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 1goo_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAQSVDQLIK ARGKVYFGVA TDQNRLTTGK NAAIIQADFG QVTPENSMKW DATA SEQUENCE DATEPSQGNF NFAGADYLVN WAQQNGKLIR GHTLVWHSQL PSWVSSITDK DATA SEQUENCE NTLTNVMKNH ITTLMTRYKG KIRAWDVVNE AFNEDGSLRQ TVFLNVIGED DATA SEQUENCE YIPIAFQTAR AADPNAKLYI NDYNLDSASY PKTQAIVNRV KQWRAAGVPI DATA SEQUENCE DGIGSQTHLS AGQGAGVLQA LPLLASAGTP EVAITELDVA GASPTDYVNV DATA SEQUENCE VNAcLNVQSc VGITVWGVAD PDSWRASTTP LLFDGNFNPK PAYNAIVQDL DATA SEQUENCE Q 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.867 19.000 -0.222 0.000 0.831 3 A N 0.844 123.674 122.820 0.017 0.000 1.883 3 A HA 0.035 4.371 4.320 0.027 0.000 0.217 3 A C 1.012 178.611 177.584 0.026 0.000 1.186 3 A CA 1.439 53.487 52.037 0.018 0.000 0.624 3 A CB -0.330 18.678 19.000 0.012 0.000 0.822 3 A HN 0.758 nan 8.150 nan 0.000 0.444 4 Q N 0.514 120.345 119.800 0.052 0.000 2.279 4 Q HA 0.347 4.703 4.340 0.027 0.000 0.256 4 Q C -0.575 175.464 176.000 0.065 0.000 0.937 4 Q CA 0.018 55.846 55.803 0.041 0.000 0.933 4 Q CB 1.254 30.009 28.738 0.027 0.000 1.189 4 Q HN 0.311 nan 8.270 nan 0.000 0.417 5 S N 1.855 117.550 115.700 -0.008 0.000 2.422 5 S HA 0.191 4.678 4.470 0.027 0.000 0.298 5 S C 1.275 175.780 174.600 -0.158 0.000 1.118 5 S CA -0.659 57.505 58.200 -0.061 0.000 1.083 5 S CB 0.488 63.653 63.200 -0.058 0.000 0.971 5 S HN 0.452 nan 8.310 nan 0.000 0.478 6 V N 2.835 122.546 119.914 -0.337 0.000 2.490 6 V HA -0.064 4.072 4.120 0.027 0.000 0.250 6 V C 1.853 177.822 176.094 -0.207 0.000 1.061 6 V CA 2.227 64.235 62.300 -0.488 0.000 1.064 6 V CB -1.131 30.020 31.823 -1.120 0.000 0.670 6 V HN 0.865 nan 8.190 nan 0.000 0.461 7 D N 0.046 120.375 120.400 -0.118 0.000 2.097 7 D HA -0.236 4.420 4.640 0.027 0.000 0.197 7 D C 2.286 178.631 176.300 0.075 0.000 0.984 7 D CA 1.781 55.850 54.000 0.115 0.000 0.826 7 D CB -0.266 40.626 40.800 0.153 0.000 0.973 7 D HN 0.598 nan 8.370 nan 0.000 0.460 8 Q N -0.314 119.495 119.800 0.015 0.000 2.084 8 Q HA -0.146 4.210 4.340 0.027 0.000 0.202 8 Q C 2.345 178.352 176.000 0.012 0.000 0.978 8 Q CA 1.119 56.932 55.803 0.016 0.000 0.844 8 Q CB -0.103 28.633 28.738 -0.003 0.000 0.898 8 Q HN 0.396 nan 8.270 nan 0.000 0.426 9 L N 0.258 121.473 121.223 -0.013 0.000 2.056 9 L HA -0.165 4.191 4.340 0.027 0.000 0.207 9 L C 2.499 179.380 176.870 0.018 0.000 1.078 9 L CA 0.813 55.645 54.840 -0.013 0.000 0.749 9 L CB -0.292 41.735 42.059 -0.053 0.000 0.901 9 L HN 0.337 nan 8.230 nan 0.000 0.433 10 I N -0.313 120.291 120.570 0.057 0.000 2.546 10 I HA -0.261 3.925 4.170 0.027 0.000 0.255 10 I C 2.403 178.554 176.117 0.057 0.000 1.163 10 I CA 1.175 62.528 61.300 0.089 0.000 1.457 10 I CB 0.052 38.170 38.000 0.197 0.000 1.092 10 I HN 0.229 nan 8.210 nan 0.000 0.434 11 K N 0.577 121.013 120.400 0.061 0.000 2.097 11 K HA -0.097 4.239 4.320 0.027 0.000 0.205 11 K C 2.029 178.647 176.600 0.030 0.000 1.050 11 K CA 1.284 57.600 56.287 0.049 0.000 0.938 11 K CB -0.135 32.401 32.500 0.059 0.000 0.718 11 K HN 0.358 nan 8.250 nan 0.000 0.442 12 A N 1.057 123.891 122.820 0.024 0.000 2.067 12 A HA -0.080 4.256 4.320 0.027 0.000 0.219 12 A C 1.703 179.294 177.584 0.012 0.000 1.158 12 A CA 0.998 53.044 52.037 0.015 0.000 0.661 12 A CB -0.071 18.934 19.000 0.009 0.000 0.801 12 A HN 0.080 nan 8.150 nan 0.000 0.452 13 R N -1.234 119.274 120.500 0.014 0.000 2.310 13 R HA 0.133 4.489 4.340 0.027 0.000 0.202 13 R C 1.268 177.573 176.300 0.007 0.000 0.933 13 R CA 0.740 56.847 56.100 0.010 0.000 1.054 13 R CB -0.421 29.887 30.300 0.013 0.000 0.985 13 R HN 0.814 nan 8.270 nan 0.000 0.489 14 G N 0.673 109.479 108.800 0.009 0.000 2.184 14 G HA2 -0.198 3.778 3.960 0.027 0.000 0.206 14 G HA3 -0.198 3.778 3.960 0.027 0.000 0.206 14 G C 0.057 174.957 174.900 -0.000 0.000 0.995 14 G CA -0.339 44.764 45.100 0.006 0.000 0.651 14 G HN 0.085 nan 8.290 nan 0.000 0.511 15 K N 0.136 120.531 120.400 -0.007 0.000 2.109 15 K HA 0.681 5.017 4.320 0.027 0.000 0.243 15 K C 1.630 178.216 176.600 -0.023 0.000 1.006 15 K CA -0.202 56.061 56.287 -0.041 0.000 0.917 15 K CB 1.294 33.746 32.500 -0.080 0.000 1.081 15 K HN 0.056 nan 8.250 nan 0.000 0.468 16 V N -0.088 119.786 119.914 -0.067 0.000 2.535 16 V HA -0.057 4.079 4.120 0.027 0.000 0.246 16 V C 0.162 176.348 176.094 0.154 0.000 1.045 16 V CA 1.222 63.552 62.300 0.050 0.000 1.058 16 V CB -0.697 31.211 31.823 0.141 0.000 0.689 16 V HN 0.791 nan 8.190 nan 0.000 0.461 17 Y N -3.174 117.171 120.300 0.075 0.000 2.741 17 Y HA 0.629 5.196 4.550 0.028 0.000 0.339 17 Y C -1.544 174.457 175.900 0.167 0.000 1.226 17 Y CA -2.587 55.586 58.100 0.121 0.000 1.072 17 Y CB 1.230 39.749 38.460 0.097 0.000 1.331 17 Y HN -0.114 nan 8.280 nan 0.000 0.453 18 F N 1.571 121.744 119.950 0.371 0.000 2.612 18 F HA 0.778 5.322 4.527 0.029 0.000 0.332 18 F C -0.069 176.068 175.800 0.561 0.000 1.167 18 F CA -0.412 57.808 58.000 0.368 0.000 0.970 18 F CB 1.348 40.491 39.000 0.239 0.000 1.234 18 F HN 1.022 nan 8.300 nan 0.000 0.453 19 G N 3.022 112.266 108.800 0.741 0.000 3.175 19 G HA2 0.743 4.719 3.960 0.027 0.000 0.255 19 G HA3 0.743 4.719 3.960 0.027 0.000 0.255 19 G C -1.431 173.502 174.900 0.055 0.000 1.352 19 G CA -0.559 44.800 45.100 0.432 0.000 1.037 19 G HN 0.907 nan 8.290 nan 0.000 0.556 20 V N -3.787 115.987 119.914 -0.233 0.000 3.147 20 V HA 0.888 5.024 4.120 0.027 0.000 0.306 20 V C -0.021 175.852 176.094 -0.367 0.000 1.209 20 V CA -0.832 61.230 62.300 -0.398 0.000 1.023 20 V CB 1.162 32.518 31.823 -0.778 0.000 1.059 20 V HN 1.660 nan 8.190 nan 0.000 0.435 21 A N 1.032 123.553 122.820 -0.498 0.000 2.340 21 A HA 0.917 5.253 4.320 0.027 0.000 0.268 21 A C 0.181 177.408 177.584 -0.595 0.000 1.100 21 A CA 0.381 51.965 52.037 -0.755 0.000 0.803 21 A CB 1.174 19.162 19.000 -1.686 0.000 1.043 21 A HN 1.822 nan 8.150 nan 0.000 0.488 22 T N -0.310 113.946 114.554 -0.497 0.000 2.658 22 T HA 0.552 4.918 4.350 0.027 0.000 0.305 22 T C -2.124 172.396 174.700 -0.301 0.000 1.551 22 T CA -0.407 61.464 62.100 -0.381 0.000 0.985 22 T CB 1.407 70.062 68.868 -0.354 0.000 1.731 22 T HN 0.788 nan 8.240 nan 0.000 0.486 23 D N -0.388 119.856 120.400 -0.260 0.000 2.769 23 D HA 0.210 4.866 4.640 0.027 0.000 0.309 23 D C 0.307 176.465 176.300 -0.237 0.000 1.315 23 D CA -0.453 53.431 54.000 -0.192 0.000 0.780 23 D CB 1.465 42.173 40.800 -0.153 0.000 1.312 23 D HN 0.594 nan 8.370 nan 0.000 0.437 24 Q N 0.608 120.238 119.800 -0.283 0.000 2.077 24 Q HA -0.238 4.118 4.340 0.027 0.000 0.206 24 Q C 1.358 177.093 176.000 -0.441 0.000 0.989 24 Q CA 2.394 57.816 55.803 -0.635 0.000 0.853 24 Q CB -0.051 28.147 28.738 -0.900 0.000 0.907 24 Q HN 0.460 nan 8.270 nan 0.000 0.418 25 N N -0.298 118.233 118.700 -0.282 0.000 2.364 25 N HA -0.195 4.561 4.740 0.027 0.000 0.183 25 N C 1.356 176.766 175.510 -0.167 0.000 1.022 25 N CA 1.284 54.218 53.050 -0.194 0.000 0.883 25 N CB -0.225 38.187 38.487 -0.126 0.000 0.965 25 N HN 0.142 nan 8.380 nan 0.000 0.438 26 R N 0.288 120.672 120.500 -0.193 0.000 2.087 26 R HA 0.351 4.707 4.340 0.027 0.000 0.216 26 R C 2.318 178.494 176.300 -0.206 0.000 1.114 26 R CA 0.418 56.417 56.100 -0.169 0.000 1.002 26 R CB -0.773 29.412 30.300 -0.191 0.000 0.903 26 R HN 0.214 nan 8.270 nan 0.000 0.445 27 L N 0.715 121.764 121.223 -0.289 0.000 2.353 27 L HA -0.082 4.274 4.340 0.027 0.000 0.220 27 L C 1.447 178.206 176.870 -0.185 0.000 1.133 27 L CA 1.626 56.262 54.840 -0.340 0.000 0.798 27 L CB -0.541 41.210 42.059 -0.513 0.000 0.922 27 L HN 0.313 nan 8.230 nan 0.000 0.445 28 T N -4.799 109.656 114.554 -0.165 0.000 3.107 28 T HA 0.094 4.460 4.350 0.027 0.000 0.249 28 T C 0.668 175.314 174.700 -0.089 0.000 1.096 28 T CA 0.276 62.317 62.100 -0.098 0.000 1.012 28 T CB -0.270 68.522 68.868 -0.127 0.000 0.977 28 T HN 0.346 nan 8.240 nan 0.000 0.527 29 T N -2.954 111.533 114.554 -0.111 0.000 2.812 29 T HA 0.683 5.049 4.350 0.027 0.000 0.294 29 T C 0.708 175.301 174.700 -0.179 0.000 1.159 29 T CA -0.237 61.795 62.100 -0.114 0.000 1.008 29 T CB 1.300 70.119 68.868 -0.083 0.000 1.289 29 T HN 0.861 nan 8.240 nan 0.000 0.514 30 G N 1.093 109.744 108.800 -0.248 0.000 2.591 30 G HA2 -0.266 3.710 3.960 0.027 0.000 0.278 30 G HA3 -0.266 3.710 3.960 0.027 0.000 0.278 30 G C 0.177 174.763 174.900 -0.523 0.000 1.293 30 G CA 0.474 45.251 45.100 -0.538 0.000 0.930 30 G HN 0.993 nan 8.290 nan 0.000 0.562 31 K N 0.970 120.877 120.400 -0.821 0.000 2.410 31 K HA 0.129 4.465 4.320 0.027 0.000 0.200 31 K C 1.894 178.364 176.600 -0.216 0.000 1.023 31 K CA 0.036 56.071 56.287 -0.419 0.000 1.149 31 K CB 0.006 32.290 32.500 -0.360 0.000 0.859 31 K HN 0.379 nan 8.250 nan 0.000 0.514 32 N N 2.144 120.736 118.700 -0.180 0.000 2.021 32 N HA -0.244 4.512 4.740 0.027 0.000 0.198 32 N C 1.882 177.334 175.510 -0.097 0.000 1.041 32 N CA 1.880 54.879 53.050 -0.084 0.000 0.862 32 N CB -0.318 38.111 38.487 -0.097 0.000 1.048 32 N HN 0.226 nan 8.380 nan 0.000 0.427 33 A N 1.294 124.052 122.820 -0.102 0.000 1.873 33 A HA -0.116 4.220 4.320 0.027 0.000 0.218 33 A C 2.468 180.154 177.584 0.171 0.000 1.193 33 A CA 2.624 54.680 52.037 0.031 0.000 0.629 33 A CB -1.081 17.986 19.000 0.111 0.000 0.826 33 A HN 0.400 nan 8.150 nan 0.000 0.447 34 A N -0.274 122.589 122.820 0.071 0.000 1.883 34 A HA -0.107 4.229 4.320 0.027 0.000 0.217 34 A C 2.159 179.772 177.584 0.048 0.000 1.186 34 A CA 1.618 53.690 52.037 0.058 0.000 0.624 34 A CB -0.659 18.342 19.000 0.002 0.000 0.822 34 A HN 0.531 nan 8.150 nan 0.000 0.444 35 I N -0.362 120.205 120.570 -0.005 0.000 2.179 35 I HA -0.273 3.913 4.170 0.027 0.000 0.242 35 I C 2.333 178.510 176.117 0.101 0.000 1.088 35 I CA 1.485 62.754 61.300 -0.051 0.000 1.357 35 I CB -0.378 37.465 38.000 -0.261 0.000 1.051 35 I HN 0.309 nan 8.210 nan 0.000 0.409 36 I N 0.292 120.980 120.570 0.197 0.000 2.226 36 I HA -0.306 3.881 4.170 0.027 0.000 0.245 36 I C 2.607 178.929 176.117 0.343 0.000 1.100 36 I CA 1.423 62.952 61.300 0.382 0.000 1.374 36 I CB -0.444 37.720 38.000 0.272 0.000 1.057 36 I HN 0.312 nan 8.210 nan 0.000 0.413 37 Q N 0.551 120.531 119.800 0.302 0.000 2.135 37 Q HA -0.197 4.159 4.340 0.027 0.000 0.204 37 Q C 2.370 178.424 176.000 0.090 0.000 0.981 37 Q CA 1.909 57.818 55.803 0.177 0.000 0.856 37 Q CB -0.230 28.587 28.738 0.131 0.000 0.902 37 Q HN 0.603 nan 8.270 nan 0.000 0.425 38 A N 0.609 123.470 122.820 0.068 0.000 1.943 38 A HA -0.082 4.254 4.320 0.027 0.000 0.213 38 A C 1.239 178.807 177.584 -0.027 0.000 1.181 38 A CA 1.096 53.143 52.037 0.017 0.000 0.653 38 A CB 0.251 19.255 19.000 0.007 0.000 0.833 38 A HN 0.180 nan 8.150 nan 0.000 0.451 39 D N -1.958 118.386 120.400 -0.093 0.000 2.433 39 D HA 0.277 4.933 4.640 0.027 0.000 0.211 39 D C -0.807 175.116 176.300 -0.627 0.000 1.114 39 D CA 0.247 54.044 54.000 -0.338 0.000 0.837 39 D CB 0.456 40.999 40.800 -0.428 0.000 0.984 39 D HN 0.328 nan 8.370 nan 0.000 0.505 40 F N -0.399 119.633 119.950 0.136 0.000 2.588 40 F HA 0.533 5.079 4.527 0.032 0.000 0.314 40 F C 1.233 177.126 175.800 0.155 0.000 1.069 40 F CA -1.067 57.038 58.000 0.176 0.000 0.931 40 F CB 2.369 41.477 39.000 0.179 0.000 1.260 40 F HN -0.216 nan 8.300 nan 0.000 0.465 41 G N 0.523 109.547 108.800 0.373 0.000 3.596 41 G HA2 0.273 4.249 3.960 0.027 0.000 0.274 41 G HA3 0.273 4.249 3.960 0.027 0.000 0.274 41 G C -0.601 174.393 174.900 0.156 0.000 1.007 41 G CA 0.047 45.286 45.100 0.230 0.000 0.825 41 G HN 0.383 nan 8.290 nan 0.000 0.508 42 Q N 0.560 120.450 119.800 0.150 0.000 2.426 42 Q HA 0.481 4.837 4.340 0.027 0.000 0.278 42 Q C -1.907 174.063 176.000 -0.050 0.000 1.007 42 Q CA -0.581 55.184 55.803 -0.064 0.000 0.850 42 Q CB 2.556 31.060 28.738 -0.390 0.000 1.427 42 Q HN 0.384 nan 8.270 nan 0.000 0.391 43 V N -0.545 119.296 119.914 -0.122 0.000 2.925 43 V HA 0.884 5.020 4.120 0.027 0.000 0.311 43 V C -0.753 175.214 176.094 -0.211 0.000 1.104 43 V CA -0.520 61.695 62.300 -0.141 0.000 0.954 43 V CB 2.059 33.843 31.823 -0.065 0.000 1.022 43 V HN 0.727 nan 8.190 nan 0.000 0.427 44 T N 4.842 119.248 114.554 -0.246 0.000 2.841 44 T HA 0.555 4.921 4.350 0.027 0.000 0.285 44 T C -2.963 171.576 174.700 -0.267 0.000 0.991 44 T CA -1.111 60.843 62.100 -0.244 0.000 0.966 44 T CB 2.012 70.757 68.868 -0.205 0.000 0.962 44 T HN 0.798 nan 8.240 nan 0.000 0.438 45 P HA 0.125 nan 4.420 nan 0.000 0.271 45 P C 0.568 177.805 177.300 -0.106 0.000 1.233 45 P CA 0.089 63.113 63.100 -0.126 0.000 0.764 45 P CB 1.184 32.860 31.700 -0.040 0.000 0.825 46 E N 3.696 123.755 120.200 -0.235 0.000 2.077 46 E HA -0.186 4.180 4.350 0.027 0.000 0.193 46 E C 0.862 177.511 176.600 0.082 0.000 0.989 46 E CA 1.250 57.503 56.400 -0.245 0.000 0.800 46 E CB 0.210 29.677 29.700 -0.388 0.000 0.746 46 E HN 0.433 nan 8.360 nan 0.000 0.452 47 N N -1.709 117.038 118.700 0.079 0.000 2.066 47 N HA -0.044 4.712 4.740 0.027 0.000 0.232 47 N C 1.344 176.951 175.510 0.161 0.000 1.316 47 N CA 0.763 53.909 53.050 0.161 0.000 0.847 47 N CB 0.470 39.037 38.487 0.134 0.000 1.165 47 N HN 0.053 nan 8.380 nan 0.000 0.471 48 S N 0.417 116.185 115.700 0.114 0.000 2.465 48 S HA 0.003 4.489 4.470 0.027 0.000 0.241 48 S C 1.548 176.272 174.600 0.208 0.000 1.000 48 S CA 0.853 59.136 58.200 0.138 0.000 0.964 48 S CB -0.164 63.098 63.200 0.102 0.000 0.763 48 S HN 0.216 nan 8.310 nan 0.000 0.512 49 M N 0.243 119.980 119.600 0.228 0.000 2.356 49 M HA 0.295 4.791 4.480 0.027 0.000 0.262 49 M C -0.007 176.499 176.300 0.343 0.000 1.097 49 M CA -0.095 55.392 55.300 0.311 0.000 0.991 49 M CB 0.440 33.214 32.600 0.290 0.000 1.450 49 M HN 0.145 nan 8.290 nan 0.000 0.495 50 K N -0.065 120.523 120.400 0.314 0.000 2.138 50 K HA -0.025 4.311 4.320 0.027 0.000 0.251 50 K C 0.653 177.511 176.600 0.430 0.000 1.015 50 K CA -0.479 56.026 56.287 0.365 0.000 0.917 50 K CB 0.920 33.639 32.500 0.364 0.000 1.021 50 K HN 0.169 nan 8.250 nan 0.000 0.485 51 W N 3.185 124.642 121.300 0.262 0.000 2.335 51 W HA -0.220 4.429 4.660 -0.018 0.000 0.311 51 W C 1.379 177.958 176.519 0.100 0.000 1.213 51 W CA 2.407 59.840 57.345 0.145 0.000 1.274 51 W CB -0.472 28.913 29.460 -0.124 0.000 1.148 51 W HN 0.821 nan 8.180 nan 0.000 0.498 52 D N -0.322 120.292 120.400 0.357 0.000 2.218 52 D HA -0.161 4.495 4.640 0.027 0.000 0.204 52 D C 1.884 178.309 176.300 0.207 0.000 0.976 52 D CA 1.858 55.988 54.000 0.216 0.000 0.853 52 D CB -1.059 39.808 40.800 0.111 0.000 0.939 52 D HN 0.117 nan 8.370 nan 0.000 0.481 53 A N 0.359 123.312 122.820 0.221 0.000 1.943 53 A HA 0.028 4.364 4.320 0.027 0.000 0.213 53 A C 2.316 179.986 177.584 0.144 0.000 1.181 53 A CA 1.625 53.763 52.037 0.169 0.000 0.653 53 A CB -0.639 18.465 19.000 0.172 0.000 0.833 53 A HN 0.405 nan 8.150 nan 0.000 0.451 54 T N -2.957 111.713 114.554 0.193 0.000 3.035 54 T HA 0.109 4.475 4.350 0.027 0.000 0.259 54 T C 0.730 175.415 174.700 -0.024 0.000 1.078 54 T CA 1.107 63.266 62.100 0.098 0.000 1.132 54 T CB 0.031 69.040 68.868 0.236 0.000 0.900 54 T HN 0.434 nan 8.240 nan 0.000 0.480 55 E N 1.790 122.037 120.200 0.079 0.000 3.626 55 E HA 0.225 4.591 4.350 0.027 0.000 0.245 55 E C -2.149 174.641 176.600 0.317 0.000 1.236 55 E CA -1.837 54.503 56.400 -0.100 0.000 1.072 55 E CB 1.334 30.866 29.700 -0.279 0.000 1.309 55 E HN 0.143 nan 8.360 nan 0.000 0.400 56 P HA -0.086 nan 4.420 nan 0.000 0.222 56 P C 0.364 177.818 177.300 0.257 0.000 1.147 56 P CA 0.680 63.936 63.100 0.261 0.000 0.790 56 P CB 0.423 32.190 31.700 0.113 0.000 0.780 57 S N -0.979 114.688 115.700 -0.055 0.000 2.536 57 S HA 0.239 4.725 4.470 0.027 0.000 0.287 57 S C -0.684 173.414 174.600 -0.838 0.000 1.101 57 S CA -0.737 57.165 58.200 -0.496 0.000 0.950 57 S CB 1.330 64.355 63.200 -0.291 0.000 1.056 57 S HN -0.033 nan 8.310 nan 0.000 0.481 58 Q N 2.414 121.260 119.800 -1.590 0.000 2.263 58 Q HA 0.363 4.719 4.340 0.027 0.000 0.289 58 Q C 1.257 176.925 176.000 -0.555 0.000 1.061 58 Q CA 1.501 56.496 55.803 -1.348 0.000 0.927 58 Q CB -0.080 27.854 28.738 -1.339 0.000 1.154 58 Q HN 1.361 nan 8.270 nan 0.000 0.378 59 G N 3.906 112.506 108.800 -0.334 0.000 2.189 59 G HA2 -0.288 3.688 3.960 0.027 0.000 0.267 59 G HA3 -0.288 3.688 3.960 0.027 0.000 0.267 59 G C -0.126 174.770 174.900 -0.008 0.000 0.975 59 G CA 0.317 45.402 45.100 -0.024 0.000 0.644 59 G HN 0.752 nan 8.290 nan 0.000 0.537 60 N N 0.488 119.050 118.700 -0.230 0.000 2.976 60 N HA 0.422 5.178 4.740 0.027 0.000 0.255 60 N C -0.585 174.813 175.510 -0.188 0.000 1.312 60 N CA -0.259 52.718 53.050 -0.122 0.000 0.897 60 N CB 0.291 38.690 38.487 -0.147 0.000 1.184 60 N HN 0.132 nan 8.380 nan 0.000 0.497 61 F N 0.864 120.734 119.950 -0.133 0.000 2.418 61 F HA 0.214 4.747 4.527 0.009 0.000 0.341 61 F C 1.214 176.770 175.800 -0.406 0.000 1.120 61 F CA -0.389 57.407 58.000 -0.339 0.000 1.232 61 F CB 0.604 39.267 39.000 -0.562 0.000 1.175 61 F HN 0.187 nan 8.300 nan 0.000 0.569 62 N N 2.381 120.878 118.700 -0.337 0.000 2.491 62 N HA 0.219 4.975 4.740 0.027 0.000 0.274 62 N C -0.902 174.452 175.510 -0.259 0.000 1.023 62 N CA -0.320 52.616 53.050 -0.191 0.000 0.902 62 N CB 0.518 38.975 38.487 -0.050 0.000 1.267 62 N HN 0.376 nan 8.380 nan 0.000 0.503 63 F N 1.767 121.827 119.950 0.183 0.000 2.639 63 F HA 0.373 4.906 4.527 0.010 0.000 0.302 63 F C 1.926 177.842 175.800 0.193 0.000 1.097 63 F CA -0.228 57.895 58.000 0.205 0.000 1.294 63 F CB -0.113 38.992 39.000 0.175 0.000 1.027 63 F HN 0.579 nan 8.300 nan 0.000 0.550 64 A N 0.948 123.929 122.820 0.268 0.000 1.852 64 A HA -0.205 4.131 4.320 0.027 0.000 0.217 64 A C 2.632 180.354 177.584 0.229 0.000 1.215 64 A CA 2.423 54.589 52.037 0.216 0.000 0.641 64 A CB -1.412 17.672 19.000 0.140 0.000 0.838 64 A HN 0.420 nan 8.150 nan 0.000 0.450 65 G N -1.188 107.723 108.800 0.184 0.000 2.418 65 G HA2 0.031 4.007 3.960 0.027 0.000 0.217 65 G HA3 0.031 4.007 3.960 0.027 0.000 0.217 65 G C 1.765 176.792 174.900 0.211 0.000 1.158 65 G CA 1.651 46.846 45.100 0.157 0.000 0.771 65 G HN 0.939 nan 8.290 nan 0.000 0.545 66 A N 1.058 124.035 122.820 0.263 0.000 1.902 66 A HA -0.070 4.266 4.320 0.027 0.000 0.217 66 A C 2.113 179.814 177.584 0.195 0.000 1.181 66 A CA 2.155 54.344 52.037 0.254 0.000 0.623 66 A CB -0.470 18.814 19.000 0.472 0.000 0.818 66 A HN 0.274 nan 8.150 nan 0.000 0.443 67 D N -1.750 118.842 120.400 0.321 0.000 2.117 67 D HA -0.161 4.495 4.640 0.027 0.000 0.197 67 D C 1.667 178.064 176.300 0.162 0.000 0.987 67 D CA 1.502 55.656 54.000 0.256 0.000 0.829 67 D CB -0.478 40.488 40.800 0.276 0.000 0.961 67 D HN 0.615 nan 8.370 nan 0.000 0.460 68 Y N 1.178 121.536 120.300 0.097 0.000 2.081 68 Y HA -0.234 4.329 4.550 0.022 0.000 0.280 68 Y C 2.322 178.267 175.900 0.075 0.000 1.163 68 Y CA 1.499 59.645 58.100 0.078 0.000 1.135 68 Y CB -0.381 38.108 38.460 0.050 0.000 0.970 68 Y HN -0.021 nan 8.280 nan 0.000 0.498 69 L N -0.985 120.393 121.223 0.258 0.000 2.017 69 L HA -0.183 4.173 4.340 0.027 0.000 0.208 69 L C 2.213 179.104 176.870 0.036 0.000 1.073 69 L CA 1.502 56.429 54.840 0.145 0.000 0.745 69 L CB -0.557 41.533 42.059 0.052 0.000 0.894 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 V N 0.627 120.486 119.914 -0.091 0.000 2.295 70 V HA -0.294 3.842 4.120 0.027 0.000 0.246 70 V C 2.314 178.355 176.094 -0.089 0.000 1.049 70 V CA 2.069 64.259 62.300 -0.184 0.000 1.024 70 V CB -0.902 30.670 31.823 -0.419 0.000 0.648 70 V HN 0.541 nan 8.190 nan 0.000 0.447 71 N N -1.229 117.435 118.700 -0.060 0.000 2.188 71 N HA -0.208 4.548 4.740 0.027 0.000 0.184 71 N C 1.501 176.954 175.510 -0.094 0.000 1.018 71 N CA 1.676 54.681 53.050 -0.075 0.000 0.858 71 N CB -0.413 38.027 38.487 -0.078 0.000 0.989 71 N HN 0.714 nan 8.380 nan 0.000 0.426 72 W N 2.043 123.186 121.300 -0.261 0.000 2.358 72 W HA -0.039 4.635 4.660 0.024 0.000 0.303 72 W C 2.368 178.800 176.519 -0.144 0.000 1.208 72 W CA 2.082 59.285 57.345 -0.237 0.000 1.274 72 W CB -0.285 29.016 29.460 -0.265 0.000 1.138 72 W HN 0.069 nan 8.180 nan 0.000 0.515 73 A N -0.129 122.763 122.820 0.121 0.000 1.877 73 A HA -0.279 4.057 4.320 0.027 0.000 0.216 73 A C 1.898 179.375 177.584 -0.178 0.000 1.186 73 A CA 2.049 54.087 52.037 0.002 0.000 0.620 73 A CB -1.043 17.977 19.000 0.033 0.000 0.822 73 A HN 0.508 nan 8.150 nan 0.000 0.443 74 Q N -0.904 118.805 119.800 -0.152 0.000 2.079 74 Q HA -0.195 4.161 4.340 0.027 0.000 0.200 74 Q C 2.274 178.154 176.000 -0.200 0.000 0.974 74 Q CA 1.650 57.364 55.803 -0.149 0.000 0.840 74 Q CB -0.125 28.549 28.738 -0.106 0.000 0.898 74 Q HN 0.782 nan 8.270 nan 0.000 0.430 75 Q N -0.277 119.367 119.800 -0.260 0.000 2.226 75 Q HA -0.087 4.269 4.340 0.027 0.000 0.204 75 Q C 0.797 176.572 176.000 -0.374 0.000 0.975 75 Q CA 0.840 56.467 55.803 -0.292 0.000 0.866 75 Q CB 0.196 28.740 28.738 -0.322 0.000 0.915 75 Q HN 0.354 nan 8.270 nan 0.000 0.440 76 N N -0.871 117.513 118.700 -0.526 0.000 2.214 76 N HA 0.082 4.838 4.740 0.027 0.000 0.214 76 N C 0.164 175.485 175.510 -0.315 0.000 1.132 76 N CA 0.650 53.376 53.050 -0.541 0.000 0.856 76 N CB 1.434 39.287 38.487 -1.057 0.000 1.020 76 N HN 0.265 nan 8.380 nan 0.000 0.509 77 G N 1.818 110.483 108.800 -0.225 0.000 2.283 77 G HA2 -0.266 3.710 3.960 0.027 0.000 0.280 77 G HA3 -0.266 3.710 3.960 0.027 0.000 0.280 77 G C -0.152 174.694 174.900 -0.090 0.000 1.029 77 G CA 0.461 45.483 45.100 -0.130 0.000 0.840 77 G HN 0.109 nan 8.290 nan 0.000 0.505 78 K N -0.139 120.202 120.400 -0.099 0.000 2.159 78 K HA 0.571 4.907 4.320 0.027 0.000 0.266 78 K C 1.010 177.575 176.600 -0.059 0.000 0.975 78 K CA -0.842 55.426 56.287 -0.032 0.000 0.865 78 K CB 1.638 34.164 32.500 0.043 0.000 1.087 78 K HN 0.244 nan 8.250 nan 0.000 0.446 79 L N 2.738 123.917 121.223 -0.074 0.000 2.464 79 L HA 0.332 4.688 4.340 0.027 0.000 0.264 79 L C 0.424 177.174 176.870 -0.201 0.000 1.199 79 L CA -0.205 54.550 54.840 -0.142 0.000 0.818 79 L CB 0.211 42.156 42.059 -0.190 0.000 1.102 79 L HN 0.393 nan 8.230 nan 0.000 0.473 80 I N 1.685 122.113 120.570 -0.237 0.000 2.545 80 I HA 0.411 4.597 4.170 0.027 0.000 0.292 80 I C -0.430 175.466 176.117 -0.368 0.000 1.040 80 I CA -0.642 60.485 61.300 -0.288 0.000 1.068 80 I CB 1.940 39.766 38.000 -0.290 0.000 1.251 80 I HN 0.510 nan 8.210 nan 0.000 0.424 81 R N 3.692 123.959 120.500 -0.388 0.000 2.288 81 R HA 0.434 4.790 4.340 0.027 0.000 0.326 81 R C 0.016 176.030 176.300 -0.476 0.000 0.959 81 R CA -0.651 55.203 56.100 -0.410 0.000 0.834 81 R CB 1.861 31.958 30.300 -0.338 0.000 1.157 81 R HN 0.844 nan 8.270 nan 0.000 0.470 82 G N 1.479 109.770 108.800 -0.847 0.000 2.398 82 G HA2 0.083 4.059 3.960 0.027 0.000 0.246 82 G HA3 0.083 4.059 3.960 0.027 0.000 0.246 82 G C -0.746 174.008 174.900 -0.244 0.000 1.289 82 G CA 0.250 44.624 45.100 -1.210 0.000 0.869 82 G HN 0.680 nan 8.290 nan 0.000 0.543 83 H N -0.538 118.475 119.070 -0.095 0.000 3.179 83 H HA 0.536 5.248 4.556 0.260 0.000 0.331 83 H C -0.894 174.552 175.328 0.198 0.000 1.013 83 H CA -0.225 55.876 56.048 0.087 0.000 1.430 83 H CB 1.931 31.706 29.762 0.022 0.000 1.895 83 H HN 0.684 nan 8.280 nan 0.000 0.468 84 T N 4.947 119.457 114.554 -0.073 0.000 2.916 84 T HA 0.298 4.664 4.350 0.027 0.000 0.305 84 T C 0.734 175.542 174.700 0.179 0.000 1.119 84 T CA -0.684 61.366 62.100 -0.084 0.000 1.008 84 T CB 1.130 69.645 68.868 -0.588 0.000 1.129 84 T HN 0.561 nan 8.240 nan 0.000 0.480 85 L N 2.819 124.147 121.223 0.175 0.000 2.068 85 L HA 0.280 4.636 4.340 0.027 0.000 0.204 85 L C 0.403 177.404 176.870 0.219 0.000 1.076 85 L CA 0.632 55.551 54.840 0.130 0.000 0.753 85 L CB 0.003 42.001 42.059 -0.102 0.000 0.910 85 L HN 0.373 nan 8.230 nan 0.000 0.439 86 V N -0.833 119.169 119.914 0.147 0.000 2.376 86 V HA 0.343 4.479 4.120 0.027 0.000 0.287 86 V C -1.338 174.926 176.094 0.284 0.000 1.015 86 V CA -0.515 61.850 62.300 0.110 0.000 0.834 86 V CB 1.663 33.405 31.823 -0.135 0.000 1.001 86 V HN 0.250 nan 8.190 nan 0.000 0.428 87 W N 5.527 126.913 121.300 0.145 0.000 3.372 87 W HA 0.472 5.162 4.660 0.050 0.000 0.315 87 W C 0.906 177.556 176.519 0.217 0.000 1.223 87 W CA -0.969 56.483 57.345 0.179 0.000 1.202 87 W CB 1.362 30.873 29.460 0.086 0.000 1.367 87 W HN 0.760 nan 8.180 nan 0.000 0.531 88 H N 0.867 119.950 119.070 0.022 0.000 2.470 88 H HA 0.206 4.780 4.556 0.031 0.000 0.289 88 H C 0.242 175.264 175.328 -0.511 0.000 1.033 88 H CA 0.886 56.827 56.048 -0.179 0.000 1.331 88 H CB -0.280 29.427 29.762 -0.091 0.000 1.414 88 H HN 0.090 nan 8.280 nan 0.000 0.545 89 S N 0.820 115.504 115.700 -1.693 0.000 2.652 89 S HA 0.092 4.578 4.470 0.027 0.000 0.270 89 S C 0.254 174.244 174.600 -1.016 0.000 1.243 89 S CA -0.616 56.696 58.200 -1.480 0.000 0.999 89 S CB 1.210 63.170 63.200 -2.067 0.000 0.973 89 S HN 0.448 nan 8.310 nan 0.000 0.544 90 Q N -0.414 119.040 119.800 -0.576 0.000 2.416 90 Q HA -0.223 4.133 4.340 0.027 0.000 0.319 90 Q C -1.190 174.695 176.000 -0.191 0.000 1.318 90 Q CA 0.164 55.822 55.803 -0.242 0.000 0.915 90 Q CB -1.307 27.411 28.738 -0.034 0.000 1.184 90 Q HN 0.388 nan 8.270 nan 0.000 0.444 91 L N 0.395 121.427 121.223 -0.318 0.000 2.313 91 L HA 0.524 4.880 4.340 0.027 0.000 0.283 91 L C -2.218 174.368 176.870 -0.474 0.000 1.013 91 L CA -1.907 52.661 54.840 -0.453 0.000 0.816 91 L CB 1.239 42.976 42.059 -0.537 0.000 1.236 91 L HN -0.156 nan 8.230 nan 0.000 0.419 92 P HA 0.055 nan 4.420 nan 0.000 0.266 92 P C 0.498 177.487 177.300 -0.519 0.000 1.193 92 P CA 0.133 62.971 63.100 -0.436 0.000 0.770 92 P CB 0.754 32.187 31.700 -0.446 0.000 0.836 93 S N 2.240 117.792 115.700 -0.247 0.000 2.399 93 S HA -0.104 4.382 4.470 0.027 0.000 0.231 93 S C 1.456 175.956 174.600 -0.167 0.000 1.022 93 S CA 0.861 58.946 58.200 -0.192 0.000 0.983 93 S CB -0.644 62.514 63.200 -0.071 0.000 0.803 93 S HN 0.679 nan 8.310 nan 0.000 0.480 94 W N 1.005 122.215 121.300 -0.151 0.000 2.465 94 W HA 0.023 4.702 4.660 0.032 0.000 0.268 94 W C 1.262 177.681 176.519 -0.167 0.000 1.242 94 W CA 0.792 58.061 57.345 -0.127 0.000 1.248 94 W CB -0.918 28.492 29.460 -0.083 0.000 1.118 94 W HN 0.135 nan 8.180 nan 0.000 0.587 95 V N 2.513 121.865 119.914 -0.936 0.000 2.331 95 V HA -0.252 3.884 4.120 0.027 0.000 0.242 95 V C 2.889 178.600 176.094 -0.638 0.000 1.034 95 V CA 2.615 64.314 62.300 -1.001 0.000 1.027 95 V CB -1.081 29.802 31.823 -1.567 0.000 0.667 95 V HN 0.267 nan 8.190 nan 0.000 0.457 96 S N -0.376 114.961 115.700 -0.605 0.000 2.500 96 S HA -0.128 4.358 4.470 0.027 0.000 0.239 96 S C 1.838 176.257 174.600 -0.301 0.000 0.989 96 S CA 1.400 59.322 58.200 -0.463 0.000 0.951 96 S CB -0.335 62.624 63.200 -0.401 0.000 0.759 96 S HN 0.445 nan 8.310 nan 0.000 0.523 97 S N 0.996 116.558 115.700 -0.229 0.000 2.496 97 S HA 0.328 4.814 4.470 0.027 0.000 0.224 97 S C 0.640 175.176 174.600 -0.107 0.000 0.996 97 S CA -0.122 58.000 58.200 -0.130 0.000 0.927 97 S CB -0.348 62.814 63.200 -0.063 0.000 0.774 97 S HN 0.523 nan 8.310 nan 0.000 0.524 98 I N 2.616 123.109 120.570 -0.129 0.000 2.598 98 I HA 0.021 4.207 4.170 0.027 0.000 0.284 98 I C 1.405 177.457 176.117 -0.108 0.000 1.140 98 I CA 0.195 61.443 61.300 -0.085 0.000 1.420 98 I CB 1.028 38.986 38.000 -0.070 0.000 1.387 98 I HN 0.175 nan 8.210 nan 0.000 0.553 99 T N -0.682 113.832 114.554 -0.066 0.000 3.040 99 T HA 0.118 4.484 4.350 0.027 0.000 0.266 99 T C 0.143 174.821 174.700 -0.037 0.000 1.005 99 T CA -0.454 61.608 62.100 -0.064 0.000 0.906 99 T CB -0.132 68.705 68.868 -0.052 0.000 1.082 99 T HN 0.515 nan 8.240 nan 0.000 0.531 100 D N 1.476 121.865 120.400 -0.019 0.000 2.249 100 D HA 0.297 4.953 4.640 0.027 0.000 0.246 100 D C 1.230 177.538 176.300 0.014 0.000 1.114 100 D CA -0.479 53.523 54.000 0.003 0.000 0.854 100 D CB 1.529 42.339 40.800 0.016 0.000 1.132 100 D HN 0.082 nan 8.370 nan 0.000 0.461 101 K N 3.120 123.532 120.400 0.020 0.000 2.020 101 K HA -0.227 4.109 4.320 0.027 0.000 0.212 101 K C 1.294 177.929 176.600 0.058 0.000 1.050 101 K CA 1.313 57.622 56.287 0.038 0.000 0.929 101 K CB 0.041 32.566 32.500 0.040 0.000 0.714 101 K HN 0.454 nan 8.250 nan 0.000 0.443 102 N N -0.023 118.710 118.700 0.055 0.000 2.120 102 N HA -0.127 4.629 4.740 0.027 0.000 0.188 102 N C 1.768 177.325 175.510 0.079 0.000 1.024 102 N CA 1.829 54.918 53.050 0.065 0.000 0.852 102 N CB -0.512 38.007 38.487 0.053 0.000 1.003 102 N HN 0.298 nan 8.380 nan 0.000 0.424 103 T N 2.123 116.720 114.554 0.072 0.000 2.622 103 T HA -0.125 4.241 4.350 0.027 0.000 0.266 103 T C 2.016 176.789 174.700 0.122 0.000 1.047 103 T CA 0.731 62.885 62.100 0.091 0.000 1.159 103 T CB -0.454 68.458 68.868 0.074 0.000 0.863 103 T HN 0.061 nan 8.240 nan 0.000 0.422 104 L N 1.006 122.286 121.223 0.095 0.000 2.083 104 L HA -0.084 4.272 4.340 0.027 0.000 0.209 104 L C 2.522 179.510 176.870 0.197 0.000 1.083 104 L CA 1.833 56.742 54.840 0.115 0.000 0.752 104 L CB -1.280 40.793 42.059 0.024 0.000 0.899 104 L HN 0.232 nan 8.230 nan 0.000 0.433 105 T N 0.066 114.718 114.554 0.163 0.000 2.652 105 T HA -0.167 4.199 4.350 0.027 0.000 0.267 105 T C 1.691 176.496 174.700 0.176 0.000 1.039 105 T CA 1.715 63.919 62.100 0.174 0.000 1.153 105 T CB -0.345 68.601 68.868 0.130 0.000 0.863 105 T HN 0.377 nan 8.240 nan 0.000 0.428 106 N N 0.846 119.639 118.700 0.155 0.000 2.166 106 N HA -0.053 4.703 4.740 0.027 0.000 0.186 106 N C 1.954 177.590 175.510 0.210 0.000 1.019 106 N CA 0.621 53.763 53.050 0.152 0.000 0.856 106 N CB -0.842 37.720 38.487 0.126 0.000 0.993 106 N HN 0.189 nan 8.380 nan 0.000 0.426 107 V N 1.732 121.809 119.914 0.272 0.000 2.295 107 V HA -0.189 3.947 4.120 0.027 0.000 0.246 107 V C 2.406 178.775 176.094 0.458 0.000 1.049 107 V CA 1.437 63.978 62.300 0.403 0.000 1.024 107 V CB -0.427 31.677 31.823 0.468 0.000 0.648 107 V HN 0.324 nan 8.190 nan 0.000 0.447 108 M N -0.502 119.366 119.600 0.446 0.000 2.117 108 M HA -0.238 4.258 4.480 0.027 0.000 0.262 108 M C 2.265 178.693 176.300 0.214 0.000 1.065 108 M CA 1.958 57.520 55.300 0.438 0.000 1.114 108 M CB -0.201 32.627 32.600 0.381 0.000 1.361 108 M HN 0.213 nan 8.290 nan 0.000 0.408 109 K N -0.037 120.463 120.400 0.167 0.000 2.057 109 K HA -0.177 4.159 4.320 0.027 0.000 0.207 109 K C 1.753 178.389 176.600 0.059 0.000 1.049 109 K CA 1.786 58.121 56.287 0.079 0.000 0.931 109 K CB -0.376 32.168 32.500 0.073 0.000 0.714 109 K HN 0.372 nan 8.250 nan 0.000 0.440 110 N N 0.557 119.333 118.700 0.128 0.000 2.166 110 N HA -0.195 4.561 4.740 0.027 0.000 0.186 110 N C 1.770 177.356 175.510 0.125 0.000 1.019 110 N CA 1.371 54.496 53.050 0.126 0.000 0.856 110 N CB -0.065 38.548 38.487 0.210 0.000 0.993 110 N HN 0.237 nan 8.380 nan 0.000 0.426 111 H N -0.115 118.985 119.070 0.049 0.000 2.321 111 H HA 0.049 4.592 4.556 -0.022 0.000 0.300 111 H C 1.949 177.152 175.328 -0.209 0.000 1.087 111 H CA 2.020 58.004 56.048 -0.107 0.000 1.319 111 H CB -0.283 29.045 29.762 -0.722 0.000 1.379 111 H HN 0.239 nan 8.280 nan 0.000 0.501 112 I N -0.385 120.058 120.570 -0.212 0.000 2.127 112 I HA -0.309 3.877 4.170 0.027 0.000 0.241 112 I C 2.287 178.186 176.117 -0.363 0.000 1.075 112 I CA 1.874 62.977 61.300 -0.328 0.000 1.334 112 I CB -0.459 37.401 38.000 -0.233 0.000 1.040 112 I HN 0.344 nan 8.210 nan 0.000 0.405 113 T N -0.112 114.299 114.554 -0.238 0.000 2.746 113 T HA -0.172 4.194 4.350 0.027 0.000 0.267 113 T C 1.876 176.410 174.700 -0.276 0.000 1.039 113 T CA 2.026 63.992 62.100 -0.224 0.000 1.142 113 T CB -0.417 68.369 68.868 -0.136 0.000 0.866 113 T HN 0.386 nan 8.240 nan 0.000 0.444 114 T N 2.218 116.589 114.554 -0.305 0.000 2.708 114 T HA -0.021 4.345 4.350 0.027 0.000 0.266 114 T C 1.912 176.349 174.700 -0.437 0.000 1.037 114 T CA 0.869 62.715 62.100 -0.424 0.000 1.146 114 T CB -0.437 68.005 68.868 -0.711 0.000 0.865 114 T HN 0.078 nan 8.240 nan 0.000 0.435 115 L N 0.552 121.538 121.223 -0.395 0.000 2.017 115 L HA 0.059 4.415 4.340 0.027 0.000 0.208 115 L C 2.571 179.279 176.870 -0.271 0.000 1.073 115 L CA 1.672 56.352 54.840 -0.267 0.000 0.745 115 L CB -0.678 41.247 42.059 -0.223 0.000 0.894 115 L HN 0.276 nan 8.230 nan 0.000 0.432 116 M N -1.804 117.530 119.600 -0.443 0.000 2.229 116 M HA -0.174 4.322 4.480 0.027 0.000 0.264 116 M C 2.080 178.293 176.300 -0.146 0.000 1.063 116 M CA 1.650 56.756 55.300 -0.324 0.000 1.114 116 M CB -0.597 31.675 32.600 -0.547 0.000 1.387 116 M HN 0.229 nan 8.290 nan 0.000 0.420 117 T N -0.287 114.126 114.554 -0.236 0.000 2.821 117 T HA -0.112 4.254 4.350 0.027 0.000 0.267 117 T C 1.791 176.332 174.700 -0.264 0.000 1.046 117 T CA 1.021 62.998 62.100 -0.205 0.000 1.139 117 T CB -0.262 68.477 68.868 -0.214 0.000 0.871 117 T HN 0.372 nan 8.240 nan 0.000 0.454 118 R N 0.069 120.293 120.500 -0.461 0.000 2.105 118 R HA -0.079 4.277 4.340 0.027 0.000 0.239 118 R C 0.801 176.734 176.300 -0.611 0.000 1.135 118 R CA 1.426 57.096 56.100 -0.716 0.000 0.967 118 R CB -0.115 29.391 30.300 -1.323 0.000 0.861 118 R HN 0.507 nan 8.270 nan 0.000 0.442 119 Y N 0.158 120.413 120.300 -0.075 0.000 2.681 119 Y HA 0.227 4.785 4.550 0.012 0.000 0.267 119 Y C -0.141 175.785 175.900 0.042 0.000 1.166 119 Y CA -0.786 57.314 58.100 -0.000 0.000 1.209 119 Y CB 0.443 38.950 38.460 0.078 0.000 1.161 119 Y HN -0.127 nan 8.280 nan 0.000 0.534 120 K N 1.111 121.565 120.400 0.090 0.000 2.504 120 K HA 0.068 4.404 4.320 0.027 0.000 0.278 120 K C 1.275 177.921 176.600 0.076 0.000 1.025 120 K CA 1.455 57.787 56.287 0.075 0.000 1.093 120 K CB -0.079 32.421 32.500 -0.000 0.000 0.873 120 K HN 0.633 nan 8.250 nan 0.000 0.483 121 G N 3.730 112.584 108.800 0.090 0.000 2.179 121 G HA2 -0.298 3.678 3.960 0.027 0.000 0.260 121 G HA3 -0.298 3.678 3.960 0.027 0.000 0.260 121 G C 0.488 175.420 174.900 0.053 0.000 0.977 121 G CA 0.653 45.790 45.100 0.062 0.000 0.641 121 G HN 0.713 nan 8.290 nan 0.000 0.533 122 K N -0.370 120.071 120.400 0.070 0.000 2.374 122 K HA 0.373 4.709 4.320 0.027 0.000 0.202 122 K C 0.212 176.795 176.600 -0.027 0.000 1.040 122 K CA -0.127 56.174 56.287 0.023 0.000 1.085 122 K CB 0.950 33.470 32.500 0.033 0.000 0.873 122 K HN 0.314 nan 8.250 nan 0.000 0.539 123 I N 1.653 122.224 120.570 0.001 0.000 2.382 123 I HA 0.210 4.396 4.170 0.027 0.000 0.286 123 I C 1.290 177.367 176.117 -0.066 0.000 1.002 123 I CA -0.354 60.875 61.300 -0.119 0.000 1.135 123 I CB 1.408 39.276 38.000 -0.220 0.000 1.288 123 I HN 0.077 nan 8.210 nan 0.000 0.448 124 R N 4.948 125.382 120.500 -0.110 0.000 2.081 124 R HA 0.061 4.417 4.340 0.027 0.000 0.235 124 R C 0.388 176.700 176.300 0.019 0.000 1.131 124 R CA 1.449 57.527 56.100 -0.037 0.000 0.960 124 R CB 0.420 30.676 30.300 -0.073 0.000 0.856 124 R HN 0.756 nan 8.270 nan 0.000 0.436 125 A N -1.061 121.714 122.820 -0.075 0.000 2.594 125 A HA 0.522 4.858 4.320 0.027 0.000 0.295 125 A C -2.177 175.350 177.584 -0.094 0.000 1.071 125 A CA -0.736 51.321 52.037 0.033 0.000 0.685 125 A CB 0.731 19.729 19.000 -0.002 0.000 1.285 125 A HN 0.302 nan 8.150 nan 0.000 0.405 126 W N 0.649 121.986 121.300 0.061 0.000 2.785 126 W HA 0.477 5.054 4.660 -0.139 0.000 0.333 126 W C -0.986 175.566 176.519 0.054 0.000 1.062 126 W CA -0.105 57.258 57.345 0.030 0.000 1.233 126 W CB 2.100 31.565 29.460 0.008 0.000 1.413 126 W HN 0.582 nan 8.180 nan 0.000 0.489 127 D N 3.078 123.674 120.400 0.327 0.000 2.453 127 D HA 0.091 4.747 4.640 0.027 0.000 0.223 127 D C 1.155 177.562 176.300 0.178 0.000 1.183 127 D CA 0.190 54.336 54.000 0.243 0.000 0.933 127 D CB 1.209 42.150 40.800 0.235 0.000 1.038 127 D HN 0.096 nan 8.370 nan 0.000 0.513 128 V N 1.678 121.618 119.914 0.045 0.000 2.261 128 V HA -0.130 4.006 4.120 0.027 0.000 0.246 128 V C 1.124 177.120 176.094 -0.164 0.000 1.047 128 V CA 1.062 63.221 62.300 -0.234 0.000 1.015 128 V CB 0.013 31.325 31.823 -0.851 0.000 0.642 128 V HN 0.258 nan 8.190 nan 0.000 0.446 129 V N 0.912 120.791 119.914 -0.058 0.000 2.487 129 V HA 0.482 4.618 4.120 0.027 0.000 0.298 129 V C -0.718 175.479 176.094 0.171 0.000 1.028 129 V CA -0.659 61.696 62.300 0.093 0.000 0.860 129 V CB 1.637 33.556 31.823 0.160 0.000 0.991 129 V HN 0.470 nan 8.190 nan 0.000 0.427 130 N N 2.437 121.238 118.700 0.169 0.000 2.342 130 N HA 0.381 5.137 4.740 0.027 0.000 0.293 130 N C -0.302 175.397 175.510 0.315 0.000 1.026 130 N CA -0.465 52.635 53.050 0.083 0.000 0.857 130 N CB 1.314 39.576 38.487 -0.375 0.000 1.256 130 N HN 0.728 nan 8.380 nan 0.000 0.484 131 E N 1.233 121.634 120.200 0.336 0.000 2.210 131 E HA -0.242 4.124 4.350 0.027 0.000 0.201 131 E C -0.327 176.551 176.600 0.464 0.000 1.339 131 E CA 0.579 57.263 56.400 0.473 0.000 0.699 131 E CB -1.203 28.955 29.700 0.764 0.000 1.126 131 E HN 0.592 nan 8.360 nan 0.000 0.355 132 A N 0.284 123.324 122.820 0.367 0.000 2.275 132 A HA 0.273 4.609 4.320 0.027 0.000 0.212 132 A C 0.127 177.685 177.584 -0.043 0.000 1.201 132 A CA 0.190 52.347 52.037 0.200 0.000 0.843 132 A CB 0.318 19.390 19.000 0.121 0.000 0.873 132 A HN 0.244 nan 8.150 nan 0.000 0.492 133 F N 0.416 120.459 119.950 0.155 0.000 2.480 133 F HA 0.395 4.934 4.527 0.019 0.000 0.329 133 F C 0.349 176.173 175.800 0.040 0.000 1.091 133 F CA -1.008 57.046 58.000 0.091 0.000 0.972 133 F CB 1.171 40.208 39.000 0.063 0.000 1.150 133 F HN -0.013 nan 8.300 nan 0.000 0.467 134 N N 1.405 120.234 118.700 0.216 0.000 2.408 134 N HA 0.084 4.840 4.740 0.027 0.000 0.260 134 N C 0.961 176.548 175.510 0.130 0.000 1.242 134 N CA -0.220 52.910 53.050 0.134 0.000 0.959 134 N CB 0.738 39.277 38.487 0.088 0.000 1.201 134 N HN 0.558 nan 8.380 nan 0.000 0.511 135 E N 0.444 120.708 120.200 0.106 0.000 2.204 135 E HA -0.166 4.200 4.350 0.027 0.000 0.195 135 E C 0.610 177.170 176.600 -0.066 0.000 0.990 135 E CA 1.017 57.472 56.400 0.092 0.000 0.821 135 E CB -0.193 29.613 29.700 0.177 0.000 0.750 135 E HN 0.605 nan 8.360 nan 0.000 0.477 136 D N -1.001 119.380 120.400 -0.031 0.000 2.349 136 D HA 0.041 4.697 4.640 0.027 0.000 0.224 136 D C 1.317 177.589 176.300 -0.046 0.000 1.029 136 D CA 0.809 54.762 54.000 -0.077 0.000 0.879 136 D CB 0.096 40.875 40.800 -0.035 0.000 0.906 136 D HN 0.179 nan 8.370 nan 0.000 0.528 137 G N -0.024 108.793 108.800 0.028 0.000 2.213 137 G HA2 -0.274 3.702 3.960 0.027 0.000 0.236 137 G HA3 -0.274 3.702 3.960 0.027 0.000 0.236 137 G C 0.470 175.523 174.900 0.256 0.000 0.991 137 G CA 0.320 45.482 45.100 0.104 0.000 0.629 137 G HN 0.803 nan 8.290 nan 0.000 0.517 138 S N 0.247 116.041 115.700 0.156 0.000 2.624 138 S HA 0.711 5.197 4.470 0.027 0.000 0.263 138 S C 0.531 175.187 174.600 0.092 0.000 1.287 138 S CA -0.709 57.557 58.200 0.109 0.000 0.990 138 S CB 1.324 64.555 63.200 0.051 0.000 0.950 138 S HN 0.660 nan 8.310 nan 0.000 0.561 139 L N 1.535 122.750 121.223 -0.013 0.000 2.367 139 L HA 0.335 4.691 4.340 0.027 0.000 0.275 139 L C 1.195 178.051 176.870 -0.023 0.000 1.129 139 L CA -0.455 54.317 54.840 -0.113 0.000 0.839 139 L CB 0.422 42.445 42.059 -0.061 0.000 1.133 139 L HN 0.734 nan 8.230 nan 0.000 0.453 140 R N 2.632 123.117 120.500 -0.024 0.000 2.484 140 R HA -0.005 4.351 4.340 0.027 0.000 0.293 140 R C -0.378 175.909 176.300 -0.022 0.000 1.023 140 R CA -0.314 55.775 56.100 -0.018 0.000 1.037 140 R CB 0.441 30.715 30.300 -0.044 0.000 0.951 140 R HN 0.518 nan 8.270 nan 0.000 0.418 141 Q N 2.795 122.571 119.800 -0.040 0.000 2.641 141 Q HA 0.058 4.414 4.340 0.027 0.000 0.225 141 Q C -0.059 175.885 176.000 -0.093 0.000 1.309 141 Q CA 0.071 55.846 55.803 -0.046 0.000 0.935 141 Q CB 0.852 29.566 28.738 -0.040 0.000 1.557 141 Q HN 0.623 nan 8.270 nan 0.000 0.563 142 T N -3.626 110.868 114.554 -0.100 0.000 2.897 142 T HA 0.248 4.614 4.350 0.027 0.000 0.278 142 T C 1.043 175.612 174.700 -0.217 0.000 0.981 142 T CA -0.781 61.235 62.100 -0.139 0.000 0.973 142 T CB 1.137 69.983 68.868 -0.036 0.000 1.092 142 T HN 0.195 nan 8.240 nan 0.000 0.543 143 V N 0.352 120.058 119.914 -0.347 0.000 2.469 143 V HA -0.079 4.057 4.120 0.027 0.000 0.251 143 V C 1.976 177.749 176.094 -0.536 0.000 1.064 143 V CA 1.858 63.872 62.300 -0.476 0.000 1.066 143 V CB -1.231 30.194 31.823 -0.664 0.000 0.667 143 V HN 0.826 nan 8.190 nan 0.000 0.461 144 F N -0.658 119.057 119.950 -0.391 0.000 2.113 144 F HA -0.052 4.508 4.527 0.054 0.000 0.297 144 F C 2.025 177.486 175.800 -0.564 0.000 1.103 144 F CA 1.840 59.494 58.000 -0.578 0.000 1.248 144 F CB -0.890 37.496 39.000 -1.022 0.000 0.999 144 F HN 0.187 nan 8.300 nan 0.000 0.475 145 L N 0.475 121.492 121.223 -0.343 0.000 2.056 145 L HA -0.148 4.208 4.340 0.027 0.000 0.207 145 L C 1.917 178.781 176.870 -0.009 0.000 1.078 145 L CA 1.723 56.542 54.840 -0.035 0.000 0.749 145 L CB -0.795 41.309 42.059 0.076 0.000 0.901 145 L HN -0.002 nan 8.230 nan 0.000 0.433 146 N N -1.225 117.428 118.700 -0.077 0.000 2.396 146 N HA -0.063 4.693 4.740 0.027 0.000 0.180 146 N C 1.624 177.100 175.510 -0.057 0.000 1.028 146 N CA 1.373 54.386 53.050 -0.062 0.000 0.893 146 N CB 0.050 38.483 38.487 -0.090 0.000 0.967 146 N HN 0.291 nan 8.380 nan 0.000 0.440 147 V N 0.217 120.082 119.914 -0.082 0.000 2.922 147 V HA 0.177 4.313 4.120 0.027 0.000 0.242 147 V C 1.897 177.992 176.094 0.003 0.000 1.094 147 V CA 0.533 62.798 62.300 -0.058 0.000 1.106 147 V CB 0.263 32.019 31.823 -0.112 0.000 0.799 147 V HN 0.089 nan 8.190 nan 0.000 0.474 148 I N -0.331 120.261 120.570 0.037 0.000 3.081 148 I HA 0.457 4.643 4.170 0.027 0.000 0.274 148 I C 1.238 177.438 176.117 0.138 0.000 1.178 148 I CA 1.002 62.369 61.300 0.111 0.000 1.460 148 I CB 0.088 38.204 38.000 0.193 0.000 1.137 148 I HN 0.461 nan 8.210 nan 0.000 0.443 149 G N 1.189 110.079 108.800 0.150 0.000 2.631 149 G HA2 -0.190 3.786 3.960 0.027 0.000 0.504 149 G HA3 -0.190 3.786 3.960 0.027 0.000 0.504 149 G C 0.197 175.263 174.900 0.277 0.000 1.306 149 G CA -0.293 44.906 45.100 0.165 0.000 0.897 149 G HN 0.246 nan 8.290 nan 0.000 0.520 150 E N -0.653 119.678 120.200 0.217 0.000 2.267 150 E HA -0.133 4.233 4.350 0.027 0.000 0.197 150 E C 1.718 178.418 176.600 0.167 0.000 0.998 150 E CA 1.219 57.752 56.400 0.221 0.000 0.830 150 E CB -0.020 29.784 29.700 0.174 0.000 0.751 150 E HN 0.484 nan 8.360 nan 0.000 0.491 151 D N -0.211 120.286 120.400 0.162 0.000 2.310 151 D HA -0.159 4.497 4.640 0.027 0.000 0.212 151 D C 1.623 177.974 176.300 0.085 0.000 0.965 151 D CA 0.534 54.599 54.000 0.108 0.000 0.879 151 D CB -0.063 40.804 40.800 0.111 0.000 0.921 151 D HN 0.390 nan 8.370 nan 0.000 0.510 152 Y N -0.296 120.041 120.300 0.062 0.000 2.256 152 Y HA -0.120 4.434 4.550 0.008 0.000 0.288 152 Y C 1.765 177.658 175.900 -0.012 0.000 1.155 152 Y CA 1.033 59.163 58.100 0.050 0.000 1.203 152 Y CB -0.600 37.925 38.460 0.108 0.000 0.980 152 Y HN 0.012 nan 8.280 nan 0.000 0.530 153 I N 0.861 120.944 120.570 -0.812 0.000 2.163 153 I HA -0.126 4.060 4.170 0.027 0.000 0.240 153 I C -0.470 175.427 176.117 -0.367 0.000 1.081 153 I CA 0.899 61.742 61.300 -0.761 0.000 1.353 153 I CB -1.464 35.889 38.000 -1.078 0.000 1.054 153 I HN 0.157 nan 8.210 nan 0.000 0.407 154 P HA -0.161 nan 4.420 nan 0.000 0.215 154 P C 1.856 179.130 177.300 -0.043 0.000 1.153 154 P CA 1.615 64.588 63.100 -0.213 0.000 0.853 154 P CB 0.001 31.630 31.700 -0.118 0.000 0.788 155 I N -0.798 119.760 120.570 -0.021 0.000 2.226 155 I HA -0.271 3.915 4.170 0.027 0.000 0.245 155 I C 2.331 178.455 176.117 0.011 0.000 1.100 155 I CA 1.513 62.827 61.300 0.023 0.000 1.374 155 I CB -0.871 37.167 38.000 0.063 0.000 1.057 155 I HN -0.084 nan 8.210 nan 0.000 0.413 156 A N 0.807 123.620 122.820 -0.011 0.000 1.883 156 A HA -0.221 4.115 4.320 0.027 0.000 0.217 156 A C 2.109 179.593 177.584 -0.167 0.000 1.186 156 A CA 1.701 53.682 52.037 -0.093 0.000 0.624 156 A CB -1.017 17.895 19.000 -0.146 0.000 0.822 156 A HN 0.330 nan 8.150 nan 0.000 0.444 157 F N 0.054 119.917 119.950 -0.145 0.000 2.146 157 F HA -0.157 4.409 4.527 0.065 0.000 0.298 157 F C 2.804 178.554 175.800 -0.083 0.000 1.096 157 F CA 1.828 59.757 58.000 -0.118 0.000 1.275 157 F CB -0.498 38.409 39.000 -0.154 0.000 1.008 157 F HN 0.279 nan 8.300 nan 0.000 0.480 158 Q N -0.589 119.270 119.800 0.099 0.000 2.084 158 Q HA -0.170 4.186 4.340 0.027 0.000 0.202 158 Q C 2.110 178.112 176.000 0.004 0.000 0.978 158 Q CA 2.056 57.887 55.803 0.046 0.000 0.844 158 Q CB -0.631 28.126 28.738 0.033 0.000 0.898 158 Q HN 0.350 nan 8.270 nan 0.000 0.426 159 T N 0.889 115.429 114.554 -0.022 0.000 2.777 159 T HA -0.128 4.238 4.350 0.027 0.000 0.266 159 T C 1.928 176.569 174.700 -0.098 0.000 1.040 159 T CA 1.192 63.261 62.100 -0.053 0.000 1.141 159 T CB -0.247 68.588 68.868 -0.056 0.000 0.868 159 T HN 0.399 nan 8.240 nan 0.000 0.444 160 A N 1.853 124.589 122.820 -0.140 0.000 1.873 160 A HA -0.083 4.253 4.320 0.027 0.000 0.215 160 A C 2.246 179.767 177.584 -0.105 0.000 1.186 160 A CA 1.916 53.837 52.037 -0.195 0.000 0.616 160 A CB -0.555 18.276 19.000 -0.281 0.000 0.823 160 A HN 0.336 nan 8.150 nan 0.000 0.442 161 R N 0.367 120.847 120.500 -0.034 0.000 2.096 161 R HA -0.111 4.245 4.340 0.027 0.000 0.240 161 R C 2.088 178.383 176.300 -0.009 0.000 1.139 161 R CA 2.183 58.288 56.100 0.008 0.000 0.952 161 R CB -0.888 29.436 30.300 0.039 0.000 0.854 161 R HN 0.396 nan 8.270 nan 0.000 0.436 162 A N -0.009 122.797 122.820 -0.023 0.000 1.930 162 A HA 0.017 4.353 4.320 0.027 0.000 0.217 162 A C 2.362 179.920 177.584 -0.044 0.000 1.175 162 A CA 1.651 53.672 52.037 -0.026 0.000 0.627 162 A CB -0.948 18.037 19.000 -0.025 0.000 0.815 162 A HN 0.513 nan 8.150 nan 0.000 0.443 163 A N -1.345 121.430 122.820 -0.075 0.000 1.930 163 A HA 0.052 4.388 4.320 0.027 0.000 0.217 163 A C 0.915 178.456 177.584 -0.072 0.000 1.175 163 A CA 1.700 53.677 52.037 -0.100 0.000 0.627 163 A CB -0.042 18.855 19.000 -0.171 0.000 0.815 163 A HN 0.411 nan 8.150 nan 0.000 0.443 164 D N -2.812 117.561 120.400 -0.045 0.000 2.445 164 D HA 0.292 4.948 4.640 0.027 0.000 0.236 164 D C -2.623 173.700 176.300 0.038 0.000 1.315 164 D CA -1.312 52.693 54.000 0.008 0.000 0.924 164 D CB 1.013 41.842 40.800 0.049 0.000 1.447 164 D HN -0.098 nan 8.370 nan 0.000 0.532 165 P HA -0.013 nan 4.420 nan 0.000 0.228 165 P C 1.006 178.343 177.300 0.062 0.000 1.151 165 P CA 0.563 63.689 63.100 0.043 0.000 0.770 165 P CB 0.344 32.061 31.700 0.029 0.000 0.786 166 N N -0.321 118.421 118.700 0.069 0.000 2.300 166 N HA -0.014 4.742 4.740 0.027 0.000 0.179 166 N C 0.895 176.470 175.510 0.108 0.000 1.016 166 N CA 0.443 53.539 53.050 0.077 0.000 0.876 166 N CB -0.328 38.200 38.487 0.069 0.000 0.979 166 N HN 0.091 nan 8.380 nan 0.000 0.432 167 A N 1.621 124.529 122.820 0.148 0.000 2.371 167 A HA 0.248 4.584 4.320 0.027 0.000 0.257 167 A C 0.226 177.937 177.584 0.212 0.000 1.089 167 A CA -0.302 51.859 52.037 0.207 0.000 0.794 167 A CB 0.578 19.793 19.000 0.359 0.000 1.029 167 A HN -0.079 nan 8.150 nan 0.000 0.488 168 K N 2.354 122.901 120.400 0.245 0.000 2.276 168 K HA 0.320 4.656 4.320 0.027 0.000 0.285 168 K C -0.759 176.078 176.600 0.396 0.000 1.062 168 K CA 0.162 56.617 56.287 0.280 0.000 0.918 168 K CB 0.814 33.519 32.500 0.341 0.000 1.055 168 K HN 0.590 nan 8.250 nan 0.000 0.477 169 L N 4.413 125.828 121.223 0.320 0.000 2.281 169 L HA 0.306 4.662 4.340 0.027 0.000 0.285 169 L C -0.333 176.826 176.870 0.482 0.000 1.074 169 L CA -0.684 54.385 54.840 0.382 0.000 0.817 169 L CB -0.024 42.234 42.059 0.332 0.000 1.168 169 L HN 0.384 nan 8.230 nan 0.000 0.434 170 Y N 3.104 123.594 120.300 0.317 0.000 2.509 170 Y HA 0.536 5.101 4.550 0.024 0.000 0.341 170 Y C -0.017 176.129 175.900 0.410 0.000 1.038 170 Y CA -0.741 57.553 58.100 0.324 0.000 1.089 170 Y CB 2.274 40.859 38.460 0.208 0.000 1.241 170 Y HN 0.407 nan 8.280 nan 0.000 0.468 171 I N 2.811 123.703 120.570 0.536 0.000 2.377 171 I HA 0.423 4.609 4.170 0.027 0.000 0.293 171 I C -1.199 175.134 176.117 0.360 0.000 0.987 171 I CA -0.427 61.158 61.300 0.475 0.000 1.185 171 I CB 0.821 39.049 38.000 0.379 0.000 1.341 171 I HN 0.701 nan 8.210 nan 0.000 0.455 172 N N 5.315 124.191 118.700 0.292 0.000 2.269 172 N HA 0.515 5.271 4.740 0.027 0.000 0.304 172 N C -1.721 173.906 175.510 0.195 0.000 1.072 172 N CA -0.360 52.819 53.050 0.216 0.000 0.802 172 N CB 1.446 40.026 38.487 0.156 0.000 1.348 172 N HN 0.595 nan 8.380 nan 0.000 0.484 173 D N 0.061 120.556 120.400 0.159 0.000 2.653 173 D HA 0.212 4.868 4.640 0.027 0.000 0.258 173 D C -1.303 175.086 176.300 0.148 0.000 1.252 173 D CA -0.271 53.822 54.000 0.156 0.000 0.777 173 D CB 1.037 41.915 40.800 0.130 0.000 1.339 173 D HN 0.448 nan 8.370 nan 0.000 0.422 174 Y N -0.399 119.986 120.300 0.142 0.000 2.596 174 Y HA 0.503 5.062 4.550 0.015 0.000 0.326 174 Y C 0.720 176.682 175.900 0.104 0.000 1.167 174 Y CA -0.805 57.364 58.100 0.117 0.000 1.246 174 Y CB 0.392 38.968 38.460 0.194 0.000 1.347 174 Y HN 0.572 nan 8.280 nan 0.000 0.515 175 N N 0.080 118.919 118.700 0.233 0.000 2.754 175 N HA -0.199 4.557 4.740 0.027 0.000 0.248 175 N C -0.863 174.641 175.510 -0.011 0.000 1.093 175 N CA 0.679 53.749 53.050 0.035 0.000 0.699 175 N CB -1.040 37.470 38.487 0.039 0.000 1.016 175 N HN 0.633 nan 8.380 nan 0.000 0.552 176 L N -0.470 120.759 121.223 0.011 0.000 3.062 176 L HA 0.204 4.560 4.340 0.027 0.000 0.255 176 L C 0.536 177.403 176.870 -0.004 0.000 1.274 176 L CA -0.245 54.603 54.840 0.013 0.000 1.047 176 L CB 0.277 42.336 42.059 0.000 0.000 1.402 176 L HN 0.123 nan 8.230 nan 0.000 0.550 177 D N -0.632 119.749 120.400 -0.033 0.000 2.350 177 D HA 0.027 4.683 4.640 0.027 0.000 0.213 177 D C 0.816 177.096 176.300 -0.033 0.000 1.031 177 D CA 0.448 54.424 54.000 -0.040 0.000 0.861 177 D CB 0.962 41.729 40.800 -0.055 0.000 0.926 177 D HN 0.128 nan 8.370 nan 0.000 0.520 178 S N -0.337 115.353 115.700 -0.017 0.000 2.532 178 S HA 0.517 5.003 4.470 0.027 0.000 0.299 178 S C 0.729 175.364 174.600 0.058 0.000 1.105 178 S CA -0.542 57.669 58.200 0.018 0.000 1.018 178 S CB 1.787 65.001 63.200 0.022 0.000 1.021 178 S HN 0.029 nan 8.310 nan 0.000 0.483 179 A N 3.198 126.039 122.820 0.035 0.000 2.067 179 A HA 0.029 4.365 4.320 0.027 0.000 0.219 179 A C 1.851 179.457 177.584 0.036 0.000 1.158 179 A CA 1.688 53.741 52.037 0.027 0.000 0.661 179 A CB -0.577 18.429 19.000 0.010 0.000 0.801 179 A HN 1.134 nan 8.150 nan 0.000 0.452 180 S N -2.523 113.212 115.700 0.059 0.000 2.556 180 S HA 0.194 4.680 4.470 0.027 0.000 0.216 180 S C 0.298 174.950 174.600 0.087 0.000 0.970 180 S CA -0.465 57.767 58.200 0.053 0.000 0.912 180 S CB -0.455 62.772 63.200 0.044 0.000 0.790 180 S HN 0.412 nan 8.310 nan 0.000 0.504 181 Y N 4.009 124.297 120.300 -0.019 0.000 2.425 181 Y HA 0.320 4.884 4.550 0.024 0.000 0.331 181 Y C -1.866 174.016 175.900 -0.030 0.000 1.157 181 Y CA -2.068 56.022 58.100 -0.017 0.000 1.372 181 Y CB 0.626 39.080 38.460 -0.011 0.000 1.253 181 Y HN -0.015 nan 8.280 nan 0.000 0.536 182 P HA -0.278 nan 4.420 nan 0.000 0.215 182 P C 1.303 178.446 177.300 -0.262 0.000 1.163 182 P CA 2.514 65.399 63.100 -0.359 0.000 0.894 182 P CB 0.170 31.607 31.700 -0.438 0.000 0.791 183 K N -0.904 119.311 120.400 -0.307 0.000 2.044 183 K HA -0.174 4.162 4.320 0.027 0.000 0.210 183 K C 1.934 178.454 176.600 -0.133 0.000 1.049 183 K CA 2.372 58.589 56.287 -0.117 0.000 0.927 183 K CB -0.731 31.831 32.500 0.104 0.000 0.713 183 K HN 0.106 nan 8.250 nan 0.000 0.443 184 T N 1.418 115.970 114.554 -0.003 0.000 2.652 184 T HA -0.210 4.156 4.350 0.027 0.000 0.267 184 T C 1.836 176.473 174.700 -0.106 0.000 1.039 184 T CA 1.869 63.945 62.100 -0.039 0.000 1.153 184 T CB -0.333 68.557 68.868 0.036 0.000 0.863 184 T HN 0.435 nan 8.240 nan 0.000 0.428 185 Q N 1.024 120.771 119.800 -0.089 0.000 2.124 185 Q HA -0.001 4.355 4.340 0.027 0.000 0.202 185 Q C 2.725 178.640 176.000 -0.142 0.000 0.977 185 Q CA 1.381 57.126 55.803 -0.098 0.000 0.850 185 Q CB -0.416 28.275 28.738 -0.078 0.000 0.901 185 Q HN 0.571 nan 8.270 nan 0.000 0.429 186 A N 1.390 124.100 122.820 -0.182 0.000 1.873 186 A HA -0.156 4.180 4.320 0.027 0.000 0.215 186 A C 2.090 179.460 177.584 -0.358 0.000 1.186 186 A CA 1.072 52.984 52.037 -0.210 0.000 0.616 186 A CB -0.669 18.236 19.000 -0.159 0.000 0.823 186 A HN 0.415 nan 8.150 nan 0.000 0.442 187 I N -0.371 119.828 120.570 -0.617 0.000 2.361 187 I HA -0.193 3.993 4.170 0.027 0.000 0.251 187 I C 2.166 178.123 176.117 -0.266 0.000 1.133 187 I CA 1.128 61.991 61.300 -0.728 0.000 1.413 187 I CB 0.029 37.586 38.000 -0.738 0.000 1.073 187 I HN 0.166 nan 8.210 nan 0.000 0.424 188 V N 1.693 121.488 119.914 -0.198 0.000 2.261 188 V HA -0.304 3.832 4.120 0.027 0.000 0.246 188 V C 2.172 178.198 176.094 -0.113 0.000 1.047 188 V CA 2.245 64.476 62.300 -0.116 0.000 1.015 188 V CB -0.974 30.794 31.823 -0.093 0.000 0.642 188 V HN 0.506 nan 8.190 nan 0.000 0.446 189 N N 0.028 118.647 118.700 -0.135 0.000 2.120 189 N HA -0.128 4.628 4.740 0.027 0.000 0.188 189 N C 1.955 177.345 175.510 -0.200 0.000 1.024 189 N CA 1.052 54.020 53.050 -0.138 0.000 0.852 189 N CB -0.381 38.031 38.487 -0.125 0.000 1.003 189 N HN 0.343 nan 8.380 nan 0.000 0.424 190 R N 0.832 121.178 120.500 -0.258 0.000 2.075 190 R HA 0.038 4.394 4.340 0.027 0.000 0.232 190 R C 2.256 178.253 176.300 -0.505 0.000 1.126 190 R CA 0.427 56.200 56.100 -0.544 0.000 0.963 190 R CB -1.106 28.864 30.300 -0.551 0.000 0.858 190 R HN 0.122 nan 8.270 nan 0.000 0.435 191 V N 1.558 121.423 119.914 -0.082 0.000 2.427 191 V HA -0.206 3.930 4.120 0.027 0.000 0.248 191 V C 2.330 178.449 176.094 0.042 0.000 1.051 191 V CA 1.536 63.935 62.300 0.164 0.000 1.048 191 V CB -0.367 31.529 31.823 0.123 0.000 0.666 191 V HN 0.296 nan 8.190 nan 0.000 0.456 192 K N -0.280 120.092 120.400 -0.048 0.000 2.026 192 K HA -0.222 4.114 4.320 0.027 0.000 0.208 192 K C 2.314 178.882 176.600 -0.053 0.000 1.048 192 K CA 1.733 57.991 56.287 -0.048 0.000 0.929 192 K CB -0.209 32.251 32.500 -0.067 0.000 0.713 192 K HN 0.550 nan 8.250 nan 0.000 0.439 193 Q N -0.522 119.201 119.800 -0.129 0.000 2.084 193 Q HA -0.171 4.185 4.340 0.027 0.000 0.202 193 Q C 2.056 178.027 176.000 -0.049 0.000 0.978 193 Q CA 1.207 56.924 55.803 -0.144 0.000 0.844 193 Q CB -0.072 28.503 28.738 -0.272 0.000 0.898 193 Q HN 0.442 nan 8.270 nan 0.000 0.426 194 W N 1.209 122.473 121.300 -0.061 0.000 2.355 194 W HA -0.079 4.606 4.660 0.041 0.000 0.309 194 W C 2.146 178.608 176.519 -0.095 0.000 1.206 194 W CA 0.834 58.125 57.345 -0.090 0.000 1.284 194 W CB -0.540 28.832 29.460 -0.146 0.000 1.145 194 W HN 0.201 nan 8.180 nan 0.000 0.502 195 R N 0.014 120.596 120.500 0.137 0.000 2.115 195 R HA -0.069 4.287 4.340 0.027 0.000 0.230 195 R C 2.349 178.670 176.300 0.034 0.000 1.111 195 R CA 1.469 57.596 56.100 0.047 0.000 0.976 195 R CB -0.712 29.596 30.300 0.014 0.000 0.870 195 R HN 0.013 nan 8.270 nan 0.000 0.445 196 A N 0.878 123.715 122.820 0.029 0.000 2.015 196 A HA -0.015 4.321 4.320 0.027 0.000 0.219 196 A C 2.081 179.680 177.584 0.025 0.000 1.163 196 A CA 1.483 53.529 52.037 0.014 0.000 0.646 196 A CB -0.240 18.758 19.000 -0.004 0.000 0.806 196 A HN 0.361 nan 8.150 nan 0.000 0.448 197 A N -1.956 120.894 122.820 0.049 0.000 2.251 197 A HA 0.436 4.772 4.320 0.027 0.000 0.209 197 A C 1.643 179.257 177.584 0.050 0.000 1.187 197 A CA 1.108 53.178 52.037 0.056 0.000 0.823 197 A CB -0.723 18.332 19.000 0.091 0.000 0.846 197 A HN 1.784 nan 8.150 nan 0.000 0.486 198 G N -1.567 107.257 108.800 0.041 0.000 2.159 198 G HA2 -0.185 3.791 3.960 0.027 0.000 0.227 198 G HA3 -0.185 3.791 3.960 0.027 0.000 0.227 198 G C 0.127 175.039 174.900 0.019 0.000 0.986 198 G CA -0.019 45.098 45.100 0.028 0.000 0.651 198 G HN 0.744 nan 8.290 nan 0.000 0.523 199 V N 2.591 122.513 119.914 0.014 0.000 2.521 199 V HA 0.347 4.483 4.120 0.027 0.000 0.286 199 V C -0.872 175.183 176.094 -0.066 0.000 1.034 199 V CA -0.559 61.715 62.300 -0.044 0.000 1.045 199 V CB 1.195 32.939 31.823 -0.132 0.000 0.974 199 V HN 0.263 nan 8.190 nan 0.000 0.480 200 P HA 0.217 nan 4.420 nan 0.000 0.230 200 P C -0.294 177.027 177.300 0.034 0.000 1.791 200 P CA 0.139 63.257 63.100 0.030 0.000 1.020 200 P CB -0.177 31.578 31.700 0.092 0.000 1.977 201 I N 2.069 122.539 120.570 -0.166 0.000 2.281 201 I HA 0.115 4.301 4.170 0.027 0.000 0.293 201 I C 1.063 177.126 176.117 -0.091 0.000 1.085 201 I CA -0.255 60.890 61.300 -0.260 0.000 1.257 201 I CB 0.751 38.462 38.000 -0.482 0.000 1.430 201 I HN -0.040 nan 8.210 nan 0.000 0.489 202 D N 4.732 125.122 120.400 -0.016 0.000 2.277 202 D HA 0.070 4.726 4.640 0.027 0.000 0.208 202 D C 0.930 177.061 176.300 -0.282 0.000 0.962 202 D CA 0.634 54.582 54.000 -0.086 0.000 0.865 202 D CB 0.640 41.435 40.800 -0.007 0.000 0.939 202 D HN 0.672 nan 8.370 nan 0.000 0.510 203 G N -0.325 108.186 108.800 -0.481 0.000 2.677 203 G HA2 0.564 4.540 3.960 0.027 0.000 0.291 203 G HA3 0.564 4.540 3.960 0.027 0.000 0.291 203 G C -1.527 173.093 174.900 -0.467 0.000 1.435 203 G CA -0.711 43.915 45.100 -0.791 0.000 0.826 203 G HN -0.016 nan 8.290 nan 0.000 0.491 204 I N 0.818 121.272 120.570 -0.194 0.000 2.406 204 I HA 0.532 4.718 4.170 0.027 0.000 0.290 204 I C 0.582 176.867 176.117 0.282 0.000 0.999 204 I CA -0.789 60.562 61.300 0.086 0.000 1.124 204 I CB 2.193 40.220 38.000 0.045 0.000 1.289 204 I HN 0.587 nan 8.210 nan 0.000 0.441 205 G N 3.075 112.104 108.800 0.381 0.000 2.368 205 G HA2 0.403 4.379 3.960 0.027 0.000 0.320 205 G HA3 0.403 4.379 3.960 0.027 0.000 0.320 205 G C -0.808 174.172 174.900 0.133 0.000 1.158 205 G CA -0.286 44.987 45.100 0.290 0.000 0.912 205 G HN 0.474 nan 8.290 nan 0.000 0.456 206 S N 1.768 117.508 115.700 0.067 0.000 2.461 206 S HA 0.188 4.674 4.470 0.027 0.000 0.322 206 S C 1.331 175.901 174.600 -0.050 0.000 1.063 206 S CA -0.585 57.627 58.200 0.019 0.000 1.120 206 S CB 0.938 64.142 63.200 0.007 0.000 0.968 206 S HN 0.666 nan 8.310 nan 0.000 0.467 207 Q N 2.266 122.023 119.800 -0.072 0.000 2.096 207 Q HA -0.106 4.250 4.340 0.027 0.000 0.208 207 Q C 0.197 175.979 176.000 -0.362 0.000 0.993 207 Q CA 1.478 57.124 55.803 -0.261 0.000 0.862 207 Q CB -0.366 28.265 28.738 -0.178 0.000 0.915 207 Q HN 0.925 nan 8.270 nan 0.000 0.416 208 T N 0.548 114.992 114.554 -0.185 0.000 3.967 208 T HA -0.132 4.234 4.350 0.027 0.000 0.366 208 T C -0.752 173.843 174.700 -0.174 0.000 0.759 208 T CA 0.317 62.331 62.100 -0.144 0.000 1.971 208 T CB -1.610 67.183 68.868 -0.125 0.000 1.806 208 T HN 0.369 nan 8.240 nan 0.000 0.825 209 H N 1.198 120.279 119.070 0.017 0.000 3.008 209 H HA 0.418 4.986 4.556 0.019 0.000 0.268 209 H C 0.913 176.243 175.328 0.004 0.000 1.323 209 H CA -0.221 55.848 56.048 0.035 0.000 1.401 209 H CB 0.187 29.990 29.762 0.068 0.000 1.556 209 H HN 0.477 nan 8.280 nan 0.000 0.502 210 L N 1.417 122.678 121.223 0.062 0.000 2.375 210 L HA 0.341 4.697 4.340 0.027 0.000 0.268 210 L C 0.790 177.661 176.870 0.000 0.000 1.058 210 L CA -0.599 54.242 54.840 0.002 0.000 0.803 210 L CB 1.287 43.309 42.059 -0.062 0.000 1.212 210 L HN 0.337 nan 8.230 nan 0.000 0.451 211 S N 0.156 115.848 115.700 -0.014 0.000 2.722 211 S HA 0.606 5.092 4.470 0.027 0.000 0.292 211 S C -0.057 174.532 174.600 -0.019 0.000 1.135 211 S CA -0.699 57.493 58.200 -0.013 0.000 1.003 211 S CB 1.762 64.953 63.200 -0.015 0.000 1.067 211 S HN 0.703 nan 8.310 nan 0.000 0.546 212 A N 0.318 123.133 122.820 -0.009 0.000 2.567 212 A HA 0.456 4.792 4.320 0.027 0.000 0.240 212 A C 1.462 179.041 177.584 -0.010 0.000 1.053 212 A CA 0.546 52.580 52.037 -0.006 0.000 0.755 212 A CB -1.326 17.677 19.000 0.005 0.000 0.978 212 A HN 1.823 nan 8.150 nan 0.000 0.507 213 G N 1.486 110.279 108.800 -0.011 0.000 2.176 213 G HA2 -0.295 3.681 3.960 0.027 0.000 0.253 213 G HA3 -0.295 3.681 3.960 0.027 0.000 0.253 213 G C 0.680 175.569 174.900 -0.018 0.000 0.979 213 G CA 0.725 45.819 45.100 -0.010 0.000 0.641 213 G HN 0.828 nan 8.290 nan 0.000 0.530 214 Q N 0.137 119.920 119.800 -0.029 0.000 2.444 214 Q HA 0.247 4.603 4.340 0.027 0.000 0.206 214 Q C 2.599 178.574 176.000 -0.040 0.000 0.948 214 Q CA 0.589 56.370 55.803 -0.036 0.000 0.946 214 Q CB 0.075 28.787 28.738 -0.043 0.000 1.027 214 Q HN 0.553 nan 8.270 nan 0.000 0.513 215 G N 1.338 110.112 108.800 -0.044 0.000 2.418 215 G HA2 -0.276 3.700 3.960 0.027 0.000 0.217 215 G HA3 -0.276 3.700 3.960 0.027 0.000 0.217 215 G C 1.512 176.397 174.900 -0.024 0.000 1.158 215 G CA 0.831 45.905 45.100 -0.043 0.000 0.771 215 G HN 0.414 nan 8.290 nan 0.000 0.545 216 A N 0.962 123.774 122.820 -0.014 0.000 1.917 216 A HA 0.043 4.379 4.320 0.027 0.000 0.219 216 A C 2.709 180.287 177.584 -0.009 0.000 1.182 216 A CA 2.280 54.312 52.037 -0.007 0.000 0.633 216 A CB -1.137 17.861 19.000 -0.003 0.000 0.819 216 A HN 0.600 nan 8.150 nan 0.000 0.448 217 G N -0.854 107.938 108.800 -0.013 0.000 2.448 217 G HA2 -0.059 3.917 3.960 0.027 0.000 0.219 217 G HA3 -0.059 3.917 3.960 0.027 0.000 0.219 217 G C 1.401 176.293 174.900 -0.013 0.000 1.127 217 G CA 1.079 46.172 45.100 -0.012 0.000 0.766 217 G HN 0.361 nan 8.290 nan 0.000 0.552 218 V N 0.974 120.877 119.914 -0.019 0.000 2.594 218 V HA -0.125 4.011 4.120 0.027 0.000 0.253 218 V C 2.828 178.914 176.094 -0.013 0.000 1.069 218 V CA 1.090 63.379 62.300 -0.020 0.000 1.082 218 V CB -0.356 31.450 31.823 -0.028 0.000 0.680 218 V HN 0.377 nan 8.190 nan 0.000 0.469 219 L N -0.602 120.616 121.223 -0.009 0.000 2.127 219 L HA -0.255 4.101 4.340 0.027 0.000 0.211 219 L C 2.520 179.386 176.870 -0.006 0.000 1.089 219 L CA 1.561 56.397 54.840 -0.006 0.000 0.757 219 L CB -0.320 41.737 42.059 -0.002 0.000 0.899 219 L HN 0.377 nan 8.230 nan 0.000 0.434 220 Q N -1.228 118.569 119.800 -0.005 0.000 2.349 220 Q HA 0.129 4.485 4.340 0.027 0.000 0.209 220 Q C 2.269 178.266 176.000 -0.005 0.000 0.920 220 Q CA 0.990 56.791 55.803 -0.004 0.000 0.901 220 Q CB -0.131 28.607 28.738 -0.001 0.000 1.021 220 Q HN 0.389 nan 8.270 nan 0.000 0.519 221 A N 0.535 123.353 122.820 -0.005 0.000 1.873 221 A HA -0.144 4.192 4.320 0.027 0.000 0.215 221 A C 1.931 179.509 177.584 -0.009 0.000 1.186 221 A CA 1.219 53.253 52.037 -0.005 0.000 0.616 221 A CB -0.696 18.301 19.000 -0.005 0.000 0.823 221 A HN 0.341 nan 8.150 nan 0.000 0.442 222 L N 0.329 121.546 121.223 -0.010 0.000 2.017 222 L HA -0.044 4.312 4.340 0.027 0.000 0.208 222 L C -0.774 176.090 176.870 -0.010 0.000 1.073 222 L CA 2.271 57.105 54.840 -0.010 0.000 0.745 222 L CB -1.204 40.848 42.059 -0.013 0.000 0.894 222 L HN 0.162 nan 8.230 nan 0.000 0.432 223 P HA -0.157 nan 4.420 nan 0.000 0.218 223 P C 1.884 179.175 177.300 -0.014 0.000 1.149 223 P CA 1.007 64.100 63.100 -0.011 0.000 0.817 223 P CB -0.040 31.654 31.700 -0.010 0.000 0.785 224 L N -0.916 120.299 121.223 -0.014 0.000 2.046 224 L HA -0.125 4.231 4.340 0.027 0.000 0.208 224 L C 2.123 178.978 176.870 -0.025 0.000 1.077 224 L CA 1.758 56.586 54.840 -0.019 0.000 0.747 224 L CB -1.289 40.759 42.059 -0.018 0.000 0.896 224 L HN -0.118 nan 8.230 nan 0.000 0.432 225 L N -0.618 120.592 121.223 -0.022 0.000 2.083 225 L HA -0.177 4.179 4.340 0.027 0.000 0.209 225 L C 2.588 179.444 176.870 -0.022 0.000 1.083 225 L CA 1.162 55.988 54.840 -0.024 0.000 0.752 225 L CB -0.923 41.128 42.059 -0.013 0.000 0.899 225 L HN 0.380 nan 8.230 nan 0.000 0.433 226 A N -0.075 122.734 122.820 -0.018 0.000 2.067 226 A HA -0.158 4.178 4.320 0.027 0.000 0.219 226 A C 2.415 179.986 177.584 -0.022 0.000 1.158 226 A CA 1.486 53.512 52.037 -0.018 0.000 0.661 226 A CB -0.508 18.483 19.000 -0.014 0.000 0.801 226 A HN 0.526 nan 8.150 nan 0.000 0.452 227 S N -0.350 115.336 115.700 -0.023 0.000 2.555 227 S HA 0.207 4.693 4.470 0.027 0.000 0.230 227 S C 1.715 176.298 174.600 -0.030 0.000 0.978 227 S CA 0.845 59.030 58.200 -0.025 0.000 0.934 227 S CB -0.373 62.811 63.200 -0.026 0.000 0.766 227 S HN 0.775 nan 8.310 nan 0.000 0.533 228 A N 1.144 123.944 122.820 -0.033 0.000 2.119 228 A HA 0.457 4.793 4.320 0.027 0.000 0.217 228 A C 1.931 179.498 177.584 -0.030 0.000 1.153 228 A CA 0.813 52.829 52.037 -0.035 0.000 0.692 228 A CB -1.282 17.697 19.000 -0.035 0.000 0.799 228 A HN 1.570 nan 8.150 nan 0.000 0.458 229 G N -0.956 107.827 108.800 -0.028 0.000 2.157 229 G HA2 -0.232 3.744 3.960 0.027 0.000 0.248 229 G HA3 -0.232 3.744 3.960 0.027 0.000 0.248 229 G C 0.483 175.365 174.900 -0.030 0.000 0.979 229 G CA 0.825 45.910 45.100 -0.025 0.000 0.650 229 G HN 1.470 nan 8.290 nan 0.000 0.529 230 T N -0.892 113.637 114.554 -0.042 0.000 2.918 230 T HA 0.542 4.908 4.350 0.027 0.000 0.302 230 T C -0.308 174.358 174.700 -0.056 0.000 1.045 230 T CA -0.547 61.516 62.100 -0.061 0.000 1.114 230 T CB 1.902 70.710 68.868 -0.100 0.000 0.965 230 T HN 0.038 nan 8.240 nan 0.000 0.540 231 P HA -0.026 nan 4.420 nan 0.000 0.220 231 P C 0.176 177.456 177.300 -0.033 0.000 1.148 231 P CA 1.125 64.206 63.100 -0.032 0.000 0.803 231 P CB 0.250 31.940 31.700 -0.017 0.000 0.782 232 E N -0.878 119.275 120.200 -0.079 0.000 2.416 232 E HA 0.512 4.878 4.350 0.027 0.000 0.273 232 E C -0.970 175.580 176.600 -0.083 0.000 0.935 232 E CA -1.182 55.188 56.400 -0.051 0.000 0.784 232 E CB 3.011 32.716 29.700 0.009 0.000 1.301 232 E HN -0.202 nan 8.360 nan 0.000 0.454 233 V N -2.703 117.235 119.914 0.039 0.000 3.087 233 V HA 0.996 5.132 4.120 0.027 0.000 0.306 233 V C -1.343 174.863 176.094 0.188 0.000 1.187 233 V CA -0.719 61.639 62.300 0.098 0.000 0.999 233 V CB 1.506 33.352 31.823 0.039 0.000 1.049 233 V HN 0.934 nan 8.190 nan 0.000 0.431 234 A N 3.259 126.219 122.820 0.233 0.000 2.604 234 A HA 0.841 5.177 4.320 0.027 0.000 0.295 234 A C -1.352 176.266 177.584 0.056 0.000 1.067 234 A CA -0.634 51.482 52.037 0.132 0.000 0.683 234 A CB 1.737 20.849 19.000 0.186 0.000 1.281 234 A HN 0.997 nan 8.150 nan 0.000 0.407 235 I N 2.893 123.449 120.570 -0.023 0.000 2.301 235 I HA 0.199 4.385 4.170 0.027 0.000 0.292 235 I C 1.574 177.659 176.117 -0.053 0.000 1.046 235 I CA 0.478 61.745 61.300 -0.055 0.000 1.282 235 I CB 0.304 38.248 38.000 -0.093 0.000 1.409 235 I HN 0.890 nan 8.210 nan 0.000 0.484 236 T N 1.812 116.322 114.554 -0.073 0.000 3.040 236 T HA 0.177 4.543 4.350 0.027 0.000 0.252 236 T C 0.716 175.351 174.700 -0.108 0.000 1.064 236 T CA 0.263 62.308 62.100 -0.091 0.000 1.110 236 T CB 0.146 68.935 68.868 -0.132 0.000 0.921 236 T HN 0.575 nan 8.240 nan 0.000 0.480 237 E N 0.966 121.022 120.200 -0.240 0.000 4.120 237 E HA 0.336 4.702 4.350 0.027 0.000 0.202 237 E C -1.150 175.280 176.600 -0.283 0.000 1.067 237 E CA -0.490 55.724 56.400 -0.311 0.000 1.424 237 E CB 0.699 29.772 29.700 -1.045 0.000 1.164 237 E HN 0.216 nan 8.360 nan 0.000 0.439 238 L N 2.876 124.067 121.223 -0.054 0.000 2.499 238 L HA 0.141 4.497 4.340 0.027 0.000 0.273 238 L C -0.663 176.321 176.870 0.190 0.000 1.195 238 L CA 0.742 55.588 54.840 0.011 0.000 0.882 238 L CB 0.109 42.209 42.059 0.069 0.000 1.133 238 L HN 0.195 nan 8.230 nan 0.000 0.483 239 D N 3.153 123.637 120.400 0.140 0.000 2.706 239 D HA 0.497 5.153 4.640 0.027 0.000 0.225 239 D C -1.501 174.835 176.300 0.060 0.000 1.241 239 D CA -0.549 53.597 54.000 0.243 0.000 0.784 239 D CB 1.347 42.403 40.800 0.426 0.000 1.521 239 D HN 0.252 nan 8.370 nan 0.000 0.461 240 V N 0.295 120.214 119.914 0.008 0.000 2.525 240 V HA 0.767 4.903 4.120 0.027 0.000 0.299 240 V C 0.304 176.427 176.094 0.049 0.000 1.034 240 V CA -1.050 61.210 62.300 -0.067 0.000 0.863 240 V CB 1.421 33.059 31.823 -0.308 0.000 0.999 240 V HN 0.994 nan 8.190 nan 0.000 0.423 241 A N 3.418 126.263 122.820 0.041 0.000 2.548 241 A HA 0.518 4.854 4.320 0.027 0.000 0.247 241 A C 1.560 179.173 177.584 0.049 0.000 1.067 241 A CA 1.081 53.145 52.037 0.045 0.000 0.757 241 A CB -0.473 18.538 19.000 0.017 0.000 0.996 241 A HN 2.307 nan 8.150 nan 0.000 0.504 242 G N 1.581 110.422 108.800 0.068 0.000 2.258 242 G HA2 0.126 4.102 3.960 0.027 0.000 0.233 242 G HA3 0.126 4.102 3.960 0.027 0.000 0.233 242 G C 1.117 176.082 174.900 0.109 0.000 1.006 242 G CA 0.986 46.128 45.100 0.069 0.000 0.620 242 G HN 2.623 nan 8.290 nan 0.000 0.511 243 A N -0.909 122.012 122.820 0.168 0.000 2.748 243 A HA 0.029 4.365 4.320 0.027 0.000 0.297 243 A C 1.262 179.008 177.584 0.270 0.000 1.508 243 A CA 1.946 54.173 52.037 0.317 0.000 0.799 243 A CB -1.990 17.171 19.000 0.268 0.000 1.011 243 A HN 2.459 nan 8.150 nan 0.000 0.500 244 S N -0.441 115.367 115.700 0.180 0.000 2.537 244 S HA 0.373 4.859 4.470 0.027 0.000 0.286 244 S C -0.468 174.248 174.600 0.193 0.000 1.299 244 S CA -0.446 57.836 58.200 0.136 0.000 1.067 244 S CB 0.598 63.845 63.200 0.077 0.000 0.864 244 S HN 0.307 nan 8.310 nan 0.000 0.494 245 P HA -0.058 nan 4.420 nan 0.000 0.218 245 P C 1.389 178.767 177.300 0.130 0.000 1.148 245 P CA 1.182 64.364 63.100 0.137 0.000 0.822 245 P CB -0.054 31.686 31.700 0.067 0.000 0.784 246 T N -0.787 113.820 114.554 0.089 0.000 2.746 246 T HA -0.149 4.217 4.350 0.027 0.000 0.267 246 T C 1.389 176.125 174.700 0.060 0.000 1.039 246 T CA 1.504 63.642 62.100 0.062 0.000 1.142 246 T CB -0.910 67.982 68.868 0.040 0.000 0.866 246 T HN 0.183 nan 8.240 nan 0.000 0.444 247 D N -0.011 120.420 120.400 0.052 0.000 2.097 247 D HA -0.052 4.604 4.640 0.027 0.000 0.197 247 D C 1.953 178.246 176.300 -0.012 0.000 0.984 247 D CA 1.098 55.092 54.000 -0.010 0.000 0.826 247 D CB -0.277 40.480 40.800 -0.073 0.000 0.973 247 D HN 0.375 nan 8.370 nan 0.000 0.460 248 Y N 1.220 121.550 120.300 0.050 0.000 2.145 248 Y HA -0.179 4.386 4.550 0.025 0.000 0.286 248 Y C 2.581 178.517 175.900 0.060 0.000 1.145 248 Y CA 0.609 58.751 58.100 0.070 0.000 1.148 248 Y CB -0.587 37.922 38.460 0.083 0.000 0.981 248 Y HN -0.192 nan 8.280 nan 0.000 0.507 249 V N 0.347 120.383 119.914 0.203 0.000 2.343 249 V HA -0.311 3.825 4.120 0.027 0.000 0.247 249 V C 2.068 178.210 176.094 0.081 0.000 1.051 249 V CA 1.940 64.312 62.300 0.120 0.000 1.036 249 V CB -0.625 31.244 31.823 0.077 0.000 0.654 249 V HN 0.450 nan 8.190 nan 0.000 0.451 250 N N 0.267 119.003 118.700 0.059 0.000 2.104 250 N HA -0.139 4.617 4.740 0.027 0.000 0.190 250 N C 1.770 177.294 175.510 0.023 0.000 1.024 250 N CA 1.499 54.566 53.050 0.029 0.000 0.853 250 N CB -0.461 38.034 38.487 0.012 0.000 1.008 250 N HN 0.361 nan 8.380 nan 0.000 0.424 251 V N 0.634 120.562 119.914 0.023 0.000 2.358 251 V HA -0.146 3.990 4.120 0.027 0.000 0.246 251 V C 2.422 178.532 176.094 0.026 0.000 1.047 251 V CA 1.025 63.330 62.300 0.008 0.000 1.035 251 V CB -0.437 31.378 31.823 -0.013 0.000 0.658 251 V HN 0.058 nan 8.190 nan 0.000 0.452 252 V N 0.715 120.674 119.914 0.075 0.000 2.295 252 V HA -0.242 3.894 4.120 0.027 0.000 0.246 252 V C 2.340 178.457 176.094 0.038 0.000 1.049 252 V CA 2.154 64.500 62.300 0.078 0.000 1.024 252 V CB -0.864 31.047 31.823 0.147 0.000 0.648 252 V HN 0.564 nan 8.190 nan 0.000 0.447 253 N N 0.570 119.292 118.700 0.036 0.000 2.166 253 N HA -0.115 4.641 4.740 0.027 0.000 0.186 253 N C 1.904 177.418 175.510 0.006 0.000 1.019 253 N CA 1.607 54.669 53.050 0.020 0.000 0.856 253 N CB -0.552 37.946 38.487 0.019 0.000 0.993 253 N HN 0.495 nan 8.380 nan 0.000 0.426 254 A N 0.485 123.307 122.820 0.003 0.000 1.908 254 A HA -0.202 4.134 4.320 0.027 0.000 0.218 254 A C 2.710 180.286 177.584 -0.014 0.000 1.181 254 A CA 1.656 53.689 52.037 -0.007 0.000 0.627 254 A CB -1.246 17.747 19.000 -0.011 0.000 0.818 254 A HN 0.494 nan 8.150 nan 0.000 0.445 255 c N -0.626 117.961 118.600 -0.022 0.000 2.446 255 c HA 0.047 4.633 4.570 0.027 0.000 0.277 255 c C 2.623 176.695 174.090 -0.030 0.000 1.275 255 c CA 0.968 57.274 56.329 -0.038 0.000 1.727 255 c CB -1.562 40.905 42.510 -0.072 0.000 2.010 255 c HN 0.588 nan 8.230 nan 0.000 0.486 256 L N 1.048 122.261 121.223 -0.017 0.000 2.079 256 L HA -0.164 4.192 4.340 0.027 0.000 0.210 256 L C 2.221 179.086 176.870 -0.009 0.000 1.081 256 L CA 2.097 56.931 54.840 -0.010 0.000 0.752 256 L CB -0.870 41.190 42.059 0.003 0.000 0.896 256 L HN 0.535 nan 8.230 nan 0.000 0.433 257 N N -1.059 117.636 118.700 -0.007 0.000 2.459 257 N HA -0.037 4.719 4.740 0.027 0.000 0.181 257 N C 0.030 175.535 175.510 -0.008 0.000 1.046 257 N CA 0.015 53.062 53.050 -0.006 0.000 0.904 257 N CB 0.409 38.893 38.487 -0.004 0.000 0.964 257 N HN 0.040 nan 8.380 nan 0.000 0.444 258 V N 1.704 121.610 119.914 -0.012 0.000 2.333 258 V HA 0.061 4.197 4.120 0.027 0.000 0.274 258 V C 0.932 177.018 176.094 -0.013 0.000 1.028 258 V CA -0.297 61.996 62.300 -0.012 0.000 0.851 258 V CB 1.454 33.270 31.823 -0.013 0.000 1.000 258 V HN 0.037 nan 8.190 nan 0.000 0.456 259 Q N 4.358 124.152 119.800 -0.009 0.000 2.112 259 Q HA -0.204 4.152 4.340 0.027 0.000 0.206 259 Q C 2.136 178.132 176.000 -0.007 0.000 0.987 259 Q CA 2.501 58.299 55.803 -0.007 0.000 0.858 259 Q CB -0.170 28.565 28.738 -0.005 0.000 0.905 259 Q HN 0.940 nan 8.270 nan 0.000 0.420 260 S N -1.780 113.917 115.700 -0.006 0.000 2.607 260 S HA 0.008 4.494 4.470 0.027 0.000 0.224 260 S C 0.847 175.449 174.600 0.003 0.000 0.969 260 S CA 0.136 58.335 58.200 -0.001 0.000 0.927 260 S CB -0.758 62.438 63.200 -0.006 0.000 0.772 260 S HN 0.443 nan 8.310 nan 0.000 0.533 261 c N 3.582 122.176 118.600 -0.009 0.000 2.540 261 c HA 0.483 5.069 4.570 0.027 0.000 0.377 261 c C 1.955 176.014 174.090 -0.053 0.000 1.274 261 c CA -0.283 56.033 56.329 -0.021 0.000 1.718 261 c CB -0.968 41.519 42.510 -0.038 0.000 2.391 261 c HN 0.539 nan 8.230 nan 0.000 0.565 262 V N 4.957 124.842 119.914 -0.048 0.000 3.235 262 V HA 0.522 4.658 4.120 0.027 0.000 0.259 262 V C 1.022 176.871 176.094 -0.409 0.000 1.133 262 V CA 1.202 63.435 62.300 -0.111 0.000 1.128 262 V CB -1.015 30.830 31.823 0.036 0.000 0.757 262 V HN 1.221 nan 8.190 nan 0.000 0.469 263 G N -0.650 107.848 108.800 -0.504 0.000 2.320 263 G HA2 0.545 4.521 3.960 0.027 0.000 0.296 263 G HA3 0.545 4.521 3.960 0.027 0.000 0.296 263 G C -1.815 172.758 174.900 -0.546 0.000 1.306 263 G CA -0.615 43.961 45.100 -0.874 0.000 0.836 263 G HN 0.215 nan 8.290 nan 0.000 0.517 264 I N 0.167 120.405 120.570 -0.553 0.000 2.647 264 I HA 0.559 4.745 4.170 0.027 0.000 0.295 264 I C -0.580 175.397 176.117 -0.232 0.000 1.078 264 I CA -0.739 60.299 61.300 -0.437 0.000 1.048 264 I CB 2.826 40.343 38.000 -0.804 0.000 1.239 264 I HN 0.382 nan 8.210 nan 0.000 0.421 265 T N 4.606 119.132 114.554 -0.046 0.000 2.840 265 T HA 0.441 4.807 4.350 0.027 0.000 0.287 265 T C -0.398 174.369 174.700 0.110 0.000 0.991 265 T CA -0.424 61.723 62.100 0.079 0.000 0.964 265 T CB 1.891 70.815 68.868 0.093 0.000 0.954 265 T HN 0.148 nan 8.240 nan 0.000 0.438 266 V N 3.358 123.380 119.914 0.179 0.000 2.567 266 V HA 0.282 4.418 4.120 0.027 0.000 0.289 266 V C 0.105 176.324 176.094 0.209 0.000 1.049 266 V CA -0.871 61.586 62.300 0.262 0.000 0.969 266 V CB 1.585 33.637 31.823 0.381 0.000 0.995 266 V HN 0.898 nan 8.190 nan 0.000 0.471 267 W N 5.698 127.009 121.300 0.018 0.000 1.303 267 W HA 0.470 5.129 4.660 -0.002 0.000 0.478 267 W C 0.611 177.118 176.519 -0.021 0.000 0.604 267 W CA 0.693 58.013 57.345 -0.042 0.000 2.319 267 W CB 0.094 29.556 29.460 0.003 0.000 1.443 267 W HN 0.883 nan 8.180 nan 0.000 0.249 268 G N 0.040 108.704 108.800 -0.227 0.000 2.357 268 G HA2 -0.118 3.858 3.960 0.027 0.000 0.643 268 G HA3 -0.118 3.858 3.960 0.027 0.000 0.643 268 G C -0.636 174.187 174.900 -0.128 0.000 1.358 268 G CA -0.643 44.326 45.100 -0.219 0.000 0.986 268 G HN 0.049 nan 8.290 nan 0.000 0.620 269 V N 0.660 120.493 119.914 -0.136 0.000 2.543 269 V HA 0.633 4.769 4.120 0.027 0.000 0.232 269 V C 1.828 177.916 176.094 -0.011 0.000 1.087 269 V CA 2.034 64.273 62.300 -0.102 0.000 1.113 269 V CB -0.401 31.313 31.823 -0.182 0.000 0.779 269 V HN 1.913 nan 8.190 nan 0.000 0.495 270 A N -0.045 122.680 122.820 -0.159 0.000 2.305 270 A HA 0.378 4.714 4.320 0.027 0.000 0.322 270 A C 0.783 178.276 177.584 -0.152 0.000 1.187 270 A CA -0.345 51.526 52.037 -0.277 0.000 0.825 270 A CB 0.512 18.930 19.000 -0.971 0.000 1.164 270 A HN 0.419 nan 8.150 nan 0.000 0.498 271 D N 2.234 122.585 120.400 -0.082 0.000 2.157 271 D HA -0.169 4.487 4.640 0.027 0.000 0.191 271 D C -0.776 175.513 176.300 -0.017 0.000 1.004 271 D CA 2.245 56.238 54.000 -0.013 0.000 0.854 271 D CB -1.419 39.381 40.800 -0.001 0.000 0.936 271 D HN 0.419 nan 8.370 nan 0.000 0.446 272 P HA -0.088 nan 4.420 nan 0.000 0.217 272 P C 0.651 177.952 177.300 0.003 0.000 1.148 272 P CA 1.207 64.293 63.100 -0.024 0.000 0.828 272 P CB 0.049 31.727 31.700 -0.036 0.000 0.783 273 D N -1.591 118.799 120.400 -0.017 0.000 2.339 273 D HA 0.033 4.689 4.640 0.027 0.000 0.217 273 D C 0.745 177.077 176.300 0.054 0.000 1.050 273 D CA 0.391 54.397 54.000 0.010 0.000 0.856 273 D CB -0.135 40.653 40.800 -0.019 0.000 0.922 273 D HN 0.110 nan 8.370 nan 0.000 0.518 274 S N 0.856 116.612 115.700 0.094 0.000 2.579 274 S HA 0.032 4.518 4.470 0.027 0.000 0.275 274 S C 1.030 175.814 174.600 0.305 0.000 1.345 274 S CA -0.705 57.623 58.200 0.214 0.000 1.031 274 S CB 0.620 63.955 63.200 0.225 0.000 0.892 274 S HN 0.391 nan 8.310 nan 0.000 0.529 275 W N 4.543 125.913 121.300 0.117 0.000 3.256 275 W HA 0.323 5.011 4.660 0.046 0.000 0.269 275 W C 0.304 176.861 176.519 0.064 0.000 1.310 275 W CA -0.369 57.038 57.345 0.103 0.000 1.673 275 W CB -0.784 28.781 29.460 0.176 0.000 1.115 275 W HN 0.679 nan 8.180 nan 0.000 0.686 276 R N 0.372 120.903 120.500 0.052 0.000 2.668 276 R HA 0.323 4.679 4.340 0.027 0.000 0.435 276 R C 1.717 178.025 176.300 0.014 0.000 1.059 276 R CA 0.424 56.454 56.100 -0.116 0.000 1.073 276 R CB 0.353 30.538 30.300 -0.192 0.000 1.401 276 R HN 0.000 nan 8.270 nan 0.000 0.590 277 A N 1.352 124.204 122.820 0.054 0.000 1.958 277 A HA -0.274 4.062 4.320 0.027 0.000 0.221 277 A C 2.150 179.749 177.584 0.025 0.000 1.178 277 A CA 2.411 54.478 52.037 0.051 0.000 0.642 277 A CB -0.428 18.600 19.000 0.045 0.000 0.816 277 A HN 0.460 nan 8.150 nan 0.000 0.453 278 S N -0.595 115.105 115.700 0.000 0.000 2.465 278 S HA -0.138 4.348 4.470 0.027 0.000 0.241 278 S C 1.402 176.003 174.600 0.001 0.000 1.000 278 S CA 1.835 60.031 58.200 -0.007 0.000 0.964 278 S CB -1.078 62.106 63.200 -0.026 0.000 0.763 278 S HN 0.942 nan 8.310 nan 0.000 0.512 279 T N -1.423 113.136 114.554 0.010 0.000 3.129 279 T HA 0.235 4.601 4.350 0.027 0.000 0.267 279 T C 0.608 175.339 174.700 0.053 0.000 1.018 279 T CA 0.306 62.420 62.100 0.023 0.000 0.903 279 T CB -0.769 68.108 68.868 0.015 0.000 1.067 279 T HN 0.798 nan 8.240 nan 0.000 0.549 280 T N 1.305 115.893 114.554 0.056 0.000 3.213 280 T HA -0.117 4.249 4.350 0.027 0.000 0.427 280 T C -1.122 173.646 174.700 0.114 0.000 0.772 280 T CA 0.694 62.836 62.100 0.071 0.000 2.150 280 T CB -1.611 67.287 68.868 0.050 0.000 1.655 280 T HN 0.423 nan 8.240 nan 0.000 0.584 281 P HA 0.310 nan 4.420 nan 0.000 0.255 281 P C 0.763 178.261 177.300 0.331 0.000 1.248 281 P CA -0.271 62.963 63.100 0.223 0.000 0.807 281 P CB 0.400 32.223 31.700 0.206 0.000 1.150 282 L N -0.800 120.578 121.223 0.259 0.000 2.635 282 L HA 0.338 4.694 4.340 0.027 0.000 0.250 282 L C 1.985 178.950 176.870 0.158 0.000 1.117 282 L CA -0.986 54.016 54.840 0.269 0.000 0.834 282 L CB 0.373 42.555 42.059 0.205 0.000 1.544 282 L HN -0.256 nan 8.230 nan 0.000 0.511 283 L N -0.632 120.675 121.223 0.141 0.000 2.585 283 L HA 0.206 4.562 4.340 0.027 0.000 0.226 283 L C -0.542 176.218 176.870 -0.184 0.000 1.113 283 L CA 0.259 55.084 54.840 -0.026 0.000 0.876 283 L CB 0.144 42.259 42.059 0.094 0.000 1.072 283 L HN 0.229 nan 8.230 nan 0.000 0.468 284 F N -0.015 119.920 119.950 -0.026 0.000 2.551 284 F HA 0.287 4.829 4.527 0.026 0.000 0.316 284 F C 0.268 175.984 175.800 -0.141 0.000 1.089 284 F CA -1.747 56.195 58.000 -0.096 0.000 0.915 284 F CB 1.264 40.196 39.000 -0.113 0.000 1.186 284 F HN -0.081 nan 8.300 nan 0.000 0.456 285 D N 0.429 120.832 120.400 0.006 0.000 2.447 285 D HA 0.282 4.938 4.640 0.027 0.000 0.265 285 D C 1.469 177.679 176.300 -0.150 0.000 1.250 285 D CA -0.404 53.567 54.000 -0.049 0.000 1.046 285 D CB 0.123 40.910 40.800 -0.022 0.000 1.095 285 D HN 0.585 nan 8.370 nan 0.000 0.555 286 G N -1.235 107.503 108.800 -0.103 0.000 2.470 286 G HA2 -0.276 3.700 3.960 0.027 0.000 0.220 286 G HA3 -0.276 3.700 3.960 0.027 0.000 0.220 286 G C 0.936 175.837 174.900 0.001 0.000 1.121 286 G CA 0.345 45.379 45.100 -0.110 0.000 0.766 286 G HN 0.641 nan 8.290 nan 0.000 0.553 287 N N -0.437 118.305 118.700 0.071 0.000 2.322 287 N HA 0.192 4.948 4.740 0.027 0.000 0.194 287 N C -0.262 175.463 175.510 0.358 0.000 1.126 287 N CA -0.457 52.717 53.050 0.206 0.000 0.845 287 N CB 0.070 38.628 38.487 0.119 0.000 0.976 287 N HN 0.148 nan 8.380 nan 0.000 0.475 288 F N 0.075 120.074 119.950 0.081 0.000 3.091 288 F HA -0.260 4.282 4.527 0.025 0.000 0.288 288 F C -0.236 175.697 175.800 0.221 0.000 0.907 288 F CA 0.221 58.296 58.000 0.125 0.000 1.028 288 F CB -2.026 36.989 39.000 0.024 0.000 1.022 288 F HN 0.192 nan 8.300 nan 0.000 0.665 289 N N 0.571 119.424 118.700 0.255 0.000 2.417 289 N HA 0.423 5.179 4.740 0.027 0.000 0.300 289 N C -2.560 172.910 175.510 -0.067 0.000 1.102 289 N CA -1.802 51.330 53.050 0.137 0.000 0.886 289 N CB 1.394 39.911 38.487 0.051 0.000 1.203 289 N HN -0.212 nan 8.380 nan 0.000 0.496 290 P HA 0.064 nan 4.420 nan 0.000 0.265 290 P C -0.216 176.857 177.300 -0.378 0.000 1.193 290 P CA 0.326 62.937 63.100 -0.815 0.000 0.765 290 P CB 0.775 32.029 31.700 -0.745 0.000 0.823 291 K N 4.855 125.048 120.400 -0.344 0.000 2.148 291 K HA 0.261 4.597 4.320 0.027 0.000 0.239 291 K C -1.608 174.931 176.600 -0.101 0.000 1.018 291 K CA -1.689 54.503 56.287 -0.157 0.000 0.923 291 K CB -0.312 32.118 32.500 -0.116 0.000 1.117 291 K HN 0.177 nan 8.250 nan 0.000 0.477 292 P HA -0.240 nan 4.420 nan 0.000 0.217 292 P C 0.701 177.977 177.300 -0.040 0.000 1.148 292 P CA 1.448 64.529 63.100 -0.032 0.000 0.828 292 P CB 0.110 31.805 31.700 -0.008 0.000 0.783 293 A N -1.770 121.014 122.820 -0.060 0.000 1.930 293 A HA -0.222 4.114 4.320 0.027 0.000 0.217 293 A C 2.236 179.702 177.584 -0.197 0.000 1.175 293 A CA 1.322 53.293 52.037 -0.110 0.000 0.627 293 A CB -1.788 17.089 19.000 -0.205 0.000 0.815 293 A HN 0.170 nan 8.150 nan 0.000 0.443 294 Y N 1.523 121.630 120.300 -0.323 0.000 2.163 294 Y HA -0.203 4.362 4.550 0.025 0.000 0.288 294 Y C 2.179 177.933 175.900 -0.243 0.000 1.136 294 Y CA 2.104 59.995 58.100 -0.348 0.000 1.147 294 Y CB -0.159 37.989 38.460 -0.520 0.000 0.987 294 Y HN 0.341 nan 8.280 nan 0.000 0.509 295 N N 0.440 119.125 118.700 -0.025 0.000 2.223 295 N HA -0.157 4.599 4.740 0.027 0.000 0.185 295 N C 1.930 177.381 175.510 -0.098 0.000 1.016 295 N CA 1.273 54.299 53.050 -0.041 0.000 0.863 295 N CB -0.666 37.816 38.487 -0.008 0.000 0.983 295 N HN 0.509 nan 8.380 nan 0.000 0.429 296 A N 1.336 124.102 122.820 -0.089 0.000 1.898 296 A HA -0.029 4.308 4.320 0.027 0.000 0.216 296 A C 2.321 179.855 177.584 -0.083 0.000 1.181 296 A CA 0.763 52.764 52.037 -0.059 0.000 0.620 296 A CB -0.544 18.445 19.000 -0.017 0.000 0.819 296 A HN 0.177 nan 8.150 nan 0.000 0.442 297 I N -0.550 119.928 120.570 -0.153 0.000 2.252 297 I HA -0.200 3.986 4.170 0.027 0.000 0.245 297 I C 2.358 178.356 176.117 -0.199 0.000 1.102 297 I CA 1.012 62.218 61.300 -0.157 0.000 1.385 297 I CB -0.369 37.481 38.000 -0.249 0.000 1.064 297 I HN 0.145 nan 8.210 nan 0.000 0.414 298 V N 0.534 120.264 119.914 -0.307 0.000 2.255 298 V HA -0.323 3.813 4.120 0.027 0.000 0.247 298 V C 2.539 178.561 176.094 -0.121 0.000 1.051 298 V CA 1.945 64.101 62.300 -0.241 0.000 1.018 298 V CB -0.750 30.940 31.823 -0.221 0.000 0.641 298 V HN 0.510 nan 8.190 nan 0.000 0.445 299 Q N -0.214 119.530 119.800 -0.092 0.000 2.170 299 Q HA -0.266 4.090 4.340 0.027 0.000 0.203 299 Q C 1.990 177.968 176.000 -0.038 0.000 0.976 299 Q CA 2.305 58.077 55.803 -0.051 0.000 0.858 299 Q CB -0.355 28.360 28.738 -0.038 0.000 0.907 299 Q HN 0.763 nan 8.270 nan 0.000 0.433 300 D N -0.345 120.032 120.400 -0.039 0.000 2.123 300 D HA -0.085 4.571 4.640 0.027 0.000 0.200 300 D C 2.061 178.352 176.300 -0.014 0.000 0.976 300 D CA 0.869 54.859 54.000 -0.016 0.000 0.831 300 D CB -0.130 40.670 40.800 -0.001 0.000 0.974 300 D HN 0.261 nan 8.370 nan 0.000 0.469 301 L N 0.044 121.251 121.223 -0.026 0.000 2.217 301 L HA -0.025 4.331 4.340 0.027 0.000 0.211 301 L C 1.511 178.369 176.870 -0.019 0.000 1.107 301 L CA 0.493 55.323 54.840 -0.016 0.000 0.783 301 L CB -0.380 41.665 42.059 -0.024 0.000 0.919 301 L HN 0.129 nan 8.230 nan 0.000 0.442 302 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 302 Q HA 0.000 4.356 4.340 0.027 0.000 0.214 302 Q CA 0.000 55.789 55.803 -0.022 0.000 1.022 302 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481