1.725 60.405 62.100 0.051 0.000 1.012 83 T CB 2.198 71.092 68.868 0.042 0.000 1.184 83 T HN 0.495 nan 8.240 nan 0.000 0.522 84 P HA -0.077 nan 4.420 nan 0.000 0.218 84 P C 1.251 178.622 177.300 0.118 0.000 1.146 84 P CA 0.915 64.073 63.100 0.098 0.000 0.813 84 P CB 0.052 31.798 31.700 0.077 0.000 0.778 85 E N -0.602 119.656 120.200 0.097 0.000 2.338 85 E HA -0.131 4.221 4.350 0.003 0.000 0.197 85 E C 0.969 177.701 176.600 0.221 0.000 1.007 85 E CA 0.870 57.331 56.400 0.101 0.000 0.849 85 E CB -0.716 29.004 29.700 0.033 0.000 0.774 85 E HN 0.414 nan 8.360 nan 0.000 0.506 86 D N 0.725 121.259 120.400 0.223 0.000 2.340 86 D HA -0.011 4.631 4.640 0.003 0.000 0.220 86 D C -0.051 176.441 176.300 0.320 0.000 1.039 86 D CA 0.265 54.444 54.000 0.299 0.000 0.866 86 D CB 0.115 41.041 40.800 0.209 0.000 0.913 86 D HN -0.023 nan 8.370 nan 0.000 0.523 87 T N 1.437 116.154 114.554 0.271 0.000 2.867 87 T HA 0.419 4.771 4.350 0.003 0.000 0.297 87 T C 0.252 175.103 174.700 0.252 0.000 0.989 87 T CA 0.036 62.283 62.100 0.246 0.000 1.159 87 T CB 1.013 70.005 68.868 0.207 0.000 0.928 87 T HN 0.150 nan 8.240 nan 0.000 0.538 88 A N 3.101 126.044 122.820 0.204 0.000 2.490 88 A HA 0.612 4.934 4.320 0.003 0.000 0.292 88 A C -0.408 177.181 177.584 0.009 0.000 1.047 88 A CA -1.016 51.018 52.037 -0.005 0.000 0.632 88 A CB 0.767 19.502 19.000 -0.443 0.000 1.323 88 A HN 0.543 nan 8.150 nan 0.000 0.448 89 T N 1.615 116.097 114.554 -0.120 0.000 2.743 89 T HA 0.535 4.886 4.350 0.003 0.000 0.293 89 T C -1.204 173.314 174.700 -0.303 0.000 0.945 89 T CA 0.640 62.646 62.100 -0.156 0.000 1.030 89 T CB -0.286 68.460 68.868 -0.204 0.000 0.912 89 T HN 0.316 nan 8.240 nan 0.000 0.483 90 Y N 2.820 122.981 120.300 -0.231 0.000 2.341 90 Y HA 0.503 5.054 4.550 0.002 0.000 0.340 90 Y C -0.180 175.680 175.900 -0.066 0.000 0.997 90 Y CA -1.195 56.881 58.100 -0.040 0.000 1.149 90 Y CB 0.552 39.025 38.460 0.021 0.000 1.171 90 Y HN 0.536 nan 8.280 nan 0.000 0.494 91 F N 2.458 122.621 119.950 0.355 0.000 2.480 91 F HA 0.540 5.069 4.527 0.002 0.000 0.329 91 F C 0.194 176.036 175.800 0.070 0.000 1.091 91 F CA -1.152 56.999 58.000 0.252 0.000 0.972 91 F CB 1.008 40.196 39.000 0.313 0.000 1.150 91 F HN 0.502 nan 8.300 nan 0.000 0.467 92 c N 1.284 119.840 118.600 -0.073 0.000 2.364 92 c HA 1.007 5.578 4.570 0.003 0.000 0.356 92 c C -0.060 173.931 174.090 -0.164 0.000 1.201 92 c CA -0.621 55.413 56.329 -0.491 0.000 2.227 92 c CB 0.347 42.225 42.510 -1.054 0.000 2.387 92 c HN 1.098 nan 8.230 nan 0.000 0.546 93 A N 1.144 123.854 122.820 -0.184 0.000 2.599 93 A HA 0.934 5.256 4.320 0.003 0.000 0.290 93 A C -1.364 176.182 177.584 -0.064 0.000 1.101 93 A CA -0.639 51.254 52.037 -0.241 0.000 0.674 93 A CB 1.092 19.607 19.000 -0.810 0.000 1.277 93 A HN 1.982 nan 8.150 nan 0.000 0.419 94 Y N -1.532 118.647 120.300 -0.201 0.000 2.562 94 Y HA 0.881 5.424 4.550 -0.012 0.000 0.345 94 Y C -0.023 175.743 175.900 -0.223 0.000 1.045 94 Y CA -0.377 57.605 58.100 -0.197 0.000 1.028 94 Y CB 1.180 39.550 38.460 -0.150 0.000 1.297 94 Y HN 1.611 nan 8.280 nan 0.000 0.463 95 G N 1.033 109.696 108.800 -0.228 0.000 2.554 95 G HA2 0.313 4.275 3.960 0.003 0.000 0.306 95 G HA3 0.313 4.275 3.960 0.003 0.000 0.306 95 G C -2.058 172.776 174.900 -0.111 0.000 1.320 95 G CA -1.161 43.757 45.100 -0.303 0.000 0.800 95 G HN 0.682 nan 8.290 nan 0.000 0.481 96 N N -0.505 118.190 118.700 -0.009 0.000 2.723 96 N HA 0.293 5.035 4.740 0.003 0.000 0.290 96 N C -0.546 175.096 175.510 0.220 0.000 1.882 96 N CA -0.547 52.663 53.050 0.267 0.000 0.851 96 N CB 0.279 38.920 38.487 0.257 0.000 1.234 96 N HN 0.355 nan 8.380 nan 0.000 0.491 97 Y N -0.151 120.090 120.300 -0.097 0.000 2.497 97 Y HA 0.343 4.894 4.550 0.001 0.000 0.265 97 Y C 0.701 176.473 175.900 -0.214 0.000 1.111 97 Y CA -0.303 57.686 58.100 -0.186 0.000 1.288 97 Y CB 0.177 38.441 38.460 -0.328 0.000 1.082 97 Y HN 0.214 nan 8.280 nan 0.000 0.536 98 L N 3.345 124.550 121.223 -0.029 0.000 2.513 98 L HA 0.068 4.410 4.340 0.003 0.000 0.272 98 L C -1.973 174.806 176.870 -0.151 0.000 1.187 98 L CA -1.566 53.208 54.840 -0.109 0.000 0.895 98 L CB -0.080 41.917 42.059 -0.102 0.000 1.147 98 L HN -0.150 nan 8.230 nan 0.000 0.483 99 P HA -0.109 nan 4.420 nan 0.000 0.261 99 P C -0.184 176.970 177.300 -0.243 0.000 1.165 99 P CA 0.489 63.418 63.100 -0.284 0.000 0.759 99 P CB 0.848 32.316 31.700 -0.385 0.000 0.772 100 A N 2.642 125.220 122.820 -0.403 0.000 2.141 100 A HA 0.231 4.553 4.320 0.003 0.000 0.201 100 A C -0.332 176.820 177.584 -0.719 0.000 1.344 100 A CA 0.695 52.434 52.037 -0.496 0.000 0.971 100 A CB 0.177 18.864 19.000 -0.521 0.000 1.035 100 A HN 0.501 nan 8.150 nan 0.000 0.480 101 Y N -2.079 117.960 120.300 -0.435 0.000 2.492 101 Y HA 0.540 5.096 4.550 0.010 0.000 0.346 101 Y C -1.174 174.697 175.900 -0.049 0.000 0.997 101 Y CA -1.046 56.948 58.100 -0.176 0.000 1.025 101 Y CB 1.326 39.581 38.460 -0.342 0.000 1.263 101 Y HN 0.280 nan 8.280 nan 0.000 0.454 102 W N 0.919 122.241 121.300 0.037 0.000 2.781 102 W HA 0.726 5.382 4.660 -0.006 0.000 0.345 102 W C 0.396 176.991 176.519 0.128 0.000 1.085 102 W CA -1.224 56.143 57.345 0.036 0.000 1.198 102 W CB 1.344 30.740 29.460 -0.107 0.000 1.423 102 W HN 0.681 nan 8.180 nan 0.000 0.532 103 G N 0.286 109.320 108.800 0.390 0.000 2.535 103 G HA2 0.271 4.233 3.960 0.003 0.000 0.282 103 G HA3 0.271 4.233 3.960 0.003 0.000 0.282 103 G C 0.516 175.678 174.900 0.436 0.000 1.350 103 G CA -0.360 44.934 45.100 0.323 0.000 1.039 103 G HN 0.624 nan 8.290 nan 0.000 0.509 104 Q N -1.346 118.629 119.800 0.291 0.000 2.311 104 Q HA 0.343 4.685 4.340 0.003 0.000 0.203 104 Q C 1.062 177.201 176.000 0.232 0.000 0.954 104 Q CA 0.555 56.517 55.803 0.265 0.000 0.885 104 Q CB -0.090 28.728 28.738 0.133 0.000 0.963 104 Q HN 1.447 nan 8.270 nan 0.000 0.471 105 G N 0.021 108.859 108.800 0.063 0.000 2.705 105 G HA2 -0.148 3.814 3.960 0.003 0.000 0.686 105 G HA3 -0.148 3.814 3.960 0.003 0.000 0.686 105 G C -0.817 173.946 174.900 -0.227 0.000 1.285 105 G CA -0.188 44.608 45.100 -0.506 0.000 0.800 105 G HN 0.318 nan 8.290 nan 0.000 0.611 106 T N 0.425 114.865 114.554 -0.189 0.000 2.921 106 T HA 0.552 4.903 4.350 0.003 0.000 0.297 106 T C -0.371 174.304 174.700 -0.041 0.000 1.013 106 T CA -0.414 61.643 62.100 -0.072 0.000 0.990 106 T CB 1.227 70.088 68.868 -0.012 0.000 1.023 106 T HN 1.570 nan 8.240 nan 0.000 0.447 107 L N 6.124 127.320 121.223 -0.044 0.000 2.367 107 L HA 0.693 5.034 4.340 0.003 0.000 0.275 107 L C -0.950 175.917 176.870 -0.005 0.000 1.129 107 L CA 0.183 55.016 54.840 -0.011 0.000 0.839 107 L CB 0.832 42.867 42.059 -0.039 0.000 1.133 107 L HN 0.480 nan 8.230 nan 0.000 0.453 108 V N 4.426 124.376 119.914 0.060 0.000 2.483 108 V HA 0.472 4.594 4.120 0.003 0.000 0.297 108 V C -0.121 176.007 176.094 0.056 0.000 1.027 108 V CA -0.539 61.759 62.300 -0.002 0.000 0.855 108 V CB 1.874 33.610 31.823 -0.145 0.000 0.995 108 V HN 0.859 nan 8.190 nan 0.000 0.424 109 T N 4.404 118.966 114.554 0.014 0.000 2.794 109 T HA 0.557 4.909 4.350 0.003 0.000 0.280 109 T C -0.323 174.428 174.700 0.085 0.000 0.987 109 T CA -0.384 61.753 62.100 0.061 0.000 0.993 109 T CB 1.631 70.497 68.868 -0.002 0.000 0.939 109 T HN 0.338 nan 8.240 nan 0.000 0.449 110 V N 3.245 123.235 119.914 0.126 0.000 2.328 110 V HA 0.764 4.886 4.120 0.003 0.000 0.278 110 V C 0.080 176.265 176.094 0.151 0.000 1.021 110 V CA -0.384 61.984 62.300 0.114 0.000 0.838 110 V CB 0.986 32.865 31.823 0.094 0.000 0.999 110 V HN 0.948 nan 8.190 nan 0.000 0.447 111 S N 3.327 119.126 115.700 0.164 0.000 2.578 111 S HA 0.663 5.135 4.470 0.003 0.000 0.272 111 S C 0.464 175.134 174.600 0.116 0.000 1.145 111 S CA 0.292 58.592 58.200 0.167 0.000 0.835 111 S CB 1.915 65.306 63.200 0.317 0.000 1.104 111 S HN 0.932 nan 8.310 nan 0.000 0.458 112 A N 1.667 124.513 122.820 0.044 0.000 2.178 112 A HA 0.693 5.015 4.320 0.003 0.000 0.211 112 A C 1.154 178.721 177.584 -0.028 0.000 1.157 112 A CA 0.758 52.802 52.037 0.013 0.000 0.780 112 A CB -0.818 18.177 19.000 -0.008 0.000 0.828 112 A HN 1.437 nan 8.150 nan 0.000 0.476 113 A N 0.756 123.506 122.820 -0.117 0.000 2.466 113 A HA 0.425 4.747 4.320 0.003 0.000 0.238 113 A C 0.254 177.771 177.584 -0.112 0.000 1.074 113 A CA -0.002 51.853 52.037 -0.304 0.000 0.774 113 A CB 0.220 18.678 19.000 -0.903 0.000 1.015 113 A HN 0.250 nan 8.150 nan 0.000 0.498 114 K N 1.034 121.386 120.400 -0.079 0.000 2.098 114 K HA 0.339 4.660 4.320 0.003 0.000 0.261 114 K C 0.051 176.786 176.600 0.225 0.000 0.987 114 K CA -0.205 56.127 56.287 0.075 0.000 0.916 114 K CB 0.830 33.353 32.500 0.038 0.000 1.039 114 K HN 0.687 nan 8.250 nan 0.000 0.455 115 T N 2.216 116.922 114.554 0.254 0.000 2.853 115 T HA 0.132 4.484 4.350 0.003 0.000 0.298 115 T C -0.134 174.723 174.700 0.261 0.000 0.978 115 T CA 0.382 62.668 62.100 0.310 0.000 1.152 115 T CB 0.127 69.112 68.868 0.196 0.000 0.914 115 T HN 0.335 nan 8.240 nan 0.000 0.539 116 T N 2.936 117.691 114.554 0.335 0.000 2.879 116 T HA 0.602 4.954 4.350 0.003 0.000 0.290 116 T C 0.187 175.032 174.700 0.241 0.000 0.993 116 T CA -0.704 61.538 62.100 0.237 0.000 0.975 116 T CB 1.436 70.414 68.868 0.184 0.000 0.981 116 T HN 0.748 nan 8.240 nan 0.000 0.439 117 A N 4.821 127.751 122.820 0.182 0.000 2.425 117 A HA 0.602 4.923 4.320 0.003 0.000 0.242 117 A C -2.391 175.209 177.584 0.025 0.000 1.077 117 A CA -0.983 51.132 52.037 0.130 0.000 0.781 117 A CB -0.380 18.683 19.000 0.104 0.000 1.020 117 A HN 0.498 nan 8.150 nan 0.000 0.494 118 P HA 0.347 nan 4.420 nan 0.000 0.281 118 P C -0.668 176.576 177.300 -0.094 0.000 1.249 118 P CA -0.361 62.704 63.100 -0.058 0.000 0.810 118 P CB 1.210 32.776 31.700 -0.223 0.000 1.008 119 S N 0.546 116.177 115.700 -0.115 0.000 2.499 119 S HA 0.417 4.888 4.470 0.003 0.000 0.279 119 S C -0.232 174.064 174.600 -0.507 0.000 1.219 119 S CA -0.521 57.488 58.200 -0.318 0.000 1.062 119 S CB 0.450 63.465 63.200 -0.308 0.000 0.978 119 S HN 0.144 nan 8.310 nan 0.000 0.489 120 V N 4.556 124.123 119.914 -0.577 0.000 2.378 120 V HA 0.416 4.537 4.120 0.003 0.000 0.288 120 V C -1.443 174.374 176.094 -0.462 0.000 1.016 120 V CA -0.671 61.373 62.300 -0.427 0.000 0.840 120 V CB 0.501 32.179 31.823 -0.241 0.000 0.994 120 V HN 0.787 nan 8.190 nan 0.000 0.431 121 Y N 5.688 125.996 120.300 0.013 0.000 2.364 121 Y HA 0.593 5.145 4.550 0.003 0.000 0.340 121 Y C -2.407 173.517 175.900 0.041 0.000 0.975 121 Y CA -3.357 54.761 58.100 0.029 0.000 1.089 121 Y CB 1.820 40.302 38.460 0.037 0.000 1.192 121 Y HN 0.436 nan 8.280 nan 0.000 0.454 122 P HA 0.266 nan 4.420 nan 0.000 0.281 122 P C -0.890 176.510 177.300 0.166 0.000 1.252 122 P CA -0.225 62.977 63.100 0.171 0.000 0.778 122 P CB 0.888 32.684 31.700 0.160 0.000 0.895 123 L N 2.487 123.803 121.223 0.155 0.000 2.283 123 L HA 0.606 4.948 4.340 0.003 0.000 0.281 123 L C 0.504 177.404 176.870 0.051 0.000 1.033 123 L CA -0.747 54.156 54.840 0.104 0.000 0.848 123 L CB 0.906 43.026 42.059 0.102 0.000 1.226 123 L HN 0.345 nan 8.230 nan 0.000 0.429 124 A N 5.125 127.986 122.820 0.067 0.000 2.306 124 A HA 0.828 5.150 4.320 0.003 0.000 0.314 124 A C -2.299 175.320 177.584 0.057 0.000 1.164 124 A CA -1.366 50.706 52.037 0.060 0.000 0.822 124 A CB 0.401 19.529 19.000 0.214 0.000 1.130 124 A HN 0.410 nan 8.150 nan 0.000 0.496 125 P HA 0.293 nan 4.420 nan 0.000 0.271 125 P C 0.331 177.688 177.300 0.095 0.000 1.244 125 P CA -0.362 62.770 63.100 0.053 0.000 0.793 125 P CB 0.252 31.986 31.700 0.058 0.000 0.984 133 S N -1.100 114.613 115.700 0.020 0.000 2.428 133 S HA 0.231 4.702 4.470 0.003 0.000 0.230 133 S C 1.111 175.725 174.600 0.023 0.000 1.014 133 S CA 1.446 59.658 58.200 0.021 0.000 0.957 133 S CB -0.071 63.138 63.200 0.015 0.000 0.784 133 S HN 0.674 nan 8.310 nan 0.000 0.499 134 S N 0.227 115.938 115.700 0.019 0.000 2.681 134 S HA 0.743 5.215 4.470 0.003 0.000 0.299 134 S C -0.941 173.670 174.600 0.018 0.000 1.113 134 S CA -0.629 57.580 58.200 0.014 0.000 1.013 134 S CB 1.943 65.144 63.200 0.002 0.000 1.076 134 S HN 0.332 nan 8.310 nan 0.000 0.534 135 V N 1.787 121.704 119.914 0.004 0.000 2.638 135 V HA 0.628 4.750 4.120 0.003 0.000 0.306 135 V C -1.022 175.012 176.094 -0.100 0.000 1.052 135 V CA -0.214 62.081 62.300 -0.008 0.000 0.885 135 V CB 2.060 33.929 31.823 0.076 0.000 0.999 135 V HN 0.927 nan 8.190 nan 0.000 0.424 136 T N 8.146 122.630 114.554 -0.118 0.000 2.771 136 T HA 0.629 4.981 4.350 0.003 0.000 0.281 136 T C -0.399 174.148 174.700 -0.254 0.000 0.982 136 T CA -0.252 61.750 62.100 -0.163 0.000 0.978 136 T CB 0.953 69.779 68.868 -0.070 0.000 0.930 136 T HN 0.546 nan 8.240 nan 0.000 0.447 137 L N 1.958 122.958 121.223 -0.372 0.000 2.322 137 L HA 0.902 5.244 4.340 0.003 0.000 0.269 137 L C 0.702 177.460 176.870 -0.186 0.000 1.012 137 L CA -1.023 53.578 54.840 -0.399 0.000 0.815 137 L CB 1.780 43.448 42.059 -0.653 0.000 1.295 137 L HN 0.755 nan 8.230 nan 0.000 0.438 138 G N -0.503 108.318 108.800 0.035 0.000 2.642 138 G HA2 0.571 4.532 3.960 0.003 0.000 0.293 138 G HA3 0.571 4.532 3.960 0.003 0.000 0.293 138 G C -2.068 173.085 174.900 0.422 0.000 1.341 138 G CA -0.368 44.878 45.100 0.244 0.000 0.916 138 G HN 0.631 nan 8.290 nan 0.000 0.474 139 c N 0.987 119.825 118.600 0.396 0.000 2.481 139 c HA 0.718 5.290 4.570 0.003 0.000 0.324 139 c C -1.158 173.028 174.090 0.159 0.000 1.170 139 c CA -0.722 55.724 56.329 0.195 0.000 1.361 139 c CB 0.475 42.942 42.510 -0.073 0.000 1.977 139 c HN 0.759 nan 8.230 nan 0.000 0.459 140 L N 7.019 128.329 121.223 0.145 0.000 2.298 140 L HA 0.717 5.059 4.340 0.003 0.000 0.284 140 L C -0.732 176.205 176.870 0.111 0.000 1.013 140 L CA 0.020 54.960 54.840 0.167 0.000 0.824 140 L CB 1.556 43.758 42.059 0.238 0.000 1.221 140 L HN 0.513 nan 8.230 nan 0.000 0.418 141 V N 5.655 125.630 119.914 0.103 0.000 2.311 141 V HA 0.479 4.601 4.120 0.003 0.000 0.275 141 V C -0.011 176.208 176.094 0.208 0.000 1.022 141 V CA -0.626 61.715 62.300 0.069 0.000 0.830 141 V CB 1.025 32.854 31.823 0.010 0.000 1.012 141 V HN 0.740 nan 8.190 nan 0.000 0.452 142 K N 3.144 123.640 120.400 0.161 0.000 2.316 142 K HA 0.643 4.965 4.320 0.003 0.000 0.251 142 K C 0.664 177.366 176.600 0.170 0.000 0.934 142 K CA 0.074 56.475 56.287 0.190 0.000 0.802 142 K CB 1.762 34.398 32.500 0.227 0.000 1.171 142 K HN 0.890 nan 8.250 nan 0.000 0.426 143 G N 3.070 111.937 108.800 0.111 0.000 2.272 143 G HA2 -0.275 3.687 3.960 0.003 0.000 0.280 143 G HA3 -0.275 3.687 3.960 0.003 0.000 0.280 143 G C -0.716 174.250 174.900 0.110 0.000 1.067 143 G CA 0.973 46.115 45.100 0.069 0.000 0.902 143 G HN 0.634 nan 8.290 nan 0.000 0.500 144 Y N -2.132 118.204 120.300 0.060 0.000 2.567 144 Y HA 0.889 5.441 4.550 0.003 0.000 0.333 144 Y C -0.420 175.643 175.900 0.272 0.000 1.106 144 Y CA -3.011 55.091 58.100 0.003 0.000 1.157 144 Y CB 1.510 39.769 38.460 -0.336 0.000 1.277 144 Y HN 0.452 nan 8.280 nan 0.000 0.490 145 F N 2.153 122.255 119.950 0.254 0.000 2.669 145 F HA 0.610 5.140 4.527 0.004 0.000 0.315 145 F C -3.092 172.960 175.800 0.420 0.000 1.109 145 F CA -2.020 56.179 58.000 0.331 0.000 1.028 145 F CB 2.139 41.255 39.000 0.193 0.000 1.287 145 F HN 0.418 nan 8.300 nan 0.000 0.452 146 P HA 0.305 nan 4.420 nan 0.000 0.325 146 P C -1.044 176.165 177.300 -0.152 0.000 1.298 146 P CA -0.369 62.252 63.100 -0.799 0.000 0.771 146 P CB 0.887 32.014 31.700 -0.954 0.000 1.389 147 E N 0.030 119.990 120.200 -0.400 0.000 2.392 147 E HA 0.264 4.616 4.350 0.003 0.000 0.259 147 E C -1.977 174.550 176.600 -0.123 0.000 1.108 147 E CA -0.857 55.394 56.400 -0.248 0.000 0.916 147 E CB -0.274 29.148 29.700 -0.464 0.000 0.989 147 E HN 0.357 nan 8.360 nan 0.000 0.432 148 P HA 0.305 nan 4.420 nan 0.000 0.291 148 P C -0.950 176.342 177.300 -0.013 0.000 1.304 148 P CA -0.696 62.379 63.100 -0.041 0.000 0.929 148 P CB 1.065 32.730 31.700 -0.059 0.000 1.317 149 V N -3.412 116.436 119.914 -0.110 0.000 2.994 149 V HA 0.911 5.032 4.120 0.003 0.000 0.318 149 V C -0.337 175.683 176.094 -0.125 0.000 1.085 149 V CA -0.724 61.467 62.300 -0.182 0.000 0.998 149 V CB 1.232 32.774 31.823 -0.467 0.000 1.063 149 V HN 0.730 nan 8.190 nan 0.000 0.447 150 T N 1.557 116.040 114.554 -0.118 0.000 2.792 150 T HA 0.735 5.086 4.350 0.003 0.000 0.280 150 T C -0.837 173.788 174.700 -0.126 0.000 0.990 150 T CA -0.467 61.575 62.100 -0.097 0.000 0.960 150 T CB 1.297 70.119 68.868 -0.076 0.000 0.939 150 T HN 1.044 nan 8.240 nan 0.000 0.439 151 L N 3.751 124.900 121.223 -0.122 0.000 2.385 151 L HA 0.799 5.141 4.340 0.003 0.000 0.273 151 L C -0.278 176.484 176.870 -0.181 0.000 0.990 151 L CA -0.286 54.444 54.840 -0.184 0.000 0.821 151 L CB 2.033 43.981 42.059 -0.185 0.000 1.279 151 L HN 1.144 nan 8.230 nan 0.000 0.412 152 T N -0.686 113.714 114.554 -0.258 0.000 2.865 152 T HA 0.582 4.933 4.350 0.003 0.000 0.294 152 T C -1.423 173.077 174.700 -0.333 0.000 1.119 152 T CA -0.632 61.361 62.100 -0.179 0.000 1.007 152 T CB 1.256 70.081 68.868 -0.072 0.000 1.225 152 T HN 0.530 nan 8.240 nan 0.000 0.515 153 W N 0.948 122.235 121.300 -0.023 0.000 2.532 153 W HA 0.558 5.219 4.660 0.002 0.000 0.321 153 W C -0.015 176.499 176.519 -0.009 0.000 1.037 153 W CA -0.354 56.980 57.345 -0.018 0.000 1.220 153 W CB 1.002 30.444 29.460 -0.030 0.000 1.361 153 W HN 0.825 nan 8.180 nan 0.000 0.468 154 N N 1.988 120.818 118.700 0.216 0.000 2.725 154 N HA -0.236 4.506 4.740 0.003 0.000 0.251 154 N C 0.152 175.709 175.510 0.078 0.000 1.031 154 N CA 1.592 54.724 53.050 0.135 0.000 0.720 154 N CB -1.668 36.905 38.487 0.144 0.000 0.930 154 N HN 0.517 nan 8.380 nan 0.000 0.543 155 S N -2.545 113.178 115.700 0.038 0.000 3.533 155 S HA -0.153 4.319 4.470 0.003 0.000 0.347 155 S C 1.413 176.027 174.600 0.024 0.000 1.101 155 S CA 1.840 60.048 58.200 0.013 0.000 1.009 155 S CB -1.525 61.683 63.200 0.012 0.000 0.916 155 S HN 1.618 nan 8.310 nan 0.000 0.496 156 G N -0.374 108.453 108.800 0.045 0.000 2.217 156 G HA2 -0.340 3.621 3.960 0.003 0.000 0.246 156 G HA3 -0.340 3.621 3.960 0.003 0.000 0.246 156 G C 0.814 175.747 174.900 0.054 0.000 0.990 156 G CA 0.714 45.843 45.100 0.047 0.000 0.627 156 G HN 1.664 nan 8.290 nan 0.000 0.522 157 S N -1.004 114.731 115.700 0.058 0.000 2.607 157 S HA 0.484 4.955 4.470 0.003 0.000 0.224 157 S C 0.684 175.317 174.600 0.055 0.000 0.969 157 S CA 0.999 59.228 58.200 0.049 0.000 0.927 157 S CB 0.450 63.677 63.200 0.045 0.000 0.772 157 S HN 1.099 nan 8.310 nan 0.000 0.533 158 L N 1.554 122.828 121.223 0.085 0.000 2.353 158 L HA 0.637 4.979 4.340 0.003 0.000 0.270 158 L C 0.556 177.467 176.870 0.068 0.000 1.003 158 L CA -0.072 54.809 54.840 0.068 0.000 0.862 158 L CB 1.523 43.637 42.059 0.093 0.000 1.221 158 L HN 0.131 nan 8.230 nan 0.000 0.430 159 S N 1.369 117.077 115.700 0.014 0.000 2.619 159 S HA 0.279 4.751 4.470 0.003 0.000 0.238 159 S C 0.551 175.116 174.600 -0.059 0.000 1.068 159 S CA 0.105 58.306 58.200 0.002 0.000 0.926 159 S CB 0.259 63.462 63.200 0.006 0.000 0.864 159 S HN 0.612 nan 8.310 nan 0.000 0.493 160 S N 1.001 116.658 115.700 -0.072 0.000 2.576 160 S HA 0.501 4.973 4.470 0.003 0.000 0.276 160 S C 1.093 175.593 174.600 -0.167 0.000 1.339 160 S CA 0.223 58.362 58.200 -0.102 0.000 1.039 160 S CB 0.745 63.902 63.200 -0.071 0.000 0.902 160 S HN 1.052 nan 8.310 nan 0.000 0.516 161 G N 0.929 109.603 108.800 -0.211 0.000 2.179 161 G HA2 -0.225 3.737 3.960 0.003 0.000 0.257 161 G HA3 -0.225 3.737 3.960 0.003 0.000 0.257 161 G C -0.041 174.603 174.900 -0.427 0.000 1.010 161 G CA 0.130 45.060 45.100 -0.284 0.000 0.736 161 G HN 0.675 nan 8.290 nan 0.000 0.513 162 V N 0.457 120.113 119.914 -0.430 0.000 2.427 162 V HA 0.564 4.686 4.120 0.003 0.000 0.286 162 V C 0.058 175.861 176.094 -0.484 0.000 1.034 162 V CA -0.662 61.415 62.300 -0.372 0.000 0.893 162 V CB 1.444 33.187 31.823 -0.134 0.000 0.982 162 V HN 0.421 nan 8.190 nan 0.000 0.452 163 H N 1.603 120.599 119.070 -0.123 0.000 2.708 163 H HA 0.462 5.020 4.556 0.003 0.000 0.320 163 H C -0.286 174.806 175.328 -0.393 0.000 0.991 163 H CA -0.392 55.466 56.048 -0.316 0.000 1.243 163 H CB 1.346 30.847 29.762 -0.436 0.000 1.446 163 H HN 0.577 nan 8.280 nan 0.000 0.502 164 T N 4.635 119.065 114.554 -0.206 0.000 2.743 164 T HA 0.252 4.603 4.350 0.003 0.000 0.292 164 T C -0.241 174.345 174.700 -0.190 0.000 0.972 164 T CA -0.580 61.465 62.100 -0.090 0.000 0.967 164 T CB 0.010 68.895 68.868 0.029 0.000 0.926 164 T HN 0.237 nan 8.240 nan 0.000 0.459 165 F N 3.922 123.947 119.950 0.125 0.000 2.384 165 F HA 0.411 4.940 4.527 0.005 0.000 0.338 165 F C -1.772 174.086 175.800 0.096 0.000 1.103 165 F CA -2.649 55.411 58.000 0.101 0.000 1.157 165 F CB 0.144 39.200 39.000 0.092 0.000 1.167 165 F HN 0.325 nan 8.300 nan 0.000 0.529 166 P HA 0.146 nan 4.420 nan 0.000 0.268 166 P C -0.831 176.591 177.300 0.202 0.000 1.205 166 P CA -0.312 62.895 63.100 0.178 0.000 0.771 166 P CB 0.492 32.281 31.700 0.150 0.000 0.858 167 A N 2.880 125.812 122.820 0.188 0.000 2.462 167 A HA 0.335 4.657 4.320 0.003 0.000 0.243 167 A C -0.121 177.617 177.584 0.258 0.000 1.076 167 A CA -0.006 52.172 52.037 0.235 0.000 0.773 167 A CB -0.062 19.068 19.000 0.216 0.000 1.010 167 A HN 0.386 nan 8.150 nan 0.000 0.493 168 V N 3.127 123.179 119.914 0.230 0.000 2.495 168 V HA 0.330 4.451 4.120 0.003 0.000 0.298 168 V C -0.348 175.789 176.094 0.072 0.000 1.031 168 V CA -0.578 61.815 62.300 0.154 0.000 0.871 168 V CB 1.473 33.345 31.823 0.083 0.000 0.988 168 V HN 0.803 nan 8.190 nan 0.000 0.432 169 L N 4.842 126.034 121.223 -0.051 0.000 2.261 169 L HA 0.465 4.807 4.340 0.003 0.000 0.289 169 L C -0.112 176.635 176.870 -0.206 0.000 1.059 169 L CA 0.610 55.234 54.840 -0.359 0.000 0.816 169 L CB 0.784 42.561 42.059 -0.471 0.000 1.191 169 L HN 0.818 nan 8.230 nan 0.000 0.431 170 Q N 3.823 123.503 119.800 -0.199 0.000 2.363 170 Q HA 0.385 4.726 4.340 0.003 0.000 0.265 170 Q C -0.574 175.345 176.000 -0.134 0.000 1.032 170 Q CA -0.298 55.430 55.803 -0.124 0.000 0.746 170 Q CB 0.996 29.691 28.738 -0.073 0.000 1.237 170 Q HN 0.821 nan 8.270 nan 0.000 0.475 171 S N 4.299 119.924 115.700 -0.125 0.000 3.797 171 S HA -0.131 4.341 4.470 0.003 0.000 0.374 171 S C -0.246 174.257 174.600 -0.161 0.000 0.970 171 S CA 0.870 58.999 58.200 -0.118 0.000 1.177 171 S CB -1.196 61.953 63.200 -0.085 0.000 0.891 171 S HN 1.055 nan 8.310 nan 0.000 0.491 172 D N -1.033 119.240 120.400 -0.211 0.000 3.039 172 D HA -0.209 4.432 4.640 0.003 0.000 0.222 172 D C -0.128 175.985 176.300 -0.311 0.000 1.179 172 D CA 1.594 55.412 54.000 -0.303 0.000 0.880 172 D CB -0.816 39.794 40.800 -0.317 0.000 1.115 172 D HN 0.654 nan 8.370 nan 0.000 0.416 173 L N -0.034 121.041 121.223 -0.248 0.000 2.431 173 L HA 0.396 4.738 4.340 0.003 0.000 0.266 173 L C -0.241 176.452 176.870 -0.295 0.000 0.978 173 L CA -0.977 53.758 54.840 -0.175 0.000 0.822 173 L CB 1.601 43.605 42.059 -0.091 0.000 1.310 173 L HN -0.210 nan 8.230 nan 0.000 0.409 174 Y N 0.701 120.819 120.300 -0.303 0.000 2.299 174 Y HA 0.422 4.975 4.550 0.004 0.000 0.326 174 Y C 0.510 176.160 175.900 -0.416 0.000 1.164 174 Y CA -0.075 57.735 58.100 -0.484 0.000 1.234 174 Y CB 1.760 39.643 38.460 -0.962 0.000 1.219 174 Y HN 0.378 nan 8.280 nan 0.000 0.497 175 T N 4.932 119.492 114.554 0.010 0.000 2.861 175 T HA 0.614 4.966 4.350 0.003 0.000 0.287 175 T C -1.354 173.469 174.700 0.205 0.000 1.003 175 T CA -0.687 61.483 62.100 0.117 0.000 0.977 175 T CB 1.081 69.998 68.868 0.083 0.000 0.996 175 T HN 0.543 nan 8.240 nan 0.000 0.448 176 L N 2.471 123.860 121.223 0.276 0.000 2.393 176 L HA 0.885 5.227 4.340 0.003 0.000 0.260 176 L C -0.827 176.173 176.870 0.218 0.000 1.002 176 L CA -0.425 54.572 54.840 0.261 0.000 0.818 176 L CB 2.070 44.310 42.059 0.302 0.000 1.369 176 L HN 0.799 nan 8.230 nan 0.000 0.412 177 S N 1.455 117.306 115.700 0.251 0.000 2.595 177 S HA 0.825 5.297 4.470 0.003 0.000 0.281 177 S C -0.967 173.894 174.600 0.435 0.000 1.117 177 S CA -0.656 57.706 58.200 0.269 0.000 0.873 177 S CB 1.795 65.098 63.200 0.171 0.000 1.108 177 S HN 0.748 nan 8.310 nan 0.000 0.477 178 S N 0.715 116.668 115.700 0.422 0.000 2.540 178 S HA 0.774 5.246 4.470 0.003 0.000 0.275 178 S C -0.848 174.097 174.600 0.575 0.000 1.123 178 S CA -0.368 58.135 58.200 0.504 0.000 0.907 178 S CB 1.350 64.801 63.200 0.418 0.000 1.081 178 S HN 1.486 nan 8.310 nan 0.000 0.476 179 S N 2.472 118.452 115.700 0.467 0.000 2.568 179 S HA 0.858 5.330 4.470 0.003 0.000 0.302 179 S C -0.954 173.576 174.600 -0.117 0.000 1.082 179 S CA -0.727 57.612 58.200 0.232 0.000 1.009 179 S CB 1.595 64.983 63.200 0.313 0.000 1.069 179 S HN 1.103 nan 8.310 nan 0.000 0.500 180 V N 1.839 121.472 119.914 -0.468 0.000 2.686 180 V HA 0.679 4.801 4.120 0.003 0.000 0.306 180 V C -1.027 174.808 176.094 -0.432 0.000 1.065 180 V CA -0.101 61.799 62.300 -0.667 0.000 0.894 180 V CB 2.099 33.112 31.823 -1.350 0.000 1.004 180 V HN 1.131 nan 8.190 nan 0.000 0.424 181 T N 6.553 120.933 114.554 -0.290 0.000 2.779 181 T HA 0.694 5.046 4.350 0.003 0.000 0.280 181 T C -0.395 174.207 174.700 -0.163 0.000 0.987 181 T CA -0.232 61.758 62.100 -0.182 0.000 0.966 181 T CB 1.288 70.108 68.868 -0.079 0.000 0.933 181 T HN 1.074 nan 8.240 nan 0.000 0.442 182 V N 0.724 120.559 119.914 -0.131 0.000 3.158 182 V HA 0.730 4.852 4.120 0.003 0.000 0.311 182 V C 0.199 176.282 176.094 -0.019 0.000 1.181 182 V CA -1.091 61.165 62.300 -0.073 0.000 1.054 182 V CB 1.394 33.181 31.823 -0.059 0.000 1.085 182 V HN 0.696 nan 8.190 nan 0.000 0.446 183 T N 2.058 116.615 114.554 0.006 0.000 2.946 183 T HA 0.142 4.494 4.350 0.003 0.000 0.311 183 T C 1.551 176.285 174.700 0.058 0.000 1.063 183 T CA 0.703 62.818 62.100 0.025 0.000 1.139 183 T CB 0.972 69.854 68.868 0.024 0.000 0.994 183 T HN 1.293 nan 8.240 nan 0.000 0.547 184 S N 1.484 117.219 115.700 0.058 0.000 2.419 184 S HA -0.124 4.348 4.470 0.003 0.000 0.235 184 S C 1.654 176.308 174.600 0.090 0.000 1.019 184 S CA 0.992 59.244 58.200 0.086 0.000 0.982 184 S CB -0.324 62.914 63.200 0.063 0.000 0.789 184 S HN 0.743 nan 8.310 nan 0.000 0.490 185 S N -0.335 115.402 115.700 0.062 0.000 2.573 185 S HA 0.321 4.793 4.470 0.003 0.000 0.244 185 S C 0.775 175.406 174.600 0.051 0.000 0.984 185 S CA -0.217 58.010 58.200 0.045 0.000 1.001 185 S CB 0.114 63.329 63.200 0.026 0.000 0.788 185 S HN 0.413 nan 8.310 nan 0.000 0.456 186 T N 0.381 114.988 114.554 0.088 0.000 3.038 186 T HA 0.217 4.569 4.350 0.003 0.000 0.244 186 T C -0.336 174.463 174.700 0.164 0.000 1.016 186 T CA 0.035 62.194 62.100 0.099 0.000 1.098 186 T CB 0.081 69.003 68.868 0.090 0.000 0.954 186 T HN 0.692 nan 8.240 nan 0.000 0.469 187 W N 2.509 123.802 121.300 -0.011 0.000 2.736 187 W HA 0.485 5.147 4.660 0.003 0.000 0.335 187 W C -2.632 173.888 176.519 0.001 0.000 1.059 187 W CA -2.238 55.105 57.345 -0.004 0.000 1.226 187 W CB 1.701 31.153 29.460 -0.013 0.000 1.416 187 W HN -0.156 nan 8.180 nan 0.000 0.505 188 P HA -0.010 nan 4.420 nan 0.000 0.257 188 P C 1.345 178.392 177.300 -0.420 0.000 1.281 188 P CA 0.825 63.198 63.100 -1.212 0.000 0.826 188 P CB 0.306 31.169 31.700 -1.394 0.000 1.237 189 S N -0.667 114.906 115.700 -0.210 0.000 2.374 189 S HA -0.186 4.286 4.470 0.003 0.000 0.227 189 S C 0.938 175.513 174.600 -0.043 0.000 1.037 189 S CA 0.914 59.053 58.200 -0.101 0.000 1.024 189 S CB -0.960 62.209 63.200 -0.052 0.000 0.861 189 S HN 0.274 nan 8.310 nan 0.000 0.456 190 Q N 2.277 122.085 119.800 0.013 0.000 2.314 190 Q HA 0.488 4.830 4.340 0.003 0.000 0.259 190 Q C -0.470 175.614 176.000 0.140 0.000 0.951 190 Q CA -0.485 55.358 55.803 0.066 0.000 0.909 190 Q CB 1.731 30.519 28.738 0.082 0.000 1.236 190 Q HN 0.557 nan 8.270 nan 0.000 0.444 191 S N 2.919 118.693 115.700 0.123 0.000 2.562 191 S HA 0.420 4.891 4.470 0.003 0.000 0.281 191 S C 0.003 174.760 174.600 0.261 0.000 1.333 191 S CA -0.371 57.945 58.200 0.193 0.000 1.052 191 S CB 0.463 63.739 63.200 0.126 0.000 0.884 191 S HN 0.521 nan 8.310 nan 0.000 0.506 192 I N 2.129 122.916 120.570 0.362 0.000 2.498 192 I HA 0.373 4.545 4.170 0.003 0.000 0.290 192 I C -0.369 175.938 176.117 0.317 0.000 1.032 192 I CA -0.490 60.988 61.300 0.297 0.000 1.073 192 I CB 2.450 40.558 38.000 0.180 0.000 1.251 192 I HN 0.639 nan 8.210 nan 0.000 0.426 193 T N 4.064 118.798 114.554 0.301 0.000 2.876 193 T HA 0.256 4.608 4.350 0.003 0.000 0.289 193 T C -1.013 173.751 174.700 0.107 0.000 1.014 193 T CA -0.383 61.837 62.100 0.200 0.000 0.986 193 T CB 1.926 70.858 68.868 0.108 0.000 1.021 193 T HN 0.642 nan 8.240 nan 0.000 0.458 194 c N 3.959 122.472 118.600 -0.146 0.000 2.295 194 c HA 0.620 5.192 4.570 0.003 0.000 0.331 194 c C -0.355 173.517 174.090 -0.364 0.000 1.280 194 c CA -0.758 55.206 56.329 -0.609 0.000 1.746 194 c CB -1.434 40.593 42.510 -0.805 0.000 2.328 194 c HN 0.941 nan 8.230 nan 0.000 0.521 195 N N 3.880 122.359 118.700 -0.369 0.000 2.417 195 N HA 0.626 5.368 4.740 0.003 0.000 0.274 195 N C -1.365 174.002 175.510 -0.238 0.000 0.987 195 N CA -0.533 52.382 53.050 -0.226 0.000 0.912 195 N CB 1.824 40.222 38.487 -0.147 0.000 1.177 195 N HN 0.435 nan 8.380 nan 0.000 0.490 196 V N 0.971 120.768 119.914 -0.194 0.000 2.531 196 V HA 0.805 4.927 4.120 0.003 0.000 0.301 196 V C -0.472 175.539 176.094 -0.139 0.000 1.034 196 V CA -0.855 61.332 62.300 -0.189 0.000 0.865 196 V CB 1.418 33.113 31.823 -0.214 0.000 0.995 196 V HN 0.801 nan 8.190 nan 0.000 0.424 197 A N 2.956 125.702 122.820 -0.123 0.000 2.331 197 A HA 0.693 5.015 4.320 0.003 0.000 0.320 197 A C -0.589 176.962 177.584 -0.055 0.000 1.138 197 A CA -0.473 51.514 52.037 -0.082 0.000 0.790 197 A CB 0.699 19.653 19.000 -0.076 0.000 1.206 197 A HN 0.993 nan 8.150 nan 0.000 0.470 198 H N 4.691 123.666 119.070 -0.157 0.000 2.645 198 H HA 0.266 4.824 4.556 0.003 0.000 0.257 198 H C -2.195 173.073 175.328 -0.100 0.000 1.269 198 H CA -1.936 54.013 56.048 -0.164 0.000 1.409 198 H CB 1.335 30.988 29.762 -0.182 0.000 1.434 198 H HN 0.382 nan 8.280 nan 0.000 0.505 199 P HA -0.218 nan 4.420 nan 0.000 0.216 199 P C 1.484 178.601 177.300 -0.305 0.000 1.154 199 P CA 2.075 65.042 63.100 -0.222 0.000 0.865 199 P CB 0.181 31.777 31.700 -0.173 0.000 0.789 200 A N -0.123 122.377 122.820 -0.533 0.000 1.917 200 A HA -0.220 4.102 4.320 0.003 0.000 0.219 200 A C 2.114 179.535 177.584 -0.272 0.000 1.182 200 A CA 2.632 54.411 52.037 -0.429 0.000 0.633 200 A CB -1.448 17.243 19.000 -0.515 0.000 0.819 200 A HN 0.392 nan 8.150 nan 0.000 0.448 201 S N -2.512 113.012 115.700 -0.294 0.000 2.568 201 S HA 0.349 4.821 4.470 0.003 0.000 0.232 201 S C 0.513 175.098 174.600 -0.026 0.000 0.975 201 S CA 0.674 58.857 58.200 -0.029 0.000 0.949 201 S CB -0.111 63.194 63.200 0.175 0.000 0.829 201 S HN 0.743 nan 8.310 nan 0.000 0.479 202 S N 1.129 116.780 115.700 -0.081 0.000 3.581 202 S HA -0.134 4.338 4.470 0.003 0.000 0.354 202 S C 0.151 174.736 174.600 -0.025 0.000 1.059 202 S CA 0.972 59.141 58.200 -0.053 0.000 1.060 202 S CB -2.173 61.005 63.200 -0.037 0.000 0.908 202 S HN 0.787 nan 8.310 nan 0.000 0.475 203 T N 1.690 116.240 114.554 -0.007 0.000 2.875 203 T HA 0.598 4.950 4.350 0.003 0.000 0.284 203 T C -0.036 174.653 174.700 -0.019 0.000 0.995 203 T CA -0.466 61.639 62.100 0.008 0.000 1.060 203 T CB 1.406 70.307 68.868 0.055 0.000 0.967 203 T HN 0.183 nan 8.240 nan 0.000 0.476 204 K N 2.685 123.066 120.400 -0.032 0.000 2.652 204 K HA 0.535 4.856 4.320 0.003 0.000 0.249 204 K C -1.763 174.805 176.600 -0.054 0.000 0.986 204 K CA -0.484 55.774 56.287 -0.048 0.000 0.867 204 K CB 0.909 33.384 32.500 -0.043 0.000 1.201 204 K HN 0.382 nan 8.250 nan 0.000 0.450 205 V N 3.149 123.018 119.914 -0.075 0.000 2.628 205 V HA 0.544 4.666 4.120 0.003 0.000 0.306 205 V C -0.929 175.112 176.094 -0.087 0.000 1.045 205 V CA -0.791 61.462 62.300 -0.078 0.000 0.905 205 V CB 2.075 33.838 31.823 -0.100 0.000 0.997 205 V HN 0.689 nan 8.190 nan 0.000 0.436 206 D N 3.139 123.501 120.400 -0.064 0.000 2.462 206 D HA 0.413 5.054 4.640 0.003 0.000 0.245 206 D C -0.525 175.752 176.300 -0.038 0.000 1.122 206 D CA -0.503 53.462 54.000 -0.058 0.000 0.864 206 D CB 1.801 42.582 40.800 -0.033 0.000 1.098 206 D HN 0.314 nan 8.370 nan 0.000 0.541 207 K N 1.726 122.095 120.400 -0.053 0.000 2.367 207 K HA 0.244 4.566 4.320 0.003 0.000 0.263 207 K C -0.407 176.214 176.600 0.035 0.000 1.000 207 K CA -0.721 55.559 56.287 -0.012 0.000 0.891 207 K CB 1.014 33.496 32.500 -0.030 0.000 1.117 207 K HN 0.086 nan 8.250 nan 0.000 0.443 208 K N 4.916 125.362 120.400 0.077 0.000 2.270 208 K HA 0.201 4.523 4.320 0.003 0.000 0.276 208 K C -0.255 176.456 176.600 0.184 0.000 1.023 208 K CA -0.528 55.841 56.287 0.136 0.000 0.955 208 K CB 0.527 33.103 32.500 0.127 0.000 0.975 208 K HN 0.505 nan 8.250 nan 0.000 0.471 209 I N 4.953 125.681 120.570 0.264 0.000 2.329 209 I HA 0.098 4.270 4.170 0.003 0.000 0.295 209 I C 0.193 176.570 176.117 0.433 0.000 1.109 209 I CA 0.083 61.567 61.300 0.307 0.000 1.297 209 I CB 0.198 38.340 38.000 0.237 0.000 1.433 209 I HN 0.597 nan 8.210 nan 0.000 0.509 210 E N 7.689 128.078 120.200 0.314 0.000 2.249 210 E HA 0.400 4.752 4.350 0.003 0.000 0.280 210 E C -2.153 174.636 176.600 0.315 0.000 1.016 210 E CA -1.751 54.807 56.400 0.263 0.000 0.830 210 E CB 1.114 30.904 29.700 0.150 0.000 1.081 210 E HN 0.293 nan 8.360 nan 0.000 0.395 211 P HA 0.072 nan 4.420 nan 0.000 0.269 211 P C -0.211 177.174 177.300 0.142 0.000 1.215 211 P CA 0.046 63.272 63.100 0.210 0.000 0.780 211 P CB 0.604 32.239 31.700 -0.108 0.000 0.898 212 R N 0.986 121.576 120.500 0.150 0.000 2.615 212 R HA 0.472 4.814 4.340 0.003 0.000 0.270 212 R C 1.176 177.511 176.300 0.058 0.000 1.081 212 R CA -0.575 55.583 56.100 0.096 0.000 1.154 212 R CB -0.006 30.351 30.300 0.094 0.000 1.063 212 R HN 0.549 nan 8.270 nan 0.000 0.519 213 G N 0.000 108.826 108.800 0.043 0.000 5.446 213 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 213 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 213 G CA 0.000 45.116 45.100 0.027 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925