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 3k6u_1_A DATA FIRST_RESID 41 DATA SEQUENCE EVLTVFHAGS LSVPFEELEA EFEAQHPGVD VQREAAGSAQ SVRKITELGK DATA SEQUENCE KADVLASADY ALIPSLMVPE YADWYAAFAR NQMILAYTNE SKYGDEINTD DATA SEQUENCE NWYEILRRPD VRYGFSNPND DPAGYRSQMV TQLAESYYND DMIYDDLMLA DATA SEQUENCE NTGMTLTTEE NGTALIHVPA SEEISPNTSK IMLRSMEVEL SSALETGEID DATA SEQUENCE YLYIYRSVAE QHGFEYVALP PAIDLSSLEY ADNYSKVQVE MVNGEVVTGS DATA SEQUENCE PIVYGVTIPN NAENSELATE FVALLLGETG QQIFIENGQP PIVPAIAEGK DATA SEQUENCE DSMPEELQAL VV 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.618 176.600 0.031 0.000 1.382 41 E CA 0.000 56.414 56.400 0.023 0.000 0.976 41 E CB 0.000 29.715 29.700 0.024 0.000 0.812 42 V N 2.878 122.805 119.914 0.021 0.000 2.555 42 V HA 0.504 4.623 4.120 -0.000 0.000 0.302 42 V C -0.817 175.275 176.094 -0.003 0.000 1.038 42 V CA -0.747 61.562 62.300 0.016 0.000 0.887 42 V CB 1.674 33.501 31.823 0.007 0.000 0.991 42 V HN 0.500 nan 8.190 nan 0.000 0.434 43 L N 4.484 125.697 121.223 -0.017 0.000 2.319 43 L HA 0.623 4.962 4.340 -0.000 0.000 0.281 43 L C 0.068 176.849 176.870 -0.148 0.000 1.005 43 L CA 0.417 55.200 54.840 -0.095 0.000 0.828 43 L CB 1.902 43.888 42.059 -0.123 0.000 1.227 43 L HN 0.693 nan 8.230 nan 0.000 0.415 44 T N 4.593 119.040 114.554 -0.177 0.000 2.744 44 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 44 T C -0.527 173.996 174.700 -0.294 0.000 0.957 44 T CA -0.291 61.691 62.100 -0.197 0.000 1.002 44 T CB 0.941 69.679 68.868 -0.216 0.000 0.919 44 T HN 0.314 nan 8.240 nan 0.000 0.468 45 V N 5.180 124.994 119.914 -0.167 0.000 2.407 45 V HA 0.448 4.567 4.120 -0.000 0.000 0.291 45 V C -0.916 175.311 176.094 0.222 0.000 1.018 45 V CA -0.981 61.271 62.300 -0.079 0.000 0.842 45 V CB 1.001 32.754 31.823 -0.117 0.000 0.996 45 V HN 0.697 nan 8.190 nan 0.000 0.426 46 F N 5.072 125.033 119.950 0.018 0.000 2.385 46 F HA 0.646 5.173 4.527 0.000 0.000 0.360 46 F C 0.409 176.219 175.800 0.016 0.000 1.122 46 F CA -1.089 56.891 58.000 -0.034 0.000 1.090 46 F CB 0.681 39.650 39.000 -0.051 0.000 1.150 46 F HN 0.793 nan 8.300 nan 0.000 0.472 47 H N -0.013 119.124 119.070 0.112 0.000 2.895 47 H HA 0.817 5.373 4.556 -0.000 0.000 0.373 47 H C -0.780 174.508 175.328 -0.068 0.000 1.174 47 H CA -1.462 54.552 56.048 -0.057 0.000 1.144 47 H CB 0.858 30.397 29.762 -0.372 0.000 1.793 47 H HN 0.675 nan 8.280 nan 0.000 0.551 48 A N 1.338 124.205 122.820 0.078 0.000 2.531 48 A HA 0.320 4.640 4.320 -0.000 0.000 0.236 48 A C 1.800 179.453 177.584 0.115 0.000 1.062 48 A CA 0.349 52.429 52.037 0.072 0.000 0.760 48 A CB -0.630 18.454 19.000 0.139 0.000 0.995 48 A HN 1.151 nan 8.150 nan 0.000 0.501 49 G N 1.130 109.956 108.800 0.044 0.000 2.505 49 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 49 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 49 G C 1.719 176.684 174.900 0.109 0.000 1.145 49 G CA 1.613 46.752 45.100 0.064 0.000 0.761 49 G HN 1.463 nan 8.290 nan 0.000 0.571 50 S N -0.067 115.703 115.700 0.118 0.000 2.547 50 S HA 0.164 4.634 4.470 -0.000 0.000 0.235 50 S C 1.882 176.532 174.600 0.084 0.000 0.980 50 S CA 0.465 58.740 58.200 0.125 0.000 0.941 50 S CB -0.133 63.168 63.200 0.167 0.000 0.763 50 S HN 0.286 nan 8.310 nan 0.000 0.532 51 L N 1.012 122.258 121.223 0.038 0.000 2.611 51 L HA 0.255 4.595 4.340 -0.000 0.000 0.229 51 L C 2.146 178.882 176.870 -0.223 0.000 1.137 51 L CA -0.096 54.638 54.840 -0.177 0.000 0.901 51 L CB -0.243 41.508 42.059 -0.514 0.000 1.098 51 L HN 0.263 nan 8.230 nan 0.000 0.456 52 S N -0.071 115.618 115.700 -0.019 0.000 2.356 52 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 52 S C 2.043 176.647 174.600 0.006 0.000 1.032 52 S CA 1.356 59.592 58.200 0.060 0.000 1.005 52 S CB -0.031 63.261 63.200 0.153 0.000 0.867 52 S HN 0.218 nan 8.310 nan 0.000 0.449 53 V N 3.210 123.110 119.914 -0.023 0.000 2.261 53 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 53 V C -0.659 175.382 176.094 -0.089 0.000 1.047 53 V CA 1.769 64.039 62.300 -0.049 0.000 1.015 53 V CB -1.799 29.985 31.823 -0.066 0.000 0.642 53 V HN 0.394 nan 8.190 nan 0.000 0.446 54 P HA -0.117 nan 4.420 nan 0.000 0.219 54 P C 1.621 178.872 177.300 -0.081 0.000 1.150 54 P CA 1.484 64.400 63.100 -0.308 0.000 0.814 54 P CB -0.139 31.008 31.700 -0.921 0.000 0.787 55 F N 0.869 120.670 119.950 -0.249 0.000 2.325 55 F HA -0.045 4.483 4.527 0.001 0.000 0.299 55 F C 2.316 178.084 175.800 -0.052 0.000 1.090 55 F CA 0.813 58.723 58.000 -0.151 0.000 1.392 55 F CB -0.972 37.800 39.000 -0.381 0.000 1.053 55 F HN -0.014 nan 8.300 nan 0.000 0.521 56 E N -0.014 120.244 120.200 0.097 0.000 2.051 56 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 56 E C 2.035 178.659 176.600 0.040 0.000 0.991 56 E CA 1.435 57.881 56.400 0.076 0.000 0.799 56 E CB -0.226 29.505 29.700 0.051 0.000 0.748 56 E HN 0.473 nan 8.360 nan 0.000 0.449 57 E N 0.645 120.838 120.200 -0.011 0.000 2.110 57 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 57 E C 2.175 178.754 176.600 -0.034 0.000 0.988 57 E CA 0.643 57.024 56.400 -0.032 0.000 0.804 57 E CB -0.010 29.645 29.700 -0.074 0.000 0.745 57 E HN 0.216 nan 8.360 nan 0.000 0.458 58 L N 0.869 122.044 121.223 -0.080 0.000 2.017 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 58 L C 2.718 179.621 176.870 0.054 0.000 1.073 58 L CA 1.338 56.095 54.840 -0.138 0.000 0.745 58 L CB -0.373 41.437 42.059 -0.415 0.000 0.894 58 L HN 0.213 nan 8.230 nan 0.000 0.432 59 E N 0.414 120.709 120.200 0.158 0.000 2.058 59 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 59 E C 2.137 178.868 176.600 0.217 0.000 0.997 59 E CA 1.444 57.998 56.400 0.256 0.000 0.801 59 E CB -0.022 29.795 29.700 0.195 0.000 0.746 59 E HN 0.461 nan 8.360 nan 0.000 0.450 60 A N 1.040 123.936 122.820 0.128 0.000 1.858 60 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 60 A C 2.094 179.734 177.584 0.093 0.000 1.190 60 A CA 1.924 54.016 52.037 0.092 0.000 0.617 60 A CB -0.766 18.264 19.000 0.050 0.000 0.827 60 A HN 0.424 nan 8.150 nan 0.000 0.443 61 E N -1.035 119.214 120.200 0.082 0.000 2.085 61 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 61 E C 1.675 178.351 176.600 0.127 0.000 0.994 61 E CA 1.554 57.993 56.400 0.065 0.000 0.801 61 E CB -0.444 29.272 29.700 0.027 0.000 0.743 61 E HN 0.517 nan 8.360 nan 0.000 0.453 62 F N 1.370 121.350 119.950 0.051 0.000 2.134 62 F HA -0.088 4.439 4.527 0.000 0.000 0.299 62 F C 1.952 177.869 175.800 0.194 0.000 1.097 62 F CA 1.847 59.942 58.000 0.158 0.000 1.264 62 F CB -0.078 39.060 39.000 0.230 0.000 1.001 62 F HN 0.087 nan 8.300 nan 0.000 0.479 63 E N -0.244 120.078 120.200 0.203 0.000 2.150 63 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 63 E C 2.348 178.946 176.600 -0.004 0.000 0.985 63 E CA 0.779 57.229 56.400 0.084 0.000 0.814 63 E CB -0.333 29.439 29.700 0.121 0.000 0.752 63 E HN 0.464 nan 8.360 nan 0.000 0.466 64 A N 1.843 124.659 122.820 -0.006 0.000 1.877 64 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 64 A C 2.140 179.652 177.584 -0.119 0.000 1.186 64 A CA 1.836 53.846 52.037 -0.045 0.000 0.620 64 A CB -0.554 18.429 19.000 -0.027 0.000 0.822 64 A HN 0.342 nan 8.150 nan 0.000 0.443 65 Q N -1.477 118.203 119.800 -0.200 0.000 2.424 65 Q HA 0.032 4.371 4.340 -0.000 0.000 0.204 65 Q C -0.469 175.136 176.000 -0.659 0.000 0.933 65 Q CA 0.828 56.398 55.803 -0.389 0.000 0.929 65 Q CB -0.175 28.310 28.738 -0.421 0.000 1.037 65 Q HN 0.792 nan 8.270 nan 0.000 0.511 66 H N 0.245 119.143 119.070 -0.288 0.000 2.716 66 H HA 0.239 4.795 4.556 -0.000 0.000 0.260 66 H C -2.161 173.061 175.328 -0.176 0.000 1.280 66 H CA -1.992 53.878 56.048 -0.297 0.000 1.506 66 H CB 1.548 30.976 29.762 -0.557 0.000 1.514 66 H HN 0.074 nan 8.280 nan 0.000 0.502 67 P HA -0.153 nan 4.420 nan 0.000 0.216 67 P C 1.855 179.157 177.300 0.004 0.000 1.150 67 P CA 1.399 64.488 63.100 -0.018 0.000 0.837 67 P CB 0.286 31.971 31.700 -0.026 0.000 0.786 68 G N -0.926 107.880 108.800 0.011 0.000 2.598 68 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.215 68 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.215 68 G C 0.351 175.268 174.900 0.027 0.000 1.131 68 G CA 0.106 45.216 45.100 0.017 0.000 0.785 68 G HN 0.196 nan 8.290 nan 0.000 0.539 69 V N 1.115 121.051 119.914 0.037 0.000 2.432 69 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 69 V C -0.732 175.414 176.094 0.088 0.000 1.043 69 V CA -0.884 61.456 62.300 0.066 0.000 0.925 69 V CB 1.716 33.587 31.823 0.081 0.000 0.985 69 V HN 0.145 nan 8.190 nan 0.000 0.466 70 D N 4.463 124.908 120.400 0.076 0.000 2.443 70 D HA 0.265 4.905 4.640 -0.000 0.000 0.221 70 D C -0.423 175.922 176.300 0.075 0.000 1.097 70 D CA -0.190 53.853 54.000 0.071 0.000 0.865 70 D CB 1.401 42.229 40.800 0.047 0.000 1.034 70 D HN 0.241 nan 8.370 nan 0.000 0.511 71 V N 5.170 125.144 119.914 0.100 0.000 2.427 71 V HA 0.153 4.273 4.120 -0.000 0.000 0.268 71 V C 0.395 176.515 176.094 0.042 0.000 1.046 71 V CA -0.163 62.171 62.300 0.057 0.000 0.970 71 V CB 0.823 32.705 31.823 0.099 0.000 1.001 71 V HN 0.466 nan 8.190 nan 0.000 0.476 72 Q N 5.717 125.525 119.800 0.014 0.000 2.462 72 Q HA 0.425 4.765 4.340 -0.000 0.000 0.247 72 Q C -0.331 175.710 176.000 0.068 0.000 1.044 72 Q CA -0.370 55.459 55.803 0.044 0.000 0.803 72 Q CB 1.558 30.320 28.738 0.039 0.000 1.190 72 Q HN 0.641 nan 8.270 nan 0.000 0.507 73 R N 1.467 122.037 120.500 0.117 0.000 2.490 73 R HA 0.287 4.627 4.340 -0.000 0.000 0.278 73 R C -0.318 176.056 176.300 0.124 0.000 1.069 73 R CA -0.114 56.103 56.100 0.196 0.000 1.080 73 R CB 0.987 31.498 30.300 0.352 0.000 1.030 73 R HN 0.472 nan 8.270 nan 0.000 0.491 74 E N 1.089 121.334 120.200 0.075 0.000 2.216 74 E HA 0.342 4.692 4.350 -0.000 0.000 0.260 74 E C -1.223 175.166 176.600 -0.352 0.000 0.880 74 E CA -0.676 55.673 56.400 -0.085 0.000 0.765 74 E CB 2.180 31.829 29.700 -0.085 0.000 1.174 74 E HN 0.599 nan 8.360 nan 0.000 0.417 75 A N 2.463 125.056 122.820 -0.379 0.000 2.301 75 A HA 0.850 5.170 4.320 -0.000 0.000 0.312 75 A C -0.432 176.991 177.584 -0.268 0.000 1.182 75 A CA -0.073 51.678 52.037 -0.477 0.000 0.826 75 A CB 0.976 19.813 19.000 -0.270 0.000 1.134 75 A HN 0.682 nan 8.150 nan 0.000 0.501 76 A N 1.360 124.042 122.820 -0.231 0.000 2.515 76 A HA 0.826 5.145 4.320 -0.000 0.000 0.299 76 A C 0.315 177.840 177.584 -0.098 0.000 1.179 76 A CA -0.148 51.797 52.037 -0.155 0.000 0.656 76 A CB 0.079 18.964 19.000 -0.192 0.000 1.306 76 A HN 2.045 nan 8.150 nan 0.000 0.459 77 G N -0.298 108.458 108.800 -0.073 0.000 2.664 77 G HA2 0.415 4.375 3.960 -0.000 0.000 0.242 77 G HA3 0.415 4.375 3.960 -0.000 0.000 0.242 77 G C 0.871 175.743 174.900 -0.047 0.000 1.225 77 G CA 0.592 45.665 45.100 -0.044 0.000 0.849 77 G HN 0.847 nan 8.290 nan 0.000 0.581 78 S N 0.987 116.671 115.700 -0.026 0.000 2.355 78 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 78 S C 2.847 177.426 174.600 -0.035 0.000 1.031 78 S CA 1.324 59.514 58.200 -0.017 0.000 0.993 78 S CB -0.412 62.782 63.200 -0.011 0.000 0.859 78 S HN 0.848 nan 8.310 nan 0.000 0.453 79 A N 1.231 124.025 122.820 -0.044 0.000 1.940 79 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 79 A C 2.109 179.655 177.584 -0.063 0.000 1.176 79 A CA 1.984 53.989 52.037 -0.052 0.000 0.631 79 A CB -0.754 18.217 19.000 -0.047 0.000 0.814 79 A HN 0.456 nan 8.150 nan 0.000 0.446 80 Q N 0.272 120.029 119.800 -0.071 0.000 2.084 80 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 80 Q C 2.166 178.087 176.000 -0.131 0.000 0.978 80 Q CA 2.272 58.017 55.803 -0.098 0.000 0.844 80 Q CB -0.475 28.202 28.738 -0.102 0.000 0.898 80 Q HN 0.547 nan 8.270 nan 0.000 0.426 81 S N -0.791 114.837 115.700 -0.121 0.000 2.368 81 S HA -0.128 4.341 4.470 -0.000 0.000 0.225 81 S C 1.902 176.480 174.600 -0.036 0.000 1.030 81 S CA 1.290 59.416 58.200 -0.124 0.000 0.999 81 S CB -0.411 62.759 63.200 -0.049 0.000 0.844 81 S HN 0.283 nan 8.310 nan 0.000 0.459 82 V N 1.948 121.843 119.914 -0.031 0.000 2.343 82 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 82 V C 2.409 178.455 176.094 -0.081 0.000 1.051 82 V CA 1.614 63.891 62.300 -0.037 0.000 1.036 82 V CB -0.595 31.198 31.823 -0.050 0.000 0.654 82 V HN 0.383 nan 8.190 nan 0.000 0.451 83 R N -0.128 120.318 120.500 -0.090 0.000 2.148 83 R HA -0.130 4.210 4.340 -0.000 0.000 0.227 83 R C 2.357 178.591 176.300 -0.111 0.000 1.103 83 R CA 1.021 57.058 56.100 -0.104 0.000 0.983 83 R CB -0.269 29.979 30.300 -0.087 0.000 0.874 83 R HN 0.520 nan 8.270 nan 0.000 0.451 84 K N 0.489 120.824 120.400 -0.108 0.000 2.063 84 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 84 K C 1.976 178.563 176.600 -0.022 0.000 1.048 84 K CA 1.476 57.709 56.287 -0.089 0.000 0.928 84 K CB -0.103 32.274 32.500 -0.206 0.000 0.713 84 K HN 0.170 nan 8.250 nan 0.000 0.442 85 I N 0.314 120.866 120.570 -0.030 0.000 2.277 85 I HA -0.199 3.970 4.170 -0.000 0.000 0.243 85 I C 2.496 178.313 176.117 -0.501 0.000 1.094 85 I CA 1.390 62.593 61.300 -0.161 0.000 1.393 85 I CB -0.452 37.467 38.000 -0.136 0.000 1.078 85 I HN 0.265 nan 8.210 nan 0.000 0.417 86 T N -2.571 111.676 114.554 -0.513 0.000 3.067 86 T HA 0.072 4.422 4.350 -0.000 0.000 0.261 86 T C 1.454 175.984 174.700 -0.283 0.000 1.110 86 T CA 0.701 62.406 62.100 -0.659 0.000 1.113 86 T CB 0.128 68.781 68.868 -0.358 0.000 0.917 86 T HN 0.223 nan 8.240 nan 0.000 0.499 87 E N 0.748 120.843 120.200 -0.174 0.000 2.406 87 E HA 0.321 4.670 4.350 -0.000 0.000 0.204 87 E C 1.849 178.417 176.600 -0.054 0.000 0.820 87 E CA 0.206 56.559 56.400 -0.079 0.000 1.136 87 E CB 0.096 29.759 29.700 -0.062 0.000 1.129 87 E HN 0.424 nan 8.360 nan 0.000 0.530 88 L N 0.480 121.665 121.223 -0.063 0.000 2.592 88 L HA 0.306 4.646 4.340 -0.000 0.000 0.227 88 L C 1.108 177.971 176.870 -0.012 0.000 1.127 88 L CA 0.456 55.275 54.840 -0.036 0.000 0.884 88 L CB -0.157 41.874 42.059 -0.046 0.000 1.065 88 L HN 0.230 nan 8.230 nan 0.000 0.457 89 G N 1.010 109.801 108.800 -0.014 0.000 2.168 89 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 89 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 89 G C 0.246 175.171 174.900 0.041 0.000 0.997 89 G CA 0.241 45.355 45.100 0.023 0.000 0.708 89 G HN 0.395 nan 8.290 nan 0.000 0.520 90 K N 0.178 120.611 120.400 0.056 0.000 2.144 90 K HA 0.486 4.806 4.320 -0.000 0.000 0.270 90 K C 0.407 177.067 176.600 0.100 0.000 1.005 90 K CA -0.318 56.042 56.287 0.121 0.000 0.932 90 K CB 0.785 33.419 32.500 0.224 0.000 1.021 90 K HN 0.142 nan 8.250 nan 0.000 0.462 91 K N 1.517 121.943 120.400 0.043 0.000 2.235 91 K HA 0.498 4.818 4.320 -0.000 0.000 0.266 91 K C -0.959 175.469 176.600 -0.286 0.000 0.980 91 K CA -0.646 55.600 56.287 -0.069 0.000 0.849 91 K CB 1.918 34.397 32.500 -0.035 0.000 1.098 91 K HN 0.586 nan 8.250 nan 0.000 0.445 92 A N 2.159 124.707 122.820 -0.452 0.000 2.380 92 A HA 0.339 4.658 4.320 -0.000 0.000 0.315 92 A C -0.077 177.288 177.584 -0.365 0.000 1.101 92 A CA -0.707 50.900 52.037 -0.717 0.000 0.771 92 A CB 0.906 19.126 19.000 -1.300 0.000 1.287 92 A HN 0.733 nan 8.150 nan 0.000 0.436 93 D N -0.183 120.027 120.400 -0.316 0.000 2.271 93 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 93 D C 0.012 176.212 176.300 -0.167 0.000 0.967 93 D CA 1.430 55.313 54.000 -0.195 0.000 0.867 93 D CB 0.480 41.174 40.800 -0.176 0.000 0.960 93 D HN 0.213 nan 8.370 nan 0.000 0.509 94 V N 1.968 121.757 119.914 -0.209 0.000 2.733 94 V HA 0.281 4.401 4.120 -0.000 0.000 0.306 94 V C -0.814 175.254 176.094 -0.045 0.000 1.084 94 V CA -0.877 61.366 62.300 -0.095 0.000 0.905 94 V CB 3.301 35.075 31.823 -0.083 0.000 1.010 94 V HN -0.009 nan 8.190 nan 0.000 0.424 95 L N 4.402 125.638 121.223 0.021 0.000 2.356 95 L HA 0.941 5.281 4.340 -0.000 0.000 0.277 95 L C -0.377 176.601 176.870 0.180 0.000 0.996 95 L CA -0.265 54.635 54.840 0.101 0.000 0.822 95 L CB 1.400 43.489 42.059 0.050 0.000 1.256 95 L HN 0.857 nan 8.230 nan 0.000 0.413 96 A N 3.700 126.668 122.820 0.247 0.000 2.332 96 A HA 0.634 4.954 4.320 -0.000 0.000 0.300 96 A C -0.653 177.092 177.584 0.267 0.000 1.153 96 A CA -0.419 51.814 52.037 0.326 0.000 0.764 96 A CB 1.332 20.553 19.000 0.368 0.000 1.174 96 A HN 0.735 nan 8.150 nan 0.000 0.467 97 S N 1.622 117.498 115.700 0.293 0.000 2.509 97 S HA 0.584 5.054 4.470 -0.000 0.000 0.297 97 S C 0.999 175.738 174.600 0.231 0.000 1.118 97 S CA 0.133 58.447 58.200 0.190 0.000 1.074 97 S CB 1.458 64.719 63.200 0.101 0.000 1.038 97 S HN 1.560 nan 8.310 nan 0.000 0.498 98 A N 2.621 125.510 122.820 0.115 0.000 2.206 98 A HA 0.205 4.525 4.320 -0.000 0.000 0.211 98 A C 0.423 177.818 177.584 -0.315 0.000 1.158 98 A CA 0.524 52.472 52.037 -0.148 0.000 0.761 98 A CB -0.314 18.614 19.000 -0.121 0.000 0.801 98 A HN 0.763 nan 8.150 nan 0.000 0.473 99 D N -1.275 119.044 120.400 -0.135 0.000 2.473 99 D HA 0.300 4.940 4.640 -0.000 0.000 0.253 99 D C 0.606 176.840 176.300 -0.111 0.000 1.233 99 D CA -0.839 53.071 54.000 -0.149 0.000 0.908 99 D CB 0.350 41.053 40.800 -0.162 0.000 1.170 99 D HN 0.296 nan 8.370 nan 0.000 0.558 100 Y N 3.299 123.555 120.300 -0.074 0.000 2.256 100 Y HA -0.048 4.503 4.550 0.001 0.000 0.288 100 Y C 1.733 177.552 175.900 -0.135 0.000 1.155 100 Y CA 1.407 59.487 58.100 -0.033 0.000 1.203 100 Y CB -0.563 37.930 38.460 0.055 0.000 0.980 100 Y HN 0.299 nan 8.280 nan 0.000 0.530 101 A N 1.362 123.599 122.820 -0.972 0.000 2.121 101 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 101 A C 2.176 179.521 177.584 -0.398 0.000 1.154 101 A CA 1.293 52.866 52.037 -0.774 0.000 0.679 101 A CB -1.058 17.516 19.000 -0.711 0.000 0.795 101 A HN 0.630 nan 8.150 nan 0.000 0.458 102 L N -0.668 120.384 121.223 -0.285 0.000 2.131 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 102 L C 2.328 179.090 176.870 -0.181 0.000 1.092 102 L CA 1.057 55.788 54.840 -0.182 0.000 0.759 102 L CB -0.529 41.458 42.059 -0.121 0.000 0.903 102 L HN 0.414 nan 8.230 nan 0.000 0.435 103 I N 0.099 120.527 120.570 -0.238 0.000 2.113 103 I HA -0.185 3.985 4.170 -0.000 0.000 0.238 103 I C -0.242 175.708 176.117 -0.279 0.000 1.070 103 I CA 1.372 62.525 61.300 -0.246 0.000 1.332 103 I CB -1.611 36.237 38.000 -0.254 0.000 1.044 103 I HN 0.200 nan 8.210 nan 0.000 0.402 104 P HA -0.141 nan 4.420 nan 0.000 0.218 104 P C 1.793 179.032 177.300 -0.102 0.000 1.149 104 P CA 1.548 64.515 63.100 -0.220 0.000 0.817 104 P CB -0.004 31.575 31.700 -0.202 0.000 0.785 105 S N -0.703 114.916 115.700 -0.136 0.000 2.355 105 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 105 S C 1.814 176.383 174.600 -0.052 0.000 1.031 105 S CA 1.092 59.241 58.200 -0.086 0.000 0.993 105 S CB -0.635 62.498 63.200 -0.111 0.000 0.859 105 S HN 0.038 nan 8.310 nan 0.000 0.453 106 L N -0.548 120.641 121.223 -0.057 0.000 2.642 106 L HA 0.353 4.692 4.340 -0.000 0.000 0.233 106 L C 2.178 179.064 176.870 0.026 0.000 1.077 106 L CA 0.151 54.977 54.840 -0.022 0.000 0.879 106 L CB -0.083 41.949 42.059 -0.045 0.000 1.151 106 L HN 0.281 nan 8.230 nan 0.000 0.495 107 M N -0.992 118.622 119.600 0.024 0.000 2.567 107 M HA 0.156 4.636 4.480 -0.000 0.000 0.261 107 M C 0.246 176.617 176.300 0.119 0.000 1.180 107 M CA 0.259 55.624 55.300 0.108 0.000 1.143 107 M CB 1.074 33.704 32.600 0.049 0.000 1.319 107 M HN -0.139 nan 8.290 nan 0.000 0.490 108 V N 3.171 123.122 119.914 0.062 0.000 2.465 108 V HA 0.165 4.285 4.120 -0.000 0.000 0.279 108 V C -1.439 174.687 176.094 0.054 0.000 1.045 108 V CA -0.776 61.565 62.300 0.069 0.000 0.938 108 V CB 0.773 32.656 31.823 0.100 0.000 0.986 108 V HN 0.234 nan 8.190 nan 0.000 0.467 109 P HA 0.148 nan 4.420 nan 0.000 0.267 109 P C 0.950 178.231 177.300 -0.031 0.000 1.289 109 P CA 0.116 63.231 63.100 0.024 0.000 0.866 109 P CB 0.723 32.435 31.700 0.020 0.000 1.309 110 E N -0.554 119.602 120.200 -0.074 0.000 2.107 110 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 110 E C 0.661 176.967 176.600 -0.490 0.000 0.982 110 E CA 1.064 57.290 56.400 -0.289 0.000 0.809 110 E CB -0.003 29.474 29.700 -0.371 0.000 0.756 110 E HN 0.313 nan 8.360 nan 0.000 0.459 111 Y N -1.389 118.903 120.300 -0.013 0.000 2.445 111 Y HA 0.422 4.972 4.550 -0.001 0.000 0.247 111 Y C 0.120 175.986 175.900 -0.056 0.000 1.129 111 Y CA 0.067 58.150 58.100 -0.028 0.000 1.251 111 Y CB 1.433 39.877 38.460 -0.027 0.000 1.176 111 Y HN -0.062 nan 8.280 nan 0.000 0.522 112 A N -0.698 122.153 122.820 0.052 0.000 2.574 112 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 112 A C -0.726 176.861 177.584 0.005 0.000 1.062 112 A CA -0.564 51.451 52.037 -0.036 0.000 0.686 112 A CB 0.941 19.895 19.000 -0.077 0.000 1.285 112 A HN 0.034 nan 8.150 nan 0.000 0.403 113 D N 0.514 120.916 120.400 0.004 0.000 2.417 113 D HA 0.162 4.802 4.640 -0.000 0.000 0.207 113 D C 0.076 176.544 176.300 0.279 0.000 1.075 113 D CA 1.043 55.130 54.000 0.145 0.000 0.851 113 D CB 0.390 41.318 40.800 0.213 0.000 0.976 113 D HN 0.655 nan 8.370 nan 0.000 0.505 114 W N 0.763 122.143 121.300 0.133 0.000 3.025 114 W HA 0.498 5.158 4.660 0.001 0.000 0.343 114 W C -1.637 175.019 176.519 0.228 0.000 1.246 114 W CA -1.188 56.214 57.345 0.095 0.000 1.178 114 W CB 0.253 29.726 29.460 0.021 0.000 1.463 114 W HN -0.157 nan 8.180 nan 0.000 0.578 115 Y N -0.699 119.865 120.300 0.440 0.000 2.656 115 Y HA 0.816 5.366 4.550 0.001 0.000 0.334 115 Y C -1.507 174.658 175.900 0.441 0.000 1.179 115 Y CA -1.619 56.670 58.100 0.315 0.000 1.050 115 Y CB 1.019 39.570 38.460 0.152 0.000 1.308 115 Y HN 0.794 nan 8.280 nan 0.000 0.456 116 A N 1.451 124.584 122.820 0.521 0.000 2.359 116 A HA 0.871 5.191 4.320 -0.000 0.000 0.303 116 A C -1.084 176.734 177.584 0.391 0.000 1.066 116 A CA -0.456 51.793 52.037 0.353 0.000 0.730 116 A CB 0.888 20.102 19.000 0.356 0.000 1.211 116 A HN 1.587 nan 8.150 nan 0.000 0.439 117 A N 1.789 124.720 122.820 0.185 0.000 2.302 117 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 117 A C 0.101 177.732 177.584 0.078 0.000 1.235 117 A CA -0.167 51.897 52.037 0.044 0.000 0.876 117 A CB -0.596 18.220 19.000 -0.307 0.000 1.133 117 A HN 1.782 nan 8.150 nan 0.000 0.533 118 F N 0.662 120.617 119.950 0.009 0.000 2.834 118 F HA 0.721 5.247 4.527 -0.000 0.000 0.332 118 F C 0.343 176.066 175.800 -0.128 0.000 1.056 118 F CA -0.006 57.956 58.000 -0.063 0.000 1.178 118 F CB 0.060 39.006 39.000 -0.089 0.000 1.037 118 F HN 0.695 nan 8.300 nan 0.000 0.580 119 A N 1.353 123.825 122.820 -0.580 0.000 2.564 119 A HA 0.836 5.155 4.320 -0.000 0.000 0.291 119 A C -1.182 176.354 177.584 -0.081 0.000 1.102 119 A CA -0.986 50.848 52.037 -0.338 0.000 0.660 119 A CB 1.449 20.088 19.000 -0.601 0.000 1.283 119 A HN 0.401 nan 8.150 nan 0.000 0.430 120 R N 0.737 121.285 120.500 0.081 0.000 2.799 120 R HA 0.592 4.932 4.340 -0.000 0.000 0.270 120 R C -1.585 174.799 176.300 0.141 0.000 1.010 120 R CA -0.841 55.308 56.100 0.081 0.000 0.916 120 R CB 1.156 31.472 30.300 0.028 0.000 1.228 120 R HN 0.639 nan 8.270 nan 0.000 0.469 121 N N 0.373 119.068 118.700 -0.008 0.000 2.502 121 N HA 0.240 4.979 4.740 -0.000 0.000 0.280 121 N C -1.066 174.433 175.510 -0.020 0.000 1.223 121 N CA -0.443 52.585 53.050 -0.036 0.000 0.966 121 N CB 1.956 40.254 38.487 -0.315 0.000 1.203 121 N HN 0.605 nan 8.380 nan 0.000 0.565 122 Q N 0.554 120.374 119.800 0.032 0.000 2.284 122 Q HA 0.300 4.640 4.340 -0.000 0.000 0.269 122 Q C -1.388 174.661 176.000 0.082 0.000 1.026 122 Q CA -0.776 55.047 55.803 0.034 0.000 0.831 122 Q CB 1.346 30.096 28.738 0.020 0.000 1.322 122 Q HN 0.332 nan 8.270 nan 0.000 0.419 123 M N 3.921 123.550 119.600 0.048 0.000 2.200 123 M HA 0.311 4.791 4.480 -0.000 0.000 0.355 123 M C -0.222 176.033 176.300 -0.073 0.000 1.283 123 M CA -0.161 55.149 55.300 0.016 0.000 1.124 123 M CB -0.123 32.465 32.600 -0.021 0.000 1.625 123 M HN 0.754 nan 8.290 nan 0.000 0.463 124 I N 1.558 122.065 120.570 -0.106 0.000 3.239 124 I HA 0.731 4.900 4.170 -0.000 0.000 0.314 124 I C -1.380 174.636 176.117 -0.169 0.000 1.126 124 I CA -1.315 59.904 61.300 -0.136 0.000 0.973 124 I CB 1.403 39.303 38.000 -0.167 0.000 1.252 124 I HN 0.468 nan 8.210 nan 0.000 0.463 125 L N 2.634 123.768 121.223 -0.147 0.000 2.294 125 L HA 0.891 5.231 4.340 -0.000 0.000 0.283 125 L C -0.145 176.835 176.870 0.183 0.000 1.015 125 L CA -0.220 54.536 54.840 -0.140 0.000 0.831 125 L CB 0.575 42.433 42.059 -0.334 0.000 1.217 125 L HN 0.957 nan 8.230 nan 0.000 0.420 126 A N 4.791 127.704 122.820 0.155 0.000 2.304 126 A HA 0.727 5.047 4.320 -0.000 0.000 0.301 126 A C -1.125 176.559 177.584 0.166 0.000 1.132 126 A CA -0.161 51.978 52.037 0.170 0.000 0.819 126 A CB 0.447 19.492 19.000 0.076 0.000 1.094 126 A HN 0.829 nan 8.150 nan 0.000 0.492 127 Y N -1.099 119.159 120.300 -0.070 0.000 2.744 127 Y HA 0.801 5.351 4.550 -0.001 0.000 0.330 127 Y C -0.115 175.673 175.900 -0.187 0.000 1.263 127 Y CA -0.412 57.531 58.100 -0.262 0.000 1.065 127 Y CB 0.825 39.117 38.460 -0.281 0.000 1.306 127 Y HN 0.905 nan 8.280 nan 0.000 0.459 128 T N -2.185 112.330 114.554 -0.066 0.000 2.742 128 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 128 T C 0.123 174.866 174.700 0.072 0.000 1.025 128 T CA -0.366 61.705 62.100 -0.048 0.000 1.020 128 T CB 1.096 69.940 68.868 -0.040 0.000 1.317 128 T HN 0.924 nan 8.240 nan 0.000 0.538 129 N N 0.033 118.760 118.700 0.044 0.000 2.520 129 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 129 N C 0.909 176.429 175.510 0.017 0.000 1.068 129 N CA 0.898 53.981 53.050 0.055 0.000 0.911 129 N CB -0.518 37.992 38.487 0.038 0.000 0.961 129 N HN 0.816 nan 8.380 nan 0.000 0.446 130 E N -0.343 119.849 120.200 -0.014 0.000 2.474 130 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 130 E C -0.289 176.254 176.600 -0.096 0.000 1.041 130 E CA -0.098 56.273 56.400 -0.049 0.000 0.874 130 E CB 0.272 29.942 29.700 -0.050 0.000 0.914 130 E HN 0.209 nan 8.360 nan 0.000 0.498 131 S N 1.746 117.377 115.700 -0.114 0.000 2.548 131 S HA 0.124 4.594 4.470 -0.000 0.000 0.277 131 S C 0.094 174.571 174.600 -0.205 0.000 1.315 131 S CA -0.278 57.779 58.200 -0.238 0.000 1.050 131 S CB 0.831 63.769 63.200 -0.438 0.000 0.918 131 S HN 0.081 nan 8.310 nan 0.000 0.497 132 K N 2.086 122.346 120.400 -0.234 0.000 2.447 132 K HA 0.016 4.336 4.320 -0.000 0.000 0.281 132 K C -0.544 175.908 176.600 -0.245 0.000 1.031 132 K CA 0.255 56.296 56.287 -0.410 0.000 1.019 132 K CB -0.121 32.081 32.500 -0.498 0.000 0.918 132 K HN 0.654 nan 8.250 nan 0.000 0.476 133 Y N -0.280 120.051 120.300 0.053 0.000 4.668 133 Y HA -0.255 4.295 4.550 -0.001 0.000 0.234 133 Y C 1.463 177.377 175.900 0.023 0.000 1.056 133 Y CA 0.685 58.808 58.100 0.039 0.000 2.025 133 Y CB -2.374 36.105 38.460 0.032 0.000 1.613 133 Y HN 0.972 nan 8.280 nan 0.000 0.653 134 G N 0.176 109.012 108.800 0.060 0.000 2.450 134 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 134 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 134 G C 1.359 176.256 174.900 -0.004 0.000 1.130 134 G CA 1.281 46.340 45.100 -0.068 0.000 0.760 134 G HN 0.476 nan 8.290 nan 0.000 0.557 135 D N 0.389 120.826 120.400 0.063 0.000 2.219 135 D HA -0.041 4.598 4.640 -0.000 0.000 0.205 135 D C 2.271 178.602 176.300 0.052 0.000 0.970 135 D CA 0.720 54.763 54.000 0.071 0.000 0.851 135 D CB -0.073 40.767 40.800 0.066 0.000 0.943 135 D HN 0.454 nan 8.370 nan 0.000 0.488 136 E N -0.061 120.169 120.200 0.050 0.000 2.230 136 E HA 0.061 4.410 4.350 -0.000 0.000 0.192 136 E C 1.009 177.595 176.600 -0.023 0.000 0.987 136 E CA -0.206 56.204 56.400 0.018 0.000 0.841 136 E CB 0.648 30.359 29.700 0.019 0.000 0.783 136 E HN 0.244 nan 8.360 nan 0.000 0.481 137 I N 2.199 122.736 120.570 -0.055 0.000 2.575 137 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 137 I C -0.429 175.669 176.117 -0.031 0.000 1.085 137 I CA -0.178 61.061 61.300 -0.102 0.000 1.403 137 I CB 0.380 38.248 38.000 -0.220 0.000 1.409 137 I HN 0.090 nan 8.210 nan 0.000 0.557 138 N N 1.920 120.628 118.700 0.012 0.000 3.106 138 N HA 0.222 4.962 4.740 -0.000 0.000 0.253 138 N C -0.110 175.503 175.510 0.172 0.000 1.506 138 N CA -0.613 52.487 53.050 0.083 0.000 0.876 138 N CB 0.713 39.240 38.487 0.066 0.000 1.452 138 N HN 0.337 nan 8.380 nan 0.000 0.542 139 T N -0.843 113.835 114.554 0.206 0.000 2.803 139 T HA -0.092 4.257 4.350 -0.000 0.000 0.269 139 T C 0.293 175.278 174.700 0.475 0.000 1.052 139 T CA 1.628 63.927 62.100 0.332 0.000 1.136 139 T CB -0.446 68.571 68.868 0.248 0.000 0.864 139 T HN 0.505 nan 8.240 nan 0.000 0.467 140 D N 1.525 122.093 120.400 0.280 0.000 2.234 140 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 140 D C 1.713 177.934 176.300 -0.130 0.000 0.962 140 D CA 0.812 54.942 54.000 0.217 0.000 0.855 140 D CB -0.189 40.695 40.800 0.140 0.000 0.951 140 D HN 0.564 nan 8.370 nan 0.000 0.500 141 N N -0.047 118.514 118.700 -0.232 0.000 2.160 141 N HA -0.056 4.684 4.740 -0.000 0.000 0.226 141 N C 1.522 176.619 175.510 -0.690 0.000 1.256 141 N CA -0.383 52.323 53.050 -0.573 0.000 0.890 141 N CB -0.822 37.456 38.487 -0.349 0.000 1.116 141 N HN 0.269 nan 8.380 nan 0.000 0.517 142 W N 1.342 122.369 121.300 -0.455 0.000 2.338 142 W HA -0.179 4.481 4.660 -0.001 0.000 0.304 142 W C 1.127 177.392 176.519 -0.423 0.000 1.212 142 W CA 1.039 58.145 57.345 -0.398 0.000 1.264 142 W CB -1.402 27.904 29.460 -0.257 0.000 1.142 142 W HN 0.171 nan 8.180 nan 0.000 0.512 143 Y N 0.858 120.345 120.300 -1.355 0.000 2.439 143 Y HA 0.061 4.611 4.550 -0.000 0.000 0.292 143 Y C 2.193 177.735 175.900 -0.597 0.000 1.130 143 Y CA 1.293 58.704 58.100 -1.148 0.000 1.254 143 Y CB -1.230 36.294 38.460 -1.561 0.000 1.000 143 Y HN -0.104 nan 8.280 nan 0.000 0.554 144 E N 1.088 120.694 120.200 -0.989 0.000 2.072 144 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 144 E C 2.196 178.572 176.600 -0.373 0.000 0.985 144 E CA 1.024 57.079 56.400 -0.575 0.000 0.801 144 E CB -0.137 29.189 29.700 -0.623 0.000 0.750 144 E HN 0.465 nan 8.360 nan 0.000 0.452 145 I N 1.525 121.863 120.570 -0.387 0.000 2.163 145 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 145 I C 2.556 178.585 176.117 -0.147 0.000 1.085 145 I CA 1.104 62.246 61.300 -0.264 0.000 1.347 145 I CB -1.266 36.560 38.000 -0.289 0.000 1.044 145 I HN 0.095 nan 8.210 nan 0.000 0.408 146 L N -0.097 121.017 121.223 -0.183 0.000 2.191 146 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 146 L C 2.575 179.503 176.870 0.096 0.000 1.103 146 L CA 0.996 55.825 54.840 -0.018 0.000 0.769 146 L CB -0.587 41.356 42.059 -0.193 0.000 0.908 146 L HN 0.221 nan 8.230 nan 0.000 0.438 147 R N -0.103 120.386 120.500 -0.019 0.000 2.235 147 R HA -0.003 4.336 4.340 -0.000 0.000 0.213 147 R C 0.554 176.871 176.300 0.028 0.000 1.059 147 R CA 0.135 56.245 56.100 0.017 0.000 0.997 147 R CB -0.038 30.237 30.300 -0.043 0.000 0.884 147 R HN 0.333 nan 8.270 nan 0.000 0.462 148 R N 1.482 121.986 120.500 0.007 0.000 2.537 148 R HA 0.009 4.349 4.340 -0.000 0.000 0.280 148 R C -1.571 174.782 176.300 0.088 0.000 1.058 148 R CA -1.145 54.964 56.100 0.014 0.000 1.057 148 R CB 0.263 30.538 30.300 -0.041 0.000 0.973 148 R HN 0.016 nan 8.270 nan 0.000 0.438 149 P HA -0.177 nan 4.420 nan 0.000 0.220 149 P C 0.085 177.434 177.300 0.083 0.000 1.148 149 P CA 1.290 64.430 63.100 0.067 0.000 0.803 149 P CB 0.184 31.910 31.700 0.042 0.000 0.782 150 D N -0.775 119.696 120.400 0.119 0.000 2.340 150 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 150 D C 0.537 176.919 176.300 0.138 0.000 1.039 150 D CA -0.001 54.069 54.000 0.117 0.000 0.866 150 D CB -0.484 40.397 40.800 0.134 0.000 0.913 150 D HN 0.027 nan 8.370 nan 0.000 0.523 151 V N 0.998 121.030 119.914 0.197 0.000 2.465 151 V HA 0.278 4.398 4.120 -0.000 0.000 0.279 151 V C 0.303 176.514 176.094 0.196 0.000 1.045 151 V CA -0.761 61.693 62.300 0.256 0.000 0.938 151 V CB 1.433 33.478 31.823 0.371 0.000 0.986 151 V HN 0.048 nan 8.190 nan 0.000 0.467 152 R N 4.124 124.715 120.500 0.151 0.000 2.562 152 R HA 0.614 4.953 4.340 -0.000 0.000 0.298 152 R C -1.603 174.776 176.300 0.133 0.000 0.961 152 R CA -0.536 55.564 56.100 0.001 0.000 0.881 152 R CB 1.636 31.905 30.300 -0.051 0.000 1.159 152 R HN 0.752 nan 8.270 nan 0.000 0.450 153 Y N -0.059 120.359 120.300 0.195 0.000 2.570 153 Y HA 0.813 5.363 4.550 -0.001 0.000 0.345 153 Y C -0.111 175.917 175.900 0.213 0.000 1.014 153 Y CA -1.344 56.916 58.100 0.266 0.000 1.063 153 Y CB 1.554 40.258 38.460 0.407 0.000 1.272 153 Y HN 0.626 nan 8.280 nan 0.000 0.477 154 G N 1.103 110.138 108.800 0.392 0.000 2.481 154 G HA2 0.732 4.692 3.960 -0.000 0.000 0.315 154 G HA3 0.732 4.692 3.960 -0.000 0.000 0.315 154 G C -1.807 173.322 174.900 0.382 0.000 1.231 154 G CA -1.019 44.181 45.100 0.168 0.000 0.968 154 G HN 0.863 nan 8.290 nan 0.000 0.482 155 F N -1.048 118.989 119.950 0.144 0.000 2.693 155 F HA 0.739 5.265 4.527 -0.002 0.000 0.309 155 F C -0.191 175.613 175.800 0.007 0.000 1.129 155 F CA -1.413 56.628 58.000 0.068 0.000 0.948 155 F CB 0.824 39.797 39.000 -0.045 0.000 1.315 155 F HN 0.434 nan 8.300 nan 0.000 0.447 156 S N 1.035 116.836 115.700 0.169 0.000 2.603 156 S HA 0.134 4.603 4.470 -0.000 0.000 0.268 156 S C -0.145 174.529 174.600 0.124 0.000 1.317 156 S CA -0.742 57.496 58.200 0.064 0.000 1.012 156 S CB 0.399 63.610 63.200 0.018 0.000 0.926 156 S HN 0.770 nan 8.310 nan 0.000 0.539 157 N N 2.691 121.424 118.700 0.056 0.000 2.414 157 N HA -0.008 4.732 4.740 -0.000 0.000 0.268 157 N C -1.758 173.822 175.510 0.116 0.000 1.286 157 N CA -1.153 51.946 53.050 0.082 0.000 0.896 157 N CB 0.850 39.363 38.487 0.043 0.000 1.093 157 N HN 0.241 nan 8.380 nan 0.000 0.480 158 P HA -0.033 nan 4.420 nan 0.000 0.229 158 P C 0.662 178.088 177.300 0.210 0.000 1.160 158 P CA 0.659 63.873 63.100 0.190 0.000 0.777 158 P CB 0.409 32.230 31.700 0.201 0.000 0.814 159 N N 0.367 119.154 118.700 0.145 0.000 2.120 159 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 159 N C 1.214 176.797 175.510 0.122 0.000 1.024 159 N CA 1.349 54.471 53.050 0.119 0.000 0.852 159 N CB -0.410 38.125 38.487 0.081 0.000 1.003 159 N HN 0.168 nan 8.380 nan 0.000 0.424 160 D N -0.416 120.042 120.400 0.097 0.000 2.262 160 D HA 0.016 4.655 4.640 -0.000 0.000 0.212 160 D C -0.117 176.220 176.300 0.062 0.000 0.964 160 D CA 0.718 54.759 54.000 0.069 0.000 0.875 160 D CB 0.224 41.051 40.800 0.044 0.000 0.996 160 D HN 0.102 nan 8.370 nan 0.000 0.497 161 D N -0.881 119.542 120.400 0.038 0.000 2.593 161 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 161 D C -2.023 174.149 176.300 -0.213 0.000 1.140 161 D CA -2.256 51.723 54.000 -0.035 0.000 0.855 161 D CB 2.674 43.459 40.800 -0.025 0.000 1.267 161 D HN -0.288 nan 8.370 nan 0.000 0.532 162 P HA -0.111 nan 4.420 nan 0.000 0.216 162 P C 1.024 177.907 177.300 -0.696 0.000 1.150 162 P CA 1.409 63.971 63.100 -0.896 0.000 0.843 162 P CB 0.268 31.765 31.700 -0.337 0.000 0.787 163 A N -0.225 122.422 122.820 -0.289 0.000 1.948 163 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 163 A C 2.447 179.878 177.584 -0.255 0.000 1.177 163 A CA 2.165 54.011 52.037 -0.318 0.000 0.636 163 A CB -1.844 16.946 19.000 -0.350 0.000 0.815 163 A HN 0.296 nan 8.150 nan 0.000 0.449 164 G N -0.464 108.220 108.800 -0.193 0.000 2.434 164 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 164 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 164 G C 1.487 176.355 174.900 -0.052 0.000 1.202 164 G CA 1.276 46.353 45.100 -0.037 0.000 0.788 164 G HN 0.830 nan 8.290 nan 0.000 0.539 165 Y N 0.548 120.844 120.300 -0.006 0.000 2.373 165 Y HA 0.215 4.765 4.550 0.001 0.000 0.293 165 Y C 2.677 178.531 175.900 -0.077 0.000 1.129 165 Y CA 0.648 58.724 58.100 -0.040 0.000 1.226 165 Y CB -0.572 37.873 38.460 -0.025 0.000 1.000 165 Y HN 0.045 nan 8.280 nan 0.000 0.549 166 R N 0.980 121.409 120.500 -0.117 0.000 2.096 166 R HA -0.139 4.200 4.340 -0.000 0.000 0.235 166 R C 2.586 178.823 176.300 -0.105 0.000 1.127 166 R CA 1.584 57.648 56.100 -0.060 0.000 0.968 166 R CB -0.497 29.743 30.300 -0.100 0.000 0.861 166 R HN 0.617 nan 8.270 nan 0.000 0.440 167 S N 0.697 116.273 115.700 -0.207 0.000 2.383 167 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 167 S C 1.859 176.191 174.600 -0.447 0.000 1.030 167 S CA 0.855 58.795 58.200 -0.434 0.000 1.002 167 S CB -0.096 62.660 63.200 -0.741 0.000 0.829 167 S HN 0.215 nan 8.310 nan 0.000 0.467 168 Q N 1.045 120.676 119.800 -0.283 0.000 2.083 168 Q HA 0.142 4.482 4.340 -0.000 0.000 0.198 168 Q C 2.378 178.346 176.000 -0.053 0.000 0.969 168 Q CA 1.341 57.087 55.803 -0.094 0.000 0.838 168 Q CB -0.597 28.134 28.738 -0.012 0.000 0.900 168 Q HN 0.646 nan 8.270 nan 0.000 0.436 169 M N -0.105 119.463 119.600 -0.053 0.000 2.080 169 M HA -0.157 4.322 4.480 -0.000 0.000 0.260 169 M C 2.296 178.589 176.300 -0.012 0.000 1.068 169 M CA 1.203 56.476 55.300 -0.046 0.000 1.109 169 M CB -0.383 32.213 32.600 -0.006 0.000 1.342 169 M HN -0.032 nan 8.290 nan 0.000 0.405 170 V N -0.008 119.910 119.914 0.007 0.000 2.343 170 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 170 V C 2.304 178.512 176.094 0.189 0.000 1.051 170 V CA 2.242 64.579 62.300 0.061 0.000 1.036 170 V CB -0.931 30.924 31.823 0.052 0.000 0.654 170 V HN 0.520 nan 8.190 nan 0.000 0.451 171 T N -0.976 113.711 114.554 0.223 0.000 2.821 171 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 171 T C 1.917 176.777 174.700 0.267 0.000 1.046 171 T CA 1.317 63.633 62.100 0.360 0.000 1.139 171 T CB -0.208 68.848 68.868 0.314 0.000 0.871 171 T HN 0.346 nan 8.240 nan 0.000 0.454 172 Q N 0.742 120.609 119.800 0.113 0.000 2.083 172 Q HA 0.070 4.410 4.340 -0.000 0.000 0.198 172 Q C 2.358 178.371 176.000 0.021 0.000 0.969 172 Q CA 1.049 56.824 55.803 -0.047 0.000 0.838 172 Q CB -0.416 28.101 28.738 -0.369 0.000 0.900 172 Q HN 0.499 nan 8.270 nan 0.000 0.436 173 L N 0.456 121.709 121.223 0.051 0.000 2.079 173 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 173 L C 2.522 179.472 176.870 0.134 0.000 1.081 173 L CA 1.051 55.942 54.840 0.086 0.000 0.752 173 L CB -0.697 41.421 42.059 0.099 0.000 0.896 173 L HN 0.154 nan 8.230 nan 0.000 0.433 174 A N -0.018 122.927 122.820 0.209 0.000 1.986 174 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 174 A C 2.151 179.865 177.584 0.217 0.000 1.171 174 A CA 1.880 54.111 52.037 0.324 0.000 0.640 174 A CB -0.436 18.845 19.000 0.468 0.000 0.811 174 A HN 0.518 nan 8.150 nan 0.000 0.451 175 E N -0.773 119.484 120.200 0.096 0.000 2.058 175 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 175 E C 2.284 178.911 176.600 0.045 0.000 0.997 175 E CA 1.382 57.802 56.400 0.033 0.000 0.801 175 E CB -0.237 29.476 29.700 0.020 0.000 0.746 175 E HN 0.623 nan 8.360 nan 0.000 0.450 176 S N -0.291 115.442 115.700 0.055 0.000 2.406 176 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 176 S C 1.886 176.495 174.600 0.016 0.000 1.020 176 S CA 0.667 58.888 58.200 0.034 0.000 0.965 176 S CB -0.219 63.005 63.200 0.040 0.000 0.798 176 S HN 0.371 nan 8.310 nan 0.000 0.488 177 Y N 0.738 120.980 120.300 -0.096 0.000 2.163 177 Y HA -0.057 4.492 4.550 -0.000 0.000 0.288 177 Y C 1.323 177.051 175.900 -0.287 0.000 1.136 177 Y CA 1.769 59.726 58.100 -0.238 0.000 1.147 177 Y CB -0.317 37.907 38.460 -0.394 0.000 0.987 177 Y HN 0.380 nan 8.280 nan 0.000 0.509 178 Y N 0.335 120.660 120.300 0.042 0.000 2.466 178 Y HA 0.163 4.713 4.550 -0.001 0.000 0.272 178 Y C 0.235 176.091 175.900 -0.072 0.000 1.169 178 Y CA 0.173 58.255 58.100 -0.030 0.000 1.285 178 Y CB -0.819 37.618 38.460 -0.039 0.000 1.078 178 Y HN 0.171 nan 8.280 nan 0.000 0.523 179 N N 1.094 119.813 118.700 0.032 0.000 2.738 179 N HA -0.215 4.524 4.740 -0.000 0.000 0.249 179 N C -1.368 174.151 175.510 0.014 0.000 1.047 179 N CA 0.770 53.824 53.050 0.008 0.000 0.707 179 N CB -0.799 37.683 38.487 -0.008 0.000 0.937 179 N HN 0.259 nan 8.380 nan 0.000 0.545 180 D N 0.581 120.978 120.400 -0.006 0.000 2.402 180 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 180 D C -0.256 176.018 176.300 -0.043 0.000 1.294 180 D CA -0.628 53.351 54.000 -0.035 0.000 0.948 180 D CB 0.653 41.396 40.800 -0.095 0.000 1.202 180 D HN 0.236 nan 8.370 nan 0.000 0.561 181 D N 2.794 123.185 120.400 -0.015 0.000 2.323 181 D HA -0.037 4.603 4.640 -0.000 0.000 0.239 181 D C 0.777 177.081 176.300 0.008 0.000 1.129 181 D CA 0.047 54.047 54.000 -0.001 0.000 0.865 181 D CB 0.198 41.003 40.800 0.007 0.000 0.913 181 D HN 0.259 nan 8.370 nan 0.000 0.517 182 M N -0.142 119.452 119.600 -0.010 0.000 2.347 182 M HA 0.284 4.764 4.480 -0.000 0.000 0.302 182 M C 1.416 177.706 176.300 -0.016 0.000 1.051 182 M CA -0.234 55.066 55.300 -0.000 0.000 0.988 182 M CB 0.287 32.886 32.600 -0.002 0.000 1.475 182 M HN 0.045 nan 8.290 nan 0.000 0.530 183 I N -0.584 119.955 120.570 -0.052 0.000 2.163 183 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 183 I C 2.356 178.469 176.117 -0.007 0.000 1.081 183 I CA 1.594 62.837 61.300 -0.095 0.000 1.353 183 I CB -0.462 37.382 38.000 -0.261 0.000 1.054 183 I HN 0.176 nan 8.210 nan 0.000 0.407 184 Y N 1.548 121.820 120.300 -0.047 0.000 2.242 184 Y HA -0.301 4.248 4.550 -0.001 0.000 0.291 184 Y C 2.324 178.225 175.900 0.003 0.000 1.137 184 Y CA 1.846 59.935 58.100 -0.019 0.000 1.181 184 Y CB -0.265 38.186 38.460 -0.015 0.000 0.989 184 Y HN 0.207 nan 8.280 nan 0.000 0.527 185 D N -0.033 120.385 120.400 0.030 0.000 2.084 185 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 185 D C 1.536 177.802 176.300 -0.056 0.000 0.990 185 D CA 1.826 55.818 54.000 -0.014 0.000 0.826 185 D CB -0.195 40.628 40.800 0.039 0.000 0.971 185 D HN 0.362 nan 8.370 nan 0.000 0.453 186 D N -0.122 120.259 120.400 -0.031 0.000 2.117 186 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 186 D C 2.241 178.545 176.300 0.008 0.000 0.987 186 D CA 0.532 54.526 54.000 -0.009 0.000 0.829 186 D CB -0.124 40.675 40.800 -0.002 0.000 0.961 186 D HN 0.328 nan 8.370 nan 0.000 0.460 187 L N -0.687 120.519 121.223 -0.029 0.000 2.202 187 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 187 L C 2.043 178.941 176.870 0.047 0.000 1.083 187 L CA 0.606 55.481 54.840 0.058 0.000 0.790 187 L CB -0.056 41.971 42.059 -0.053 0.000 0.942 187 L HN 0.010 nan 8.230 nan 0.000 0.452 188 M N -1.088 118.361 119.600 -0.252 0.000 2.999 188 M HA 0.096 4.576 4.480 -0.000 0.000 0.246 188 M C 2.211 178.354 176.300 -0.262 0.000 1.478 188 M CA 0.933 56.016 55.300 -0.363 0.000 1.243 188 M CB -0.614 31.409 32.600 -0.960 0.000 1.213 188 M HN 0.067 nan 8.290 nan 0.000 0.564 189 L N 0.479 121.510 121.223 -0.320 0.000 2.083 189 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 189 L C 2.540 179.392 176.870 -0.029 0.000 1.083 189 L CA 1.325 56.106 54.840 -0.099 0.000 0.752 189 L CB -0.932 41.111 42.059 -0.026 0.000 0.899 189 L HN 0.284 nan 8.230 nan 0.000 0.433 190 A N -0.520 122.283 122.820 -0.028 0.000 2.119 190 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 190 A C 1.635 179.229 177.584 0.016 0.000 1.153 190 A CA 1.157 53.196 52.037 0.003 0.000 0.692 190 A CB -0.211 18.795 19.000 0.010 0.000 0.799 190 A HN 0.456 nan 8.150 nan 0.000 0.458 191 N N -0.712 118.001 118.700 0.023 0.000 2.159 191 N HA 0.075 4.815 4.740 -0.000 0.000 0.217 191 N C 0.042 175.581 175.510 0.048 0.000 1.223 191 N CA 0.988 54.061 53.050 0.038 0.000 0.896 191 N CB 1.041 39.566 38.487 0.064 0.000 1.064 191 N HN 0.615 nan 8.380 nan 0.000 0.518 192 T N -5.043 109.540 114.554 0.048 0.000 2.787 192 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 192 T C 0.696 175.430 174.700 0.056 0.000 1.221 192 T CA -0.619 61.521 62.100 0.067 0.000 1.006 192 T CB 1.460 70.399 68.868 0.119 0.000 1.328 192 T HN -0.132 nan 8.240 nan 0.000 0.509 193 G N 0.018 108.856 108.800 0.064 0.000 3.141 193 G HA2 0.290 4.250 3.960 -0.000 0.000 0.218 193 G HA3 0.290 4.250 3.960 -0.000 0.000 0.218 193 G C 0.497 175.446 174.900 0.083 0.000 1.170 193 G CA -0.414 44.722 45.100 0.060 0.000 0.769 193 G HN 0.663 nan 8.290 nan 0.000 0.546 194 M N 1.869 121.531 119.600 0.105 0.000 2.245 194 M HA 0.301 4.780 4.480 -0.000 0.000 0.344 194 M C 0.738 177.131 176.300 0.154 0.000 1.170 194 M CA 0.325 55.711 55.300 0.143 0.000 1.135 194 M CB 0.997 33.702 32.600 0.174 0.000 1.574 194 M HN 0.168 nan 8.290 nan 0.000 0.452 195 T N 0.634 115.304 114.554 0.193 0.000 2.888 195 T HA 0.841 5.191 4.350 -0.000 0.000 0.288 195 T C -0.996 173.863 174.700 0.264 0.000 1.063 195 T CA -1.070 61.148 62.100 0.196 0.000 1.010 195 T CB 1.808 70.750 68.868 0.124 0.000 1.214 195 T HN 0.705 nan 8.240 nan 0.000 0.533 196 L N 1.322 122.684 121.223 0.231 0.000 2.464 196 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 196 L C -0.625 176.341 176.870 0.161 0.000 0.965 196 L CA -0.364 54.582 54.840 0.176 0.000 0.833 196 L CB 2.182 44.314 42.059 0.122 0.000 1.296 196 L HN 1.218 nan 8.230 nan 0.000 0.405 197 T N -0.602 114.046 114.554 0.158 0.000 2.930 197 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 197 T C -0.420 174.309 174.700 0.049 0.000 1.052 197 T CA -0.693 61.478 62.100 0.118 0.000 1.017 197 T CB 1.851 70.831 68.868 0.187 0.000 1.137 197 T HN 0.475 nan 8.240 nan 0.000 0.511 198 T N 2.133 116.709 114.554 0.036 0.000 2.758 198 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 198 T C -0.390 174.319 174.700 0.015 0.000 0.981 198 T CA -0.637 61.471 62.100 0.012 0.000 0.965 198 T CB 0.771 69.645 68.868 0.010 0.000 0.927 198 T HN 0.646 nan 8.240 nan 0.000 0.448 199 E N 2.169 122.371 120.200 0.003 0.000 2.289 199 E HA 0.129 4.479 4.350 -0.000 0.000 0.278 199 E C 0.879 177.480 176.600 0.002 0.000 1.032 199 E CA -0.413 55.990 56.400 0.005 0.000 0.854 199 E CB 1.051 30.747 29.700 -0.006 0.000 1.046 199 E HN 0.612 nan 8.360 nan 0.000 0.409 200 E N 3.253 123.456 120.200 0.006 0.000 2.399 200 E HA -0.370 3.980 4.350 -0.000 0.000 0.231 200 E C 1.136 177.736 176.600 0.001 0.000 1.124 200 E CA 2.508 58.910 56.400 0.004 0.000 0.941 200 E CB -0.247 29.455 29.700 0.004 0.000 0.790 200 E HN 0.734 nan 8.360 nan 0.000 0.461 201 N N -2.311 116.388 118.700 -0.001 0.000 2.449 201 N HA 0.038 4.778 4.740 -0.000 0.000 0.191 201 N C 1.251 176.759 175.510 -0.003 0.000 1.161 201 N CA 0.498 53.546 53.050 -0.003 0.000 0.863 201 N CB 0.569 39.054 38.487 -0.004 0.000 0.980 201 N HN 0.269 nan 8.380 nan 0.000 0.458 202 G N -0.244 108.554 108.800 -0.004 0.000 2.213 202 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.236 202 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.236 202 G C 0.127 175.021 174.900 -0.010 0.000 0.991 202 G CA 0.236 45.334 45.100 -0.004 0.000 0.629 202 G HN 0.398 nan 8.290 nan 0.000 0.517 203 T N 1.929 116.474 114.554 -0.014 0.000 2.870 203 T HA 0.549 4.898 4.350 -0.000 0.000 0.300 203 T C 0.706 175.383 174.700 -0.039 0.000 0.989 203 T CA 0.613 62.698 62.100 -0.025 0.000 1.139 203 T CB 1.492 70.343 68.868 -0.029 0.000 0.920 203 T HN 1.337 nan 8.240 nan 0.000 0.537 204 A N 3.495 126.281 122.820 -0.056 0.000 2.362 204 A HA 0.532 4.852 4.320 -0.000 0.000 0.276 204 A C -0.290 177.220 177.584 -0.123 0.000 1.153 204 A CA -0.505 51.481 52.037 -0.085 0.000 0.813 204 A CB -0.048 18.883 19.000 -0.114 0.000 1.081 204 A HN 0.658 nan 8.150 nan 0.000 0.507 205 L N 4.552 125.697 121.223 -0.131 0.000 2.294 205 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 205 L C -0.588 176.105 176.870 -0.295 0.000 1.015 205 L CA -0.290 54.415 54.840 -0.224 0.000 0.831 205 L CB 0.723 42.646 42.059 -0.226 0.000 1.217 205 L HN 0.606 nan 8.230 nan 0.000 0.420 206 I N 5.144 125.534 120.570 -0.299 0.000 2.371 206 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 206 I C -0.125 175.831 176.117 -0.268 0.000 1.028 206 I CA -0.322 60.853 61.300 -0.209 0.000 1.345 206 I CB 0.441 38.337 38.000 -0.174 0.000 1.407 206 I HN 0.467 nan 8.210 nan 0.000 0.501 207 H N 6.003 125.088 119.070 0.025 0.000 2.504 207 H HA 0.354 4.908 4.556 -0.003 0.000 0.322 207 H C -0.756 174.602 175.328 0.050 0.000 1.055 207 H CA -0.603 55.461 56.048 0.026 0.000 1.231 207 H CB 1.716 31.493 29.762 0.024 0.000 1.417 207 H HN 0.217 nan 8.280 nan 0.000 0.472 208 V N 6.789 126.784 119.914 0.135 0.000 2.370 208 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 208 V C -1.737 174.419 176.094 0.103 0.000 1.029 208 V CA -1.480 60.890 62.300 0.117 0.000 0.870 208 V CB 1.301 33.183 31.823 0.099 0.000 0.984 208 V HN 0.639 nan 8.190 nan 0.000 0.451 209 P HA 0.296 nan 4.420 nan 0.000 0.289 209 P C -0.260 177.075 177.300 0.057 0.000 1.299 209 P CA -0.436 62.704 63.100 0.067 0.000 0.766 209 P CB 0.729 32.463 31.700 0.057 0.000 1.226 210 A N 0.489 123.335 122.820 0.042 0.000 2.587 210 A HA 0.024 4.344 4.320 -0.000 0.000 0.235 210 A C 1.886 179.493 177.584 0.038 0.000 1.044 210 A CA 0.460 52.518 52.037 0.036 0.000 0.754 210 A CB -1.048 17.967 19.000 0.025 0.000 0.968 210 A HN 0.485 nan 8.150 nan 0.000 0.509 211 S N 1.129 116.852 115.700 0.038 0.000 2.381 211 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 211 S C 1.936 176.551 174.600 0.026 0.000 1.052 211 S CA 1.850 60.072 58.200 0.036 0.000 1.068 211 S CB -0.329 62.889 63.200 0.030 0.000 0.918 211 S HN 0.948 nan 8.310 nan 0.000 0.448 212 E N 1.226 121.437 120.200 0.019 0.000 2.463 212 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 212 E C 0.850 177.459 176.600 0.014 0.000 1.045 212 E CA 0.953 57.360 56.400 0.012 0.000 0.872 212 E CB -0.290 29.416 29.700 0.009 0.000 0.797 212 E HN 0.631 nan 8.360 nan 0.000 0.538 213 E N 0.100 120.313 120.200 0.022 0.000 2.498 213 E HA 0.205 4.555 4.350 -0.000 0.000 0.203 213 E C 1.805 178.425 176.600 0.033 0.000 1.013 213 E CA -0.232 56.182 56.400 0.024 0.000 0.927 213 E CB 0.200 29.915 29.700 0.025 0.000 1.012 213 E HN 0.256 nan 8.360 nan 0.000 0.482 214 I N 0.823 121.416 120.570 0.040 0.000 2.394 214 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 214 I C 0.527 176.668 176.117 0.040 0.000 1.136 214 I CA 0.366 61.699 61.300 0.055 0.000 1.425 214 I CB -0.216 37.828 38.000 0.072 0.000 1.079 214 I HN -0.113 nan 8.210 nan 0.000 0.425 215 S N 1.171 116.882 115.700 0.019 0.000 3.336 215 S HA -0.103 4.366 4.470 -0.000 0.000 0.362 215 S C -1.949 172.653 174.600 0.003 0.000 0.941 215 S CA -0.244 57.959 58.200 0.006 0.000 1.297 215 S CB -1.852 61.353 63.200 0.008 0.000 0.915 215 S HN 0.364 nan 8.310 nan 0.000 0.527 216 P HA 0.108 nan 4.420 nan 0.000 0.268 216 P C 0.134 177.416 177.300 -0.031 0.000 1.205 216 P CA -0.286 62.805 63.100 -0.015 0.000 0.771 216 P CB 0.456 32.117 31.700 -0.064 0.000 0.858 217 N N 2.188 120.873 118.700 -0.024 0.000 2.412 217 N HA -0.045 4.694 4.740 -0.000 0.000 0.279 217 N C 1.164 176.633 175.510 -0.069 0.000 1.287 217 N CA 0.380 53.409 53.050 -0.035 0.000 0.948 217 N CB -0.100 38.374 38.487 -0.023 0.000 1.255 217 N HN 0.375 nan 8.380 nan 0.000 0.485 218 T N -0.220 114.295 114.554 -0.066 0.000 3.072 218 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 218 T C 1.517 176.166 174.700 -0.086 0.000 1.127 218 T CA 0.754 62.803 62.100 -0.084 0.000 1.107 218 T CB -0.133 68.694 68.868 -0.069 0.000 0.910 218 T HN 0.284 nan 8.240 nan 0.000 0.513 219 S N 1.041 116.700 115.700 -0.069 0.000 2.447 219 S HA 0.066 4.536 4.470 -0.000 0.000 0.233 219 S C 1.915 176.459 174.600 -0.094 0.000 1.006 219 S CA 0.521 58.684 58.200 -0.062 0.000 0.957 219 S CB -0.060 63.119 63.200 -0.036 0.000 0.773 219 S HN 0.404 nan 8.310 nan 0.000 0.507 220 K N 0.003 120.317 120.400 -0.143 0.000 2.365 220 K HA 0.402 4.721 4.320 -0.000 0.000 0.195 220 K C 0.304 176.584 176.600 -0.533 0.000 1.079 220 K CA 0.359 56.483 56.287 -0.271 0.000 0.979 220 K CB 0.532 32.918 32.500 -0.189 0.000 0.929 220 K HN 0.304 nan 8.250 nan 0.000 0.523 221 I N 0.902 121.262 120.570 -0.351 0.000 2.582 221 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 221 I C -0.926 175.032 176.117 -0.265 0.000 1.066 221 I CA -0.673 60.410 61.300 -0.361 0.000 1.053 221 I CB 2.554 40.413 38.000 -0.235 0.000 1.241 221 I HN -0.132 nan 8.210 nan 0.000 0.421 222 M N 7.489 126.928 119.600 -0.269 0.000 2.167 222 M HA 0.549 5.028 4.480 -0.000 0.000 0.333 222 M C -2.046 174.036 176.300 -0.363 0.000 1.030 222 M CA -0.630 54.530 55.300 -0.234 0.000 0.963 222 M CB 1.643 34.155 32.600 -0.148 0.000 1.589 222 M HN 0.559 nan 8.290 nan 0.000 0.431 223 L N 5.605 126.624 121.223 -0.341 0.000 2.356 223 L HA 0.690 5.029 4.340 -0.000 0.000 0.277 223 L C -1.178 175.575 176.870 -0.195 0.000 0.996 223 L CA -0.563 54.039 54.840 -0.396 0.000 0.822 223 L CB 1.004 42.816 42.059 -0.412 0.000 1.256 223 L HN 0.757 nan 8.230 nan 0.000 0.413 224 R N 2.423 122.837 120.500 -0.143 0.000 2.771 224 R HA 0.404 4.743 4.340 -0.000 0.000 0.274 224 R C 0.204 176.480 176.300 -0.040 0.000 0.987 224 R CA -0.671 55.385 56.100 -0.074 0.000 0.908 224 R CB 2.013 32.278 30.300 -0.059 0.000 1.213 224 R HN 0.663 nan 8.270 nan 0.000 0.468 225 S N 0.760 116.447 115.700 -0.021 0.000 2.425 225 S HA 0.137 4.607 4.470 -0.000 0.000 0.225 225 S C 0.929 175.529 174.600 0.001 0.000 1.024 225 S CA 0.798 58.996 58.200 -0.003 0.000 0.951 225 S CB 0.174 63.376 63.200 0.002 0.000 0.796 225 S HN 0.398 nan 8.310 nan 0.000 0.498 226 M N 1.846 121.445 119.600 -0.002 0.000 2.063 226 M HA 0.240 4.719 4.480 -0.000 0.000 0.348 226 M C 1.064 177.369 176.300 0.008 0.000 1.180 226 M CA -0.118 55.186 55.300 0.007 0.000 1.059 226 M CB 1.209 33.814 32.600 0.008 0.000 1.544 226 M HN 0.165 nan 8.290 nan 0.000 0.447 227 E N 2.401 122.612 120.200 0.018 0.000 2.160 227 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 227 E C 1.620 178.235 176.600 0.026 0.000 0.991 227 E CA 1.144 57.556 56.400 0.021 0.000 0.810 227 E CB 0.339 30.062 29.700 0.037 0.000 0.742 227 E HN 0.652 nan 8.360 nan 0.000 0.466 228 V N 1.022 120.960 119.914 0.041 0.000 2.594 228 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 228 V C 1.664 177.774 176.094 0.028 0.000 1.069 228 V CA 1.978 64.309 62.300 0.051 0.000 1.082 228 V CB -0.258 31.604 31.823 0.066 0.000 0.680 228 V HN 0.310 nan 8.190 nan 0.000 0.469 229 E N -0.342 119.865 120.200 0.011 0.000 2.150 229 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 229 E C 2.136 178.727 176.600 -0.015 0.000 0.985 229 E CA 1.329 57.728 56.400 -0.002 0.000 0.814 229 E CB -0.106 29.587 29.700 -0.013 0.000 0.752 229 E HN 0.561 nan 8.360 nan 0.000 0.466 230 L N 0.884 122.096 121.223 -0.019 0.000 2.095 230 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 230 L C 2.746 179.592 176.870 -0.039 0.000 1.080 230 L CA 1.173 55.994 54.840 -0.032 0.000 0.759 230 L CB -0.384 41.662 42.059 -0.022 0.000 0.914 230 L HN 0.143 nan 8.230 nan 0.000 0.439 231 S N -1.404 114.281 115.700 -0.025 0.000 2.383 231 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 231 S C 2.102 176.737 174.600 0.057 0.000 1.026 231 S CA 1.176 59.374 58.200 -0.004 0.000 0.981 231 S CB -0.361 62.721 63.200 -0.197 0.000 0.818 231 S HN 0.273 nan 8.310 nan 0.000 0.472 232 S N 2.432 118.153 115.700 0.034 0.000 2.370 232 S HA 0.034 4.503 4.470 -0.000 0.000 0.226 232 S C 2.310 176.917 174.600 0.011 0.000 1.033 232 S CA 1.193 59.420 58.200 0.044 0.000 1.011 232 S CB -0.831 62.388 63.200 0.032 0.000 0.852 232 S HN 0.806 nan 8.310 nan 0.000 0.457 233 A N 0.918 123.725 122.820 -0.022 0.000 1.969 233 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 233 A C 2.084 179.618 177.584 -0.083 0.000 1.169 233 A CA 1.083 53.092 52.037 -0.046 0.000 0.635 233 A CB -0.551 18.417 19.000 -0.054 0.000 0.810 233 A HN 0.412 nan 8.150 nan 0.000 0.445 234 L N -0.028 121.114 121.223 -0.135 0.000 2.056 234 L HA -0.098 4.241 4.340 -0.000 0.000 0.207 234 L C 2.253 179.004 176.870 -0.198 0.000 1.078 234 L CA 2.633 57.315 54.840 -0.265 0.000 0.749 234 L CB -0.575 41.143 42.059 -0.568 0.000 0.901 234 L HN 0.494 nan 8.230 nan 0.000 0.433 235 E N -0.747 119.423 120.200 -0.049 0.000 2.118 235 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 235 E C 1.948 178.564 176.600 0.026 0.000 0.992 235 E CA 1.811 58.263 56.400 0.086 0.000 0.804 235 E CB -0.280 29.541 29.700 0.201 0.000 0.741 235 E HN 0.639 nan 8.360 nan 0.000 0.458 236 T N -3.810 110.743 114.554 -0.002 0.000 3.100 236 T HA 0.243 4.593 4.350 -0.000 0.000 0.253 236 T C 1.522 176.202 174.700 -0.035 0.000 1.118 236 T CA 0.556 62.649 62.100 -0.011 0.000 1.058 236 T CB 0.085 68.948 68.868 -0.008 0.000 0.953 236 T HN 0.376 nan 8.240 nan 0.000 0.515 237 G N 1.391 110.154 108.800 -0.062 0.000 2.159 237 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 237 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 237 G C 0.529 175.384 174.900 -0.076 0.000 0.977 237 G CA 0.608 45.660 45.100 -0.082 0.000 0.652 237 G HN 0.603 nan 8.290 nan 0.000 0.531 238 E N -0.075 120.086 120.200 -0.064 0.000 2.160 238 E HA -0.024 4.325 4.350 -0.000 0.000 0.195 238 E C 1.535 178.096 176.600 -0.066 0.000 0.991 238 E CA 1.323 57.688 56.400 -0.058 0.000 0.810 238 E CB -0.109 29.561 29.700 -0.050 0.000 0.742 238 E HN 0.901 nan 8.360 nan 0.000 0.466 239 I N -3.320 117.202 120.570 -0.080 0.000 2.846 239 I HA 0.311 4.481 4.170 -0.000 0.000 0.307 239 I C 0.084 176.131 176.117 -0.118 0.000 1.053 239 I CA -1.006 60.252 61.300 -0.070 0.000 1.050 239 I CB 1.916 39.890 38.000 -0.044 0.000 1.239 239 I HN -0.288 nan 8.210 nan 0.000 0.439 240 D N 1.528 121.870 120.400 -0.097 0.000 2.259 240 D HA 0.074 4.714 4.640 -0.000 0.000 0.216 240 D C -0.465 175.431 176.300 -0.674 0.000 0.961 240 D CA 1.734 55.540 54.000 -0.324 0.000 0.878 240 D CB 0.290 41.007 40.800 -0.138 0.000 1.009 240 D HN 0.463 nan 8.370 nan 0.000 0.490 241 Y N -0.456 119.893 120.300 0.081 0.000 2.553 241 Y HA 0.491 5.041 4.550 -0.001 0.000 0.347 241 Y C -0.741 175.207 175.900 0.081 0.000 1.019 241 Y CA -1.191 56.954 58.100 0.076 0.000 1.032 241 Y CB 2.184 40.693 38.460 0.081 0.000 1.284 241 Y HN -0.267 nan 8.280 nan 0.000 0.466 242 L N 2.164 123.476 121.223 0.149 0.000 2.476 242 L HA 0.522 4.861 4.340 -0.000 0.000 0.269 242 L C -2.030 174.903 176.870 0.105 0.000 0.965 242 L CA -0.944 53.976 54.840 0.133 0.000 0.845 242 L CB 0.980 43.029 42.059 -0.017 0.000 1.259 242 L HN 0.537 nan 8.230 nan 0.000 0.403 243 Y N 6.576 126.941 120.300 0.108 0.000 2.531 243 Y HA 0.585 5.135 4.550 0.001 0.000 0.347 243 Y C 0.533 176.385 175.900 -0.080 0.000 1.024 243 Y CA 0.175 58.280 58.100 0.008 0.000 1.306 243 Y CB 0.378 38.854 38.460 0.027 0.000 1.149 243 Y HN 0.560 nan 8.280 nan 0.000 0.527 244 I N -1.363 119.195 120.570 -0.020 0.000 3.263 244 I HA 0.453 4.623 4.170 -0.000 0.000 0.314 244 I C -1.508 174.479 176.117 -0.217 0.000 1.269 244 I CA -1.771 59.417 61.300 -0.185 0.000 0.942 244 I CB 1.576 39.550 38.000 -0.044 0.000 1.305 244 I HN 0.061 nan 8.210 nan 0.000 0.474 245 Y N 1.082 121.385 120.300 0.005 0.000 2.379 245 Y HA 0.310 4.859 4.550 -0.001 0.000 0.337 245 Y C 1.755 177.602 175.900 -0.088 0.000 1.238 245 Y CA -0.306 57.770 58.100 -0.039 0.000 1.405 245 Y CB 0.328 38.782 38.460 -0.010 0.000 1.310 245 Y HN 0.574 nan 8.280 nan 0.000 0.569 246 R N 0.643 121.147 120.500 0.006 0.000 2.105 246 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 246 R C 2.093 178.340 176.300 -0.089 0.000 1.135 246 R CA 1.910 57.864 56.100 -0.243 0.000 0.967 246 R CB -0.278 29.864 30.300 -0.264 0.000 0.861 246 R HN 0.908 nan 8.270 nan 0.000 0.442 247 S N -0.364 115.364 115.700 0.047 0.000 2.370 247 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 247 S C 2.038 176.682 174.600 0.074 0.000 1.033 247 S CA 1.500 59.738 58.200 0.064 0.000 1.011 247 S CB -0.616 62.642 63.200 0.097 0.000 0.852 247 S HN 0.175 nan 8.310 nan 0.000 0.457 248 V N 2.640 122.638 119.914 0.139 0.000 2.358 248 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 248 V C 3.167 179.377 176.094 0.193 0.000 1.047 248 V CA 1.522 63.932 62.300 0.184 0.000 1.035 248 V CB -1.543 30.415 31.823 0.226 0.000 0.658 248 V HN 0.674 nan 8.190 nan 0.000 0.452 249 A N -0.160 122.748 122.820 0.146 0.000 1.883 249 A HA -0.272 4.047 4.320 -0.000 0.000 0.217 249 A C 2.169 179.800 177.584 0.078 0.000 1.186 249 A CA 2.064 54.217 52.037 0.192 0.000 0.624 249 A CB -0.513 18.580 19.000 0.155 0.000 0.822 249 A HN 0.629 nan 8.150 nan 0.000 0.444 250 E N -0.494 119.739 120.200 0.055 0.000 2.110 250 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 250 E C 2.278 178.851 176.600 -0.046 0.000 0.988 250 E CA 1.303 57.732 56.400 0.049 0.000 0.804 250 E CB -0.220 29.522 29.700 0.070 0.000 0.745 250 E HN 0.745 nan 8.360 nan 0.000 0.458 251 Q N -0.182 119.567 119.800 -0.085 0.000 2.124 251 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 251 Q C 1.513 177.298 176.000 -0.359 0.000 0.977 251 Q CA 1.349 57.033 55.803 -0.199 0.000 0.850 251 Q CB -0.121 28.485 28.738 -0.221 0.000 0.901 251 Q HN 0.454 nan 8.270 nan 0.000 0.429 252 H N -1.414 117.428 119.070 -0.380 0.000 2.539 252 H HA 0.161 4.716 4.556 -0.001 0.000 0.267 252 H C 0.948 175.915 175.328 -0.602 0.000 0.982 252 H CA 0.538 56.188 56.048 -0.665 0.000 1.146 252 H CB 0.441 29.351 29.762 -1.421 0.000 1.382 252 H HN 0.439 nan 8.280 nan 0.000 0.577 253 G N 0.305 108.955 108.800 -0.249 0.000 2.198 253 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.260 253 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.260 253 G C -0.295 174.617 174.900 0.020 0.000 1.025 253 G CA -0.080 44.963 45.100 -0.095 0.000 0.769 253 G HN 0.154 nan 8.290 nan 0.000 0.507 254 F N 1.108 121.098 119.950 0.065 0.000 2.418 254 F HA 0.417 4.943 4.527 -0.001 0.000 0.341 254 F C 1.206 176.978 175.800 -0.046 0.000 1.120 254 F CA -1.468 56.529 58.000 -0.005 0.000 1.232 254 F CB 0.539 39.549 39.000 0.017 0.000 1.175 254 F HN 0.111 nan 8.300 nan 0.000 0.569 255 E N 1.518 121.676 120.200 -0.069 0.000 2.392 255 E HA 0.211 4.560 4.350 -0.000 0.000 0.256 255 E C -1.154 175.249 176.600 -0.327 0.000 1.145 255 E CA 0.011 56.154 56.400 -0.428 0.000 0.929 255 E CB 1.062 30.148 29.700 -1.023 0.000 0.998 255 E HN 0.607 nan 8.360 nan 0.000 0.442 256 Y N -3.675 116.476 120.300 -0.250 0.000 2.609 256 Y HA 0.469 5.019 4.550 0.000 0.000 0.336 256 Y C -1.116 174.909 175.900 0.208 0.000 1.129 256 Y CA -1.346 56.767 58.100 0.022 0.000 1.040 256 Y CB 0.596 39.083 38.460 0.045 0.000 1.310 256 Y HN 0.071 nan 8.280 nan 0.000 0.460 257 V N 2.642 122.813 119.914 0.429 0.000 2.383 257 V HA 0.703 4.822 4.120 -0.000 0.000 0.275 257 V C 0.427 176.648 176.094 0.211 0.000 1.036 257 V CA -0.394 62.052 62.300 0.243 0.000 0.889 257 V CB 0.608 32.498 31.823 0.111 0.000 0.985 257 V HN 1.008 nan 8.190 nan 0.000 0.459 258 A N 6.677 129.622 122.820 0.208 0.000 2.409 258 A HA 0.668 4.987 4.320 -0.000 0.000 0.262 258 A C -0.274 177.326 177.584 0.026 0.000 1.113 258 A CA -0.215 51.920 52.037 0.164 0.000 0.790 258 A CB 0.092 19.202 19.000 0.184 0.000 1.046 258 A HN 0.814 nan 8.150 nan 0.000 0.496 259 L N 2.982 124.169 121.223 -0.059 0.000 2.352 259 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 259 L C -2.131 174.675 176.870 -0.107 0.000 1.034 259 L CA -2.260 52.506 54.840 -0.123 0.000 0.806 259 L CB 1.203 43.110 42.059 -0.254 0.000 1.244 259 L HN 0.424 nan 8.230 nan 0.000 0.447 260 P HA 0.011 nan 4.420 nan 0.000 0.264 260 P C -2.052 175.061 177.300 -0.311 0.000 1.183 260 P CA -0.863 62.027 63.100 -0.350 0.000 0.763 260 P CB 0.006 31.118 31.700 -0.980 0.000 0.807 261 P HA -0.186 nan 4.420 nan 0.000 0.221 261 P C 1.019 178.016 177.300 -0.503 0.000 1.145 261 P CA 1.350 64.312 63.100 -0.229 0.000 0.795 261 P CB -0.312 31.326 31.700 -0.103 0.000 0.775 262 A N 0.189 122.507 122.820 -0.837 0.000 2.070 262 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 262 A C 2.033 179.550 177.584 -0.113 0.000 1.159 262 A CA 1.524 53.101 52.037 -0.768 0.000 0.656 262 A CB -1.226 17.514 19.000 -0.434 0.000 0.800 262 A HN 0.436 nan 8.150 nan 0.000 0.453 263 I N -4.267 116.234 120.570 -0.115 0.000 4.403 263 I HA 0.195 4.364 4.170 -0.000 0.000 0.331 263 I C 0.846 176.921 176.117 -0.071 0.000 1.327 263 I CA 0.671 61.973 61.300 0.004 0.000 1.175 263 I CB 0.401 38.375 38.000 -0.043 0.000 1.165 263 I HN 0.098 nan 8.210 nan 0.000 0.413 264 D N 2.150 122.483 120.400 -0.111 0.000 2.339 264 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 264 D C 1.212 177.358 176.300 -0.256 0.000 1.050 264 D CA -0.051 53.856 54.000 -0.155 0.000 0.856 264 D CB -0.033 40.703 40.800 -0.107 0.000 0.922 264 D HN 0.514 nan 8.370 nan 0.000 0.518 265 L N 0.001 120.838 121.223 -0.644 0.000 4.560 265 L HA -0.270 4.070 4.340 -0.000 0.000 0.415 265 L C 1.332 177.998 176.870 -0.341 0.000 1.123 265 L CA 0.726 54.998 54.840 -0.947 0.000 0.991 265 L CB -2.552 39.208 42.059 -0.499 0.000 2.127 265 L HN 0.275 nan 8.230 nan 0.000 0.765 266 S N -2.760 112.906 115.700 -0.055 0.000 2.503 266 S HA 0.158 4.628 4.470 -0.000 0.000 0.215 266 S C 0.731 175.441 174.600 0.183 0.000 1.003 266 S CA 0.468 58.705 58.200 0.062 0.000 0.910 266 S CB 0.872 64.111 63.200 0.065 0.000 0.790 266 S HN 0.423 nan 8.310 nan 0.000 0.514 267 S N 0.503 116.438 115.700 0.390 0.000 2.552 267 S HA 0.550 5.020 4.470 -0.000 0.000 0.314 267 S C 0.648 175.423 174.600 0.292 0.000 1.099 267 S CA -0.855 57.543 58.200 0.330 0.000 1.070 267 S CB 0.795 64.237 63.200 0.403 0.000 0.998 267 S HN 0.356 nan 8.310 nan 0.000 0.474 268 L N 3.920 125.233 121.223 0.150 0.000 2.081 268 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 268 L C 2.606 179.480 176.870 0.008 0.000 1.080 268 L CA 2.122 57.013 54.840 0.085 0.000 0.754 268 L CB -0.471 41.593 42.059 0.009 0.000 0.893 268 L HN 0.865 nan 8.230 nan 0.000 0.433 269 E N -0.913 119.257 120.200 -0.049 0.000 2.338 269 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 269 E C 1.035 177.385 176.600 -0.417 0.000 1.007 269 E CA 1.097 57.365 56.400 -0.219 0.000 0.849 269 E CB -0.189 29.347 29.700 -0.273 0.000 0.774 269 E HN 0.532 nan 8.360 nan 0.000 0.506 270 Y N 0.030 120.173 120.300 -0.261 0.000 2.607 270 Y HA 0.463 5.013 4.550 -0.001 0.000 0.266 270 Y C 2.013 177.427 175.900 -0.810 0.000 1.178 270 Y CA -0.058 57.716 58.100 -0.543 0.000 1.226 270 Y CB 0.462 38.499 38.460 -0.706 0.000 1.144 270 Y HN 0.177 nan 8.280 nan 0.000 0.528 271 A N 0.071 122.714 122.820 -0.295 0.000 1.917 271 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 271 A C 1.880 179.417 177.584 -0.078 0.000 1.182 271 A CA 2.344 54.320 52.037 -0.103 0.000 0.633 271 A CB -0.353 18.671 19.000 0.041 0.000 0.819 271 A HN 0.343 nan 8.150 nan 0.000 0.448 272 D N -0.144 120.202 120.400 -0.091 0.000 2.269 272 D HA -0.095 4.544 4.640 -0.000 0.000 0.208 272 D C 1.383 177.666 176.300 -0.029 0.000 0.963 272 D CA 1.132 55.107 54.000 -0.041 0.000 0.864 272 D CB -0.402 40.375 40.800 -0.038 0.000 0.936 272 D HN 0.490 nan 8.370 nan 0.000 0.505 273 N N 0.483 119.140 118.700 -0.072 0.000 2.171 273 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 273 N C 1.671 177.232 175.510 0.086 0.000 1.021 273 N CA 0.764 53.812 53.050 -0.003 0.000 0.854 273 N CB -0.761 37.741 38.487 0.025 0.000 0.994 273 N HN 0.261 nan 8.380 nan 0.000 0.426 274 Y N 1.501 121.847 120.300 0.076 0.000 2.274 274 Y HA -0.054 4.496 4.550 -0.001 0.000 0.290 274 Y C 2.411 178.325 175.900 0.023 0.000 1.145 274 Y CA 0.633 58.761 58.100 0.046 0.000 1.203 274 Y CB -1.273 37.221 38.460 0.057 0.000 0.984 274 Y HN 0.134 nan 8.280 nan 0.000 0.533 275 S N -0.304 115.493 115.700 0.161 0.000 2.607 275 S HA -0.049 4.420 4.470 -0.000 0.000 0.224 275 S C 1.335 175.961 174.600 0.043 0.000 0.969 275 S CA 0.176 58.425 58.200 0.082 0.000 0.927 275 S CB -0.417 62.816 63.200 0.055 0.000 0.772 275 S HN 0.424 nan 8.310 nan 0.000 0.533 276 K N 0.646 121.077 120.400 0.051 0.000 2.525 276 K HA 0.260 4.580 4.320 -0.000 0.000 0.192 276 K C 0.037 176.634 176.600 -0.005 0.000 1.029 276 K CA 0.116 56.415 56.287 0.021 0.000 1.029 276 K CB 0.237 32.753 32.500 0.028 0.000 0.814 276 K HN 0.343 nan 8.250 nan 0.000 0.503 277 V N 0.889 120.799 119.914 -0.007 0.000 2.789 277 V HA 0.265 4.385 4.120 -0.000 0.000 0.311 277 V C -1.691 174.362 176.094 -0.068 0.000 1.073 277 V CA -0.651 61.615 62.300 -0.057 0.000 0.921 277 V CB 2.035 33.816 31.823 -0.070 0.000 1.009 277 V HN 0.090 nan 8.190 nan 0.000 0.426 278 Q N 3.468 123.200 119.800 -0.113 0.000 2.456 278 Q HA 0.749 5.089 4.340 -0.000 0.000 0.283 278 Q C -1.854 174.035 176.000 -0.184 0.000 1.084 278 Q CA -0.833 54.888 55.803 -0.137 0.000 0.801 278 Q CB 3.023 31.684 28.738 -0.129 0.000 1.434 278 Q HN 0.582 nan 8.270 nan 0.000 0.419 279 V N 1.078 120.866 119.914 -0.211 0.000 2.531 279 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 279 V C -0.775 175.187 176.094 -0.219 0.000 1.034 279 V CA -0.669 61.502 62.300 -0.213 0.000 0.865 279 V CB 1.832 33.547 31.823 -0.179 0.000 0.995 279 V HN 0.701 nan 8.190 nan 0.000 0.424 280 E N 5.734 125.812 120.200 -0.202 0.000 2.113 280 E HA 0.503 4.853 4.350 -0.000 0.000 0.273 280 E C -0.643 175.928 176.600 -0.047 0.000 0.924 280 E CA -0.636 55.686 56.400 -0.130 0.000 0.764 280 E CB 1.027 30.652 29.700 -0.124 0.000 1.104 280 E HN 0.629 nan 8.360 nan 0.000 0.406 281 M N 3.330 122.908 119.600 -0.037 0.000 2.245 281 M HA 0.102 4.582 4.480 -0.000 0.000 0.292 281 M C 1.423 177.742 176.300 0.031 0.000 1.176 281 M CA -0.431 54.875 55.300 0.010 0.000 1.035 281 M CB 0.660 33.264 32.600 0.007 0.000 1.440 281 M HN 0.413 nan 8.290 nan 0.000 0.494 282 V N 2.065 122.004 119.914 0.043 0.000 2.324 282 V HA -0.329 3.790 4.120 -0.000 0.000 0.250 282 V C 2.064 178.176 176.094 0.030 0.000 1.060 282 V CA 2.884 65.208 62.300 0.041 0.000 1.042 282 V CB -0.810 31.037 31.823 0.040 0.000 0.650 282 V HN 1.007 nan 8.190 nan 0.000 0.450 283 N N 0.226 118.939 118.700 0.021 0.000 2.512 283 N HA 0.150 4.889 4.740 -0.000 0.000 0.183 283 N C 1.382 176.897 175.510 0.008 0.000 1.073 283 N CA 1.443 54.501 53.050 0.013 0.000 0.911 283 N CB 0.035 38.528 38.487 0.010 0.000 0.964 283 N HN 0.745 nan 8.380 nan 0.000 0.447 284 G N -0.550 108.255 108.800 0.009 0.000 2.238 284 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 284 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 284 G C -0.266 174.625 174.900 -0.015 0.000 0.996 284 G CA 0.051 45.154 45.100 0.005 0.000 0.632 284 G HN 0.567 nan 8.290 nan 0.000 0.503 285 E N 0.783 120.968 120.200 -0.025 0.000 2.414 285 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 285 E C -0.347 176.204 176.600 -0.082 0.000 1.000 285 E CA 0.042 56.413 56.400 -0.049 0.000 0.914 285 E CB 0.775 30.447 29.700 -0.046 0.000 0.948 285 E HN 0.183 nan 8.360 nan 0.000 0.444 286 V N 5.351 125.205 119.914 -0.100 0.000 2.495 286 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 286 V C -0.119 175.867 176.094 -0.180 0.000 1.031 286 V CA -0.734 61.482 62.300 -0.139 0.000 0.871 286 V CB 1.580 33.339 31.823 -0.107 0.000 0.988 286 V HN 0.574 nan 8.190 nan 0.000 0.432 287 V N 1.592 121.341 119.914 -0.275 0.000 2.715 287 V HA 0.830 4.949 4.120 -0.000 0.000 0.310 287 V C -0.196 175.759 176.094 -0.232 0.000 1.054 287 V CA -0.341 61.769 62.300 -0.316 0.000 0.928 287 V CB 1.946 33.367 31.823 -0.671 0.000 1.007 287 V HN 0.768 nan 8.190 nan 0.000 0.437 288 T N 2.458 116.928 114.554 -0.141 0.000 2.856 288 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 288 T C 0.452 175.142 174.700 -0.016 0.000 1.008 288 T CA 0.122 62.179 62.100 -0.071 0.000 0.997 288 T CB 1.497 70.342 68.868 -0.039 0.000 0.992 288 T HN 1.354 nan 8.240 nan 0.000 0.454 289 G N 2.051 110.861 108.800 0.016 0.000 2.353 289 G HA2 0.444 4.404 3.960 -0.000 0.000 0.239 289 G HA3 0.444 4.404 3.960 -0.000 0.000 0.239 289 G C -0.087 174.890 174.900 0.128 0.000 1.295 289 G CA -0.169 44.968 45.100 0.062 0.000 0.884 289 G HN 0.948 nan 8.290 nan 0.000 0.537 290 S N 2.102 117.863 115.700 0.101 0.000 2.567 290 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 290 S C -3.335 171.350 174.600 0.142 0.000 1.152 290 S CA -1.325 56.990 58.200 0.192 0.000 0.835 290 S CB 2.056 65.320 63.200 0.108 0.000 1.115 290 S HN 0.385 nan 8.310 nan 0.000 0.459 291 P HA 0.362 nan 4.420 nan 0.000 0.269 291 P C -0.853 176.485 177.300 0.064 0.000 1.209 291 P CA -0.206 63.022 63.100 0.214 0.000 0.776 291 P CB 0.132 32.024 31.700 0.321 0.000 0.876 292 I N 2.675 123.224 120.570 -0.034 0.000 2.313 292 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 292 I C -0.409 175.593 176.117 -0.192 0.000 1.091 292 I CA -0.297 60.912 61.300 -0.151 0.000 1.216 292 I CB 0.381 38.243 38.000 -0.229 0.000 1.434 292 I HN -0.046 nan 8.210 nan 0.000 0.487 293 V N 5.884 125.721 119.914 -0.127 0.000 2.638 293 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 293 V C -0.647 175.374 176.094 -0.122 0.000 1.052 293 V CA -0.757 61.492 62.300 -0.086 0.000 0.885 293 V CB 2.082 33.936 31.823 0.052 0.000 0.999 293 V HN 0.315 nan 8.190 nan 0.000 0.424 294 Y N 1.962 122.116 120.300 -0.243 0.000 2.301 294 Y HA 0.694 5.244 4.550 0.000 0.000 0.325 294 Y C 0.902 176.654 175.900 -0.246 0.000 1.203 294 Y CA 0.261 58.160 58.100 -0.336 0.000 1.255 294 Y CB 1.728 39.686 38.460 -0.837 0.000 1.232 294 Y HN 0.730 nan 8.280 nan 0.000 0.501 295 G N 0.764 109.746 108.800 0.303 0.000 2.533 295 G HA2 0.595 4.555 3.960 -0.000 0.000 0.304 295 G HA3 0.595 4.555 3.960 -0.000 0.000 0.304 295 G C -1.960 173.328 174.900 0.646 0.000 1.263 295 G CA -0.763 44.638 45.100 0.501 0.000 0.964 295 G HN 0.597 nan 8.290 nan 0.000 0.479 296 V N -0.428 119.828 119.914 0.571 0.000 2.925 296 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 296 V C -0.598 175.591 176.094 0.157 0.000 1.104 296 V CA -0.106 62.404 62.300 0.351 0.000 0.954 296 V CB 2.278 34.211 31.823 0.183 0.000 1.022 296 V HN 1.151 nan 8.190 nan 0.000 0.427 297 T N 4.994 119.509 114.554 -0.066 0.000 2.792 297 T HA 0.597 4.947 4.350 -0.000 0.000 0.303 297 T C -1.562 172.891 174.700 -0.411 0.000 1.310 297 T CA -0.438 61.317 62.100 -0.575 0.000 1.007 297 T CB 1.433 69.968 68.868 -0.554 0.000 1.335 297 T HN 0.592 nan 8.240 nan 0.000 0.504 298 I N 3.793 123.998 120.570 -0.608 0.000 2.328 298 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 298 I C -2.207 173.778 176.117 -0.221 0.000 1.012 298 I CA -2.350 58.842 61.300 -0.182 0.000 1.195 298 I CB 1.919 40.005 38.000 0.144 0.000 1.350 298 I HN 0.451 nan 8.210 nan 0.000 0.464 299 P HA 0.069 nan 4.420 nan 0.000 0.268 299 P C 0.269 177.556 177.300 -0.022 0.000 1.208 299 P CA -0.087 62.970 63.100 -0.072 0.000 0.777 299 P CB 0.557 32.234 31.700 -0.038 0.000 0.875 300 N N 1.509 120.214 118.700 0.009 0.000 2.205 300 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 300 N C 0.962 176.487 175.510 0.025 0.000 1.015 300 N CA 1.330 54.390 53.050 0.016 0.000 0.862 300 N CB -0.689 37.790 38.487 -0.013 0.000 0.986 300 N HN 0.627 nan 8.380 nan 0.000 0.429 301 N N -0.518 118.210 118.700 0.046 0.000 2.268 301 N HA 0.236 4.975 4.740 -0.000 0.000 0.204 301 N C -0.102 175.414 175.510 0.010 0.000 1.124 301 N CA -0.327 52.747 53.050 0.039 0.000 0.838 301 N CB 0.396 38.930 38.487 0.078 0.000 0.994 301 N HN -0.066 nan 8.380 nan 0.000 0.489 302 A N 1.333 124.148 122.820 -0.008 0.000 2.584 302 A HA -0.066 4.254 4.320 -0.000 0.000 0.239 302 A C 1.013 178.584 177.584 -0.021 0.000 1.043 302 A CA 0.081 52.096 52.037 -0.036 0.000 0.756 302 A CB 0.176 19.157 19.000 -0.032 0.000 0.963 302 A HN 0.487 nan 8.150 nan 0.000 0.511 303 E N 1.210 121.389 120.200 -0.036 0.000 2.230 303 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 303 E C 0.109 176.701 176.600 -0.014 0.000 0.987 303 E CA 0.417 56.804 56.400 -0.020 0.000 0.841 303 E CB 0.173 29.858 29.700 -0.024 0.000 0.783 303 E HN 0.645 nan 8.360 nan 0.000 0.481 304 N N 0.505 119.191 118.700 -0.022 0.000 2.918 304 N HA 0.039 4.779 4.740 -0.000 0.000 0.270 304 N C 0.397 175.909 175.510 0.003 0.000 1.536 304 N CA -0.027 53.019 53.050 -0.007 0.000 0.877 304 N CB 0.837 39.320 38.487 -0.007 0.000 1.190 304 N HN -0.035 nan 8.380 nan 0.000 0.492 305 S N 0.951 116.662 115.700 0.018 0.000 2.382 305 S HA -0.145 4.324 4.470 -0.000 0.000 0.228 305 S C 1.304 175.938 174.600 0.056 0.000 1.027 305 S CA 0.985 59.211 58.200 0.044 0.000 0.991 305 S CB -0.038 63.198 63.200 0.061 0.000 0.823 305 S HN 0.404 nan 8.310 nan 0.000 0.469 306 E N 1.408 121.635 120.200 0.045 0.000 2.077 306 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 306 E C 1.942 178.576 176.600 0.057 0.000 0.989 306 E CA 0.890 57.318 56.400 0.047 0.000 0.800 306 E CB -0.444 29.277 29.700 0.035 0.000 0.746 306 E HN 0.384 nan 8.360 nan 0.000 0.452 307 L N 0.431 121.686 121.223 0.052 0.000 2.156 307 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 307 L C 2.077 179.004 176.870 0.094 0.000 1.095 307 L CA 1.534 56.426 54.840 0.086 0.000 0.770 307 L CB -0.672 41.433 42.059 0.077 0.000 0.914 307 L HN 0.131 nan 8.230 nan 0.000 0.439 308 A N -1.544 121.300 122.820 0.040 0.000 1.908 308 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 308 A C 2.279 179.924 177.584 0.103 0.000 1.181 308 A CA 2.380 54.434 52.037 0.029 0.000 0.627 308 A CB -1.177 17.836 19.000 0.021 0.000 0.818 308 A HN 0.466 nan 8.150 nan 0.000 0.445 309 T N 0.154 114.773 114.554 0.109 0.000 2.684 309 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 309 T C 1.749 176.507 174.700 0.097 0.000 1.036 309 T CA 1.795 63.957 62.100 0.105 0.000 1.148 309 T CB -0.344 68.569 68.868 0.074 0.000 0.863 309 T HN 0.686 nan 8.240 nan 0.000 0.436 310 E N 0.056 120.336 120.200 0.133 0.000 2.077 310 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 310 E C 1.904 178.643 176.600 0.232 0.000 0.989 310 E CA 0.965 57.493 56.400 0.214 0.000 0.800 310 E CB -0.290 29.559 29.700 0.250 0.000 0.746 310 E HN 0.480 nan 8.360 nan 0.000 0.452 311 F N 1.220 121.070 119.950 -0.166 0.000 2.102 311 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 311 F C 2.151 177.770 175.800 -0.302 0.000 1.105 311 F CA 1.113 58.753 58.000 -0.599 0.000 1.239 311 F CB -0.102 38.361 39.000 -0.896 0.000 0.991 311 F HN -0.211 nan 8.300 nan 0.000 0.474 312 V N 0.426 120.336 119.914 -0.006 0.000 2.427 312 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 312 V C 2.689 178.705 176.094 -0.130 0.000 1.051 312 V CA 1.531 63.795 62.300 -0.059 0.000 1.048 312 V CB -1.566 30.334 31.823 0.128 0.000 0.666 312 V HN 0.479 nan 8.190 nan 0.000 0.456 313 A N 0.002 122.781 122.820 -0.067 0.000 1.908 313 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 313 A C 2.187 179.713 177.584 -0.097 0.000 1.181 313 A CA 2.161 54.163 52.037 -0.059 0.000 0.627 313 A CB -0.587 18.412 19.000 -0.002 0.000 0.818 313 A HN 0.451 nan 8.150 nan 0.000 0.445 314 L N -0.769 120.375 121.223 -0.132 0.000 2.012 314 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 314 L C 2.318 179.027 176.870 -0.269 0.000 1.073 314 L CA 2.077 56.814 54.840 -0.172 0.000 0.748 314 L CB -0.536 41.414 42.059 -0.182 0.000 0.891 314 L HN 0.415 nan 8.230 nan 0.000 0.431 315 L N -0.812 120.146 121.223 -0.442 0.000 2.012 315 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 315 L C 2.140 178.862 176.870 -0.246 0.000 1.073 315 L CA 1.982 56.566 54.840 -0.427 0.000 0.748 315 L CB -0.596 41.100 42.059 -0.606 0.000 0.891 315 L HN 0.290 nan 8.230 nan 0.000 0.431 316 L N -0.797 120.308 121.223 -0.197 0.000 2.418 316 L HA 0.178 4.517 4.340 -0.000 0.000 0.218 316 L C 1.566 178.401 176.870 -0.059 0.000 1.125 316 L CA 0.176 54.953 54.840 -0.106 0.000 0.835 316 L CB -1.041 40.970 42.059 -0.080 0.000 0.953 316 L HN 0.395 nan 8.230 nan 0.000 0.454 317 G N -0.536 108.224 108.800 -0.067 0.000 2.588 317 G HA2 0.010 3.969 3.960 -0.000 0.000 0.278 317 G HA3 0.010 3.969 3.960 -0.000 0.000 0.278 317 G C 0.637 175.526 174.900 -0.019 0.000 1.307 317 G CA -0.203 44.874 45.100 -0.039 0.000 1.016 317 G HN 0.079 nan 8.290 nan 0.000 0.503 318 E N -1.116 119.077 120.200 -0.011 0.000 2.118 318 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 318 E C 2.481 179.084 176.600 0.005 0.000 0.992 318 E CA 2.142 58.544 56.400 0.002 0.000 0.804 318 E CB -0.315 29.385 29.700 -0.001 0.000 0.741 318 E HN 0.432 nan 8.360 nan 0.000 0.458 319 T N -0.797 113.751 114.554 -0.010 0.000 2.674 319 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 319 T C 1.729 176.427 174.700 -0.004 0.000 1.039 319 T CA 1.393 63.484 62.100 -0.015 0.000 1.150 319 T CB -0.800 68.049 68.868 -0.032 0.000 0.864 319 T HN 0.436 nan 8.240 nan 0.000 0.427 320 G N 0.778 109.571 108.800 -0.013 0.000 2.422 320 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 320 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 320 G C 1.511 176.531 174.900 0.199 0.000 1.146 320 G CA 0.653 45.786 45.100 0.055 0.000 0.769 320 G HN 0.493 nan 8.290 nan 0.000 0.547 321 Q N -0.616 119.255 119.800 0.119 0.000 2.061 321 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 321 Q C 2.606 178.694 176.000 0.147 0.000 0.984 321 Q CA 1.696 57.584 55.803 0.141 0.000 0.846 321 Q CB -0.199 28.585 28.738 0.076 0.000 0.902 321 Q HN 0.445 nan 8.270 nan 0.000 0.421 322 Q N 0.797 120.649 119.800 0.087 0.000 2.124 322 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 322 Q C 1.751 177.782 176.000 0.052 0.000 0.977 322 Q CA 1.384 57.224 55.803 0.061 0.000 0.850 322 Q CB -0.164 28.593 28.738 0.030 0.000 0.901 322 Q HN 0.424 nan 8.270 nan 0.000 0.429 323 I N -0.568 120.024 120.570 0.037 0.000 2.226 323 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 323 I C 1.575 177.625 176.117 -0.112 0.000 1.100 323 I CA 1.069 62.335 61.300 -0.058 0.000 1.374 323 I CB -0.229 37.701 38.000 -0.116 0.000 1.057 323 I HN 0.176 nan 8.210 nan 0.000 0.413 324 F N 0.451 120.414 119.950 0.022 0.000 2.146 324 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 324 F C 2.330 178.152 175.800 0.036 0.000 1.096 324 F CA 1.439 59.462 58.000 0.039 0.000 1.275 324 F CB -0.445 38.601 39.000 0.076 0.000 1.008 324 F HN -0.077 nan 8.300 nan 0.000 0.480 325 I N 0.158 120.839 120.570 0.185 0.000 2.151 325 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 325 I C 2.112 178.274 176.117 0.075 0.000 1.080 325 I CA 1.702 63.075 61.300 0.121 0.000 1.339 325 I CB -0.392 37.666 38.000 0.096 0.000 1.039 325 I HN 0.168 nan 8.210 nan 0.000 0.409 326 E N 0.181 120.403 120.200 0.037 0.000 2.338 326 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 326 E C 1.061 177.655 176.600 -0.010 0.000 1.007 326 E CA 0.512 56.918 56.400 0.009 0.000 0.849 326 E CB -0.065 29.628 29.700 -0.011 0.000 0.774 326 E HN 0.498 nan 8.360 nan 0.000 0.506 327 N N -0.161 118.519 118.700 -0.032 0.000 2.235 327 N HA 0.033 4.773 4.740 -0.000 0.000 0.209 327 N C 0.600 176.117 175.510 0.012 0.000 1.122 327 N CA 0.639 53.662 53.050 -0.046 0.000 0.845 327 N CB 1.457 39.859 38.487 -0.140 0.000 1.004 327 N HN 0.194 nan 8.380 nan 0.000 0.499 328 G N 1.442 110.273 108.800 0.052 0.000 2.160 328 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 328 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 328 G C -0.063 174.893 174.900 0.094 0.000 1.008 328 G CA -0.040 45.102 45.100 0.069 0.000 0.724 328 G HN 0.418 nan 8.290 nan 0.000 0.514 329 Q N 0.165 120.053 119.800 0.147 0.000 2.700 329 Q HA 0.336 4.676 4.340 -0.000 0.000 0.249 329 Q C -2.659 173.481 176.000 0.233 0.000 1.033 329 Q CA -1.917 54.017 55.803 0.218 0.000 0.804 329 Q CB 1.934 30.855 28.738 0.306 0.000 1.164 329 Q HN 0.209 nan 8.270 nan 0.000 0.500 330 P HA -0.003 nan 4.420 nan 0.000 0.264 330 P C -2.400 174.963 177.300 0.105 0.000 1.193 330 P CA -0.794 62.386 63.100 0.133 0.000 0.763 330 P CB 0.126 31.888 31.700 0.103 0.000 0.810 331 P HA 0.159 nan 4.420 nan 0.000 0.274 331 P C -0.310 177.011 177.300 0.035 0.000 1.231 331 P CA 0.125 63.256 63.100 0.051 0.000 0.790 331 P CB 0.728 32.478 31.700 0.084 0.000 0.951 332 I N 1.751 122.328 120.570 0.012 0.000 2.325 332 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 332 I C -0.119 176.013 176.117 0.025 0.000 1.019 332 I CA -0.504 60.805 61.300 0.014 0.000 1.302 332 I CB 1.006 38.999 38.000 -0.011 0.000 1.401 332 I HN -0.016 nan 8.210 nan 0.000 0.485 333 V N 7.477 127.404 119.914 0.023 0.000 2.482 333 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 333 V C -1.857 174.244 176.094 0.010 0.000 1.026 333 V CA -1.306 61.006 62.300 0.020 0.000 0.856 333 V CB 1.458 33.297 31.823 0.027 0.000 1.001 333 V HN 0.657 nan 8.190 nan 0.000 0.424 334 P HA 0.427 nan 4.420 nan 0.000 0.272 334 P C -0.107 177.195 177.300 0.004 0.000 1.230 334 P CA -0.216 62.884 63.100 -0.001 0.000 0.788 334 P CB 0.666 32.358 31.700 -0.014 0.000 0.949 335 A N 1.668 124.498 122.820 0.015 0.000 2.483 335 A HA 0.260 4.580 4.320 -0.000 0.000 0.238 335 A C 0.330 177.917 177.584 0.004 0.000 1.070 335 A CA -0.250 51.808 52.037 0.035 0.000 0.770 335 A CB -0.473 18.579 19.000 0.087 0.000 1.008 335 A HN 0.520 nan 8.150 nan 0.000 0.497 336 I N 1.534 122.099 120.570 -0.008 0.000 2.315 336 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 336 I C 0.624 176.711 176.117 -0.050 0.000 1.006 336 I CA 0.113 61.388 61.300 -0.043 0.000 1.265 336 I CB 1.406 39.364 38.000 -0.070 0.000 1.387 336 I HN 0.698 nan 8.210 nan 0.000 0.475 337 A N 5.259 128.036 122.820 -0.071 0.000 2.337 337 A HA 0.755 5.074 4.320 -0.000 0.000 0.331 337 A C -0.732 176.737 177.584 -0.193 0.000 1.137 337 A CA -0.510 51.464 52.037 -0.105 0.000 0.807 337 A CB 1.577 20.535 19.000 -0.070 0.000 1.250 337 A HN 0.649 nan 8.150 nan 0.000 0.468 338 E N 0.227 120.195 120.200 -0.386 0.000 2.199 338 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 338 E C 0.466 176.966 176.600 -0.167 0.000 0.899 338 E CA 0.370 56.558 56.400 -0.353 0.000 0.772 338 E CB 1.219 30.529 29.700 -0.650 0.000 1.155 338 E HN 1.872 nan 8.360 nan 0.000 0.408 339 G N 4.580 113.358 108.800 -0.037 0.000 2.182 339 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.248 339 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.248 339 G C 0.876 175.790 174.900 0.023 0.000 1.042 339 G CA 0.611 45.747 45.100 0.060 0.000 0.775 339 G HN 0.620 nan 8.290 nan 0.000 0.501 340 K N 0.513 120.881 120.400 -0.054 0.000 2.074 340 K HA -0.213 4.106 4.320 -0.000 0.000 0.209 340 K C 2.274 178.802 176.600 -0.120 0.000 1.048 340 K CA 2.262 58.476 56.287 -0.123 0.000 0.926 340 K CB -0.221 32.216 32.500 -0.105 0.000 0.713 340 K HN 0.502 nan 8.250 nan 0.000 0.444 341 D N -0.543 119.819 120.400 -0.063 0.000 2.351 341 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 341 D C 0.981 177.257 176.300 -0.040 0.000 0.968 341 D CA 0.931 54.901 54.000 -0.050 0.000 0.899 341 D CB -0.034 40.751 40.800 -0.026 0.000 0.907 341 D HN 0.024 nan 8.370 nan 0.000 0.514 342 S N -0.960 114.727 115.700 -0.022 0.000 2.540 342 S HA 0.238 4.708 4.470 -0.000 0.000 0.218 342 S C 0.714 175.271 174.600 -0.071 0.000 0.977 342 S CA -0.428 57.784 58.200 0.020 0.000 0.918 342 S CB -0.090 63.194 63.200 0.139 0.000 0.806 342 S HN 0.233 nan 8.310 nan 0.000 0.496 343 M N 2.276 121.691 119.600 -0.307 0.000 2.255 343 M HA 0.280 4.760 4.480 -0.000 0.000 0.336 343 M C -2.490 173.607 176.300 -0.338 0.000 1.135 343 M CA -2.052 52.858 55.300 -0.651 0.000 1.145 343 M CB -0.031 32.049 32.600 -0.866 0.000 1.473 343 M HN -0.188 nan 8.290 nan 0.000 0.462 344 P HA -0.069 nan 4.420 nan 0.000 0.266 344 P C 0.145 177.349 177.300 -0.159 0.000 1.195 344 P CA 0.271 63.282 63.100 -0.149 0.000 0.768 344 P CB 0.394 32.035 31.700 -0.099 0.000 0.838 345 E N 2.798 122.938 120.200 -0.100 0.000 2.114 345 E HA -0.335 4.014 4.350 -0.000 0.000 0.199 345 E C 1.571 178.117 176.600 -0.090 0.000 1.008 345 E CA 1.655 58.002 56.400 -0.088 0.000 0.810 345 E CB -0.085 29.582 29.700 -0.055 0.000 0.739 345 E HN 0.592 nan 8.360 nan 0.000 0.456 346 E N 0.149 120.304 120.200 -0.074 0.000 2.118 346 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 346 E C 2.165 178.710 176.600 -0.091 0.000 0.992 346 E CA 1.375 57.737 56.400 -0.063 0.000 0.804 346 E CB -0.092 29.589 29.700 -0.033 0.000 0.741 346 E HN 0.413 nan 8.360 nan 0.000 0.458 347 L N 0.232 121.369 121.223 -0.144 0.000 2.240 347 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 347 L C 2.611 179.358 176.870 -0.205 0.000 1.106 347 L CA 0.583 55.306 54.840 -0.195 0.000 0.793 347 L CB -0.359 41.503 42.059 -0.329 0.000 0.927 347 L HN 0.174 nan 8.230 nan 0.000 0.446 348 Q N 0.414 120.091 119.800 -0.205 0.000 2.181 348 Q HA -0.192 4.147 4.340 -0.000 0.000 0.205 348 Q C 2.370 178.301 176.000 -0.114 0.000 0.980 348 Q CA 1.582 57.283 55.803 -0.170 0.000 0.862 348 Q CB -0.236 28.413 28.738 -0.147 0.000 0.905 348 Q HN 0.558 nan 8.270 nan 0.000 0.429 349 A N 0.460 123.224 122.820 -0.094 0.000 2.121 349 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 349 A C 1.671 179.219 177.584 -0.060 0.000 1.154 349 A CA 0.880 52.877 52.037 -0.067 0.000 0.679 349 A CB -0.189 18.779 19.000 -0.053 0.000 0.795 349 A HN 0.291 nan 8.150 nan 0.000 0.458 350 L N -0.366 120.814 121.223 -0.072 0.000 2.693 350 L HA 0.210 4.550 4.340 -0.000 0.000 0.235 350 L C 0.128 176.967 176.870 -0.052 0.000 1.127 350 L CA -0.257 54.549 54.840 -0.057 0.000 0.914 350 L CB 0.381 42.404 42.059 -0.061 0.000 1.193 350 L HN 0.270 nan 8.230 nan 0.000 0.502 351 V N -4.288 115.587 119.914 -0.066 0.000 3.046 351 V HA 0.590 4.710 4.120 -0.000 0.000 0.316 351 V C 0.668 176.730 176.094 -0.052 0.000 1.104 351 V CA -0.989 61.277 62.300 -0.056 0.000 1.006 351 V CB 2.018 33.795 31.823 -0.076 0.000 1.058 351 V HN -0.194 nan 8.190 nan 0.000 0.440 352 V N 0.000 119.888 119.914 -0.043 0.000 2.409 352 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 352 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 352 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556