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 2rku_1_A DATA FIRST_RESID 37 DATA SEQUENCE AKEIPEVLVD PRSRRRYVRG RFLGKGGFAK CFEISDADTK EVFAGKIVPK DATA SEQUENCE SLLLKPHQRE KMSMEISIHR SLAHQHVVGF HGFFEDNDFV FVVLELCRRR DATA SEQUENCE SLLELHKRRK ALTEPEARYY LRQIVLGCQY LHRNRVIHRD LKLGNLFLNE DATA SEQUENCE DLEVKIGDFG LATKVEYDGE RKKVLCGTPN YIAPEVLSKK GHSFEVDVWS DATA SEQUENCE IGCIMYTLLV GKPPFETSCL KETYLRIKKN EYSIPKHINP VAASLIQKML DATA SEQUENCE QTDPTARPTI NELLNDEFFT SGYIPARLPI TCLTIPPRFS IAPS 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 37 A HA 0.000 nan 4.320 nan 0.000 0.244 37 A C 0.000 177.608 177.584 0.040 0.000 1.274 37 A CA 0.000 52.050 52.037 0.021 0.000 0.836 37 A CB 0.000 19.016 19.000 0.027 0.000 0.831 38 K N 0.608 121.036 120.400 0.047 0.000 6.744 38 K HA -0.148 4.174 4.320 0.004 0.000 0.720 38 K C -0.564 176.164 176.600 0.212 0.000 2.325 38 K CA 1.328 57.668 56.287 0.088 0.000 1.691 38 K CB -0.837 31.654 32.500 -0.014 0.000 1.863 38 K HN 0.852 nan 8.250 nan 0.000 0.302 39 E N 2.074 122.424 120.200 0.250 0.000 2.212 39 E HA 0.476 4.828 4.350 0.004 0.000 0.268 39 E C 0.026 176.772 176.600 0.244 0.000 0.902 39 E CA -0.836 55.692 56.400 0.213 0.000 0.779 39 E CB 1.106 30.868 29.700 0.104 0.000 1.172 39 E HN 0.407 nan 8.360 nan 0.000 0.409 40 I N 5.018 125.583 120.570 -0.008 0.000 2.556 40 I HA 0.156 4.328 4.170 0.004 0.000 0.284 40 I C -1.880 174.144 176.117 -0.154 0.000 1.114 40 I CA -1.792 59.303 61.300 -0.341 0.000 1.418 40 I CB 0.374 38.083 38.000 -0.485 0.000 1.394 40 I HN 0.389 nan 8.210 nan 0.000 0.552 41 P HA -0.005 nan 4.420 nan 0.000 0.266 41 P C 0.153 177.370 177.300 -0.138 0.000 1.193 41 P CA 0.104 63.171 63.100 -0.055 0.000 0.770 41 P CB 0.564 32.253 31.700 -0.018 0.000 0.836 42 E N 0.109 120.248 120.200 -0.100 0.000 2.170 42 E HA 0.025 4.377 4.350 0.004 0.000 0.191 42 E C -0.027 176.516 176.600 -0.096 0.000 0.981 42 E CA 0.643 56.976 56.400 -0.112 0.000 0.830 42 E CB 0.253 29.910 29.700 -0.071 0.000 0.775 42 E HN 0.182 nan 8.360 nan 0.000 0.470 43 V N 2.447 122.315 119.914 -0.077 0.000 2.448 43 V HA 0.258 4.380 4.120 0.004 0.000 0.295 43 V C -0.421 175.618 176.094 -0.091 0.000 1.025 43 V CA -0.540 61.721 62.300 -0.066 0.000 0.859 43 V CB 1.510 33.303 31.823 -0.051 0.000 0.988 43 V HN 0.091 nan 8.190 nan 0.000 0.431 44 L N 5.640 126.810 121.223 -0.090 0.000 2.272 44 L HA 0.633 4.975 4.340 0.004 0.000 0.289 44 L C -0.536 176.311 176.870 -0.039 0.000 1.032 44 L CA -0.647 54.096 54.840 -0.161 0.000 0.810 44 L CB 1.495 43.386 42.059 -0.279 0.000 1.205 44 L HN 0.334 nan 8.230 nan 0.000 0.422 45 V N 1.515 121.379 119.914 -0.084 0.000 2.417 45 V HA 0.246 4.368 4.120 0.004 0.000 0.291 45 V C -0.381 175.482 176.094 -0.384 0.000 1.024 45 V CA -0.506 61.682 62.300 -0.187 0.000 0.861 45 V CB 1.912 33.668 31.823 -0.112 0.000 0.985 45 V HN 0.635 nan 8.190 nan 0.000 0.436 46 D N 7.328 127.297 120.400 -0.718 0.000 2.428 46 D HA 0.314 4.956 4.640 0.004 0.000 0.221 46 D C -1.274 174.808 176.300 -0.363 0.000 1.123 46 D CA -2.160 51.313 54.000 -0.879 0.000 0.869 46 D CB 2.099 42.179 40.800 -1.200 0.000 1.032 46 D HN 0.244 nan 8.370 nan 0.000 0.506 47 P HA -0.096 nan 4.420 nan 0.000 0.221 47 P C 1.393 178.633 177.300 -0.099 0.000 1.150 47 P CA 0.514 63.550 63.100 -0.107 0.000 0.800 47 P CB 0.709 32.386 31.700 -0.038 0.000 0.787 48 R N 0.803 121.239 120.500 -0.107 0.000 2.057 48 R HA -0.047 4.295 4.340 0.004 0.000 0.229 48 R C 2.563 178.807 176.300 -0.094 0.000 1.136 48 R CA 2.049 58.100 56.100 -0.081 0.000 0.952 48 R CB -0.371 29.886 30.300 -0.071 0.000 0.848 48 R HN 0.220 nan 8.270 nan 0.000 0.430 49 S N -0.519 115.100 115.700 -0.135 0.000 2.501 49 S HA 0.055 4.527 4.470 0.004 0.000 0.220 49 S C 0.698 175.215 174.600 -0.139 0.000 0.997 49 S CA 0.259 58.386 58.200 -0.122 0.000 0.919 49 S CB 0.121 63.246 63.200 -0.125 0.000 0.778 49 S HN 0.387 nan 8.310 nan 0.000 0.523 50 R N 0.193 120.593 120.500 -0.168 0.000 3.951 50 R HA -0.106 4.236 4.340 0.004 0.000 0.352 50 R C -0.698 175.474 176.300 -0.213 0.000 1.178 50 R CA 0.718 56.720 56.100 -0.164 0.000 0.949 50 R CB -1.665 28.567 30.300 -0.114 0.000 1.452 50 R HN 0.523 nan 8.270 nan 0.000 0.540 51 R N 0.992 121.318 120.500 -0.290 0.000 2.349 51 R HA 0.409 4.751 4.340 0.004 0.000 0.299 51 R C 0.029 176.019 176.300 -0.516 0.000 1.027 51 R CA -0.516 55.335 56.100 -0.415 0.000 0.958 51 R CB 1.144 31.167 30.300 -0.461 0.000 1.047 51 R HN 0.047 nan 8.270 nan 0.000 0.468 52 R N 2.332 122.509 120.500 -0.538 0.000 2.670 52 R HA 0.370 4.712 4.340 0.004 0.000 0.289 52 R C -1.228 174.777 176.300 -0.492 0.000 0.965 52 R CA -0.791 55.073 56.100 -0.392 0.000 0.899 52 R CB 1.702 31.869 30.300 -0.221 0.000 1.173 52 R HN 0.511 nan 8.270 nan 0.000 0.456 53 Y N 0.431 120.678 120.300 -0.089 0.000 2.338 53 Y HA 0.276 4.827 4.550 0.003 0.000 0.333 53 Y C -0.055 175.816 175.900 -0.049 0.000 0.968 53 Y CA -0.988 57.092 58.100 -0.033 0.000 1.123 53 Y CB 1.987 40.449 38.460 0.004 0.000 1.165 53 Y HN 0.194 nan 8.280 nan 0.000 0.452 54 V N 4.424 124.399 119.914 0.101 0.000 2.461 54 V HA 0.271 4.393 4.120 0.004 0.000 0.275 54 V C 0.275 176.395 176.094 0.044 0.000 1.047 54 V CA -0.742 61.580 62.300 0.037 0.000 0.955 54 V CB 1.028 32.862 31.823 0.019 0.000 0.988 54 V HN 0.681 nan 8.190 nan 0.000 0.471 55 R N 3.470 123.954 120.500 -0.028 0.000 2.316 55 R HA 0.460 4.802 4.340 0.004 0.000 0.314 55 R C 0.597 176.889 176.300 -0.015 0.000 1.069 55 R CA 0.427 56.481 56.100 -0.078 0.000 0.959 55 R CB 0.536 30.669 30.300 -0.278 0.000 0.987 55 R HN 0.902 nan 8.270 nan 0.000 0.446 56 G N 3.203 112.053 108.800 0.083 0.000 3.194 56 G HA2 0.140 4.102 3.960 0.004 0.000 0.160 56 G HA3 0.140 4.102 3.960 0.004 0.000 0.160 56 G C -0.909 174.139 174.900 0.248 0.000 1.267 56 G CA -0.824 44.353 45.100 0.129 0.000 0.962 56 G HN 0.681 nan 8.290 nan 0.000 0.612 57 R N -0.599 120.033 120.500 0.219 0.000 2.538 57 R HA 0.127 4.469 4.340 0.004 0.000 0.282 57 R C -0.655 175.840 176.300 0.325 0.000 1.009 57 R CA -0.418 55.827 56.100 0.240 0.000 1.063 57 R CB -0.001 30.380 30.300 0.135 0.000 0.945 57 R HN 0.198 nan 8.270 nan 0.000 0.414 58 F N 5.700 125.748 119.950 0.163 0.000 2.538 58 F HA 0.110 4.639 4.527 0.003 0.000 0.371 58 F C 0.194 175.915 175.800 -0.133 0.000 1.087 58 F CA -0.298 57.638 58.000 -0.107 0.000 1.250 58 F CB 0.638 39.581 39.000 -0.094 0.000 1.110 58 F HN 0.559 nan 8.300 nan 0.000 0.570 59 L N 4.793 125.496 121.223 -0.867 0.000 2.515 59 L HA 0.435 4.777 4.340 0.004 0.000 0.223 59 L C 1.036 177.376 176.870 -0.883 0.000 1.079 59 L CA 0.425 54.885 54.840 -0.633 0.000 0.857 59 L CB -0.541 41.319 42.059 -0.331 0.000 1.050 59 L HN 0.910 nan 8.230 nan 0.000 0.476 60 G N 0.314 108.112 108.800 -1.671 0.000 2.353 60 G HA2 -0.028 3.934 3.960 0.004 0.000 0.424 60 G HA3 -0.028 3.934 3.960 0.004 0.000 0.424 60 G C -1.414 173.203 174.900 -0.473 0.000 1.320 60 G CA -0.961 43.523 45.100 -1.028 0.000 0.995 60 G HN -0.085 nan 8.290 nan 0.000 0.580 61 K N -0.459 119.904 120.400 -0.060 0.000 2.143 61 K HA 0.589 4.911 4.320 0.004 0.000 0.272 61 K C 0.286 176.898 176.600 0.019 0.000 1.001 61 K CA 0.008 56.330 56.287 0.058 0.000 0.915 61 K CB 1.853 34.435 32.500 0.137 0.000 1.047 61 K HN 0.891 nan 8.250 nan 0.000 0.458 62 G N 1.298 110.125 108.800 0.045 0.000 3.114 62 G HA2 0.492 4.454 3.960 0.004 0.000 0.320 62 G HA3 0.492 4.454 3.960 0.004 0.000 0.320 62 G C 0.382 175.317 174.900 0.058 0.000 1.453 62 G CA 0.038 45.168 45.100 0.050 0.000 1.084 62 G HN 0.818 nan 8.290 nan 0.000 0.516 63 G N 1.982 110.810 108.800 0.048 0.000 2.536 63 G HA2 -0.328 3.634 3.960 0.004 0.000 0.280 63 G HA3 -0.328 3.634 3.960 0.004 0.000 0.280 63 G C 0.821 175.842 174.900 0.201 0.000 1.152 63 G CA 0.444 45.561 45.100 0.028 0.000 0.970 63 G HN 0.569 nan 8.290 nan 0.000 0.549 64 F N 3.031 123.002 119.950 0.036 0.000 2.771 64 F HA 0.532 5.061 4.527 0.003 0.000 0.299 64 F C 1.864 177.703 175.800 0.066 0.000 1.177 64 F CA 0.438 58.464 58.000 0.043 0.000 1.450 64 F CB -0.946 38.071 39.000 0.028 0.000 1.114 64 F HN 0.729 nan 8.300 nan 0.000 0.587 65 A N 0.269 123.236 122.820 0.245 0.000 2.324 65 A HA 0.558 4.880 4.320 0.004 0.000 0.330 65 A C 0.111 177.797 177.584 0.169 0.000 1.165 65 A CA -0.710 51.440 52.037 0.188 0.000 0.813 65 A CB 0.908 19.991 19.000 0.138 0.000 1.197 65 A HN 0.113 nan 8.150 nan 0.000 0.484 66 K N 0.887 121.404 120.400 0.194 0.000 2.185 66 K HA 0.502 4.824 4.320 0.004 0.000 0.269 66 K C -1.201 175.451 176.600 0.087 0.000 0.987 66 K CA -0.312 56.091 56.287 0.194 0.000 0.865 66 K CB 1.361 34.037 32.500 0.293 0.000 1.090 66 K HN 0.717 nan 8.250 nan 0.000 0.450 67 C N 2.778 121.971 119.300 -0.178 0.000 2.435 67 C HA 0.668 5.130 4.460 0.004 0.000 0.333 67 C C -0.671 174.022 174.990 -0.495 0.000 1.202 67 C CA -0.897 58.005 59.018 -0.194 0.000 1.830 67 C CB -0.323 27.325 27.740 -0.154 0.000 2.326 67 C HN 0.691 nan 8.230 nan 0.000 0.507 68 F N 0.131 120.112 119.950 0.051 0.000 2.613 68 F HA 0.354 4.883 4.527 0.003 0.000 0.310 68 F C 0.192 176.016 175.800 0.041 0.000 1.085 68 F CA -0.773 57.270 58.000 0.072 0.000 0.945 68 F CB 0.981 40.050 39.000 0.115 0.000 1.298 68 F HN 0.520 nan 8.300 nan 0.000 0.455 69 E N 3.405 123.742 120.200 0.228 0.000 2.415 69 E HA 0.295 4.647 4.350 0.004 0.000 0.263 69 E C -0.686 176.028 176.600 0.191 0.000 0.995 69 E CA 0.115 56.611 56.400 0.160 0.000 0.915 69 E CB 0.897 30.665 29.700 0.115 0.000 0.951 69 E HN 0.526 nan 8.360 nan 0.000 0.449 70 I N -0.760 119.918 120.570 0.181 0.000 2.647 70 I HA 0.493 4.665 4.170 0.004 0.000 0.295 70 I C -0.529 175.756 176.117 0.280 0.000 1.078 70 I CA -0.865 60.553 61.300 0.198 0.000 1.048 70 I CB 2.258 40.346 38.000 0.147 0.000 1.239 70 I HN 0.300 nan 8.210 nan 0.000 0.421 71 S N 2.713 118.568 115.700 0.257 0.000 2.502 71 S HA 0.349 4.822 4.470 0.004 0.000 0.304 71 S C -0.702 174.046 174.600 0.247 0.000 1.097 71 S CA -0.748 57.596 58.200 0.239 0.000 1.045 71 S CB 1.723 64.982 63.200 0.099 0.000 1.019 71 S HN 0.772 nan 8.310 nan 0.000 0.481 72 D N 2.235 122.792 120.400 0.261 0.000 2.417 72 D HA 0.219 4.861 4.640 0.004 0.000 0.250 72 D C 1.258 177.520 176.300 -0.064 0.000 1.166 72 D CA 0.093 54.075 54.000 -0.030 0.000 0.881 72 D CB 1.435 42.263 40.800 0.047 0.000 1.164 72 D HN 0.704 nan 8.370 nan 0.000 0.467 73 A N 4.348 127.085 122.820 -0.137 0.000 2.067 73 A HA -0.132 4.190 4.320 0.004 0.000 0.219 73 A C 1.608 179.144 177.584 -0.079 0.000 1.158 73 A CA 0.997 52.981 52.037 -0.089 0.000 0.661 73 A CB 0.105 19.044 19.000 -0.101 0.000 0.801 73 A HN 0.606 nan 8.150 nan 0.000 0.452 74 D N -0.905 119.436 120.400 -0.099 0.000 2.290 74 D HA -0.063 4.580 4.640 0.004 0.000 0.224 74 D C 2.179 178.451 176.300 -0.047 0.000 0.967 74 D CA 2.060 56.016 54.000 -0.074 0.000 0.893 74 D CB -0.434 40.312 40.800 -0.090 0.000 1.037 74 D HN 0.564 nan 8.370 nan 0.000 0.477 75 T N -1.505 113.027 114.554 -0.036 0.000 3.065 75 T HA 0.041 4.393 4.350 0.004 0.000 0.252 75 T C 0.916 175.607 174.700 -0.014 0.000 1.099 75 T CA 0.162 62.253 62.100 -0.014 0.000 1.063 75 T CB 0.356 69.231 68.868 0.012 0.000 0.948 75 T HN -0.131 nan 8.240 nan 0.000 0.506 76 K N 0.060 120.454 120.400 -0.011 0.000 3.529 76 K HA -0.154 4.168 4.320 0.004 0.000 0.313 76 K C -0.041 176.541 176.600 -0.030 0.000 1.316 76 K CA 0.855 57.135 56.287 -0.013 0.000 0.988 76 K CB -2.072 30.415 32.500 -0.021 0.000 1.252 76 K HN 0.679 nan 8.250 nan 0.000 0.438 77 E N 0.953 121.129 120.200 -0.040 0.000 2.413 77 E HA 0.146 4.498 4.350 0.004 0.000 0.263 77 E C -0.178 176.262 176.600 -0.267 0.000 1.015 77 E CA 0.110 56.393 56.400 -0.195 0.000 0.916 77 E CB 0.759 30.315 29.700 -0.240 0.000 0.947 77 E HN -0.034 nan 8.360 nan 0.000 0.440 78 V N 4.932 124.587 119.914 -0.432 0.000 2.483 78 V HA 0.408 4.530 4.120 0.004 0.000 0.295 78 V C -0.418 175.332 176.094 -0.573 0.000 1.035 78 V CA -0.386 61.736 62.300 -0.296 0.000 0.896 78 V CB 0.633 32.380 31.823 -0.127 0.000 0.986 78 V HN 0.480 nan 8.190 nan 0.000 0.447 79 F N 1.307 121.259 119.950 0.003 0.000 2.679 79 F HA 0.828 5.357 4.527 0.004 0.000 0.341 79 F C 0.363 176.152 175.800 -0.018 0.000 1.095 79 F CA -1.025 56.957 58.000 -0.030 0.000 1.004 79 F CB 1.636 40.599 39.000 -0.062 0.000 1.388 79 F HN 0.492 nan 8.300 nan 0.000 0.505 80 A N 0.516 123.442 122.820 0.176 0.000 2.258 80 A HA 0.661 4.983 4.320 0.004 0.000 0.316 80 A C -0.132 177.490 177.584 0.063 0.000 1.279 80 A CA -0.414 51.669 52.037 0.078 0.000 0.876 80 A CB -0.104 18.895 19.000 -0.002 0.000 1.170 80 A HN 0.887 nan 8.150 nan 0.000 0.520 81 G N 1.525 110.378 108.800 0.088 0.000 2.338 81 G HA2 0.485 4.447 3.960 0.004 0.000 0.298 81 G HA3 0.485 4.447 3.960 0.004 0.000 0.298 81 G C -0.302 174.662 174.900 0.106 0.000 1.140 81 G CA -0.477 44.661 45.100 0.063 0.000 0.860 81 G HN 0.730 nan 8.290 nan 0.000 0.470 82 K N 2.757 123.194 120.400 0.062 0.000 2.265 82 K HA 0.506 4.828 4.320 0.004 0.000 0.267 82 K C -0.590 176.075 176.600 0.107 0.000 0.994 82 K CA -0.588 55.751 56.287 0.086 0.000 0.860 82 K CB 0.806 33.340 32.500 0.058 0.000 1.099 82 K HN 0.384 nan 8.250 nan 0.000 0.448 83 I N 5.001 125.666 120.570 0.158 0.000 2.382 83 I HA 0.246 4.418 4.170 0.004 0.000 0.286 83 I C -0.847 175.346 176.117 0.126 0.000 1.002 83 I CA -1.151 60.221 61.300 0.120 0.000 1.135 83 I CB 1.855 39.966 38.000 0.185 0.000 1.288 83 I HN 0.227 nan 8.210 nan 0.000 0.448 84 V N 8.209 128.173 119.914 0.082 0.000 2.409 84 V HA 0.380 4.502 4.120 0.004 0.000 0.291 84 V C -2.240 173.959 176.094 0.175 0.000 1.020 84 V CA -1.853 60.535 62.300 0.146 0.000 0.848 84 V CB 1.650 33.546 31.823 0.122 0.000 0.990 84 V HN 0.532 nan 8.190 nan 0.000 0.430 85 P HA 0.296 nan 4.420 nan 0.000 0.280 85 P C 0.214 177.436 177.300 -0.131 0.000 1.244 85 P CA -0.409 62.697 63.100 0.010 0.000 0.784 85 P CB 1.087 32.807 31.700 0.034 0.000 0.913 86 K N 1.227 121.482 120.400 -0.241 0.000 2.362 86 K HA -0.083 4.239 4.320 0.004 0.000 0.200 86 K C 1.867 178.370 176.600 -0.161 0.000 1.046 86 K CA 1.493 57.679 56.287 -0.169 0.000 0.952 86 K CB -0.217 32.181 32.500 -0.170 0.000 0.753 86 K HN 0.531 nan 8.250 nan 0.000 0.466 87 S N 0.636 116.216 115.700 -0.199 0.000 2.447 87 S HA -0.061 4.411 4.470 0.004 0.000 0.233 87 S C 1.586 176.080 174.600 -0.177 0.000 1.006 87 S CA 0.715 58.816 58.200 -0.165 0.000 0.957 87 S CB -0.198 62.907 63.200 -0.160 0.000 0.773 87 S HN 0.241 nan 8.310 nan 0.000 0.507 88 L N 0.304 121.391 121.223 -0.227 0.000 2.628 88 L HA 0.412 4.754 4.340 0.004 0.000 0.229 88 L C 0.415 177.107 176.870 -0.297 0.000 1.137 88 L CA 0.165 54.772 54.840 -0.390 0.000 0.909 88 L CB -0.037 41.615 42.059 -0.678 0.000 1.137 88 L HN 0.297 nan 8.230 nan 0.000 0.470 89 L N -0.354 120.791 121.223 -0.129 0.000 3.168 89 L HA 0.131 4.473 4.340 0.004 0.000 0.277 89 L C 1.018 177.874 176.870 -0.024 0.000 1.308 89 L CA -0.323 54.501 54.840 -0.027 0.000 0.976 89 L CB 0.749 42.813 42.059 0.008 0.000 1.383 89 L HN 0.113 nan 8.230 nan 0.000 0.572 90 L N 0.073 121.271 121.223 -0.041 0.000 2.291 90 L HA 0.019 4.361 4.340 0.004 0.000 0.214 90 L C 1.086 177.958 176.870 0.003 0.000 1.120 90 L CA 1.361 56.185 54.840 -0.027 0.000 0.799 90 L CB -0.384 41.651 42.059 -0.039 0.000 0.925 90 L HN 0.203 nan 8.230 nan 0.000 0.446 91 K N -0.153 120.262 120.400 0.025 0.000 2.227 91 K HA 0.187 4.509 4.320 0.004 0.000 0.280 91 K C -1.583 175.058 176.600 0.068 0.000 1.041 91 K CA -1.684 54.635 56.287 0.053 0.000 0.905 91 K CB 1.109 33.658 32.500 0.081 0.000 1.068 91 K HN -0.219 nan 8.250 nan 0.000 0.470 92 P HA -0.239 nan 4.420 nan 0.000 0.217 92 P C 0.999 178.368 177.300 0.114 0.000 1.151 92 P CA 1.401 64.543 63.100 0.070 0.000 0.849 92 P CB 0.132 31.866 31.700 0.057 0.000 0.787 93 H N 0.007 119.089 119.070 0.020 0.000 2.387 93 H HA -0.125 4.433 4.556 0.003 0.000 0.299 93 H C 1.868 177.215 175.328 0.033 0.000 1.099 93 H CA 1.833 57.894 56.048 0.020 0.000 1.315 93 H CB -0.603 29.170 29.762 0.019 0.000 1.380 93 H HN 0.177 nan 8.280 nan 0.000 0.513 94 Q N -0.170 119.627 119.800 -0.004 0.000 2.079 94 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 94 Q C 2.491 178.490 176.000 -0.001 0.000 0.974 94 Q CA 1.467 57.254 55.803 -0.026 0.000 0.840 94 Q CB 0.004 28.808 28.738 0.110 0.000 0.898 94 Q HN 0.445 nan 8.270 nan 0.000 0.430 95 R N 0.745 121.260 120.500 0.026 0.000 2.096 95 R HA -0.137 4.205 4.340 0.004 0.000 0.235 95 R C 2.054 178.358 176.300 0.006 0.000 1.127 95 R CA 1.359 57.472 56.100 0.022 0.000 0.968 95 R CB -0.078 30.239 30.300 0.028 0.000 0.861 95 R HN 0.321 nan 8.270 nan 0.000 0.440 96 E N 0.546 120.755 120.200 0.014 0.000 2.106 96 E HA -0.161 4.191 4.350 0.004 0.000 0.192 96 E C 1.811 178.399 176.600 -0.020 0.000 0.984 96 E CA 1.095 57.504 56.400 0.014 0.000 0.806 96 E CB 0.122 29.861 29.700 0.064 0.000 0.750 96 E HN 0.263 nan 8.360 nan 0.000 0.458 97 K N 0.238 120.598 120.400 -0.066 0.000 2.057 97 K HA -0.146 4.176 4.320 0.004 0.000 0.206 97 K C 2.191 178.751 176.600 -0.068 0.000 1.050 97 K CA 1.373 57.602 56.287 -0.097 0.000 0.935 97 K CB -0.146 32.238 32.500 -0.194 0.000 0.715 97 K HN 0.088 nan 8.250 nan 0.000 0.439 98 M N 0.995 120.566 119.600 -0.048 0.000 2.117 98 M HA -0.142 4.340 4.480 0.004 0.000 0.262 98 M C 1.936 178.202 176.300 -0.056 0.000 1.065 98 M CA 1.680 56.962 55.300 -0.029 0.000 1.114 98 M CB -0.001 32.603 32.600 0.006 0.000 1.361 98 M HN -0.086 nan 8.290 nan 0.000 0.408 99 S N 0.289 115.954 115.700 -0.060 0.000 2.356 99 S HA -0.172 4.300 4.470 0.004 0.000 0.223 99 S C 1.806 176.339 174.600 -0.110 0.000 1.032 99 S CA 1.821 59.964 58.200 -0.094 0.000 1.005 99 S CB -0.494 62.675 63.200 -0.052 0.000 0.867 99 S HN 0.620 nan 8.310 nan 0.000 0.449 100 M N 2.022 121.578 119.600 -0.074 0.000 2.117 100 M HA -0.072 4.411 4.480 0.004 0.000 0.262 100 M C 1.898 178.153 176.300 -0.074 0.000 1.065 100 M CA 1.617 56.875 55.300 -0.070 0.000 1.114 100 M CB -0.537 32.036 32.600 -0.046 0.000 1.361 100 M HN 0.352 nan 8.290 nan 0.000 0.408 101 E N 0.039 120.209 120.200 -0.049 0.000 2.049 101 E HA -0.244 4.108 4.350 0.004 0.000 0.198 101 E C 1.922 178.497 176.600 -0.042 0.000 1.007 101 E CA 2.277 58.679 56.400 0.002 0.000 0.809 101 E CB -0.388 29.338 29.700 0.043 0.000 0.749 101 E HN 0.663 nan 8.360 nan 0.000 0.450 102 I N 0.611 121.108 120.570 -0.122 0.000 2.163 102 I HA -0.290 3.882 4.170 0.004 0.000 0.243 102 I C 2.800 178.660 176.117 -0.428 0.000 1.085 102 I CA 1.318 62.443 61.300 -0.292 0.000 1.347 102 I CB -0.461 37.256 38.000 -0.470 0.000 1.044 102 I HN 0.180 nan 8.210 nan 0.000 0.408 103 S N 0.986 116.506 115.700 -0.300 0.000 2.374 103 S HA -0.191 4.281 4.470 0.004 0.000 0.227 103 S C 2.040 176.497 174.600 -0.239 0.000 1.037 103 S CA 1.558 59.612 58.200 -0.243 0.000 1.024 103 S CB -0.371 62.739 63.200 -0.151 0.000 0.861 103 S HN 0.348 nan 8.310 nan 0.000 0.456 104 I N 0.056 120.501 120.570 -0.209 0.000 2.193 104 I HA -0.097 4.075 4.170 0.004 0.000 0.240 104 I C 2.530 178.443 176.117 -0.341 0.000 1.084 104 I CA 1.630 62.800 61.300 -0.218 0.000 1.365 104 I CB -0.518 37.395 38.000 -0.144 0.000 1.064 104 I HN 0.463 nan 8.210 nan 0.000 0.410 105 H N 1.575 120.323 119.070 -0.537 0.000 2.389 105 H HA -0.145 4.414 4.556 0.003 0.000 0.299 105 H C 2.456 177.343 175.328 -0.735 0.000 1.081 105 H CA 1.044 56.691 56.048 -0.669 0.000 1.345 105 H CB 0.188 29.754 29.762 -0.327 0.000 1.393 105 H HN 0.192 nan 8.280 nan 0.000 0.520 106 R N 0.723 120.624 120.500 -0.998 0.000 2.189 106 R HA -0.072 4.270 4.340 0.004 0.000 0.223 106 R C 1.905 178.000 176.300 -0.343 0.000 1.092 106 R CA 1.461 56.946 56.100 -1.025 0.000 0.989 106 R CB -0.372 29.361 30.300 -0.943 0.000 0.876 106 R HN 0.278 nan 8.270 nan 0.000 0.457 107 S N 0.218 115.765 115.700 -0.255 0.000 2.603 107 S HA 0.166 4.638 4.470 0.004 0.000 0.220 107 S C 0.694 175.283 174.600 -0.019 0.000 0.967 107 S CA -0.413 57.721 58.200 -0.110 0.000 0.920 107 S CB -0.121 63.014 63.200 -0.108 0.000 0.773 107 S HN 0.233 nan 8.310 nan 0.000 0.529 108 L N 1.349 122.573 121.223 0.002 0.000 2.334 108 L HA 0.840 5.182 4.340 0.004 0.000 0.273 108 L C -0.327 176.648 176.870 0.176 0.000 1.013 108 L CA -0.853 54.094 54.840 0.178 0.000 0.816 108 L CB 1.961 44.099 42.059 0.133 0.000 1.278 108 L HN 0.164 nan 8.230 nan 0.000 0.431 109 A N 2.100 125.032 122.820 0.187 0.000 2.497 109 A HA 0.650 4.972 4.320 0.004 0.000 0.280 109 A C -1.442 176.017 177.584 -0.208 0.000 1.065 109 A CA -0.357 51.692 52.037 0.019 0.000 0.781 109 A CB 0.802 19.824 19.000 0.037 0.000 1.289 109 A HN 0.801 nan 8.150 nan 0.000 0.415 110 H N 1.636 120.505 119.070 -0.334 0.000 3.094 110 H HA 0.233 4.790 4.556 0.003 0.000 0.346 110 H C 0.292 175.465 175.328 -0.258 0.000 1.238 110 H CA -0.078 55.674 56.048 -0.493 0.000 1.209 110 H CB 1.761 30.904 29.762 -1.032 0.000 1.911 110 H HN 0.774 nan 8.280 nan 0.000 0.540 111 Q N 1.421 120.779 119.800 -0.738 0.000 2.152 111 Q HA -0.164 4.178 4.340 0.004 0.000 0.206 111 Q C 0.099 175.857 176.000 -0.402 0.000 0.985 111 Q CA 1.599 57.059 55.803 -0.572 0.000 0.863 111 Q CB 0.150 28.404 28.738 -0.806 0.000 0.904 111 Q HN 0.523 nan 8.270 nan 0.000 0.422 112 H N -1.079 118.146 119.070 0.258 0.000 2.488 112 H HA 0.304 4.862 4.556 0.004 0.000 0.294 112 H C -0.851 174.634 175.328 0.261 0.000 1.088 112 H CA -0.038 56.164 56.048 0.258 0.000 1.086 112 H CB 0.423 30.317 29.762 0.220 0.000 1.569 112 H HN -0.043 nan 8.280 nan 0.000 0.548 113 V N 1.240 121.350 119.914 0.327 0.000 2.656 113 V HA 0.138 4.260 4.120 0.004 0.000 0.307 113 V C 0.482 176.783 176.094 0.345 0.000 1.051 113 V CA -0.998 61.516 62.300 0.356 0.000 0.893 113 V CB 3.003 35.038 31.823 0.355 0.000 0.999 113 V HN -0.057 nan 8.190 nan 0.000 0.426 114 V N 3.734 123.905 119.914 0.429 0.000 2.584 114 V HA 0.130 4.252 4.120 0.004 0.000 0.303 114 V C 1.299 177.647 176.094 0.422 0.000 1.035 114 V CA 0.762 63.304 62.300 0.403 0.000 1.172 114 V CB 0.708 32.786 31.823 0.426 0.000 0.896 114 V HN 1.062 nan 8.190 nan 0.000 0.486 115 G N 4.549 113.494 108.800 0.241 0.000 2.365 115 G HA2 0.253 4.215 3.960 0.004 0.000 0.249 115 G HA3 0.253 4.215 3.960 0.004 0.000 0.249 115 G C -0.762 174.063 174.900 -0.125 0.000 1.288 115 G CA -0.235 44.897 45.100 0.053 0.000 0.887 115 G HN 0.592 nan 8.290 nan 0.000 0.524 116 F N 3.184 122.882 119.950 -0.420 0.000 2.391 116 F HA 0.390 4.919 4.527 0.003 0.000 0.359 116 F C 0.947 176.460 175.800 -0.479 0.000 1.122 116 F CA -0.765 56.948 58.000 -0.479 0.000 1.120 116 F CB 1.053 39.750 39.000 -0.505 0.000 1.142 116 F HN 0.571 nan 8.300 nan 0.000 0.483 117 H N 4.022 122.843 119.070 -0.415 0.000 2.755 117 H HA 0.411 4.969 4.556 0.003 0.000 0.273 117 H C 0.702 175.854 175.328 -0.294 0.000 1.055 117 H CA 0.489 56.387 56.048 -0.250 0.000 1.191 117 H CB 0.689 30.273 29.762 -0.298 0.000 1.536 117 H HN 0.754 nan 8.280 nan 0.000 0.529 118 G N 0.921 109.463 108.800 -0.430 0.000 2.353 118 G HA2 0.258 4.220 3.960 0.004 0.000 0.308 118 G HA3 0.258 4.220 3.960 0.004 0.000 0.308 118 G C -1.794 173.089 174.900 -0.028 0.000 1.418 118 G CA -0.741 44.324 45.100 -0.058 0.000 0.966 118 G HN 0.178 nan 8.290 nan 0.000 0.638 119 F N -0.644 119.389 119.950 0.139 0.000 2.654 119 F HA 0.920 5.448 4.527 0.003 0.000 0.308 119 F C -1.023 174.971 175.800 0.323 0.000 1.108 119 F CA -1.597 56.468 58.000 0.109 0.000 0.957 119 F CB 1.657 40.767 39.000 0.184 0.000 1.309 119 F HN 1.243 nan 8.300 nan 0.000 0.446 120 F N -0.366 119.558 119.950 -0.043 0.000 2.817 120 F HA 0.767 5.296 4.527 0.003 0.000 0.317 120 F C -1.829 174.121 175.800 0.249 0.000 1.168 120 F CA -1.082 56.863 58.000 -0.091 0.000 0.911 120 F CB 1.559 40.522 39.000 -0.062 0.000 1.337 120 F HN 0.819 nan 8.300 nan 0.000 0.464 121 E N -0.148 120.269 120.200 0.362 0.000 2.413 121 E HA 0.573 4.925 4.350 0.004 0.000 0.277 121 E C -2.124 174.692 176.600 0.359 0.000 0.958 121 E CA -0.963 55.592 56.400 0.259 0.000 0.779 121 E CB 2.970 32.755 29.700 0.142 0.000 1.278 121 E HN 0.653 nan 8.360 nan 0.000 0.456 122 D N 0.268 120.852 120.400 0.307 0.000 2.723 122 D HA 0.168 4.810 4.640 0.004 0.000 0.247 122 D C 0.088 176.455 176.300 0.112 0.000 1.134 122 D CA -0.734 53.420 54.000 0.258 0.000 1.099 122 D CB -0.098 40.922 40.800 0.366 0.000 1.287 122 D HN 0.508 nan 8.370 nan 0.000 0.634 123 N N -1.013 117.733 118.700 0.077 0.000 2.457 123 N HA -0.004 4.738 4.740 0.004 0.000 0.180 123 N C 0.194 175.652 175.510 -0.086 0.000 1.050 123 N CA 0.607 53.659 53.050 0.004 0.000 0.906 123 N CB 0.265 38.758 38.487 0.010 0.000 0.968 123 N HN 0.332 nan 8.380 nan 0.000 0.445 124 D N -0.856 119.457 120.400 -0.145 0.000 2.423 124 D HA 0.107 4.749 4.640 0.004 0.000 0.212 124 D C -0.299 175.490 176.300 -0.853 0.000 1.060 124 D CA 0.532 54.245 54.000 -0.480 0.000 0.872 124 D CB 0.715 41.171 40.800 -0.574 0.000 1.012 124 D HN 0.079 nan 8.370 nan 0.000 0.503 125 F N 0.413 120.246 119.950 -0.196 0.000 2.599 125 F HA 0.362 4.891 4.527 0.003 0.000 0.311 125 F C -0.223 175.190 175.800 -0.645 0.000 1.076 125 F CA -1.229 56.485 58.000 -0.477 0.000 0.937 125 F CB 1.958 40.486 39.000 -0.786 0.000 1.282 125 F HN -0.434 nan 8.300 nan 0.000 0.460 126 V N 2.392 122.094 119.914 -0.353 0.000 2.427 126 V HA 0.397 4.519 4.120 0.004 0.000 0.286 126 V C -0.820 174.952 176.094 -0.537 0.000 1.034 126 V CA -0.761 61.347 62.300 -0.320 0.000 0.893 126 V CB 1.158 32.946 31.823 -0.058 0.000 0.982 126 V HN 0.496 nan 8.190 nan 0.000 0.452 127 F N 3.439 123.259 119.950 -0.216 0.000 2.449 127 F HA 0.651 5.180 4.527 0.003 0.000 0.342 127 F C -0.063 175.499 175.800 -0.397 0.000 1.127 127 F CA -0.910 56.821 58.000 -0.448 0.000 0.975 127 F CB 1.839 40.222 39.000 -1.030 0.000 1.146 127 F HN 0.161 nan 8.300 nan 0.000 0.444 128 V N 4.223 124.093 119.914 -0.073 0.000 2.448 128 V HA 0.460 4.582 4.120 0.004 0.000 0.295 128 V C -0.459 175.500 176.094 -0.225 0.000 1.025 128 V CA -0.893 61.345 62.300 -0.104 0.000 0.859 128 V CB 1.865 33.687 31.823 -0.003 0.000 0.988 128 V HN 0.487 nan 8.190 nan 0.000 0.431 129 V N 6.817 126.497 119.914 -0.390 0.000 2.347 129 V HA 0.523 4.645 4.120 0.004 0.000 0.280 129 V C -0.153 175.714 176.094 -0.378 0.000 1.021 129 V CA -0.237 61.818 62.300 -0.408 0.000 0.847 129 V CB 1.107 32.585 31.823 -0.575 0.000 0.990 129 V HN 0.640 nan 8.190 nan 0.000 0.444 130 L N 2.669 123.817 121.223 -0.126 0.000 2.301 130 L HA 0.578 4.920 4.340 0.004 0.000 0.264 130 L C 0.321 177.354 176.870 0.271 0.000 1.016 130 L CA -0.862 53.981 54.840 0.005 0.000 0.821 130 L CB 2.109 44.146 42.059 -0.036 0.000 1.346 130 L HN 0.581 nan 8.230 nan 0.000 0.429 131 E N 1.514 121.915 120.200 0.335 0.000 2.585 131 E HA 0.014 4.366 4.350 0.004 0.000 0.252 131 E C -0.860 175.808 176.600 0.113 0.000 0.981 131 E CA -0.425 56.153 56.400 0.298 0.000 0.943 131 E CB 0.748 30.612 29.700 0.273 0.000 0.923 131 E HN 0.316 nan 8.360 nan 0.000 0.486 132 L N 5.969 127.226 121.223 0.056 0.000 2.360 132 L HA 0.165 4.507 4.340 0.004 0.000 0.276 132 L C -1.129 175.750 176.870 0.014 0.000 1.121 132 L CA -0.095 54.748 54.840 0.005 0.000 0.845 132 L CB 0.635 42.678 42.059 -0.026 0.000 1.143 132 L HN 0.637 nan 8.230 nan 0.000 0.452 133 C N 6.022 125.333 119.300 0.017 0.000 2.250 133 C HA 0.389 4.851 4.460 0.004 0.000 0.319 133 C C 1.583 176.629 174.990 0.093 0.000 1.124 133 C CA -0.638 58.430 59.018 0.083 0.000 1.527 133 C CB -0.008 27.821 27.740 0.149 0.000 2.001 133 C HN 0.898 nan 8.230 nan 0.000 0.435 134 R N 0.979 121.523 120.500 0.073 0.000 2.280 134 R HA 0.020 4.362 4.340 0.004 0.000 0.207 134 R C 1.281 177.623 176.300 0.070 0.000 1.043 134 R CA 0.626 56.760 56.100 0.056 0.000 1.006 134 R CB 0.113 30.435 30.300 0.036 0.000 0.885 134 R HN 0.517 nan 8.270 nan 0.000 0.467 135 R N 0.894 121.452 120.500 0.097 0.000 2.515 135 R HA 0.211 4.553 4.340 0.004 0.000 0.294 135 R C 0.360 176.721 176.300 0.101 0.000 1.021 135 R CA -0.142 56.014 56.100 0.092 0.000 1.081 135 R CB -0.127 30.233 30.300 0.099 0.000 1.263 135 R HN 0.220 nan 8.270 nan 0.000 0.557 136 R N -0.402 120.177 120.500 0.132 0.000 3.982 136 R HA -0.247 4.095 4.340 0.004 0.000 0.360 136 R C 0.300 176.705 176.300 0.174 0.000 0.241 136 R CA 1.888 58.086 56.100 0.163 0.000 1.177 136 R CB -1.675 28.674 30.300 0.082 0.000 1.024 136 R HN 0.457 nan 8.270 nan 0.000 0.550 137 S N -0.894 114.815 115.700 0.016 0.000 2.697 137 S HA 0.561 5.033 4.470 0.004 0.000 0.289 137 S C 0.840 175.362 174.600 -0.129 0.000 1.149 137 S CA -0.924 57.187 58.200 -0.148 0.000 0.850 137 S CB 1.810 64.767 63.200 -0.404 0.000 1.151 137 S HN 0.461 nan 8.310 nan 0.000 0.491 138 L N 0.679 121.788 121.223 -0.189 0.000 2.362 138 L HA -0.001 4.341 4.340 0.004 0.000 0.219 138 L C 2.257 179.071 176.870 -0.092 0.000 1.134 138 L CA 0.580 55.309 54.840 -0.186 0.000 0.807 138 L CB -0.607 41.308 42.059 -0.240 0.000 0.927 138 L HN 0.698 nan 8.230 nan 0.000 0.447 139 L N 0.170 121.333 121.223 -0.100 0.000 2.017 139 L HA -0.203 4.139 4.340 0.004 0.000 0.208 139 L C 2.296 179.188 176.870 0.037 0.000 1.073 139 L CA 1.872 56.693 54.840 -0.031 0.000 0.745 139 L CB -0.301 41.711 42.059 -0.077 0.000 0.894 139 L HN 0.107 nan 8.230 nan 0.000 0.432 140 E N -0.651 119.546 120.200 -0.004 0.000 2.150 140 E HA -0.179 4.173 4.350 0.004 0.000 0.193 140 E C 1.957 178.564 176.600 0.011 0.000 0.985 140 E CA 1.221 57.627 56.400 0.008 0.000 0.814 140 E CB -0.486 29.215 29.700 0.002 0.000 0.752 140 E HN 0.437 nan 8.360 nan 0.000 0.466 141 L N 0.246 121.470 121.223 0.001 0.000 2.017 141 L HA -0.200 4.142 4.340 0.004 0.000 0.208 141 L C 2.337 179.223 176.870 0.025 0.000 1.073 141 L CA 2.209 57.051 54.840 0.003 0.000 0.745 141 L CB -0.633 41.399 42.059 -0.044 0.000 0.894 141 L HN 0.266 nan 8.230 nan 0.000 0.432 142 H N -0.489 118.556 119.070 -0.042 0.000 2.352 142 H HA -0.167 4.391 4.556 0.004 0.000 0.299 142 H C 2.122 177.447 175.328 -0.005 0.000 1.097 142 H CA 2.197 58.235 56.048 -0.018 0.000 1.311 142 H CB -0.036 29.716 29.762 -0.016 0.000 1.377 142 H HN 0.348 nan 8.280 nan 0.000 0.504 143 K N -0.527 119.805 120.400 -0.114 0.000 2.097 143 K HA -0.146 4.176 4.320 0.004 0.000 0.206 143 K C 2.369 178.887 176.600 -0.138 0.000 1.049 143 K CA 1.285 57.482 56.287 -0.151 0.000 0.933 143 K CB 0.022 32.514 32.500 -0.012 0.000 0.717 143 K HN 0.126 nan 8.250 nan 0.000 0.442 144 R N 0.896 121.346 120.500 -0.084 0.000 2.075 144 R HA 0.059 4.401 4.340 0.004 0.000 0.226 144 R C 1.759 178.019 176.300 -0.066 0.000 1.114 144 R CA 1.386 57.451 56.100 -0.058 0.000 0.972 144 R CB 0.172 30.457 30.300 -0.025 0.000 0.869 144 R HN -0.030 nan 8.270 nan 0.000 0.437 145 R N 0.143 120.601 120.500 -0.069 0.000 2.254 145 R HA 0.182 4.524 4.340 0.004 0.000 0.193 145 R C 0.315 176.578 176.300 -0.062 0.000 0.929 145 R CA -0.093 55.983 56.100 -0.040 0.000 1.038 145 R CB 0.125 30.431 30.300 0.011 0.000 1.009 145 R HN 0.048 nan 8.270 nan 0.000 0.512 146 K N 0.074 120.382 120.400 -0.152 0.000 1.844 146 K HA -0.236 4.086 4.320 0.004 0.000 0.160 146 K C 0.258 176.861 176.600 0.005 0.000 1.448 146 K CA 1.641 57.830 56.287 -0.163 0.000 0.446 146 K CB -1.765 30.663 32.500 -0.121 0.000 0.635 146 K HN 0.310 nan 8.250 nan 0.000 0.848 147 A N 2.044 124.884 122.820 0.034 0.000 2.546 147 A HA 0.324 4.646 4.320 0.004 0.000 0.243 147 A C 0.742 178.371 177.584 0.075 0.000 1.063 147 A CA 0.309 52.387 52.037 0.068 0.000 0.757 147 A CB -0.367 18.669 19.000 0.061 0.000 0.991 147 A HN 0.313 nan 8.150 nan 0.000 0.503 148 L N 1.654 122.941 121.223 0.106 0.000 2.431 148 L HA 0.433 4.776 4.340 0.004 0.000 0.260 148 L C 1.374 178.324 176.870 0.133 0.000 1.098 148 L CA -0.673 54.248 54.840 0.135 0.000 0.800 148 L CB 1.201 43.379 42.059 0.199 0.000 1.210 148 L HN 0.904 nan 8.230 nan 0.000 0.465 149 T N -3.301 111.347 114.554 0.157 0.000 2.856 149 T HA 0.012 4.364 4.350 0.004 0.000 0.306 149 T C 0.852 175.650 174.700 0.163 0.000 1.062 149 T CA -0.357 61.845 62.100 0.170 0.000 1.083 149 T CB 1.118 70.137 68.868 0.251 0.000 0.984 149 T HN 0.739 nan 8.240 nan 0.000 0.542 150 E N 1.141 121.416 120.200 0.125 0.000 2.077 150 E HA -0.067 4.285 4.350 0.004 0.000 0.193 150 E C -0.784 175.815 176.600 -0.002 0.000 0.989 150 E CA 0.976 57.429 56.400 0.088 0.000 0.800 150 E CB -0.888 28.846 29.700 0.057 0.000 0.746 150 E HN 0.595 nan 8.360 nan 0.000 0.452 151 P HA -0.131 nan 4.420 nan 0.000 0.217 151 P C 0.543 177.755 177.300 -0.147 0.000 1.150 151 P CA 1.243 64.176 63.100 -0.279 0.000 0.832 151 P CB 0.033 31.336 31.700 -0.662 0.000 0.787 152 E N -0.220 120.028 120.200 0.079 0.000 2.077 152 E HA -0.172 4.180 4.350 0.004 0.000 0.193 152 E C 2.114 178.830 176.600 0.193 0.000 0.989 152 E CA 1.314 57.785 56.400 0.119 0.000 0.800 152 E CB -0.596 29.250 29.700 0.243 0.000 0.746 152 E HN 0.143 nan 8.360 nan 0.000 0.452 153 A N 1.469 124.426 122.820 0.229 0.000 1.902 153 A HA -0.204 4.118 4.320 0.004 0.000 0.217 153 A C 2.063 179.814 177.584 0.278 0.000 1.181 153 A CA 1.321 53.530 52.037 0.287 0.000 0.623 153 A CB -0.399 18.753 19.000 0.252 0.000 0.818 153 A HN 0.080 nan 8.150 nan 0.000 0.443 154 R N -2.134 118.442 120.500 0.126 0.000 2.083 154 R HA -0.179 4.163 4.340 0.004 0.000 0.237 154 R C 2.179 178.583 176.300 0.173 0.000 1.137 154 R CA 1.780 57.907 56.100 0.046 0.000 0.951 154 R CB -0.625 29.474 30.300 -0.334 0.000 0.851 154 R HN 0.717 nan 8.270 nan 0.000 0.434 155 Y N 0.484 120.728 120.300 -0.094 0.000 2.097 155 Y HA -0.333 4.219 4.550 0.004 0.000 0.282 155 Y C 1.889 177.720 175.900 -0.116 0.000 1.152 155 Y CA 1.692 59.680 58.100 -0.188 0.000 1.136 155 Y CB -0.407 37.827 38.460 -0.376 0.000 0.975 155 Y HN -0.002 nan 8.280 nan 0.000 0.498 156 Y N -0.261 120.122 120.300 0.139 0.000 2.220 156 Y HA -0.157 4.395 4.550 0.003 0.000 0.291 156 Y C 2.432 178.314 175.900 -0.031 0.000 1.129 156 Y CA 1.390 59.502 58.100 0.019 0.000 1.161 156 Y CB -0.866 37.682 38.460 0.147 0.000 0.997 156 Y HN 0.119 nan 8.280 nan 0.000 0.522 157 L N -0.359 121.022 121.223 0.264 0.000 2.131 157 L HA -0.234 4.108 4.340 0.004 0.000 0.210 157 L C 2.670 179.611 176.870 0.119 0.000 1.092 157 L CA 1.358 56.346 54.840 0.246 0.000 0.759 157 L CB -0.418 41.903 42.059 0.436 0.000 0.903 157 L HN 0.143 nan 8.230 nan 0.000 0.435 158 R N -0.003 120.541 120.500 0.073 0.000 2.081 158 R HA -0.200 4.142 4.340 0.004 0.000 0.235 158 R C 2.265 178.394 176.300 -0.285 0.000 1.131 158 R CA 1.657 57.626 56.100 -0.219 0.000 0.960 158 R CB -0.082 30.093 30.300 -0.207 0.000 0.856 158 R HN 0.460 nan 8.270 nan 0.000 0.436 159 Q N 0.015 119.593 119.800 -0.370 0.000 2.123 159 Q HA -0.109 4.233 4.340 0.004 0.000 0.199 159 Q C 2.262 178.045 176.000 -0.363 0.000 0.966 159 Q CA 1.439 56.869 55.803 -0.622 0.000 0.845 159 Q CB -0.049 28.177 28.738 -0.853 0.000 0.907 159 Q HN 0.422 nan 8.270 nan 0.000 0.439 160 I N 0.286 120.749 120.570 -0.178 0.000 2.163 160 I HA -0.290 3.882 4.170 0.004 0.000 0.243 160 I C 2.260 178.313 176.117 -0.106 0.000 1.085 160 I CA 1.017 62.260 61.300 -0.096 0.000 1.347 160 I CB -0.347 37.623 38.000 -0.051 0.000 1.044 160 I HN 0.030 nan 8.210 nan 0.000 0.408 161 V N 0.950 120.787 119.914 -0.130 0.000 2.343 161 V HA -0.261 3.861 4.120 0.004 0.000 0.247 161 V C 2.392 178.403 176.094 -0.139 0.000 1.051 161 V CA 1.668 63.877 62.300 -0.152 0.000 1.036 161 V CB -0.477 31.218 31.823 -0.213 0.000 0.654 161 V HN 0.356 nan 8.190 nan 0.000 0.451 162 L N 0.334 121.489 121.223 -0.112 0.000 2.042 162 L HA -0.128 4.215 4.340 0.004 0.000 0.210 162 L C 2.658 179.515 176.870 -0.023 0.000 1.076 162 L CA 1.883 56.722 54.840 -0.003 0.000 0.749 162 L CB -1.213 40.934 42.059 0.146 0.000 0.893 162 L HN 0.473 nan 8.230 nan 0.000 0.432 163 G N -1.164 107.647 108.800 0.018 0.000 2.421 163 G HA2 -0.308 3.654 3.960 0.004 0.000 0.216 163 G HA3 -0.308 3.654 3.960 0.004 0.000 0.216 163 G C 1.768 176.644 174.900 -0.040 0.000 1.171 163 G CA 0.879 45.964 45.100 -0.025 0.000 0.775 163 G HN 0.453 nan 8.290 nan 0.000 0.543 164 C N 0.084 119.332 119.300 -0.086 0.000 2.440 164 C HA 0.014 4.476 4.460 0.004 0.000 0.278 164 C C 2.913 177.736 174.990 -0.280 0.000 1.295 164 C CA 1.290 60.196 59.018 -0.185 0.000 1.738 164 C CB -0.960 26.620 27.740 -0.266 0.000 1.987 164 C HN 0.564 nan 8.230 nan 0.000 0.492 165 Q N -1.256 118.425 119.800 -0.199 0.000 2.061 165 Q HA -0.249 4.093 4.340 0.004 0.000 0.204 165 Q C 1.999 177.950 176.000 -0.081 0.000 0.984 165 Q CA 2.317 58.032 55.803 -0.148 0.000 0.846 165 Q CB -0.439 28.247 28.738 -0.086 0.000 0.902 165 Q HN 0.892 nan 8.270 nan 0.000 0.421 166 Y N 1.073 121.244 120.300 -0.215 0.000 2.165 166 Y HA -0.244 4.308 4.550 0.003 0.000 0.286 166 Y C 1.742 177.607 175.900 -0.058 0.000 1.155 166 Y CA 1.414 59.395 58.100 -0.198 0.000 1.164 166 Y CB -0.201 37.936 38.460 -0.539 0.000 0.978 166 Y HN 0.032 nan 8.280 nan 0.000 0.513 167 L N -0.866 120.328 121.223 -0.047 0.000 2.017 167 L HA -0.284 4.059 4.340 0.004 0.000 0.208 167 L C 2.495 179.429 176.870 0.107 0.000 1.073 167 L CA 1.963 56.831 54.840 0.048 0.000 0.745 167 L CB -0.910 41.322 42.059 0.288 0.000 0.894 167 L HN 0.381 nan 8.230 nan 0.000 0.432 168 H N -0.276 118.754 119.070 -0.068 0.000 2.389 168 H HA -0.128 4.430 4.556 0.003 0.000 0.299 168 H C 2.360 177.508 175.328 -0.299 0.000 1.081 168 H CA 1.021 56.959 56.048 -0.184 0.000 1.345 168 H CB 0.115 29.695 29.762 -0.305 0.000 1.393 168 H HN 0.334 nan 8.280 nan 0.000 0.520 169 R N 1.013 121.445 120.500 -0.112 0.000 2.237 169 R HA -0.040 4.302 4.340 0.004 0.000 0.219 169 R C 0.618 176.821 176.300 -0.161 0.000 1.080 169 R CA 1.114 57.124 56.100 -0.150 0.000 0.995 169 R CB -0.002 30.231 30.300 -0.111 0.000 0.875 169 R HN 0.235 nan 8.270 nan 0.000 0.462 170 N N 1.175 119.750 118.700 -0.209 0.000 2.279 170 N HA 0.110 4.852 4.740 0.004 0.000 0.226 170 N C -0.516 174.963 175.510 -0.052 0.000 1.126 170 N CA -0.087 52.852 53.050 -0.186 0.000 0.846 170 N CB 0.474 38.746 38.487 -0.360 0.000 1.050 170 N HN 0.210 nan 8.380 nan 0.000 0.502 171 R N -0.458 120.066 120.500 0.040 0.000 3.641 171 R HA -0.121 4.221 4.340 0.004 0.000 0.286 171 R C -0.791 175.638 176.300 0.215 0.000 1.153 171 R CA 0.302 56.538 56.100 0.227 0.000 0.775 171 R CB -2.187 28.196 30.300 0.139 0.000 1.215 171 R HN -0.043 nan 8.270 nan 0.000 0.474 172 V N 1.956 122.004 119.914 0.224 0.000 2.435 172 V HA 0.453 4.575 4.120 0.004 0.000 0.290 172 V C 0.613 176.879 176.094 0.286 0.000 1.030 172 V CA -0.560 61.847 62.300 0.178 0.000 0.881 172 V CB 1.919 33.830 31.823 0.147 0.000 0.983 172 V HN 0.132 nan 8.190 nan 0.000 0.445 173 I N 4.313 124.954 120.570 0.118 0.000 2.321 173 I HA 0.350 4.522 4.170 0.004 0.000 0.291 173 I C 1.279 177.514 176.117 0.196 0.000 0.998 173 I CA -0.513 60.865 61.300 0.130 0.000 1.227 173 I CB 1.143 39.079 38.000 -0.108 0.000 1.368 173 I HN 0.718 nan 8.210 nan 0.000 0.466 174 H N 7.430 126.607 119.070 0.180 0.000 2.333 174 H HA 0.029 4.587 4.556 0.003 0.000 0.302 174 H C 0.948 176.285 175.328 0.014 0.000 1.075 174 H CA 1.672 57.767 56.048 0.079 0.000 1.348 174 H CB 0.467 30.228 29.762 -0.002 0.000 1.393 174 H HN 0.642 nan 8.280 nan 0.000 0.509 175 R N -0.650 119.983 120.500 0.220 0.000 3.840 175 R HA -0.172 4.170 4.340 0.004 0.000 0.464 175 R C -0.392 175.977 176.300 0.115 0.000 0.986 175 R CA 1.203 57.364 56.100 0.101 0.000 1.305 175 R CB -1.648 28.655 30.300 0.006 0.000 1.950 175 R HN 0.341 nan 8.270 nan 0.000 0.526 176 D N 0.421 121.012 120.400 0.319 0.000 2.865 176 D HA 0.243 4.885 4.640 0.004 0.000 0.347 176 D C -0.525 175.894 176.300 0.198 0.000 1.498 176 D CA -0.176 53.941 54.000 0.194 0.000 0.787 176 D CB 0.349 41.184 40.800 0.058 0.000 1.190 176 D HN 0.106 nan 8.370 nan 0.000 0.445 177 L N 2.010 123.287 121.223 0.090 0.000 2.418 177 L HA 0.261 4.604 4.340 0.004 0.000 0.274 177 L C 0.551 177.443 176.870 0.036 0.000 1.135 177 L CA 0.434 55.193 54.840 -0.136 0.000 0.870 177 L CB 0.266 42.229 42.059 -0.159 0.000 1.154 177 L HN 0.087 nan 8.230 nan 0.000 0.462 178 K N 2.149 122.526 120.400 -0.039 0.000 2.579 178 K HA 0.377 4.699 4.320 0.004 0.000 0.284 178 K C 0.239 176.786 176.600 -0.089 0.000 0.990 178 K CA -1.014 55.261 56.287 -0.022 0.000 0.880 178 K CB 1.151 33.515 32.500 -0.226 0.000 1.488 178 K HN 0.205 nan 8.250 nan 0.000 0.425 179 L N 0.664 121.843 121.223 -0.072 0.000 2.081 179 L HA -0.142 4.200 4.340 0.004 0.000 0.212 179 L C 2.236 178.970 176.870 -0.227 0.000 1.080 179 L CA 2.136 56.897 54.840 -0.132 0.000 0.754 179 L CB -0.733 41.250 42.059 -0.126 0.000 0.893 179 L HN 1.071 nan 8.230 nan 0.000 0.433 180 G N -0.665 107.994 108.800 -0.235 0.000 2.509 180 G HA2 -0.185 3.777 3.960 0.004 0.000 0.218 180 G HA3 -0.185 3.777 3.960 0.004 0.000 0.218 180 G C 1.151 175.749 174.900 -0.503 0.000 1.124 180 G CA 0.371 45.295 45.100 -0.293 0.000 0.776 180 G HN 0.333 nan 8.290 nan 0.000 0.547 181 N N -0.127 118.318 118.700 -0.426 0.000 2.214 181 N HA 0.204 4.946 4.740 0.004 0.000 0.214 181 N C -0.203 175.064 175.510 -0.405 0.000 1.132 181 N CA 0.011 52.822 53.050 -0.400 0.000 0.856 181 N CB 0.707 39.123 38.487 -0.118 0.000 1.020 181 N HN 0.196 nan 8.380 nan 0.000 0.509 182 L N 1.196 122.129 121.223 -0.482 0.000 2.356 182 L HA 0.443 4.785 4.340 0.004 0.000 0.264 182 L C -0.614 176.089 176.870 -0.279 0.000 1.029 182 L CA -0.573 54.117 54.840 -0.249 0.000 0.897 182 L CB 0.157 42.110 42.059 -0.176 0.000 1.256 182 L HN -0.161 nan 8.230 nan 0.000 0.444 183 F N 2.556 122.530 119.950 0.040 0.000 2.380 183 F HA 0.468 4.997 4.527 0.004 0.000 0.325 183 F C 0.327 176.178 175.800 0.084 0.000 1.136 183 F CA -0.367 57.669 58.000 0.059 0.000 1.171 183 F CB 0.871 39.922 39.000 0.086 0.000 1.230 183 F HN 0.159 nan 8.300 nan 0.000 0.554 184 L N 1.991 123.377 121.223 0.271 0.000 2.356 184 L HA 0.366 4.708 4.340 0.004 0.000 0.277 184 L C -0.105 176.889 176.870 0.206 0.000 0.996 184 L CA -0.777 54.196 54.840 0.221 0.000 0.822 184 L CB 1.603 43.765 42.059 0.171 0.000 1.256 184 L HN 0.741 nan 8.230 nan 0.000 0.413 185 N N 1.221 120.038 118.700 0.196 0.000 2.366 185 N HA 0.109 4.851 4.740 0.004 0.000 0.277 185 N C 0.390 175.977 175.510 0.128 0.000 1.275 185 N CA -0.749 52.390 53.050 0.147 0.000 0.964 185 N CB 1.007 39.572 38.487 0.130 0.000 1.167 185 N HN 0.559 nan 8.380 nan 0.000 0.568 186 E N -0.670 119.586 120.200 0.093 0.000 2.171 186 E HA -0.180 4.172 4.350 0.004 0.000 0.197 186 E C 0.190 176.842 176.600 0.087 0.000 0.997 186 E CA 1.259 57.705 56.400 0.076 0.000 0.810 186 E CB -0.020 29.710 29.700 0.050 0.000 0.738 186 E HN 0.498 nan 8.360 nan 0.000 0.467 187 D N -0.273 120.190 120.400 0.105 0.000 2.325 187 D HA 0.068 4.710 4.640 0.004 0.000 0.225 187 D C 0.231 176.630 176.300 0.165 0.000 1.096 187 D CA 0.130 54.199 54.000 0.114 0.000 0.844 187 D CB 0.251 41.119 40.800 0.112 0.000 0.925 187 D HN 0.126 nan 8.370 nan 0.000 0.513 188 L N 0.497 121.836 121.223 0.193 0.000 3.737 188 L HA -0.256 4.086 4.340 0.004 0.000 0.418 188 L C -0.082 177.037 176.870 0.414 0.000 1.216 188 L CA 0.795 55.812 54.840 0.295 0.000 0.915 188 L CB -1.659 40.560 42.059 0.267 0.000 1.834 188 L HN 0.109 nan 8.230 nan 0.000 0.943 189 E N 0.015 120.410 120.200 0.325 0.000 2.283 189 E HA 0.439 4.791 4.350 0.004 0.000 0.278 189 E C 0.079 176.874 176.600 0.325 0.000 1.027 189 E CA -0.743 55.858 56.400 0.336 0.000 0.843 189 E CB 2.147 32.019 29.700 0.285 0.000 1.062 189 E HN 0.039 nan 8.360 nan 0.000 0.401 190 V N 4.249 124.344 119.914 0.302 0.000 2.555 190 V HA 0.071 4.193 4.120 0.004 0.000 0.286 190 V C 0.126 176.419 176.094 0.333 0.000 1.044 190 V CA -0.012 62.438 62.300 0.250 0.000 1.026 190 V CB 0.581 32.471 31.823 0.111 0.000 0.981 190 V HN 0.516 nan 8.190 nan 0.000 0.480 191 K N 5.683 126.264 120.400 0.301 0.000 2.559 191 K HA 0.509 4.831 4.320 0.004 0.000 0.249 191 K C -0.699 176.106 176.600 0.342 0.000 0.958 191 K CA -0.469 56.017 56.287 0.332 0.000 0.901 191 K CB 2.098 34.791 32.500 0.323 0.000 1.124 191 K HN 0.504 nan 8.250 nan 0.000 0.437 192 I N 2.082 122.815 120.570 0.272 0.000 2.598 192 I HA 0.085 4.257 4.170 0.004 0.000 0.284 192 I C 1.055 177.344 176.117 0.287 0.000 1.140 192 I CA 0.463 61.866 61.300 0.171 0.000 1.420 192 I CB 0.632 38.683 38.000 0.084 0.000 1.387 192 I HN 0.644 nan 8.210 nan 0.000 0.553 193 G N 3.377 112.348 108.800 0.285 0.000 3.176 193 G HA2 0.343 4.305 3.960 0.004 0.000 0.272 193 G HA3 0.343 4.305 3.960 0.004 0.000 0.272 193 G C -0.798 174.178 174.900 0.127 0.000 1.349 193 G CA -0.382 44.928 45.100 0.350 0.000 0.953 193 G HN 0.586 nan 8.290 nan 0.000 0.559 194 D N -1.464 119.063 120.400 0.212 0.000 3.278 194 D HA -0.173 4.469 4.640 0.004 0.000 0.233 194 D C -0.152 176.009 176.300 -0.231 0.000 1.149 194 D CA 0.267 54.326 54.000 0.098 0.000 0.957 194 D CB -0.977 39.904 40.800 0.134 0.000 0.913 194 D HN 0.245 nan 8.370 nan 0.000 0.409 195 F N 0.263 120.164 119.950 -0.082 0.000 2.696 195 F HA 0.286 4.816 4.527 0.005 0.000 0.296 195 F C 2.286 177.980 175.800 -0.177 0.000 1.181 195 F CA 0.335 58.197 58.000 -0.230 0.000 1.411 195 F CB 0.334 39.215 39.000 -0.198 0.000 1.014 195 F HN 0.364 nan 8.300 nan 0.000 0.512 196 G N -0.129 108.631 108.800 -0.065 0.000 2.448 196 G HA2 -0.151 3.811 3.960 0.004 0.000 0.219 196 G HA3 -0.151 3.811 3.960 0.004 0.000 0.219 196 G C 1.388 176.226 174.900 -0.103 0.000 1.127 196 G CA 0.551 45.612 45.100 -0.065 0.000 0.766 196 G HN 0.428 nan 8.290 nan 0.000 0.552 197 L N 0.183 121.312 121.223 -0.157 0.000 2.766 197 L HA 0.415 4.757 4.340 0.004 0.000 0.242 197 L C 1.464 178.266 176.870 -0.114 0.000 1.136 197 L CA -0.479 54.285 54.840 -0.127 0.000 0.933 197 L CB 0.282 42.271 42.059 -0.117 0.000 1.241 197 L HN 0.183 nan 8.230 nan 0.000 0.522 198 A N 0.110 122.854 122.820 -0.126 0.000 2.366 198 A HA 0.483 4.805 4.320 0.004 0.000 0.249 198 A C 0.164 177.740 177.584 -0.014 0.000 1.084 198 A CA 0.375 52.385 52.037 -0.045 0.000 0.794 198 A CB 0.682 19.751 19.000 0.116 0.000 1.034 198 A HN 0.096 nan 8.150 nan 0.000 0.491 199 T N 0.443 114.990 114.554 -0.011 0.000 2.894 199 T HA 0.462 4.814 4.350 0.004 0.000 0.309 199 T C -1.192 173.470 174.700 -0.063 0.000 1.208 199 T CA -0.757 61.315 62.100 -0.048 0.000 1.016 199 T CB 1.017 69.839 68.868 -0.077 0.000 1.192 199 T HN 0.545 nan 8.240 nan 0.000 0.491 200 K N 2.863 123.218 120.400 -0.076 0.000 2.213 200 K HA 0.480 4.802 4.320 0.004 0.000 0.270 200 K C -0.700 175.819 176.600 -0.134 0.000 1.002 200 K CA -0.505 55.736 56.287 -0.077 0.000 0.868 200 K CB 1.647 34.116 32.500 -0.051 0.000 1.093 200 K HN 0.490 nan 8.250 nan 0.000 0.454 201 V N 4.978 124.791 119.914 -0.169 0.000 2.415 201 V HA 0.011 4.134 4.120 0.004 0.000 0.267 201 V C 1.292 177.304 176.094 -0.136 0.000 1.042 201 V CA 0.244 62.398 62.300 -0.244 0.000 1.000 201 V CB 0.715 32.358 31.823 -0.300 0.000 1.015 201 V HN 0.674 nan 8.190 nan 0.000 0.478 202 E N 4.235 124.339 120.200 -0.160 0.000 2.400 202 E HA 0.091 4.443 4.350 0.004 0.000 0.195 202 E C -0.298 176.372 176.600 0.116 0.000 1.012 202 E CA 0.528 56.928 56.400 0.001 0.000 0.875 202 E CB 0.488 30.237 29.700 0.081 0.000 0.859 202 E HN 0.860 nan 8.360 nan 0.000 0.498 203 Y N -2.303 117.982 120.300 -0.026 0.000 2.592 203 Y HA 0.447 4.999 4.550 0.003 0.000 0.334 203 Y C -1.024 174.873 175.900 -0.006 0.000 1.136 203 Y CA -1.677 56.414 58.100 -0.015 0.000 1.042 203 Y CB 0.400 38.847 38.460 -0.023 0.000 1.325 203 Y HN -0.386 nan 8.280 nan 0.000 0.457 204 D N 1.941 122.432 120.400 0.152 0.000 2.472 204 D HA 0.385 5.028 4.640 0.004 0.000 0.248 204 D C 1.141 177.492 176.300 0.085 0.000 1.174 204 D CA 2.580 56.632 54.000 0.087 0.000 0.883 204 D CB 0.776 41.633 40.800 0.094 0.000 1.149 204 D HN 1.148 nan 8.370 nan 0.000 0.488 205 G N 2.908 111.703 108.800 -0.010 0.000 2.175 205 G HA2 -0.301 3.661 3.960 0.004 0.000 0.244 205 G HA3 -0.301 3.661 3.960 0.004 0.000 0.244 205 G C 0.402 175.230 174.900 -0.120 0.000 0.982 205 G CA 0.159 45.249 45.100 -0.017 0.000 0.641 205 G HN 0.614 nan 8.290 nan 0.000 0.527 206 E N 0.870 120.830 120.200 -0.400 0.000 2.415 206 E HA 0.282 4.634 4.350 0.004 0.000 0.263 206 E C 0.140 176.508 176.600 -0.386 0.000 0.995 206 E CA -0.220 55.781 56.400 -0.666 0.000 0.915 206 E CB 0.304 29.250 29.700 -1.257 0.000 0.951 206 E HN 0.175 nan 8.360 nan 0.000 0.449 207 R N 4.069 124.408 120.500 -0.268 0.000 2.295 207 R HA 0.273 4.615 4.340 0.004 0.000 0.324 207 R C -0.489 175.617 176.300 -0.324 0.000 0.968 207 R CA -0.877 55.061 56.100 -0.269 0.000 0.837 207 R CB 1.053 31.255 30.300 -0.163 0.000 1.133 207 R HN 0.392 nan 8.270 nan 0.000 0.450 208 K N 2.817 122.914 120.400 -0.504 0.000 2.368 208 K HA 0.108 4.430 4.320 0.004 0.000 0.282 208 K C 0.792 177.105 176.600 -0.478 0.000 1.035 208 K CA -0.220 55.739 56.287 -0.547 0.000 0.973 208 K CB 1.015 33.052 32.500 -0.772 0.000 0.957 208 K HN 0.232 nan 8.250 nan 0.000 0.474 209 K N 0.727 120.990 120.400 -0.227 0.000 2.354 209 K HA 0.157 4.479 4.320 0.004 0.000 0.194 209 K C 0.295 176.877 176.600 -0.029 0.000 1.038 209 K CA 0.072 56.296 56.287 -0.104 0.000 1.052 209 K CB 0.680 33.136 32.500 -0.073 0.000 0.861 209 K HN 0.219 nan 8.250 nan 0.000 0.535 210 V N 1.607 121.511 119.914 -0.017 0.000 2.709 210 V HA 0.427 4.549 4.120 0.004 0.000 0.308 210 V C -1.072 175.073 176.094 0.084 0.000 1.062 210 V CA -0.894 61.419 62.300 0.023 0.000 0.901 210 V CB 2.698 34.518 31.823 -0.006 0.000 1.003 210 V HN 0.025 nan 8.190 nan 0.000 0.425 211 L N 4.968 126.229 121.223 0.063 0.000 2.427 211 L HA 0.504 4.846 4.340 0.004 0.000 0.264 211 L C -0.568 176.300 176.870 -0.003 0.000 0.989 211 L CA -0.250 54.608 54.840 0.030 0.000 0.865 211 L CB 1.073 43.108 42.059 -0.041 0.000 1.209 211 L HN 0.821 nan 8.230 nan 0.000 0.430 212 C N 5.448 124.756 119.300 0.013 0.000 2.158 212 C HA 0.850 5.313 4.460 0.004 0.000 0.350 212 C C 0.722 175.698 174.990 -0.023 0.000 1.064 212 C CA 0.603 59.634 59.018 0.023 0.000 1.507 212 C CB -1.745 26.055 27.740 0.100 0.000 1.934 212 C HN 1.010 nan 8.230 nan 0.000 0.479 213 G N 3.419 112.199 108.800 -0.033 0.000 2.320 213 G HA2 0.378 4.340 3.960 0.004 0.000 0.297 213 G HA3 0.378 4.340 3.960 0.004 0.000 0.297 213 G C -0.970 173.904 174.900 -0.043 0.000 1.344 213 G CA -0.374 44.695 45.100 -0.052 0.000 0.851 213 G HN 0.395 nan 8.290 nan 0.000 0.567 214 T N 2.990 117.522 114.554 -0.037 0.000 3.155 214 T HA 0.585 4.937 4.350 0.004 0.000 0.384 214 T C -2.344 172.342 174.700 -0.023 0.000 1.351 214 T CA -0.607 61.487 62.100 -0.009 0.000 1.198 214 T CB 1.274 70.154 68.868 0.021 0.000 1.106 214 T HN 0.474 nan 8.240 nan 0.000 0.564 215 P HA 0.278 nan 4.420 nan 0.000 0.274 215 P C 0.980 178.264 177.300 -0.027 0.000 1.246 215 P CA -0.601 62.476 63.100 -0.038 0.000 0.795 215 P CB 1.004 32.682 31.700 -0.037 0.000 1.006 216 N N 0.156 118.800 118.700 -0.093 0.000 2.083 216 N HA -0.111 4.631 4.740 0.004 0.000 0.190 216 N C -0.117 175.342 175.510 -0.084 0.000 1.047 216 N CA 0.872 53.800 53.050 -0.203 0.000 0.845 216 N CB -0.088 38.101 38.487 -0.497 0.000 1.025 216 N HN 0.327 nan 8.380 nan 0.000 0.428 217 Y N 1.539 121.889 120.300 0.083 0.000 2.767 217 Y HA 0.340 4.892 4.550 0.003 0.000 0.354 217 Y C 0.040 176.077 175.900 0.228 0.000 1.292 217 Y CA -0.599 57.601 58.100 0.168 0.000 1.749 217 Y CB -0.518 38.008 38.460 0.110 0.000 1.841 217 Y HN 0.129 nan 8.280 nan 0.000 0.454 218 I N 1.934 122.637 120.570 0.221 0.000 2.452 218 I HA 0.376 4.548 4.170 0.004 0.000 0.287 218 I C 0.491 176.375 176.117 -0.389 0.000 1.079 218 I CA -0.366 60.893 61.300 -0.069 0.000 1.387 218 I CB 0.390 38.275 38.000 -0.193 0.000 1.404 218 I HN 0.476 nan 8.210 nan 0.000 0.522 219 A N 9.755 132.193 122.820 -0.638 0.000 2.483 219 A HA 0.278 4.600 4.320 0.004 0.000 0.238 219 A C -1.528 175.471 177.584 -0.975 0.000 1.070 219 A CA -0.954 50.332 52.037 -1.252 0.000 0.770 219 A CB -0.297 18.312 19.000 -0.653 0.000 1.008 219 A HN 0.706 nan 8.150 nan 0.000 0.497 220 P HA -0.195 nan 4.420 nan 0.000 0.220 220 P C 1.007 178.047 177.300 -0.432 0.000 1.148 220 P CA 1.543 64.240 63.100 -0.671 0.000 0.803 220 P CB 0.075 31.423 31.700 -0.586 0.000 0.782 221 E N 0.239 120.210 120.200 -0.380 0.000 2.274 221 E HA -0.055 4.298 4.350 0.004 0.000 0.194 221 E C 1.853 178.327 176.600 -0.211 0.000 0.996 221 E CA 0.813 57.077 56.400 -0.226 0.000 0.840 221 E CB -1.291 28.325 29.700 -0.141 0.000 0.772 221 E HN 0.098 nan 8.360 nan 0.000 0.491 222 V N 1.921 121.635 119.914 -0.334 0.000 2.270 222 V HA -0.218 3.904 4.120 0.004 0.000 0.245 222 V C 2.687 178.601 176.094 -0.299 0.000 1.043 222 V CA 1.386 63.467 62.300 -0.365 0.000 1.014 222 V CB -0.586 30.912 31.823 -0.543 0.000 0.645 222 V HN 0.168 nan 8.190 nan 0.000 0.447 223 L N 0.977 121.977 121.223 -0.372 0.000 2.079 223 L HA -0.165 4.177 4.340 0.004 0.000 0.210 223 L C 2.523 179.247 176.870 -0.243 0.000 1.081 223 L CA 1.981 56.596 54.840 -0.374 0.000 0.752 223 L CB -0.532 41.257 42.059 -0.450 0.000 0.896 223 L HN 0.572 nan 8.230 nan 0.000 0.433 224 S N -1.213 114.365 115.700 -0.205 0.000 2.562 224 S HA -0.031 4.441 4.470 0.004 0.000 0.221 224 S C 0.731 175.269 174.600 -0.103 0.000 0.975 224 S CA -0.233 57.885 58.200 -0.137 0.000 0.918 224 S CB -0.171 62.953 63.200 -0.126 0.000 0.772 224 S HN 0.373 nan 8.310 nan 0.000 0.531 225 K N 0.739 121.075 120.400 -0.106 0.000 3.244 225 K HA -0.156 4.166 4.320 0.004 0.000 0.270 225 K C -0.054 176.517 176.600 -0.049 0.000 1.016 225 K CA 0.806 57.054 56.287 -0.065 0.000 0.754 225 K CB -1.465 30.998 32.500 -0.061 0.000 1.326 225 K HN 0.474 nan 8.250 nan 0.000 0.465 226 K N 0.330 120.701 120.400 -0.048 0.000 2.374 226 K HA 0.129 4.451 4.320 0.004 0.000 0.202 226 K C 0.550 177.127 176.600 -0.039 0.000 1.040 226 K CA 0.415 56.675 56.287 -0.044 0.000 1.085 226 K CB 1.377 33.846 32.500 -0.052 0.000 0.873 226 K HN 0.572 nan 8.250 nan 0.000 0.539 227 G N 2.429 111.214 108.800 -0.026 0.000 3.055 227 G HA2 -0.160 3.802 3.960 0.004 0.000 0.686 227 G HA3 -0.160 3.802 3.960 0.004 0.000 0.686 227 G C -1.003 173.878 174.900 -0.033 0.000 1.087 227 G CA -0.698 44.361 45.100 -0.069 0.000 0.779 227 G HN 0.541 nan 8.290 nan 0.000 0.599 228 H N -0.735 118.254 119.070 -0.134 0.000 2.946 228 H HA 0.925 5.483 4.556 0.004 0.000 0.365 228 H C 0.216 175.431 175.328 -0.189 0.000 1.197 228 H CA -0.342 55.618 56.048 -0.147 0.000 1.131 228 H CB 1.786 31.456 29.762 -0.152 0.000 1.849 228 H HN 1.086 nan 8.280 nan 0.000 0.555 229 S N -0.566 115.090 115.700 -0.074 0.000 3.576 229 S HA 0.224 4.696 4.470 0.004 0.000 0.321 229 S C 0.116 174.591 174.600 -0.208 0.000 1.174 229 S CA -0.634 57.397 58.200 -0.282 0.000 1.102 229 S CB -0.206 62.822 63.200 -0.287 0.000 1.467 229 S HN 0.446 nan 8.310 nan 0.000 0.701 230 F N 1.984 121.850 119.950 -0.139 0.000 2.236 230 F HA -0.043 4.486 4.527 0.003 0.000 0.302 230 F C 2.132 177.924 175.800 -0.013 0.000 1.073 230 F CA 1.681 59.530 58.000 -0.251 0.000 1.336 230 F CB -0.625 38.117 39.000 -0.430 0.000 1.040 230 F HN 0.509 nan 8.300 nan 0.000 0.507 231 E N 0.023 120.341 120.200 0.197 0.000 2.265 231 E HA -0.140 4.212 4.350 0.004 0.000 0.196 231 E C 2.395 179.109 176.600 0.190 0.000 0.996 231 E CA 1.149 57.664 56.400 0.192 0.000 0.832 231 E CB -0.562 29.218 29.700 0.134 0.000 0.756 231 E HN 0.424 nan 8.360 nan 0.000 0.491 232 V N -0.595 119.402 119.914 0.138 0.000 2.594 232 V HA -0.225 3.897 4.120 0.004 0.000 0.253 232 V C 1.312 177.533 176.094 0.212 0.000 1.069 232 V CA 1.967 64.335 62.300 0.114 0.000 1.082 232 V CB -0.220 31.588 31.823 -0.024 0.000 0.680 232 V HN 0.008 nan 8.190 nan 0.000 0.469 233 D N 0.335 120.888 120.400 0.254 0.000 2.234 233 D HA 0.004 4.646 4.640 0.004 0.000 0.205 233 D C 2.196 178.611 176.300 0.193 0.000 0.962 233 D CA 1.353 55.508 54.000 0.258 0.000 0.855 233 D CB 0.196 41.236 40.800 0.399 0.000 0.951 233 D HN 0.472 nan 8.370 nan 0.000 0.500 234 V N 0.818 120.864 119.914 0.219 0.000 2.453 234 V HA -0.144 3.978 4.120 0.004 0.000 0.247 234 V C 2.162 178.332 176.094 0.126 0.000 1.048 234 V CA 0.932 63.317 62.300 0.141 0.000 1.049 234 V CB -0.399 31.515 31.823 0.152 0.000 0.672 234 V HN 0.391 nan 8.190 nan 0.000 0.457 235 W N 1.323 122.629 121.300 0.011 0.000 2.317 235 W HA -0.248 4.414 4.660 0.003 0.000 0.318 235 W C 2.430 178.914 176.519 -0.058 0.000 1.227 235 W CA 2.316 59.645 57.345 -0.028 0.000 1.269 235 W CB -0.553 28.887 29.460 -0.033 0.000 1.155 235 W HN 0.327 nan 8.180 nan 0.000 0.484 236 S N 1.307 117.121 115.700 0.191 0.000 2.356 236 S HA -0.215 4.258 4.470 0.004 0.000 0.223 236 S C 1.855 176.367 174.600 -0.148 0.000 1.032 236 S CA 1.898 60.141 58.200 0.071 0.000 1.005 236 S CB -0.704 62.617 63.200 0.202 0.000 0.867 236 S HN 0.292 nan 8.310 nan 0.000 0.449 237 I N 1.720 122.238 120.570 -0.087 0.000 2.194 237 I HA -0.210 3.962 4.170 0.004 0.000 0.246 237 I C 2.737 178.726 176.117 -0.214 0.000 1.093 237 I CA 1.207 62.434 61.300 -0.122 0.000 1.355 237 I CB -1.138 36.826 38.000 -0.059 0.000 1.046 237 I HN 0.385 nan 8.210 nan 0.000 0.413 238 G N 0.240 108.881 108.800 -0.265 0.000 2.513 238 G HA2 -0.298 3.664 3.960 0.004 0.000 0.219 238 G HA3 -0.298 3.664 3.960 0.004 0.000 0.219 238 G C 1.668 176.272 174.900 -0.493 0.000 1.160 238 G CA 1.288 46.162 45.100 -0.377 0.000 0.767 238 G HN 0.438 nan 8.290 nan 0.000 0.571 239 C N -0.048 118.851 119.300 -0.667 0.000 2.475 239 C HA 0.201 4.663 4.460 0.004 0.000 0.279 239 C C 2.853 177.381 174.990 -0.771 0.000 1.322 239 C CA 0.215 58.722 59.018 -0.851 0.000 1.734 239 C CB -0.921 26.090 27.740 -1.215 0.000 2.005 239 C HN 0.477 nan 8.230 nan 0.000 0.495 240 I N 0.776 120.962 120.570 -0.639 0.000 2.163 240 I HA -0.315 3.857 4.170 0.004 0.000 0.243 240 I C 2.667 178.672 176.117 -0.187 0.000 1.085 240 I CA 1.871 62.973 61.300 -0.330 0.000 1.347 240 I CB -0.460 37.444 38.000 -0.160 0.000 1.044 240 I HN 0.355 nan 8.210 nan 0.000 0.408 241 M N -0.108 119.382 119.600 -0.184 0.000 2.082 241 M HA -0.335 4.147 4.480 0.004 0.000 0.258 241 M C 2.476 178.687 176.300 -0.148 0.000 1.069 241 M CA 2.129 57.332 55.300 -0.162 0.000 1.102 241 M CB -0.425 32.033 32.600 -0.236 0.000 1.336 241 M HN 0.247 nan 8.290 nan 0.000 0.404 242 Y N 0.815 120.934 120.300 -0.302 0.000 2.097 242 Y HA -0.255 4.297 4.550 0.003 0.000 0.282 242 Y C 2.224 178.016 175.900 -0.181 0.000 1.152 242 Y CA 2.542 60.483 58.100 -0.266 0.000 1.136 242 Y CB -0.895 37.351 38.460 -0.356 0.000 0.975 242 Y HN 0.297 nan 8.280 nan 0.000 0.498 243 T N 1.297 115.898 114.554 0.077 0.000 2.746 243 T HA -0.183 4.169 4.350 0.004 0.000 0.267 243 T C 2.073 176.805 174.700 0.053 0.000 1.039 243 T CA 1.741 63.887 62.100 0.077 0.000 1.142 243 T CB -0.554 68.305 68.868 -0.014 0.000 0.866 243 T HN 0.312 nan 8.240 nan 0.000 0.444 244 L N 0.141 121.373 121.223 0.015 0.000 2.083 244 L HA -0.022 4.320 4.340 0.004 0.000 0.209 244 L C 2.295 179.195 176.870 0.050 0.000 1.083 244 L CA 1.192 56.069 54.840 0.061 0.000 0.752 244 L CB -0.453 41.649 42.059 0.072 0.000 0.899 244 L HN 0.274 nan 8.230 nan 0.000 0.433 245 L N -1.828 119.375 121.223 -0.033 0.000 2.354 245 L HA -0.016 4.326 4.340 0.004 0.000 0.212 245 L C 2.108 178.926 176.870 -0.087 0.000 1.091 245 L CA 0.077 54.884 54.840 -0.055 0.000 0.828 245 L CB 0.092 42.075 42.059 -0.126 0.000 0.973 245 L HN -0.010 nan 8.230 nan 0.000 0.461 246 V N -0.819 118.986 119.914 -0.182 0.000 2.949 246 V HA 0.249 4.371 4.120 0.004 0.000 0.245 246 V C 1.669 177.766 176.094 0.006 0.000 1.086 246 V CA 1.151 63.337 62.300 -0.191 0.000 1.097 246 V CB 0.145 31.598 31.823 -0.618 0.000 0.762 246 V HN 0.593 nan 8.190 nan 0.000 0.470 247 G N 1.279 110.126 108.800 0.079 0.000 2.176 247 G HA2 -0.219 3.743 3.960 0.004 0.000 0.232 247 G HA3 -0.219 3.743 3.960 0.004 0.000 0.232 247 G C 0.141 175.200 174.900 0.264 0.000 0.986 247 G CA 0.315 45.510 45.100 0.159 0.000 0.643 247 G HN 0.735 nan 8.290 nan 0.000 0.522 248 K N -0.893 119.653 120.400 0.244 0.000 2.556 248 K HA 0.704 5.026 4.320 0.004 0.000 0.274 248 K C -3.520 173.244 176.600 0.273 0.000 0.966 248 K CA -2.262 54.178 56.287 0.256 0.000 0.865 248 K CB 2.364 34.985 32.500 0.202 0.000 1.444 248 K HN -0.017 nan 8.250 nan 0.000 0.433 249 P HA 0.127 nan 4.420 nan 0.000 0.272 249 P C -2.035 175.156 177.300 -0.181 0.000 1.223 249 P CA -1.449 61.702 63.100 0.084 0.000 0.784 249 P CB 0.250 32.070 31.700 0.201 0.000 0.923 250 P HA -0.069 nan 4.420 nan 0.000 0.219 250 P C 0.305 177.070 177.300 -0.891 0.000 1.150 250 P CA 1.642 63.877 63.100 -1.442 0.000 0.814 250 P CB -0.064 30.424 31.700 -2.018 0.000 0.787 251 F N -0.562 119.289 119.950 -0.165 0.000 2.708 251 F HA 0.311 4.840 4.527 0.003 0.000 0.300 251 F C 0.961 176.775 175.800 0.023 0.000 1.118 251 F CA -0.824 57.168 58.000 -0.013 0.000 1.307 251 F CB -0.260 38.779 39.000 0.064 0.000 0.986 251 F HN -0.170 nan 8.300 nan 0.000 0.522 252 E N 1.898 122.171 120.200 0.122 0.000 2.415 252 E HA 0.197 4.549 4.350 0.004 0.000 0.263 252 E C 0.378 177.025 176.600 0.079 0.000 0.995 252 E CA 0.321 56.779 56.400 0.097 0.000 0.915 252 E CB 0.700 30.445 29.700 0.076 0.000 0.951 252 E HN 0.332 nan 8.360 nan 0.000 0.449 253 T N -0.589 113.998 114.554 0.055 0.000 2.696 253 T HA 0.215 4.567 4.350 0.004 0.000 0.291 253 T C 0.923 175.630 174.700 0.012 0.000 1.095 253 T CA -0.152 61.969 62.100 0.035 0.000 1.026 253 T CB 0.977 69.864 68.868 0.032 0.000 1.390 253 T HN 0.330 nan 8.240 nan 0.000 0.513 254 S N -1.143 114.560 115.700 0.004 0.000 2.453 254 S HA 0.088 4.560 4.470 0.004 0.000 0.231 254 S C 0.886 175.470 174.600 -0.027 0.000 1.005 254 S CA 0.062 58.258 58.200 -0.006 0.000 0.949 254 S CB -0.787 62.412 63.200 -0.002 0.000 0.774 254 S HN 0.938 nan 8.310 nan 0.000 0.510 255 C N 1.513 120.789 119.300 -0.041 0.000 2.396 255 C HA 0.629 5.091 4.460 0.004 0.000 0.321 255 C C 1.360 176.268 174.990 -0.136 0.000 1.233 255 C CA -1.224 57.749 59.018 -0.075 0.000 1.440 255 C CB 0.416 28.121 27.740 -0.058 0.000 2.110 255 C HN 0.532 nan 8.230 nan 0.000 0.473 256 L N 5.148 126.246 121.223 -0.208 0.000 2.043 256 L HA -0.101 4.241 4.340 0.004 0.000 0.212 256 L C 2.253 178.725 176.870 -0.664 0.000 1.075 256 L CA 2.068 56.655 54.840 -0.421 0.000 0.752 256 L CB -0.279 41.530 42.059 -0.416 0.000 0.891 256 L HN 0.707 nan 8.230 nan 0.000 0.432 257 K N -0.255 119.907 120.400 -0.397 0.000 2.148 257 K HA -0.088 4.234 4.320 0.004 0.000 0.204 257 K C 1.998 178.532 176.600 -0.111 0.000 1.050 257 K CA 1.082 57.220 56.287 -0.249 0.000 0.942 257 K CB -0.357 32.090 32.500 -0.088 0.000 0.724 257 K HN 0.480 nan 8.250 nan 0.000 0.446 258 E N 0.288 120.433 120.200 -0.091 0.000 2.152 258 E HA -0.075 4.277 4.350 0.004 0.000 0.192 258 E C 1.914 178.519 176.600 0.009 0.000 0.983 258 E CA 0.954 57.343 56.400 -0.019 0.000 0.818 258 E CB -0.226 29.470 29.700 -0.008 0.000 0.758 258 E HN 0.250 nan 8.360 nan 0.000 0.467 259 T N 1.130 115.657 114.554 -0.044 0.000 2.708 259 T HA -0.146 4.206 4.350 0.004 0.000 0.266 259 T C 1.654 176.425 174.700 0.118 0.000 1.037 259 T CA 1.056 63.178 62.100 0.038 0.000 1.146 259 T CB -0.319 68.541 68.868 -0.013 0.000 0.865 259 T HN 0.144 nan 8.240 nan 0.000 0.435 260 Y N 0.875 121.157 120.300 -0.031 0.000 2.165 260 Y HA -0.005 4.547 4.550 0.004 0.000 0.286 260 Y C 2.214 178.064 175.900 -0.083 0.000 1.155 260 Y CA -0.168 57.882 58.100 -0.083 0.000 1.164 260 Y CB -1.219 37.196 38.460 -0.074 0.000 0.978 260 Y HN 0.114 nan 8.280 nan 0.000 0.513 261 L N -0.035 121.265 121.223 0.129 0.000 2.012 261 L HA -0.211 4.132 4.340 0.004 0.000 0.210 261 L C 2.548 179.456 176.870 0.064 0.000 1.073 261 L CA 1.670 56.552 54.840 0.069 0.000 0.748 261 L CB -0.648 41.446 42.059 0.058 0.000 0.891 261 L HN 0.071 nan 8.230 nan 0.000 0.431 262 R N -0.730 119.830 120.500 0.100 0.000 2.091 262 R HA -0.163 4.180 4.340 0.004 0.000 0.238 262 R C 2.293 178.653 176.300 0.101 0.000 1.136 262 R CA 1.745 57.950 56.100 0.174 0.000 0.959 262 R CB -0.638 29.846 30.300 0.307 0.000 0.856 262 R HN 0.357 nan 8.270 nan 0.000 0.437 263 I N 1.091 121.561 120.570 -0.167 0.000 2.163 263 I HA -0.316 3.856 4.170 0.004 0.000 0.243 263 I C 2.238 178.207 176.117 -0.247 0.000 1.085 263 I CA 1.573 62.560 61.300 -0.522 0.000 1.347 263 I CB -0.213 37.471 38.000 -0.527 0.000 1.044 263 I HN 0.130 nan 8.210 nan 0.000 0.408 264 K N 0.668 120.973 120.400 -0.158 0.000 2.103 264 K HA -0.166 4.156 4.320 0.004 0.000 0.207 264 K C 1.770 178.352 176.600 -0.030 0.000 1.048 264 K CA 1.256 57.472 56.287 -0.117 0.000 0.930 264 K CB -0.065 32.383 32.500 -0.087 0.000 0.716 264 K HN 0.268 nan 8.250 nan 0.000 0.444 265 K N 0.468 120.885 120.400 0.029 0.000 2.404 265 K HA 0.037 4.359 4.320 0.004 0.000 0.194 265 K C -0.009 176.680 176.600 0.148 0.000 1.023 265 K CA -0.053 56.279 56.287 0.076 0.000 1.094 265 K CB 0.019 32.567 32.500 0.081 0.000 0.841 265 K HN 0.216 nan 8.250 nan 0.000 0.523 266 N N 2.367 121.197 118.700 0.217 0.000 2.721 266 N HA -0.194 4.549 4.740 0.004 0.000 0.249 266 N C -1.238 174.583 175.510 0.518 0.000 1.072 266 N CA 0.337 53.654 53.050 0.446 0.000 0.710 266 N CB -0.530 38.179 38.487 0.370 0.000 0.993 266 N HN 0.362 nan 8.380 nan 0.000 0.547 267 E N 1.021 121.519 120.200 0.496 0.000 1.861 267 E HA 0.122 4.474 4.350 0.004 0.000 0.263 267 E C -0.693 176.114 176.600 0.345 0.000 1.137 267 E CA -0.232 56.364 56.400 0.327 0.000 0.944 267 E CB 0.177 30.010 29.700 0.222 0.000 1.092 267 E HN 0.397 nan 8.360 nan 0.000 0.420 268 Y N -0.669 119.626 120.300 -0.009 0.000 2.615 268 Y HA 0.663 5.216 4.550 0.004 0.000 0.341 268 Y C -0.838 174.981 175.900 -0.135 0.000 1.089 268 Y CA -1.394 56.530 58.100 -0.294 0.000 1.049 268 Y CB 1.063 38.987 38.460 -0.893 0.000 1.296 268 Y HN 0.104 nan 8.280 nan 0.000 0.470 269 S N 1.474 117.098 115.700 -0.127 0.000 2.564 269 S HA 0.766 5.238 4.470 0.004 0.000 0.274 269 S C -1.409 173.267 174.600 0.127 0.000 1.124 269 S CA -0.835 57.282 58.200 -0.139 0.000 0.869 269 S CB 1.570 64.716 63.200 -0.089 0.000 1.105 269 S HN 0.754 nan 8.310 nan 0.000 0.472 270 I N 2.275 122.877 120.570 0.052 0.000 2.336 270 I HA 0.384 4.557 4.170 0.004 0.000 0.292 270 I C -2.264 173.798 176.117 -0.091 0.000 0.991 270 I CA -2.316 59.005 61.300 0.035 0.000 1.227 270 I CB 1.275 39.277 38.000 0.003 0.000 1.366 270 I HN 0.474 nan 8.210 nan 0.000 0.466 271 P HA 0.061 nan 4.420 nan 0.000 0.267 271 P C 0.237 177.396 177.300 -0.236 0.000 1.200 271 P CA -0.362 62.630 63.100 -0.180 0.000 0.772 271 P CB 0.542 32.095 31.700 -0.246 0.000 0.855 272 K N 1.456 121.806 120.400 -0.084 0.000 2.362 272 K HA -0.131 4.191 4.320 0.004 0.000 0.200 272 K C 1.662 178.233 176.600 -0.050 0.000 1.046 272 K CA 1.265 57.520 56.287 -0.054 0.000 0.952 272 K CB -0.542 31.961 32.500 0.004 0.000 0.753 272 K HN 0.709 nan 8.250 nan 0.000 0.466 273 H N -0.165 118.881 119.070 -0.040 0.000 2.529 273 H HA 0.074 4.632 4.556 0.004 0.000 0.277 273 H C 0.534 175.837 175.328 -0.042 0.000 0.999 273 H CA -0.188 55.839 56.048 -0.035 0.000 1.256 273 H CB -0.092 29.651 29.762 -0.032 0.000 1.402 273 H HN -0.111 nan 8.280 nan 0.000 0.566 274 I N 3.464 123.765 120.570 -0.449 0.000 2.648 274 I HA -0.073 4.099 4.170 0.004 0.000 0.284 274 I C 0.425 176.466 176.117 -0.127 0.000 1.153 274 I CA -0.444 60.688 61.300 -0.281 0.000 1.426 274 I CB -0.008 37.781 38.000 -0.350 0.000 1.381 274 I HN 0.159 nan 8.210 nan 0.000 0.571 275 N N 8.821 127.485 118.700 -0.061 0.000 2.492 275 N HA 0.096 4.838 4.740 0.004 0.000 0.260 275 N C -1.512 173.980 175.510 -0.030 0.000 1.215 275 N CA -1.256 51.781 53.050 -0.021 0.000 0.923 275 N CB 0.530 39.028 38.487 0.018 0.000 1.092 275 N HN 0.305 nan 8.380 nan 0.000 0.448 276 P HA -0.146 nan 4.420 nan 0.000 0.216 276 P C 1.358 178.651 177.300 -0.013 0.000 1.150 276 P CA 0.835 63.922 63.100 -0.021 0.000 0.843 276 P CB 0.363 32.056 31.700 -0.011 0.000 0.787 277 V N 0.042 119.964 119.914 0.013 0.000 2.295 277 V HA -0.272 3.850 4.120 0.004 0.000 0.246 277 V C 2.472 178.580 176.094 0.023 0.000 1.049 277 V CA 2.301 64.626 62.300 0.042 0.000 1.024 277 V CB -1.719 30.150 31.823 0.077 0.000 0.648 277 V HN 0.118 nan 8.190 nan 0.000 0.447 278 A N 0.061 122.889 122.820 0.012 0.000 1.858 278 A HA -0.126 4.196 4.320 0.004 0.000 0.216 278 A C 2.450 179.893 177.584 -0.234 0.000 1.190 278 A CA 2.188 54.093 52.037 -0.220 0.000 0.617 278 A CB -0.970 17.932 19.000 -0.163 0.000 0.827 278 A HN 0.580 nan 8.150 nan 0.000 0.443 279 A N -1.006 121.731 122.820 -0.139 0.000 1.940 279 A HA -0.132 4.190 4.320 0.004 0.000 0.219 279 A C 2.465 180.007 177.584 -0.070 0.000 1.176 279 A CA 2.228 54.201 52.037 -0.107 0.000 0.631 279 A CB -0.980 17.969 19.000 -0.085 0.000 0.814 279 A HN 0.476 nan 8.150 nan 0.000 0.446 280 S N -0.917 114.748 115.700 -0.058 0.000 2.356 280 S HA -0.145 4.327 4.470 0.004 0.000 0.223 280 S C 1.902 176.477 174.600 -0.042 0.000 1.032 280 S CA 1.562 59.744 58.200 -0.031 0.000 1.005 280 S CB -0.406 62.786 63.200 -0.012 0.000 0.867 280 S HN 0.505 nan 8.310 nan 0.000 0.449 281 L N 1.838 123.006 121.223 -0.091 0.000 2.017 281 L HA 0.032 4.374 4.340 0.004 0.000 0.208 281 L C 1.951 178.744 176.870 -0.129 0.000 1.073 281 L CA 1.621 56.395 54.840 -0.111 0.000 0.745 281 L CB -0.834 41.104 42.059 -0.201 0.000 0.894 281 L HN 0.370 nan 8.230 nan 0.000 0.432 282 I N -0.634 119.829 120.570 -0.178 0.000 2.113 282 I HA -0.422 3.750 4.170 0.004 0.000 0.242 282 I C 2.596 178.673 176.117 -0.068 0.000 1.064 282 I CA 1.787 62.996 61.300 -0.151 0.000 1.320 282 I CB -0.459 37.472 38.000 -0.114 0.000 1.028 282 I HN 0.420 nan 8.210 nan 0.000 0.406 283 Q N 0.552 120.365 119.800 0.021 0.000 2.061 283 Q HA -0.269 4.073 4.340 0.004 0.000 0.204 283 Q C 2.270 178.311 176.000 0.069 0.000 0.984 283 Q CA 1.764 57.628 55.803 0.102 0.000 0.846 283 Q CB -0.131 28.652 28.738 0.076 0.000 0.902 283 Q HN 0.463 nan 8.270 nan 0.000 0.421 284 K N 0.036 120.453 120.400 0.029 0.000 2.032 284 K HA -0.134 4.188 4.320 0.004 0.000 0.209 284 K C 2.015 178.639 176.600 0.040 0.000 1.048 284 K CA 1.489 57.798 56.287 0.037 0.000 0.927 284 K CB -0.068 32.447 32.500 0.026 0.000 0.712 284 K HN 0.237 nan 8.250 nan 0.000 0.441 285 M N 0.207 119.801 119.600 -0.009 0.000 2.349 285 M HA -0.051 4.431 4.480 0.004 0.000 0.266 285 M C 1.198 177.476 176.300 -0.035 0.000 1.076 285 M CA 1.058 56.344 55.300 -0.023 0.000 1.126 285 M CB 0.160 32.703 32.600 -0.096 0.000 1.392 285 M HN 0.082 nan 8.290 nan 0.000 0.440 286 L N 0.422 121.577 121.223 -0.113 0.000 2.805 286 L HA 0.139 4.481 4.340 0.004 0.000 0.237 286 L C 0.109 177.126 176.870 0.245 0.000 1.252 286 L CA -0.247 54.451 54.840 -0.237 0.000 1.064 286 L CB -0.363 41.319 42.059 -0.628 0.000 1.361 286 L HN 0.273 nan 8.230 nan 0.000 0.474 287 Q N -0.602 119.366 119.800 0.279 0.000 2.340 287 Q HA 0.077 4.419 4.340 0.004 0.000 0.249 287 Q C 1.167 177.365 176.000 0.330 0.000 0.957 287 Q CA -0.120 55.852 55.803 0.281 0.000 0.882 287 Q CB 1.636 30.479 28.738 0.174 0.000 1.235 287 Q HN 0.136 nan 8.270 nan 0.000 0.439 288 T N 0.457 115.153 114.554 0.237 0.000 2.746 288 T HA -0.134 4.218 4.350 0.004 0.000 0.267 288 T C 0.352 175.076 174.700 0.040 0.000 1.039 288 T CA 1.141 63.307 62.100 0.111 0.000 1.142 288 T CB -0.061 68.852 68.868 0.074 0.000 0.866 288 T HN 0.539 nan 8.240 nan 0.000 0.444 289 D N 2.218 122.656 120.400 0.064 0.000 2.338 289 D HA 0.069 4.711 4.640 0.004 0.000 0.255 289 D C -1.400 174.935 176.300 0.058 0.000 1.237 289 D CA -2.347 51.678 54.000 0.041 0.000 0.883 289 D CB 1.381 42.208 40.800 0.044 0.000 1.087 289 D HN 0.105 nan 8.370 nan 0.000 0.485 290 P HA -0.146 nan 4.420 nan 0.000 0.220 290 P C 1.093 178.434 177.300 0.068 0.000 1.148 290 P CA 1.150 64.285 63.100 0.059 0.000 0.803 290 P CB -0.127 31.591 31.700 0.030 0.000 0.782 291 T N -3.445 111.139 114.554 0.051 0.000 3.072 291 T HA 0.187 4.539 4.350 0.004 0.000 0.266 291 T C 1.838 176.570 174.700 0.054 0.000 1.127 291 T CA 0.806 62.936 62.100 0.049 0.000 1.107 291 T CB -0.639 68.250 68.868 0.035 0.000 0.910 291 T HN 0.027 nan 8.240 nan 0.000 0.513 292 A N 1.244 124.102 122.820 0.063 0.000 2.081 292 A HA 0.310 4.632 4.320 0.004 0.000 0.214 292 A C 1.459 179.087 177.584 0.073 0.000 1.158 292 A CA -0.327 51.748 52.037 0.064 0.000 0.724 292 A CB -0.163 18.878 19.000 0.069 0.000 0.826 292 A HN 0.479 nan 8.150 nan 0.000 0.463 293 R N 0.537 121.090 120.500 0.089 0.000 2.694 293 R HA 0.310 4.652 4.340 0.004 0.000 0.268 293 R C -2.531 173.815 176.300 0.077 0.000 1.061 293 R CA -1.549 54.608 56.100 0.094 0.000 1.133 293 R CB -0.269 30.105 30.300 0.125 0.000 1.020 293 R HN 0.143 nan 8.270 nan 0.000 0.475 294 P HA 0.003 nan 4.420 nan 0.000 0.272 294 P C -0.354 176.986 177.300 0.068 0.000 1.223 294 P CA -0.179 62.957 63.100 0.059 0.000 0.784 294 P CB 0.637 32.370 31.700 0.054 0.000 0.923 295 T N -0.967 113.621 114.554 0.056 0.000 2.874 295 T HA 0.194 4.546 4.350 0.004 0.000 0.281 295 T C 1.215 175.940 174.700 0.043 0.000 0.994 295 T CA -0.499 61.639 62.100 0.063 0.000 1.015 295 T CB 0.296 69.187 68.868 0.037 0.000 1.028 295 T HN 0.160 nan 8.240 nan 0.000 0.523 296 I N 1.354 121.953 120.570 0.049 0.000 2.315 296 I HA -0.160 4.012 4.170 0.004 0.000 0.251 296 I C 2.079 178.166 176.117 -0.050 0.000 1.125 296 I CA 1.576 62.860 61.300 -0.026 0.000 1.392 296 I CB -0.634 37.283 38.000 -0.139 0.000 1.065 296 I HN 0.724 nan 8.210 nan 0.000 0.424 297 N N -0.295 118.383 118.700 -0.035 0.000 2.512 297 N HA -0.102 4.640 4.740 0.004 0.000 0.183 297 N C 1.226 176.719 175.510 -0.029 0.000 1.073 297 N CA 0.475 53.500 53.050 -0.041 0.000 0.911 297 N CB 0.064 38.529 38.487 -0.037 0.000 0.964 297 N HN 0.527 nan 8.380 nan 0.000 0.447 298 E N 0.343 120.537 120.200 -0.010 0.000 2.400 298 E HA 0.058 4.410 4.350 0.004 0.000 0.195 298 E C 1.739 178.351 176.600 0.020 0.000 1.012 298 E CA -0.011 56.395 56.400 0.009 0.000 0.875 298 E CB 0.330 30.046 29.700 0.026 0.000 0.859 298 E HN 0.314 nan 8.360 nan 0.000 0.498 299 L N 0.784 122.009 121.223 0.002 0.000 2.017 299 L HA -0.190 4.152 4.340 0.004 0.000 0.208 299 L C 2.321 179.202 176.870 0.019 0.000 1.073 299 L CA 1.168 56.031 54.840 0.039 0.000 0.745 299 L CB -0.347 41.712 42.059 -0.000 0.000 0.894 299 L HN 0.212 nan 8.230 nan 0.000 0.432 300 L N -0.198 120.914 121.223 -0.185 0.000 2.362 300 L HA -0.126 4.216 4.340 0.004 0.000 0.219 300 L C 1.663 178.512 176.870 -0.035 0.000 1.134 300 L CA 0.520 55.161 54.840 -0.333 0.000 0.807 300 L CB -0.507 41.334 42.059 -0.362 0.000 0.927 300 L HN 0.402 nan 8.230 nan 0.000 0.447 301 N N -0.165 118.552 118.700 0.028 0.000 2.461 301 N HA -0.046 4.696 4.740 0.004 0.000 0.188 301 N C 0.222 175.808 175.510 0.125 0.000 1.134 301 N CA 0.241 53.330 53.050 0.066 0.000 0.878 301 N CB -0.044 38.465 38.487 0.036 0.000 0.972 301 N HN 0.339 nan 8.380 nan 0.000 0.456 302 D N 0.999 121.528 120.400 0.215 0.000 2.414 302 D HA -0.045 4.597 4.640 0.004 0.000 0.242 302 D C 1.302 177.733 176.300 0.218 0.000 1.129 302 D CA 0.019 54.157 54.000 0.231 0.000 0.885 302 D CB 1.169 42.152 40.800 0.305 0.000 1.198 302 D HN 0.065 nan 8.370 nan 0.000 0.437 303 E N 2.670 122.954 120.200 0.138 0.000 2.187 303 E HA -0.290 4.062 4.350 0.004 0.000 0.199 303 E C 1.521 178.170 176.600 0.082 0.000 1.004 303 E CA 0.939 57.395 56.400 0.094 0.000 0.813 303 E CB -0.155 29.585 29.700 0.067 0.000 0.736 303 E HN 0.685 nan 8.360 nan 0.000 0.468 304 F N -0.135 119.770 119.950 -0.075 0.000 2.161 304 F HA -0.200 4.329 4.527 0.003 0.000 0.300 304 F C 1.360 176.940 175.800 -0.368 0.000 1.089 304 F CA 1.563 59.406 58.000 -0.261 0.000 1.282 304 F CB -0.199 38.548 39.000 -0.421 0.000 1.010 304 F HN 0.043 nan 8.300 nan 0.000 0.485 305 F N -0.471 119.442 119.950 -0.062 0.000 2.317 305 F HA 0.000 4.530 4.527 0.004 0.000 0.290 305 F C 2.709 178.426 175.800 -0.137 0.000 1.075 305 F CA 1.331 59.229 58.000 -0.171 0.000 1.380 305 F CB -1.226 37.748 39.000 -0.044 0.000 1.093 305 F HN -0.057 nan 8.300 nan 0.000 0.524 306 T N -3.040 111.581 114.554 0.111 0.000 3.023 306 T HA -0.063 4.289 4.350 0.004 0.000 0.266 306 T C 1.552 176.256 174.700 0.008 0.000 1.093 306 T CA 1.030 63.164 62.100 0.058 0.000 1.129 306 T CB -0.524 68.383 68.868 0.064 0.000 0.899 306 T HN 0.204 nan 8.240 nan 0.000 0.491 307 S N -0.138 115.549 115.700 -0.023 0.000 2.602 307 S HA 0.585 5.057 4.470 0.004 0.000 0.240 307 S C 0.685 175.241 174.600 -0.072 0.000 0.992 307 S CA -0.376 57.804 58.200 -0.033 0.000 0.971 307 S CB 0.246 63.435 63.200 -0.018 0.000 0.855 307 S HN 0.720 nan 8.310 nan 0.000 0.481 308 G N 0.330 109.053 108.800 -0.128 0.000 2.630 308 G HA2 0.512 4.475 3.960 0.004 0.000 0.296 308 G HA3 0.512 4.475 3.960 0.004 0.000 0.296 308 G C -1.626 173.213 174.900 -0.102 0.000 1.285 308 G CA -1.008 43.994 45.100 -0.162 0.000 0.958 308 G HN 0.279 nan 8.290 nan 0.000 0.479 309 Y N 0.846 121.012 120.300 -0.223 0.000 2.436 309 Y HA 0.518 5.070 4.550 0.004 0.000 0.336 309 Y C 0.048 175.792 175.900 -0.260 0.000 1.049 309 Y CA -0.907 57.059 58.100 -0.224 0.000 1.294 309 Y CB 0.308 38.616 38.460 -0.254 0.000 1.179 309 Y HN 0.233 nan 8.280 nan 0.000 0.520 310 I N 9.932 130.114 120.570 -0.647 0.000 2.390 310 I HA 0.295 4.467 4.170 0.004 0.000 0.283 310 I C -2.179 173.431 176.117 -0.844 0.000 1.016 310 I CA -2.240 58.688 61.300 -0.620 0.000 1.151 310 I CB 1.197 39.058 38.000 -0.231 0.000 1.293 310 I HN 0.518 nan 8.210 nan 0.000 0.458 311 P HA 0.025 nan 4.420 nan 0.000 0.267 311 P C 0.572 177.798 177.300 -0.124 0.000 1.200 311 P CA -0.048 62.697 63.100 -0.591 0.000 0.772 311 P CB 1.043 32.518 31.700 -0.375 0.000 0.855 312 A N 3.648 126.459 122.820 -0.014 0.000 2.014 312 A HA -0.065 4.257 4.320 0.004 0.000 0.218 312 A C 1.008 178.679 177.584 0.145 0.000 1.163 312 A CA 1.140 53.220 52.037 0.072 0.000 0.652 312 A CB -0.369 18.672 19.000 0.068 0.000 0.808 312 A HN 0.726 nan 8.150 nan 0.000 0.449 313 R N -2.157 118.372 120.500 0.047 0.000 2.716 313 R HA 0.677 5.020 4.340 0.004 0.000 0.271 313 R C -1.934 174.220 176.300 -0.243 0.000 1.028 313 R CA -0.880 55.193 56.100 -0.044 0.000 0.883 313 R CB 0.595 30.915 30.300 0.033 0.000 1.250 313 R HN 0.054 nan 8.270 nan 0.000 0.465 314 L N 1.738 122.729 121.223 -0.388 0.000 2.329 314 L HA 0.578 4.920 4.340 0.004 0.000 0.279 314 L C -2.023 174.770 176.870 -0.129 0.000 1.014 314 L CA -2.346 52.316 54.840 -0.297 0.000 0.814 314 L CB 2.072 43.848 42.059 -0.472 0.000 1.257 314 L HN 0.538 nan 8.230 nan 0.000 0.424 315 P HA 0.093 nan 4.420 nan 0.000 0.271 315 P C 0.916 178.191 177.300 -0.041 0.000 1.218 315 P CA -0.468 62.598 63.100 -0.058 0.000 0.780 315 P CB 1.274 32.931 31.700 -0.072 0.000 0.901 316 I N 2.041 122.602 120.570 -0.015 0.000 2.399 316 I HA -0.217 3.955 4.170 0.004 0.000 0.254 316 I C 2.271 178.386 176.117 -0.003 0.000 1.146 316 I CA 2.280 63.583 61.300 0.004 0.000 1.412 316 I CB -1.680 36.327 38.000 0.012 0.000 1.076 316 I HN 0.476 nan 8.210 nan 0.000 0.432 317 T N -1.165 113.375 114.554 -0.024 0.000 2.897 317 T HA -0.211 4.141 4.350 0.004 0.000 0.271 317 T C 2.030 176.710 174.700 -0.032 0.000 1.084 317 T CA 1.212 63.293 62.100 -0.031 0.000 1.123 317 T CB -1.450 67.388 68.868 -0.050 0.000 0.865 317 T HN 0.589 nan 8.240 nan 0.000 0.496 318 C N 0.664 119.943 119.300 -0.035 0.000 2.449 318 C HA 0.319 4.781 4.460 0.004 0.000 0.283 318 C C 2.407 177.418 174.990 0.036 0.000 1.453 318 C CA -0.514 58.494 59.018 -0.018 0.000 1.779 318 C CB -2.066 25.659 27.740 -0.025 0.000 1.779 318 C HN 0.558 nan 8.230 nan 0.000 0.546 319 L N 1.924 123.170 121.223 0.038 0.000 2.275 319 L HA -0.037 4.305 4.340 0.004 0.000 0.215 319 L C 2.791 179.674 176.870 0.022 0.000 1.119 319 L CA 2.027 56.894 54.840 0.044 0.000 0.790 319 L CB -0.404 41.679 42.059 0.041 0.000 0.919 319 L HN 0.762 nan 8.230 nan 0.000 0.443 320 T N -4.963 109.595 114.554 0.007 0.000 2.992 320 T HA 0.332 4.684 4.350 0.004 0.000 0.255 320 T C 0.436 175.128 174.700 -0.013 0.000 0.938 320 T CA -0.240 61.858 62.100 -0.004 0.000 0.895 320 T CB 0.315 69.180 68.868 -0.006 0.000 1.221 320 T HN -0.022 nan 8.240 nan 0.000 0.512 321 I N 2.529 123.086 120.570 -0.022 0.000 2.498 321 I HA 0.475 4.647 4.170 0.004 0.000 0.290 321 I C -2.900 173.186 176.117 -0.051 0.000 1.032 321 I CA -3.012 58.266 61.300 -0.037 0.000 1.073 321 I CB 2.589 40.562 38.000 -0.045 0.000 1.251 321 I HN -0.138 nan 8.210 nan 0.000 0.426 322 P HA 0.107 nan 4.420 nan 0.000 0.267 322 P C -2.439 174.779 177.300 -0.137 0.000 1.205 322 P CA -0.810 62.256 63.100 -0.056 0.000 0.765 322 P CB -0.207 31.476 31.700 -0.028 0.000 0.828 323 P HA 0.302 nan 4.420 nan 0.000 0.277 323 P C 0.145 177.172 177.300 -0.455 0.000 1.240 323 P CA -0.304 62.489 63.100 -0.512 0.000 0.798 323 P CB 1.265 32.347 31.700 -1.030 0.000 0.979 324 R N 0.597 120.875 120.500 -0.370 0.000 2.308 324 R HA 0.331 4.673 4.340 0.004 0.000 0.202 324 R C 0.124 176.424 176.300 -0.001 0.000 0.898 324 R CA -0.186 55.837 56.100 -0.129 0.000 1.046 324 R CB -0.862 29.395 30.300 -0.070 0.000 1.026 324 R HN 0.413 nan 8.270 nan 0.000 0.512 325 F N 1.040 120.996 119.950 0.009 0.000 3.027 325 F HA -0.292 4.238 4.527 0.003 0.000 0.276 325 F C 0.174 175.940 175.800 -0.056 0.000 0.967 325 F CA 0.517 58.522 58.000 0.008 0.000 0.929 325 F CB -2.270 36.773 39.000 0.071 0.000 0.873 325 F HN -0.011 nan 8.300 nan 0.000 0.787 326 S N -0.600 115.128 115.700 0.048 0.000 2.572 326 S HA 0.327 4.799 4.470 0.004 0.000 0.279 326 S C 1.044 175.646 174.600 0.004 0.000 1.341 326 S CA -0.597 57.610 58.200 0.011 0.000 1.043 326 S CB 1.578 64.770 63.200 -0.012 0.000 0.887 326 S HN 0.236 nan 8.310 nan 0.000 0.516 327 I N 1.748 122.307 120.570 -0.018 0.000 2.353 327 I HA 0.210 4.383 4.170 0.004 0.000 0.248 327 I C 1.219 177.329 176.117 -0.013 0.000 1.119 327 I CA 1.519 62.803 61.300 -0.026 0.000 1.417 327 I CB -0.506 37.469 38.000 -0.041 0.000 1.078 327 I HN 0.950 nan 8.210 nan 0.000 0.421 328 A N -0.257 122.556 122.820 -0.012 0.000 2.556 328 A HA 0.765 5.087 4.320 0.004 0.000 0.294 328 A C -2.585 174.993 177.584 -0.010 0.000 1.091 328 A CA -1.002 51.030 52.037 -0.008 0.000 0.704 328 A CB 0.632 19.627 19.000 -0.009 0.000 1.300 328 A HN -0.040 nan 8.150 nan 0.000 0.406 329 P HA 0.533 nan 4.420 nan 0.000 0.288 329 P C -0.356 176.937 177.300 -0.012 0.000 1.267 329 P CA -0.100 62.993 63.100 -0.012 0.000 0.815 329 P CB 1.553 33.247 31.700 -0.011 0.000 0.989 330 S N 0.000 115.692 115.700 -0.013 0.000 2.498 330 S HA 0.000 4.472 4.470 0.004 0.000 0.327 330 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 330 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517