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 3dw0_1_A DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc SSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPGDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGVNGQQ 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.724 177.584 0.233 0.000 1.274 30 A CA 0.000 52.264 52.037 0.377 0.000 0.836 30 A CB 0.000 19.210 19.000 0.350 0.000 0.831 31 E N 1.002 121.275 120.200 0.121 0.000 2.058 31 E HA -0.074 4.260 4.350 -0.027 0.000 0.194 31 E C -0.976 175.618 176.600 -0.010 0.000 0.997 31 E CA 2.337 58.777 56.400 0.067 0.000 0.801 31 E CB -0.644 29.081 29.700 0.042 0.000 0.746 31 E HN 0.551 nan 8.360 nan 0.000 0.450 32 P HA -0.176 nan 4.420 nan 0.000 0.216 32 P C 0.755 177.883 177.300 -0.286 0.000 1.153 32 P CA 1.270 64.237 63.100 -0.220 0.000 0.858 32 P CB -0.056 31.436 31.700 -0.346 0.000 0.789 33 F N -0.369 119.412 119.950 -0.281 0.000 2.186 33 F HA -0.092 4.420 4.527 -0.024 0.000 0.299 33 F C 2.479 178.041 175.800 -0.396 0.000 1.090 33 F CA 0.908 58.580 58.000 -0.545 0.000 1.307 33 F CB -0.896 37.297 39.000 -1.345 0.000 1.019 33 F HN -0.126 nan 8.300 nan 0.000 0.489 34 A N -0.012 122.797 122.820 -0.017 0.000 1.933 34 A HA -0.237 4.067 4.320 -0.027 0.000 0.218 34 A C 2.131 179.781 177.584 0.109 0.000 1.175 34 A CA 1.875 54.009 52.037 0.162 0.000 0.628 34 A CB -0.661 18.474 19.000 0.225 0.000 0.814 34 A HN 0.358 nan 8.150 nan 0.000 0.444 35 K N -0.929 119.499 120.400 0.047 0.000 2.057 35 K HA -0.076 4.228 4.320 -0.027 0.000 0.206 35 K C 1.829 178.461 176.600 0.053 0.000 1.050 35 K CA 1.151 57.461 56.287 0.039 0.000 0.935 35 K CB -0.267 32.233 32.500 0.001 0.000 0.715 35 K HN 0.274 nan 8.250 nan 0.000 0.439 36 L N 2.135 123.377 121.223 0.033 0.000 2.012 36 L HA -0.185 4.139 4.340 -0.027 0.000 0.210 36 L C 1.893 178.864 176.870 0.168 0.000 1.073 36 L CA 1.830 56.709 54.840 0.064 0.000 0.748 36 L CB -0.462 41.611 42.059 0.024 0.000 0.891 36 L HN 0.269 nan 8.230 nan 0.000 0.431 37 E N -1.266 119.056 120.200 0.202 0.000 2.058 37 E HA -0.336 3.998 4.350 -0.027 0.000 0.194 37 E C 2.132 178.876 176.600 0.241 0.000 0.997 37 E CA 1.521 58.103 56.400 0.303 0.000 0.801 37 E CB -0.130 29.754 29.700 0.307 0.000 0.746 37 E HN 0.498 nan 8.360 nan 0.000 0.450 38 Q N 0.993 120.891 119.800 0.164 0.000 2.061 38 Q HA -0.192 4.132 4.340 -0.027 0.000 0.204 38 Q C 1.533 177.593 176.000 0.099 0.000 0.984 38 Q CA 1.954 57.824 55.803 0.111 0.000 0.846 38 Q CB 0.048 28.837 28.738 0.085 0.000 0.902 38 Q HN 0.172 nan 8.270 nan 0.000 0.421 39 D N -0.781 119.689 120.400 0.117 0.000 2.149 39 D HA -0.114 4.510 4.640 -0.027 0.000 0.201 39 D C 1.436 177.827 176.300 0.152 0.000 0.972 39 D CA 0.689 54.752 54.000 0.104 0.000 0.835 39 D CB -0.306 40.547 40.800 0.087 0.000 0.966 39 D HN 0.297 nan 8.370 nan 0.000 0.476 40 F N 0.767 120.742 119.950 0.041 0.000 2.206 40 F HA 0.098 4.609 4.527 -0.028 0.000 0.298 40 F C 1.700 177.532 175.800 0.054 0.000 1.090 40 F CA 1.730 59.758 58.000 0.046 0.000 1.323 40 F CB -0.025 39.015 39.000 0.067 0.000 1.028 40 F HN 0.124 nan 8.300 nan 0.000 0.492 41 G N -0.248 108.460 108.800 -0.154 0.000 2.157 41 G HA2 -0.026 3.918 3.960 -0.027 0.000 0.239 41 G HA3 -0.026 3.918 3.960 -0.027 0.000 0.239 41 G C 0.473 175.177 174.900 -0.327 0.000 0.982 41 G CA 0.151 45.108 45.100 -0.238 0.000 0.650 41 G HN 1.003 nan 8.290 nan 0.000 0.527 42 G N -1.098 107.489 108.800 -0.355 0.000 3.021 42 G HA2 0.739 4.683 3.960 -0.027 0.000 0.290 42 G HA3 0.739 4.683 3.960 -0.027 0.000 0.290 42 G C -0.571 174.526 174.900 0.328 0.000 1.291 42 G CA 0.452 45.508 45.100 -0.073 0.000 0.834 42 G HN 0.890 nan 8.290 nan 0.000 0.564 43 S N -0.623 115.333 115.700 0.426 0.000 2.509 43 S HA 0.694 5.148 4.470 -0.027 0.000 0.297 43 S C -0.604 174.356 174.600 0.599 0.000 1.118 43 S CA -0.277 58.195 58.200 0.453 0.000 1.074 43 S CB 1.304 64.686 63.200 0.304 0.000 1.038 43 S HN 0.419 nan 8.310 nan 0.000 0.498 44 I N 1.575 122.463 120.570 0.530 0.000 2.509 44 I HA 0.605 4.759 4.170 -0.027 0.000 0.293 44 I C 0.313 176.636 176.117 0.344 0.000 1.020 44 I CA -0.592 60.917 61.300 0.349 0.000 1.088 44 I CB 2.182 40.309 38.000 0.213 0.000 1.267 44 I HN 0.733 nan 8.210 nan 0.000 0.430 45 G N 5.015 113.762 108.800 -0.089 0.000 2.590 45 G HA2 0.687 4.631 3.960 -0.027 0.000 0.310 45 G HA3 0.687 4.631 3.960 -0.027 0.000 0.310 45 G C -1.375 173.421 174.900 -0.172 0.000 1.347 45 G CA -0.388 44.612 45.100 -0.166 0.000 0.963 45 G HN 0.331 nan 8.290 nan 0.000 0.494 46 V N 1.924 121.788 119.914 -0.085 0.000 2.760 46 V HA 0.582 4.685 4.120 -0.027 0.000 0.309 46 V C -1.497 174.642 176.094 0.074 0.000 1.077 46 V CA -0.854 61.408 62.300 -0.063 0.000 0.910 46 V CB 1.924 33.589 31.823 -0.264 0.000 1.008 46 V HN 0.783 nan 8.190 nan 0.000 0.424 47 Y N 2.686 122.973 120.300 -0.022 0.000 2.396 47 Y HA 0.769 5.306 4.550 -0.021 0.000 0.332 47 Y C -0.290 175.624 175.900 0.024 0.000 1.034 47 Y CA -0.418 57.680 58.100 -0.002 0.000 1.057 47 Y CB 1.850 40.307 38.460 -0.006 0.000 1.220 47 Y HN 0.836 nan 8.280 nan 0.000 0.440 48 A N 7.290 129.877 122.820 -0.389 0.000 2.393 48 A HA 0.809 5.113 4.320 -0.027 0.000 0.306 48 A C -1.208 176.129 177.584 -0.412 0.000 1.050 48 A CA -0.878 51.008 52.037 -0.252 0.000 0.724 48 A CB 1.010 19.946 19.000 -0.106 0.000 1.248 48 A HN 0.810 nan 8.150 nan 0.000 0.424 49 M N 1.412 120.871 119.600 -0.234 0.000 2.326 49 M HA 0.576 5.040 4.480 -0.027 0.000 0.306 49 M C -1.357 174.873 176.300 -0.116 0.000 1.054 49 M CA -0.537 54.653 55.300 -0.184 0.000 0.922 49 M CB 1.985 34.533 32.600 -0.086 0.000 1.632 49 M HN 0.459 nan 8.290 nan 0.000 0.436 50 D N 3.079 123.418 120.400 -0.102 0.000 2.339 50 D HA 0.140 4.764 4.640 -0.027 0.000 0.241 50 D C 1.056 177.312 176.300 -0.074 0.000 1.183 50 D CA 0.080 54.027 54.000 -0.089 0.000 0.859 50 D CB 1.657 42.414 40.800 -0.072 0.000 1.067 50 D HN 0.861 nan 8.370 nan 0.000 0.484 51 T N 0.406 114.909 114.554 -0.085 0.000 3.035 51 T HA 0.014 4.347 4.350 -0.027 0.000 0.268 51 T C 1.738 176.411 174.700 -0.045 0.000 1.109 51 T CA 0.771 62.834 62.100 -0.062 0.000 1.119 51 T CB -0.007 68.817 68.868 -0.073 0.000 0.900 51 T HN 0.322 nan 8.240 nan 0.000 0.503 52 G N 1.890 110.659 108.800 -0.053 0.000 2.454 52 G HA2 -0.124 3.820 3.960 -0.027 0.000 0.214 52 G HA3 -0.124 3.820 3.960 -0.027 0.000 0.214 52 G C 1.920 176.803 174.900 -0.028 0.000 1.217 52 G CA 1.100 46.177 45.100 -0.038 0.000 0.799 52 G HN 0.699 nan 8.290 nan 0.000 0.538 53 S N -1.248 114.433 115.700 -0.031 0.000 2.483 53 S HA 0.379 4.833 4.470 -0.027 0.000 0.221 53 S C 1.893 176.482 174.600 -0.019 0.000 1.030 53 S CA 1.080 59.266 58.200 -0.023 0.000 0.925 53 S CB 0.302 63.488 63.200 -0.024 0.000 0.795 53 S HN 1.678 nan 8.310 nan 0.000 0.511 54 G N 1.228 110.013 108.800 -0.025 0.000 2.175 54 G HA2 -0.090 3.854 3.960 -0.027 0.000 0.244 54 G HA3 -0.090 3.854 3.960 -0.027 0.000 0.244 54 G C 0.294 175.180 174.900 -0.024 0.000 0.982 54 G CA -0.038 45.051 45.100 -0.017 0.000 0.641 54 G HN 1.296 nan 8.290 nan 0.000 0.527 55 A N 0.402 123.201 122.820 -0.034 0.000 2.498 55 A HA 0.658 4.962 4.320 -0.027 0.000 0.239 55 A C 0.905 178.441 177.584 -0.080 0.000 1.068 55 A CA 1.590 53.603 52.037 -0.040 0.000 0.766 55 A CB 0.215 19.195 19.000 -0.033 0.000 1.003 55 A HN 1.910 nan 8.150 nan 0.000 0.497 56 T N -1.034 113.466 114.554 -0.090 0.000 2.901 56 T HA 0.743 5.076 4.350 -0.027 0.000 0.293 56 T C -0.359 174.256 174.700 -0.142 0.000 1.084 56 T CA -0.654 61.325 62.100 -0.201 0.000 1.008 56 T CB 1.307 70.021 68.868 -0.256 0.000 1.170 56 T HN 0.720 nan 8.240 nan 0.000 0.509 60 Y N 2.443 122.650 120.300 -0.155 0.000 2.323 60 Y HA 0.453 4.987 4.550 -0.026 0.000 0.322 60 Y C 0.244 176.085 175.900 -0.098 0.000 1.133 60 Y CA -0.454 57.518 58.100 -0.214 0.000 1.093 60 Y CB 0.847 38.913 38.460 -0.657 0.000 1.203 60 Y HN 0.814 nan 8.280 nan 0.000 0.427 61 R N 2.879 123.176 120.500 -0.338 0.000 3.516 61 R HA -0.279 4.045 4.340 -0.027 0.000 0.271 61 R C 0.939 177.274 176.300 0.058 0.000 1.098 61 R CA 0.741 56.775 56.100 -0.110 0.000 0.732 61 R CB -1.573 28.741 30.300 0.024 0.000 1.152 61 R HN 0.686 nan 8.270 nan 0.000 0.455 62 A N 0.576 123.410 122.820 0.024 0.000 2.067 62 A HA -0.139 4.165 4.320 -0.027 0.000 0.219 62 A C 1.631 179.196 177.584 -0.032 0.000 1.158 62 A CA 1.217 53.275 52.037 0.035 0.000 0.661 62 A CB -0.005 19.063 19.000 0.113 0.000 0.801 62 A HN 0.543 nan 8.150 nan 0.000 0.452 63 E N -0.209 119.975 120.200 -0.027 0.000 2.498 63 E HA 0.077 4.411 4.350 -0.027 0.000 0.203 63 E C -0.350 176.236 176.600 -0.023 0.000 1.013 63 E CA -0.279 56.089 56.400 -0.053 0.000 0.927 63 E CB 0.359 30.013 29.700 -0.076 0.000 1.012 63 E HN 0.668 nan 8.360 nan 0.000 0.482 64 E N 1.459 121.680 120.200 0.035 0.000 2.373 64 E HA 0.183 4.517 4.350 -0.027 0.000 0.263 64 E C -0.036 176.576 176.600 0.021 0.000 1.073 64 E CA -0.065 56.329 56.400 -0.010 0.000 0.894 64 E CB 0.943 30.613 29.700 -0.051 0.000 1.008 64 E HN -0.035 nan 8.360 nan 0.000 0.420 65 R N 1.547 121.966 120.500 -0.135 0.000 2.357 65 R HA 0.356 4.680 4.340 -0.027 0.000 0.296 65 R C -0.842 175.299 176.300 -0.265 0.000 1.052 65 R CA -0.105 55.931 56.100 -0.108 0.000 0.988 65 R CB 0.486 30.710 30.300 -0.126 0.000 1.025 65 R HN 0.300 nan 8.270 nan 0.000 0.469 66 F N 2.573 122.485 119.950 -0.063 0.000 2.565 66 F HA 0.371 4.880 4.527 -0.030 0.000 0.313 66 F C -2.011 173.826 175.800 0.062 0.000 1.091 66 F CA -2.943 55.082 58.000 0.042 0.000 0.915 66 F CB 1.752 40.847 39.000 0.158 0.000 1.208 66 F HN 0.310 nan 8.300 nan 0.000 0.453 67 P HA 0.120 nan 4.420 nan 0.000 0.266 67 P C 0.678 178.183 177.300 0.342 0.000 1.195 67 P CA 0.248 63.473 63.100 0.208 0.000 0.768 67 P CB 0.697 32.499 31.700 0.170 0.000 0.838 68 L N 2.131 123.516 121.223 0.269 0.000 2.156 68 L HA -0.124 4.199 4.340 -0.027 0.000 0.208 68 L C 1.278 178.364 176.870 0.360 0.000 1.095 68 L CA 0.914 55.999 54.840 0.408 0.000 0.770 68 L CB -0.541 41.712 42.059 0.323 0.000 0.914 68 L HN 0.571 nan 8.230 nan 0.000 0.439 69 c N -1.578 117.177 118.600 0.259 0.000 0.168 69 c HA -0.328 4.226 4.570 -0.027 0.000 0.017 69 c C 2.336 176.611 174.090 0.309 0.000 0.171 69 c CA 0.403 56.859 56.329 0.211 0.000 0.499 69 c CB -1.685 40.887 42.510 0.103 0.000 3.212 69 c HN 0.490 nan 8.230 nan 0.000 1.118 70 S N 1.177 116.965 115.700 0.148 0.000 2.547 70 S HA -0.073 4.381 4.470 -0.027 0.000 0.235 70 S C 1.797 176.365 174.600 -0.054 0.000 0.980 70 S CA 1.224 59.448 58.200 0.041 0.000 0.941 70 S CB -0.394 62.768 63.200 -0.065 0.000 0.763 70 S HN 0.969 nan 8.310 nan 0.000 0.532 71 S N 1.739 117.499 115.700 0.099 0.000 2.474 71 S HA -0.130 4.323 4.470 -0.027 0.000 0.235 71 S C 1.645 176.469 174.600 0.374 0.000 0.997 71 S CA 0.681 58.963 58.200 0.135 0.000 0.949 71 S CB -0.927 62.434 63.200 0.269 0.000 0.766 71 S HN 0.709 nan 8.310 nan 0.000 0.517 72 F N 1.877 122.064 119.950 0.396 0.000 2.333 72 F HA 0.216 4.727 4.527 -0.026 0.000 0.300 72 F C 1.756 177.795 175.800 0.398 0.000 1.083 72 F CA 0.638 58.964 58.000 0.543 0.000 1.395 72 F CB -0.540 38.711 39.000 0.417 0.000 1.056 72 F HN 0.067 nan 8.300 nan 0.000 0.529 73 K N 0.983 120.974 120.400 -0.682 0.000 2.211 73 K HA 0.014 4.318 4.320 -0.027 0.000 0.203 73 K C 2.466 178.990 176.600 -0.127 0.000 1.050 73 K CA 0.903 56.829 56.287 -0.602 0.000 0.945 73 K CB -0.681 31.447 32.500 -0.621 0.000 0.732 73 K HN 0.489 nan 8.250 nan 0.000 0.451 74 G N 0.864 109.658 108.800 -0.009 0.000 2.433 74 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.216 74 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.216 74 G C 1.274 176.288 174.900 0.191 0.000 1.186 74 G CA 0.548 45.746 45.100 0.164 0.000 0.779 74 G HN 0.184 nan 8.290 nan 0.000 0.543 75 F N 0.076 120.235 119.950 0.348 0.000 2.216 75 F HA 0.008 4.527 4.527 -0.014 0.000 0.300 75 F C 2.434 178.253 175.800 0.031 0.000 1.085 75 F CA 0.446 58.535 58.000 0.148 0.000 1.326 75 F CB -0.271 38.785 39.000 0.093 0.000 1.027 75 F HN 0.122 nan 8.300 nan 0.000 0.497 76 L N 0.876 122.249 121.223 0.249 0.000 2.012 76 L HA -0.179 4.145 4.340 -0.027 0.000 0.210 76 L C 2.448 179.314 176.870 -0.008 0.000 1.073 76 L CA 2.009 56.923 54.840 0.125 0.000 0.748 76 L CB -1.137 41.016 42.059 0.157 0.000 0.891 76 L HN 0.059 nan 8.230 nan 0.000 0.431 77 A N -0.570 122.261 122.820 0.018 0.000 1.902 77 A HA -0.115 4.189 4.320 -0.027 0.000 0.217 77 A C 2.453 180.023 177.584 -0.025 0.000 1.181 77 A CA 1.886 53.958 52.037 0.058 0.000 0.623 77 A CB -1.206 17.908 19.000 0.189 0.000 0.818 77 A HN 0.604 nan 8.150 nan 0.000 0.443 78 A N -0.171 122.453 122.820 -0.328 0.000 1.902 78 A HA 0.147 4.451 4.320 -0.027 0.000 0.217 78 A C 2.488 179.755 177.584 -0.529 0.000 1.181 78 A CA 2.097 53.760 52.037 -0.625 0.000 0.623 78 A CB -0.955 17.550 19.000 -0.824 0.000 0.818 78 A HN 1.058 nan 8.150 nan 0.000 0.443 79 A N -0.637 121.777 122.820 -0.676 0.000 1.930 79 A HA 0.037 4.340 4.320 -0.027 0.000 0.217 79 A C 2.213 179.450 177.584 -0.579 0.000 1.175 79 A CA 1.669 52.984 52.037 -1.204 0.000 0.627 79 A CB -0.849 17.600 19.000 -0.917 0.000 0.815 79 A HN 0.370 nan 8.150 nan 0.000 0.443 80 V N 0.133 119.881 119.914 -0.277 0.000 2.343 80 V HA -0.262 3.842 4.120 -0.027 0.000 0.247 80 V C 2.564 178.615 176.094 -0.072 0.000 1.051 80 V CA 1.963 64.196 62.300 -0.112 0.000 1.036 80 V CB -0.775 31.044 31.823 -0.007 0.000 0.654 80 V HN 0.572 nan 8.190 nan 0.000 0.451 81 L N 0.039 121.229 121.223 -0.056 0.000 2.046 81 L HA -0.184 4.140 4.340 -0.027 0.000 0.208 81 L C 2.740 179.563 176.870 -0.078 0.000 1.077 81 L CA 1.632 56.450 54.840 -0.037 0.000 0.747 81 L CB -0.813 41.222 42.059 -0.041 0.000 0.896 81 L HN 0.364 nan 8.230 nan 0.000 0.432 82 A N 0.132 122.858 122.820 -0.157 0.000 1.883 82 A HA -0.276 4.028 4.320 -0.027 0.000 0.217 82 A C 2.344 179.893 177.584 -0.057 0.000 1.186 82 A CA 2.001 53.988 52.037 -0.083 0.000 0.624 82 A CB -0.528 18.428 19.000 -0.074 0.000 0.822 82 A HN 0.298 nan 8.150 nan 0.000 0.444 83 R N 0.942 121.379 120.500 -0.105 0.000 2.096 83 R HA -0.126 4.198 4.340 -0.027 0.000 0.235 83 R C 2.390 178.679 176.300 -0.019 0.000 1.127 83 R CA 2.198 58.268 56.100 -0.051 0.000 0.968 83 R CB -0.769 29.493 30.300 -0.063 0.000 0.861 83 R HN 0.620 nan 8.270 nan 0.000 0.440 84 S N -0.228 115.461 115.700 -0.017 0.000 2.419 84 S HA -0.207 4.247 4.470 -0.027 0.000 0.233 84 S C 1.758 176.359 174.600 0.003 0.000 1.016 84 S CA 1.164 59.365 58.200 0.002 0.000 0.974 84 S CB -0.320 62.887 63.200 0.013 0.000 0.786 84 S HN 0.536 nan 8.310 nan 0.000 0.492 85 Q N 0.992 120.792 119.800 -0.000 0.000 2.291 85 Q HA -0.106 4.218 4.340 -0.027 0.000 0.205 85 Q C 1.967 177.973 176.000 0.010 0.000 0.970 85 Q CA 1.422 57.229 55.803 0.006 0.000 0.876 85 Q CB -0.189 28.556 28.738 0.011 0.000 0.935 85 Q HN 0.995 nan 8.270 nan 0.000 0.455 86 Q N -0.546 119.260 119.800 0.010 0.000 2.139 86 Q HA 0.163 4.487 4.340 -0.027 0.000 0.219 86 Q C -0.117 175.890 176.000 0.012 0.000 0.805 86 Q CA -0.160 55.651 55.803 0.013 0.000 1.024 86 Q CB 0.721 29.470 28.738 0.017 0.000 1.163 86 Q HN 0.017 nan 8.270 nan 0.000 0.485 87 Q N 1.179 120.986 119.800 0.011 0.000 2.786 87 Q HA 0.546 4.870 4.340 -0.027 0.000 0.240 87 Q C -1.361 174.648 176.000 0.014 0.000 0.928 87 Q CA -0.331 55.480 55.803 0.013 0.000 0.721 87 Q CB 1.724 30.471 28.738 0.014 0.000 1.318 87 Q HN 0.396 nan 8.270 nan 0.000 0.474 88 A N 1.480 124.308 122.820 0.013 0.000 2.511 88 A HA 0.502 4.806 4.320 -0.027 0.000 0.242 88 A C 1.266 178.860 177.584 0.016 0.000 1.069 88 A CA 1.066 53.111 52.037 0.013 0.000 0.763 88 A CB -0.176 18.831 19.000 0.011 0.000 1.001 88 A HN 1.397 nan 8.150 nan 0.000 0.498 89 G N 0.984 109.795 108.800 0.018 0.000 2.179 89 G HA2 -0.230 3.713 3.960 -0.027 0.000 0.260 89 G HA3 -0.230 3.713 3.960 -0.027 0.000 0.260 89 G C 0.806 175.723 174.900 0.029 0.000 0.977 89 G CA 0.746 45.860 45.100 0.022 0.000 0.641 89 G HN 1.524 nan 8.290 nan 0.000 0.533 90 L N 0.697 121.938 121.223 0.029 0.000 2.013 90 L HA 0.046 4.370 4.340 -0.027 0.000 0.212 90 L C 2.776 179.675 176.870 0.049 0.000 1.073 90 L CA 2.781 57.642 54.840 0.035 0.000 0.753 90 L CB -0.560 41.517 42.059 0.030 0.000 0.890 90 L HN 0.428 nan 8.230 nan 0.000 0.432 91 L N -0.684 120.574 121.223 0.060 0.000 2.131 91 L HA -0.204 4.120 4.340 -0.027 0.000 0.210 91 L C 1.780 178.696 176.870 0.075 0.000 1.092 91 L CA 1.281 56.174 54.840 0.089 0.000 0.759 91 L CB -0.829 41.297 42.059 0.111 0.000 0.903 91 L HN 0.346 nan 8.230 nan 0.000 0.435 92 D N -0.931 119.501 120.400 0.054 0.000 2.349 92 D HA -0.012 4.611 4.640 -0.027 0.000 0.224 92 D C 0.638 176.961 176.300 0.038 0.000 1.029 92 D CA 0.373 54.399 54.000 0.044 0.000 0.879 92 D CB 0.045 40.865 40.800 0.033 0.000 0.906 92 D HN 0.217 nan 8.370 nan 0.000 0.528 93 T N 4.040 118.618 114.554 0.041 0.000 2.817 93 T HA 0.146 4.479 4.350 -0.027 0.000 0.295 93 T C -2.348 172.378 174.700 0.042 0.000 0.958 93 T CA -0.981 61.143 62.100 0.039 0.000 1.157 93 T CB 1.284 70.177 68.868 0.041 0.000 0.898 93 T HN 0.033 nan 8.240 nan 0.000 0.536 94 P HA 0.285 nan 4.420 nan 0.000 0.281 94 P C -0.684 176.649 177.300 0.056 0.000 1.252 94 P CA -0.466 62.658 63.100 0.040 0.000 0.778 94 P CB 0.530 32.244 31.700 0.024 0.000 0.895 95 I N 4.589 125.212 120.570 0.088 0.000 2.330 95 I HA 0.300 4.453 4.170 -0.027 0.000 0.289 95 I C 0.812 177.013 176.117 0.140 0.000 1.001 95 I CA -0.599 60.780 61.300 0.133 0.000 1.193 95 I CB 0.911 39.018 38.000 0.178 0.000 1.345 95 I HN 0.218 nan 8.210 nan 0.000 0.461 96 R N 6.650 127.186 120.500 0.061 0.000 2.278 96 R HA 0.347 4.671 4.340 -0.027 0.000 0.322 96 R C -0.813 175.468 176.300 -0.033 0.000 1.058 96 R CA -0.480 55.578 56.100 -0.071 0.000 0.991 96 R CB 0.656 30.917 30.300 -0.064 0.000 1.140 96 R HN 0.461 nan 8.270 nan 0.000 0.518 97 Y N -0.575 119.741 120.300 0.026 0.000 2.403 97 Y HA 0.797 5.331 4.550 -0.026 0.000 0.323 97 Y C 0.745 176.656 175.900 0.018 0.000 1.226 97 Y CA -1.390 56.724 58.100 0.023 0.000 1.235 97 Y CB 0.629 39.107 38.460 0.030 0.000 1.248 97 Y HN 0.383 nan 8.280 nan 0.000 0.489 98 G N 0.734 109.633 108.800 0.164 0.000 2.531 98 G HA2 0.220 4.164 3.960 -0.027 0.000 0.313 98 G HA3 0.220 4.164 3.960 -0.027 0.000 0.313 98 G C 0.070 175.060 174.900 0.151 0.000 1.238 98 G CA -1.072 44.081 45.100 0.088 0.000 0.994 98 G HN 0.810 nan 8.290 nan 0.000 0.493 99 K N -0.525 119.923 120.400 0.081 0.000 2.283 99 K HA -0.080 4.224 4.320 -0.027 0.000 0.202 99 K C 2.020 178.655 176.600 0.057 0.000 1.048 99 K CA 0.686 57.017 56.287 0.073 0.000 0.948 99 K CB -0.072 32.447 32.500 0.032 0.000 0.742 99 K HN 0.523 nan 8.250 nan 0.000 0.458 100 N N 0.523 119.252 118.700 0.047 0.000 2.272 100 N HA -0.154 4.570 4.740 -0.027 0.000 0.185 100 N C 1.315 176.841 175.510 0.026 0.000 1.014 100 N CA 1.145 54.210 53.050 0.025 0.000 0.870 100 N CB 0.065 38.560 38.487 0.014 0.000 0.975 100 N HN 0.232 nan 8.380 nan 0.000 0.433 101 A N 0.480 123.336 122.820 0.060 0.000 2.119 101 A HA 0.100 4.404 4.320 -0.027 0.000 0.216 101 A C 1.176 178.763 177.584 0.004 0.000 1.152 101 A CA 0.091 52.148 52.037 0.032 0.000 0.708 101 A CB -0.080 18.953 19.000 0.054 0.000 0.805 101 A HN 0.235 nan 8.150 nan 0.000 0.460 102 L N 2.388 123.627 121.223 0.027 0.000 2.399 102 L HA 0.175 4.499 4.340 -0.027 0.000 0.257 102 L C 0.277 177.141 176.870 -0.011 0.000 1.236 102 L CA -0.770 54.075 54.840 0.008 0.000 1.144 102 L CB -0.200 41.880 42.059 0.035 0.000 1.379 102 L HN 0.292 nan 8.230 nan 0.000 0.414 103 V N 0.408 120.320 119.914 -0.003 0.000 3.185 103 V HA 0.367 4.471 4.120 -0.027 0.000 0.305 103 V C -2.056 174.012 176.094 -0.043 0.000 1.090 103 V CA -1.873 60.425 62.300 -0.002 0.000 1.107 103 V CB -0.179 31.675 31.823 0.052 0.000 1.061 103 V HN 0.325 nan 8.190 nan 0.000 0.480 104 P HA 0.083 nan 4.420 nan 0.000 0.267 104 P C -0.788 176.353 177.300 -0.263 0.000 1.201 104 P CA 0.510 63.359 63.100 -0.419 0.000 0.775 104 P CB -0.118 31.175 31.700 -0.679 0.000 0.854 105 W N -0.169 121.148 121.300 0.029 0.000 4.543 105 W HA -0.147 4.497 4.660 -0.027 0.000 0.375 105 W C -0.429 176.106 176.519 0.026 0.000 1.434 105 W CA 0.054 57.418 57.345 0.032 0.000 0.818 105 W CB -2.958 26.526 29.460 0.040 0.000 2.575 105 W HN 0.141 nan 8.180 nan 0.000 1.345 106 S N 0.507 116.273 115.700 0.111 0.000 2.143 106 S HA 0.173 4.627 4.470 -0.027 0.000 0.188 106 S C -0.709 173.910 174.600 0.032 0.000 1.431 106 S CA -0.587 57.652 58.200 0.066 0.000 1.253 106 S CB 0.720 63.932 63.200 0.020 0.000 1.137 106 S HN 0.099 nan 8.310 nan 0.000 0.457 107 P HA 0.006 nan 4.420 nan 0.000 0.221 107 P C 1.135 178.406 177.300 -0.049 0.000 1.150 107 P CA 0.579 63.675 63.100 -0.007 0.000 0.800 107 P CB 0.064 31.768 31.700 0.007 0.000 0.787 108 I N -0.212 120.330 120.570 -0.046 0.000 2.339 108 I HA -0.060 4.094 4.170 -0.027 0.000 0.245 108 I C 2.382 178.588 176.117 0.148 0.000 1.096 108 I CA 1.051 62.354 61.300 0.005 0.000 1.408 108 I CB -1.945 36.027 38.000 -0.047 0.000 1.092 108 I HN -0.065 nan 8.210 nan 0.000 0.423 109 S N 0.800 116.551 115.700 0.086 0.000 2.370 109 S HA -0.201 4.253 4.470 -0.027 0.000 0.226 109 S C 1.879 176.606 174.600 0.211 0.000 1.033 109 S CA 1.366 59.628 58.200 0.105 0.000 1.011 109 S CB -0.229 62.896 63.200 -0.126 0.000 0.852 109 S HN 0.465 nan 8.310 nan 0.000 0.457 110 E N 0.823 121.079 120.200 0.093 0.000 2.085 110 E HA -0.178 4.156 4.350 -0.027 0.000 0.194 110 E C 2.132 178.738 176.600 0.011 0.000 0.994 110 E CA 0.977 57.415 56.400 0.062 0.000 0.801 110 E CB -0.100 29.600 29.700 -0.000 0.000 0.743 110 E HN 0.376 nan 8.360 nan 0.000 0.453 111 K N 0.003 120.356 120.400 -0.079 0.000 2.147 111 K HA -0.145 4.159 4.320 -0.027 0.000 0.205 111 K C 0.853 177.192 176.600 -0.435 0.000 1.049 111 K CA 1.164 57.269 56.287 -0.303 0.000 0.936 111 K CB 0.078 32.299 32.500 -0.465 0.000 0.722 111 K HN 0.193 nan 8.250 nan 0.000 0.446 112 Y N -0.036 120.303 120.300 0.064 0.000 2.555 112 Y HA 0.052 4.586 4.550 -0.027 0.000 0.259 112 Y C 1.227 177.137 175.900 0.016 0.000 1.179 112 Y CA -0.608 57.528 58.100 0.060 0.000 1.230 112 Y CB 0.405 38.919 38.460 0.091 0.000 1.146 112 Y HN 0.027 nan 8.280 nan 0.000 0.526 113 L N 0.795 122.078 121.223 0.101 0.000 2.051 113 L HA -0.260 4.064 4.340 -0.027 0.000 0.214 113 L C 2.436 179.199 176.870 -0.178 0.000 1.076 113 L CA 2.735 57.540 54.840 -0.058 0.000 0.758 113 L CB -0.949 41.128 42.059 0.030 0.000 0.890 113 L HN 0.387 nan 8.230 nan 0.000 0.433 114 T N -5.443 109.063 114.554 -0.081 0.000 3.085 114 T HA -0.057 4.277 4.350 -0.027 0.000 0.263 114 T C 1.514 176.176 174.700 -0.064 0.000 1.127 114 T CA 1.090 63.146 62.100 -0.074 0.000 1.103 114 T CB -0.771 68.071 68.868 -0.044 0.000 0.921 114 T HN 0.595 nan 8.240 nan 0.000 0.510 115 T N -2.381 112.152 114.554 -0.035 0.000 3.000 115 T HA 0.535 4.869 4.350 -0.027 0.000 0.248 115 T C 1.357 176.025 174.700 -0.054 0.000 1.034 115 T CA 0.439 62.535 62.100 -0.007 0.000 1.060 115 T CB -0.257 68.660 68.868 0.082 0.000 0.983 115 T HN 1.114 nan 8.240 nan 0.000 0.482 116 G N 1.310 110.031 108.800 -0.133 0.000 2.796 116 G HA2 0.016 3.959 3.960 -0.027 0.000 0.571 116 G HA3 0.016 3.959 3.960 -0.027 0.000 0.571 116 G C -0.841 174.097 174.900 0.064 0.000 1.370 116 G CA -0.340 44.661 45.100 -0.164 0.000 0.856 116 G HN 0.645 nan 8.290 nan 0.000 0.538 117 M N 0.469 120.171 119.600 0.169 0.000 2.484 117 M HA 0.499 4.962 4.480 -0.027 0.000 0.289 117 M C 0.663 177.006 176.300 0.071 0.000 1.206 117 M CA -0.382 54.974 55.300 0.093 0.000 0.892 117 M CB 2.650 35.328 32.600 0.129 0.000 1.712 117 M HN 1.124 nan 8.290 nan 0.000 0.462 118 T N -1.213 113.351 114.554 0.017 0.000 2.828 118 T HA 0.281 4.615 4.350 -0.027 0.000 0.290 118 T C 1.107 175.828 174.700 0.035 0.000 1.019 118 T CA -0.849 61.271 62.100 0.032 0.000 1.031 118 T CB 0.859 69.743 68.868 0.028 0.000 1.001 118 T HN 0.413 nan 8.240 nan 0.000 0.531 119 V N 1.946 121.889 119.914 0.048 0.000 2.324 119 V HA -0.194 3.910 4.120 -0.027 0.000 0.250 119 V C 3.095 179.215 176.094 0.043 0.000 1.060 119 V CA 2.448 64.775 62.300 0.045 0.000 1.042 119 V CB -1.723 30.136 31.823 0.058 0.000 0.650 119 V HN 1.094 nan 8.190 nan 0.000 0.450 120 A N -0.358 122.523 122.820 0.101 0.000 1.865 120 A HA -0.299 4.005 4.320 -0.027 0.000 0.217 120 A C 2.165 179.766 177.584 0.028 0.000 1.191 120 A CA 2.192 54.344 52.037 0.193 0.000 0.623 120 A CB -0.591 18.564 19.000 0.259 0.000 0.826 120 A HN 0.630 nan 8.150 nan 0.000 0.444 121 E N -0.259 119.939 120.200 -0.003 0.000 2.085 121 E HA -0.171 4.162 4.350 -0.027 0.000 0.194 121 E C 1.978 178.499 176.600 -0.131 0.000 0.994 121 E CA 1.276 57.629 56.400 -0.079 0.000 0.801 121 E CB -0.324 29.311 29.700 -0.110 0.000 0.743 121 E HN 0.633 nan 8.360 nan 0.000 0.453 122 L N 0.616 121.778 121.223 -0.101 0.000 2.046 122 L HA -0.210 4.114 4.340 -0.027 0.000 0.208 122 L C 2.518 179.267 176.870 -0.203 0.000 1.077 122 L CA 0.964 55.737 54.840 -0.112 0.000 0.747 122 L CB -0.338 41.684 42.059 -0.062 0.000 0.896 122 L HN 0.078 nan 8.230 nan 0.000 0.432 123 S N -0.077 115.439 115.700 -0.307 0.000 2.356 123 S HA -0.170 4.284 4.470 -0.027 0.000 0.223 123 S C 2.204 176.305 174.600 -0.830 0.000 1.032 123 S CA 1.214 59.077 58.200 -0.563 0.000 1.005 123 S CB -0.342 62.410 63.200 -0.746 0.000 0.867 123 S HN 0.503 nan 8.310 nan 0.000 0.449 124 A N 1.607 123.870 122.820 -0.929 0.000 1.902 124 A HA 0.120 4.424 4.320 -0.027 0.000 0.217 124 A C 2.358 179.763 177.584 -0.299 0.000 1.181 124 A CA 1.691 53.252 52.037 -0.794 0.000 0.623 124 A CB -1.078 17.661 19.000 -0.435 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -0.137 122.581 122.820 -0.170 0.000 1.902 125 A HA 0.170 4.473 4.320 -0.027 0.000 0.217 125 A C 2.501 180.075 177.584 -0.015 0.000 1.181 125 A CA 2.051 54.087 52.037 -0.001 0.000 0.623 125 A CB -0.991 17.992 19.000 -0.028 0.000 0.818 125 A HN 1.039 nan 8.150 nan 0.000 0.443 126 A N -0.624 122.123 122.820 -0.121 0.000 1.902 126 A HA 0.012 4.316 4.320 -0.027 0.000 0.217 126 A C 2.241 179.734 177.584 -0.151 0.000 1.181 126 A CA 1.875 53.836 52.037 -0.127 0.000 0.623 126 A CB -0.836 18.068 19.000 -0.158 0.000 0.818 126 A HN 0.378 nan 8.150 nan 0.000 0.443 127 V N -0.366 119.435 119.914 -0.189 0.000 2.323 127 V HA -0.233 3.871 4.120 -0.027 0.000 0.244 127 V C 2.456 178.456 176.094 -0.157 0.000 1.041 127 V CA 2.133 64.336 62.300 -0.161 0.000 1.025 127 V CB -0.777 30.968 31.823 -0.129 0.000 0.656 127 V HN 0.649 nan 8.190 nan 0.000 0.451 128 Q N -2.067 117.644 119.800 -0.148 0.000 2.402 128 Q HA 0.065 4.389 4.340 -0.027 0.000 0.206 128 Q C 1.028 176.763 176.000 -0.441 0.000 0.919 128 Q CA 0.841 56.494 55.803 -0.249 0.000 0.923 128 Q CB 0.345 28.956 28.738 -0.212 0.000 1.048 128 Q HN 0.752 nan 8.270 nan 0.000 0.515 129 Y N -1.201 119.054 120.300 -0.074 0.000 2.626 129 Y HA 0.202 4.736 4.550 -0.027 0.000 0.248 129 Y C 0.319 176.194 175.900 -0.041 0.000 1.147 129 Y CA -0.374 57.702 58.100 -0.040 0.000 1.219 129 Y CB 1.135 39.590 38.460 -0.008 0.000 1.279 129 Y HN -0.169 nan 8.280 nan 0.000 0.541 130 S N 1.585 117.298 115.700 0.022 0.000 3.549 130 S HA -0.238 4.216 4.470 -0.027 0.000 0.366 130 S C -0.107 174.526 174.600 0.054 0.000 1.012 130 S CA 1.010 59.200 58.200 -0.016 0.000 1.141 130 S CB -1.146 62.024 63.200 -0.050 0.000 0.910 130 S HN 0.591 nan 8.310 nan 0.000 0.471 131 D N 0.824 121.267 120.400 0.072 0.000 2.382 131 D HA 0.083 4.707 4.640 -0.027 0.000 0.259 131 D C 1.157 177.500 176.300 0.071 0.000 1.224 131 D CA -0.109 53.940 54.000 0.082 0.000 0.894 131 D CB 0.371 41.198 40.800 0.046 0.000 1.127 131 D HN 0.188 nan 8.370 nan 0.000 0.487 132 N N 3.236 122.012 118.700 0.127 0.000 2.135 132 N HA -0.120 4.604 4.740 -0.027 0.000 0.186 132 N C 1.631 177.210 175.510 0.116 0.000 1.027 132 N CA 1.281 54.426 53.050 0.158 0.000 0.849 132 N CB -0.395 38.229 38.487 0.228 0.000 1.002 132 N HN 0.574 nan 8.380 nan 0.000 0.425 133 A N 1.084 123.934 122.820 0.049 0.000 1.883 133 A HA -0.070 4.234 4.320 -0.027 0.000 0.217 133 A C 2.357 179.903 177.584 -0.063 0.000 1.186 133 A CA 2.192 54.212 52.037 -0.027 0.000 0.624 133 A CB -0.982 17.944 19.000 -0.124 0.000 0.822 133 A HN 0.328 nan 8.150 nan 0.000 0.444 134 A N -0.193 122.581 122.820 -0.077 0.000 1.883 134 A HA 0.111 4.415 4.320 -0.027 0.000 0.217 134 A C 2.541 180.122 177.584 -0.004 0.000 1.186 134 A CA 2.350 54.338 52.037 -0.081 0.000 0.624 134 A CB -1.121 17.832 19.000 -0.078 0.000 0.822 134 A HN 1.139 nan 8.150 nan 0.000 0.444 135 A N 0.089 122.936 122.820 0.045 0.000 1.883 135 A HA -0.250 4.054 4.320 -0.027 0.000 0.217 135 A C 1.953 179.673 177.584 0.227 0.000 1.186 135 A CA 1.827 53.939 52.037 0.126 0.000 0.624 135 A CB -0.942 18.161 19.000 0.172 0.000 0.822 135 A HN 0.728 nan 8.150 nan 0.000 0.444 136 N N -0.378 118.473 118.700 0.252 0.000 2.120 136 N HA -0.105 4.619 4.740 -0.027 0.000 0.188 136 N C 1.672 177.375 175.510 0.321 0.000 1.024 136 N CA 1.266 54.540 53.050 0.373 0.000 0.852 136 N CB -0.275 38.402 38.487 0.317 0.000 1.003 136 N HN 0.440 nan 8.380 nan 0.000 0.424 137 L N 0.841 122.156 121.223 0.154 0.000 2.083 137 L HA -0.160 4.163 4.340 -0.027 0.000 0.209 137 L C 2.108 179.056 176.870 0.131 0.000 1.083 137 L CA 0.916 55.824 54.840 0.113 0.000 0.752 137 L CB -0.294 41.773 42.059 0.013 0.000 0.899 137 L HN 0.231 nan 8.230 nan 0.000 0.433 138 L N -1.004 120.283 121.223 0.108 0.000 2.109 138 L HA -0.172 4.151 4.340 -0.027 0.000 0.207 138 L C 2.457 179.388 176.870 0.101 0.000 1.086 138 L CA 0.779 55.668 54.840 0.082 0.000 0.760 138 L CB -0.316 41.768 42.059 0.042 0.000 0.910 138 L HN 0.242 nan 8.230 nan 0.000 0.437 139 L N 0.077 121.383 121.223 0.138 0.000 2.012 139 L HA -0.272 4.052 4.340 -0.027 0.000 0.210 139 L C 2.732 179.670 176.870 0.112 0.000 1.073 139 L CA 1.500 56.363 54.840 0.037 0.000 0.748 139 L CB -0.437 41.524 42.059 -0.163 0.000 0.891 139 L HN 0.255 nan 8.230 nan 0.000 0.431 140 K N 0.222 120.828 120.400 0.342 0.000 2.063 140 K HA -0.280 4.024 4.320 -0.027 0.000 0.208 140 K C 2.019 178.732 176.600 0.188 0.000 1.048 140 K CA 1.799 58.306 56.287 0.367 0.000 0.928 140 K CB 0.015 32.702 32.500 0.311 0.000 0.713 140 K HN 0.102 nan 8.250 nan 0.000 0.442 141 E N 0.573 120.853 120.200 0.133 0.000 2.130 141 E HA -0.147 4.187 4.350 -0.027 0.000 0.196 141 E C 1.352 177.989 176.600 0.062 0.000 0.998 141 E CA 1.260 57.711 56.400 0.084 0.000 0.806 141 E CB 0.035 29.773 29.700 0.063 0.000 0.738 141 E HN 0.363 nan 8.360 nan 0.000 0.459 142 L N -1.424 119.830 121.223 0.051 0.000 2.628 142 L HA 0.314 4.638 4.340 -0.027 0.000 0.229 142 L C 1.089 177.978 176.870 0.033 0.000 1.137 142 L CA 0.223 55.077 54.840 0.023 0.000 0.909 142 L CB 0.229 42.283 42.059 -0.008 0.000 1.137 142 L HN 0.363 nan 8.230 nan 0.000 0.470 143 G N 0.049 108.888 108.800 0.066 0.000 2.132 143 G HA2 -0.046 3.898 3.960 -0.027 0.000 0.228 143 G HA3 -0.046 3.898 3.960 -0.027 0.000 0.228 143 G C 0.598 175.527 174.900 0.047 0.000 1.000 143 G CA 0.079 45.225 45.100 0.078 0.000 0.693 143 G HN 0.826 nan 8.290 nan 0.000 0.515 144 G N -1.396 107.384 108.800 -0.033 0.000 2.728 144 G HA2 0.141 4.085 3.960 -0.027 0.000 0.294 144 G HA3 0.141 4.085 3.960 -0.027 0.000 0.294 144 G C -0.855 173.795 174.900 -0.417 0.000 1.342 144 G CA 0.188 45.074 45.100 -0.358 0.000 0.866 144 G HN 0.597 nan 8.290 nan 0.000 0.534 145 P HA -0.110 nan 4.420 nan 0.000 0.216 145 P C 2.263 179.472 177.300 -0.151 0.000 1.154 145 P CA 3.312 66.170 63.100 -0.403 0.000 0.865 145 P CB -0.128 31.283 31.700 -0.483 0.000 0.789 146 A N -0.551 122.205 122.820 -0.106 0.000 1.972 146 A HA -0.064 4.240 4.320 -0.027 0.000 0.219 146 A C 2.471 180.059 177.584 0.007 0.000 1.169 146 A CA 1.969 53.991 52.037 -0.024 0.000 0.635 146 A CB -1.784 17.214 19.000 -0.004 0.000 0.810 146 A HN 0.289 nan 8.150 nan 0.000 0.446 147 G N -0.121 108.675 108.800 -0.005 0.000 2.421 147 G HA2 -0.135 3.809 3.960 -0.027 0.000 0.216 147 G HA3 -0.135 3.809 3.960 -0.027 0.000 0.216 147 G C 1.478 176.412 174.900 0.057 0.000 1.171 147 G CA 1.181 46.296 45.100 0.024 0.000 0.775 147 G HN 0.490 nan 8.290 nan 0.000 0.543 148 L N 1.062 122.315 121.223 0.050 0.000 2.046 148 L HA 0.006 4.330 4.340 -0.027 0.000 0.208 148 L C 2.885 179.836 176.870 0.136 0.000 1.077 148 L CA 2.566 57.473 54.840 0.113 0.000 0.747 148 L CB -1.030 41.124 42.059 0.159 0.000 0.896 148 L HN 0.190 nan 8.230 nan 0.000 0.432 149 T N 0.008 114.670 114.554 0.181 0.000 2.720 149 T HA -0.193 4.141 4.350 -0.027 0.000 0.268 149 T C 1.885 176.624 174.700 0.065 0.000 1.037 149 T CA 1.463 63.686 62.100 0.204 0.000 1.144 149 T CB -0.579 68.395 68.868 0.176 0.000 0.864 149 T HN 0.535 nan 8.240 nan 0.000 0.444 150 A N 0.754 123.608 122.820 0.056 0.000 1.969 150 A HA 0.033 4.337 4.320 -0.027 0.000 0.218 150 A C 1.975 179.567 177.584 0.014 0.000 1.169 150 A CA 1.055 53.107 52.037 0.025 0.000 0.635 150 A CB -0.851 18.170 19.000 0.036 0.000 0.810 150 A HN 0.494 nan 8.150 nan 0.000 0.445 151 F N 0.343 120.242 119.950 -0.085 0.000 2.102 151 F HA -0.184 4.331 4.527 -0.020 0.000 0.298 151 F C 2.189 177.882 175.800 -0.178 0.000 1.105 151 F CA 1.908 59.839 58.000 -0.115 0.000 1.239 151 F CB -0.212 38.721 39.000 -0.112 0.000 0.991 151 F HN 0.093 nan 8.300 nan 0.000 0.474 152 M N 0.253 119.633 119.600 -0.367 0.000 2.159 152 M HA -0.159 4.305 4.480 -0.027 0.000 0.263 152 M C 2.170 178.217 176.300 -0.422 0.000 1.063 152 M CA 1.364 56.317 55.300 -0.578 0.000 1.110 152 M CB -1.222 30.926 32.600 -0.754 0.000 1.374 152 M HN 0.137 nan 8.290 nan 0.000 0.411 153 R N 0.328 120.677 120.500 -0.252 0.000 2.096 153 R HA -0.075 4.249 4.340 -0.027 0.000 0.235 153 R C 2.361 178.531 176.300 -0.217 0.000 1.127 153 R CA 1.763 57.754 56.100 -0.181 0.000 0.968 153 R CB -1.204 29.036 30.300 -0.099 0.000 0.861 153 R HN 0.576 nan 8.270 nan 0.000 0.440 154 S N 1.301 116.839 115.700 -0.271 0.000 2.419 154 S HA -0.111 4.342 4.470 -0.027 0.000 0.233 154 S C 1.936 176.355 174.600 -0.301 0.000 1.016 154 S CA 1.219 59.268 58.200 -0.252 0.000 0.974 154 S CB -0.506 62.562 63.200 -0.220 0.000 0.786 154 S HN 0.537 nan 8.310 nan 0.000 0.492 155 I N -2.839 117.470 120.570 -0.435 0.000 3.812 155 I HA 0.576 4.730 4.170 -0.027 0.000 0.320 155 I C 1.356 177.326 176.117 -0.245 0.000 1.276 155 I CA 0.191 61.276 61.300 -0.358 0.000 1.164 155 I CB -0.297 37.423 38.000 -0.467 0.000 1.009 155 I HN 0.376 nan 8.210 nan 0.000 0.431 156 G N 1.328 109.996 108.800 -0.219 0.000 2.159 156 G HA2 -0.254 3.690 3.960 -0.027 0.000 0.227 156 G HA3 -0.254 3.690 3.960 -0.027 0.000 0.227 156 G C -0.208 174.596 174.900 -0.159 0.000 0.986 156 G CA 0.156 45.160 45.100 -0.159 0.000 0.651 156 G HN 0.539 nan 8.290 nan 0.000 0.523 157 D N 1.496 121.773 120.400 -0.205 0.000 2.365 157 D HA 0.462 5.086 4.640 -0.027 0.000 0.237 157 D C 1.740 177.964 176.300 -0.127 0.000 1.190 157 D CA 0.573 54.462 54.000 -0.186 0.000 0.867 157 D CB 0.798 41.434 40.800 -0.274 0.000 1.050 157 D HN 0.275 nan 8.370 nan 0.000 0.491 158 T N -0.327 114.170 114.554 -0.095 0.000 3.086 158 T HA 0.051 4.385 4.350 -0.027 0.000 0.250 158 T C 1.293 175.966 174.700 -0.047 0.000 1.074 158 T CA 0.134 62.194 62.100 -0.067 0.000 0.988 158 T CB 0.273 69.101 68.868 -0.067 0.000 0.988 158 T HN 0.216 nan 8.240 nan 0.000 0.530 159 T N 0.819 115.347 114.554 -0.042 0.000 3.045 159 T HA 0.286 4.619 4.350 -0.027 0.000 0.239 159 T C 0.257 174.956 174.700 -0.001 0.000 1.008 159 T CA -0.502 61.574 62.100 -0.039 0.000 1.143 159 T CB -0.364 68.464 68.868 -0.067 0.000 0.894 159 T HN 0.462 nan 8.240 nan 0.000 0.451 160 F N 5.030 124.893 119.950 -0.145 0.000 2.623 160 F HA 0.123 4.624 4.527 -0.044 0.000 0.383 160 F C 0.624 176.368 175.800 -0.094 0.000 1.077 160 F CA -0.244 57.678 58.000 -0.130 0.000 1.268 160 F CB 0.394 39.275 39.000 -0.197 0.000 1.053 160 F HN 0.060 nan 8.300 nan 0.000 0.571 161 R N 6.207 126.421 120.500 -0.477 0.000 2.533 161 R HA 0.656 4.980 4.340 -0.027 0.000 0.288 161 R C -2.376 173.581 176.300 -0.571 0.000 1.039 161 R CA -1.194 54.712 56.100 -0.323 0.000 0.909 161 R CB 1.445 31.648 30.300 -0.162 0.000 1.195 161 R HN 0.645 nan 8.270 nan 0.000 0.438 162 L N 2.425 123.432 121.223 -0.359 0.000 2.322 162 L HA 0.426 4.750 4.340 -0.027 0.000 0.281 162 L C -0.254 176.485 176.870 -0.218 0.000 1.014 162 L CA 0.095 54.738 54.840 -0.329 0.000 0.815 162 L CB 1.802 43.701 42.059 -0.266 0.000 1.247 162 L HN 0.819 nan 8.230 nan 0.000 0.421 163 D N 2.863 123.131 120.400 -0.221 0.000 2.482 163 D HA 0.182 4.806 4.640 -0.027 0.000 0.251 163 D C 0.275 176.494 176.300 -0.134 0.000 1.073 163 D CA 0.226 54.139 54.000 -0.144 0.000 0.892 163 D CB 1.064 41.804 40.800 -0.101 0.000 1.202 163 D HN 0.433 nan 8.370 nan 0.000 0.496 164 R N -0.498 119.901 120.500 -0.168 0.000 2.930 164 R HA 0.471 4.795 4.340 -0.027 0.000 0.257 164 R C -1.060 175.144 176.300 -0.160 0.000 1.107 164 R CA -0.790 55.278 56.100 -0.055 0.000 0.999 164 R CB 1.511 31.830 30.300 0.031 0.000 1.209 164 R HN -0.136 nan 8.270 nan 0.000 0.486 165 W N 0.279 121.543 121.300 -0.060 0.000 2.481 165 W HA 0.326 4.974 4.660 -0.020 0.000 0.369 165 W C 0.195 176.718 176.519 0.008 0.000 1.235 165 W CA -0.523 56.801 57.345 -0.034 0.000 1.344 165 W CB 0.411 29.876 29.460 0.008 0.000 1.360 165 W HN 0.145 nan 8.180 nan 0.000 0.658 166 E N 1.235 121.639 120.200 0.340 0.000 2.384 166 E HA 0.069 4.403 4.350 -0.027 0.000 0.266 166 E C 0.237 176.976 176.600 0.230 0.000 1.012 166 E CA 0.057 56.621 56.400 0.274 0.000 0.901 166 E CB 0.875 30.752 29.700 0.295 0.000 0.967 166 E HN 0.338 nan 8.360 nan 0.000 0.435 167 L N 2.545 123.881 121.223 0.189 0.000 2.640 167 L HA 0.020 4.344 4.340 -0.027 0.000 0.230 167 L C 1.758 178.722 176.870 0.157 0.000 1.123 167 L CA 0.252 55.210 54.840 0.195 0.000 0.900 167 L CB 0.034 42.225 42.059 0.219 0.000 1.146 167 L HN 0.329 nan 8.230 nan 0.000 0.484 168 E N 0.592 120.877 120.200 0.141 0.000 2.265 168 E HA -0.165 4.169 4.350 -0.027 0.000 0.196 168 E C 2.038 178.689 176.600 0.086 0.000 0.996 168 E CA 1.077 57.543 56.400 0.110 0.000 0.832 168 E CB -0.142 29.621 29.700 0.106 0.000 0.756 168 E HN 0.515 nan 8.360 nan 0.000 0.491 169 L N -0.707 120.560 121.223 0.074 0.000 2.549 169 L HA 0.039 4.363 4.340 -0.027 0.000 0.229 169 L C 1.154 178.055 176.870 0.052 0.000 1.158 169 L CA 1.211 56.062 54.840 0.019 0.000 0.842 169 L CB -0.410 41.605 42.059 -0.073 0.000 0.952 169 L HN -0.126 nan 8.230 nan 0.000 0.452 170 N N 0.235 118.988 118.700 0.089 0.000 2.322 170 N HA -0.010 4.714 4.740 -0.027 0.000 0.194 170 N C 1.676 177.248 175.510 0.104 0.000 1.126 170 N CA 0.847 53.956 53.050 0.098 0.000 0.845 170 N CB 0.182 38.727 38.487 0.098 0.000 0.976 170 N HN 0.684 nan 8.380 nan 0.000 0.475 171 S N 0.878 116.634 115.700 0.093 0.000 2.419 171 S HA -0.030 4.424 4.470 -0.027 0.000 0.233 171 S C 1.386 176.068 174.600 0.138 0.000 1.016 171 S CA 0.692 58.962 58.200 0.117 0.000 0.974 171 S CB -0.233 63.019 63.200 0.087 0.000 0.786 171 S HN 0.322 nan 8.310 nan 0.000 0.492 172 A N 0.590 123.452 122.820 0.071 0.000 2.783 172 A HA -0.175 4.129 4.320 -0.027 0.000 0.292 172 A C 0.273 177.732 177.584 -0.209 0.000 1.495 172 A CA 0.866 52.921 52.037 0.030 0.000 0.787 172 A CB -2.638 16.457 19.000 0.159 0.000 1.017 172 A HN 0.683 nan 8.150 nan 0.000 0.516 173 I N 0.523 120.945 120.570 -0.247 0.000 2.598 173 I HA 0.151 4.305 4.170 -0.027 0.000 0.284 173 I C -1.696 174.149 176.117 -0.454 0.000 1.140 173 I CA -1.643 59.368 61.300 -0.482 0.000 1.420 173 I CB 0.454 38.331 38.000 -0.204 0.000 1.387 173 I HN 0.120 nan 8.210 nan 0.000 0.553 174 P HA 0.001 nan 4.420 nan 0.000 0.262 174 P C 0.832 178.005 177.300 -0.213 0.000 1.182 174 P CA 0.725 63.622 63.100 -0.338 0.000 0.761 174 P CB 0.564 32.095 31.700 -0.282 0.000 0.795 175 G N 1.941 110.638 108.800 -0.173 0.000 2.205 175 G HA2 -0.232 3.712 3.960 -0.027 0.000 0.261 175 G HA3 -0.232 3.712 3.960 -0.027 0.000 0.261 175 G C 0.167 174.996 174.900 -0.118 0.000 0.980 175 G CA 0.003 45.023 45.100 -0.132 0.000 0.632 175 G HN 0.627 nan 8.290 nan 0.000 0.533 176 D N 0.746 121.069 120.400 -0.128 0.000 2.317 176 D HA 0.647 5.271 4.640 -0.027 0.000 0.252 176 D C 1.324 177.564 176.300 -0.099 0.000 1.174 176 D CA 0.491 54.429 54.000 -0.102 0.000 0.866 176 D CB 1.001 41.741 40.800 -0.100 0.000 1.127 176 D HN 0.409 nan 8.370 nan 0.000 0.467 177 A N 5.088 127.855 122.820 -0.089 0.000 2.169 177 A HA 0.019 4.323 4.320 -0.027 0.000 0.212 177 A C 1.163 178.689 177.584 -0.097 0.000 1.153 177 A CA 0.176 52.157 52.037 -0.093 0.000 0.756 177 A CB 0.007 18.956 19.000 -0.085 0.000 0.813 177 A HN 0.545 nan 8.150 nan 0.000 0.471 178 R N 1.366 121.814 120.500 -0.086 0.000 2.570 178 R HA 0.135 4.459 4.340 -0.027 0.000 0.277 178 R C -0.574 175.658 176.300 -0.113 0.000 1.039 178 R CA 0.426 56.469 56.100 -0.094 0.000 1.065 178 R CB 0.007 30.266 30.300 -0.069 0.000 0.964 178 R HN 0.358 nan 8.270 nan 0.000 0.428 179 D N 0.535 120.834 120.400 -0.168 0.000 2.699 179 D HA -0.148 4.475 4.640 -0.027 0.000 0.239 179 D C -0.293 175.911 176.300 -0.160 0.000 1.136 179 D CA 1.684 55.562 54.000 -0.203 0.000 0.668 179 D CB -1.055 39.660 40.800 -0.142 0.000 1.060 179 D HN 0.744 nan 8.370 nan 0.000 0.429 180 T N -4.016 110.418 114.554 -0.201 0.000 2.916 180 T HA 0.757 5.091 4.350 -0.027 0.000 0.292 180 T C -0.095 174.480 174.700 -0.208 0.000 1.064 180 T CA -0.529 61.492 62.100 -0.132 0.000 1.011 180 T CB 3.301 72.115 68.868 -0.091 0.000 1.152 180 T HN 0.057 nan 8.240 nan 0.000 0.510 181 S N -0.368 115.257 115.700 -0.126 0.000 2.880 181 S HA 0.808 5.261 4.470 -0.027 0.000 0.308 181 S C -1.150 173.383 174.600 -0.112 0.000 1.195 181 S CA -0.352 57.774 58.200 -0.123 0.000 0.866 181 S CB 1.084 64.242 63.200 -0.069 0.000 1.254 181 S HN 1.421 nan 8.310 nan 0.000 0.571 182 S N 0.671 116.296 115.700 -0.125 0.000 2.578 182 S HA 0.619 5.073 4.470 -0.027 0.000 0.301 182 S C -2.441 172.027 174.600 -0.220 0.000 1.091 182 S CA -1.245 56.892 58.200 -0.104 0.000 1.032 182 S CB 1.275 64.427 63.200 -0.080 0.000 1.064 182 S HN 0.414 nan 8.310 nan 0.000 0.508 183 P HA -0.132 nan 4.420 nan 0.000 0.216 183 P C 1.561 178.823 177.300 -0.064 0.000 1.153 183 P CA 1.149 64.165 63.100 -0.141 0.000 0.858 183 P CB 0.062 31.731 31.700 -0.050 0.000 0.789 184 R N -0.323 120.053 120.500 -0.207 0.000 2.066 184 R HA -0.076 4.247 4.340 -0.027 0.000 0.232 184 R C 2.128 178.244 176.300 -0.308 0.000 1.131 184 R CA 1.668 57.449 56.100 -0.531 0.000 0.955 184 R CB -0.877 28.947 30.300 -0.792 0.000 0.851 184 R HN 0.055 nan 8.270 nan 0.000 0.432 185 A N 0.256 122.948 122.820 -0.214 0.000 1.902 185 A HA -0.094 4.210 4.320 -0.027 0.000 0.217 185 A C 2.262 179.773 177.584 -0.123 0.000 1.181 185 A CA 1.547 53.487 52.037 -0.161 0.000 0.623 185 A CB -0.575 18.346 19.000 -0.132 0.000 0.818 185 A HN 0.231 nan 8.150 nan 0.000 0.443 186 V N -0.273 119.599 119.914 -0.071 0.000 2.287 186 V HA -0.257 3.847 4.120 -0.027 0.000 0.248 186 V C 2.777 178.917 176.094 0.076 0.000 1.053 186 V CA 2.588 64.913 62.300 0.042 0.000 1.027 186 V CB -1.270 30.632 31.823 0.130 0.000 0.646 186 V HN 0.612 nan 8.190 nan 0.000 0.447 187 T N -0.501 114.107 114.554 0.090 0.000 2.708 187 T HA -0.212 4.122 4.350 -0.027 0.000 0.266 187 T C 1.813 176.574 174.700 0.102 0.000 1.037 187 T CA 1.798 63.985 62.100 0.144 0.000 1.146 187 T CB -0.265 68.787 68.868 0.306 0.000 0.865 187 T HN 0.600 nan 8.240 nan 0.000 0.435 188 E N 0.853 121.079 120.200 0.043 0.000 2.058 188 E HA -0.099 4.235 4.350 -0.027 0.000 0.194 188 E C 2.610 179.207 176.600 -0.005 0.000 0.997 188 E CA 1.318 57.724 56.400 0.010 0.000 0.801 188 E CB -0.131 29.535 29.700 -0.056 0.000 0.746 188 E HN 0.299 nan 8.360 nan 0.000 0.450 189 S N 0.869 116.541 115.700 -0.047 0.000 2.368 189 S HA -0.133 4.321 4.470 -0.027 0.000 0.224 189 S C 1.908 176.602 174.600 0.156 0.000 1.029 189 S CA 0.630 58.792 58.200 -0.063 0.000 0.988 189 S CB -0.204 62.790 63.200 -0.344 0.000 0.838 189 S HN 0.133 nan 8.310 nan 0.000 0.462 190 L N 2.107 123.474 121.223 0.241 0.000 2.042 190 L HA -0.117 4.207 4.340 -0.027 0.000 0.210 190 L C 2.472 179.454 176.870 0.187 0.000 1.076 190 L CA 1.815 56.812 54.840 0.262 0.000 0.749 190 L CB -0.721 41.391 42.059 0.089 0.000 0.893 190 L HN 0.229 nan 8.230 nan 0.000 0.432 191 Q N 0.052 119.919 119.800 0.111 0.000 2.050 191 Q HA -0.260 4.064 4.340 -0.027 0.000 0.202 191 Q C 2.246 178.299 176.000 0.089 0.000 0.980 191 Q CA 2.025 57.872 55.803 0.074 0.000 0.840 191 Q CB -0.082 28.684 28.738 0.047 0.000 0.898 191 Q HN 0.575 nan 8.270 nan 0.000 0.424 192 K N -0.059 120.388 120.400 0.078 0.000 2.063 192 K HA -0.108 4.195 4.320 -0.027 0.000 0.208 192 K C 2.288 178.952 176.600 0.107 0.000 1.048 192 K CA 1.320 57.642 56.287 0.058 0.000 0.928 192 K CB -0.092 32.411 32.500 0.005 0.000 0.713 192 K HN 0.202 nan 8.250 nan 0.000 0.442 193 L N 0.210 121.542 121.223 0.182 0.000 2.209 193 L HA -0.090 4.234 4.340 -0.027 0.000 0.207 193 L C 2.532 179.615 176.870 0.354 0.000 1.094 193 L CA 1.257 56.253 54.840 0.260 0.000 0.790 193 L CB -0.443 41.816 42.059 0.334 0.000 0.932 193 L HN 0.347 nan 8.230 nan 0.000 0.447 194 T N -3.711 111.038 114.554 0.326 0.000 3.039 194 T HA 0.136 4.470 4.350 -0.027 0.000 0.250 194 T C 1.552 176.371 174.700 0.197 0.000 1.052 194 T CA 0.333 62.600 62.100 0.279 0.000 1.125 194 T CB 0.133 69.111 68.868 0.184 0.000 0.908 194 T HN 0.178 nan 8.240 nan 0.000 0.473 195 L N -0.213 121.097 121.223 0.145 0.000 2.766 195 L HA 0.493 4.817 4.340 -0.027 0.000 0.241 195 L C 1.802 178.722 176.870 0.084 0.000 1.080 195 L CA -0.050 54.857 54.840 0.111 0.000 0.909 195 L CB 0.089 42.189 42.059 0.068 0.000 1.277 195 L HN 0.387 nan 8.230 nan 0.000 0.510 196 G N -0.095 108.751 108.800 0.077 0.000 2.630 196 G HA2 0.196 4.139 3.960 -0.027 0.000 0.223 196 G HA3 0.196 4.139 3.960 -0.027 0.000 0.223 196 G C 0.701 175.634 174.900 0.055 0.000 1.434 196 G CA 0.522 45.654 45.100 0.054 0.000 1.057 196 G HN 0.145 nan 8.290 nan 0.000 0.570 197 S N -1.326 114.396 115.700 0.037 0.000 2.568 197 S HA 0.411 4.865 4.470 -0.027 0.000 0.232 197 S C 1.809 176.428 174.600 0.032 0.000 0.975 197 S CA 0.754 58.974 58.200 0.032 0.000 0.949 197 S CB 0.723 63.934 63.200 0.019 0.000 0.829 197 S HN 0.821 nan 8.310 nan 0.000 0.479 198 A N 1.634 124.476 122.820 0.037 0.000 1.972 198 A HA 0.289 4.593 4.320 -0.027 0.000 0.219 198 A C 0.851 178.477 177.584 0.070 0.000 1.169 198 A CA 0.758 52.814 52.037 0.031 0.000 0.635 198 A CB -0.375 18.636 19.000 0.018 0.000 0.810 198 A HN 0.612 nan 8.150 nan 0.000 0.446 199 L N -1.474 119.796 121.223 0.079 0.000 2.333 199 L HA 0.651 4.975 4.340 -0.027 0.000 0.269 199 L C 0.520 177.420 176.870 0.051 0.000 1.010 199 L CA -0.953 53.929 54.840 0.071 0.000 0.818 199 L CB 1.697 43.799 42.059 0.071 0.000 1.306 199 L HN 0.177 nan 8.230 nan 0.000 0.430 200 A N 1.020 123.862 122.820 0.036 0.000 2.406 200 A HA 0.463 4.767 4.320 -0.027 0.000 0.243 200 A C 1.224 178.821 177.584 0.022 0.000 1.082 200 A CA 0.507 52.558 52.037 0.024 0.000 0.786 200 A CB 0.448 19.457 19.000 0.014 0.000 1.029 200 A HN 0.970 nan 8.150 nan 0.000 0.495 201 A N 1.730 124.560 122.820 0.016 0.000 1.892 201 A HA -0.068 4.236 4.320 -0.027 0.000 0.218 201 A C -0.112 177.472 177.584 -0.000 0.000 1.188 201 A CA 2.195 54.240 52.037 0.014 0.000 0.631 201 A CB -1.833 17.172 19.000 0.009 0.000 0.822 201 A HN 0.644 nan 8.150 nan 0.000 0.447 202 P HA -0.146 nan 4.420 nan 0.000 0.215 202 P C 1.360 178.627 177.300 -0.054 0.000 1.157 202 P CA 1.490 64.569 63.100 -0.036 0.000 0.868 202 P CB -0.083 31.598 31.700 -0.033 0.000 0.788 203 Q N -0.901 118.876 119.800 -0.038 0.000 2.079 203 Q HA -0.116 4.208 4.340 -0.027 0.000 0.200 203 Q C 2.345 178.342 176.000 -0.006 0.000 0.974 203 Q CA 1.345 57.118 55.803 -0.050 0.000 0.840 203 Q CB -0.673 28.049 28.738 -0.027 0.000 0.898 203 Q HN 0.136 nan 8.270 nan 0.000 0.430 204 R N 0.051 120.576 120.500 0.042 0.000 2.083 204 R HA -0.244 4.080 4.340 -0.027 0.000 0.237 204 R C 2.114 178.469 176.300 0.093 0.000 1.137 204 R CA 1.748 57.918 56.100 0.117 0.000 0.951 204 R CB -0.046 30.315 30.300 0.102 0.000 0.851 204 R HN 0.183 nan 8.270 nan 0.000 0.434 205 Q N 0.414 120.220 119.800 0.010 0.000 2.119 205 Q HA -0.201 4.123 4.340 -0.027 0.000 0.201 205 Q C 1.910 177.841 176.000 -0.115 0.000 0.972 205 Q CA 1.904 57.684 55.803 -0.039 0.000 0.847 205 Q CB -0.135 28.568 28.738 -0.059 0.000 0.903 205 Q HN 0.309 nan 8.270 nan 0.000 0.433 206 Q N -0.914 118.771 119.800 -0.191 0.000 2.084 206 Q HA -0.125 4.199 4.340 -0.027 0.000 0.202 206 Q C 1.628 177.353 176.000 -0.457 0.000 0.978 206 Q CA 1.524 57.050 55.803 -0.462 0.000 0.844 206 Q CB -0.627 27.740 28.738 -0.618 0.000 0.898 206 Q HN 0.463 nan 8.270 nan 0.000 0.426 207 F N -0.383 119.392 119.950 -0.293 0.000 2.102 207 F HA -0.139 4.373 4.527 -0.024 0.000 0.298 207 F C 1.914 177.748 175.800 0.057 0.000 1.105 207 F CA 1.176 59.157 58.000 -0.031 0.000 1.239 207 F CB -0.732 38.307 39.000 0.066 0.000 0.991 207 F HN -0.026 nan 8.300 nan 0.000 0.474 208 V N 0.638 120.531 119.914 -0.035 0.000 2.287 208 V HA -0.331 3.773 4.120 -0.027 0.000 0.248 208 V C 2.209 178.264 176.094 -0.065 0.000 1.053 208 V CA 2.328 64.586 62.300 -0.069 0.000 1.027 208 V CB -0.753 31.093 31.823 0.038 0.000 0.646 208 V HN 0.243 nan 8.190 nan 0.000 0.447 209 D N -1.217 119.128 120.400 -0.092 0.000 2.149 209 D HA -0.182 4.442 4.640 -0.027 0.000 0.198 209 D C 1.939 178.271 176.300 0.054 0.000 0.990 209 D CA 1.092 55.049 54.000 -0.072 0.000 0.839 209 D CB -0.247 40.470 40.800 -0.139 0.000 0.948 209 D HN 0.505 nan 8.370 nan 0.000 0.460 210 W N 1.080 122.368 121.300 -0.021 0.000 2.355 210 W HA -0.001 4.642 4.660 -0.030 0.000 0.309 210 W C 2.359 178.828 176.519 -0.083 0.000 1.206 210 W CA 0.263 57.596 57.345 -0.020 0.000 1.284 210 W CB -1.141 28.349 29.460 0.050 0.000 1.145 210 W HN 0.050 nan 8.180 nan 0.000 0.502 211 L N 0.225 121.490 121.223 0.069 0.000 2.046 211 L HA -0.231 4.093 4.340 -0.027 0.000 0.208 211 L C 2.402 179.261 176.870 -0.018 0.000 1.077 211 L CA 1.463 56.268 54.840 -0.058 0.000 0.747 211 L CB -0.855 41.085 42.059 -0.199 0.000 0.896 211 L HN -0.087 nan 8.230 nan 0.000 0.432 212 K N -0.132 120.274 120.400 0.010 0.000 2.147 212 K HA -0.097 4.207 4.320 -0.027 0.000 0.205 212 K C 1.810 178.409 176.600 -0.001 0.000 1.049 212 K CA 1.196 57.491 56.287 0.012 0.000 0.936 212 K CB -0.318 32.175 32.500 -0.012 0.000 0.722 212 K HN 0.393 nan 8.250 nan 0.000 0.446 213 G N 1.074 109.885 108.800 0.018 0.000 3.088 213 G HA2 -0.105 3.839 3.960 -0.027 0.000 0.212 213 G HA3 -0.105 3.839 3.960 -0.027 0.000 0.212 213 G C 0.155 175.019 174.900 -0.061 0.000 1.173 213 G CA -0.399 44.705 45.100 0.005 0.000 0.779 213 G HN 0.167 nan 8.290 nan 0.000 0.540 214 N N 0.897 119.545 118.700 -0.086 0.000 2.407 214 N HA 0.046 4.770 4.740 -0.027 0.000 0.250 214 N C 1.637 177.022 175.510 -0.207 0.000 1.236 214 N CA 1.034 53.984 53.050 -0.166 0.000 0.879 214 N CB 1.074 39.467 38.487 -0.157 0.000 1.088 214 N HN 0.050 nan 8.380 nan 0.000 0.450 215 T N -2.030 112.329 114.554 -0.324 0.000 3.023 215 T HA 0.009 4.343 4.350 -0.027 0.000 0.253 215 T C 1.296 175.863 174.700 -0.222 0.000 1.038 215 T CA 0.692 62.609 62.100 -0.305 0.000 0.962 215 T CB -0.460 68.113 68.868 -0.492 0.000 1.018 215 T HN 0.552 nan 8.240 nan 0.000 0.521 216 T N -1.905 112.522 114.554 -0.212 0.000 3.086 216 T HA 0.360 4.694 4.350 -0.027 0.000 0.250 216 T C 1.661 176.291 174.700 -0.116 0.000 1.074 216 T CA 0.378 62.393 62.100 -0.142 0.000 0.988 216 T CB -0.036 68.745 68.868 -0.144 0.000 0.988 216 T HN 0.381 nan 8.240 nan 0.000 0.530 217 G N 0.919 109.634 108.800 -0.143 0.000 3.690 217 G HA2 0.164 4.108 3.960 -0.027 0.000 0.283 217 G HA3 0.164 4.108 3.960 -0.027 0.000 0.283 217 G C 0.897 175.704 174.900 -0.155 0.000 1.057 217 G CA -0.484 44.535 45.100 -0.134 0.000 0.821 217 G HN 0.300 nan 8.290 nan 0.000 0.526 218 N N 0.931 119.491 118.700 -0.233 0.000 2.443 218 N HA -0.052 4.672 4.740 -0.027 0.000 0.184 218 N C 0.993 176.209 175.510 -0.489 0.000 1.037 218 N CA 0.753 53.576 53.050 -0.379 0.000 0.896 218 N CB -0.020 38.178 38.487 -0.481 0.000 0.959 218 N HN 0.423 nan 8.380 nan 0.000 0.442 219 H N -0.825 118.213 119.070 -0.053 0.000 2.542 219 H HA 0.309 4.849 4.556 -0.027 0.000 0.283 219 H C 0.924 176.219 175.328 -0.055 0.000 1.059 219 H CA -0.093 55.926 56.048 -0.049 0.000 1.162 219 H CB 1.136 30.875 29.762 -0.038 0.000 1.539 219 H HN 0.169 nan 8.280 nan 0.000 0.543 220 R N -0.323 120.171 120.500 -0.011 0.000 2.188 220 R HA 0.317 4.641 4.340 -0.027 0.000 0.118 220 R C 1.809 178.081 176.300 -0.046 0.000 1.695 220 R CA -0.650 55.431 56.100 -0.031 0.000 1.482 220 R CB 0.202 30.467 30.300 -0.058 0.000 1.232 220 R HN -0.082 nan 8.270 nan 0.000 0.459 221 I N 1.668 122.207 120.570 -0.052 0.000 2.264 221 I HA -0.277 3.877 4.170 -0.027 0.000 0.248 221 I C 2.471 178.569 176.117 -0.032 0.000 1.111 221 I CA 1.460 62.742 61.300 -0.030 0.000 1.382 221 I CB -0.300 37.692 38.000 -0.014 0.000 1.060 221 I HN 0.283 nan 8.210 nan 0.000 0.418 222 R N 0.698 121.167 120.500 -0.050 0.000 2.105 222 R HA -0.161 4.162 4.340 -0.027 0.000 0.239 222 R C 2.263 178.512 176.300 -0.086 0.000 1.135 222 R CA 1.495 57.559 56.100 -0.061 0.000 0.967 222 R CB -0.459 29.789 30.300 -0.087 0.000 0.861 222 R HN 0.386 nan 8.270 nan 0.000 0.442 223 A N 0.519 123.289 122.820 -0.084 0.000 2.209 223 A HA 0.099 4.403 4.320 -0.027 0.000 0.212 223 A C 1.969 179.501 177.584 -0.087 0.000 1.158 223 A CA 1.137 53.127 52.037 -0.079 0.000 0.742 223 A CB -0.111 18.867 19.000 -0.037 0.000 0.790 223 A HN 0.359 nan 8.150 nan 0.000 0.472 224 A N -0.510 122.260 122.820 -0.084 0.000 2.238 224 A HA 0.459 4.763 4.320 -0.027 0.000 0.210 224 A C 0.860 178.343 177.584 -0.167 0.000 1.179 224 A CA 0.843 52.824 52.037 -0.093 0.000 0.827 224 A CB -0.498 18.474 19.000 -0.046 0.000 0.856 224 A HN 1.069 nan 8.150 nan 0.000 0.488 225 V N -4.419 115.361 119.914 -0.224 0.000 3.040 225 V HA 0.689 4.793 4.120 -0.027 0.000 0.312 225 V C -3.278 172.499 176.094 -0.530 0.000 1.115 225 V CA -2.802 59.216 62.300 -0.470 0.000 0.998 225 V CB 1.271 32.919 31.823 -0.292 0.000 1.042 225 V HN 0.024 nan 8.190 nan 0.000 0.433 226 P HA 0.310 nan 4.420 nan 0.000 0.270 226 P C 0.776 177.872 177.300 -0.341 0.000 1.223 226 P CA 0.428 63.174 63.100 -0.589 0.000 0.785 226 P CB 0.716 31.970 31.700 -0.743 0.000 0.923 227 A N 1.944 124.658 122.820 -0.178 0.000 2.019 227 A HA -0.166 4.138 4.320 -0.027 0.000 0.219 227 A C 1.372 178.953 177.584 -0.005 0.000 1.164 227 A CA 1.908 53.898 52.037 -0.078 0.000 0.644 227 A CB -0.992 17.973 19.000 -0.058 0.000 0.805 227 A HN 0.674 nan 8.150 nan 0.000 0.449 228 D N -2.503 117.920 120.400 0.038 0.000 2.363 228 D HA 0.025 4.648 4.640 -0.027 0.000 0.214 228 D C -0.453 176.044 176.300 0.328 0.000 1.093 228 D CA -0.481 53.604 54.000 0.142 0.000 0.837 228 D CB -0.365 40.507 40.800 0.120 0.000 0.948 228 D HN 0.356 nan 8.370 nan 0.000 0.507 229 W N 1.952 123.271 121.300 0.032 0.000 2.322 229 W HA 0.654 5.297 4.660 -0.028 0.000 0.307 229 W C 0.432 177.006 176.519 0.090 0.000 1.220 229 W CA -2.024 55.364 57.345 0.071 0.000 1.210 229 W CB 0.392 29.896 29.460 0.073 0.000 1.223 229 W HN -0.043 nan 8.180 nan 0.000 0.511 230 A N 3.214 126.223 122.820 0.316 0.000 2.546 230 A HA 0.466 4.770 4.320 -0.027 0.000 0.243 230 A C -0.450 177.394 177.584 0.433 0.000 1.063 230 A CA -0.005 52.177 52.037 0.243 0.000 0.757 230 A CB 0.128 19.137 19.000 0.015 0.000 0.991 230 A HN 0.455 nan 8.150 nan 0.000 0.503 231 V N 1.794 121.889 119.914 0.301 0.000 2.760 231 V HA 0.722 4.825 4.120 -0.027 0.000 0.309 231 V C 0.518 176.747 176.094 0.224 0.000 1.077 231 V CA -0.053 62.421 62.300 0.290 0.000 0.910 231 V CB 2.240 34.157 31.823 0.157 0.000 1.008 231 V HN 1.285 nan 8.190 nan 0.000 0.424 232 G N 2.586 111.530 108.800 0.241 0.000 2.530 232 G HA2 0.764 4.708 3.960 -0.027 0.000 0.316 232 G HA3 0.764 4.708 3.960 -0.027 0.000 0.316 232 G C -1.492 173.421 174.900 0.021 0.000 1.298 232 G CA -0.290 44.875 45.100 0.108 0.000 0.948 232 G HN 0.780 nan 8.290 nan 0.000 0.486 233 D N 0.213 120.577 120.400 -0.059 0.000 2.596 233 D HA 0.609 5.233 4.640 -0.027 0.000 0.262 233 D C -1.332 174.805 176.300 -0.271 0.000 1.210 233 D CA -0.862 53.055 54.000 -0.138 0.000 0.873 233 D CB 2.712 43.435 40.800 -0.128 0.000 1.408 233 D HN 0.331 nan 8.370 nan 0.000 0.441 234 K N 0.265 120.345 120.400 -0.533 0.000 2.513 234 K HA 0.447 4.751 4.320 -0.027 0.000 0.251 234 K C -0.961 175.240 176.600 -0.665 0.000 0.939 234 K CA -0.347 55.569 56.287 -0.618 0.000 0.793 234 K CB 1.732 33.781 32.500 -0.753 0.000 1.241 234 K HN 0.618 nan 8.250 nan 0.000 0.431 235 T N -0.251 114.058 114.554 -0.408 0.000 2.936 235 T HA 0.861 5.194 4.350 -0.027 0.000 0.282 235 T C 0.165 174.706 174.700 -0.266 0.000 1.003 235 T CA -0.769 61.135 62.100 -0.328 0.000 1.005 235 T CB 1.648 70.378 68.868 -0.231 0.000 1.097 235 T HN 0.586 nan 8.240 nan 0.000 0.532 236 G N -0.144 108.517 108.800 -0.231 0.000 2.701 236 G HA2 0.571 4.515 3.960 -0.027 0.000 0.300 236 G HA3 0.571 4.515 3.960 -0.027 0.000 0.300 236 G C -1.087 173.709 174.900 -0.172 0.000 1.410 236 G CA -0.883 44.132 45.100 -0.143 0.000 1.014 236 G HN 0.836 nan 8.290 nan 0.000 0.509 237 T N 1.566 116.016 114.554 -0.173 0.000 3.160 237 T HA 0.139 4.473 4.350 -0.027 0.000 0.346 237 T C 0.852 175.429 174.700 -0.205 0.000 1.027 237 T CA -0.386 61.547 62.100 -0.278 0.000 1.287 237 T CB 0.473 69.083 68.868 -0.430 0.000 0.997 237 T HN 0.560 nan 8.240 nan 0.000 0.518 238 c N 1.111 119.658 118.600 -0.089 0.000 2.411 238 c HA 0.190 4.743 4.570 -0.027 0.000 0.279 238 c C 2.457 176.522 174.090 -0.043 0.000 1.288 238 c CA 1.492 57.810 56.329 -0.018 0.000 1.764 238 c CB -1.153 41.402 42.510 0.076 0.000 1.974 238 c HN 1.216 nan 8.230 nan 0.000 0.498 239 G N -0.664 108.093 108.800 -0.071 0.000 2.175 239 G HA2 -0.168 3.775 3.960 -0.027 0.000 0.244 239 G HA3 -0.168 3.775 3.960 -0.027 0.000 0.244 239 G C 0.107 175.023 174.900 0.026 0.000 0.982 239 G CA 0.620 45.694 45.100 -0.042 0.000 0.641 239 G HN 1.265 nan 8.290 nan 0.000 0.527 240 V N -5.239 114.712 119.914 0.062 0.000 3.159 240 V HA 0.781 4.885 4.120 -0.027 0.000 0.308 240 V C 0.737 176.918 176.094 0.144 0.000 1.190 240 V CA -0.842 61.480 62.300 0.037 0.000 1.037 240 V CB 1.300 33.153 31.823 0.050 0.000 1.060 240 V HN 1.151 nan 8.190 nan 0.000 0.437 241 Y N 1.030 121.369 120.300 0.066 0.000 3.491 241 Y HA -0.137 4.398 4.550 -0.025 0.000 0.215 241 Y C 1.723 177.691 175.900 0.113 0.000 1.219 241 Y CA 1.592 59.733 58.100 0.068 0.000 1.485 241 Y CB -1.344 37.153 38.460 0.061 0.000 1.450 241 Y HN 1.963 nan 8.280 nan 0.000 0.603 242 G N 0.531 109.460 108.800 0.214 0.000 2.416 242 G HA2 -0.306 3.638 3.960 -0.027 0.000 0.301 242 G HA3 -0.306 3.638 3.960 -0.027 0.000 0.301 242 G C 0.079 175.227 174.900 0.413 0.000 0.985 242 G CA 0.847 46.136 45.100 0.315 0.000 0.934 242 G HN 0.509 nan 8.290 nan 0.000 0.513 243 T N 0.361 115.097 114.554 0.303 0.000 2.770 243 T HA 0.740 5.074 4.350 -0.027 0.000 0.297 243 T C 0.352 175.138 174.700 0.143 0.000 0.997 243 T CA 0.527 62.789 62.100 0.269 0.000 0.949 243 T CB 1.563 70.582 68.868 0.253 0.000 0.941 243 T HN 1.481 nan 8.240 nan 0.000 0.457 244 A N 4.291 127.176 122.820 0.107 0.000 2.599 244 A HA 0.901 5.204 4.320 -0.027 0.000 0.290 244 A C -1.177 176.317 177.584 -0.150 0.000 1.101 244 A CA -1.172 50.833 52.037 -0.054 0.000 0.674 244 A CB 1.619 20.572 19.000 -0.080 0.000 1.277 244 A HN 0.879 nan 8.150 nan 0.000 0.419 245 N N -0.175 118.352 118.700 -0.289 0.000 3.227 245 N HA 0.668 5.392 4.740 -0.027 0.000 0.241 245 N C -1.848 173.393 175.510 -0.447 0.000 1.480 245 N CA -0.494 52.228 53.050 -0.547 0.000 0.886 245 N CB 1.495 39.220 38.487 -1.270 0.000 1.406 245 N HN 0.584 nan 8.380 nan 0.000 0.514 246 D N -1.874 118.253 120.400 -0.456 0.000 2.769 246 D HA 0.426 5.049 4.640 -0.027 0.000 0.219 246 D C -1.897 174.322 176.300 -0.134 0.000 1.245 246 D CA -0.395 53.418 54.000 -0.312 0.000 0.801 246 D CB 1.264 41.943 40.800 -0.201 0.000 1.598 246 D HN 0.581 nan 8.370 nan 0.000 0.485 247 Y N 0.289 120.555 120.300 -0.057 0.000 2.545 247 Y HA 0.952 5.488 4.550 -0.024 0.000 0.348 247 Y C -1.086 174.805 175.900 -0.015 0.000 1.002 247 Y CA -1.217 56.901 58.100 0.029 0.000 1.039 247 Y CB 1.663 40.212 38.460 0.149 0.000 1.271 247 Y HN 0.505 nan 8.280 nan 0.000 0.467 248 A N 1.302 124.268 122.820 0.244 0.000 2.612 248 A HA 0.704 5.007 4.320 -0.027 0.000 0.293 248 A C -2.113 175.490 177.584 0.033 0.000 1.075 248 A CA -0.851 51.249 52.037 0.104 0.000 0.680 248 A CB 1.455 20.477 19.000 0.037 0.000 1.279 248 A HN 0.731 nan 8.150 nan 0.000 0.411 249 V N 1.014 120.895 119.914 -0.054 0.000 2.435 249 V HA 0.599 4.703 4.120 -0.027 0.000 0.290 249 V C -0.433 175.465 176.094 -0.327 0.000 1.030 249 V CA -0.492 61.626 62.300 -0.303 0.000 0.881 249 V CB 1.392 32.924 31.823 -0.485 0.000 0.983 249 V HN 0.701 nan 8.190 nan 0.000 0.445 250 V N 3.716 123.395 119.914 -0.392 0.000 2.540 250 V HA 0.457 4.560 4.120 -0.027 0.000 0.302 250 V C -0.887 175.034 176.094 -0.289 0.000 1.035 250 V CA -0.637 61.593 62.300 -0.116 0.000 0.873 250 V CB 2.296 34.147 31.823 0.046 0.000 0.992 250 V HN 0.853 nan 8.190 nan 0.000 0.428 251 W N 5.489 126.776 121.300 -0.021 0.000 2.299 251 W HA 0.387 5.031 4.660 -0.027 0.000 0.319 251 W C -2.575 173.719 176.519 -0.375 0.000 1.008 251 W CA -1.645 55.614 57.345 -0.144 0.000 1.384 251 W CB 1.847 31.255 29.460 -0.088 0.000 1.220 251 W HN 0.401 nan 8.180 nan 0.000 0.402 255 G N 2.997 111.728 108.800 -0.115 0.000 2.159 255 G HA2 -0.238 3.706 3.960 -0.027 0.000 0.256 255 G HA3 -0.238 3.706 3.960 -0.027 0.000 0.256 255 G C -0.001 174.850 174.900 -0.081 0.000 0.977 255 G CA 0.636 45.692 45.100 -0.073 0.000 0.652 255 G HN 0.978 nan 8.290 nan 0.000 0.531 256 R N -1.005 119.425 120.500 -0.117 0.000 2.869 256 R HA 0.866 5.190 4.340 -0.027 0.000 0.263 256 R C 0.308 176.563 176.300 -0.076 0.000 1.066 256 R CA -0.433 55.607 56.100 -0.100 0.000 0.960 256 R CB 0.756 30.979 30.300 -0.127 0.000 1.221 256 R HN 1.018 nan 8.270 nan 0.000 0.474 257 A N 1.849 124.628 122.820 -0.069 0.000 2.483 257 A HA 0.343 4.647 4.320 -0.027 0.000 0.238 257 A C -1.964 175.529 177.584 -0.152 0.000 1.070 257 A CA -1.162 50.838 52.037 -0.063 0.000 0.770 257 A CB -0.442 18.524 19.000 -0.057 0.000 1.008 257 A HN 0.600 nan 8.150 nan 0.000 0.497 258 P HA 0.228 nan 4.420 nan 0.000 0.272 258 P C -0.706 176.382 177.300 -0.353 0.000 1.223 258 P CA -0.022 62.767 63.100 -0.517 0.000 0.784 258 P CB 0.525 31.598 31.700 -1.046 0.000 0.923 259 I N 1.784 122.148 120.570 -0.343 0.000 2.392 259 I HA 0.267 4.421 4.170 -0.027 0.000 0.295 259 I C 0.284 176.269 176.117 -0.220 0.000 0.985 259 I CA -0.905 60.267 61.300 -0.213 0.000 1.221 259 I CB 1.346 39.269 38.000 -0.128 0.000 1.366 259 I HN 0.052 nan 8.210 nan 0.000 0.467 260 V N 7.114 126.944 119.914 -0.140 0.000 2.459 260 V HA 0.636 4.740 4.120 -0.027 0.000 0.295 260 V C -0.011 176.079 176.094 -0.007 0.000 1.029 260 V CA -0.631 61.622 62.300 -0.078 0.000 0.874 260 V CB 1.937 33.736 31.823 -0.040 0.000 0.985 260 V HN 0.670 nan 8.190 nan 0.000 0.438 261 L N 2.474 123.726 121.223 0.047 0.000 2.540 261 L HA 1.105 5.428 4.340 -0.027 0.000 0.256 261 L C -0.851 176.126 176.870 0.179 0.000 1.001 261 L CA -0.832 54.063 54.840 0.091 0.000 0.843 261 L CB 2.321 44.410 42.059 0.051 0.000 1.436 261 L HN 0.649 nan 8.230 nan 0.000 0.410 262 A N 1.601 124.550 122.820 0.215 0.000 2.393 262 A HA 0.857 5.161 4.320 -0.027 0.000 0.306 262 A C -1.277 176.450 177.584 0.239 0.000 1.050 262 A CA -0.604 51.627 52.037 0.323 0.000 0.724 262 A CB 2.115 21.362 19.000 0.412 0.000 1.248 262 A HN 0.603 nan 8.150 nan 0.000 0.424 263 V N 2.829 122.847 119.914 0.173 0.000 2.482 263 V HA 0.476 4.580 4.120 -0.027 0.000 0.295 263 V C -1.525 174.496 176.094 -0.121 0.000 1.026 263 V CA -0.352 61.967 62.300 0.032 0.000 0.856 263 V CB 1.032 32.839 31.823 -0.026 0.000 1.001 263 V HN 0.803 nan 8.190 nan 0.000 0.424 264 Y N 2.232 122.345 120.300 -0.312 0.000 2.446 264 Y HA 0.761 5.298 4.550 -0.022 0.000 0.345 264 Y C 0.548 176.218 175.900 -0.384 0.000 0.984 264 Y CA -0.635 57.216 58.100 -0.414 0.000 1.058 264 Y CB 2.568 40.585 38.460 -0.738 0.000 1.220 264 Y HN 0.716 nan 8.280 nan 0.000 0.455 265 T N 0.887 115.493 114.554 0.086 0.000 2.906 265 T HA 0.947 5.281 4.350 -0.027 0.000 0.295 265 T C -0.859 174.191 174.700 0.583 0.000 1.075 265 T CA -1.039 61.265 62.100 0.340 0.000 1.005 265 T CB 2.528 71.467 68.868 0.117 0.000 1.136 265 T HN 0.850 nan 8.240 nan 0.000 0.498 266 R N 0.365 121.243 120.500 0.630 0.000 2.752 266 R HA 0.900 5.224 4.340 -0.027 0.000 0.271 266 R C -1.718 174.804 176.300 0.370 0.000 1.026 266 R CA -1.401 54.962 56.100 0.438 0.000 0.901 266 R CB 1.267 31.725 30.300 0.263 0.000 1.243 266 R HN 1.054 nan 8.270 nan 0.000 0.463 267 A N 0.404 123.369 122.820 0.243 0.000 2.606 267 A HA 0.610 4.914 4.320 -0.027 0.000 0.293 267 A C -2.540 175.143 177.584 0.165 0.000 1.082 267 A CA -1.402 50.703 52.037 0.114 0.000 0.685 267 A CB 1.865 20.841 19.000 -0.039 0.000 1.284 267 A HN 0.637 nan 8.150 nan 0.000 0.408 268 P HA 0.026 nan 4.420 nan 0.000 0.231 268 P C -0.305 177.144 177.300 0.248 0.000 1.168 268 P CA 0.657 63.840 63.100 0.139 0.000 0.779 268 P CB 0.138 31.873 31.700 0.058 0.000 0.844 269 N N 0.497 119.289 118.700 0.153 0.000 2.405 269 N HA 0.099 4.823 4.740 -0.027 0.000 0.299 269 N C 0.926 176.255 175.510 -0.302 0.000 1.075 269 N CA -0.484 52.581 53.050 0.024 0.000 0.884 269 N CB 2.162 40.627 38.487 -0.037 0.000 1.194 269 N HN -0.072 nan 8.380 nan 0.000 0.491 270 K N 0.825 120.809 120.400 -0.693 0.000 2.113 270 K HA -0.144 4.160 4.320 -0.027 0.000 0.208 270 K C 0.007 176.281 176.600 -0.544 0.000 1.047 270 K CA 1.509 57.049 56.287 -1.245 0.000 0.928 270 K CB 0.190 32.229 32.500 -0.770 0.000 0.716 270 K HN 0.414 nan 8.250 nan 0.000 0.446 271 D N 1.101 121.332 120.400 -0.283 0.000 2.340 271 D HA -0.020 4.604 4.640 -0.027 0.000 0.220 271 D C -0.441 175.802 176.300 -0.096 0.000 1.039 271 D CA 0.349 54.261 54.000 -0.146 0.000 0.866 271 D CB -0.099 40.644 40.800 -0.094 0.000 0.913 271 D HN 0.190 nan 8.370 nan 0.000 0.523 272 D N 1.679 122.017 120.400 -0.104 0.000 2.458 272 D HA 0.020 4.644 4.640 -0.027 0.000 0.243 272 D C 0.562 176.862 176.300 -0.000 0.000 1.146 272 D CA 0.488 54.450 54.000 -0.063 0.000 0.877 272 D CB 0.887 41.642 40.800 -0.076 0.000 1.176 272 D HN -0.001 nan 8.370 nan 0.000 0.461 273 K N 1.690 122.099 120.400 0.015 0.000 2.218 273 K HA 0.161 4.465 4.320 -0.027 0.000 0.276 273 K C 0.441 177.153 176.600 0.188 0.000 1.022 273 K CA -0.611 55.721 56.287 0.074 0.000 0.946 273 K CB 0.677 33.182 32.500 0.009 0.000 1.000 273 K HN 0.558 nan 8.250 nan 0.000 0.468 274 H N -1.064 118.098 119.070 0.153 0.000 2.730 274 H HA 0.220 4.760 4.556 -0.026 0.000 0.376 274 H C -0.516 174.924 175.328 0.188 0.000 1.299 274 H CA -0.617 55.563 56.048 0.220 0.000 1.447 274 H CB 0.990 30.818 29.762 0.109 0.000 1.493 274 H HN 0.340 nan 8.280 nan 0.000 0.619 275 S N 0.373 116.096 115.700 0.039 0.000 2.672 275 S HA 0.140 4.593 4.470 -0.027 0.000 0.291 275 S C 0.402 174.954 174.600 -0.080 0.000 1.145 275 S CA -0.785 57.346 58.200 -0.116 0.000 1.013 275 S CB 1.123 64.302 63.200 -0.035 0.000 1.017 275 S HN 0.847 nan 8.310 nan 0.000 0.487 276 E N 3.217 123.374 120.200 -0.071 0.000 2.106 276 E HA -0.081 4.253 4.350 -0.027 0.000 0.192 276 E C 2.169 178.744 176.600 -0.043 0.000 0.984 276 E CA 1.115 57.511 56.400 -0.007 0.000 0.806 276 E CB -0.137 29.581 29.700 0.030 0.000 0.750 276 E HN 0.772 nan 8.360 nan 0.000 0.458 277 A N 1.340 124.123 122.820 -0.062 0.000 1.940 277 A HA -0.155 4.149 4.320 -0.027 0.000 0.219 277 A C 2.523 180.062 177.584 -0.075 0.000 1.176 277 A CA 1.248 53.252 52.037 -0.055 0.000 0.631 277 A CB -0.654 18.317 19.000 -0.048 0.000 0.814 277 A HN 0.115 nan 8.150 nan 0.000 0.446 278 V N -0.003 119.835 119.914 -0.126 0.000 2.427 278 V HA -0.226 3.877 4.120 -0.027 0.000 0.248 278 V C 2.365 178.365 176.094 -0.157 0.000 1.051 278 V CA 1.808 63.999 62.300 -0.182 0.000 1.048 278 V CB -0.623 30.950 31.823 -0.415 0.000 0.666 278 V HN 0.570 nan 8.190 nan 0.000 0.456 279 I N 0.488 120.969 120.570 -0.150 0.000 2.252 279 I HA -0.204 3.949 4.170 -0.027 0.000 0.245 279 I C 2.684 178.766 176.117 -0.058 0.000 1.102 279 I CA 1.414 62.650 61.300 -0.107 0.000 1.385 279 I CB -0.570 37.367 38.000 -0.105 0.000 1.064 279 I HN 0.280 nan 8.210 nan 0.000 0.414 280 A N 0.800 123.590 122.820 -0.050 0.000 1.902 280 A HA -0.186 4.118 4.320 -0.027 0.000 0.217 280 A C 2.530 180.092 177.584 -0.036 0.000 1.181 280 A CA 1.974 53.989 52.037 -0.036 0.000 0.623 280 A CB -0.832 18.150 19.000 -0.029 0.000 0.818 280 A HN 0.437 nan 8.150 nan 0.000 0.443 281 A N -0.285 122.509 122.820 -0.044 0.000 1.898 281 A HA 0.209 4.513 4.320 -0.027 0.000 0.216 281 A C 2.497 180.061 177.584 -0.034 0.000 1.181 281 A CA 1.968 53.976 52.037 -0.050 0.000 0.620 281 A CB -0.971 17.995 19.000 -0.057 0.000 0.819 281 A HN 1.044 nan 8.150 nan 0.000 0.442 282 A N -0.099 122.728 122.820 0.012 0.000 1.933 282 A HA 0.185 4.489 4.320 -0.027 0.000 0.218 282 A C 2.487 180.166 177.584 0.157 0.000 1.175 282 A CA 1.965 54.090 52.037 0.146 0.000 0.628 282 A CB -0.974 18.130 19.000 0.172 0.000 0.814 282 A HN 1.022 nan 8.150 nan 0.000 0.444 283 A N -0.084 122.777 122.820 0.067 0.000 1.883 283 A HA -0.194 4.110 4.320 -0.027 0.000 0.217 283 A C 2.259 179.869 177.584 0.043 0.000 1.186 283 A CA 1.596 53.668 52.037 0.057 0.000 0.624 283 A CB -0.499 18.513 19.000 0.021 0.000 0.822 283 A HN 0.546 nan 8.150 nan 0.000 0.444 284 R N -0.686 119.815 120.500 0.001 0.000 2.081 284 R HA -0.060 4.264 4.340 -0.027 0.000 0.235 284 R C 2.109 178.388 176.300 -0.035 0.000 1.131 284 R CA 1.458 57.544 56.100 -0.023 0.000 0.960 284 R CB -0.552 29.717 30.300 -0.053 0.000 0.856 284 R HN 0.524 nan 8.270 nan 0.000 0.436 285 L N 0.081 121.256 121.223 -0.080 0.000 2.046 285 L HA -0.179 4.144 4.340 -0.027 0.000 0.208 285 L C 2.703 179.549 176.870 -0.041 0.000 1.077 285 L CA 1.285 56.010 54.840 -0.190 0.000 0.747 285 L CB -0.601 41.116 42.059 -0.570 0.000 0.896 285 L HN 0.257 nan 8.230 nan 0.000 0.432 286 A N 0.160 123.064 122.820 0.141 0.000 1.877 286 A HA -0.165 4.139 4.320 -0.027 0.000 0.216 286 A C 2.237 179.874 177.584 0.089 0.000 1.186 286 A CA 1.419 53.579 52.037 0.205 0.000 0.620 286 A CB -0.687 18.431 19.000 0.196 0.000 0.822 286 A HN 0.348 nan 8.150 nan 0.000 0.443 287 L N -0.952 120.312 121.223 0.068 0.000 2.017 287 L HA -0.194 4.130 4.340 -0.027 0.000 0.208 287 L C 2.671 179.572 176.870 0.051 0.000 1.073 287 L CA 1.700 56.580 54.840 0.068 0.000 0.745 287 L CB -0.550 41.573 42.059 0.106 0.000 0.894 287 L HN 0.440 nan 8.230 nan 0.000 0.432 288 E N 0.891 121.107 120.200 0.027 0.000 2.097 288 E HA -0.198 4.136 4.350 -0.027 0.000 0.196 288 E C 2.091 178.694 176.600 0.005 0.000 1.000 288 E CA 1.584 57.988 56.400 0.007 0.000 0.804 288 E CB -0.513 29.169 29.700 -0.031 0.000 0.740 288 E HN 0.355 nan 8.360 nan 0.000 0.454 289 G N -0.150 108.656 108.800 0.011 0.000 2.498 289 G HA2 -0.164 3.780 3.960 -0.027 0.000 0.219 289 G HA3 -0.164 3.780 3.960 -0.027 0.000 0.219 289 G C 1.281 176.191 174.900 0.017 0.000 1.119 289 G CA 0.680 45.794 45.100 0.023 0.000 0.766 289 G HN 0.329 nan 8.290 nan 0.000 0.552 290 L N -0.015 121.215 121.223 0.013 0.000 2.607 290 L HA 0.286 4.610 4.340 -0.027 0.000 0.228 290 L C 1.853 178.724 176.870 0.002 0.000 1.123 290 L CA 0.313 55.152 54.840 -0.002 0.000 0.890 290 L CB 0.135 42.185 42.059 -0.015 0.000 1.103 290 L HN 0.307 nan 8.230 nan 0.000 0.468 291 G N 0.799 109.606 108.800 0.013 0.000 2.147 291 G HA2 -0.237 3.707 3.960 -0.027 0.000 0.244 291 G HA3 -0.237 3.707 3.960 -0.027 0.000 0.244 291 G C -0.016 174.905 174.900 0.035 0.000 1.005 291 G CA 0.116 45.226 45.100 0.017 0.000 0.713 291 G HN 0.142 nan 8.290 nan 0.000 0.515 292 V N 2.433 122.382 119.914 0.058 0.000 2.378 292 V HA 0.631 4.735 4.120 -0.027 0.000 0.288 292 V C 0.172 176.374 176.094 0.179 0.000 1.016 292 V CA -0.427 61.946 62.300 0.121 0.000 0.840 292 V CB 1.378 33.262 31.823 0.102 0.000 0.994 292 V HN 0.649 nan 8.190 nan 0.000 0.431 293 N N 2.812 121.646 118.700 0.223 0.000 2.455 293 N HA 0.375 5.099 4.740 -0.027 0.000 0.278 293 N C 0.492 176.088 175.510 0.142 0.000 1.291 293 N CA -0.418 52.721 53.050 0.148 0.000 0.780 293 N CB 2.602 41.122 38.487 0.055 0.000 1.520 293 N HN 0.483 nan 8.380 nan 0.000 0.486 294 G N -0.329 108.419 108.800 -0.086 0.000 3.088 294 G HA2 -0.057 3.887 3.960 -0.027 0.000 0.212 294 G HA3 -0.057 3.887 3.960 -0.027 0.000 0.212 294 G C 0.308 175.137 174.900 -0.119 0.000 1.173 294 G CA 0.028 44.968 45.100 -0.267 0.000 0.779 294 G HN 0.441 nan 8.290 nan 0.000 0.540 295 Q N 1.093 120.872 119.800 -0.035 0.000 2.330 295 Q HA 0.100 4.424 4.340 -0.027 0.000 0.279 295 Q C 0.691 176.692 176.000 0.002 0.000 1.024 295 Q CA 0.326 56.116 55.803 -0.021 0.000 0.900 295 Q CB 0.743 29.478 28.738 -0.006 0.000 1.221 295 Q HN 0.500 nan 8.270 nan 0.000 0.396 296 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 296 Q HA 0.000 4.324 4.340 -0.027 0.000 0.214 296 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 296 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 296 Q HN 0.000 nan 8.270 nan 0.000 0.481