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 2cz2_1_A DATA FIRST_RESID 4 DATA SEQUENCE GKPILYSYFR SSCSWRVRIA LALKGIDYEI VPINLIKDGG QQFTEEFQTL DATA SEQUENCE NPXKQVPALK IDGITIVQSL AIXEYLEETR PIPRLLPQDP QKRAIVRXIS DATA SEQUENCE DLIASGIQPL QNLSVLKQVG QENQXQWAQK VITSGFNALE KILQSTAGKY DATA SEQUENCE CVGDEVSXAD VCLVPQVANA ERFKVDLSPY PTISHINKEL LALEVFQVSH DATA SEQUENCE PRRQPDTPAE LR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 4 G C 0.000 174.922 174.900 0.037 0.000 0.946 4 G CA 0.000 45.117 45.100 0.029 0.000 0.502 5 K N 0.778 121.201 120.400 0.038 0.000 2.319 5 K HA 0.338 4.634 4.320 -0.040 0.000 0.265 5 K C -2.117 174.526 176.600 0.071 0.000 1.000 5 K CA -0.954 55.365 56.287 0.055 0.000 0.943 5 K CB 0.542 33.070 32.500 0.047 0.000 0.950 5 K HN 0.197 nan 8.250 nan 0.000 0.485 6 P HA 0.022 nan 4.420 nan 0.000 0.267 6 P C -0.722 176.650 177.300 0.119 0.000 1.200 6 P CA 0.357 63.519 63.100 0.104 0.000 0.772 6 P CB 0.402 32.167 31.700 0.108 0.000 0.855 7 I N 2.644 123.268 120.570 0.090 0.000 2.382 7 I HA 0.282 4.428 4.170 -0.040 0.000 0.286 7 I C -0.382 175.750 176.117 0.024 0.000 1.002 7 I CA -0.920 60.398 61.300 0.031 0.000 1.135 7 I CB 1.454 39.445 38.000 -0.016 0.000 1.288 7 I HN 0.143 nan 8.210 nan 0.000 0.448 8 L N 7.869 129.109 121.223 0.030 0.000 2.282 8 L HA 0.446 4.762 4.340 -0.040 0.000 0.288 8 L C -1.194 175.635 176.870 -0.067 0.000 1.033 8 L CA -0.102 54.770 54.840 0.053 0.000 0.807 8 L CB 0.587 42.691 42.059 0.076 0.000 1.209 8 L HN 0.279 nan 8.230 nan 0.000 0.423 9 Y N 3.981 124.362 120.300 0.135 0.000 2.383 9 Y HA 0.560 5.085 4.550 -0.042 0.000 0.344 9 Y C 0.620 176.596 175.900 0.127 0.000 0.986 9 Y CA 0.203 58.397 58.100 0.158 0.000 1.175 9 Y CB 1.310 39.937 38.460 0.278 0.000 1.152 9 Y HN 0.665 nan 8.280 nan 0.000 0.511 10 S N 3.419 119.229 115.700 0.182 0.000 2.564 10 S HA 0.584 5.030 4.470 -0.040 0.000 0.274 10 S C -2.133 172.578 174.600 0.184 0.000 1.124 10 S CA -0.582 57.713 58.200 0.158 0.000 0.869 10 S CB 0.952 64.232 63.200 0.134 0.000 1.105 10 S HN 0.438 nan 8.310 nan 0.000 0.472 11 Y N 4.089 124.396 120.300 0.011 0.000 2.409 11 Y HA 0.442 4.967 4.550 -0.041 0.000 0.343 11 Y C 0.735 176.614 175.900 -0.034 0.000 0.973 11 Y CA -1.691 56.406 58.100 -0.005 0.000 1.064 11 Y CB 0.933 39.343 38.460 -0.083 0.000 1.207 11 Y HN 0.754 nan 8.280 nan 0.000 0.452 12 F N 2.962 122.581 119.950 -0.552 0.000 2.161 12 F HA -0.061 4.441 4.527 -0.041 0.000 0.300 12 F C 1.729 177.241 175.800 -0.479 0.000 1.089 12 F CA 1.698 59.421 58.000 -0.462 0.000 1.282 12 F CB -0.160 38.589 39.000 -0.418 0.000 1.010 12 F HN 0.487 nan 8.300 nan 0.000 0.485 13 R N 0.982 120.389 120.500 -1.821 0.000 2.300 13 R HA 0.119 4.435 4.340 -0.040 0.000 0.199 13 R C 0.699 176.742 176.300 -0.429 0.000 0.920 13 R CA 0.281 55.660 56.100 -1.201 0.000 1.046 13 R CB -0.049 29.388 30.300 -1.438 0.000 0.984 13 R HN 0.312 nan 8.270 nan 0.000 0.493 14 S N 0.253 115.821 115.700 -0.220 0.000 2.488 14 S HA -0.008 4.438 4.470 -0.040 0.000 0.278 14 S C 1.357 176.008 174.600 0.085 0.000 1.259 14 S CA 0.017 58.240 58.200 0.039 0.000 1.061 14 S CB 1.223 64.501 63.200 0.129 0.000 0.910 14 S HN 0.430 nan 8.310 nan 0.000 0.491 15 S N 4.278 120.051 115.700 0.122 0.000 2.370 15 S HA -0.146 4.300 4.470 -0.040 0.000 0.226 15 S C 1.959 176.658 174.600 0.165 0.000 1.033 15 S CA 1.431 59.743 58.200 0.186 0.000 1.011 15 S CB -1.217 62.075 63.200 0.153 0.000 0.852 15 S HN 0.841 nan 8.310 nan 0.000 0.457 16 C N 1.646 121.018 119.300 0.119 0.000 2.440 16 C HA 0.085 4.521 4.460 -0.040 0.000 0.278 16 C C 3.252 178.305 174.990 0.106 0.000 1.295 16 C CA 0.805 59.879 59.018 0.094 0.000 1.738 16 C CB -1.654 26.132 27.740 0.078 0.000 1.987 16 C HN 0.660 nan 8.230 nan 0.000 0.492 17 S N -0.434 115.342 115.700 0.127 0.000 2.368 17 S HA -0.180 4.266 4.470 -0.040 0.000 0.224 17 S C 1.541 176.255 174.600 0.189 0.000 1.029 17 S CA 1.130 59.409 58.200 0.132 0.000 0.988 17 S CB -0.403 62.870 63.200 0.122 0.000 0.838 17 S HN 0.785 nan 8.310 nan 0.000 0.462 18 W N 3.287 124.576 121.300 -0.018 0.000 2.321 18 W HA -0.112 4.523 4.660 -0.043 0.000 0.306 18 W C 2.112 178.603 176.519 -0.048 0.000 1.217 18 W CA 1.079 58.404 57.345 -0.033 0.000 1.257 18 W CB -0.842 28.590 29.460 -0.046 0.000 1.145 18 W HN 0.237 nan 8.180 nan 0.000 0.509 19 R N -0.574 119.984 120.500 0.097 0.000 2.112 19 R HA -0.220 4.096 4.340 -0.040 0.000 0.242 19 R C 2.051 178.323 176.300 -0.046 0.000 1.137 19 R CA 2.528 58.597 56.100 -0.050 0.000 0.944 19 R CB -1.247 29.039 30.300 -0.023 0.000 0.857 19 R HN 0.093 nan 8.270 nan 0.000 0.435 20 V N 0.989 120.902 119.914 -0.002 0.000 2.427 20 V HA -0.212 3.884 4.120 -0.040 0.000 0.248 20 V C 2.300 178.337 176.094 -0.096 0.000 1.051 20 V CA 1.683 63.952 62.300 -0.051 0.000 1.048 20 V CB -0.546 31.253 31.823 -0.041 0.000 0.666 20 V HN 0.309 nan 8.190 nan 0.000 0.456 21 R N -0.187 120.311 120.500 -0.004 0.000 2.096 21 R HA -0.096 4.220 4.340 -0.040 0.000 0.235 21 R C 2.242 178.561 176.300 0.032 0.000 1.127 21 R CA 1.619 57.741 56.100 0.037 0.000 0.968 21 R CB -0.478 29.955 30.300 0.222 0.000 0.861 21 R HN 0.443 nan 8.270 nan 0.000 0.440 22 I N 0.719 121.279 120.570 -0.018 0.000 2.179 22 I HA -0.266 3.880 4.170 -0.040 0.000 0.242 22 I C 2.666 178.649 176.117 -0.224 0.000 1.088 22 I CA 1.392 62.551 61.300 -0.235 0.000 1.357 22 I CB -0.429 37.219 38.000 -0.587 0.000 1.051 22 I HN 0.160 nan 8.210 nan 0.000 0.409 23 A N 0.825 123.539 122.820 -0.177 0.000 1.902 23 A HA -0.145 4.151 4.320 -0.040 0.000 0.217 23 A C 2.302 179.822 177.584 -0.108 0.000 1.181 23 A CA 1.438 53.393 52.037 -0.138 0.000 0.623 23 A CB -0.873 18.064 19.000 -0.105 0.000 0.818 23 A HN 0.378 nan 8.150 nan 0.000 0.443 24 L N -0.778 120.367 121.223 -0.130 0.000 2.046 24 L HA -0.186 4.130 4.340 -0.040 0.000 0.208 24 L C 3.096 179.967 176.870 0.002 0.000 1.077 24 L CA 1.063 55.832 54.840 -0.118 0.000 0.747 24 L CB -0.537 41.295 42.059 -0.378 0.000 0.896 24 L HN 0.429 nan 8.230 nan 0.000 0.432 25 A N -0.057 122.780 122.820 0.029 0.000 1.877 25 A HA -0.232 4.064 4.320 -0.040 0.000 0.216 25 A C 2.225 179.810 177.584 0.001 0.000 1.186 25 A CA 1.685 53.753 52.037 0.052 0.000 0.620 25 A CB -0.778 18.252 19.000 0.049 0.000 0.822 25 A HN 0.299 nan 8.150 nan 0.000 0.443 26 L N -0.237 120.953 121.223 -0.054 0.000 2.013 26 L HA -0.177 4.139 4.340 -0.040 0.000 0.212 26 L C 1.815 178.669 176.870 -0.027 0.000 1.073 26 L CA 2.096 56.903 54.840 -0.055 0.000 0.753 26 L CB -0.308 41.695 42.059 -0.094 0.000 0.890 26 L HN 0.195 nan 8.230 nan 0.000 0.432 27 K N -0.078 120.306 120.400 -0.026 0.000 2.487 27 K HA 0.221 4.517 4.320 -0.040 0.000 0.192 27 K C 1.240 177.843 176.600 0.006 0.000 1.027 27 K CA 0.740 57.018 56.287 -0.015 0.000 1.054 27 K CB -0.477 32.010 32.500 -0.023 0.000 0.824 27 K HN 0.503 nan 8.250 nan 0.000 0.510 28 G N 2.117 110.930 108.800 0.021 0.000 2.160 28 G HA2 -0.267 3.669 3.960 -0.040 0.000 0.251 28 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.251 28 G C 0.058 174.992 174.900 0.055 0.000 1.008 28 G CA -0.018 45.104 45.100 0.036 0.000 0.724 28 G HN 0.321 nan 8.290 nan 0.000 0.514 29 I N 1.021 121.636 120.570 0.076 0.000 2.352 29 I HA 0.224 4.370 4.170 -0.040 0.000 0.290 29 I C 0.175 176.411 176.117 0.198 0.000 1.036 29 I CA -0.641 60.721 61.300 0.104 0.000 1.336 29 I CB 1.053 39.098 38.000 0.075 0.000 1.407 29 I HN 0.040 nan 8.210 nan 0.000 0.497 30 D N 7.590 128.075 120.400 0.142 0.000 2.317 30 D HA 0.214 4.830 4.640 -0.040 0.000 0.252 30 D C -1.000 175.402 176.300 0.170 0.000 1.174 30 D CA 0.228 54.296 54.000 0.113 0.000 0.866 30 D CB 0.421 41.245 40.800 0.039 0.000 1.127 30 D HN 0.365 nan 8.370 nan 0.000 0.467 31 Y N 0.615 120.915 120.300 0.000 0.000 2.638 31 Y HA 0.668 5.192 4.550 -0.042 0.000 0.339 31 Y C -0.651 175.239 175.900 -0.017 0.000 1.084 31 Y CA -1.128 56.970 58.100 -0.004 0.000 1.068 31 Y CB 1.104 39.566 38.460 0.002 0.000 1.294 31 Y HN 0.025 nan 8.280 nan 0.000 0.480 32 E N 1.859 122.077 120.200 0.030 0.000 2.202 32 E HA 0.495 4.821 4.350 -0.040 0.000 0.272 32 E C -1.133 175.473 176.600 0.009 0.000 0.951 32 E CA -0.736 55.621 56.400 -0.072 0.000 0.813 32 E CB 2.945 32.618 29.700 -0.045 0.000 1.151 32 E HN 0.700 nan 8.360 nan 0.000 0.398 33 I N 1.319 121.855 120.570 -0.057 0.000 2.404 33 I HA 0.222 4.368 4.170 -0.040 0.000 0.293 33 I C -0.431 175.622 176.117 -0.106 0.000 0.992 33 I CA -0.989 60.295 61.300 -0.026 0.000 1.149 33 I CB 1.812 39.823 38.000 0.018 0.000 1.315 33 I HN 0.038 nan 8.210 nan 0.000 0.446 34 V N 8.166 127.952 119.914 -0.214 0.000 2.311 34 V HA 0.290 4.386 4.120 -0.040 0.000 0.275 34 V C -2.236 173.829 176.094 -0.050 0.000 1.022 34 V CA -1.786 60.397 62.300 -0.196 0.000 0.830 34 V CB 1.057 32.620 31.823 -0.433 0.000 1.012 34 V HN 0.549 nan 8.190 nan 0.000 0.452 35 P HA 0.284 nan 4.420 nan 0.000 0.271 35 P C -0.771 176.579 177.300 0.082 0.000 1.216 35 P CA -0.089 63.059 63.100 0.079 0.000 0.776 35 P CB 0.597 32.345 31.700 0.081 0.000 0.881 36 I N 2.581 123.196 120.570 0.076 0.000 2.411 36 I HA 0.234 4.380 4.170 -0.040 0.000 0.284 36 I C 0.314 176.391 176.117 -0.066 0.000 1.012 36 I CA -0.553 60.702 61.300 -0.075 0.000 1.119 36 I CB 0.867 38.674 38.000 -0.322 0.000 1.261 36 I HN 0.357 nan 8.210 nan 0.000 0.448 37 N N 6.043 124.702 118.700 -0.068 0.000 2.405 37 N HA 0.218 4.934 4.740 -0.040 0.000 0.260 37 N C 0.904 176.171 175.510 -0.406 0.000 1.152 37 N CA -0.316 52.666 53.050 -0.114 0.000 0.948 37 N CB 0.847 39.358 38.487 0.041 0.000 1.111 37 N HN 0.555 nan 8.380 nan 0.000 0.485 38 L N 4.312 124.970 121.223 -0.941 0.000 2.554 38 L HA 0.015 4.331 4.340 -0.040 0.000 0.226 38 L C 1.558 178.219 176.870 -0.348 0.000 1.137 38 L CA 0.554 54.993 54.840 -0.668 0.000 0.863 38 L CB -0.331 41.238 42.059 -0.815 0.000 0.985 38 L HN 0.752 nan 8.230 nan 0.000 0.451 39 I N -4.281 116.130 120.570 -0.266 0.000 4.124 39 I HA 0.183 4.329 4.170 -0.040 0.000 0.311 39 I C 0.929 177.041 176.117 -0.008 0.000 1.259 39 I CA -0.282 60.975 61.300 -0.071 0.000 1.315 39 I CB 0.312 38.313 38.000 0.002 0.000 1.223 39 I HN -0.187 nan 8.210 nan 0.000 0.441 40 K N 2.860 123.259 120.400 -0.001 0.000 2.368 40 K HA 0.060 4.356 4.320 -0.040 0.000 0.282 40 K C -0.210 176.402 176.600 0.020 0.000 1.035 40 K CA 0.427 56.728 56.287 0.024 0.000 0.973 40 K CB -0.153 32.370 32.500 0.038 0.000 0.957 40 K HN 0.340 nan 8.250 nan 0.000 0.474 41 D N 3.670 124.082 120.400 0.020 0.000 2.723 41 D HA -0.200 4.416 4.640 -0.040 0.000 0.236 41 D C 0.704 177.018 176.300 0.023 0.000 1.138 41 D CA 1.688 55.698 54.000 0.017 0.000 0.676 41 D CB -1.380 39.432 40.800 0.020 0.000 1.069 41 D HN 0.913 nan 8.370 nan 0.000 0.430 42 G N -1.267 107.547 108.800 0.023 0.000 2.267 42 G HA2 0.076 4.012 3.960 -0.040 0.000 0.257 42 G HA3 0.076 4.012 3.960 -0.040 0.000 0.257 42 G C 0.716 175.714 174.900 0.164 0.000 0.998 42 G CA 0.766 45.888 45.100 0.035 0.000 0.620 42 G HN 1.705 nan 8.290 nan 0.000 0.529 43 G N -1.192 107.683 108.800 0.125 0.000 3.069 43 G HA2 0.265 4.201 3.960 -0.040 0.000 0.686 43 G HA3 0.265 4.201 3.960 -0.040 0.000 0.686 43 G C -0.035 174.910 174.900 0.075 0.000 1.161 43 G CA 0.670 45.821 45.100 0.086 0.000 0.804 43 G HN 0.915 nan 8.290 nan 0.000 0.608 44 Q N 0.370 120.122 119.800 -0.081 0.000 2.369 44 Q HA -0.127 4.189 4.340 -0.040 0.000 0.206 44 Q C 2.697 178.582 176.000 -0.192 0.000 0.963 44 Q CA 1.624 57.371 55.803 -0.093 0.000 0.894 44 Q CB 0.002 28.661 28.738 -0.132 0.000 0.965 44 Q HN 0.772 nan 8.270 nan 0.000 0.475 45 Q N -0.584 118.977 119.800 -0.398 0.000 2.439 45 Q HA -0.156 4.160 4.340 -0.040 0.000 0.211 45 Q C 0.688 176.503 176.000 -0.309 0.000 0.978 45 Q CA 1.191 56.681 55.803 -0.523 0.000 0.897 45 Q CB -0.279 28.057 28.738 -0.670 0.000 0.956 45 Q HN 0.477 nan 8.270 nan 0.000 0.483 46 F N 2.492 122.463 119.950 0.035 0.000 2.765 46 F HA 0.102 4.606 4.527 -0.038 0.000 0.302 46 F C 1.117 176.953 175.800 0.060 0.000 1.111 46 F CA 0.118 58.149 58.000 0.051 0.000 1.359 46 F CB 0.187 39.193 39.000 0.011 0.000 1.097 46 F HN -0.037 nan 8.300 nan 0.000 0.577 47 T N -2.028 112.641 114.554 0.192 0.000 2.903 47 T HA -0.000 4.326 4.350 -0.040 0.000 0.314 47 T C 1.281 176.058 174.700 0.129 0.000 1.078 47 T CA -0.523 61.664 62.100 0.145 0.000 1.114 47 T CB 1.021 69.959 68.868 0.118 0.000 0.987 47 T HN 0.070 nan 8.240 nan 0.000 0.548 48 E N 1.575 121.828 120.200 0.088 0.000 2.118 48 E HA -0.144 4.182 4.350 -0.040 0.000 0.195 48 E C 2.007 178.629 176.600 0.037 0.000 0.992 48 E CA 1.466 57.899 56.400 0.056 0.000 0.804 48 E CB -0.213 29.510 29.700 0.038 0.000 0.741 48 E HN 0.818 nan 8.360 nan 0.000 0.458 49 E N 0.170 120.402 120.200 0.055 0.000 2.047 49 E HA -0.128 4.198 4.350 -0.040 0.000 0.191 49 E C 1.751 178.360 176.600 0.015 0.000 0.987 49 E CA 0.733 57.154 56.400 0.036 0.000 0.799 49 E CB -0.357 29.383 29.700 0.066 0.000 0.752 49 E HN 0.175 nan 8.360 nan 0.000 0.449 50 F N 1.598 121.512 119.950 -0.059 0.000 2.206 50 F HA -0.119 4.383 4.527 -0.042 0.000 0.298 50 F C 2.009 177.738 175.800 -0.118 0.000 1.090 50 F CA 1.302 59.235 58.000 -0.113 0.000 1.323 50 F CB -0.002 38.935 39.000 -0.105 0.000 1.028 50 F HN -0.037 nan 8.300 nan 0.000 0.492 51 Q N -0.620 119.138 119.800 -0.069 0.000 2.181 51 Q HA -0.204 4.112 4.340 -0.040 0.000 0.205 51 Q C 2.184 178.071 176.000 -0.188 0.000 0.980 51 Q CA 2.145 57.878 55.803 -0.118 0.000 0.862 51 Q CB -0.488 28.248 28.738 -0.003 0.000 0.905 51 Q HN 0.571 nan 8.270 nan 0.000 0.429 52 T N -1.204 113.246 114.554 -0.173 0.000 2.951 52 T HA -0.082 4.244 4.350 -0.040 0.000 0.268 52 T C 1.763 176.313 174.700 -0.250 0.000 1.073 52 T CA 0.518 62.519 62.100 -0.165 0.000 1.134 52 T CB -0.123 68.680 68.868 -0.108 0.000 0.884 52 T HN 0.115 nan 8.240 nan 0.000 0.479 53 L N 1.366 122.349 121.223 -0.401 0.000 2.044 53 L HA 0.313 4.629 4.340 -0.040 0.000 0.205 53 L C 0.386 176.927 176.870 -0.549 0.000 1.075 53 L CA 1.339 55.859 54.840 -0.534 0.000 0.747 53 L CB -0.198 41.362 42.059 -0.831 0.000 0.903 53 L HN 0.333 nan 8.230 nan 0.000 0.435 54 N N -0.888 117.396 118.700 -0.693 0.000 2.581 54 N HA 0.322 5.038 4.740 -0.040 0.000 0.279 54 N C -2.757 172.568 175.510 -0.308 0.000 1.124 54 N CA -1.999 50.770 53.050 -0.469 0.000 0.833 54 N CB 1.329 39.520 38.487 -0.493 0.000 1.338 54 N HN -0.133 nan 8.380 nan 0.000 0.533 58 Q N 0.689 120.574 119.800 0.142 0.000 2.456 58 Q HA 0.588 4.904 4.340 -0.040 0.000 0.283 58 Q C -0.637 175.493 176.000 0.217 0.000 1.084 58 Q CA -1.268 54.586 55.803 0.085 0.000 0.801 58 Q CB 3.226 31.989 28.738 0.042 0.000 1.434 58 Q HN 0.145 nan 8.270 nan 0.000 0.419 59 V N -1.545 118.433 119.914 0.107 0.000 2.732 59 V HA 0.751 4.847 4.120 -0.040 0.000 0.310 59 V C -2.502 173.661 176.094 0.116 0.000 1.053 59 V CA -2.112 60.283 62.300 0.158 0.000 0.957 59 V CB 1.132 33.017 31.823 0.103 0.000 1.018 59 V HN 0.656 nan 8.190 nan 0.000 0.452 60 P HA 0.664 nan 4.420 nan 0.000 0.281 60 P C -0.922 176.476 177.300 0.162 0.000 1.264 60 P CA -0.455 62.740 63.100 0.159 0.000 0.824 60 P CB 1.859 33.626 31.700 0.111 0.000 1.092 61 A N 1.397 124.354 122.820 0.227 0.000 2.393 61 A HA 0.647 4.943 4.320 -0.040 0.000 0.306 61 A C -1.560 176.161 177.584 0.228 0.000 1.050 61 A CA -0.636 51.491 52.037 0.150 0.000 0.724 61 A CB 1.094 20.107 19.000 0.022 0.000 1.248 61 A HN 0.494 nan 8.150 nan 0.000 0.424 62 L N 1.630 122.923 121.223 0.116 0.000 2.349 62 L HA 0.511 4.827 4.340 -0.040 0.000 0.278 62 L C -0.527 176.387 176.870 0.072 0.000 0.996 62 L CA -0.207 54.697 54.840 0.105 0.000 0.825 62 L CB 1.457 43.530 42.059 0.024 0.000 1.243 62 L HN 0.648 nan 8.230 nan 0.000 0.412 63 K N 6.628 127.108 120.400 0.135 0.000 2.285 63 K HA 0.580 4.876 4.320 -0.040 0.000 0.286 63 K C -1.004 175.628 176.600 0.054 0.000 1.072 63 K CA -0.156 56.180 56.287 0.082 0.000 0.913 63 K CB 1.332 33.915 32.500 0.138 0.000 1.067 63 K HN 0.624 nan 8.250 nan 0.000 0.479 64 I N 1.873 122.452 120.570 0.015 0.000 2.722 64 I HA 0.084 4.231 4.170 -0.040 0.000 0.292 64 I C -1.085 175.055 176.117 0.038 0.000 1.267 64 I CA -0.345 60.981 61.300 0.043 0.000 1.036 64 I CB 1.839 39.884 38.000 0.076 0.000 1.281 64 I HN 0.646 nan 8.210 nan 0.000 0.423 65 D N 5.302 125.748 120.400 0.076 0.000 2.811 65 D HA -0.195 4.421 4.640 -0.040 0.000 0.231 65 D C 0.906 177.231 176.300 0.043 0.000 1.157 65 D CA 1.793 55.843 54.000 0.083 0.000 0.716 65 D CB -1.314 39.587 40.800 0.168 0.000 1.077 65 D HN 1.286 nan 8.370 nan 0.000 0.428 66 G N -0.674 108.140 108.800 0.023 0.000 2.179 66 G HA2 -0.297 3.639 3.960 -0.040 0.000 0.260 66 G HA3 -0.297 3.639 3.960 -0.040 0.000 0.260 66 G C 0.437 175.328 174.900 -0.015 0.000 0.977 66 G CA 0.589 45.695 45.100 0.009 0.000 0.641 66 G HN 0.820 nan 8.290 nan 0.000 0.533 67 I N -3.076 117.468 120.570 -0.044 0.000 3.108 67 I HA 0.892 5.038 4.170 -0.040 0.000 0.312 67 I C -0.324 175.739 176.117 -0.089 0.000 1.095 67 I CA -1.209 60.042 61.300 -0.081 0.000 1.000 67 I CB 2.236 40.157 38.000 -0.133 0.000 1.229 67 I HN -0.079 nan 8.210 nan 0.000 0.454 68 T N 4.130 118.624 114.554 -0.100 0.000 2.786 68 T HA 0.634 4.960 4.350 -0.040 0.000 0.283 68 T C -0.325 174.300 174.700 -0.126 0.000 0.992 68 T CA -0.217 61.825 62.100 -0.096 0.000 0.954 68 T CB 0.854 69.661 68.868 -0.103 0.000 0.934 68 T HN 0.361 nan 8.240 nan 0.000 0.440 69 I N 3.701 124.196 120.570 -0.125 0.000 2.433 69 I HA 0.625 4.771 4.170 -0.040 0.000 0.292 69 I C 0.208 176.280 176.117 -0.075 0.000 1.001 69 I CA -1.277 59.947 61.300 -0.126 0.000 1.119 69 I CB 1.750 39.642 38.000 -0.180 0.000 1.289 69 I HN 0.369 nan 8.210 nan 0.000 0.438 70 V N 2.575 122.448 119.914 -0.068 0.000 3.103 70 V HA 0.655 4.751 4.120 -0.040 0.000 0.318 70 V C -0.794 175.287 176.094 -0.022 0.000 1.114 70 V CA -0.583 61.692 62.300 -0.041 0.000 1.020 70 V CB 1.787 33.572 31.823 -0.062 0.000 1.085 70 V HN 0.858 nan 8.190 nan 0.000 0.446 71 Q N 0.946 120.746 119.800 -0.000 0.000 2.344 71 Q HA -0.129 4.187 4.340 -0.040 0.000 0.269 71 Q C 1.086 177.094 176.000 0.014 0.000 1.142 71 Q CA 0.804 56.612 55.803 0.009 0.000 0.604 71 Q CB -1.441 27.298 28.738 0.002 0.000 0.724 71 Q HN 1.619 nan 8.270 nan 0.000 0.319 72 S N 0.965 116.679 115.700 0.023 0.000 2.383 72 S HA -0.189 4.257 4.470 -0.040 0.000 0.229 72 S C 1.580 176.189 174.600 0.015 0.000 1.030 72 S CA 1.619 59.832 58.200 0.022 0.000 1.002 72 S CB 0.057 63.274 63.200 0.028 0.000 0.829 72 S HN 0.487 nan 8.310 nan 0.000 0.467 73 L N 1.859 123.091 121.223 0.015 0.000 2.156 73 L HA 0.272 4.588 4.340 -0.040 0.000 0.208 73 L C 2.945 179.827 176.870 0.021 0.000 1.095 73 L CA 1.265 56.114 54.840 0.014 0.000 0.770 73 L CB -1.257 40.810 42.059 0.013 0.000 0.914 73 L HN 0.445 nan 8.230 nan 0.000 0.439 74 A N -0.412 122.420 122.820 0.021 0.000 1.898 74 A HA -0.053 4.243 4.320 -0.040 0.000 0.216 74 A C 1.527 179.143 177.584 0.052 0.000 1.181 74 A CA 0.633 52.687 52.037 0.029 0.000 0.620 74 A CB -0.636 18.370 19.000 0.011 0.000 0.819 74 A HN 0.249 nan 8.150 nan 0.000 0.442 78 Y N 3.022 123.312 120.300 -0.017 0.000 2.145 78 Y HA -0.062 4.489 4.550 0.001 0.000 0.286 78 Y C 2.299 178.188 175.900 -0.018 0.000 1.145 78 Y CA 1.926 60.017 58.100 -0.016 0.000 1.148 78 Y CB -0.233 38.219 38.460 -0.014 0.000 0.981 78 Y HN -0.040 nan 8.280 nan 0.000 0.507 79 L N -0.019 121.226 121.223 0.038 0.000 2.042 79 L HA -0.220 4.096 4.340 -0.040 0.000 0.210 79 L C 2.462 179.269 176.870 -0.106 0.000 1.076 79 L CA 1.847 56.658 54.840 -0.049 0.000 0.749 79 L CB -0.626 41.437 42.059 0.006 0.000 0.893 79 L HN 0.228 nan 8.230 nan 0.000 0.432 80 E N 0.758 120.914 120.200 -0.073 0.000 2.077 80 E HA -0.238 4.088 4.350 -0.040 0.000 0.193 80 E C 1.974 178.515 176.600 -0.099 0.000 0.989 80 E CA 1.528 57.886 56.400 -0.070 0.000 0.800 80 E CB 0.021 29.695 29.700 -0.043 0.000 0.746 80 E HN 0.434 nan 8.360 nan 0.000 0.452 81 E N -1.022 119.096 120.200 -0.138 0.000 2.152 81 E HA -0.096 4.230 4.350 -0.040 0.000 0.192 81 E C 1.811 178.292 176.600 -0.198 0.000 0.983 81 E CA 1.551 57.860 56.400 -0.151 0.000 0.818 81 E CB 0.049 29.661 29.700 -0.147 0.000 0.758 81 E HN 0.497 nan 8.360 nan 0.000 0.467 82 T N -1.920 112.455 114.554 -0.298 0.000 3.015 82 T HA 0.170 4.496 4.350 -0.040 0.000 0.250 82 T C 0.949 175.553 174.700 -0.160 0.000 1.057 82 T CA -0.181 61.751 62.100 -0.280 0.000 1.066 82 T CB 0.294 68.875 68.868 -0.478 0.000 0.959 82 T HN -0.178 nan 8.240 nan 0.000 0.488 83 R N 1.614 122.035 120.500 -0.132 0.000 2.547 83 R HA 0.453 4.769 4.340 -0.040 0.000 0.280 83 R C -2.493 173.770 176.300 -0.062 0.000 1.630 83 R CA -2.028 54.027 56.100 -0.075 0.000 1.470 83 R CB 1.339 31.607 30.300 -0.054 0.000 1.178 83 R HN 0.134 nan 8.270 nan 0.000 0.591 84 P HA -0.085 nan 4.420 nan 0.000 0.218 84 P C -0.085 177.195 177.300 -0.033 0.000 1.149 84 P CA 1.110 64.183 63.100 -0.046 0.000 0.817 84 P CB 0.394 32.071 31.700 -0.039 0.000 0.785 85 I N -0.720 119.834 120.570 -0.027 0.000 2.493 85 I HA 0.337 4.483 4.170 -0.040 0.000 0.298 85 I C -2.400 173.706 176.117 -0.018 0.000 0.998 85 I CA -3.799 57.490 61.300 -0.019 0.000 1.137 85 I CB 0.782 38.775 38.000 -0.012 0.000 1.310 85 I HN -0.265 nan 8.210 nan 0.000 0.445 86 P HA 0.268 nan 4.420 nan 0.000 0.271 86 P C -0.552 176.734 177.300 -0.023 0.000 1.218 86 P CA -0.466 62.625 63.100 -0.016 0.000 0.780 86 P CB 0.456 32.146 31.700 -0.016 0.000 0.901 87 R N 1.857 122.346 120.500 -0.019 0.000 2.442 87 R HA 0.159 4.475 4.340 -0.040 0.000 0.291 87 R C 1.067 177.352 176.300 -0.026 0.000 1.069 87 R CA -0.246 55.841 56.100 -0.021 0.000 1.022 87 R CB 0.095 30.387 30.300 -0.013 0.000 0.976 87 R HN 0.518 nan 8.270 nan 0.000 0.443 88 L N 2.978 124.183 121.223 -0.030 0.000 2.341 88 L HA 0.101 4.417 4.340 -0.040 0.000 0.214 88 L C 0.360 177.218 176.870 -0.020 0.000 1.115 88 L CA 0.759 55.581 54.840 -0.031 0.000 0.820 88 L CB 0.103 42.141 42.059 -0.035 0.000 0.944 88 L HN 0.412 nan 8.230 nan 0.000 0.452 89 L N 0.064 121.277 121.223 -0.016 0.000 2.386 89 L HA 0.455 4.771 4.340 -0.040 0.000 0.271 89 L C -2.291 174.575 176.870 -0.006 0.000 0.993 89 L CA -1.931 52.904 54.840 -0.009 0.000 0.819 89 L CB 2.208 44.261 42.059 -0.009 0.000 1.294 89 L HN -0.241 nan 8.230 nan 0.000 0.414 90 P HA 0.154 nan 4.420 nan 0.000 0.277 90 P C -0.459 176.841 177.300 0.000 0.000 1.276 90 P CA -0.375 62.727 63.100 0.003 0.000 0.788 90 P CB 0.931 32.636 31.700 0.009 0.000 1.114 91 Q N -1.098 118.703 119.800 0.002 0.000 2.212 91 Q HA -0.027 4.289 4.340 -0.040 0.000 0.199 91 Q C 0.467 176.467 176.000 0.000 0.000 0.950 91 Q CA 0.610 56.413 55.803 -0.001 0.000 0.863 91 Q CB -0.061 28.677 28.738 -0.000 0.000 0.944 91 Q HN 0.497 nan 8.270 nan 0.000 0.465 92 D N 0.936 121.337 120.400 0.002 0.000 2.343 92 D HA 0.023 4.639 4.640 -0.040 0.000 0.255 92 D C -1.907 174.395 176.300 0.002 0.000 1.187 92 D CA -2.041 51.960 54.000 0.002 0.000 0.875 92 D CB 1.427 42.229 40.800 0.004 0.000 1.136 92 D HN -0.116 nan 8.370 nan 0.000 0.469 93 P HA -0.138 nan 4.420 nan 0.000 0.218 93 P C 1.065 178.366 177.300 0.002 0.000 1.148 93 P CA 1.237 64.338 63.100 0.001 0.000 0.822 93 P CB 0.268 31.969 31.700 0.001 0.000 0.784 94 Q N -0.347 119.454 119.800 0.002 0.000 2.123 94 Q HA -0.094 4.222 4.340 -0.040 0.000 0.199 94 Q C 1.970 177.972 176.000 0.004 0.000 0.966 94 Q CA 1.158 56.963 55.803 0.003 0.000 0.845 94 Q CB -0.307 28.433 28.738 0.002 0.000 0.907 94 Q HN 0.367 nan 8.270 nan 0.000 0.439 95 K N 0.553 120.955 120.400 0.005 0.000 2.155 95 K HA -0.045 4.251 4.320 -0.040 0.000 0.203 95 K C 2.079 178.683 176.600 0.006 0.000 1.052 95 K CA 0.616 56.907 56.287 0.006 0.000 0.948 95 K CB 0.024 32.529 32.500 0.009 0.000 0.728 95 K HN 0.062 nan 8.250 nan 0.000 0.448 96 R N 0.730 121.232 120.500 0.004 0.000 2.091 96 R HA -0.119 4.197 4.340 -0.040 0.000 0.238 96 R C 2.382 178.684 176.300 0.003 0.000 1.136 96 R CA 1.428 57.529 56.100 0.003 0.000 0.959 96 R CB -0.431 29.869 30.300 0.001 0.000 0.856 96 R HN 0.184 nan 8.270 nan 0.000 0.437 97 A N 1.125 123.947 122.820 0.003 0.000 1.933 97 A HA -0.151 4.145 4.320 -0.040 0.000 0.218 97 A C 2.140 179.726 177.584 0.003 0.000 1.175 97 A CA 1.300 53.339 52.037 0.003 0.000 0.628 97 A CB -0.495 18.506 19.000 0.003 0.000 0.814 97 A HN 0.206 nan 8.150 nan 0.000 0.444 98 I N -0.602 119.970 120.570 0.004 0.000 2.252 98 I HA -0.189 3.957 4.170 -0.040 0.000 0.245 98 I C 2.308 178.427 176.117 0.004 0.000 1.102 98 I CA 0.984 62.286 61.300 0.004 0.000 1.385 98 I CB -0.398 37.605 38.000 0.005 0.000 1.064 98 I HN 0.140 nan 8.210 nan 0.000 0.414 99 V N 0.851 120.768 119.914 0.005 0.000 2.343 99 V HA -0.194 3.902 4.120 -0.040 0.000 0.247 99 V C 1.729 177.825 176.094 0.002 0.000 1.051 99 V CA 1.463 63.766 62.300 0.004 0.000 1.036 99 V CB -0.704 31.121 31.823 0.004 0.000 0.654 99 V HN 0.330 nan 8.190 nan 0.000 0.451 103 S N 1.112 116.815 115.700 0.004 0.000 2.368 103 S HA -0.162 4.284 4.470 -0.040 0.000 0.225 103 S C 1.290 175.897 174.600 0.012 0.000 1.030 103 S CA 1.958 60.161 58.200 0.006 0.000 0.999 103 S CB -0.211 62.990 63.200 0.002 0.000 0.844 103 S HN 0.391 nan 8.310 nan 0.000 0.459 104 D N 1.286 121.693 120.400 0.011 0.000 2.149 104 D HA 0.011 4.627 4.640 -0.040 0.000 0.201 104 D C 1.890 178.200 176.300 0.017 0.000 0.972 104 D CA 0.320 54.328 54.000 0.014 0.000 0.835 104 D CB -0.460 40.347 40.800 0.011 0.000 0.966 104 D HN 0.254 nan 8.370 nan 0.000 0.476 105 L N 0.423 121.655 121.223 0.016 0.000 2.013 105 L HA -0.198 4.118 4.340 -0.040 0.000 0.212 105 L C 2.162 179.051 176.870 0.031 0.000 1.073 105 L CA 1.302 56.154 54.840 0.020 0.000 0.753 105 L CB -0.115 41.954 42.059 0.018 0.000 0.890 105 L HN -0.026 nan 8.230 nan 0.000 0.432 106 I N -0.433 120.160 120.570 0.038 0.000 2.193 106 I HA -0.219 3.927 4.170 -0.040 0.000 0.240 106 I C 2.626 178.771 176.117 0.045 0.000 1.084 106 I CA 1.184 62.519 61.300 0.057 0.000 1.365 106 I CB -0.448 37.588 38.000 0.060 0.000 1.064 106 I HN 0.299 nan 8.210 nan 0.000 0.410 107 A N -0.737 122.103 122.820 0.034 0.000 2.016 107 A HA -0.055 4.241 4.320 -0.040 0.000 0.217 107 A C 2.346 179.948 177.584 0.031 0.000 1.162 107 A CA 1.583 53.640 52.037 0.033 0.000 0.662 107 A CB -0.243 18.773 19.000 0.026 0.000 0.812 107 A HN 0.363 nan 8.150 nan 0.000 0.450 108 S N -1.544 114.172 115.700 0.026 0.000 2.527 108 S HA 0.177 4.623 4.470 -0.040 0.000 0.227 108 S C 1.825 176.437 174.600 0.021 0.000 1.059 108 S CA 0.490 58.703 58.200 0.023 0.000 0.919 108 S CB 0.221 63.432 63.200 0.018 0.000 0.805 108 S HN 0.643 nan 8.310 nan 0.000 0.500 109 G N 0.569 109.380 108.800 0.018 0.000 2.796 109 G HA2 0.270 4.206 3.960 -0.040 0.000 0.210 109 G HA3 0.270 4.206 3.960 -0.040 0.000 0.210 109 G C 1.046 175.945 174.900 -0.002 0.000 1.146 109 G CA 0.120 45.225 45.100 0.008 0.000 0.779 109 G HN 0.416 nan 8.290 nan 0.000 0.535 110 I N -1.536 119.038 120.570 0.008 0.000 3.534 110 I HA 0.081 4.227 4.170 -0.040 0.000 0.251 110 I C 2.386 178.508 176.117 0.008 0.000 1.136 110 I CA -0.045 61.248 61.300 -0.013 0.000 1.475 110 I CB -0.198 37.796 38.000 -0.009 0.000 1.526 110 I HN -0.047 nan 8.210 nan 0.000 0.454 111 Q N 2.223 122.044 119.800 0.035 0.000 2.077 111 Q HA -0.190 4.126 4.340 -0.040 0.000 0.206 111 Q C -0.725 175.313 176.000 0.064 0.000 0.989 111 Q CA 2.399 58.236 55.803 0.057 0.000 0.853 111 Q CB -1.298 27.480 28.738 0.066 0.000 0.907 111 Q HN 0.265 nan 8.270 nan 0.000 0.418 112 P HA -0.104 nan 4.420 nan 0.000 0.219 112 P C 0.951 178.307 177.300 0.094 0.000 1.146 112 P CA 0.933 64.073 63.100 0.067 0.000 0.808 112 P CB -0.068 31.666 31.700 0.055 0.000 0.779 113 L N -1.147 120.140 121.223 0.106 0.000 2.492 113 L HA -0.027 4.289 4.340 -0.040 0.000 0.223 113 L C 1.620 178.648 176.870 0.263 0.000 1.132 113 L CA 1.477 56.439 54.840 0.204 0.000 0.850 113 L CB -1.225 40.908 42.059 0.123 0.000 0.966 113 L HN 0.078 nan 8.230 nan 0.000 0.454 114 Q N -2.321 117.554 119.800 0.125 0.000 2.159 114 Q HA 0.198 4.515 4.340 -0.040 0.000 0.217 114 Q C 0.414 176.479 176.000 0.109 0.000 0.818 114 Q CA -0.220 55.625 55.803 0.071 0.000 1.008 114 Q CB -0.257 28.440 28.738 -0.067 0.000 1.148 114 Q HN 0.184 nan 8.270 nan 0.000 0.491 115 N N 0.506 119.267 118.700 0.101 0.000 2.453 115 N HA 0.005 4.721 4.740 -0.040 0.000 0.253 115 N C 0.600 176.156 175.510 0.077 0.000 1.252 115 N CA -0.345 52.761 53.050 0.093 0.000 0.917 115 N CB 0.728 39.258 38.487 0.070 0.000 1.117 115 N HN 0.238 nan 8.380 nan 0.000 0.442 116 L N 2.733 124.004 121.223 0.079 0.000 1.990 116 L HA -0.213 4.103 4.340 -0.040 0.000 0.213 116 L C 2.221 179.115 176.870 0.041 0.000 1.072 116 L CA 2.502 57.381 54.840 0.066 0.000 0.755 116 L CB -1.360 40.727 42.059 0.046 0.000 0.889 116 L HN 0.821 nan 8.230 nan 0.000 0.432 117 S N -1.954 113.776 115.700 0.050 0.000 2.399 117 S HA -0.145 4.301 4.470 -0.040 0.000 0.231 117 S C 1.910 176.504 174.600 -0.011 0.000 1.022 117 S CA 1.311 59.543 58.200 0.053 0.000 0.983 117 S CB -1.190 62.068 63.200 0.096 0.000 0.803 117 S HN 0.285 nan 8.310 nan 0.000 0.480 118 V N 2.262 122.158 119.914 -0.029 0.000 2.323 118 V HA -0.048 4.048 4.120 -0.040 0.000 0.244 118 V C 2.558 178.509 176.094 -0.239 0.000 1.041 118 V CA 1.566 63.800 62.300 -0.111 0.000 1.025 118 V CB -0.852 30.944 31.823 -0.045 0.000 0.656 118 V HN 0.466 nan 8.190 nan 0.000 0.451 119 L N -0.400 120.720 121.223 -0.171 0.000 2.127 119 L HA -0.180 4.136 4.340 -0.040 0.000 0.211 119 L C 2.691 179.465 176.870 -0.159 0.000 1.089 119 L CA 1.419 56.142 54.840 -0.196 0.000 0.757 119 L CB -0.708 41.324 42.059 -0.045 0.000 0.899 119 L HN 0.301 nan 8.230 nan 0.000 0.434 120 K N -0.107 120.235 120.400 -0.096 0.000 2.057 120 K HA -0.147 4.149 4.320 -0.040 0.000 0.206 120 K C 2.089 178.620 176.600 -0.116 0.000 1.050 120 K CA 1.042 57.282 56.287 -0.078 0.000 0.935 120 K CB -0.184 32.293 32.500 -0.038 0.000 0.715 120 K HN 0.414 nan 8.250 nan 0.000 0.439 121 Q N 0.525 120.236 119.800 -0.148 0.000 2.167 121 Q HA -0.069 4.247 4.340 -0.040 0.000 0.202 121 Q C 2.249 178.106 176.000 -0.238 0.000 0.970 121 Q CA 0.822 56.524 55.803 -0.168 0.000 0.855 121 Q CB -0.195 28.448 28.738 -0.159 0.000 0.911 121 Q HN 0.097 nan 8.270 nan 0.000 0.438 122 V N -0.146 119.549 119.914 -0.365 0.000 2.427 122 V HA -0.060 4.036 4.120 -0.040 0.000 0.248 122 V C 1.182 177.149 176.094 -0.213 0.000 1.051 122 V CA 1.406 63.450 62.300 -0.427 0.000 1.048 122 V CB -0.832 30.567 31.823 -0.706 0.000 0.666 122 V HN 0.567 nan 8.190 nan 0.000 0.456 123 G N -1.116 107.588 108.800 -0.160 0.000 2.629 123 G HA2 -0.190 3.746 3.960 -0.040 0.000 0.686 123 G HA3 -0.190 3.746 3.960 -0.040 0.000 0.686 123 G C 0.005 174.873 174.900 -0.054 0.000 1.232 123 G CA 0.191 45.239 45.100 -0.087 0.000 0.803 123 G HN 0.140 nan 8.290 nan 0.000 0.638 124 Q N -0.234 119.550 119.800 -0.026 0.000 2.135 124 Q HA -0.161 4.155 4.340 -0.040 0.000 0.204 124 Q C 2.601 178.607 176.000 0.010 0.000 0.981 124 Q CA 2.572 58.375 55.803 -0.001 0.000 0.856 124 Q CB -0.089 28.651 28.738 0.004 0.000 0.902 124 Q HN 0.833 nan 8.270 nan 0.000 0.425 125 E N -0.937 119.266 120.200 0.005 0.000 2.150 125 E HA -0.152 4.174 4.350 -0.040 0.000 0.193 125 E C 1.041 177.659 176.600 0.030 0.000 0.985 125 E CA 1.103 57.514 56.400 0.018 0.000 0.814 125 E CB -0.002 29.706 29.700 0.014 0.000 0.752 125 E HN 0.278 nan 8.360 nan 0.000 0.466 126 N N 0.842 119.557 118.700 0.026 0.000 2.197 126 N HA 0.008 4.724 4.740 -0.040 0.000 0.201 126 N C 0.120 175.676 175.510 0.077 0.000 1.148 126 N CA 0.193 53.278 53.050 0.058 0.000 0.883 126 N CB 0.512 39.041 38.487 0.069 0.000 1.012 126 N HN 0.318 nan 8.380 nan 0.000 0.507 130 W N 1.943 123.185 121.300 -0.096 0.000 2.333 130 W HA -0.094 4.542 4.660 -0.041 0.000 0.316 130 W C 1.568 177.968 176.519 -0.198 0.000 1.215 130 W CA 2.796 60.070 57.345 -0.119 0.000 1.278 130 W CB -0.517 28.882 29.460 -0.103 0.000 1.154 130 W HN 0.356 nan 8.180 nan 0.000 0.486 131 A N 0.801 123.630 122.820 0.015 0.000 1.902 131 A HA -0.274 4.022 4.320 -0.040 0.000 0.217 131 A C 1.968 179.338 177.584 -0.355 0.000 1.181 131 A CA 2.051 53.873 52.037 -0.358 0.000 0.623 131 A CB -1.038 17.288 19.000 -1.123 0.000 0.818 131 A HN 0.556 nan 8.150 nan 0.000 0.443 132 Q N -0.835 118.830 119.800 -0.224 0.000 2.084 132 Q HA -0.220 4.096 4.340 -0.040 0.000 0.202 132 Q C 2.187 178.099 176.000 -0.147 0.000 0.978 132 Q CA 1.750 57.476 55.803 -0.129 0.000 0.844 132 Q CB -0.180 28.540 28.738 -0.031 0.000 0.898 132 Q HN 0.560 nan 8.270 nan 0.000 0.426 133 K N 0.700 120.997 120.400 -0.172 0.000 2.026 133 K HA -0.121 4.175 4.320 -0.040 0.000 0.208 133 K C 1.803 178.253 176.600 -0.251 0.000 1.048 133 K CA 1.262 57.430 56.287 -0.199 0.000 0.929 133 K CB -0.506 31.849 32.500 -0.242 0.000 0.713 133 K HN 0.026 nan 8.250 nan 0.000 0.439 134 V N 0.960 120.674 119.914 -0.334 0.000 2.343 134 V HA -0.212 3.884 4.120 -0.040 0.000 0.247 134 V C 2.313 178.253 176.094 -0.257 0.000 1.051 134 V CA 1.953 64.071 62.300 -0.303 0.000 1.036 134 V CB -0.369 31.272 31.823 -0.303 0.000 0.654 134 V HN 0.289 nan 8.190 nan 0.000 0.451 135 I N 0.666 121.053 120.570 -0.304 0.000 2.286 135 I HA -0.187 3.959 4.170 -0.040 0.000 0.245 135 I C 2.738 178.576 176.117 -0.465 0.000 1.104 135 I CA 1.839 62.860 61.300 -0.465 0.000 1.397 135 I CB -0.662 37.043 38.000 -0.493 0.000 1.072 135 I HN 0.496 nan 8.210 nan 0.000 0.417 136 T N -2.447 111.967 114.554 -0.233 0.000 2.821 136 T HA -0.180 4.146 4.350 -0.040 0.000 0.267 136 T C 2.038 176.732 174.700 -0.011 0.000 1.046 136 T CA 1.534 63.609 62.100 -0.042 0.000 1.139 136 T CB -0.495 68.414 68.868 0.068 0.000 0.871 136 T HN 0.245 nan 8.240 nan 0.000 0.454 137 S N 1.273 116.930 115.700 -0.071 0.000 2.356 137 S HA 0.043 4.489 4.470 -0.040 0.000 0.223 137 S C 2.398 176.983 174.600 -0.025 0.000 1.032 137 S CA 1.534 59.707 58.200 -0.044 0.000 1.005 137 S CB -1.244 61.902 63.200 -0.090 0.000 0.867 137 S HN 0.736 nan 8.310 nan 0.000 0.449 138 G N 0.181 108.946 108.800 -0.060 0.000 2.418 138 G HA2 -0.108 3.829 3.960 -0.040 0.000 0.217 138 G HA3 -0.108 3.829 3.960 -0.040 0.000 0.217 138 G C 1.160 176.131 174.900 0.119 0.000 1.158 138 G CA 0.660 45.764 45.100 0.007 0.000 0.771 138 G HN 0.526 nan 8.290 nan 0.000 0.545 139 F N 1.385 121.184 119.950 -0.252 0.000 2.259 139 F HA 0.053 4.556 4.527 -0.040 0.000 0.298 139 F C 2.397 177.981 175.800 -0.360 0.000 1.088 139 F CA 0.195 57.901 58.000 -0.490 0.000 1.358 139 F CB -0.997 37.374 39.000 -1.048 0.000 1.040 139 F HN 0.219 nan 8.300 nan 0.000 0.505 140 N N 0.060 118.814 118.700 0.091 0.000 2.069 140 N HA -0.203 4.513 4.740 -0.040 0.000 0.191 140 N C 2.008 177.586 175.510 0.112 0.000 1.031 140 N CA 1.192 54.373 53.050 0.219 0.000 0.852 140 N CB -0.210 38.380 38.487 0.172 0.000 1.018 140 N HN 0.218 nan 8.380 nan 0.000 0.423 141 A N 1.137 123.994 122.820 0.062 0.000 1.872 141 A HA -0.075 4.221 4.320 -0.040 0.000 0.214 141 A C 2.128 179.723 177.584 0.019 0.000 1.187 141 A CA 0.827 52.886 52.037 0.037 0.000 0.614 141 A CB -0.703 18.311 19.000 0.025 0.000 0.826 141 A HN 0.232 nan 8.150 nan 0.000 0.442 142 L N 0.122 121.347 121.223 0.003 0.000 2.042 142 L HA -0.157 4.159 4.340 -0.040 0.000 0.210 142 L C 2.244 179.082 176.870 -0.055 0.000 1.076 142 L CA 2.830 57.646 54.840 -0.040 0.000 0.749 142 L CB -0.711 41.297 42.059 -0.086 0.000 0.893 142 L HN 0.507 nan 8.230 nan 0.000 0.432 143 E N -0.193 119.980 120.200 -0.045 0.000 2.110 143 E HA -0.230 4.096 4.350 -0.040 0.000 0.193 143 E C 2.127 178.744 176.600 0.029 0.000 0.988 143 E CA 1.635 58.042 56.400 0.011 0.000 0.804 143 E CB -0.096 29.701 29.700 0.162 0.000 0.745 143 E HN 0.512 nan 8.360 nan 0.000 0.458 144 K N -0.107 120.316 120.400 0.038 0.000 2.026 144 K HA -0.094 4.202 4.320 -0.040 0.000 0.208 144 K C 2.286 178.891 176.600 0.009 0.000 1.048 144 K CA 1.569 57.872 56.287 0.027 0.000 0.929 144 K CB -0.275 32.243 32.500 0.031 0.000 0.713 144 K HN 0.204 nan 8.250 nan 0.000 0.439 145 I N 1.474 122.046 120.570 0.003 0.000 2.208 145 I HA -0.301 3.845 4.170 -0.040 0.000 0.245 145 I C 2.166 178.278 176.117 -0.008 0.000 1.097 145 I CA 1.280 62.578 61.300 -0.003 0.000 1.363 145 I CB -0.284 37.713 38.000 -0.005 0.000 1.051 145 I HN 0.124 nan 8.210 nan 0.000 0.413 146 L N 0.110 121.323 121.223 -0.016 0.000 2.265 146 L HA -0.214 4.102 4.340 -0.040 0.000 0.215 146 L C 2.596 179.458 176.870 -0.014 0.000 1.117 146 L CA 0.725 55.554 54.840 -0.019 0.000 0.782 146 L CB -0.637 41.403 42.059 -0.032 0.000 0.914 146 L HN 0.347 nan 8.230 nan 0.000 0.441 147 Q N -0.450 119.344 119.800 -0.010 0.000 2.181 147 Q HA -0.155 4.161 4.340 -0.040 0.000 0.205 147 Q C 2.298 178.291 176.000 -0.012 0.000 0.980 147 Q CA 1.577 57.373 55.803 -0.012 0.000 0.862 147 Q CB -0.343 28.391 28.738 -0.006 0.000 0.905 147 Q HN 0.449 nan 8.270 nan 0.000 0.429 148 S N -0.243 115.452 115.700 -0.008 0.000 2.470 148 S HA -0.021 4.425 4.470 -0.040 0.000 0.222 148 S C 1.946 176.543 174.600 -0.006 0.000 1.024 148 S CA 1.029 59.225 58.200 -0.007 0.000 0.931 148 S CB 0.226 63.423 63.200 -0.004 0.000 0.791 148 S HN 0.650 nan 8.310 nan 0.000 0.513 149 T N -0.152 114.399 114.554 -0.005 0.000 3.034 149 T HA 0.464 4.790 4.350 -0.040 0.000 0.248 149 T C 0.732 175.434 174.700 0.002 0.000 1.040 149 T CA 0.303 62.403 62.100 -0.000 0.000 1.107 149 T CB -0.138 68.731 68.868 0.002 0.000 0.932 149 T HN 0.227 nan 8.240 nan 0.000 0.474 150 A N 0.964 123.782 122.820 -0.003 0.000 2.401 150 A HA 0.732 5.028 4.320 -0.040 0.000 0.259 150 A C 1.034 178.609 177.584 -0.014 0.000 1.103 150 A CA -0.126 51.910 52.037 -0.000 0.000 0.789 150 A CB 0.367 19.363 19.000 -0.007 0.000 1.035 150 A HN 0.526 nan 8.150 nan 0.000 0.491 151 G N 0.505 109.297 108.800 -0.013 0.000 3.374 151 G HA2 0.189 4.125 3.960 -0.040 0.000 0.200 151 G HA3 0.189 4.125 3.960 -0.040 0.000 0.200 151 G C 1.114 175.955 174.900 -0.099 0.000 1.801 151 G CA 0.428 45.501 45.100 -0.045 0.000 0.842 151 G HN 0.735 nan 8.290 nan 0.000 0.688 152 K N -1.207 119.080 120.400 -0.190 0.000 2.211 152 K HA 0.061 4.357 4.320 -0.040 0.000 0.203 152 K C -0.045 176.219 176.600 -0.560 0.000 1.050 152 K CA 0.820 56.852 56.287 -0.425 0.000 0.945 152 K CB -0.144 31.976 32.500 -0.633 0.000 0.732 152 K HN 0.478 nan 8.250 nan 0.000 0.451 153 Y N -2.463 117.836 120.300 -0.000 0.000 2.833 153 Y HA 0.147 4.676 4.550 -0.035 0.000 0.319 153 Y C 1.503 177.391 175.900 -0.020 0.000 1.254 153 Y CA -1.589 56.500 58.100 -0.018 0.000 1.138 153 Y CB 0.632 39.082 38.460 -0.018 0.000 1.352 153 Y HN -0.231 nan 8.280 nan 0.000 0.546 154 C N 0.153 119.548 119.300 0.157 0.000 2.413 154 C HA -0.008 4.428 4.460 -0.040 0.000 0.277 154 C C 0.595 175.613 174.990 0.048 0.000 1.265 154 C CA 0.485 59.538 59.018 0.059 0.000 1.752 154 C CB -0.699 27.055 27.740 0.023 0.000 1.998 154 C HN 0.338 nan 8.230 nan 0.000 0.489 155 V N 0.152 120.107 119.914 0.069 0.000 2.398 155 V HA 0.628 4.724 4.120 -0.040 0.000 0.282 155 V C 0.662 176.795 176.094 0.066 0.000 1.014 155 V CA 0.440 62.769 62.300 0.048 0.000 0.838 155 V CB 0.406 32.249 31.823 0.033 0.000 1.018 155 V HN 0.714 nan 8.190 nan 0.000 0.432 156 G N 4.757 113.586 108.800 0.049 0.000 2.566 156 G HA2 -0.233 3.703 3.960 -0.040 0.000 0.280 156 G HA3 -0.233 3.703 3.960 -0.040 0.000 0.280 156 G C 0.134 175.079 174.900 0.075 0.000 1.225 156 G CA 0.583 45.711 45.100 0.047 0.000 0.966 156 G HN 0.602 nan 8.290 nan 0.000 0.560 157 D N 1.597 122.050 120.400 0.089 0.000 2.431 157 D HA 0.339 4.955 4.640 -0.040 0.000 0.213 157 D C 0.481 176.946 176.300 0.276 0.000 1.130 157 D CA 0.496 54.557 54.000 0.101 0.000 0.834 157 D CB 0.698 41.518 40.800 0.033 0.000 0.985 157 D HN 0.472 nan 8.370 nan 0.000 0.504 158 E N -0.041 120.321 120.200 0.270 0.000 2.212 158 E HA 0.356 4.682 4.350 -0.040 0.000 0.268 158 E C -0.401 176.252 176.600 0.088 0.000 0.902 158 E CA -0.772 55.746 56.400 0.198 0.000 0.779 158 E CB 2.699 32.451 29.700 0.087 0.000 1.172 158 E HN -0.260 nan 8.360 nan 0.000 0.409 159 V N 2.675 122.470 119.914 -0.198 0.000 2.694 159 V HA 0.210 4.306 4.120 -0.040 0.000 0.306 159 V C 0.353 176.381 176.094 -0.110 0.000 1.054 159 V CA 0.483 62.575 62.300 -0.346 0.000 1.161 159 V CB 0.332 31.936 31.823 -0.364 0.000 0.916 159 V HN 0.842 nan 8.190 nan 0.000 0.490 163 D N 0.710 121.111 120.400 0.002 0.000 2.144 163 D HA -0.078 4.538 4.640 -0.040 0.000 0.200 163 D C 1.929 178.284 176.300 0.091 0.000 0.978 163 D CA 1.853 55.858 54.000 0.009 0.000 0.833 163 D CB -0.075 40.716 40.800 -0.014 0.000 0.961 163 D HN 0.253 nan 8.370 nan 0.000 0.470 164 V N 0.985 120.952 119.914 0.088 0.000 2.490 164 V HA -0.230 3.866 4.120 -0.040 0.000 0.250 164 V C 2.625 178.690 176.094 -0.048 0.000 1.061 164 V CA 1.154 63.464 62.300 0.017 0.000 1.064 164 V CB -0.423 31.345 31.823 -0.092 0.000 0.670 164 V HN 0.290 nan 8.190 nan 0.000 0.461 165 C N -0.862 118.419 119.300 -0.031 0.000 2.467 165 C HA 0.030 4.466 4.460 -0.040 0.000 0.279 165 C C 2.566 177.537 174.990 -0.031 0.000 1.347 165 C CA 0.357 59.357 59.018 -0.030 0.000 1.748 165 C CB -0.743 26.993 27.740 -0.006 0.000 1.977 165 C HN 0.586 nan 8.230 nan 0.000 0.501 166 L N 1.060 122.259 121.223 -0.040 0.000 1.994 166 L HA -0.101 4.215 4.340 -0.040 0.000 0.208 166 L C 2.547 179.368 176.870 -0.082 0.000 1.071 166 L CA 1.999 56.802 54.840 -0.062 0.000 0.745 166 L CB -0.763 41.237 42.059 -0.098 0.000 0.892 166 L HN 0.174 nan 8.230 nan 0.000 0.431 167 V N 0.339 120.163 119.914 -0.149 0.000 2.287 167 V HA -0.206 3.890 4.120 -0.040 0.000 0.248 167 V C -0.134 175.791 176.094 -0.282 0.000 1.053 167 V CA 2.405 64.558 62.300 -0.245 0.000 1.027 167 V CB -1.748 29.871 31.823 -0.341 0.000 0.646 167 V HN 0.387 nan 8.190 nan 0.000 0.447 168 P HA -0.157 nan 4.420 nan 0.000 0.218 168 P C 1.631 178.985 177.300 0.092 0.000 1.149 168 P CA 1.151 64.185 63.100 -0.109 0.000 0.817 168 P CB 0.031 31.694 31.700 -0.063 0.000 0.785 169 Q N -0.247 119.605 119.800 0.087 0.000 2.172 169 Q HA -0.069 4.247 4.340 -0.040 0.000 0.200 169 Q C 1.858 178.030 176.000 0.285 0.000 0.964 169 Q CA 1.296 57.209 55.803 0.184 0.000 0.855 169 Q CB -1.221 27.648 28.738 0.219 0.000 0.918 169 Q HN -0.005 nan 8.270 nan 0.000 0.444 170 V N 0.556 120.631 119.914 0.269 0.000 2.427 170 V HA -0.226 3.870 4.120 -0.040 0.000 0.248 170 V C 2.233 178.466 176.094 0.231 0.000 1.051 170 V CA 1.655 64.136 62.300 0.301 0.000 1.048 170 V CB -1.177 30.731 31.823 0.142 0.000 0.666 170 V HN 0.480 nan 8.190 nan 0.000 0.456 171 A N 0.407 123.349 122.820 0.204 0.000 1.933 171 A HA -0.234 4.062 4.320 -0.040 0.000 0.218 171 A C 2.039 179.715 177.584 0.153 0.000 1.175 171 A CA 2.130 54.297 52.037 0.218 0.000 0.628 171 A CB -0.683 18.530 19.000 0.356 0.000 0.814 171 A HN 0.584 nan 8.150 nan 0.000 0.444 172 N N 0.536 119.333 118.700 0.161 0.000 2.120 172 N HA -0.085 4.632 4.740 -0.040 0.000 0.188 172 N C 1.851 177.479 175.510 0.197 0.000 1.024 172 N CA 1.609 54.739 53.050 0.135 0.000 0.852 172 N CB -0.595 38.022 38.487 0.216 0.000 1.003 172 N HN 0.454 nan 8.380 nan 0.000 0.424 173 A N 1.115 124.055 122.820 0.200 0.000 1.917 173 A HA -0.200 4.096 4.320 -0.040 0.000 0.219 173 A C 2.064 179.759 177.584 0.184 0.000 1.182 173 A CA 1.680 53.822 52.037 0.175 0.000 0.633 173 A CB -0.586 18.510 19.000 0.160 0.000 0.819 173 A HN 0.388 nan 8.150 nan 0.000 0.448 174 E N -1.070 119.225 120.200 0.158 0.000 2.072 174 E HA -0.186 4.141 4.350 -0.040 0.000 0.191 174 E C 2.303 178.940 176.600 0.062 0.000 0.985 174 E CA 1.118 57.591 56.400 0.121 0.000 0.801 174 E CB -0.156 29.617 29.700 0.122 0.000 0.750 174 E HN 0.618 nan 8.360 nan 0.000 0.452 175 R N 0.193 120.684 120.500 -0.015 0.000 2.096 175 R HA -0.095 4.221 4.340 -0.040 0.000 0.235 175 R C 1.348 177.523 176.300 -0.209 0.000 1.127 175 R CA 1.124 57.127 56.100 -0.162 0.000 0.968 175 R CB -0.083 30.026 30.300 -0.319 0.000 0.861 175 R HN 0.135 nan 8.270 nan 0.000 0.440 176 F N 1.058 121.037 119.950 0.049 0.000 2.731 176 F HA 0.203 4.706 4.527 -0.041 0.000 0.304 176 F C 0.277 176.102 175.800 0.043 0.000 1.133 176 F CA 0.028 58.053 58.000 0.041 0.000 1.380 176 F CB 0.354 39.370 39.000 0.027 0.000 1.079 176 F HN -0.076 nan 8.300 nan 0.000 0.550 177 K N -0.123 120.381 120.400 0.174 0.000 3.117 177 K HA -0.159 4.137 4.320 -0.040 0.000 0.269 177 K C -0.543 176.138 176.600 0.135 0.000 1.098 177 K CA -0.054 56.312 56.287 0.132 0.000 0.785 177 K CB -2.175 30.392 32.500 0.111 0.000 1.242 177 K HN 0.061 nan 8.250 nan 0.000 0.491 178 V N 1.464 121.471 119.914 0.154 0.000 2.530 178 V HA 0.031 4.127 4.120 -0.040 0.000 0.282 178 V C 0.728 176.921 176.094 0.164 0.000 1.048 178 V CA -0.403 61.986 62.300 0.147 0.000 0.997 178 V CB 1.331 33.233 31.823 0.131 0.000 0.987 178 V HN 0.185 nan 8.190 nan 0.000 0.477 179 D N 4.092 124.577 120.400 0.142 0.000 2.363 179 D HA 0.095 4.711 4.640 -0.040 0.000 0.263 179 D C 0.697 177.101 176.300 0.173 0.000 1.258 179 D CA 0.265 54.335 54.000 0.116 0.000 0.907 179 D CB 0.794 41.627 40.800 0.056 0.000 1.107 179 D HN 0.465 nan 8.370 nan 0.000 0.495 180 L N 2.955 124.293 121.223 0.192 0.000 2.592 180 L HA -0.010 4.306 4.340 -0.040 0.000 0.227 180 L C 2.279 179.200 176.870 0.086 0.000 1.127 180 L CA 0.121 55.135 54.840 0.290 0.000 0.884 180 L CB -0.261 41.977 42.059 0.298 0.000 1.065 180 L HN 0.405 nan 8.230 nan 0.000 0.457 181 S N 0.846 116.540 115.700 -0.009 0.000 2.383 181 S HA -0.066 4.380 4.470 -0.040 0.000 0.229 181 S C -0.347 174.158 174.600 -0.159 0.000 1.030 181 S CA 0.790 58.958 58.200 -0.054 0.000 1.002 181 S CB -1.510 61.666 63.200 -0.039 0.000 0.829 181 S HN 0.306 nan 8.310 nan 0.000 0.467 182 P HA 0.122 nan 4.420 nan 0.000 0.245 182 P C -0.659 176.345 177.300 -0.493 0.000 1.212 182 P CA 0.432 63.250 63.100 -0.469 0.000 0.774 182 P CB -0.578 30.763 31.700 -0.598 0.000 0.999 183 Y N 0.554 120.877 120.300 0.039 0.000 2.638 183 Y HA 0.304 4.830 4.550 -0.039 0.000 0.367 183 Y C -1.338 174.558 175.900 -0.006 0.000 1.001 183 Y CA -2.478 55.628 58.100 0.009 0.000 1.133 183 Y CB 0.771 39.235 38.460 0.007 0.000 1.199 183 Y HN -0.019 nan 8.280 nan 0.000 0.642 184 P HA -0.113 nan 4.420 nan 0.000 0.219 184 P C 1.215 178.553 177.300 0.065 0.000 1.150 184 P CA 1.425 64.559 63.100 0.057 0.000 0.814 184 P CB 0.385 32.095 31.700 0.016 0.000 0.787 185 T N 0.189 114.770 114.554 0.045 0.000 2.809 185 T HA 0.019 4.345 4.350 -0.040 0.000 0.260 185 T C 1.973 176.684 174.700 0.018 0.000 1.039 185 T CA 0.739 62.854 62.100 0.025 0.000 1.141 185 T CB -0.723 68.142 68.868 -0.005 0.000 0.869 185 T HN 0.024 nan 8.240 nan 0.000 0.437 186 I N 1.334 121.887 120.570 -0.028 0.000 2.163 186 I HA -0.221 3.925 4.170 -0.040 0.000 0.243 186 I C 2.681 178.764 176.117 -0.055 0.000 1.085 186 I CA 1.084 62.307 61.300 -0.128 0.000 1.347 186 I CB -0.332 37.469 38.000 -0.333 0.000 1.044 186 I HN 0.192 nan 8.210 nan 0.000 0.408 187 S N -0.737 114.977 115.700 0.024 0.000 2.356 187 S HA -0.261 4.185 4.470 -0.040 0.000 0.223 187 S C 2.027 176.649 174.600 0.038 0.000 1.032 187 S CA 1.235 59.464 58.200 0.047 0.000 1.005 187 S CB -0.565 62.686 63.200 0.085 0.000 0.867 187 S HN 0.499 nan 8.310 nan 0.000 0.449 188 H N 1.146 120.202 119.070 -0.023 0.000 2.321 188 H HA 0.008 4.540 4.556 -0.040 0.000 0.300 188 H C 2.084 177.384 175.328 -0.047 0.000 1.087 188 H CA 1.634 57.662 56.048 -0.033 0.000 1.319 188 H CB -0.288 29.451 29.762 -0.038 0.000 1.379 188 H HN 0.345 nan 8.280 nan 0.000 0.501 189 I N 0.895 121.490 120.570 0.041 0.000 2.226 189 I HA -0.284 3.862 4.170 -0.040 0.000 0.245 189 I C 2.741 178.802 176.117 -0.093 0.000 1.100 189 I CA 1.129 62.424 61.300 -0.009 0.000 1.374 189 I CB -0.474 37.539 38.000 0.022 0.000 1.057 189 I HN 0.390 nan 8.210 nan 0.000 0.413 190 N N 1.297 119.935 118.700 -0.103 0.000 2.069 190 N HA -0.233 4.483 4.740 -0.040 0.000 0.191 190 N C 1.827 177.253 175.510 -0.141 0.000 1.031 190 N CA 1.391 54.362 53.050 -0.133 0.000 0.852 190 N CB 0.125 38.567 38.487 -0.075 0.000 1.018 190 N HN 0.195 nan 8.380 nan 0.000 0.423 191 K N 1.191 121.516 120.400 -0.126 0.000 2.057 191 K HA -0.076 4.220 4.320 -0.040 0.000 0.207 191 K C 1.912 178.420 176.600 -0.153 0.000 1.049 191 K CA 0.882 57.093 56.287 -0.127 0.000 0.931 191 K CB -0.423 31.991 32.500 -0.144 0.000 0.714 191 K HN 0.403 nan 8.250 nan 0.000 0.440 192 E N 0.805 120.884 120.200 -0.202 0.000 2.077 192 E HA -0.134 4.192 4.350 -0.040 0.000 0.193 192 E C 2.238 178.797 176.600 -0.068 0.000 0.989 192 E CA 0.865 57.189 56.400 -0.127 0.000 0.800 192 E CB -0.141 29.484 29.700 -0.124 0.000 0.746 192 E HN 0.259 nan 8.360 nan 0.000 0.452 193 L N 0.481 121.586 121.223 -0.196 0.000 2.109 193 L HA -0.133 4.183 4.340 -0.040 0.000 0.207 193 L C 2.539 179.102 176.870 -0.512 0.000 1.086 193 L CA 0.601 55.108 54.840 -0.556 0.000 0.760 193 L CB -0.317 41.110 42.059 -1.054 0.000 0.910 193 L HN 0.087 nan 8.230 nan 0.000 0.437 194 L N -0.200 120.859 121.223 -0.273 0.000 2.353 194 L HA -0.143 4.173 4.340 -0.040 0.000 0.220 194 L C 2.548 179.450 176.870 0.053 0.000 1.133 194 L CA 0.664 55.492 54.840 -0.020 0.000 0.798 194 L CB -0.517 41.573 42.059 0.050 0.000 0.922 194 L HN 0.240 nan 8.230 nan 0.000 0.445 195 A N -0.421 122.403 122.820 0.006 0.000 2.206 195 A HA 0.134 4.430 4.320 -0.040 0.000 0.211 195 A C 0.983 178.616 177.584 0.082 0.000 1.158 195 A CA 0.205 52.266 52.037 0.040 0.000 0.761 195 A CB -0.296 18.713 19.000 0.014 0.000 0.801 195 A HN 0.264 nan 8.150 nan 0.000 0.473 196 L N -0.554 120.741 121.223 0.121 0.000 2.312 196 L HA 0.257 4.573 4.340 -0.040 0.000 0.281 196 L C 1.449 178.457 176.870 0.230 0.000 1.070 196 L CA -0.527 54.423 54.840 0.184 0.000 0.805 196 L CB 1.184 43.394 42.059 0.252 0.000 1.174 196 L HN 0.309 nan 8.230 nan 0.000 0.434 197 E N 2.121 122.419 120.200 0.163 0.000 2.130 197 E HA -0.203 4.124 4.350 -0.040 0.000 0.196 197 E C 1.679 178.374 176.600 0.159 0.000 0.998 197 E CA 1.895 58.379 56.400 0.141 0.000 0.806 197 E CB -0.005 29.750 29.700 0.093 0.000 0.738 197 E HN 0.577 nan 8.360 nan 0.000 0.459 198 V N -1.684 118.315 119.914 0.142 0.000 2.759 198 V HA -0.119 3.977 4.120 -0.040 0.000 0.256 198 V C 1.814 177.904 176.094 -0.007 0.000 1.080 198 V CA 1.537 63.858 62.300 0.036 0.000 1.101 198 V CB -0.871 30.904 31.823 -0.081 0.000 0.698 198 V HN 0.167 nan 8.190 nan 0.000 0.477 199 F N 0.491 120.527 119.950 0.143 0.000 2.743 199 F HA 0.223 4.730 4.527 -0.034 0.000 0.297 199 F C 2.481 178.527 175.800 0.411 0.000 1.131 199 F CA 0.904 59.054 58.000 0.249 0.000 1.426 199 F CB -0.108 38.968 39.000 0.126 0.000 1.116 199 F HN 0.175 nan 8.300 nan 0.000 0.583 200 Q N -0.254 119.794 119.800 0.414 0.000 2.287 200 Q HA -0.042 4.274 4.340 -0.040 0.000 0.201 200 Q C 2.493 178.629 176.000 0.227 0.000 0.946 200 Q CA 1.244 57.233 55.803 0.311 0.000 0.868 200 Q CB -0.294 28.555 28.738 0.186 0.000 0.967 200 Q HN 0.368 nan 8.270 nan 0.000 0.516 201 V N -0.429 119.588 119.914 0.172 0.000 2.594 201 V HA -0.168 3.928 4.120 -0.040 0.000 0.253 201 V C 1.872 178.040 176.094 0.124 0.000 1.069 201 V CA 1.889 64.257 62.300 0.114 0.000 1.082 201 V CB -0.747 31.127 31.823 0.086 0.000 0.680 201 V HN 0.337 nan 8.190 nan 0.000 0.469 202 S N -1.696 114.124 115.700 0.201 0.000 2.556 202 S HA 0.109 4.555 4.470 -0.040 0.000 0.216 202 S C 0.962 175.550 174.600 -0.020 0.000 0.970 202 S CA -0.330 57.991 58.200 0.203 0.000 0.912 202 S CB -0.796 62.618 63.200 0.356 0.000 0.790 202 S HN 0.789 nan 8.310 nan 0.000 0.504 203 H N 3.107 122.102 119.070 -0.126 0.000 2.815 203 H HA 0.156 4.688 4.556 -0.041 0.000 0.350 203 H C -1.868 173.089 175.328 -0.619 0.000 1.080 203 H CA -0.966 54.767 56.048 -0.525 0.000 1.433 203 H CB 1.154 30.819 29.762 -0.161 0.000 1.432 203 H HN -0.011 nan 8.280 nan 0.000 0.592 204 P HA -0.154 nan 4.420 nan 0.000 0.217 204 P C 0.961 178.271 177.300 0.017 0.000 1.148 204 P CA 1.726 64.578 63.100 -0.413 0.000 0.834 204 P CB 0.121 31.502 31.700 -0.532 0.000 0.783 205 R N -1.177 119.447 120.500 0.207 0.000 2.313 205 R HA 0.122 4.438 4.340 -0.040 0.000 0.199 205 R C 1.038 177.323 176.300 -0.025 0.000 0.958 205 R CA 0.367 56.510 56.100 0.070 0.000 1.047 205 R CB 0.018 30.338 30.300 0.033 0.000 0.955 205 R HN 0.198 nan 8.270 nan 0.000 0.481 206 R N 0.378 120.868 120.500 -0.016 0.000 2.748 206 R HA 0.176 4.492 4.340 -0.040 0.000 0.395 206 R C -0.343 175.927 176.300 -0.050 0.000 1.128 206 R CA -0.188 55.887 56.100 -0.041 0.000 1.042 206 R CB 0.724 31.012 30.300 -0.020 0.000 1.392 206 R HN -0.021 nan 8.270 nan 0.000 0.582 207 Q N 0.571 120.332 119.800 -0.065 0.000 2.204 207 Q HA 0.277 4.593 4.340 -0.040 0.000 0.254 207 Q C -1.610 174.344 176.000 -0.075 0.000 0.981 207 Q CA -2.234 53.537 55.803 -0.054 0.000 0.897 207 Q CB 1.295 30.024 28.738 -0.015 0.000 1.273 207 Q HN -0.069 nan 8.270 nan 0.000 0.464 208 P HA -0.172 nan 4.420 nan 0.000 0.216 208 P C 0.375 177.627 177.300 -0.080 0.000 1.150 208 P CA 1.542 64.605 63.100 -0.063 0.000 0.837 208 P CB 0.268 31.941 31.700 -0.044 0.000 0.786 209 D N -1.650 118.706 120.400 -0.073 0.000 2.342 209 D HA 0.004 4.620 4.640 -0.040 0.000 0.221 209 D C -0.120 175.955 176.300 -0.375 0.000 1.101 209 D CA -0.014 53.922 54.000 -0.106 0.000 0.837 209 D CB -1.012 39.815 40.800 0.046 0.000 0.938 209 D HN -0.022 nan 8.370 nan 0.000 0.508 210 T N 3.310 117.601 114.554 -0.439 0.000 2.867 210 T HA 0.182 4.508 4.350 -0.040 0.000 0.297 210 T C -2.349 171.996 174.700 -0.592 0.000 0.989 210 T CA -0.655 60.983 62.100 -0.771 0.000 1.159 210 T CB 0.976 69.602 68.868 -0.404 0.000 0.928 210 T HN 0.097 nan 8.240 nan 0.000 0.538 211 P HA 0.171 nan 4.420 nan 0.000 0.268 211 P C 0.563 177.718 177.300 -0.241 0.000 1.205 211 P CA -0.233 62.650 63.100 -0.361 0.000 0.771 211 P CB 0.431 31.951 31.700 -0.300 0.000 0.858 212 A N 4.244 126.969 122.820 -0.157 0.000 1.917 212 A HA -0.242 4.054 4.320 -0.040 0.000 0.219 212 A C 1.846 179.371 177.584 -0.098 0.000 1.182 212 A CA 1.802 53.771 52.037 -0.115 0.000 0.633 212 A CB -1.037 17.914 19.000 -0.082 0.000 0.819 212 A HN 0.692 nan 8.150 nan 0.000 0.448 213 E N 0.439 120.587 120.200 -0.087 0.000 2.265 213 E HA -0.142 4.184 4.350 -0.040 0.000 0.196 213 E C 1.433 177.996 176.600 -0.061 0.000 0.996 213 E CA 1.196 57.559 56.400 -0.061 0.000 0.832 213 E CB -0.451 29.223 29.700 -0.043 0.000 0.756 213 E HN 0.667 nan 8.360 nan 0.000 0.491 214 L N 0.529 121.697 121.223 -0.092 0.000 2.607 214 L HA 0.237 4.553 4.340 -0.040 0.000 0.228 214 L C 1.375 178.195 176.870 -0.082 0.000 1.123 214 L CA -0.276 54.519 54.840 -0.075 0.000 0.890 214 L CB 0.054 42.065 42.059 -0.080 0.000 1.103 214 L HN -0.089 nan 8.230 nan 0.000 0.468 215 R N 0.000 120.442 120.500 -0.096 0.000 2.786 215 R HA 0.000 4.316 4.340 -0.040 0.000 0.208 215 R CA 0.000 56.047 56.100 -0.089 0.000 0.921 215 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535