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 2rjb_1_C DATA FIRST_RESID 5 DATA SEQUENCE ITADEIREQF SQAXSAXYQQ EVPQYGTLLE LVADVNLAVL ENNXXXXXXX DATA SEQUENCE XXXXXLARLN VERHGAIRVG TAQELATLRR XFAIXGXYPV SYYDLSQAGV DATA SEQUENCE PVHSTAFRPI DDASLARNPF RVFTSLLRLE LIENEILRQK AAEILRQRDI DATA SEQUENCE FTPRCRQLLE EYEQQGGFNE TQAQEFVQEA LETFRWHQLA TVDEETYRAL DATA SEQUENCE HNEHRLIADV VCFPGCHINH LTPRTLDIDR VQSXXPECGI EPKILIEGPP DATA SEQUENCE RREVPILLRQ TSFKALEETV LFAGQKQGTH TARFGEIEQR GVALTPKGRQ DATA SEQUENCE LYDDLLRXXX XXXXXXXHQX HLQETFRTFP DSEFLXRQQG LAWFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXT YEDFLPVSXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXS REAFEQALGC PVLDEFQLYQ EAEERSKRRC GL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.191 176.117 0.123 0.000 1.063 5 I CA 0.000 61.371 61.300 0.118 0.000 1.566 5 I CB 0.000 38.069 38.000 0.116 0.000 1.214 6 T N 0.438 115.056 114.554 0.106 0.000 2.904 6 T HA 0.585 4.935 4.350 0.000 0.000 0.290 6 T C 1.115 175.886 174.700 0.117 0.000 1.018 6 T CA 0.352 62.513 62.100 0.102 0.000 1.075 6 T CB 1.482 70.400 68.868 0.084 0.000 0.986 6 T HN 0.882 nan 8.240 nan 0.000 0.523 7 A N 3.281 126.169 122.820 0.113 0.000 1.917 7 A HA -0.119 4.201 4.320 0.000 0.000 0.219 7 A C 1.982 179.636 177.584 0.116 0.000 1.182 7 A CA 2.294 54.397 52.037 0.110 0.000 0.633 7 A CB -0.927 18.135 19.000 0.104 0.000 0.819 7 A HN 0.913 nan 8.150 nan 0.000 0.448 8 D N -0.434 120.031 120.400 0.107 0.000 2.123 8 D HA -0.131 4.509 4.640 0.000 0.000 0.196 8 D C 1.912 178.276 176.300 0.106 0.000 0.992 8 D CA 1.519 55.582 54.000 0.105 0.000 0.833 8 D CB -0.384 40.469 40.800 0.089 0.000 0.954 8 D HN 0.681 nan 8.370 nan 0.000 0.455 9 E N -0.235 120.027 120.200 0.103 0.000 2.150 9 E HA -0.069 4.281 4.350 0.000 0.000 0.193 9 E C 2.220 178.893 176.600 0.121 0.000 0.985 9 E CA 0.381 56.841 56.400 0.100 0.000 0.814 9 E CB 0.094 29.851 29.700 0.095 0.000 0.752 9 E HN 0.320 nan 8.360 nan 0.000 0.466 10 I N 0.396 121.056 120.570 0.150 0.000 2.277 10 I HA -0.206 3.964 4.170 0.000 0.000 0.243 10 I C 2.706 178.943 176.117 0.201 0.000 1.094 10 I CA 0.694 62.109 61.300 0.192 0.000 1.393 10 I CB -0.220 37.915 38.000 0.224 0.000 1.078 10 I HN 0.019 nan 8.210 nan 0.000 0.417 11 R N 1.459 122.070 120.500 0.186 0.000 2.083 11 R HA -0.257 4.083 4.340 0.000 0.000 0.237 11 R C 2.277 178.677 176.300 0.166 0.000 1.137 11 R CA 2.364 58.600 56.100 0.227 0.000 0.951 11 R CB -0.296 30.138 30.300 0.224 0.000 0.851 11 R HN 0.551 nan 8.270 nan 0.000 0.434 12 E N 0.015 120.282 120.200 0.111 0.000 2.072 12 E HA -0.235 4.115 4.350 0.000 0.000 0.191 12 E C 1.854 178.456 176.600 0.003 0.000 0.985 12 E CA 1.081 57.507 56.400 0.044 0.000 0.801 12 E CB -0.246 29.486 29.700 0.053 0.000 0.750 12 E HN 0.483 nan 8.360 nan 0.000 0.452 13 Q N -0.459 119.371 119.800 0.050 0.000 2.167 13 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 13 Q C 1.978 177.979 176.000 0.002 0.000 0.970 13 Q CA 1.402 57.222 55.803 0.029 0.000 0.855 13 Q CB -0.159 28.618 28.738 0.065 0.000 0.911 13 Q HN 0.372 nan 8.270 nan 0.000 0.438 14 F N 0.508 120.398 119.950 -0.100 0.000 2.163 14 F HA -0.132 4.395 4.527 0.000 0.000 0.297 14 F C 2.515 178.122 175.800 -0.322 0.000 1.094 14 F CA 1.379 59.279 58.000 -0.167 0.000 1.290 14 F CB -0.350 38.589 39.000 -0.102 0.000 1.017 14 F HN -0.110 nan 8.300 nan 0.000 0.483 15 S N -0.185 115.216 115.700 -0.498 0.000 2.368 15 S HA -0.281 4.189 4.470 0.000 0.000 0.225 15 S C 2.066 176.332 174.600 -0.557 0.000 1.030 15 S CA 1.636 59.276 58.200 -0.933 0.000 0.999 15 S CB -0.526 62.096 63.200 -0.963 0.000 0.844 15 S HN 0.615 nan 8.310 nan 0.000 0.459 16 Q N 1.661 121.268 119.800 -0.321 0.000 2.002 16 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 16 Q C 1.016 176.891 176.000 -0.208 0.000 0.988 16 Q CA 1.573 57.262 55.803 -0.190 0.000 0.843 16 Q CB -1.042 27.631 28.738 -0.108 0.000 0.908 16 Q HN 0.597 nan 8.270 nan 0.000 0.420 23 Q N 0.640 120.433 119.800 -0.012 0.000 2.049 23 Q HA -0.221 4.119 4.340 0.000 0.000 0.198 23 Q C 1.923 177.892 176.000 -0.052 0.000 0.971 23 Q CA 2.145 58.012 55.803 0.107 0.000 0.833 23 Q CB -0.012 28.883 28.738 0.262 0.000 0.896 23 Q HN 0.429 nan 8.270 nan 0.000 0.434 24 Q N 0.771 120.539 119.800 -0.053 0.000 2.226 24 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 24 Q C 1.126 177.047 176.000 -0.133 0.000 0.975 24 Q CA 1.745 57.504 55.803 -0.073 0.000 0.866 24 Q CB 0.107 28.815 28.738 -0.050 0.000 0.915 24 Q HN 0.483 nan 8.270 nan 0.000 0.440 25 E N -1.526 118.555 120.200 -0.198 0.000 2.299 25 E HA 0.070 4.420 4.350 0.000 0.000 0.193 25 E C -0.524 175.838 176.600 -0.396 0.000 0.998 25 E CA 0.421 56.658 56.400 -0.272 0.000 0.851 25 E CB 0.813 30.363 29.700 -0.250 0.000 0.795 25 E HN -0.016 nan 8.360 nan 0.000 0.492 26 V N 1.752 121.402 119.914 -0.440 0.000 2.658 26 V HA 0.088 4.208 4.120 0.000 0.000 0.259 26 V C -2.140 173.840 176.094 -0.191 0.000 0.933 26 V CA -0.919 61.131 62.300 -0.417 0.000 0.871 26 V CB 1.478 32.857 31.823 -0.740 0.000 1.062 26 V HN -0.057 nan 8.190 nan 0.000 0.479 27 P HA -0.268 nan 4.420 nan 0.000 0.217 27 P C 1.662 178.960 177.300 -0.004 0.000 1.158 27 P CA 1.475 64.544 63.100 -0.051 0.000 0.887 27 P CB 0.297 31.958 31.700 -0.065 0.000 0.792 28 Q N -2.015 117.785 119.800 0.001 0.000 2.443 28 Q HA -0.241 4.099 4.340 0.000 0.000 0.213 28 Q C 1.871 177.955 176.000 0.140 0.000 0.982 28 Q CA 1.072 56.907 55.803 0.053 0.000 0.894 28 Q CB -0.545 28.240 28.738 0.079 0.000 0.947 28 Q HN 0.264 nan 8.270 nan 0.000 0.480 29 Y N -0.737 119.570 120.300 0.012 0.000 2.206 29 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 29 Y C 2.061 177.998 175.900 0.061 0.000 1.123 29 Y CA 1.723 59.879 58.100 0.093 0.000 1.142 29 Y CB -0.670 37.830 38.460 0.066 0.000 1.006 29 Y HN 0.111 nan 8.280 nan 0.000 0.518 30 G N -1.078 107.708 108.800 -0.024 0.000 2.462 30 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 30 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 30 G C 1.589 176.407 174.900 -0.137 0.000 1.121 30 G CA 1.462 46.483 45.100 -0.132 0.000 0.758 30 G HN 0.439 nan 8.290 nan 0.000 0.559 31 T N 0.854 115.357 114.554 -0.085 0.000 2.812 31 T HA -0.075 4.275 4.350 0.000 0.000 0.264 31 T C 2.225 176.854 174.700 -0.119 0.000 1.042 31 T CA 1.003 63.052 62.100 -0.086 0.000 1.140 31 T CB -0.190 68.640 68.868 -0.063 0.000 0.870 31 T HN 0.141 nan 8.240 nan 0.000 0.445 32 L N 1.318 122.468 121.223 -0.122 0.000 2.012 32 L HA -0.017 4.323 4.340 0.000 0.000 0.210 32 L C 2.149 178.917 176.870 -0.169 0.000 1.073 32 L CA 1.625 56.386 54.840 -0.131 0.000 0.748 32 L CB -0.821 41.240 42.059 0.003 0.000 0.891 32 L HN 0.258 nan 8.230 nan 0.000 0.431 33 L N -0.871 120.187 121.223 -0.276 0.000 2.012 33 L HA -0.243 4.097 4.340 0.000 0.000 0.210 33 L C 2.546 179.333 176.870 -0.139 0.000 1.073 33 L CA 1.727 56.424 54.840 -0.238 0.000 0.748 33 L CB -0.831 41.036 42.059 -0.319 0.000 0.891 33 L HN 0.378 nan 8.230 nan 0.000 0.431 34 E N 0.170 120.295 120.200 -0.125 0.000 2.012 34 E HA -0.293 4.057 4.350 0.000 0.000 0.197 34 E C 2.151 178.705 176.600 -0.077 0.000 1.007 34 E CA 1.434 57.782 56.400 -0.087 0.000 0.816 34 E CB -0.362 29.291 29.700 -0.078 0.000 0.762 34 E HN 0.217 nan 8.360 nan 0.000 0.451 35 L N 1.022 122.194 121.223 -0.085 0.000 2.103 35 L HA -0.241 4.099 4.340 0.000 0.000 0.215 35 L C 2.276 179.106 176.870 -0.067 0.000 1.080 35 L CA 1.444 56.237 54.840 -0.079 0.000 0.764 35 L CB -0.383 41.616 42.059 -0.100 0.000 0.890 35 L HN -0.011 nan 8.230 nan 0.000 0.435 36 V N -0.653 119.219 119.914 -0.071 0.000 2.229 36 V HA -0.297 3.823 4.120 0.000 0.000 0.243 36 V C 2.692 178.762 176.094 -0.040 0.000 1.042 36 V CA 1.733 64.002 62.300 -0.052 0.000 1.000 36 V CB -1.094 30.698 31.823 -0.051 0.000 0.637 36 V HN 0.609 nan 8.190 nan 0.000 0.446 37 A N -0.103 122.690 122.820 -0.045 0.000 1.971 37 A HA -0.353 3.967 4.320 0.000 0.000 0.222 37 A C 1.827 179.394 177.584 -0.028 0.000 1.182 37 A CA 2.663 54.680 52.037 -0.033 0.000 0.649 37 A CB -0.840 18.137 19.000 -0.038 0.000 0.818 37 A HN 0.645 nan 8.150 nan 0.000 0.458 38 D N -0.551 119.829 120.400 -0.034 0.000 2.083 38 D HA -0.077 4.563 4.640 0.000 0.000 0.199 38 D C 2.026 178.312 176.300 -0.024 0.000 0.980 38 D CA 1.544 55.527 54.000 -0.029 0.000 0.851 38 D CB -0.759 40.021 40.800 -0.035 0.000 0.997 38 D HN 0.123 nan 8.370 nan 0.000 0.449 39 V N 1.631 121.529 119.914 -0.028 0.000 2.363 39 V HA -0.318 3.802 4.120 0.000 0.000 0.254 39 V C 1.948 178.033 176.094 -0.015 0.000 1.074 39 V CA 1.772 64.058 62.300 -0.022 0.000 1.069 39 V CB -0.590 31.217 31.823 -0.026 0.000 0.659 39 V HN 0.218 nan 8.190 nan 0.000 0.455 40 N N 0.046 118.738 118.700 -0.014 0.000 2.048 40 N HA -0.124 4.616 4.740 0.000 0.000 0.193 40 N C 1.871 177.378 175.510 -0.005 0.000 1.061 40 N CA 1.758 54.804 53.050 -0.007 0.000 0.849 40 N CB -0.780 37.704 38.487 -0.005 0.000 1.044 40 N HN 0.483 nan 8.380 nan 0.000 0.429 41 L N 1.005 122.223 121.223 -0.007 0.000 2.054 41 L HA -0.318 4.022 4.340 0.000 0.000 0.220 41 L C 2.176 179.043 176.870 -0.005 0.000 1.081 41 L CA 2.270 57.107 54.840 -0.006 0.000 0.780 41 L CB -0.509 41.545 42.059 -0.009 0.000 0.893 41 L HN 0.184 nan 8.230 nan 0.000 0.438 42 A N -0.511 122.304 122.820 -0.008 0.000 1.849 42 A HA -0.223 4.097 4.320 0.000 0.000 0.217 42 A C 2.178 179.760 177.584 -0.003 0.000 1.202 42 A CA 2.495 54.528 52.037 -0.007 0.000 0.629 42 A CB -1.322 17.672 19.000 -0.010 0.000 0.834 42 A HN 0.374 nan 8.150 nan 0.000 0.447 43 V N -0.200 119.712 119.914 -0.003 0.000 2.469 43 V HA -0.186 3.934 4.120 0.000 0.000 0.251 43 V C 2.079 178.175 176.094 0.003 0.000 1.064 43 V CA 1.607 63.908 62.300 0.000 0.000 1.066 43 V CB -0.670 31.153 31.823 0.001 0.000 0.667 43 V HN 0.558 nan 8.190 nan 0.000 0.461 44 L N 0.026 121.251 121.223 0.003 0.000 2.777 44 L HA 0.133 4.473 4.340 0.000 0.000 0.244 44 L C 1.169 178.042 176.870 0.005 0.000 1.235 44 L CA 0.683 55.527 54.840 0.006 0.000 1.062 44 L CB -0.275 41.787 42.059 0.006 0.000 1.340 44 L HN 0.425 nan 8.230 nan 0.000 0.439 45 E N -1.589 118.614 120.200 0.004 0.000 2.490 45 E HA 0.048 4.398 4.350 0.000 0.000 0.184 45 E C 0.243 176.845 176.600 0.004 0.000 0.927 45 E CA -0.004 56.398 56.400 0.004 0.000 1.387 45 E CB 0.452 30.153 29.700 0.002 0.000 1.570 45 E HN 0.490 nan 8.360 nan 0.000 0.762 46 N N 0.920 119.623 118.700 0.004 0.000 2.321 46 N HA 0.143 4.883 4.740 0.000 0.000 0.242 46 N C -0.430 175.083 175.510 0.006 0.000 1.141 46 N CA -0.007 53.046 53.050 0.004 0.000 0.864 46 N CB 0.397 38.885 38.487 0.002 0.000 1.100 46 N HN -0.004 nan 8.380 nan 0.000 0.510 61 A N 1.413 124.251 122.820 0.030 0.000 1.968 61 A HA -0.137 4.183 4.320 0.000 0.000 0.217 61 A C 2.067 179.673 177.584 0.036 0.000 1.169 61 A CA 1.525 53.581 52.037 0.031 0.000 0.638 61 A CB -0.357 18.663 19.000 0.033 0.000 0.812 61 A HN 0.625 nan 8.150 nan 0.000 0.446 62 R N -0.573 119.951 120.500 0.040 0.000 2.062 62 R HA 0.024 4.364 4.340 0.000 0.000 0.229 62 R C 1.921 178.249 176.300 0.047 0.000 1.128 62 R CA 1.252 57.381 56.100 0.048 0.000 0.960 62 R CB -1.102 29.229 30.300 0.051 0.000 0.855 62 R HN 0.275 nan 8.270 nan 0.000 0.432 63 L N 2.186 123.432 121.223 0.039 0.000 2.040 63 L HA -0.334 4.006 4.340 0.000 0.000 0.228 63 L C 1.551 178.441 176.870 0.033 0.000 1.092 63 L CA 2.382 57.242 54.840 0.035 0.000 0.805 63 L CB -0.855 41.219 42.059 0.026 0.000 0.905 63 L HN 0.400 nan 8.230 nan 0.000 0.443 64 N N -1.157 117.559 118.700 0.027 0.000 2.247 64 N HA -0.176 4.564 4.740 0.000 0.000 0.189 64 N C 1.050 176.575 175.510 0.025 0.000 1.009 64 N CA 1.524 54.586 53.050 0.020 0.000 0.872 64 N CB -0.140 38.357 38.487 0.016 0.000 0.980 64 N HN 0.539 nan 8.380 nan 0.000 0.436 65 V N -1.862 118.075 119.914 0.038 0.000 3.070 65 V HA 0.272 4.392 4.120 0.000 0.000 0.345 65 V C -0.093 176.048 176.094 0.077 0.000 1.403 65 V CA -0.552 61.775 62.300 0.045 0.000 1.155 65 V CB 0.061 31.906 31.823 0.037 0.000 1.140 65 V HN 0.039 nan 8.190 nan 0.000 0.505 66 E N 2.321 122.571 120.200 0.083 0.000 2.152 66 E HA 0.579 4.929 4.350 0.000 0.000 0.285 66 E C -0.375 176.309 176.600 0.140 0.000 1.043 66 E CA -0.339 56.131 56.400 0.117 0.000 0.839 66 E CB 0.580 30.333 29.700 0.089 0.000 1.069 66 E HN 0.625 nan 8.360 nan 0.000 0.399 67 R N 3.283 123.916 120.500 0.221 0.000 2.566 67 R HA 0.229 4.569 4.340 0.000 0.000 0.271 67 R C -1.047 175.490 176.300 0.395 0.000 1.071 67 R CA -0.833 55.413 56.100 0.242 0.000 0.915 67 R CB 1.476 31.909 30.300 0.223 0.000 1.228 67 R HN 0.668 nan 8.270 nan 0.000 0.449 68 H N 0.248 119.480 119.070 0.269 0.000 2.495 68 H HA 0.615 5.171 4.556 0.000 0.000 0.348 68 H C -0.617 174.818 175.328 0.178 0.000 1.113 68 H CA -0.946 55.232 56.048 0.217 0.000 1.195 68 H CB 2.058 32.020 29.762 0.334 0.000 1.521 68 H HN 0.697 nan 8.280 nan 0.000 0.509 69 G N 1.151 110.156 108.800 0.342 0.000 2.535 69 G HA2 0.592 4.552 3.960 0.000 0.000 0.303 69 G HA3 0.592 4.552 3.960 0.000 0.000 0.303 69 G C -1.166 173.843 174.900 0.181 0.000 1.237 69 G CA -0.370 44.880 45.100 0.251 0.000 0.986 69 G HN 0.892 nan 8.290 nan 0.000 0.494 70 A N -0.280 122.560 122.820 0.034 0.000 2.491 70 A HA 0.642 4.962 4.320 0.000 0.000 0.293 70 A C -0.615 176.963 177.584 -0.009 0.000 1.047 70 A CA -0.496 51.501 52.037 -0.067 0.000 0.735 70 A CB 0.702 19.438 19.000 -0.441 0.000 1.281 70 A HN 1.475 nan 8.150 nan 0.000 0.398 71 I N -1.444 119.165 120.570 0.066 0.000 3.191 71 I HA 0.872 5.042 4.170 0.000 0.000 0.313 71 I C -0.818 175.324 176.117 0.042 0.000 1.193 71 I CA -1.395 59.951 61.300 0.078 0.000 0.968 71 I CB 2.397 40.503 38.000 0.177 0.000 1.262 71 I HN 0.619 nan 8.210 nan 0.000 0.456 72 R N 1.807 122.300 120.500 -0.011 0.000 2.621 72 R HA 0.802 5.142 4.340 0.000 0.000 0.284 72 R C -1.235 175.035 176.300 -0.051 0.000 0.998 72 R CA -0.853 55.239 56.100 -0.013 0.000 0.895 72 R CB 2.757 33.045 30.300 -0.020 0.000 1.195 72 R HN 0.655 nan 8.270 nan 0.000 0.450 73 V N -1.582 118.327 119.914 -0.008 0.000 3.141 73 V HA 0.795 4.915 4.120 0.000 0.000 0.312 73 V C 0.400 176.491 176.094 -0.005 0.000 1.157 73 V CA -0.515 61.768 62.300 -0.028 0.000 1.041 73 V CB 1.864 33.689 31.823 0.003 0.000 1.071 73 V HN 0.866 nan 8.190 nan 0.000 0.441 74 G N 0.252 109.040 108.800 -0.019 0.000 2.743 74 G HA2 0.361 4.321 3.960 0.000 0.000 0.206 74 G HA3 0.361 4.321 3.960 0.000 0.000 0.206 74 G C 0.581 175.486 174.900 0.008 0.000 1.115 74 G CA 0.814 45.909 45.100 -0.008 0.000 0.782 74 G HN 1.120 nan 8.290 nan 0.000 0.524 75 T N -2.955 111.606 114.554 0.011 0.000 2.950 75 T HA 0.658 5.008 4.350 0.000 0.000 0.288 75 T C 1.406 176.121 174.700 0.025 0.000 1.035 75 T CA 0.326 62.437 62.100 0.018 0.000 1.028 75 T CB 2.041 70.916 68.868 0.013 0.000 1.109 75 T HN 0.192 nan 8.240 nan 0.000 0.514 76 A N 0.645 123.474 122.820 0.015 0.000 1.969 76 A HA 0.004 4.324 4.320 0.000 0.000 0.218 76 A C 2.170 179.749 177.584 -0.008 0.000 1.169 76 A CA 1.195 53.227 52.037 -0.007 0.000 0.635 76 A CB -0.936 18.055 19.000 -0.015 0.000 0.810 76 A HN 0.826 nan 8.150 nan 0.000 0.445 77 Q N -0.123 119.680 119.800 0.006 0.000 2.291 77 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 77 Q C 1.750 177.773 176.000 0.039 0.000 0.970 77 Q CA 1.463 57.270 55.803 0.007 0.000 0.876 77 Q CB -0.146 28.598 28.738 0.011 0.000 0.935 77 Q HN 0.799 nan 8.270 nan 0.000 0.455 78 E N -0.202 120.043 120.200 0.074 0.000 2.033 78 E HA -0.129 4.221 4.350 0.000 0.000 0.189 78 E C 1.639 178.321 176.600 0.135 0.000 0.979 78 E CA 0.565 57.063 56.400 0.163 0.000 0.802 78 E CB -0.070 29.683 29.700 0.090 0.000 0.763 78 E HN 0.188 nan 8.360 nan 0.000 0.449 79 L N 1.053 122.319 121.223 0.072 0.000 2.081 79 L HA -0.187 4.153 4.340 0.000 0.000 0.212 79 L C 2.052 178.954 176.870 0.052 0.000 1.080 79 L CA 2.099 56.981 54.840 0.070 0.000 0.754 79 L CB -0.636 41.414 42.059 -0.014 0.000 0.893 79 L HN 0.073 nan 8.230 nan 0.000 0.433 80 A N -1.745 121.074 122.820 -0.002 0.000 1.855 80 A HA -0.172 4.148 4.320 0.000 0.000 0.215 80 A C 2.242 179.776 177.584 -0.084 0.000 1.191 80 A CA 2.111 54.133 52.037 -0.026 0.000 0.613 80 A CB -1.249 17.724 19.000 -0.044 0.000 0.829 80 A HN 0.467 nan 8.150 nan 0.000 0.442 81 T N 0.632 115.094 114.554 -0.154 0.000 2.849 81 T HA -0.106 4.245 4.350 0.000 0.000 0.270 81 T C 1.725 176.182 174.700 -0.406 0.000 1.066 81 T CA 1.411 63.286 62.100 -0.375 0.000 1.130 81 T CB -0.376 68.071 68.868 -0.702 0.000 0.864 81 T HN 0.343 nan 8.240 nan 0.000 0.481 82 L N 0.330 121.430 121.223 -0.204 0.000 2.044 82 L HA -0.011 4.329 4.340 0.000 0.000 0.205 82 L C 2.854 179.468 176.870 -0.426 0.000 1.075 82 L CA 1.205 55.866 54.840 -0.299 0.000 0.747 82 L CB -0.479 41.529 42.059 -0.085 0.000 0.903 82 L HN 0.168 nan 8.230 nan 0.000 0.435 83 R N 0.538 120.927 120.500 -0.184 0.000 2.096 83 R HA -0.145 4.195 4.340 0.000 0.000 0.240 83 R C 1.259 177.531 176.300 -0.047 0.000 1.139 83 R CA 1.003 57.120 56.100 0.029 0.000 0.952 83 R CB -0.032 30.445 30.300 0.295 0.000 0.854 83 R HN 0.244 nan 8.270 nan 0.000 0.436 87 A N 0.705 123.432 122.820 -0.156 0.000 1.970 87 A HA 0.184 4.504 4.320 0.000 0.000 0.216 87 A C 1.302 178.751 177.584 -0.224 0.000 1.170 87 A CA 0.631 52.513 52.037 -0.258 0.000 0.645 87 A CB -0.502 18.449 19.000 -0.081 0.000 0.816 87 A HN 0.210 nan 8.150 nan 0.000 0.447 93 P HA 0.150 nan 4.420 nan 0.000 0.264 93 P C -0.811 176.368 177.300 -0.202 0.000 1.229 93 P CA 0.350 63.153 63.100 -0.495 0.000 0.780 93 P CB 0.808 32.232 31.700 -0.459 0.000 0.808 94 V N 2.916 122.716 119.914 -0.190 0.000 2.495 94 V HA 0.457 4.577 4.120 0.000 0.000 0.298 94 V C 0.697 176.753 176.094 -0.063 0.000 1.031 94 V CA -0.339 61.890 62.300 -0.118 0.000 0.871 94 V CB 0.952 32.695 31.823 -0.134 0.000 0.988 94 V HN 0.917 nan 8.190 nan 0.000 0.432 95 S N 3.003 118.644 115.700 -0.099 0.000 3.849 95 S HA -0.220 4.250 4.470 0.000 0.000 0.654 95 S C -1.119 173.407 174.600 -0.124 0.000 1.808 95 S CA 0.662 58.764 58.200 -0.162 0.000 1.951 95 S CB -0.399 62.626 63.200 -0.292 0.000 0.330 95 S HN 1.765 nan 8.310 nan 0.000 1.627 96 Y N 1.594 121.615 120.300 -0.465 0.000 2.362 96 Y HA 0.620 5.170 4.550 0.000 0.000 0.326 96 Y C -1.587 174.048 175.900 -0.441 0.000 1.083 96 Y CA -0.718 57.127 58.100 -0.426 0.000 1.073 96 Y CB 0.893 39.134 38.460 -0.366 0.000 1.211 96 Y HN 0.617 nan 8.280 nan 0.000 0.433 97 Y N 4.324 124.180 120.300 -0.740 0.000 2.328 97 Y HA 0.361 4.911 4.550 0.000 0.000 0.336 97 Y C -0.483 175.015 175.900 -0.671 0.000 0.960 97 Y CA -1.572 56.250 58.100 -0.462 0.000 1.134 97 Y CB 1.411 39.827 38.460 -0.074 0.000 1.166 97 Y HN 0.559 nan 8.280 nan 0.000 0.464 98 D N 3.526 123.717 120.400 -0.348 0.000 2.499 98 D HA 0.236 4.877 4.640 0.000 0.000 0.225 98 D C 0.088 176.371 176.300 -0.027 0.000 1.124 98 D CA -0.170 53.709 54.000 -0.201 0.000 0.938 98 D CB 0.704 41.486 40.800 -0.030 0.000 1.014 98 D HN 0.466 nan 8.370 nan 0.000 0.517 99 L N 2.066 123.283 121.223 -0.010 0.000 2.610 99 L HA -0.032 4.308 4.340 0.000 0.000 0.232 99 L C 2.391 179.257 176.870 -0.006 0.000 1.149 99 L CA 0.549 55.399 54.840 0.017 0.000 0.872 99 L CB -0.678 41.396 42.059 0.026 0.000 0.992 99 L HN 0.358 nan 8.230 nan 0.000 0.447 100 S N -1.282 114.407 115.700 -0.019 0.000 2.469 100 S HA -0.183 4.287 4.470 0.000 0.000 0.238 100 S C 1.660 176.261 174.600 0.001 0.000 0.998 100 S CA 0.653 58.835 58.200 -0.030 0.000 0.957 100 S CB -0.280 62.902 63.200 -0.031 0.000 0.764 100 S HN 0.468 nan 8.310 nan 0.000 0.514 101 Q N 0.557 120.371 119.800 0.023 0.000 2.444 101 Q HA 0.351 4.691 4.340 0.000 0.000 0.206 101 Q C 1.253 177.275 176.000 0.036 0.000 0.948 101 Q CA 0.785 56.611 55.803 0.037 0.000 0.946 101 Q CB 0.005 28.775 28.738 0.053 0.000 1.027 101 Q HN 0.782 nan 8.270 nan 0.000 0.513 102 A N -1.067 121.769 122.820 0.026 0.000 2.589 102 A HA 0.533 4.853 4.320 0.000 0.000 0.283 102 A C 1.239 178.839 177.584 0.027 0.000 1.187 102 A CA 0.416 52.471 52.037 0.030 0.000 0.957 102 A CB 0.324 19.343 19.000 0.032 0.000 1.175 102 A HN 0.279 nan 8.150 nan 0.000 0.532 103 G N -1.118 107.691 108.800 0.015 0.000 2.199 103 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 103 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 103 G C 0.232 175.110 174.900 -0.037 0.000 0.982 103 G CA 0.196 45.308 45.100 0.020 0.000 0.632 103 G HN 0.979 nan 8.290 nan 0.000 0.529 104 V N 2.757 122.623 119.914 -0.080 0.000 2.368 104 V HA 0.376 4.496 4.120 0.000 0.000 0.266 104 V C -0.969 174.994 176.094 -0.220 0.000 1.045 104 V CA -0.970 61.197 62.300 -0.223 0.000 0.899 104 V CB 1.262 33.017 31.823 -0.113 0.000 1.006 104 V HN 0.229 nan 8.190 nan 0.000 0.470 105 P HA 0.047 nan 4.420 nan 0.000 0.251 105 P C -0.394 176.790 177.300 -0.192 0.000 1.624 105 P CA 0.609 63.581 63.100 -0.214 0.000 0.907 105 P CB -0.267 31.305 31.700 -0.214 0.000 1.867 106 V N -1.981 117.830 119.914 -0.173 0.000 3.167 106 V HA 0.604 4.724 4.120 0.000 0.000 0.293 106 V C -1.284 174.749 176.094 -0.102 0.000 1.379 106 V CA -1.200 61.002 62.300 -0.164 0.000 1.019 106 V CB 1.974 33.757 31.823 -0.067 0.000 1.115 106 V HN 0.349 nan 8.190 nan 0.000 0.442 107 H N 0.843 119.887 119.070 -0.043 0.000 2.690 107 H HA 0.965 5.521 4.556 0.000 0.000 0.368 107 H C -0.257 174.893 175.328 -0.298 0.000 1.150 107 H CA -0.663 55.248 56.048 -0.228 0.000 1.174 107 H CB 1.552 31.181 29.762 -0.221 0.000 1.684 107 H HN 1.125 nan 8.280 nan 0.000 0.538 108 S N 0.927 116.367 115.700 -0.433 0.000 2.806 108 S HA 0.790 5.260 4.470 0.000 0.000 0.306 108 S C -0.426 173.710 174.600 -0.773 0.000 1.167 108 S CA -0.559 57.306 58.200 -0.558 0.000 0.847 108 S CB 2.376 65.186 63.200 -0.649 0.000 1.216 108 S HN 0.933 nan 8.310 nan 0.000 0.532 109 T N -1.081 113.107 114.554 -0.610 0.000 2.696 109 T HA 0.767 5.117 4.350 0.000 0.000 0.291 109 T C -1.996 172.357 174.700 -0.579 0.000 1.095 109 T CA -0.219 61.643 62.100 -0.397 0.000 1.026 109 T CB 1.357 70.113 68.868 -0.187 0.000 1.390 109 T HN 1.569 nan 8.240 nan 0.000 0.513 110 A N 1.682 124.295 122.820 -0.345 0.000 2.476 110 A HA 0.672 4.992 4.320 0.000 0.000 0.280 110 A C -1.380 176.071 177.584 -0.222 0.000 1.081 110 A CA -0.567 51.352 52.037 -0.196 0.000 0.753 110 A CB 0.198 19.316 19.000 0.197 0.000 1.248 110 A HN 0.576 nan 8.150 nan 0.000 0.424 111 F N 2.788 122.587 119.950 -0.250 0.000 2.471 111 F HA 0.530 5.057 4.527 0.000 0.000 0.365 111 F C 1.298 176.907 175.800 -0.318 0.000 1.095 111 F CA 0.552 58.372 58.000 -0.300 0.000 1.174 111 F CB 0.682 39.357 39.000 -0.542 0.000 1.105 111 F HN 0.745 nan 8.300 nan 0.000 0.535 112 R N 3.002 123.470 120.500 -0.053 0.000 2.831 112 R HA 0.745 5.085 4.340 0.000 0.000 0.266 112 R C -3.416 172.887 176.300 0.005 0.000 1.051 112 R CA -2.303 53.758 56.100 -0.065 0.000 0.943 112 R CB 1.255 31.506 30.300 -0.083 0.000 1.228 112 R HN 0.150 nan 8.270 nan 0.000 0.467 113 P HA 0.282 nan 4.420 nan 0.000 0.279 113 P C 0.005 177.339 177.300 0.058 0.000 1.252 113 P CA -0.664 62.489 63.100 0.088 0.000 0.811 113 P CB 0.726 32.475 31.700 0.082 0.000 1.035 114 I N -2.804 117.815 120.570 0.082 0.000 4.456 114 I HA 0.328 4.498 4.170 0.000 0.000 0.329 114 I C 0.174 176.284 176.117 -0.011 0.000 1.313 114 I CA 0.184 61.480 61.300 -0.007 0.000 1.205 114 I CB 0.128 38.108 38.000 -0.034 0.000 1.179 114 I HN 0.086 nan 8.210 nan 0.000 0.419 115 D N 3.024 123.442 120.400 0.030 0.000 2.374 115 D HA 0.052 4.692 4.640 0.000 0.000 0.240 115 D C 0.698 177.018 176.300 0.033 0.000 1.229 115 D CA -0.107 53.908 54.000 0.027 0.000 0.895 115 D CB 0.742 41.569 40.800 0.044 0.000 1.046 115 D HN 0.220 nan 8.370 nan 0.000 0.498 116 D N 2.985 123.399 120.400 0.024 0.000 2.360 116 D HA -0.362 4.278 4.640 0.000 0.000 0.192 116 D C 1.817 178.142 176.300 0.042 0.000 1.025 116 D CA 1.792 55.813 54.000 0.035 0.000 0.903 116 D CB -0.239 40.583 40.800 0.038 0.000 0.900 116 D HN 0.460 nan 8.370 nan 0.000 0.452 117 A N 0.596 123.441 122.820 0.042 0.000 1.877 117 A HA -0.157 4.163 4.320 0.000 0.000 0.216 117 A C 2.315 179.930 177.584 0.053 0.000 1.186 117 A CA 2.427 54.491 52.037 0.045 0.000 0.620 117 A CB -0.781 18.245 19.000 0.044 0.000 0.822 117 A HN 0.380 nan 8.150 nan 0.000 0.443 118 S N -0.456 115.280 115.700 0.059 0.000 2.446 118 S HA 0.111 4.581 4.470 0.000 0.000 0.225 118 S C 1.714 176.357 174.600 0.072 0.000 1.016 118 S CA 0.851 59.094 58.200 0.071 0.000 0.943 118 S CB -0.501 62.749 63.200 0.084 0.000 0.786 118 S HN 0.399 nan 8.310 nan 0.000 0.508 119 L N 0.781 122.041 121.223 0.060 0.000 2.362 119 L HA 0.089 4.429 4.340 0.000 0.000 0.219 119 L C 2.709 179.612 176.870 0.056 0.000 1.134 119 L CA 1.013 55.885 54.840 0.055 0.000 0.807 119 L CB -0.456 41.625 42.059 0.037 0.000 0.927 119 L HN 0.518 nan 8.230 nan 0.000 0.447 120 A N -0.697 122.156 122.820 0.055 0.000 2.169 120 A HA -0.041 4.279 4.320 0.000 0.000 0.210 120 A C 2.343 179.960 177.584 0.054 0.000 1.168 120 A CA 0.211 52.279 52.037 0.051 0.000 0.813 120 A CB -0.129 18.899 19.000 0.047 0.000 0.861 120 A HN 0.273 nan 8.150 nan 0.000 0.481 121 R N -0.756 119.781 120.500 0.061 0.000 2.112 121 R HA 0.056 4.396 4.340 0.000 0.000 0.216 121 R C -0.426 175.917 176.300 0.071 0.000 1.080 121 R CA 0.883 57.020 56.100 0.062 0.000 0.996 121 R CB 0.230 30.568 30.300 0.063 0.000 0.902 121 R HN 0.384 nan 8.270 nan 0.000 0.449 122 N N -0.349 118.404 118.700 0.088 0.000 3.049 122 N HA 0.065 4.805 4.740 0.000 0.000 0.241 122 N C -2.700 172.897 175.510 0.144 0.000 1.323 122 N CA -0.866 52.252 53.050 0.114 0.000 0.824 122 N CB 1.997 40.555 38.487 0.119 0.000 1.557 122 N HN -0.030 nan 8.380 nan 0.000 0.612 123 P HA 0.066 nan 4.420 nan 0.000 0.258 123 P C 0.295 177.702 177.300 0.178 0.000 1.403 123 P CA -0.267 62.906 63.100 0.123 0.000 0.826 123 P CB -0.661 31.086 31.700 0.079 0.000 1.414 124 F N 2.784 122.781 119.950 0.079 0.000 2.580 124 F HA -0.051 4.476 4.527 0.000 0.000 0.398 124 F C 0.638 176.497 175.800 0.098 0.000 1.023 124 F CA 0.214 58.277 58.000 0.104 0.000 1.188 124 F CB 0.242 39.315 39.000 0.122 0.000 1.005 124 F HN -0.074 nan 8.300 nan 0.000 0.546 125 R N 3.486 123.724 120.500 -0.437 0.000 2.919 125 R HA 0.823 5.163 4.340 0.000 0.000 0.260 125 R C -1.497 174.393 176.300 -0.683 0.000 1.067 125 R CA -1.316 54.538 56.100 -0.410 0.000 1.003 125 R CB 2.189 32.505 30.300 0.027 0.000 1.192 125 R HN 0.392 nan 8.270 nan 0.000 0.488 126 V N 2.363 122.018 119.914 -0.432 0.000 2.595 126 V HA 0.153 4.273 4.120 0.000 0.000 0.269 126 V C -1.017 174.993 176.094 -0.141 0.000 0.982 126 V CA -0.636 61.459 62.300 -0.342 0.000 0.873 126 V CB 0.901 32.361 31.823 -0.605 0.000 1.051 126 V HN 0.569 nan 8.190 nan 0.000 0.466 127 F N 3.290 123.022 119.950 -0.363 0.000 2.608 127 F HA 0.369 4.896 4.527 0.000 0.000 0.380 127 F C 0.799 176.496 175.800 -0.172 0.000 1.083 127 F CA 1.213 58.932 58.000 -0.467 0.000 1.266 127 F CB 0.779 39.262 39.000 -0.862 0.000 1.076 127 F HN 0.411 nan 8.300 nan 0.000 0.574 128 T N 5.050 119.344 114.554 -0.433 0.000 2.965 128 T HA 0.327 4.677 4.350 0.000 0.000 0.306 128 T C -0.619 173.996 174.700 -0.143 0.000 0.991 128 T CA -0.695 61.362 62.100 -0.071 0.000 1.001 128 T CB 1.033 70.098 68.868 0.330 0.000 0.984 128 T HN 0.499 nan 8.240 nan 0.000 0.446 129 S N 2.485 118.158 115.700 -0.045 0.000 2.654 129 S HA 0.748 5.218 4.470 0.000 0.000 0.283 129 S C -0.732 173.961 174.600 0.156 0.000 1.180 129 S CA -0.784 57.433 58.200 0.028 0.000 1.021 129 S CB 1.212 64.431 63.200 0.031 0.000 1.018 129 S HN 0.574 nan 8.310 nan 0.000 0.532 130 L N 2.704 124.086 121.223 0.265 0.000 2.362 130 L HA 0.623 4.963 4.340 0.000 0.000 0.275 130 L C -1.097 175.845 176.870 0.120 0.000 0.998 130 L CA -0.843 54.155 54.840 0.263 0.000 0.820 130 L CB 1.471 43.815 42.059 0.475 0.000 1.270 130 L HN 0.591 nan 8.230 nan 0.000 0.415 131 L N 5.055 126.304 121.223 0.044 0.000 2.410 131 L HA 0.391 4.731 4.340 0.000 0.000 0.273 131 L C -0.104 176.729 176.870 -0.061 0.000 1.144 131 L CA 0.496 55.317 54.840 -0.030 0.000 0.863 131 L CB 0.228 42.273 42.059 -0.024 0.000 1.140 131 L HN 0.630 nan 8.230 nan 0.000 0.463 132 R N 6.173 126.591 120.500 -0.136 0.000 2.565 132 R HA 0.212 4.552 4.340 0.000 0.000 0.286 132 R C 1.028 177.283 176.300 -0.075 0.000 1.256 132 R CA -0.328 55.688 56.100 -0.140 0.000 1.238 132 R CB 0.263 30.422 30.300 -0.236 0.000 1.153 132 R HN 0.828 nan 8.270 nan 0.000 0.553 133 L N 1.953 123.152 121.223 -0.039 0.000 2.081 133 L HA -0.250 4.090 4.340 0.000 0.000 0.212 133 L C 2.289 179.147 176.870 -0.021 0.000 1.080 133 L CA 1.379 56.204 54.840 -0.026 0.000 0.754 133 L CB -0.280 41.772 42.059 -0.012 0.000 0.893 133 L HN 0.589 nan 8.230 nan 0.000 0.433 134 E N 0.223 120.414 120.200 -0.016 0.000 2.533 134 E HA -0.182 4.168 4.350 0.000 0.000 0.203 134 E C 1.272 177.865 176.600 -0.013 0.000 1.101 134 E CA 0.755 57.151 56.400 -0.007 0.000 0.894 134 E CB -0.080 29.623 29.700 0.004 0.000 0.843 134 E HN 0.430 nan 8.360 nan 0.000 0.552 135 L N 1.074 122.280 121.223 -0.027 0.000 2.910 135 L HA 0.382 4.722 4.340 0.000 0.000 0.252 135 L C 0.426 177.283 176.870 -0.022 0.000 1.195 135 L CA -0.112 54.710 54.840 -0.030 0.000 1.003 135 L CB -0.049 41.976 42.059 -0.057 0.000 1.328 135 L HN 0.073 nan 8.230 nan 0.000 0.540 136 I N -0.194 120.368 120.570 -0.014 0.000 2.307 136 I HA 0.113 4.283 4.170 0.000 0.000 0.289 136 I C 1.194 177.312 176.117 0.001 0.000 1.021 136 I CA -0.442 60.855 61.300 -0.006 0.000 1.224 136 I CB 1.499 39.494 38.000 -0.008 0.000 1.376 136 I HN -0.004 nan 8.210 nan 0.000 0.470 137 E N 3.772 123.977 120.200 0.007 0.000 2.028 137 E HA -0.239 4.111 4.350 0.000 0.000 0.217 137 E C 0.982 177.586 176.600 0.007 0.000 1.039 137 E CA 1.343 57.748 56.400 0.009 0.000 0.882 137 E CB -0.153 29.555 29.700 0.013 0.000 0.794 137 E HN 0.582 nan 8.360 nan 0.000 0.488 138 N N 1.453 120.158 118.700 0.008 0.000 2.386 138 N HA -0.139 4.602 4.740 0.000 0.000 0.273 138 N C 0.691 176.203 175.510 0.004 0.000 1.331 138 N CA 0.365 53.419 53.050 0.006 0.000 0.891 138 N CB 0.621 39.112 38.487 0.007 0.000 1.139 138 N HN 0.275 nan 8.380 nan 0.000 0.487 139 E N 4.351 124.553 120.200 0.003 0.000 2.038 139 E HA -0.203 4.147 4.350 0.000 0.000 0.195 139 E C 1.642 178.242 176.600 0.000 0.000 1.000 139 E CA 1.470 57.871 56.400 0.002 0.000 0.803 139 E CB 0.027 29.729 29.700 0.002 0.000 0.750 139 E HN 0.776 nan 8.360 nan 0.000 0.448 140 I N 1.067 121.638 120.570 0.001 0.000 2.113 140 I HA -0.343 3.827 4.170 0.000 0.000 0.242 140 I C 2.559 178.675 176.117 -0.002 0.000 1.064 140 I CA 0.883 62.182 61.300 -0.001 0.000 1.320 140 I CB -0.614 37.386 38.000 -0.001 0.000 1.028 140 I HN 0.267 nan 8.210 nan 0.000 0.406 141 L N 1.422 122.645 121.223 -0.001 0.000 1.971 141 L HA -0.228 4.112 4.340 0.000 0.000 0.215 141 L C 2.932 179.799 176.870 -0.005 0.000 1.072 141 L CA 2.551 57.390 54.840 -0.002 0.000 0.758 141 L CB -1.100 40.959 42.059 0.001 0.000 0.889 141 L HN 0.441 nan 8.230 nan 0.000 0.433 142 R N -0.594 119.903 120.500 -0.004 0.000 2.193 142 R HA -0.214 4.126 4.340 0.000 0.000 0.229 142 R C 1.975 178.271 176.300 -0.007 0.000 1.110 142 R CA 1.453 57.549 56.100 -0.007 0.000 0.988 142 R CB -0.573 29.723 30.300 -0.006 0.000 0.871 142 R HN 0.311 nan 8.270 nan 0.000 0.458 143 Q N 1.159 120.956 119.800 -0.005 0.000 2.123 143 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 143 Q C 1.592 177.587 176.000 -0.008 0.000 0.966 143 Q CA 1.665 57.465 55.803 -0.005 0.000 0.845 143 Q CB 0.110 28.846 28.738 -0.004 0.000 0.907 143 Q HN 0.459 nan 8.270 nan 0.000 0.439 144 K N -0.533 119.862 120.400 -0.008 0.000 2.026 144 K HA -0.105 4.215 4.320 0.000 0.000 0.208 144 K C 1.995 178.587 176.600 -0.014 0.000 1.048 144 K CA 1.139 57.420 56.287 -0.011 0.000 0.929 144 K CB -0.285 32.209 32.500 -0.010 0.000 0.713 144 K HN 0.288 nan 8.250 nan 0.000 0.439 145 A N 1.319 124.131 122.820 -0.015 0.000 1.883 145 A HA -0.214 4.107 4.320 0.000 0.000 0.217 145 A C 2.333 179.906 177.584 -0.018 0.000 1.186 145 A CA 2.130 54.156 52.037 -0.018 0.000 0.624 145 A CB -0.868 18.121 19.000 -0.018 0.000 0.822 145 A HN 0.393 nan 8.150 nan 0.000 0.444 146 A N -0.503 122.309 122.820 -0.013 0.000 1.908 146 A HA -0.226 4.094 4.320 0.000 0.000 0.218 146 A C 2.066 179.643 177.584 -0.013 0.000 1.181 146 A CA 1.946 53.977 52.037 -0.011 0.000 0.627 146 A CB -0.596 18.400 19.000 -0.007 0.000 0.818 146 A HN 0.704 nan 8.150 nan 0.000 0.445 147 E N -0.222 119.971 120.200 -0.013 0.000 2.077 147 E HA -0.170 4.180 4.350 0.000 0.000 0.193 147 E C 1.878 178.467 176.600 -0.019 0.000 0.989 147 E CA 1.311 57.702 56.400 -0.014 0.000 0.800 147 E CB -0.228 29.464 29.700 -0.012 0.000 0.746 147 E HN 0.691 nan 8.360 nan 0.000 0.452 148 I N 0.802 121.358 120.570 -0.023 0.000 2.202 148 I HA -0.260 3.910 4.170 0.000 0.000 0.242 148 I C 2.394 178.490 176.117 -0.035 0.000 1.091 148 I CA 0.470 61.751 61.300 -0.031 0.000 1.368 148 I CB -0.253 37.727 38.000 -0.035 0.000 1.058 148 I HN 0.241 nan 8.210 nan 0.000 0.410 149 L N 0.773 121.977 121.223 -0.031 0.000 2.017 149 L HA -0.208 4.132 4.340 0.000 0.000 0.208 149 L C 2.663 179.518 176.870 -0.025 0.000 1.073 149 L CA 1.786 56.607 54.840 -0.032 0.000 0.745 149 L CB -1.273 40.771 42.059 -0.024 0.000 0.894 149 L HN 0.315 nan 8.230 nan 0.000 0.432 150 R N -0.473 120.017 120.500 -0.017 0.000 2.159 150 R HA -0.215 4.125 4.340 0.000 0.000 0.237 150 R C 1.934 178.226 176.300 -0.013 0.000 1.131 150 R CA 1.331 57.424 56.100 -0.011 0.000 0.982 150 R CB 0.151 30.446 30.300 -0.009 0.000 0.868 150 R HN 0.317 nan 8.270 nan 0.000 0.453 151 Q N 0.058 119.846 119.800 -0.019 0.000 2.424 151 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 151 Q C 0.063 176.046 176.000 -0.028 0.000 0.933 151 Q CA 0.433 56.223 55.803 -0.021 0.000 0.929 151 Q CB 0.342 29.066 28.738 -0.022 0.000 1.037 151 Q HN 0.311 nan 8.270 nan 0.000 0.511 152 R N -0.471 120.006 120.500 -0.038 0.000 2.573 152 R HA 0.463 4.803 4.340 0.000 0.000 0.272 152 R C -0.976 175.296 176.300 -0.047 0.000 1.009 152 R CA -0.515 55.551 56.100 -0.056 0.000 1.059 152 R CB 0.804 31.055 30.300 -0.082 0.000 1.112 152 R HN -0.238 nan 8.270 nan 0.000 0.517 153 D N 2.682 123.045 120.400 -0.060 0.000 2.363 153 D HA 0.124 4.764 4.640 0.000 0.000 0.258 153 D C 0.904 177.135 176.300 -0.115 0.000 1.259 153 D CA -0.706 53.275 54.000 -0.032 0.000 0.921 153 D CB 0.789 41.597 40.800 0.014 0.000 1.201 153 D HN 0.701 nan 8.370 nan 0.000 0.524 154 I N -0.928 119.487 120.570 -0.259 0.000 3.010 154 I HA 0.157 4.327 4.170 0.000 0.000 0.271 154 I C -0.545 175.175 176.117 -0.662 0.000 1.293 154 I CA 0.521 61.518 61.300 -0.506 0.000 1.452 154 I CB -0.370 37.204 38.000 -0.709 0.000 1.082 154 I HN 0.011 nan 8.210 nan 0.000 0.484 155 F N 1.986 121.882 119.950 -0.089 0.000 2.458 155 F HA 0.392 4.919 4.527 0.000 0.000 0.336 155 F C 1.130 176.913 175.800 -0.028 0.000 1.114 155 F CA -0.993 56.970 58.000 -0.061 0.000 0.987 155 F CB 1.325 40.294 39.000 -0.051 0.000 1.130 155 F HN -0.085 nan 8.300 nan 0.000 0.458 156 T N 0.893 115.537 114.554 0.149 0.000 2.855 156 T HA 0.119 4.469 4.350 0.000 0.000 0.314 156 T C -1.514 173.253 174.700 0.112 0.000 1.077 156 T CA -1.249 60.910 62.100 0.099 0.000 1.095 156 T CB 1.166 70.085 68.868 0.085 0.000 0.987 156 T HN 0.439 nan 8.240 nan 0.000 0.546 157 P HA -0.079 nan 4.420 nan 0.000 0.217 157 P C 1.508 178.851 177.300 0.073 0.000 1.151 157 P CA 0.790 63.931 63.100 0.067 0.000 0.828 157 P CB 0.109 31.837 31.700 0.047 0.000 0.788 158 R N 0.424 120.969 120.500 0.075 0.000 2.066 158 R HA -0.081 4.259 4.340 0.000 0.000 0.232 158 R C 2.426 178.797 176.300 0.118 0.000 1.131 158 R CA 1.583 57.731 56.100 0.080 0.000 0.955 158 R CB -1.815 28.525 30.300 0.067 0.000 0.851 158 R HN 0.132 nan 8.270 nan 0.000 0.432 159 C N 0.572 119.956 119.300 0.140 0.000 2.413 159 C HA -0.034 4.426 4.460 0.000 0.000 0.276 159 C C 2.600 177.707 174.990 0.195 0.000 1.248 159 C CA 1.130 60.273 59.018 0.210 0.000 1.742 159 C CB -0.856 27.006 27.740 0.205 0.000 2.017 159 C HN 0.529 nan 8.230 nan 0.000 0.481 160 R N -0.187 120.386 120.500 0.122 0.000 2.127 160 R HA -0.142 4.198 4.340 0.000 0.000 0.238 160 R C 2.480 178.816 176.300 0.060 0.000 1.134 160 R CA 1.672 57.804 56.100 0.055 0.000 0.975 160 R CB -0.277 30.046 30.300 0.038 0.000 0.865 160 R HN 0.725 nan 8.270 nan 0.000 0.447 161 Q N 0.191 120.042 119.800 0.084 0.000 2.020 161 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 161 Q C 2.332 178.403 176.000 0.118 0.000 0.974 161 Q CA 1.111 56.962 55.803 0.081 0.000 0.829 161 Q CB -0.104 28.677 28.738 0.072 0.000 0.894 161 Q HN 0.333 nan 8.270 nan 0.000 0.433 162 L N 1.001 122.325 121.223 0.168 0.000 1.989 162 L HA -0.193 4.147 4.340 0.000 0.000 0.211 162 L C 2.478 179.527 176.870 0.298 0.000 1.071 162 L CA 0.768 55.761 54.840 0.255 0.000 0.749 162 L CB -0.678 41.512 42.059 0.218 0.000 0.890 162 L HN 0.326 nan 8.230 nan 0.000 0.431 163 L N 0.220 121.543 121.223 0.167 0.000 2.187 163 L HA -0.240 4.100 4.340 0.000 0.000 0.213 163 L C 2.161 179.024 176.870 -0.012 0.000 1.100 163 L CA 1.923 56.746 54.840 -0.027 0.000 0.765 163 L CB -0.556 41.501 42.059 -0.004 0.000 0.904 163 L HN 0.464 nan 8.230 nan 0.000 0.437 164 E N 0.359 120.581 120.200 0.037 0.000 2.011 164 E HA -0.244 4.106 4.350 0.000 0.000 0.191 164 E C 1.943 178.561 176.600 0.030 0.000 0.980 164 E CA 1.090 57.500 56.400 0.017 0.000 0.814 164 E CB -0.152 29.558 29.700 0.017 0.000 0.775 164 E HN 0.687 nan 8.360 nan 0.000 0.454 165 E N -0.189 120.050 120.200 0.064 0.000 2.331 165 E HA -0.264 4.086 4.350 0.000 0.000 0.199 165 E C 1.888 178.495 176.600 0.012 0.000 1.008 165 E CA 0.959 57.388 56.400 0.049 0.000 0.843 165 E CB -0.504 29.247 29.700 0.085 0.000 0.761 165 E HN 0.452 nan 8.360 nan 0.000 0.507 166 Y N 1.915 122.129 120.300 -0.142 0.000 2.114 166 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 166 Y C 1.844 177.555 175.900 -0.315 0.000 1.143 166 Y CA 1.752 59.578 58.100 -0.458 0.000 1.135 166 Y CB 0.119 38.008 38.460 -0.953 0.000 0.980 166 Y HN -0.075 nan 8.280 nan 0.000 0.499 167 E N 0.530 120.677 120.200 -0.089 0.000 2.438 167 E HA -0.075 4.275 4.350 0.000 0.000 0.192 167 E C 0.646 177.166 176.600 -0.133 0.000 1.110 167 E CA 0.569 56.899 56.400 -0.116 0.000 0.893 167 E CB 0.077 29.779 29.700 0.004 0.000 0.990 167 E HN 0.727 nan 8.360 nan 0.000 0.490 168 Q N -0.788 118.925 119.800 -0.146 0.000 2.140 168 Q HA 0.070 4.410 4.340 0.000 0.000 0.227 168 Q C 0.739 176.671 176.000 -0.112 0.000 0.798 168 Q CA 0.022 55.766 55.803 -0.099 0.000 0.987 168 Q CB 0.780 29.488 28.738 -0.050 0.000 1.161 168 Q HN 0.194 nan 8.270 nan 0.000 0.480 169 Q N -2.211 117.480 119.800 -0.180 0.000 2.023 169 Q HA 0.343 4.683 4.340 0.000 0.000 0.211 169 Q C 0.799 176.659 176.000 -0.233 0.000 0.787 169 Q CA 0.278 55.988 55.803 -0.155 0.000 1.035 169 Q CB 1.010 29.694 28.738 -0.091 0.000 1.221 169 Q HN 0.166 nan 8.270 nan 0.000 0.443 170 G N -0.053 108.547 108.800 -0.333 0.000 2.507 170 G HA2 -0.263 3.697 3.960 0.000 0.000 0.240 170 G HA3 -0.263 3.697 3.960 0.000 0.000 0.240 170 G C 0.459 174.992 174.900 -0.613 0.000 1.119 170 G CA 0.035 44.913 45.100 -0.370 0.000 0.664 170 G HN 1.178 nan 8.290 nan 0.000 0.516 171 G N -1.643 106.765 108.800 -0.653 0.000 2.427 171 G HA2 0.569 4.529 3.960 0.000 0.000 0.306 171 G HA3 0.569 4.529 3.960 0.000 0.000 0.306 171 G C -1.094 173.640 174.900 -0.277 0.000 1.280 171 G CA -0.458 44.209 45.100 -0.722 0.000 0.837 171 G HN 0.599 nan 8.290 nan 0.000 0.482 172 F N 0.321 120.305 119.950 0.056 0.000 2.483 172 F HA 0.445 4.972 4.527 0.000 0.000 0.329 172 F C 1.200 177.027 175.800 0.045 0.000 1.064 172 F CA -1.122 56.924 58.000 0.077 0.000 0.986 172 F CB 2.037 41.111 39.000 0.122 0.000 1.218 172 F HN 0.299 nan 8.300 nan 0.000 0.484 173 N N 0.644 119.499 118.700 0.259 0.000 2.241 173 N HA 0.013 4.753 4.740 0.000 0.000 0.255 173 N C 0.860 176.438 175.510 0.115 0.000 1.265 173 N CA 0.362 53.492 53.050 0.133 0.000 0.906 173 N CB 0.037 38.572 38.487 0.080 0.000 1.187 173 N HN 0.616 nan 8.380 nan 0.000 0.409 174 E N -0.516 119.724 120.200 0.065 0.000 2.756 174 E HA 0.025 4.376 4.350 0.000 0.000 0.192 174 E C 1.670 178.284 176.600 0.024 0.000 1.022 174 E CA 0.894 57.326 56.400 0.054 0.000 1.224 174 E CB -0.778 28.948 29.700 0.044 0.000 1.252 174 E HN 0.486 nan 8.360 nan 0.000 0.494 175 T N -0.903 113.657 114.554 0.010 0.000 2.881 175 T HA -0.138 4.212 4.350 0.000 0.000 0.270 175 T C 1.812 176.486 174.700 -0.044 0.000 1.068 175 T CA 1.434 63.530 62.100 -0.007 0.000 1.131 175 T CB -0.171 68.696 68.868 -0.002 0.000 0.871 175 T HN 0.110 nan 8.240 nan 0.000 0.479 176 Q N 0.551 120.310 119.800 -0.068 0.000 2.046 176 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 176 Q C 2.728 178.485 176.000 -0.404 0.000 0.975 176 Q CA 1.511 57.197 55.803 -0.195 0.000 0.836 176 Q CB -0.423 28.235 28.738 -0.133 0.000 0.896 176 Q HN 0.745 nan 8.270 nan 0.000 0.428 177 A N 0.350 123.010 122.820 -0.267 0.000 2.014 177 A HA -0.179 4.141 4.320 0.000 0.000 0.218 177 A C 1.808 179.399 177.584 0.012 0.000 1.163 177 A CA 1.084 53.020 52.037 -0.168 0.000 0.652 177 A CB -0.236 18.849 19.000 0.141 0.000 0.808 177 A HN 0.373 nan 8.150 nan 0.000 0.449 178 Q N -0.903 118.895 119.800 -0.002 0.000 2.187 178 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 178 Q C 1.998 177.999 176.000 0.001 0.000 0.957 178 Q CA 1.139 56.954 55.803 0.020 0.000 0.857 178 Q CB -0.045 28.701 28.738 0.015 0.000 0.929 178 Q HN 0.866 nan 8.270 nan 0.000 0.453 179 E N 0.689 120.873 120.200 -0.027 0.000 2.017 179 E HA -0.217 4.133 4.350 0.000 0.000 0.193 179 E C 1.743 178.343 176.600 0.001 0.000 0.997 179 E CA 0.896 57.284 56.400 -0.020 0.000 0.804 179 E CB -0.157 29.521 29.700 -0.036 0.000 0.757 179 E HN 0.233 nan 8.360 nan 0.000 0.448 180 F N 1.466 121.304 119.950 -0.185 0.000 2.045 180 F HA -0.310 4.217 4.527 0.000 0.000 0.297 180 F C 2.101 177.898 175.800 -0.005 0.000 1.114 180 F CA 1.864 59.780 58.000 -0.141 0.000 1.207 180 F CB -0.828 37.985 39.000 -0.311 0.000 0.964 180 F HN -0.069 nan 8.300 nan 0.000 0.486 181 V N 0.689 120.486 119.914 -0.194 0.000 2.282 181 V HA -0.357 3.763 4.120 0.000 0.000 0.249 181 V C 2.557 178.588 176.094 -0.104 0.000 1.057 181 V CA 2.239 64.442 62.300 -0.161 0.000 1.032 181 V CB -0.810 31.052 31.823 0.065 0.000 0.645 181 V HN 0.415 nan 8.190 nan 0.000 0.447 182 Q N -0.568 119.193 119.800 -0.065 0.000 2.084 182 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 182 Q C 2.277 178.257 176.000 -0.034 0.000 0.978 182 Q CA 1.387 57.167 55.803 -0.038 0.000 0.844 182 Q CB -0.516 28.210 28.738 -0.021 0.000 0.898 182 Q HN 0.623 nan 8.270 nan 0.000 0.426 183 E N 0.813 120.977 120.200 -0.061 0.000 2.023 183 E HA -0.139 4.211 4.350 0.000 0.000 0.196 183 E C 1.965 178.553 176.600 -0.019 0.000 1.003 183 E CA 1.308 57.692 56.400 -0.028 0.000 0.809 183 E CB -0.378 29.320 29.700 -0.004 0.000 0.755 183 E HN 0.331 nan 8.360 nan 0.000 0.449 184 A N 1.372 124.090 122.820 -0.170 0.000 1.948 184 A HA -0.204 4.116 4.320 0.000 0.000 0.220 184 A C 2.210 179.975 177.584 0.301 0.000 1.177 184 A CA 1.327 53.354 52.037 -0.017 0.000 0.636 184 A CB -0.609 18.167 19.000 -0.373 0.000 0.815 184 A HN 0.180 nan 8.150 nan 0.000 0.449 185 L N 0.076 121.406 121.223 0.179 0.000 2.081 185 L HA -0.166 4.174 4.340 0.000 0.000 0.212 185 L C 2.213 179.246 176.870 0.271 0.000 1.080 185 L CA 1.811 56.764 54.840 0.187 0.000 0.754 185 L CB -1.037 41.033 42.059 0.018 0.000 0.893 185 L HN 0.384 nan 8.230 nan 0.000 0.433 186 E N -0.947 119.361 120.200 0.179 0.000 2.396 186 E HA -0.126 4.224 4.350 0.000 0.000 0.200 186 E C 1.708 178.384 176.600 0.128 0.000 1.023 186 E CA 1.051 57.536 56.400 0.141 0.000 0.857 186 E CB -0.141 29.616 29.700 0.096 0.000 0.775 186 E HN 0.483 nan 8.360 nan 0.000 0.525 187 T N -0.549 114.093 114.554 0.146 0.000 3.086 187 T HA 0.083 4.433 4.350 0.000 0.000 0.250 187 T C 0.575 175.004 174.700 -0.451 0.000 1.074 187 T CA 0.115 62.080 62.100 -0.225 0.000 0.988 187 T CB -0.004 68.596 68.868 -0.448 0.000 0.988 187 T HN 0.063 nan 8.240 nan 0.000 0.530 188 F N 0.392 120.369 119.950 0.045 0.000 2.798 188 F HA 0.426 4.953 4.527 0.000 0.000 0.328 188 F C 0.878 176.758 175.800 0.134 0.000 1.098 188 F CA -1.143 56.908 58.000 0.086 0.000 1.172 188 F CB 0.193 39.266 39.000 0.123 0.000 1.072 188 F HN -0.155 nan 8.300 nan 0.000 0.555 189 R N 1.251 121.914 120.500 0.272 0.000 2.543 189 R HA -0.003 4.337 4.340 0.000 0.000 0.277 189 R C -0.248 176.185 176.300 0.222 0.000 1.074 189 R CA -0.416 55.807 56.100 0.206 0.000 1.076 189 R CB 0.440 30.800 30.300 0.100 0.000 0.993 189 R HN 0.272 nan 8.270 nan 0.000 0.459 190 W N 5.663 126.978 121.300 0.025 0.000 2.216 190 W HA 0.060 4.720 4.660 0.000 0.000 0.326 190 W C -0.945 175.524 176.519 -0.083 0.000 1.319 190 W CA 0.305 57.641 57.345 -0.015 0.000 1.213 190 W CB 0.513 29.896 29.460 -0.128 0.000 1.171 190 W HN 0.568 nan 8.180 nan 0.000 0.557 191 H N 5.113 123.958 119.070 -0.374 0.000 2.529 191 H HA 0.093 4.649 4.556 0.000 0.000 0.348 191 H C 0.745 175.980 175.328 -0.155 0.000 1.079 191 H CA -0.357 55.618 56.048 -0.121 0.000 1.198 191 H CB 2.285 32.012 29.762 -0.057 0.000 1.521 191 H HN 0.445 nan 8.280 nan 0.000 0.514 192 Q N 2.113 122.027 119.800 0.191 0.000 2.096 192 Q HA 0.070 4.410 4.340 0.000 0.000 0.197 192 Q C 0.735 176.827 176.000 0.153 0.000 0.964 192 Q CA 0.487 56.427 55.803 0.229 0.000 0.838 192 Q CB 0.622 29.461 28.738 0.168 0.000 0.906 192 Q HN 0.409 nan 8.270 nan 0.000 0.444 193 L N 2.441 123.730 121.223 0.111 0.000 2.565 193 L HA 0.131 4.471 4.340 0.000 0.000 0.275 193 L C -0.053 176.801 176.870 -0.026 0.000 1.137 193 L CA -0.218 54.635 54.840 0.021 0.000 0.915 193 L CB -0.336 41.747 42.059 0.041 0.000 1.232 193 L HN 0.120 nan 8.230 nan 0.000 0.473 194 A N 3.866 126.581 122.820 -0.175 0.000 2.475 194 A HA 0.222 4.542 4.320 0.000 0.000 0.239 194 A C 1.268 178.747 177.584 -0.175 0.000 1.087 194 A CA 0.428 52.250 52.037 -0.359 0.000 0.779 194 A CB 0.211 19.013 19.000 -0.330 0.000 1.036 194 A HN 0.835 nan 8.150 nan 0.000 0.506 195 T N -1.989 112.443 114.554 -0.204 0.000 3.022 195 T HA 0.327 4.677 4.350 0.000 0.000 0.250 195 T C 0.520 175.191 174.700 -0.047 0.000 1.060 195 T CA 0.579 62.614 62.100 -0.108 0.000 1.013 195 T CB -0.948 67.843 68.868 -0.128 0.000 0.982 195 T HN 1.223 nan 8.240 nan 0.000 0.508 196 V N 0.718 120.623 119.914 -0.015 0.000 2.994 196 V HA 0.723 4.843 4.120 0.000 0.000 0.318 196 V C -0.561 175.587 176.094 0.090 0.000 1.085 196 V CA -1.608 60.709 62.300 0.029 0.000 0.998 196 V CB 1.421 33.263 31.823 0.032 0.000 1.063 196 V HN 0.308 nan 8.190 nan 0.000 0.447 197 D N 0.051 120.458 120.400 0.012 0.000 2.377 197 D HA 0.114 4.755 4.640 0.000 0.000 0.245 197 D C 1.023 177.137 176.300 -0.310 0.000 1.196 197 D CA 0.118 54.069 54.000 -0.082 0.000 0.962 197 D CB 0.660 41.405 40.800 -0.093 0.000 1.127 197 D HN 0.843 nan 8.370 nan 0.000 0.471 198 E N -0.139 119.591 120.200 -0.782 0.000 2.086 198 E HA -0.364 3.986 4.350 0.000 0.000 0.200 198 E C 1.432 177.783 176.600 -0.415 0.000 1.012 198 E CA 1.791 57.496 56.400 -1.159 0.000 0.812 198 E CB 0.013 29.135 29.700 -0.963 0.000 0.743 198 E HN 0.609 nan 8.360 nan 0.000 0.453 199 E N -0.294 119.763 120.200 -0.239 0.000 2.038 199 E HA -0.191 4.159 4.350 0.000 0.000 0.195 199 E C 2.240 178.819 176.600 -0.035 0.000 1.000 199 E CA 1.987 58.325 56.400 -0.103 0.000 0.803 199 E CB -0.300 29.352 29.700 -0.080 0.000 0.750 199 E HN 0.267 nan 8.360 nan 0.000 0.448 200 T N 0.521 115.060 114.554 -0.026 0.000 2.652 200 T HA -0.244 4.106 4.350 0.000 0.000 0.267 200 T C 1.665 176.404 174.700 0.065 0.000 1.039 200 T CA 1.592 63.699 62.100 0.013 0.000 1.153 200 T CB -0.636 68.237 68.868 0.008 0.000 0.863 200 T HN 0.255 nan 8.240 nan 0.000 0.428 201 Y N 2.257 122.543 120.300 -0.024 0.000 2.114 201 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 201 Y C 2.730 178.683 175.900 0.087 0.000 1.165 201 Y CA 1.803 59.941 58.100 0.062 0.000 1.148 201 Y CB -0.262 38.304 38.460 0.178 0.000 0.972 201 Y HN -0.009 nan 8.280 nan 0.000 0.504 202 R N 0.176 120.828 120.500 0.254 0.000 2.081 202 R HA -0.174 4.166 4.340 0.000 0.000 0.235 202 R C 2.351 178.703 176.300 0.087 0.000 1.131 202 R CA 1.317 57.516 56.100 0.166 0.000 0.960 202 R CB -0.602 29.751 30.300 0.088 0.000 0.856 202 R HN 0.464 nan 8.270 nan 0.000 0.436 203 A N 1.375 124.225 122.820 0.050 0.000 1.858 203 A HA -0.153 4.167 4.320 0.000 0.000 0.216 203 A C 2.271 179.870 177.584 0.024 0.000 1.190 203 A CA 1.387 53.443 52.037 0.031 0.000 0.617 203 A CB -0.718 18.291 19.000 0.015 0.000 0.827 203 A HN 0.339 nan 8.150 nan 0.000 0.443 204 L N -1.605 119.617 121.223 -0.003 0.000 2.012 204 L HA -0.267 4.073 4.340 0.000 0.000 0.210 204 L C 2.662 179.511 176.870 -0.034 0.000 1.073 204 L CA 2.093 56.914 54.840 -0.032 0.000 0.748 204 L CB -0.815 41.200 42.059 -0.073 0.000 0.891 204 L HN 0.676 nan 8.230 nan 0.000 0.431 205 H N 0.076 119.041 119.070 -0.173 0.000 2.353 205 H HA -0.152 4.404 4.556 0.000 0.000 0.300 205 H C 2.230 177.522 175.328 -0.060 0.000 1.090 205 H CA 1.693 57.647 56.048 -0.156 0.000 1.327 205 H CB 0.188 29.826 29.762 -0.208 0.000 1.383 205 H HN 0.237 nan 8.280 nan 0.000 0.508 206 N N 0.418 119.217 118.700 0.165 0.000 2.205 206 N HA -0.149 4.591 4.740 0.000 0.000 0.186 206 N C 1.704 177.240 175.510 0.043 0.000 1.015 206 N CA 0.965 54.085 53.050 0.116 0.000 0.862 206 N CB -0.090 38.447 38.487 0.084 0.000 0.986 206 N HN 0.518 nan 8.380 nan 0.000 0.429 207 E N -0.110 120.106 120.200 0.027 0.000 2.006 207 E HA -0.066 4.284 4.350 0.000 0.000 0.192 207 E C 0.435 177.069 176.600 0.056 0.000 0.993 207 E CA 1.235 57.656 56.400 0.035 0.000 0.808 207 E CB 0.032 29.751 29.700 0.031 0.000 0.764 207 E HN 0.381 nan 8.360 nan 0.000 0.449 208 H N -1.399 117.608 119.070 -0.104 0.000 3.151 208 H HA 0.188 4.744 4.556 0.000 0.000 0.333 208 H C 0.702 175.872 175.328 -0.263 0.000 1.093 208 H CA -0.275 55.684 56.048 -0.147 0.000 1.342 208 H CB 0.860 30.569 29.762 -0.088 0.000 1.983 208 H HN -0.073 nan 8.280 nan 0.000 0.503 209 R N 2.423 122.592 120.500 -0.552 0.000 2.136 209 R HA -0.202 4.138 4.340 0.000 0.000 0.242 209 R C 2.159 178.430 176.300 -0.049 0.000 1.131 209 R CA 2.050 57.861 56.100 -0.483 0.000 0.937 209 R CB -0.283 29.814 30.300 -0.339 0.000 0.863 209 R HN 0.503 nan 8.270 nan 0.000 0.435 210 L N 1.130 122.502 121.223 0.248 0.000 2.051 210 L HA -0.247 4.093 4.340 0.000 0.000 0.214 210 L C 2.255 179.176 176.870 0.084 0.000 1.076 210 L CA 1.545 56.494 54.840 0.182 0.000 0.758 210 L CB -0.207 41.935 42.059 0.138 0.000 0.890 210 L HN 0.238 nan 8.230 nan 0.000 0.433 211 I N -0.526 120.085 120.570 0.068 0.000 2.226 211 I HA -0.310 3.861 4.170 0.000 0.000 0.245 211 I C 2.720 178.833 176.117 -0.007 0.000 1.100 211 I CA 1.190 62.495 61.300 0.008 0.000 1.374 211 I CB -0.696 37.306 38.000 0.003 0.000 1.057 211 I HN 0.356 nan 8.210 nan 0.000 0.413 212 A N 0.643 123.434 122.820 -0.048 0.000 1.873 212 A HA -0.298 4.022 4.320 0.000 0.000 0.215 212 A C 2.009 179.662 177.584 0.116 0.000 1.186 212 A CA 2.244 54.218 52.037 -0.104 0.000 0.616 212 A CB -0.843 17.961 19.000 -0.326 0.000 0.823 212 A HN 0.485 nan 8.150 nan 0.000 0.442 213 D N -0.987 119.532 120.400 0.199 0.000 2.221 213 D HA -0.105 4.535 4.640 0.000 0.000 0.204 213 D C 1.568 178.022 176.300 0.256 0.000 0.982 213 D CA 1.486 55.692 54.000 0.343 0.000 0.857 213 D CB 0.093 41.039 40.800 0.242 0.000 0.934 213 D HN 0.183 nan 8.370 nan 0.000 0.475 214 V N -0.732 119.254 119.914 0.120 0.000 2.492 214 V HA -0.071 4.049 4.120 0.000 0.000 0.241 214 V C 2.387 178.496 176.094 0.025 0.000 1.041 214 V CA 0.803 63.120 62.300 0.028 0.000 1.057 214 V CB 0.186 32.005 31.823 -0.006 0.000 0.711 214 V HN 0.125 nan 8.190 nan 0.000 0.468 215 V N -0.715 119.209 119.914 0.017 0.000 2.379 215 V HA -0.209 3.911 4.120 0.000 0.000 0.245 215 V C 2.269 178.329 176.094 -0.056 0.000 1.044 215 V CA 1.846 64.132 62.300 -0.023 0.000 1.036 215 V CB -0.749 31.055 31.823 -0.032 0.000 0.664 215 V HN 0.632 nan 8.190 nan 0.000 0.453 216 C N -0.423 118.824 119.300 -0.089 0.000 2.511 216 C HA 0.230 4.690 4.460 0.000 0.000 0.277 216 C C 0.731 175.276 174.990 -0.741 0.000 1.451 216 C CA -0.422 58.385 59.018 -0.352 0.000 1.735 216 C CB -2.077 25.442 27.740 -0.368 0.000 1.704 216 C HN 0.361 nan 8.230 nan 0.000 0.571 217 F N -0.263 119.647 119.950 -0.067 0.000 2.611 217 F HA 0.424 4.951 4.527 0.000 0.000 0.324 217 F C -1.509 174.168 175.800 -0.205 0.000 1.061 217 F CA -2.235 55.682 58.000 -0.139 0.000 0.954 217 F CB 0.120 39.018 39.000 -0.170 0.000 1.301 217 F HN -0.280 nan 8.300 nan 0.000 0.482 218 P HA 0.018 nan 4.420 nan 0.000 0.216 218 P C 0.177 177.331 177.300 -0.243 0.000 1.150 218 P CA 1.334 64.282 63.100 -0.254 0.000 0.843 218 P CB 0.210 31.564 31.700 -0.575 0.000 0.787 219 G N -2.260 106.405 108.800 -0.225 0.000 2.721 219 G HA2 0.395 4.355 3.960 0.000 0.000 0.296 219 G HA3 0.395 4.355 3.960 0.000 0.000 0.296 219 G C -1.253 173.434 174.900 -0.354 0.000 1.383 219 G CA -0.458 44.458 45.100 -0.307 0.000 0.788 219 G HN 0.097 nan 8.290 nan 0.000 0.500 220 C N 1.180 120.211 119.300 -0.448 0.000 2.210 220 C HA 0.618 5.078 4.460 0.000 0.000 0.377 220 C C 0.804 175.576 174.990 -0.364 0.000 1.037 220 C CA -1.559 57.180 59.018 -0.465 0.000 1.405 220 C CB -2.650 24.869 27.740 -0.369 0.000 1.802 220 C HN 0.793 nan 8.230 nan 0.000 0.495 221 H N 1.101 120.103 119.070 -0.113 0.000 2.801 221 H HA 0.447 5.003 4.556 0.000 0.000 0.377 221 H C 0.291 175.704 175.328 0.143 0.000 1.304 221 H CA -1.349 54.723 56.048 0.040 0.000 1.451 221 H CB 0.240 30.003 29.762 0.002 0.000 1.474 221 H HN 0.439 nan 8.280 nan 0.000 0.620 222 I N 1.751 122.591 120.570 0.450 0.000 2.517 222 I HA -0.070 4.100 4.170 0.000 0.000 0.285 222 I C 0.527 176.822 176.117 0.296 0.000 1.106 222 I CA 0.178 61.653 61.300 0.291 0.000 1.402 222 I CB -0.026 38.062 38.000 0.147 0.000 1.399 222 I HN 0.644 nan 8.210 nan 0.000 0.535 223 N N 4.703 123.482 118.700 0.132 0.000 2.446 223 N HA -0.000 4.740 4.740 0.000 0.000 0.179 223 N C -0.278 175.246 175.510 0.023 0.000 1.054 223 N CA 0.589 53.697 53.050 0.097 0.000 0.905 223 N CB 0.173 38.649 38.487 -0.019 0.000 0.973 223 N HN 0.772 nan 8.380 nan 0.000 0.448 224 H N -2.711 116.351 119.070 -0.013 0.000 2.949 224 H HA 0.056 4.612 4.556 0.000 0.000 0.284 224 H C -1.725 173.398 175.328 -0.342 0.000 1.178 224 H CA -0.681 55.258 56.048 -0.182 0.000 1.688 224 H CB -0.433 29.287 29.762 -0.070 0.000 2.133 224 H HN -0.194 nan 8.280 nan 0.000 0.480 225 L N 3.106 124.023 121.223 -0.509 0.000 2.289 225 L HA 0.439 4.779 4.340 0.000 0.000 0.285 225 L C -0.120 176.705 176.870 -0.074 0.000 1.049 225 L CA -0.408 54.200 54.840 -0.387 0.000 0.804 225 L CB 1.780 43.346 42.059 -0.822 0.000 1.195 225 L HN 0.704 nan 8.230 nan 0.000 0.428 226 T N 4.596 119.093 114.554 -0.094 0.000 2.812 226 T HA 0.454 4.805 4.350 0.000 0.000 0.282 226 T C -2.574 172.120 174.700 -0.010 0.000 0.990 226 T CA -1.172 60.844 62.100 -0.141 0.000 0.960 226 T CB 1.938 70.442 68.868 -0.607 0.000 0.948 226 T HN 0.370 nan 8.240 nan 0.000 0.438 227 P HA 0.425 nan 4.420 nan 0.000 0.285 227 P C -0.811 176.516 177.300 0.045 0.000 1.269 227 P CA -0.934 62.209 63.100 0.070 0.000 0.844 227 P CB 1.580 33.313 31.700 0.056 0.000 1.094 228 R N 0.544 121.072 120.500 0.047 0.000 2.428 228 R HA 0.602 4.942 4.340 0.000 0.000 0.294 228 R C -0.773 175.543 176.300 0.028 0.000 1.000 228 R CA -0.216 55.910 56.100 0.042 0.000 0.960 228 R CB 0.785 31.114 30.300 0.049 0.000 1.076 228 R HN 0.498 nan 8.270 nan 0.000 0.475 229 T N 3.821 118.389 114.554 0.024 0.000 2.933 229 T HA 0.418 4.768 4.350 0.000 0.000 0.305 229 T C -1.394 173.313 174.700 0.013 0.000 1.092 229 T CA -0.717 61.391 62.100 0.013 0.000 1.008 229 T CB 0.939 69.811 68.868 0.007 0.000 1.102 229 T HN 0.306 nan 8.240 nan 0.000 0.469 230 L N 4.430 125.658 121.223 0.008 0.000 2.305 230 L HA 0.481 4.821 4.340 0.000 0.000 0.281 230 L C 0.451 177.324 176.870 0.005 0.000 1.085 230 L CA 0.300 55.145 54.840 0.008 0.000 0.813 230 L CB 0.413 42.477 42.059 0.008 0.000 1.157 230 L HN 0.851 nan 8.230 nan 0.000 0.436 231 D N 2.602 123.005 120.400 0.005 0.000 4.465 231 D HA -0.231 4.409 4.640 0.000 0.000 0.244 231 D C 0.505 176.805 176.300 0.000 0.000 1.062 231 D CA 0.433 54.434 54.000 0.002 0.000 1.227 231 D CB -0.163 40.637 40.800 -0.000 0.000 0.829 231 D HN 0.709 nan 8.370 nan 0.000 0.402 232 I N 1.572 122.144 120.570 0.003 0.000 3.059 232 I HA -0.106 4.064 4.170 0.000 0.000 0.270 232 I C 1.610 177.726 176.117 -0.001 0.000 1.238 232 I CA 0.295 61.597 61.300 0.004 0.000 1.478 232 I CB 0.180 38.187 38.000 0.012 0.000 1.097 232 I HN 0.253 nan 8.210 nan 0.000 0.455 233 D N 0.712 121.111 120.400 -0.003 0.000 2.123 233 D HA -0.195 4.445 4.640 0.000 0.000 0.200 233 D C 2.017 178.311 176.300 -0.011 0.000 0.976 233 D CA 0.702 54.699 54.000 -0.005 0.000 0.831 233 D CB -0.081 40.717 40.800 -0.003 0.000 0.974 233 D HN 0.195 nan 8.370 nan 0.000 0.469 234 R N 1.634 122.127 120.500 -0.012 0.000 2.083 234 R HA -0.129 4.211 4.340 0.000 0.000 0.237 234 R C 2.187 178.471 176.300 -0.026 0.000 1.137 234 R CA 1.172 57.263 56.100 -0.016 0.000 0.951 234 R CB -0.934 29.358 30.300 -0.014 0.000 0.851 234 R HN 0.008 nan 8.270 nan 0.000 0.434 235 V N 0.951 120.848 119.914 -0.029 0.000 2.343 235 V HA -0.234 3.886 4.120 0.000 0.000 0.247 235 V C 2.476 178.535 176.094 -0.059 0.000 1.051 235 V CA 2.214 64.487 62.300 -0.046 0.000 1.036 235 V CB -0.674 31.124 31.823 -0.042 0.000 0.654 235 V HN 0.518 nan 8.190 nan 0.000 0.451 236 Q N 0.671 120.447 119.800 -0.040 0.000 2.364 236 Q HA -0.104 4.236 4.340 0.000 0.000 0.207 236 Q C 1.337 177.313 176.000 -0.040 0.000 0.970 236 Q CA 1.041 56.821 55.803 -0.039 0.000 0.888 236 Q CB 0.095 28.826 28.738 -0.013 0.000 0.951 236 Q HN 0.805 nan 8.270 nan 0.000 0.469 241 E N -0.196 119.980 120.200 -0.039 0.000 2.428 241 E HA -0.001 4.349 4.350 0.000 0.000 0.199 241 E C 0.655 177.229 176.600 -0.043 0.000 1.172 241 E CA 0.461 56.840 56.400 -0.036 0.000 0.941 241 E CB -0.490 29.192 29.700 -0.030 0.000 1.001 241 E HN 0.288 nan 8.360 nan 0.000 0.501 242 C N -1.649 117.618 119.300 -0.055 0.000 3.491 242 C HA 0.444 4.904 4.460 0.000 0.000 0.298 242 C C 1.641 176.591 174.990 -0.065 0.000 1.424 242 C CA 0.634 59.613 59.018 -0.065 0.000 1.772 242 C CB -0.361 27.327 27.740 -0.085 0.000 2.447 242 C HN 0.570 nan 8.230 nan 0.000 0.670 243 G N 1.536 110.302 108.800 -0.057 0.000 2.313 243 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 243 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 243 G C 0.015 174.886 174.900 -0.048 0.000 1.023 243 G CA 0.228 45.300 45.100 -0.047 0.000 0.626 243 G HN 0.534 nan 8.290 nan 0.000 0.503 244 I N 1.509 122.027 120.570 -0.088 0.000 2.428 244 I HA 0.498 4.668 4.170 0.000 0.000 0.289 244 I C 0.209 176.278 176.117 -0.080 0.000 1.019 244 I CA -0.250 60.982 61.300 -0.114 0.000 1.351 244 I CB 1.617 39.430 38.000 -0.312 0.000 1.412 244 I HN 0.148 nan 8.210 nan 0.000 0.513 245 E N 8.340 128.535 120.200 -0.008 0.000 2.267 245 E HA 0.382 4.732 4.350 0.000 0.000 0.248 245 E C -2.529 174.122 176.600 0.085 0.000 0.899 245 E CA -1.802 54.609 56.400 0.019 0.000 0.764 245 E CB 1.754 31.473 29.700 0.032 0.000 1.227 245 E HN 0.352 nan 8.360 nan 0.000 0.421 246 P HA 0.168 nan 4.420 nan 0.000 0.280 246 P C -0.818 176.548 177.300 0.110 0.000 1.272 246 P CA -0.700 62.492 63.100 0.155 0.000 0.819 246 P CB 1.058 32.820 31.700 0.102 0.000 1.122 247 K N 2.118 122.589 120.400 0.118 0.000 2.382 247 K HA 0.041 4.361 4.320 0.000 0.000 0.286 247 K C 1.694 178.316 176.600 0.036 0.000 1.062 247 K CA -0.370 55.953 56.287 0.059 0.000 1.000 247 K CB -0.151 32.367 32.500 0.031 0.000 0.954 247 K HN 0.307 nan 8.250 nan 0.000 0.470 248 I N 3.095 123.678 120.570 0.022 0.000 2.597 248 I HA -0.202 3.968 4.170 0.000 0.000 0.262 248 I C 0.465 176.583 176.117 0.002 0.000 1.194 248 I CA 1.192 62.499 61.300 0.011 0.000 1.437 248 I CB -1.257 36.747 38.000 0.006 0.000 1.096 248 I HN 0.520 nan 8.210 nan 0.000 0.451 249 L N 2.194 123.411 121.223 -0.011 0.000 2.265 249 L HA 0.483 4.823 4.340 0.000 0.000 0.288 249 L C -0.221 176.643 176.870 -0.011 0.000 1.058 249 L CA -0.357 54.467 54.840 -0.027 0.000 0.809 249 L CB 0.959 42.974 42.059 -0.074 0.000 1.179 249 L HN -0.059 nan 8.230 nan 0.000 0.429 250 I N 4.481 125.050 120.570 -0.001 0.000 2.396 250 I HA 0.241 4.411 4.170 0.000 0.000 0.292 250 I C 0.129 176.249 176.117 0.005 0.000 0.999 250 I CA -0.314 60.989 61.300 0.005 0.000 1.310 250 I CB 1.527 39.530 38.000 0.006 0.000 1.404 250 I HN 0.660 nan 8.210 nan 0.000 0.496 251 E N 4.180 124.386 120.200 0.009 0.000 2.216 251 E HA 0.582 4.933 4.350 0.000 0.000 0.279 251 E C 0.059 176.679 176.600 0.034 0.000 0.997 251 E CA -0.029 56.384 56.400 0.020 0.000 0.817 251 E CB 1.219 30.928 29.700 0.014 0.000 1.096 251 E HN 0.832 nan 8.360 nan 0.000 0.393 252 G N 3.825 112.660 108.800 0.057 0.000 2.352 252 G HA2 -0.124 3.836 3.960 0.000 0.000 0.324 252 G HA3 -0.124 3.836 3.960 0.000 0.000 0.324 252 G C -2.734 172.180 174.900 0.023 0.000 1.249 252 G CA -0.615 44.540 45.100 0.092 0.000 1.053 252 G HN 0.547 nan 8.290 nan 0.000 0.492 253 P HA 0.359 nan 4.420 nan 0.000 0.274 253 P C -2.295 174.872 177.300 -0.221 0.000 1.237 253 P CA -0.885 62.083 63.100 -0.220 0.000 0.793 253 P CB 1.110 32.785 31.700 -0.041 0.000 0.977 254 P HA 0.111 nan 4.420 nan 0.000 0.296 254 P C -0.027 177.220 177.300 -0.088 0.000 1.295 254 P CA -0.301 62.696 63.100 -0.172 0.000 0.754 254 P CB 0.553 32.137 31.700 -0.193 0.000 1.311 255 R N 0.528 120.999 120.500 -0.048 0.000 2.401 255 R HA 0.190 4.530 4.340 0.000 0.000 0.299 255 R C 0.189 176.487 176.300 -0.003 0.000 1.064 255 R CA 0.092 56.181 56.100 -0.019 0.000 1.000 255 R CB 0.158 30.454 30.300 -0.007 0.000 0.973 255 R HN 0.417 nan 8.270 nan 0.000 0.438 256 R N 2.085 122.589 120.500 0.006 0.000 2.854 256 R HA 0.087 4.427 4.340 0.000 0.000 0.271 256 R C 0.226 176.547 176.300 0.036 0.000 0.994 256 R CA -0.830 55.288 56.100 0.031 0.000 0.945 256 R CB 1.383 31.704 30.300 0.035 0.000 1.194 256 R HN 0.542 nan 8.270 nan 0.000 0.476 257 E N 0.367 120.598 120.200 0.052 0.000 2.107 257 E HA 0.000 4.350 4.350 0.000 0.000 0.191 257 E C -0.223 176.411 176.600 0.056 0.000 0.982 257 E CA 0.989 57.420 56.400 0.052 0.000 0.809 257 E CB 0.434 30.171 29.700 0.060 0.000 0.756 257 E HN 0.236 nan 8.360 nan 0.000 0.459 258 V N 3.901 123.856 119.914 0.069 0.000 2.266 258 V HA 0.275 4.395 4.120 0.000 0.000 0.271 258 V C -2.405 173.715 176.094 0.044 0.000 1.032 258 V CA -1.736 60.606 62.300 0.069 0.000 0.806 258 V CB 1.211 33.101 31.823 0.111 0.000 1.052 258 V HN 0.140 nan 8.190 nan 0.000 0.449 259 P HA 0.139 nan 4.420 nan 0.000 0.263 259 P C -0.302 176.973 177.300 -0.042 0.000 1.195 259 P CA 0.423 63.515 63.100 -0.012 0.000 0.762 259 P CB 0.846 32.540 31.700 -0.009 0.000 0.799 260 I N 0.146 120.667 120.570 -0.082 0.000 2.863 260 I HA 0.348 4.518 4.170 0.000 0.000 0.311 260 I C 1.450 177.437 176.117 -0.217 0.000 1.026 260 I CA -1.249 59.961 61.300 -0.150 0.000 1.077 260 I CB 1.070 38.942 38.000 -0.214 0.000 1.262 260 I HN 0.277 nan 8.210 nan 0.000 0.461 261 L N 0.352 121.354 121.223 -0.368 0.000 4.204 261 L HA -0.340 4.000 4.340 0.000 0.000 0.053 261 L C -0.165 176.628 176.870 -0.129 0.000 3.732 261 L CA 2.381 56.887 54.840 -0.557 0.000 1.248 261 L CB -1.338 40.312 42.059 -0.682 0.000 3.176 261 L HN 0.857 nan 8.230 nan 0.000 0.823 262 L N -3.388 117.787 121.223 -0.080 0.000 2.947 262 L HA 0.670 5.010 4.340 0.000 0.000 0.267 262 L C -1.006 175.872 176.870 0.013 0.000 1.004 262 L CA -0.734 54.121 54.840 0.025 0.000 0.937 262 L CB 1.912 44.042 42.059 0.118 0.000 1.496 262 L HN 0.292 nan 8.230 nan 0.000 0.409 263 R N 0.847 121.363 120.500 0.027 0.000 2.686 263 R HA 0.848 5.188 4.340 0.000 0.000 0.283 263 R C -1.431 174.894 176.300 0.041 0.000 0.978 263 R CA -0.713 55.402 56.100 0.025 0.000 0.897 263 R CB 2.339 32.643 30.300 0.006 0.000 1.192 263 R HN 0.883 nan 8.270 nan 0.000 0.457 264 Q N 0.288 120.111 119.800 0.039 0.000 2.534 264 Q HA 0.638 4.978 4.340 0.000 0.000 0.290 264 Q C -1.372 174.644 176.000 0.026 0.000 0.991 264 Q CA -1.007 54.819 55.803 0.039 0.000 0.783 264 Q CB 2.668 31.436 28.738 0.050 0.000 1.470 264 Q HN 0.433 nan 8.270 nan 0.000 0.406 265 T N 0.933 115.509 114.554 0.036 0.000 2.923 265 T HA 0.567 4.917 4.350 0.000 0.000 0.311 265 T C -0.944 173.805 174.700 0.081 0.000 1.183 265 T CA -0.433 61.699 62.100 0.053 0.000 1.020 265 T CB 1.812 70.729 68.868 0.082 0.000 1.165 265 T HN 0.783 nan 8.240 nan 0.000 0.482 266 S N 1.232 116.964 115.700 0.055 0.000 2.786 266 S HA 0.993 5.463 4.470 0.000 0.000 0.307 266 S C -1.138 173.600 174.600 0.229 0.000 1.121 266 S CA -0.900 57.294 58.200 -0.010 0.000 0.975 266 S CB 1.119 64.230 63.200 -0.149 0.000 1.220 266 S HN 0.914 nan 8.310 nan 0.000 0.550 267 F N -1.775 118.266 119.950 0.151 0.000 2.660 267 F HA 0.417 4.945 4.527 0.000 0.000 0.320 267 F C -0.771 175.201 175.800 0.287 0.000 1.099 267 F CA -1.350 56.763 58.000 0.188 0.000 1.061 267 F CB 0.725 39.782 39.000 0.096 0.000 1.300 267 F HN 0.715 nan 8.300 nan 0.000 0.479 268 K N 1.915 122.553 120.400 0.397 0.000 2.402 268 K HA 0.373 4.693 4.320 0.000 0.000 0.279 268 K C 0.326 176.931 176.600 0.009 0.000 1.082 268 K CA 0.737 57.018 56.287 -0.010 0.000 1.080 268 K CB 1.145 33.614 32.500 -0.051 0.000 0.899 268 K HN 0.977 nan 8.250 nan 0.000 0.469 269 A N 4.050 126.786 122.820 -0.140 0.000 1.935 269 A HA 0.094 4.414 4.320 0.000 0.000 0.214 269 A C 0.450 177.973 177.584 -0.102 0.000 1.178 269 A CA 0.523 52.551 52.037 -0.016 0.000 0.640 269 A CB 0.058 19.027 19.000 -0.053 0.000 0.825 269 A HN 0.739 nan 8.150 nan 0.000 0.447 270 L N -1.237 119.848 121.223 -0.229 0.000 2.787 270 L HA 0.433 4.773 4.340 0.000 0.000 0.260 270 L C -1.394 175.308 176.870 -0.280 0.000 0.921 270 L CA -0.391 54.309 54.840 -0.234 0.000 0.984 270 L CB 1.598 43.492 42.059 -0.276 0.000 1.519 270 L HN 0.151 nan 8.230 nan 0.000 0.452 271 E N 2.499 122.581 120.200 -0.197 0.000 2.257 271 E HA 0.389 4.739 4.350 0.000 0.000 0.278 271 E C -0.883 175.619 176.600 -0.164 0.000 1.049 271 E CA 0.091 56.404 56.400 -0.146 0.000 0.876 271 E CB 0.800 30.465 29.700 -0.057 0.000 1.035 271 E HN 0.531 nan 8.360 nan 0.000 0.419 272 E N 2.188 122.276 120.200 -0.187 0.000 2.212 272 E HA 0.322 4.672 4.350 0.000 0.000 0.270 272 E C -1.056 175.519 176.600 -0.041 0.000 0.956 272 E CA -0.593 55.677 56.400 -0.217 0.000 0.825 272 E CB 1.468 30.875 29.700 -0.488 0.000 1.167 272 E HN 0.331 nan 8.360 nan 0.000 0.400 273 T N 2.313 116.853 114.554 -0.023 0.000 2.806 273 T HA 0.460 4.810 4.350 0.000 0.000 0.290 273 T C -0.981 173.777 174.700 0.096 0.000 0.966 273 T CA -0.459 61.661 62.100 0.033 0.000 1.060 273 T CB 0.548 69.416 68.868 0.000 0.000 0.927 273 T HN 0.236 nan 8.240 nan 0.000 0.485 274 V N 6.085 126.007 119.914 0.013 0.000 2.448 274 V HA 0.528 4.648 4.120 0.000 0.000 0.295 274 V C -0.260 175.590 176.094 -0.406 0.000 1.025 274 V CA -0.797 61.449 62.300 -0.091 0.000 0.859 274 V CB 1.460 33.201 31.823 -0.136 0.000 0.988 274 V HN 0.700 nan 8.190 nan 0.000 0.431 275 L N 4.275 125.242 121.223 -0.426 0.000 2.333 275 L HA 0.714 5.054 4.340 0.000 0.000 0.269 275 L C -1.178 175.274 176.870 -0.696 0.000 1.010 275 L CA -0.511 54.042 54.840 -0.477 0.000 0.818 275 L CB 1.982 43.945 42.059 -0.161 0.000 1.306 275 L HN 0.424 nan 8.230 nan 0.000 0.430 276 F N 0.365 120.285 119.950 -0.051 0.000 2.520 276 F HA 0.637 5.164 4.527 0.000 0.000 0.322 276 F C 0.563 176.343 175.800 -0.034 0.000 1.103 276 F CA -0.848 57.115 58.000 -0.061 0.000 0.926 276 F CB 1.681 40.635 39.000 -0.076 0.000 1.154 276 F HN 0.441 nan 8.300 nan 0.000 0.453 277 A N 1.283 124.189 122.820 0.143 0.000 2.483 277 A HA 0.456 4.776 4.320 0.000 0.000 0.238 277 A C 1.217 178.847 177.584 0.076 0.000 1.070 277 A CA 0.498 52.582 52.037 0.078 0.000 0.770 277 A CB -0.629 18.401 19.000 0.050 0.000 1.008 277 A HN 1.780 nan 8.150 nan 0.000 0.497 278 G N 0.280 109.110 108.800 0.050 0.000 2.155 278 G HA2 -0.177 3.783 3.960 0.000 0.000 0.257 278 G HA3 -0.177 3.783 3.960 0.000 0.000 0.257 278 G C -0.010 174.915 174.900 0.043 0.000 0.983 278 G CA 0.861 45.984 45.100 0.038 0.000 0.676 278 G HN 1.883 nan 8.290 nan 0.000 0.528 279 Q N -2.145 117.693 119.800 0.063 0.000 2.435 279 Q HA 0.709 5.049 4.340 0.000 0.000 0.282 279 Q C 0.567 176.606 176.000 0.065 0.000 1.020 279 Q CA -0.920 54.921 55.803 0.064 0.000 0.820 279 Q CB 0.989 29.773 28.738 0.077 0.000 1.436 279 Q HN 0.052 nan 8.270 nan 0.000 0.395 280 K N 0.229 120.659 120.400 0.049 0.000 2.044 280 K HA -0.031 4.289 4.320 0.000 0.000 0.204 280 K C 0.421 177.049 176.600 0.047 0.000 1.049 280 K CA 0.903 57.213 56.287 0.038 0.000 0.945 280 K CB 0.201 32.716 32.500 0.025 0.000 0.724 280 K HN 0.519 nan 8.250 nan 0.000 0.440 281 Q N 0.704 120.541 119.800 0.062 0.000 2.288 281 Q HA 0.211 4.551 4.340 0.000 0.000 0.258 281 Q C -0.256 175.826 176.000 0.137 0.000 0.957 281 Q CA 0.001 55.848 55.803 0.073 0.000 0.919 281 Q CB 1.391 30.165 28.738 0.059 0.000 1.185 281 Q HN 0.265 nan 8.270 nan 0.000 0.408 282 G N 1.453 110.306 108.800 0.087 0.000 3.122 282 G HA2 0.665 4.625 3.960 0.000 0.000 0.180 282 G HA3 0.665 4.625 3.960 0.000 0.000 0.180 282 G C -0.841 174.108 174.900 0.083 0.000 1.279 282 G CA 0.053 45.185 45.100 0.052 0.000 0.987 282 G HN 0.652 nan 8.290 nan 0.000 0.589 283 T N -2.132 112.424 114.554 0.003 0.000 2.647 283 T HA 0.503 4.853 4.350 0.000 0.000 0.295 283 T C -1.227 173.558 174.700 0.142 0.000 1.126 283 T CA -0.506 61.662 62.100 0.113 0.000 1.040 283 T CB 1.063 70.039 68.868 0.181 0.000 1.472 283 T HN 0.870 nan 8.240 nan 0.000 0.500 284 H N -0.084 119.004 119.070 0.030 0.000 2.630 284 H HA 0.810 5.366 4.556 0.000 0.000 0.343 284 H C -0.963 174.437 175.328 0.120 0.000 1.232 284 H CA -0.636 55.438 56.048 0.043 0.000 1.294 284 H CB 1.313 31.087 29.762 0.020 0.000 1.746 284 H HN 0.628 nan 8.280 nan 0.000 0.593 285 T N -0.288 114.223 114.554 -0.071 0.000 3.709 285 T HA 0.526 4.876 4.350 0.000 0.000 0.378 285 T C -1.350 173.298 174.700 -0.087 0.000 1.352 285 T CA -0.077 61.986 62.100 -0.063 0.000 1.144 285 T CB 0.281 69.264 68.868 0.192 0.000 1.289 285 T HN 1.055 nan 8.240 nan 0.000 0.476 286 A N 4.398 127.147 122.820 -0.119 0.000 2.354 286 A HA 0.780 5.100 4.320 0.000 0.000 0.269 286 A C 0.141 177.493 177.584 -0.386 0.000 1.109 286 A CA -0.446 51.389 52.037 -0.336 0.000 0.800 286 A CB 0.446 19.118 19.000 -0.547 0.000 1.045 286 A HN 0.780 nan 8.150 nan 0.000 0.489 287 R N 1.665 121.858 120.500 -0.511 0.000 2.337 287 R HA 0.404 4.744 4.340 0.000 0.000 0.319 287 R C -1.647 174.412 176.300 -0.402 0.000 0.954 287 R CA -0.110 55.778 56.100 -0.353 0.000 0.840 287 R CB 1.037 31.091 30.300 -0.411 0.000 1.164 287 R HN 0.639 nan 8.270 nan 0.000 0.472 288 F N 0.415 120.332 119.950 -0.056 0.000 2.379 288 F HA 0.457 4.984 4.527 0.000 0.000 0.332 288 F C 1.380 177.024 175.800 -0.260 0.000 1.096 288 F CA -0.204 57.707 58.000 -0.147 0.000 1.105 288 F CB 1.421 40.363 39.000 -0.097 0.000 1.189 288 F HN 0.456 nan 8.300 nan 0.000 0.515 289 G N 0.981 109.443 108.800 -0.563 0.000 2.441 289 G HA2 0.557 4.517 3.960 0.000 0.000 0.334 289 G HA3 0.557 4.517 3.960 0.000 0.000 0.334 289 G C -1.736 172.533 174.900 -1.053 0.000 1.161 289 G CA -0.465 44.056 45.100 -0.965 0.000 0.935 289 G HN 0.604 nan 8.290 nan 0.000 0.488 290 E N -0.468 119.432 120.200 -0.499 0.000 2.317 290 E HA 0.568 4.919 4.350 0.000 0.000 0.270 290 E C -1.764 174.866 176.600 0.050 0.000 0.885 290 E CA -0.751 55.477 56.400 -0.286 0.000 0.760 290 E CB 2.548 31.863 29.700 -0.642 0.000 1.227 290 E HN 0.306 nan 8.360 nan 0.000 0.434 291 I N 2.386 123.026 120.570 0.117 0.000 2.730 291 I HA 0.404 4.574 4.170 0.000 0.000 0.298 291 I C -1.460 174.691 176.117 0.058 0.000 1.089 291 I CA -0.369 61.004 61.300 0.122 0.000 1.041 291 I CB 1.836 39.937 38.000 0.169 0.000 1.235 291 I HN 0.704 nan 8.210 nan 0.000 0.423 292 E N 5.070 125.300 120.200 0.049 0.000 2.449 292 E HA 0.506 4.856 4.350 0.000 0.000 0.278 292 E C -1.816 174.812 176.600 0.047 0.000 0.992 292 E CA -0.901 55.533 56.400 0.057 0.000 0.807 292 E CB 1.791 31.546 29.700 0.091 0.000 1.350 292 E HN 0.537 nan 8.360 nan 0.000 0.462 293 Q N 1.569 121.396 119.800 0.045 0.000 2.483 293 Q HA 0.286 4.626 4.340 0.000 0.000 0.245 293 Q C -1.382 174.637 176.000 0.032 0.000 0.902 293 Q CA -0.488 55.334 55.803 0.031 0.000 0.767 293 Q CB 1.303 30.052 28.738 0.020 0.000 1.341 293 Q HN 0.498 nan 8.270 nan 0.000 0.453 294 R N 1.435 121.955 120.500 0.034 0.000 2.390 294 R HA 0.489 4.829 4.340 0.000 0.000 0.291 294 R C 0.521 176.835 176.300 0.023 0.000 1.070 294 R CA 0.184 56.307 56.100 0.038 0.000 1.014 294 R CB 1.101 31.416 30.300 0.025 0.000 1.007 294 R HN 0.631 nan 8.270 nan 0.000 0.466 295 G N 1.176 109.986 108.800 0.017 0.000 3.134 295 G HA2 0.327 4.287 3.960 0.000 0.000 0.158 295 G HA3 0.327 4.287 3.960 0.000 0.000 0.158 295 G C -0.845 174.033 174.900 -0.036 0.000 1.334 295 G CA -0.410 44.677 45.100 -0.022 0.000 1.001 295 G HN 0.390 nan 8.290 nan 0.000 0.600 296 V N 0.239 120.098 119.914 -0.090 0.000 2.612 296 V HA 0.690 4.810 4.120 0.000 0.000 0.301 296 V C 0.635 176.615 176.094 -0.189 0.000 1.046 296 V CA -0.380 61.836 62.300 -0.139 0.000 0.946 296 V CB 1.124 32.832 31.823 -0.191 0.000 1.003 296 V HN 1.043 nan 8.190 nan 0.000 0.459 297 A N 6.527 129.197 122.820 -0.250 0.000 2.445 297 A HA 0.545 4.865 4.320 0.000 0.000 0.242 297 A C -0.376 177.183 177.584 -0.041 0.000 1.075 297 A CA -0.031 51.768 52.037 -0.396 0.000 0.777 297 A CB -0.030 18.255 19.000 -1.191 0.000 1.013 297 A HN 0.857 nan 8.150 nan 0.000 0.493 298 L N 1.118 122.362 121.223 0.035 0.000 2.322 298 L HA 0.445 4.785 4.340 0.000 0.000 0.269 298 L C 0.471 177.853 176.870 0.853 0.000 1.012 298 L CA -0.694 54.333 54.840 0.311 0.000 0.815 298 L CB 2.128 44.268 42.059 0.135 0.000 1.295 298 L HN 0.717 nan 8.230 nan 0.000 0.438 299 T N 1.474 116.305 114.554 0.461 0.000 2.913 299 T HA 0.160 4.510 4.350 0.000 0.000 0.287 299 T C -1.798 173.054 174.700 0.253 0.000 1.008 299 T CA -1.079 61.241 62.100 0.367 0.000 1.067 299 T CB 1.627 70.240 68.868 -0.425 0.000 0.996 299 T HN 0.385 nan 8.240 nan 0.000 0.513 300 P HA -0.148 nan 4.420 nan 0.000 0.217 300 P C 1.497 178.732 177.300 -0.109 0.000 1.148 300 P CA 1.085 63.934 63.100 -0.419 0.000 0.834 300 P CB 0.224 31.596 31.700 -0.546 0.000 0.783 301 K N -0.519 119.827 120.400 -0.090 0.000 2.002 301 K HA -0.103 4.217 4.320 0.000 0.000 0.209 301 K C 2.225 178.818 176.600 -0.013 0.000 1.048 301 K CA 1.894 58.136 56.287 -0.076 0.000 0.930 301 K CB -1.090 31.333 32.500 -0.129 0.000 0.714 301 K HN 0.061 nan 8.250 nan 0.000 0.438 302 G N 1.442 110.259 108.800 0.028 0.000 2.459 302 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 302 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 302 G C 1.601 176.697 174.900 0.327 0.000 1.183 302 G CA 0.367 45.566 45.100 0.165 0.000 0.776 302 G HN 0.188 nan 8.290 nan 0.000 0.552 303 R N 0.318 120.995 120.500 0.296 0.000 2.113 303 R HA -0.144 4.196 4.340 0.000 0.000 0.244 303 R C 2.650 179.129 176.300 0.299 0.000 1.142 303 R CA 1.914 58.201 56.100 0.312 0.000 0.953 303 R CB -0.967 29.570 30.300 0.396 0.000 0.860 303 R HN 0.625 nan 8.270 nan 0.000 0.438 304 Q N 0.081 119.997 119.800 0.192 0.000 2.181 304 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 304 Q C 1.968 178.043 176.000 0.126 0.000 0.980 304 Q CA 1.399 57.280 55.803 0.131 0.000 0.862 304 Q CB -0.112 28.656 28.738 0.051 0.000 0.905 304 Q HN 0.158 nan 8.270 nan 0.000 0.429 305 L N -0.231 121.085 121.223 0.155 0.000 2.156 305 L HA -0.109 4.231 4.340 0.000 0.000 0.208 305 L C 1.907 178.878 176.870 0.167 0.000 1.095 305 L CA 1.637 56.551 54.840 0.123 0.000 0.770 305 L CB -0.783 41.316 42.059 0.067 0.000 0.914 305 L HN 0.333 nan 8.230 nan 0.000 0.439 306 Y N 0.577 120.987 120.300 0.184 0.000 2.092 306 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 306 Y C 2.180 178.143 175.900 0.105 0.000 1.126 306 Y CA 2.109 60.268 58.100 0.099 0.000 1.111 306 Y CB -0.453 38.073 38.460 0.111 0.000 0.987 306 Y HN 0.299 nan 8.280 nan 0.000 0.489 307 D N 0.413 120.979 120.400 0.278 0.000 2.133 307 D HA -0.234 4.406 4.640 0.000 0.000 0.192 307 D C 1.780 178.099 176.300 0.031 0.000 1.001 307 D CA 2.039 56.144 54.000 0.175 0.000 0.844 307 D CB -0.380 40.545 40.800 0.208 0.000 0.944 307 D HN 0.477 nan 8.370 nan 0.000 0.447 308 D N -0.100 120.307 120.400 0.012 0.000 2.084 308 D HA -0.067 4.573 4.640 0.000 0.000 0.196 308 D C 2.447 178.701 176.300 -0.077 0.000 0.985 308 D CA 0.374 54.361 54.000 -0.022 0.000 0.826 308 D CB -0.389 40.400 40.800 -0.019 0.000 0.978 308 D HN 0.204 nan 8.370 nan 0.000 0.456 309 L N 0.884 122.001 121.223 -0.178 0.000 1.997 309 L HA -0.214 4.126 4.340 0.000 0.000 0.216 309 L C 2.755 179.563 176.870 -0.102 0.000 1.074 309 L CA 0.876 55.553 54.840 -0.273 0.000 0.763 309 L CB -0.502 41.095 42.059 -0.769 0.000 0.890 309 L HN 0.078 nan 8.230 nan 0.000 0.434 310 L N -0.458 120.732 121.223 -0.055 0.000 1.997 310 L HA -0.246 4.094 4.340 0.000 0.000 0.216 310 L C 1.875 178.764 176.870 0.031 0.000 1.074 310 L CA 1.249 56.117 54.840 0.047 0.000 0.763 310 L CB -0.138 41.861 42.059 -0.101 0.000 0.890 310 L HN 0.281 nan 8.230 nan 0.000 0.434 326 L N 1.483 122.539 121.223 -0.279 0.000 2.265 326 L HA -0.040 4.300 4.340 0.000 0.000 0.215 326 L C 1.724 178.487 176.870 -0.178 0.000 1.117 326 L CA 2.495 57.150 54.840 -0.308 0.000 0.782 326 L CB -0.577 41.265 42.059 -0.361 0.000 0.914 326 L HN 0.529 nan 8.230 nan 0.000 0.441 327 Q N 0.066 119.796 119.800 -0.117 0.000 2.137 327 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 327 Q C 1.943 177.941 176.000 -0.004 0.000 0.960 327 Q CA 1.451 57.226 55.803 -0.047 0.000 0.847 327 Q CB 0.171 28.896 28.738 -0.022 0.000 0.915 327 Q HN 0.378 nan 8.270 nan 0.000 0.448 328 E N -0.760 119.417 120.200 -0.039 0.000 2.031 328 E HA -0.127 4.223 4.350 0.000 0.000 0.193 328 E C 1.886 178.470 176.600 -0.026 0.000 0.994 328 E CA 1.923 58.309 56.400 -0.025 0.000 0.800 328 E CB -0.414 29.274 29.700 -0.021 0.000 0.752 328 E HN 0.365 nan 8.360 nan 0.000 0.447 329 T N 0.268 114.765 114.554 -0.095 0.000 2.622 329 T HA -0.170 4.180 4.350 0.000 0.000 0.266 329 T C 1.185 175.921 174.700 0.059 0.000 1.047 329 T CA 1.313 63.385 62.100 -0.047 0.000 1.159 329 T CB -0.545 68.272 68.868 -0.084 0.000 0.863 329 T HN 0.091 nan 8.240 nan 0.000 0.422 330 F N 2.002 121.897 119.950 -0.091 0.000 2.753 330 F HA 0.084 4.611 4.527 0.000 0.000 0.299 330 F C 2.058 177.882 175.800 0.040 0.000 1.265 330 F CA -0.020 57.969 58.000 -0.018 0.000 1.453 330 F CB -0.683 38.284 39.000 -0.055 0.000 1.118 330 F HN 0.072 nan 8.300 nan 0.000 0.579 331 R N -1.250 119.328 120.500 0.130 0.000 2.193 331 R HA -0.049 4.291 4.340 0.000 0.000 0.213 331 R C 1.985 178.329 176.300 0.073 0.000 1.055 331 R CA 1.317 57.475 56.100 0.098 0.000 0.995 331 R CB -0.615 29.720 30.300 0.058 0.000 0.893 331 R HN 0.169 nan 8.270 nan 0.000 0.459 332 T N 0.871 115.443 114.554 0.031 0.000 2.788 332 T HA -0.133 4.217 4.350 0.000 0.000 0.268 332 T C 0.359 175.058 174.700 -0.001 0.000 1.044 332 T CA 0.832 62.922 62.100 -0.015 0.000 1.139 332 T CB -0.193 68.631 68.868 -0.073 0.000 0.867 332 T HN 0.026 nan 8.240 nan 0.000 0.454 333 F N 3.513 123.401 119.950 -0.104 0.000 2.502 333 F HA 0.283 4.810 4.527 0.000 0.000 0.371 333 F C -2.238 173.564 175.800 0.003 0.000 1.083 333 F CA -3.281 54.677 58.000 -0.069 0.000 1.174 333 F CB 0.337 39.291 39.000 -0.077 0.000 1.096 333 F HN -0.066 nan 8.300 nan 0.000 0.545 334 P HA -0.123 nan 4.420 nan 0.000 0.255 334 P C -0.295 177.147 177.300 0.236 0.000 1.161 334 P CA 0.606 63.740 63.100 0.056 0.000 0.768 334 P CB 0.320 31.968 31.700 -0.087 0.000 0.746 335 D N 1.731 122.245 120.400 0.189 0.000 2.706 335 D HA 0.103 4.744 4.640 0.000 0.000 0.236 335 D C -0.533 175.861 176.300 0.156 0.000 1.231 335 D CA 0.289 54.402 54.000 0.188 0.000 0.828 335 D CB 0.017 40.905 40.800 0.148 0.000 1.015 335 D HN 0.130 nan 8.370 nan 0.000 0.484 336 S N -0.563 115.237 115.700 0.167 0.000 2.614 336 S HA 0.173 4.643 4.470 0.000 0.000 0.275 336 S C 0.983 175.709 174.600 0.210 0.000 1.161 336 S CA -0.588 57.715 58.200 0.173 0.000 0.969 336 S CB 1.461 64.763 63.200 0.170 0.000 1.059 336 S HN 0.055 nan 8.310 nan 0.000 0.482 337 E N 2.381 122.727 120.200 0.243 0.000 2.108 337 E HA -0.214 4.136 4.350 0.000 0.000 0.203 337 E C 1.171 177.897 176.600 0.210 0.000 1.022 337 E CA 1.890 58.492 56.400 0.336 0.000 0.823 337 E CB -0.239 29.681 29.700 0.366 0.000 0.744 337 E HN 0.748 nan 8.360 nan 0.000 0.456 338 F N 1.644 121.610 119.950 0.027 0.000 2.000 338 F HA -0.186 4.341 4.527 0.000 0.000 0.296 338 F C 1.013 176.776 175.800 -0.061 0.000 1.159 338 F CA 1.144 59.116 58.000 -0.046 0.000 1.183 338 F CB -0.631 38.354 39.000 -0.025 0.000 0.959 338 F HN -0.170 nan 8.300 nan 0.000 0.490 342 Q N 0.927 120.480 119.800 -0.412 0.000 1.967 342 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 342 Q C 1.004 176.837 176.000 -0.278 0.000 0.985 342 Q CA 1.735 57.305 55.803 -0.388 0.000 0.839 342 Q CB 0.036 28.461 28.738 -0.522 0.000 0.906 342 Q HN 0.240 nan 8.270 nan 0.000 0.423 343 Q N -0.200 119.446 119.800 -0.257 0.000 2.515 343 Q HA -0.024 4.316 4.340 0.000 0.000 0.215 343 Q C 0.607 176.478 176.000 -0.214 0.000 0.983 343 Q CA 1.039 56.711 55.803 -0.219 0.000 0.905 343 Q CB -0.409 28.193 28.738 -0.226 0.000 0.961 343 Q HN 0.660 nan 8.270 nan 0.000 0.503 344 G N 1.313 109.981 108.800 -0.219 0.000 2.367 344 G HA2 -0.248 3.712 3.960 0.000 0.000 0.295 344 G HA3 -0.248 3.712 3.960 0.000 0.000 0.295 344 G C 0.408 175.159 174.900 -0.248 0.000 1.019 344 G CA 0.445 45.403 45.100 -0.237 0.000 1.224 344 G HN 0.397 nan 8.290 nan 0.000 0.510 345 L N -0.920 120.195 121.223 -0.180 0.000 2.467 345 L HA 0.525 4.865 4.340 0.000 0.000 0.213 345 L C 1.642 178.473 176.870 -0.065 0.000 1.053 345 L CA 0.955 55.715 54.840 -0.135 0.000 0.847 345 L CB -0.007 41.949 42.059 -0.171 0.000 1.075 345 L HN 0.594 nan 8.230 nan 0.000 0.479 346 A N -0.936 121.885 122.820 0.003 0.000 2.354 346 A HA 0.589 4.909 4.320 0.000 0.000 0.321 346 A C -1.970 175.627 177.584 0.022 0.000 1.125 346 A CA -0.389 51.669 52.037 0.035 0.000 0.799 346 A CB 0.514 19.561 19.000 0.078 0.000 1.293 346 A HN 0.125 nan 8.150 nan 0.000 0.452 347 W N 0.425 121.736 121.300 0.019 0.000 2.438 347 W HA 0.669 5.329 4.660 0.000 0.000 0.324 347 W C -0.714 175.782 176.519 -0.037 0.000 1.119 347 W CA -0.026 57.388 57.345 0.115 0.000 1.221 347 W CB 0.604 30.106 29.460 0.070 0.000 1.253 347 W HN 0.470 nan 8.180 nan 0.000 0.555 385 Y N 2.377 122.547 120.300 -0.216 0.000 2.717 385 Y HA 0.282 4.832 4.550 0.000 0.000 0.330 385 Y C 1.195 177.059 175.900 -0.060 0.000 1.217 385 Y CA -0.163 57.813 58.100 -0.206 0.000 1.506 385 Y CB 0.650 38.989 38.460 -0.203 0.000 1.268 385 Y HN 0.760 nan 8.280 nan 0.000 0.561 386 E N 3.168 123.239 120.200 -0.214 0.000 2.526 386 E HA 0.084 4.434 4.350 0.000 0.000 0.208 386 E C -0.358 175.840 176.600 -0.670 0.000 0.997 386 E CA 0.242 56.452 56.400 -0.317 0.000 0.961 386 E CB 0.549 30.174 29.700 -0.123 0.000 1.030 386 E HN 0.733 nan 8.360 nan 0.000 0.483 387 D N -0.392 119.315 120.400 -1.156 0.000 2.636 387 D HA 0.405 5.045 4.640 0.000 0.000 0.236 387 D C -0.227 175.325 176.300 -1.246 0.000 1.176 387 D CA -0.441 52.918 54.000 -1.067 0.000 1.081 387 D CB 0.632 41.101 40.800 -0.552 0.000 1.213 387 D HN -0.187 nan 8.370 nan 0.000 0.633 388 F N 0.027 119.912 119.950 -0.108 0.000 2.551 388 F HA 0.362 4.889 4.527 0.000 0.000 0.316 388 F C 0.399 176.370 175.800 0.285 0.000 1.089 388 F CA -1.064 56.930 58.000 -0.010 0.000 0.915 388 F CB 1.081 39.870 39.000 -0.352 0.000 1.186 388 F HN -0.031 nan 8.300 nan 0.000 0.456 389 L N 4.109 125.552 121.223 0.367 0.000 2.654 389 L HA -0.054 4.286 4.340 0.000 0.000 0.309 389 L C -1.925 175.153 176.870 0.346 0.000 1.267 389 L CA -1.001 53.996 54.840 0.262 0.000 0.866 389 L CB -0.125 42.023 42.059 0.149 0.000 1.108 389 L HN 0.341 nan 8.230 nan 0.000 0.516 390 P HA 0.010 nan 4.420 nan 0.000 0.279 390 P C -0.328 177.121 177.300 0.248 0.000 1.239 390 P CA -0.363 62.902 63.100 0.275 0.000 0.789 390 P CB 1.516 33.339 31.700 0.206 0.000 0.933 391 V N 3.031 123.086 119.914 0.235 0.000 2.529 391 V HA -0.044 4.076 4.120 0.000 0.000 0.249 391 V C 0.849 177.030 176.094 0.144 0.000 1.021 391 V CA 0.720 63.121 62.300 0.169 0.000 1.203 391 V CB -1.334 30.571 31.823 0.136 0.000 1.136 391 V HN 0.746 nan 8.190 nan 0.000 0.474 415 R N 2.134 122.443 120.500 -0.318 0.000 2.200 415 R HA -0.052 4.288 4.340 0.000 0.000 0.234 415 R C 1.842 177.867 176.300 -0.458 0.000 1.127 415 R CA 1.988 57.514 56.100 -0.957 0.000 0.989 415 R CB -0.453 29.427 30.300 -0.699 0.000 0.869 415 R HN 0.840 nan 8.270 nan 0.000 0.459 416 E N -0.499 119.580 120.200 -0.201 0.000 2.033 416 E HA -0.094 4.256 4.350 0.000 0.000 0.189 416 E C 1.821 178.392 176.600 -0.048 0.000 0.979 416 E CA 0.938 57.278 56.400 -0.100 0.000 0.802 416 E CB -0.162 29.506 29.700 -0.053 0.000 0.763 416 E HN 0.290 nan 8.360 nan 0.000 0.449 417 A N 0.873 123.695 122.820 0.004 0.000 1.917 417 A HA -0.205 4.115 4.320 0.000 0.000 0.219 417 A C 2.030 179.648 177.584 0.057 0.000 1.182 417 A CA 1.535 53.608 52.037 0.059 0.000 0.633 417 A CB -1.035 18.051 19.000 0.142 0.000 0.819 417 A HN 0.530 nan 8.150 nan 0.000 0.448 418 F N 0.678 120.543 119.950 -0.141 0.000 2.010 418 F HA -0.212 4.315 4.527 0.000 0.000 0.296 418 F C 2.254 177.989 175.800 -0.107 0.000 1.146 418 F CA 2.442 60.317 58.000 -0.208 0.000 1.181 418 F CB -0.636 38.205 39.000 -0.265 0.000 0.965 418 F HN 0.362 nan 8.300 nan 0.000 0.480 419 E N -0.433 119.759 120.200 -0.013 0.000 2.171 419 E HA -0.352 3.998 4.350 0.000 0.000 0.197 419 E C 2.187 178.721 176.600 -0.111 0.000 0.997 419 E CA 1.511 57.866 56.400 -0.075 0.000 0.810 419 E CB -0.330 29.358 29.700 -0.020 0.000 0.738 419 E HN 0.614 nan 8.360 nan 0.000 0.467 420 Q N 0.045 119.796 119.800 -0.083 0.000 2.124 420 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 420 Q C 1.965 177.914 176.000 -0.085 0.000 0.977 420 Q CA 1.422 57.188 55.803 -0.062 0.000 0.850 420 Q CB -0.031 28.688 28.738 -0.032 0.000 0.901 420 Q HN 0.265 nan 8.270 nan 0.000 0.429 421 A N 0.927 123.665 122.820 -0.136 0.000 1.843 421 A HA -0.100 4.220 4.320 0.000 0.000 0.213 421 A C 2.031 179.498 177.584 -0.195 0.000 1.202 421 A CA 0.831 52.777 52.037 -0.151 0.000 0.607 421 A CB -0.947 17.950 19.000 -0.171 0.000 0.847 421 A HN 0.513 nan 8.150 nan 0.000 0.445 422 L N -1.004 120.008 121.223 -0.352 0.000 2.010 422 L HA -0.230 4.110 4.340 0.000 0.000 0.219 422 L C 1.666 178.478 176.870 -0.098 0.000 1.077 422 L CA 2.183 56.856 54.840 -0.277 0.000 0.773 422 L CB -0.394 41.460 42.059 -0.341 0.000 0.892 422 L HN 0.739 nan 8.230 nan 0.000 0.436 423 G N -1.959 106.791 108.800 -0.083 0.000 2.143 423 G HA2 -0.212 3.748 3.960 0.000 0.000 0.175 423 G HA3 -0.212 3.748 3.960 0.000 0.000 0.175 423 G C -0.039 174.853 174.900 -0.014 0.000 1.004 423 G CA 0.062 45.140 45.100 -0.038 0.000 0.671 423 G HN 0.883 nan 8.290 nan 0.000 0.512 424 C N -3.467 115.821 119.300 -0.020 0.000 3.132 424 C HA 0.785 5.245 4.460 0.000 0.000 0.336 424 C C -3.102 171.885 174.990 -0.005 0.000 1.387 424 C CA -0.565 58.452 59.018 -0.002 0.000 1.202 424 C CB 1.013 28.770 27.740 0.029 0.000 1.451 424 C HN 0.271 nan 8.230 nan 0.000 0.433 425 P HA 0.517 nan 4.420 nan 0.000 0.292 425 P C -0.507 176.797 177.300 0.007 0.000 1.300 425 P CA -0.462 62.636 63.100 -0.003 0.000 0.900 425 P CB 1.352 33.041 31.700 -0.018 0.000 1.139 426 V N 1.005 120.927 119.914 0.013 0.000 2.488 426 V HA 0.279 4.399 4.120 0.000 0.000 0.277 426 V C 0.176 176.250 176.094 -0.034 0.000 1.046 426 V CA -0.433 61.866 62.300 -0.001 0.000 0.986 426 V CB -0.613 31.223 31.823 0.021 0.000 0.989 426 V HN 0.283 nan 8.190 nan 0.000 0.475 427 L N 3.125 124.317 121.223 -0.051 0.000 2.479 427 L HA 0.270 4.610 4.340 0.000 0.000 0.270 427 L C 0.663 177.480 176.870 -0.088 0.000 1.236 427 L CA 0.152 54.948 54.840 -0.073 0.000 0.823 427 L CB 0.109 42.111 42.059 -0.094 0.000 1.098 427 L HN 0.737 nan 8.230 nan 0.000 0.500 428 D N 0.279 120.627 120.400 -0.088 0.000 2.280 428 D HA 0.087 4.727 4.640 0.000 0.000 0.236 428 D C 0.865 177.061 176.300 -0.173 0.000 1.082 428 D CA -0.365 53.589 54.000 -0.076 0.000 0.834 428 D CB 1.391 42.200 40.800 0.015 0.000 1.100 428 D HN 0.623 nan 8.370 nan 0.000 0.486 429 E N 2.748 122.789 120.200 -0.265 0.000 2.065 429 E HA -0.279 4.071 4.350 0.000 0.000 0.201 429 E C 1.526 177.839 176.600 -0.478 0.000 1.016 429 E CA 1.402 57.525 56.400 -0.463 0.000 0.818 429 E CB -0.458 28.972 29.700 -0.450 0.000 0.749 429 E HN 0.420 nan 8.360 nan 0.000 0.453 430 F N 1.764 121.658 119.950 -0.093 0.000 2.095 430 F HA -0.194 4.333 4.527 0.000 0.000 0.298 430 F C 2.722 178.331 175.800 -0.319 0.000 1.104 430 F CA 1.762 59.685 58.000 -0.128 0.000 1.232 430 F CB -0.789 38.257 39.000 0.076 0.000 0.987 430 F HN 0.003 nan 8.300 nan 0.000 0.475 431 Q N 0.160 119.952 119.800 -0.013 0.000 2.045 431 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 431 Q C 2.393 178.276 176.000 -0.195 0.000 0.991 431 Q CA 1.836 57.594 55.803 -0.075 0.000 0.851 431 Q CB -0.593 28.118 28.738 -0.045 0.000 0.911 431 Q HN 0.445 nan 8.270 nan 0.000 0.418 432 L N -0.679 120.369 121.223 -0.291 0.000 2.042 432 L HA -0.227 4.113 4.340 0.000 0.000 0.210 432 L C 2.162 178.808 176.870 -0.373 0.000 1.076 432 L CA 1.191 55.821 54.840 -0.351 0.000 0.749 432 L CB -0.508 41.264 42.059 -0.478 0.000 0.893 432 L HN 0.276 nan 8.230 nan 0.000 0.432 433 Y N -0.514 119.525 120.300 -0.435 0.000 2.439 433 Y HA -0.163 4.387 4.550 0.000 0.000 0.292 433 Y C 2.672 178.201 175.900 -0.617 0.000 1.130 433 Y CA 0.737 58.485 58.100 -0.586 0.000 1.254 433 Y CB -0.405 37.467 38.460 -0.980 0.000 1.000 433 Y HN 0.262 nan 8.280 nan 0.000 0.554 434 Q N 0.319 119.812 119.800 -0.511 0.000 2.061 434 Q HA -0.130 4.210 4.340 0.000 0.000 0.195 434 Q C 1.772 177.806 176.000 0.057 0.000 0.967 434 Q CA 1.114 56.852 55.803 -0.108 0.000 0.829 434 Q CB 0.070 28.831 28.738 0.038 0.000 0.900 434 Q HN 0.485 nan 8.270 nan 0.000 0.450 435 E N 0.393 120.581 120.200 -0.020 0.000 2.160 435 E HA -0.225 4.125 4.350 0.000 0.000 0.195 435 E C 1.824 178.439 176.600 0.025 0.000 0.991 435 E CA 0.893 57.296 56.400 0.005 0.000 0.810 435 E CB -0.118 29.559 29.700 -0.037 0.000 0.742 435 E HN 0.422 nan 8.360 nan 0.000 0.466 436 A N 1.679 124.508 122.820 0.015 0.000 1.855 436 A HA -0.254 4.066 4.320 0.000 0.000 0.215 436 A C 2.138 179.791 177.584 0.115 0.000 1.191 436 A CA 1.648 53.718 52.037 0.055 0.000 0.613 436 A CB -0.455 18.583 19.000 0.064 0.000 0.829 436 A HN 0.307 nan 8.150 nan 0.000 0.442 437 E N 0.004 120.312 120.200 0.181 0.000 2.017 437 E HA -0.238 4.112 4.350 0.000 0.000 0.193 437 E C 1.821 178.527 176.600 0.177 0.000 0.997 437 E CA 1.365 57.906 56.400 0.236 0.000 0.804 437 E CB -0.291 29.645 29.700 0.393 0.000 0.757 437 E HN 0.681 nan 8.360 nan 0.000 0.448 438 E N 0.100 120.401 120.200 0.168 0.000 2.273 438 E HA -0.238 4.112 4.350 0.000 0.000 0.198 438 E C 2.176 178.829 176.600 0.088 0.000 1.002 438 E CA 0.804 57.277 56.400 0.122 0.000 0.828 438 E CB -0.105 29.663 29.700 0.112 0.000 0.747 438 E HN 0.197 nan 8.360 nan 0.000 0.491 439 R N 0.571 121.120 120.500 0.082 0.000 2.093 439 R HA -0.070 4.270 4.340 0.000 0.000 0.224 439 R C 2.231 178.572 176.300 0.067 0.000 1.101 439 R CA 1.392 57.530 56.100 0.062 0.000 0.979 439 R CB 0.007 30.338 30.300 0.052 0.000 0.877 439 R HN 0.116 nan 8.270 nan 0.000 0.441 440 S N -0.317 115.435 115.700 0.086 0.000 2.603 440 S HA 0.000 4.470 4.470 0.000 0.000 0.229 440 S C 1.291 175.938 174.600 0.078 0.000 0.972 440 S CA 0.475 58.726 58.200 0.085 0.000 0.935 440 S CB 0.120 63.385 63.200 0.109 0.000 0.769 440 S HN 0.312 nan 8.310 nan 0.000 0.536 441 K N 0.877 121.322 120.400 0.074 0.000 2.240 441 K HA 0.263 4.583 4.320 0.000 0.000 0.202 441 K C 2.340 178.969 176.600 0.048 0.000 1.053 441 K CA 0.065 56.389 56.287 0.062 0.000 0.973 441 K CB -0.044 32.495 32.500 0.066 0.000 0.924 441 K HN 0.202 nan 8.250 nan 0.000 0.477 442 R N 0.942 121.470 120.500 0.046 0.000 2.193 442 R HA -0.090 4.250 4.340 0.000 0.000 0.229 442 R C 2.295 178.615 176.300 0.034 0.000 1.110 442 R CA 1.087 57.208 56.100 0.036 0.000 0.988 442 R CB -0.077 30.243 30.300 0.034 0.000 0.871 442 R HN 0.108 nan 8.270 nan 0.000 0.458 443 R N 0.079 120.603 120.500 0.039 0.000 2.055 443 R HA -0.039 4.301 4.340 0.000 0.000 0.226 443 R C 1.548 177.869 176.300 0.035 0.000 1.135 443 R CA 1.287 57.409 56.100 0.037 0.000 0.959 443 R CB -0.171 30.154 30.300 0.042 0.000 0.854 443 R HN 0.149 nan 8.270 nan 0.000 0.431 444 C N 1.370 120.694 119.300 0.040 0.000 2.546 444 C HA 0.267 4.727 4.460 0.000 0.000 0.275 444 C C 0.584 175.592 174.990 0.030 0.000 1.393 444 C CA 0.448 59.487 59.018 0.036 0.000 1.703 444 C CB -1.281 26.484 27.740 0.041 0.000 1.710 444 C HN 0.796 nan 8.230 nan 0.000 0.581 445 G N 1.238 110.056 108.800 0.029 0.000 2.438 445 G HA2 -0.104 3.856 3.960 0.000 0.000 0.272 445 G HA3 -0.104 3.856 3.960 0.000 0.000 0.272 445 G C -0.877 174.037 174.900 0.024 0.000 0.991 445 G CA 0.392 45.507 45.100 0.025 0.000 1.348 445 G HN 0.480 nan 8.290 nan 0.000 0.483 446 L N 0.000 121.239 121.223 0.026 0.000 2.949 446 L HA 0.000 4.340 4.340 0.000 0.000 0.249 446 L CA 0.000 54.854 54.840 0.024 0.000 0.813 446 L CB 0.000 42.074 42.059 0.026 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502