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 2xck_1_A DATA FIRST_RESID 76 DATA SEQUENCE KKRPEDFKFG KILGEGSFST TVLARELATS REYAIKILEK RHIIKENKVP DATA SEQUENCE YVTRERDVMS RLDHPFFVKL YFTFQDDEKL YFGLSYAKNG ELLKYIRKIG DATA SEQUENCE SFDETCTRFY TAEIVSALEY LHGKGIIHRD LKPENILLNE DMHIQITDFG DATA SEQUENCE TAKVLSXXXX XXXXNXFVGT AQYVSPELLT EKSACKSSDL WALGCIIYQL DATA SEQUENCE VAGLPPFRAG NEYLIFQKII KLEYDFPEKF FPKARDLVEK LLVLDATKRL DATA SEQUENCE GCEEMEGYGP LKAHPFFESV TWENLHQQTP PKLT 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 76 K HA 0.000 nan 4.320 nan 0.000 0.191 76 K C 0.000 176.509 176.600 -0.151 0.000 0.988 76 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 76 K CB 0.000 32.503 32.500 0.005 0.000 1.064 77 K N 2.876 123.136 120.400 -0.233 0.000 2.107 77 K HA 0.550 4.867 4.320 -0.005 0.000 0.251 77 K C -0.099 175.905 176.600 -0.992 0.000 1.012 77 K CA -0.752 55.227 56.287 -0.513 0.000 0.920 77 K CB 0.888 33.072 32.500 -0.527 0.000 1.033 77 K HN 0.637 nan 8.250 nan 0.000 0.478 78 R N -0.151 119.755 120.500 -0.990 0.000 2.799 78 R HA 0.293 4.630 4.340 -0.005 0.000 0.270 78 R C -2.576 173.374 176.300 -0.583 0.000 1.010 78 R CA -2.070 53.434 56.100 -0.994 0.000 0.916 78 R CB 0.303 30.351 30.300 -0.419 0.000 1.228 78 R HN 0.169 nan 8.270 nan 0.000 0.469 79 P HA -0.190 nan 4.420 nan 0.000 0.216 79 P C 0.347 177.828 177.300 0.302 0.000 1.150 79 P CA 1.377 64.603 63.100 0.210 0.000 0.843 79 P CB 0.178 31.946 31.700 0.113 0.000 0.787 80 E N -0.796 119.449 120.200 0.074 0.000 2.333 80 E HA -0.141 4.206 4.350 -0.005 0.000 0.198 80 E C 1.293 177.855 176.600 -0.063 0.000 1.007 80 E CA 0.826 57.244 56.400 0.031 0.000 0.845 80 E CB -0.893 28.791 29.700 -0.027 0.000 0.766 80 E HN 0.335 nan 8.360 nan 0.000 0.507 81 D N -0.739 119.547 120.400 -0.190 0.000 2.363 81 D HA -0.018 4.619 4.640 -0.005 0.000 0.220 81 D C -0.325 175.529 176.300 -0.742 0.000 0.994 81 D CA 0.599 54.288 54.000 -0.519 0.000 0.890 81 D CB 0.136 40.448 40.800 -0.813 0.000 0.906 81 D HN 0.130 nan 8.370 nan 0.000 0.530 82 F N 0.088 119.954 119.950 -0.140 0.000 2.563 82 F HA 0.303 4.827 4.527 -0.005 0.000 0.316 82 F C 0.513 176.210 175.800 -0.171 0.000 1.076 82 F CA -1.209 56.649 58.000 -0.237 0.000 0.921 82 F CB 1.940 40.606 39.000 -0.555 0.000 1.209 82 F HN -0.515 nan 8.300 nan 0.000 0.462 83 K N 3.106 123.518 120.400 0.021 0.000 2.281 83 K HA 0.418 4.735 4.320 -0.005 0.000 0.272 83 K C -1.411 175.191 176.600 0.004 0.000 1.048 83 K CA -0.312 56.011 56.287 0.060 0.000 0.898 83 K CB 0.385 32.911 32.500 0.044 0.000 1.128 83 K HN 0.480 nan 8.250 nan 0.000 0.460 84 F N 1.864 121.899 119.950 0.140 0.000 2.399 84 F HA 0.312 4.836 4.527 -0.005 0.000 0.342 84 F C 1.346 177.186 175.800 0.067 0.000 1.106 84 F CA 0.481 58.546 58.000 0.108 0.000 1.196 84 F CB 1.468 40.531 39.000 0.105 0.000 1.163 84 F HN 0.696 nan 8.300 nan 0.000 0.547 85 G N 1.599 110.515 108.800 0.193 0.000 3.356 85 G HA2 0.323 4.280 3.960 -0.005 0.000 0.178 85 G HA3 0.323 4.280 3.960 -0.005 0.000 0.178 85 G C -0.926 174.035 174.900 0.102 0.000 1.175 85 G CA -0.875 44.290 45.100 0.108 0.000 0.840 85 G HN 0.591 nan 8.290 nan 0.000 0.658 86 K N 0.009 120.444 120.400 0.059 0.000 2.355 86 K HA 0.321 4.638 4.320 -0.005 0.000 0.270 86 K C -0.330 176.307 176.600 0.061 0.000 1.003 86 K CA -0.272 56.048 56.287 0.055 0.000 0.957 86 K CB 1.134 33.662 32.500 0.046 0.000 0.939 86 K HN 0.239 nan 8.250 nan 0.000 0.482 87 I N 4.166 124.770 120.570 0.057 0.000 2.533 87 I HA -0.091 4.075 4.170 -0.005 0.000 0.284 87 I C 1.054 177.206 176.117 0.059 0.000 1.109 87 I CA -0.095 61.236 61.300 0.052 0.000 1.412 87 I CB 0.467 38.486 38.000 0.033 0.000 1.396 87 I HN 0.663 nan 8.210 nan 0.000 0.543 88 L N 5.932 127.198 121.223 0.072 0.000 2.357 88 L HA 0.352 4.689 4.340 -0.005 0.000 0.211 88 L C 0.985 177.901 176.870 0.077 0.000 1.075 88 L CA 0.092 54.989 54.840 0.096 0.000 0.830 88 L CB -0.060 42.084 42.059 0.141 0.000 0.996 88 L HN 0.759 nan 8.230 nan 0.000 0.467 89 G N -0.370 108.465 108.800 0.057 0.000 2.601 89 G HA2 0.498 4.455 3.960 -0.005 0.000 0.291 89 G HA3 0.498 4.455 3.960 -0.005 0.000 0.291 89 G C -1.722 173.186 174.900 0.014 0.000 1.456 89 G CA -0.445 44.678 45.100 0.038 0.000 0.804 89 G HN -0.067 nan 8.290 nan 0.000 0.499 90 E N -0.632 119.568 120.200 0.001 0.000 2.256 90 E HA 0.599 4.946 4.350 -0.005 0.000 0.268 90 E C 0.132 176.713 176.600 -0.031 0.000 0.877 90 E CA -0.781 55.605 56.400 -0.024 0.000 0.757 90 E CB 2.527 32.211 29.700 -0.026 0.000 1.183 90 E HN 0.701 nan 8.360 nan 0.000 0.418 91 G N 0.642 109.409 108.800 -0.056 0.000 3.075 91 G HA2 0.366 4.323 3.960 -0.005 0.000 0.253 91 G HA3 0.366 4.323 3.960 -0.005 0.000 0.253 91 G C 0.718 175.550 174.900 -0.112 0.000 1.353 91 G CA 0.052 45.113 45.100 -0.065 0.000 1.051 91 G HN 0.603 nan 8.290 nan 0.000 0.553 92 S N -1.292 114.328 115.700 -0.134 0.000 1.736 92 S HA -0.231 4.236 4.470 -0.005 0.000 0.536 92 S C 0.950 175.333 174.600 -0.361 0.000 0.915 92 S CA 2.187 60.234 58.200 -0.254 0.000 3.375 92 S CB -1.447 61.555 63.200 -0.329 0.000 2.348 92 S HN 2.003 nan 8.310 nan 0.000 0.574 93 F N 0.971 120.576 119.950 -0.576 0.000 2.359 93 F HA 0.805 5.329 4.527 -0.005 0.000 0.370 93 F C 0.281 175.915 175.800 -0.277 0.000 1.077 93 F CA -0.320 57.461 58.000 -0.364 0.000 1.136 93 F CB 0.869 39.675 39.000 -0.324 0.000 1.387 93 F HN 0.765 nan 8.300 nan 0.000 0.468 94 S N 0.939 116.516 115.700 -0.205 0.000 2.558 94 S HA 0.779 5.246 4.470 -0.005 0.000 0.277 94 S C -0.836 173.687 174.600 -0.128 0.000 1.143 94 S CA -0.101 57.996 58.200 -0.171 0.000 0.865 94 S CB 1.956 65.068 63.200 -0.145 0.000 1.102 94 S HN 1.041 nan 8.310 nan 0.000 0.454 95 T N 2.435 116.917 114.554 -0.120 0.000 3.159 95 T HA 0.393 4.739 4.350 -0.005 0.000 0.343 95 T C -1.313 173.358 174.700 -0.049 0.000 1.364 95 T CA -0.691 61.364 62.100 -0.074 0.000 1.102 95 T CB 1.690 70.511 68.868 -0.079 0.000 1.263 95 T HN 0.480 nan 8.240 nan 0.000 0.477 96 T N 2.477 117.032 114.554 0.002 0.000 2.749 96 T HA 0.609 4.955 4.350 -0.005 0.000 0.287 96 T C -0.166 174.576 174.700 0.070 0.000 0.970 96 T CA -0.546 61.581 62.100 0.045 0.000 0.980 96 T CB 0.866 69.779 68.868 0.075 0.000 0.924 96 T HN 0.421 nan 8.240 nan 0.000 0.456 97 V N 4.352 124.331 119.914 0.108 0.000 2.540 97 V HA 0.380 4.497 4.120 -0.005 0.000 0.302 97 V C -0.174 175.991 176.094 0.118 0.000 1.035 97 V CA -1.073 61.315 62.300 0.147 0.000 0.873 97 V CB 1.892 33.873 31.823 0.263 0.000 0.992 97 V HN 0.706 nan 8.190 nan 0.000 0.428 98 L N 4.916 126.154 121.223 0.026 0.000 2.462 98 L HA 0.608 4.945 4.340 -0.005 0.000 0.272 98 L C 0.339 177.178 176.870 -0.050 0.000 1.166 98 L CA 0.652 55.419 54.840 -0.122 0.000 0.880 98 L CB 0.312 42.211 42.059 -0.266 0.000 1.142 98 L HN 0.850 nan 8.230 nan 0.000 0.473 99 A N 6.279 129.047 122.820 -0.087 0.000 2.401 99 A HA 0.760 5.077 4.320 -0.005 0.000 0.310 99 A C -0.643 176.960 177.584 0.031 0.000 1.075 99 A CA -0.815 51.137 52.037 -0.142 0.000 0.746 99 A CB 1.068 19.764 19.000 -0.508 0.000 1.277 99 A HN 0.725 nan 8.150 nan 0.000 0.425 100 R N 1.468 122.003 120.500 0.057 0.000 2.387 100 R HA 0.336 4.673 4.340 -0.005 0.000 0.314 100 R C -0.644 175.741 176.300 0.143 0.000 0.958 100 R CA -0.338 55.823 56.100 0.102 0.000 0.846 100 R CB 1.056 31.368 30.300 0.021 0.000 1.147 100 R HN 0.876 nan 8.270 nan 0.000 0.447 101 E N 4.535 124.836 120.200 0.169 0.000 2.290 101 E HA 0.005 4.352 4.350 -0.005 0.000 0.277 101 E C 0.723 177.229 176.600 -0.157 0.000 1.035 101 E CA -0.122 56.186 56.400 -0.153 0.000 0.873 101 E CB 0.858 30.526 29.700 -0.053 0.000 1.029 101 E HN 0.648 nan 8.360 nan 0.000 0.419 102 L N 3.857 124.935 121.223 -0.242 0.000 2.027 102 L HA -0.172 4.165 4.340 -0.005 0.000 0.206 102 L C 2.364 179.158 176.870 -0.128 0.000 1.074 102 L CA 1.280 56.029 54.840 -0.152 0.000 0.745 102 L CB -0.510 41.454 42.059 -0.158 0.000 0.898 102 L HN 0.651 nan 8.230 nan 0.000 0.433 103 A N -0.223 122.498 122.820 -0.164 0.000 2.076 103 A HA -0.203 4.114 4.320 -0.005 0.000 0.220 103 A C 2.204 179.742 177.584 -0.077 0.000 1.160 103 A CA 2.394 54.358 52.037 -0.121 0.000 0.653 103 A CB -0.654 18.259 19.000 -0.145 0.000 0.801 103 A HN 0.589 nan 8.150 nan 0.000 0.455 104 T N -7.557 106.958 114.554 -0.065 0.000 2.966 104 T HA 0.285 4.631 4.350 -0.005 0.000 0.254 104 T C 0.830 175.517 174.700 -0.021 0.000 0.961 104 T CA 1.173 63.256 62.100 -0.027 0.000 0.915 104 T CB 0.273 69.145 68.868 0.007 0.000 1.186 104 T HN 0.980 nan 8.240 nan 0.000 0.505 105 S N 0.610 116.294 115.700 -0.027 0.000 3.127 105 S HA -0.196 4.271 4.470 -0.005 0.000 0.281 105 S C 0.261 174.848 174.600 -0.022 0.000 1.293 105 S CA 0.517 58.705 58.200 -0.020 0.000 1.156 105 S CB -1.506 61.684 63.200 -0.017 0.000 1.389 105 S HN 0.807 nan 8.310 nan 0.000 0.672 106 R N 1.569 122.054 120.500 -0.026 0.000 2.537 106 R HA 0.276 4.613 4.340 -0.005 0.000 0.280 106 R C 0.235 176.452 176.300 -0.139 0.000 1.058 106 R CA 0.239 56.267 56.100 -0.120 0.000 1.057 106 R CB 0.353 30.542 30.300 -0.185 0.000 0.973 106 R HN 0.495 nan 8.270 nan 0.000 0.438 107 E N 2.298 122.366 120.200 -0.220 0.000 2.227 107 E HA 0.165 4.512 4.350 -0.005 0.000 0.282 107 E C -1.095 175.287 176.600 -0.364 0.000 1.015 107 E CA -0.156 56.139 56.400 -0.175 0.000 0.823 107 E CB 0.934 30.584 29.700 -0.083 0.000 1.081 107 E HN 0.360 nan 8.360 nan 0.000 0.396 108 Y N 0.092 120.417 120.300 0.041 0.000 2.536 108 Y HA 0.489 5.036 4.550 -0.005 0.000 0.347 108 Y C -0.090 175.806 175.900 -0.006 0.000 1.000 108 Y CA -1.112 57.025 58.100 0.062 0.000 1.051 108 Y CB 1.889 40.422 38.460 0.122 0.000 1.259 108 Y HN 0.513 nan 8.280 nan 0.000 0.468 109 A N 3.690 126.663 122.820 0.254 0.000 2.260 109 A HA 0.651 4.968 4.320 -0.005 0.000 0.312 109 A C -0.765 176.916 177.584 0.162 0.000 1.321 109 A CA -0.448 51.698 52.037 0.181 0.000 0.928 109 A CB -0.466 18.705 19.000 0.284 0.000 1.158 109 A HN 0.694 nan 8.150 nan 0.000 0.542 110 I N 2.888 123.532 120.570 0.124 0.000 2.312 110 I HA 0.234 4.401 4.170 -0.005 0.000 0.290 110 I C 0.418 176.587 176.117 0.086 0.000 1.008 110 I CA -0.401 60.962 61.300 0.104 0.000 1.226 110 I CB 1.471 39.555 38.000 0.140 0.000 1.371 110 I HN 0.636 nan 8.210 nan 0.000 0.468 111 K N 7.843 128.263 120.400 0.034 0.000 2.258 111 K HA 0.533 4.850 4.320 -0.005 0.000 0.284 111 K C -0.939 175.515 176.600 -0.243 0.000 1.051 111 K CA -0.331 55.920 56.287 -0.060 0.000 0.923 111 K CB 0.798 33.288 32.500 -0.017 0.000 1.046 111 K HN 0.561 nan 8.250 nan 0.000 0.474 112 I N 5.726 126.132 120.570 -0.273 0.000 2.436 112 I HA 0.294 4.461 4.170 -0.005 0.000 0.289 112 I C -1.179 174.691 176.117 -0.411 0.000 1.010 112 I CA -1.224 59.803 61.300 -0.455 0.000 1.098 112 I CB 1.408 39.156 38.000 -0.420 0.000 1.266 112 I HN 0.379 nan 8.210 nan 0.000 0.434 113 L N 5.551 126.484 121.223 -0.484 0.000 2.410 113 L HA 0.397 4.734 4.340 -0.005 0.000 0.270 113 L C 0.059 176.760 176.870 -0.282 0.000 0.983 113 L CA -0.417 54.218 54.840 -0.342 0.000 0.822 113 L CB 1.686 43.542 42.059 -0.339 0.000 1.285 113 L HN 0.498 nan 8.230 nan 0.000 0.409 114 E N 2.844 122.931 120.200 -0.188 0.000 2.166 114 E HA 0.072 4.419 4.350 -0.005 0.000 0.279 114 E C 0.406 176.975 176.600 -0.051 0.000 1.095 114 E CA -0.026 56.303 56.400 -0.118 0.000 0.888 114 E CB 0.827 30.476 29.700 -0.084 0.000 1.041 114 E HN 0.511 nan 8.360 nan 0.000 0.414 115 K N 3.091 123.460 120.400 -0.051 0.000 2.074 115 K HA -0.190 4.127 4.320 -0.005 0.000 0.209 115 K C 1.908 178.514 176.600 0.010 0.000 1.048 115 K CA 0.964 57.242 56.287 -0.014 0.000 0.926 115 K CB 0.100 32.598 32.500 -0.002 0.000 0.713 115 K HN 0.320 nan 8.250 nan 0.000 0.444 116 R N 0.235 120.743 120.500 0.014 0.000 2.097 116 R HA -0.199 4.138 4.340 -0.005 0.000 0.236 116 R C 2.209 178.526 176.300 0.029 0.000 1.135 116 R CA 1.971 58.083 56.100 0.019 0.000 0.934 116 R CB -0.966 29.347 30.300 0.021 0.000 0.846 116 R HN 0.475 nan 8.270 nan 0.000 0.431 117 H N 0.065 119.111 119.070 -0.040 0.000 2.423 117 H HA 0.035 4.588 4.556 -0.005 0.000 0.297 117 H C 2.134 177.438 175.328 -0.041 0.000 1.075 117 H CA 1.655 57.678 56.048 -0.042 0.000 1.342 117 H CB -0.096 29.635 29.762 -0.052 0.000 1.395 117 H HN 0.127 nan 8.280 nan 0.000 0.530 118 I N -0.100 120.516 120.570 0.075 0.000 2.179 118 I HA -0.269 3.897 4.170 -0.005 0.000 0.242 118 I C 2.115 178.215 176.117 -0.029 0.000 1.088 118 I CA 1.337 62.654 61.300 0.029 0.000 1.357 118 I CB -0.180 37.842 38.000 0.037 0.000 1.051 118 I HN 0.327 nan 8.210 nan 0.000 0.409 119 I N 0.311 120.867 120.570 -0.023 0.000 2.163 119 I HA -0.285 3.882 4.170 -0.005 0.000 0.240 119 I C 2.542 178.623 176.117 -0.061 0.000 1.081 119 I CA 1.418 62.703 61.300 -0.025 0.000 1.353 119 I CB -0.373 37.622 38.000 -0.008 0.000 1.054 119 I HN 0.109 nan 8.210 nan 0.000 0.407 120 K N 0.420 120.762 120.400 -0.097 0.000 2.103 120 K HA -0.169 4.148 4.320 -0.005 0.000 0.207 120 K C 1.521 178.019 176.600 -0.171 0.000 1.048 120 K CA 1.094 57.306 56.287 -0.126 0.000 0.930 120 K CB -0.068 32.348 32.500 -0.140 0.000 0.716 120 K HN 0.236 nan 8.250 nan 0.000 0.444 121 E N 0.728 120.771 120.200 -0.261 0.000 2.445 121 E HA -0.006 4.341 4.350 -0.005 0.000 0.189 121 E C -0.566 175.953 176.600 -0.136 0.000 1.069 121 E CA -0.009 56.240 56.400 -0.252 0.000 0.871 121 E CB -0.391 29.062 29.700 -0.412 0.000 0.991 121 E HN 0.266 nan 8.360 nan 0.000 0.481 122 N N 1.175 119.825 118.700 -0.082 0.000 2.705 122 N HA -0.178 4.559 4.740 -0.005 0.000 0.255 122 N C 0.295 175.815 175.510 0.016 0.000 1.008 122 N CA 0.406 53.444 53.050 -0.019 0.000 0.742 122 N CB -0.276 38.209 38.487 -0.004 0.000 0.906 122 N HN 0.004 nan 8.380 nan 0.000 0.541 123 K N -0.281 120.126 120.400 0.011 0.000 2.373 123 K HA 0.202 4.519 4.320 -0.005 0.000 0.202 123 K C 1.197 177.893 176.600 0.161 0.000 1.025 123 K CA 0.013 56.335 56.287 0.059 0.000 1.115 123 K CB 0.636 33.126 32.500 -0.017 0.000 0.858 123 K HN 0.144 nan 8.250 nan 0.000 0.525 124 V N 1.961 121.947 119.914 0.121 0.000 2.287 124 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 124 V C -0.877 175.296 176.094 0.132 0.000 1.053 124 V CA 1.922 64.289 62.300 0.112 0.000 1.027 124 V CB -1.242 30.625 31.823 0.073 0.000 0.646 124 V HN 0.171 nan 8.190 nan 0.000 0.447 125 P HA -0.133 nan 4.420 nan 0.000 0.218 125 P C 1.312 178.637 177.300 0.042 0.000 1.149 125 P CA 1.510 64.647 63.100 0.062 0.000 0.817 125 P CB -0.093 31.615 31.700 0.014 0.000 0.785 126 Y N -1.016 119.308 120.300 0.039 0.000 2.184 126 Y HA -0.129 4.417 4.550 -0.005 0.000 0.290 126 Y C 2.408 178.355 175.900 0.079 0.000 1.129 126 Y CA 0.680 58.810 58.100 0.051 0.000 1.144 126 Y CB -1.128 37.359 38.460 0.046 0.000 0.995 126 Y HN -0.288 nan 8.280 nan 0.000 0.513 127 V N -0.691 119.380 119.914 0.262 0.000 2.343 127 V HA -0.293 3.824 4.120 -0.005 0.000 0.247 127 V C 2.126 178.354 176.094 0.222 0.000 1.051 127 V CA 2.364 64.811 62.300 0.245 0.000 1.036 127 V CB -1.015 30.926 31.823 0.198 0.000 0.654 127 V HN 0.453 nan 8.190 nan 0.000 0.451 128 T N -0.570 114.071 114.554 0.145 0.000 2.746 128 T HA -0.214 4.133 4.350 -0.005 0.000 0.267 128 T C 2.072 176.789 174.700 0.027 0.000 1.039 128 T CA 1.617 63.764 62.100 0.079 0.000 1.142 128 T CB -0.239 68.661 68.868 0.052 0.000 0.866 128 T HN 0.361 nan 8.240 nan 0.000 0.444 129 R N 0.828 121.340 120.500 0.020 0.000 2.075 129 R HA -0.095 4.242 4.340 -0.005 0.000 0.232 129 R C 2.483 178.787 176.300 0.006 0.000 1.126 129 R CA 1.595 57.685 56.100 -0.018 0.000 0.963 129 R CB -0.174 30.088 30.300 -0.063 0.000 0.858 129 R HN 0.526 nan 8.270 nan 0.000 0.435 130 E N 0.410 120.656 120.200 0.076 0.000 2.070 130 E HA -0.287 4.060 4.350 -0.005 0.000 0.197 130 E C 2.129 178.712 176.600 -0.027 0.000 1.004 130 E CA 1.547 58.012 56.400 0.109 0.000 0.805 130 E CB -0.083 29.756 29.700 0.231 0.000 0.744 130 E HN 0.241 nan 8.360 nan 0.000 0.451 131 R N 0.188 120.616 120.500 -0.120 0.000 2.073 131 R HA -0.156 4.181 4.340 -0.005 0.000 0.234 131 R C 1.766 177.930 176.300 -0.225 0.000 1.134 131 R CA 2.002 57.893 56.100 -0.348 0.000 0.952 131 R CB -0.096 29.941 30.300 -0.439 0.000 0.850 131 R HN 0.186 nan 8.270 nan 0.000 0.433 132 D N -0.070 120.246 120.400 -0.140 0.000 2.117 132 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 132 D C 1.954 178.164 176.300 -0.150 0.000 0.987 132 D CA 1.226 55.153 54.000 -0.122 0.000 0.829 132 D CB -0.230 40.519 40.800 -0.085 0.000 0.961 132 D HN 0.097 nan 8.370 nan 0.000 0.460 133 V N 0.759 120.578 119.914 -0.159 0.000 2.307 133 V HA -0.219 3.898 4.120 -0.005 0.000 0.245 133 V C 2.491 178.379 176.094 -0.344 0.000 1.045 133 V CA 1.360 63.516 62.300 -0.240 0.000 1.024 133 V CB -0.373 31.318 31.823 -0.219 0.000 0.651 133 V HN 0.200 nan 8.190 nan 0.000 0.449 134 M N 0.530 119.943 119.600 -0.311 0.000 2.213 134 M HA -0.142 4.335 4.480 -0.005 0.000 0.263 134 M C 2.382 178.538 176.300 -0.240 0.000 1.062 134 M CA 1.965 57.082 55.300 -0.305 0.000 1.105 134 M CB -0.452 32.034 32.600 -0.189 0.000 1.385 134 M HN 0.585 nan 8.290 nan 0.000 0.417 135 S N 0.351 115.925 115.700 -0.211 0.000 2.428 135 S HA -0.084 4.383 4.470 -0.005 0.000 0.230 135 S C 1.724 176.236 174.600 -0.147 0.000 1.014 135 S CA 0.672 58.772 58.200 -0.167 0.000 0.957 135 S CB -0.306 62.808 63.200 -0.143 0.000 0.784 135 S HN 0.499 nan 8.310 nan 0.000 0.499 136 R N 0.270 120.668 120.500 -0.170 0.000 2.310 136 R HA 0.380 4.717 4.340 -0.005 0.000 0.202 136 R C -0.168 176.051 176.300 -0.135 0.000 0.933 136 R CA 0.047 56.058 56.100 -0.147 0.000 1.054 136 R CB -0.060 30.139 30.300 -0.169 0.000 0.985 136 R HN 0.388 nan 8.270 nan 0.000 0.489 137 L N 1.120 122.243 121.223 -0.166 0.000 2.295 137 L HA 0.268 4.605 4.340 -0.005 0.000 0.285 137 L C -0.520 176.325 176.870 -0.041 0.000 1.035 137 L CA -0.397 54.373 54.840 -0.116 0.000 0.806 137 L CB 1.430 43.291 42.059 -0.329 0.000 1.214 137 L HN -0.086 nan 8.230 nan 0.000 0.426 138 D N 2.068 122.503 120.400 0.059 0.000 2.846 138 D HA 0.197 4.834 4.640 -0.005 0.000 0.279 138 D C -1.019 175.204 176.300 -0.129 0.000 1.222 138 D CA -0.120 53.864 54.000 -0.026 0.000 0.769 138 D CB 0.334 41.131 40.800 -0.004 0.000 1.299 138 D HN 0.402 nan 8.370 nan 0.000 0.537 139 H N 1.235 120.131 119.070 -0.290 0.000 2.954 139 H HA 0.298 4.850 4.556 -0.005 0.000 0.361 139 H C -2.177 172.965 175.328 -0.310 0.000 1.122 139 H CA -1.476 54.287 56.048 -0.476 0.000 1.217 139 H CB 2.569 31.767 29.762 -0.941 0.000 1.776 139 H HN -0.043 nan 8.280 nan 0.000 0.533 140 P HA -0.057 nan 4.420 nan 0.000 0.228 140 P C 0.636 177.832 177.300 -0.174 0.000 1.151 140 P CA 0.796 63.556 63.100 -0.567 0.000 0.770 140 P CB 0.010 30.998 31.700 -1.188 0.000 0.786 141 F N -1.645 118.339 119.950 0.057 0.000 2.641 141 F HA 0.315 4.839 4.527 -0.006 0.000 0.302 141 F C 0.570 176.084 175.800 -0.477 0.000 1.098 141 F CA -1.044 56.848 58.000 -0.180 0.000 1.318 141 F CB -0.630 38.209 39.000 -0.267 0.000 1.035 141 F HN -0.249 nan 8.300 nan 0.000 0.551 142 F N -1.219 118.877 119.950 0.244 0.000 2.532 142 F HA 0.485 5.009 4.527 -0.005 0.000 0.321 142 F C 0.234 176.136 175.800 0.170 0.000 1.089 142 F CA -1.629 56.505 58.000 0.223 0.000 0.926 142 F CB 1.092 40.188 39.000 0.160 0.000 1.168 142 F HN -0.503 nan 8.300 nan 0.000 0.459 143 V N 2.908 123.057 119.914 0.391 0.000 2.694 143 V HA -0.061 4.056 4.120 -0.005 0.000 0.306 143 V C 0.230 176.447 176.094 0.206 0.000 1.054 143 V CA 0.006 62.480 62.300 0.290 0.000 1.161 143 V CB 0.674 32.682 31.823 0.309 0.000 0.916 143 V HN 0.647 nan 8.190 nan 0.000 0.490 144 K N 4.915 125.382 120.400 0.112 0.000 2.156 144 K HA 0.498 4.815 4.320 -0.005 0.000 0.271 144 K C -0.608 175.928 176.600 -0.107 0.000 0.995 144 K CA -0.692 55.539 56.287 -0.093 0.000 0.890 144 K CB 1.182 33.487 32.500 -0.326 0.000 1.073 144 K HN 0.654 nan 8.250 nan 0.000 0.454 145 L N 5.969 127.087 121.223 -0.176 0.000 2.268 145 L HA 0.197 4.534 4.340 -0.005 0.000 0.289 145 L C -0.461 176.277 176.870 -0.219 0.000 1.064 145 L CA -0.317 54.428 54.840 -0.160 0.000 0.824 145 L CB 0.295 42.242 42.059 -0.186 0.000 1.202 145 L HN 0.882 nan 8.230 nan 0.000 0.433 146 Y N 5.641 125.865 120.300 -0.126 0.000 2.448 146 Y HA 0.139 4.686 4.550 -0.005 0.000 0.289 146 Y C 0.096 176.032 175.900 0.059 0.000 1.114 146 Y CA 0.170 58.262 58.100 -0.013 0.000 1.235 146 Y CB 0.171 38.687 38.460 0.093 0.000 1.045 146 Y HN 0.611 nan 8.280 nan 0.000 0.554 147 F N -2.534 117.520 119.950 0.173 0.000 2.725 147 F HA 0.597 5.121 4.527 -0.005 0.000 0.309 147 F C -0.970 174.917 175.800 0.145 0.000 1.132 147 F CA -1.724 56.366 58.000 0.149 0.000 0.957 147 F CB 0.735 39.844 39.000 0.182 0.000 1.286 147 F HN -0.246 nan 8.300 nan 0.000 0.440 148 T N 0.150 114.953 114.554 0.415 0.000 2.907 148 T HA 0.911 5.258 4.350 -0.005 0.000 0.292 148 T C -1.119 173.896 174.700 0.525 0.000 1.043 148 T CA -0.638 61.691 62.100 0.381 0.000 1.003 148 T CB 2.316 71.323 68.868 0.232 0.000 1.084 148 T HN 1.438 nan 8.240 nan 0.000 0.483 149 F N -0.938 119.263 119.950 0.418 0.000 2.831 149 F HA 0.812 5.335 4.527 -0.005 0.000 0.318 149 F C -1.474 174.560 175.800 0.389 0.000 1.174 149 F CA -1.334 56.851 58.000 0.308 0.000 0.918 149 F CB 1.468 40.584 39.000 0.193 0.000 1.364 149 F HN 0.909 nan 8.300 nan 0.000 0.475 150 Q N 0.155 120.315 119.800 0.601 0.000 2.435 150 Q HA 0.608 4.945 4.340 -0.005 0.000 0.282 150 Q C -2.260 174.010 176.000 0.450 0.000 1.020 150 Q CA -0.909 55.189 55.803 0.492 0.000 0.820 150 Q CB 3.150 32.052 28.738 0.272 0.000 1.436 150 Q HN 0.757 nan 8.270 nan 0.000 0.395 151 D N 0.284 120.941 120.400 0.429 0.000 2.636 151 D HA 0.262 4.899 4.640 -0.005 0.000 0.236 151 D C -0.024 176.383 176.300 0.178 0.000 1.176 151 D CA -0.217 53.954 54.000 0.284 0.000 1.081 151 D CB 0.058 41.042 40.800 0.307 0.000 1.213 151 D HN 0.428 nan 8.370 nan 0.000 0.633 152 D N -0.995 119.483 120.400 0.131 0.000 2.183 152 D HA -0.032 4.605 4.640 -0.005 0.000 0.203 152 D C 1.337 177.676 176.300 0.065 0.000 0.969 152 D CA 1.167 55.218 54.000 0.085 0.000 0.842 152 D CB 0.159 40.998 40.800 0.065 0.000 0.957 152 D HN 0.387 nan 8.370 nan 0.000 0.484 153 E N -0.289 119.949 120.200 0.062 0.000 2.290 153 E HA 0.172 4.519 4.350 -0.005 0.000 0.197 153 E C 0.176 176.761 176.600 -0.025 0.000 0.948 153 E CA 0.527 56.938 56.400 0.018 0.000 0.895 153 E CB 0.588 30.292 29.700 0.007 0.000 0.865 153 E HN 0.050 nan 8.360 nan 0.000 0.486 154 K N 0.249 120.631 120.400 -0.029 0.000 2.435 154 K HA 0.508 4.825 4.320 -0.005 0.000 0.251 154 K C -1.004 175.460 176.600 -0.227 0.000 0.954 154 K CA -0.520 55.632 56.287 -0.225 0.000 0.820 154 K CB 2.291 34.502 32.500 -0.482 0.000 1.292 154 K HN -0.130 nan 8.250 nan 0.000 0.436 155 L N 2.770 123.773 121.223 -0.367 0.000 2.307 155 L HA 0.458 4.795 4.340 -0.005 0.000 0.282 155 L C -1.065 175.414 176.870 -0.651 0.000 1.051 155 L CA -0.843 53.805 54.840 -0.320 0.000 0.804 155 L CB 0.431 42.293 42.059 -0.330 0.000 1.197 155 L HN 0.501 nan 8.230 nan 0.000 0.431 156 Y N 2.375 122.425 120.300 -0.417 0.000 2.341 156 Y HA 0.515 5.062 4.550 -0.005 0.000 0.338 156 Y C -0.467 175.287 175.900 -0.244 0.000 0.965 156 Y CA -0.687 57.084 58.100 -0.548 0.000 1.108 156 Y CB 1.433 39.194 38.460 -1.165 0.000 1.180 156 Y HN 0.228 nan 8.280 nan 0.000 0.458 157 F N 1.440 121.300 119.950 -0.150 0.000 2.444 157 F HA 0.586 5.110 4.527 -0.005 0.000 0.342 157 F C 0.661 176.300 175.800 -0.270 0.000 1.121 157 F CA -2.088 55.815 58.000 -0.162 0.000 0.997 157 F CB 1.692 40.641 39.000 -0.086 0.000 1.130 157 F HN 0.585 nan 8.300 nan 0.000 0.454 158 G N 4.789 113.304 108.800 -0.475 0.000 2.327 158 G HA2 0.582 4.538 3.960 -0.005 0.000 0.302 158 G HA3 0.582 4.538 3.960 -0.005 0.000 0.302 158 G C -0.822 173.865 174.900 -0.354 0.000 1.113 158 G CA -0.364 44.149 45.100 -0.979 0.000 0.921 158 G HN 0.530 nan 8.290 nan 0.000 0.425 159 L N 1.730 122.991 121.223 0.063 0.000 2.323 159 L HA 0.461 4.798 4.340 -0.005 0.000 0.265 159 L C 0.740 177.891 176.870 0.469 0.000 1.012 159 L CA -1.085 53.919 54.840 0.273 0.000 0.820 159 L CB 2.193 44.388 42.059 0.227 0.000 1.334 159 L HN 0.596 nan 8.230 nan 0.000 0.427 160 S N -0.167 115.858 115.700 0.541 0.000 2.566 160 S HA 0.067 4.533 4.470 -0.005 0.000 0.280 160 S C -0.716 174.107 174.600 0.371 0.000 1.343 160 S CA -0.233 58.261 58.200 0.490 0.000 1.036 160 S CB 0.269 63.726 63.200 0.428 0.000 0.866 160 S HN 0.430 nan 8.310 nan 0.000 0.526 161 Y N 1.400 121.785 120.300 0.142 0.000 2.353 161 Y HA 0.521 5.068 4.550 -0.005 0.000 0.340 161 Y C -0.194 175.773 175.900 0.110 0.000 0.972 161 Y CA -1.726 56.440 58.100 0.111 0.000 1.157 161 Y CB 0.331 38.825 38.460 0.057 0.000 1.157 161 Y HN 0.882 nan 8.280 nan 0.000 0.495 162 A N 6.953 129.665 122.820 -0.180 0.000 2.391 162 A HA 0.315 4.632 4.320 -0.005 0.000 0.316 162 A C 1.003 178.261 177.584 -0.544 0.000 1.381 162 A CA -0.581 51.307 52.037 -0.249 0.000 0.998 162 A CB -0.017 18.973 19.000 -0.017 0.000 1.147 162 A HN 1.017 nan 8.150 nan 0.000 0.545 163 K N 1.510 121.487 120.400 -0.705 0.000 2.063 163 K HA -0.123 4.194 4.320 -0.005 0.000 0.208 163 K C 1.022 177.509 176.600 -0.189 0.000 1.048 163 K CA 1.604 57.509 56.287 -0.636 0.000 0.928 163 K CB 0.057 32.370 32.500 -0.313 0.000 0.713 163 K HN 0.662 nan 8.250 nan 0.000 0.442 164 N N 0.188 118.845 118.700 -0.072 0.000 2.449 164 N HA 0.018 4.755 4.740 -0.005 0.000 0.191 164 N C 0.671 176.267 175.510 0.144 0.000 1.161 164 N CA 0.879 53.981 53.050 0.086 0.000 0.863 164 N CB 0.613 39.182 38.487 0.136 0.000 0.980 164 N HN 0.326 nan 8.380 nan 0.000 0.458 165 G N 1.269 110.111 108.800 0.071 0.000 2.552 165 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.265 165 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.265 165 G C -0.542 174.426 174.900 0.113 0.000 1.234 165 G CA -0.377 44.774 45.100 0.085 0.000 0.944 165 G HN 0.370 nan 8.290 nan 0.000 0.568 166 E N 0.179 120.432 120.200 0.089 0.000 2.338 166 E HA 0.353 4.700 4.350 -0.005 0.000 0.272 166 E C 1.426 178.114 176.600 0.147 0.000 1.029 166 E CA -0.407 56.043 56.400 0.084 0.000 0.872 166 E CB 1.437 31.163 29.700 0.043 0.000 1.015 166 E HN 0.517 nan 8.360 nan 0.000 0.417 167 L N 4.740 126.035 121.223 0.121 0.000 2.043 167 L HA -0.226 4.110 4.340 -0.005 0.000 0.212 167 L C 1.819 178.775 176.870 0.144 0.000 1.075 167 L CA 1.568 56.496 54.840 0.145 0.000 0.752 167 L CB -0.530 41.538 42.059 0.016 0.000 0.891 167 L HN 0.668 nan 8.230 nan 0.000 0.432 168 L N 0.094 121.353 121.223 0.061 0.000 2.051 168 L HA -0.290 4.047 4.340 -0.005 0.000 0.214 168 L C 2.614 179.503 176.870 0.032 0.000 1.076 168 L CA 2.292 57.157 54.840 0.041 0.000 0.758 168 L CB -0.916 41.159 42.059 0.027 0.000 0.890 168 L HN 0.467 nan 8.230 nan 0.000 0.433 169 K N -1.725 118.666 120.400 -0.014 0.000 2.074 169 K HA -0.261 4.056 4.320 -0.005 0.000 0.209 169 K C 2.123 178.599 176.600 -0.207 0.000 1.048 169 K CA 2.206 58.401 56.287 -0.153 0.000 0.926 169 K CB -0.392 31.936 32.500 -0.286 0.000 0.713 169 K HN 0.406 nan 8.250 nan 0.000 0.444 170 Y N 0.762 121.095 120.300 0.054 0.000 2.314 170 Y HA -0.064 4.483 4.550 -0.005 0.000 0.293 170 Y C 2.029 178.060 175.900 0.217 0.000 1.129 170 Y CA 0.964 59.121 58.100 0.096 0.000 1.201 170 Y CB -0.068 38.435 38.460 0.073 0.000 0.999 170 Y HN 0.025 nan 8.280 nan 0.000 0.541 171 I N -0.207 120.558 120.570 0.325 0.000 2.179 171 I HA -0.316 3.851 4.170 -0.005 0.000 0.242 171 I C 2.281 178.484 176.117 0.143 0.000 1.088 171 I CA 1.476 62.912 61.300 0.227 0.000 1.357 171 I CB -0.466 37.544 38.000 0.018 0.000 1.051 171 I HN 0.114 nan 8.210 nan 0.000 0.409 172 R N 0.824 121.369 120.500 0.075 0.000 2.081 172 R HA -0.173 4.164 4.340 -0.005 0.000 0.235 172 R C 2.414 178.735 176.300 0.034 0.000 1.131 172 R CA 1.247 57.370 56.100 0.039 0.000 0.960 172 R CB -0.353 29.953 30.300 0.010 0.000 0.856 172 R HN 0.305 nan 8.270 nan 0.000 0.436 173 K N 1.558 121.968 120.400 0.018 0.000 2.002 173 K HA -0.153 4.164 4.320 -0.005 0.000 0.209 173 K C 1.958 178.582 176.600 0.040 0.000 1.048 173 K CA 1.777 58.065 56.287 0.001 0.000 0.930 173 K CB -0.048 32.420 32.500 -0.054 0.000 0.714 173 K HN 0.330 nan 8.250 nan 0.000 0.438 174 I N -3.684 116.940 120.570 0.091 0.000 3.883 174 I HA 0.264 4.431 4.170 -0.005 0.000 0.326 174 I C 1.095 177.271 176.117 0.098 0.000 1.283 174 I CA 0.626 61.976 61.300 0.083 0.000 1.161 174 I CB 0.631 38.667 38.000 0.059 0.000 1.012 174 I HN 0.373 nan 8.210 nan 0.000 0.421 175 G N 2.066 110.928 108.800 0.104 0.000 3.329 175 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.220 175 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.220 175 G C 0.370 175.328 174.900 0.096 0.000 1.358 175 G CA 0.381 45.529 45.100 0.080 0.000 0.856 175 G HN 1.129 nan 8.290 nan 0.000 0.551 176 S N -0.515 115.275 115.700 0.150 0.000 2.567 176 S HA 0.717 5.184 4.470 -0.005 0.000 0.270 176 S C -1.078 173.740 174.600 0.363 0.000 1.152 176 S CA -0.790 57.514 58.200 0.173 0.000 0.835 176 S CB 1.629 64.843 63.200 0.022 0.000 1.115 176 S HN 0.919 nan 8.310 nan 0.000 0.459 177 F N 2.722 122.702 119.950 0.051 0.000 2.385 177 F HA 0.451 4.975 4.527 -0.005 0.000 0.336 177 F C 1.075 176.980 175.800 0.175 0.000 1.100 177 F CA -1.240 56.818 58.000 0.097 0.000 1.116 177 F CB 0.806 39.877 39.000 0.119 0.000 1.166 177 F HN 0.855 nan 8.300 nan 0.000 0.511 178 D N 0.344 120.912 120.400 0.281 0.000 2.349 178 D HA -0.042 4.594 4.640 -0.005 0.000 0.239 178 D C 0.978 177.344 176.300 0.110 0.000 1.315 178 D CA -0.132 54.008 54.000 0.233 0.000 0.937 178 D CB 0.258 41.101 40.800 0.072 0.000 1.133 178 D HN 0.708 nan 8.370 nan 0.000 0.489 179 E N -1.309 118.677 120.200 -0.357 0.000 2.106 179 E HA -0.157 4.190 4.350 -0.005 0.000 0.192 179 E C 1.613 178.084 176.600 -0.215 0.000 0.984 179 E CA 1.287 57.269 56.400 -0.697 0.000 0.806 179 E CB -0.058 29.004 29.700 -1.063 0.000 0.750 179 E HN 0.572 nan 8.360 nan 0.000 0.458 180 T N -0.209 114.258 114.554 -0.145 0.000 2.821 180 T HA -0.147 4.199 4.350 -0.005 0.000 0.267 180 T C 1.968 176.688 174.700 0.033 0.000 1.046 180 T CA 1.162 63.210 62.100 -0.086 0.000 1.139 180 T CB -0.339 68.469 68.868 -0.099 0.000 0.871 180 T HN 0.324 nan 8.240 nan 0.000 0.454 181 C N 1.481 120.841 119.300 0.100 0.000 2.466 181 C HA -0.014 4.443 4.460 -0.005 0.000 0.278 181 C C 3.094 178.418 174.990 0.557 0.000 1.288 181 C CA 0.726 59.900 59.018 0.260 0.000 1.722 181 C CB -1.304 26.466 27.740 0.049 0.000 2.017 181 C HN 0.573 nan 8.230 nan 0.000 0.488 182 T N 0.696 115.561 114.554 0.518 0.000 2.635 182 T HA -0.249 4.098 4.350 -0.005 0.000 0.267 182 T C 1.996 176.988 174.700 0.487 0.000 1.040 182 T CA 1.734 64.146 62.100 0.519 0.000 1.156 182 T CB -0.342 68.820 68.868 0.490 0.000 0.863 182 T HN 0.575 nan 8.240 nan 0.000 0.430 183 R N -0.210 120.482 120.500 0.320 0.000 2.080 183 R HA -0.108 4.229 4.340 -0.005 0.000 0.236 183 R C 2.287 178.656 176.300 0.116 0.000 1.137 183 R CA 1.620 57.774 56.100 0.091 0.000 0.943 183 R CB -0.577 29.514 30.300 -0.348 0.000 0.846 183 R HN 0.394 nan 8.270 nan 0.000 0.431 184 F N 0.314 120.226 119.950 -0.064 0.000 2.095 184 F HA -0.241 4.283 4.527 -0.005 0.000 0.298 184 F C 1.615 177.255 175.800 -0.266 0.000 1.104 184 F CA 1.730 59.590 58.000 -0.234 0.000 1.232 184 F CB -0.364 38.415 39.000 -0.367 0.000 0.987 184 F HN 0.060 nan 8.300 nan 0.000 0.475 185 Y N -0.156 120.247 120.300 0.171 0.000 2.337 185 Y HA -0.115 4.431 4.550 -0.005 0.000 0.293 185 Y C 2.609 178.507 175.900 -0.003 0.000 1.123 185 Y CA 1.597 59.737 58.100 0.066 0.000 1.201 185 Y CB -1.137 37.470 38.460 0.245 0.000 1.011 185 Y HN -0.027 nan 8.280 nan 0.000 0.545 186 T N -0.056 114.652 114.554 0.256 0.000 2.708 186 T HA -0.253 4.094 4.350 -0.005 0.000 0.266 186 T C 2.279 177.073 174.700 0.156 0.000 1.037 186 T CA 1.449 63.722 62.100 0.288 0.000 1.146 186 T CB -0.687 68.512 68.868 0.551 0.000 0.865 186 T HN 0.428 nan 8.240 nan 0.000 0.435 187 A N 1.763 124.577 122.820 -0.009 0.000 1.917 187 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 187 A C 2.244 179.693 177.584 -0.226 0.000 1.182 187 A CA 1.758 53.581 52.037 -0.357 0.000 0.633 187 A CB -0.594 17.910 19.000 -0.827 0.000 0.819 187 A HN 0.565 nan 8.150 nan 0.000 0.448 188 E N -0.465 119.474 120.200 -0.435 0.000 2.077 188 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 188 E C 1.980 178.323 176.600 -0.428 0.000 0.989 188 E CA 1.420 57.432 56.400 -0.645 0.000 0.800 188 E CB -0.334 28.739 29.700 -1.045 0.000 0.746 188 E HN 0.746 nan 8.360 nan 0.000 0.452 189 I N 0.682 121.121 120.570 -0.219 0.000 2.202 189 I HA -0.232 3.935 4.170 -0.005 0.000 0.242 189 I C 2.486 178.607 176.117 0.007 0.000 1.091 189 I CA 0.639 61.875 61.300 -0.107 0.000 1.368 189 I CB -0.283 37.703 38.000 -0.023 0.000 1.058 189 I HN -0.056 nan 8.210 nan 0.000 0.410 190 V N 0.123 120.097 119.914 0.101 0.000 2.255 190 V HA -0.350 3.767 4.120 -0.005 0.000 0.247 190 V C 2.658 178.824 176.094 0.121 0.000 1.051 190 V CA 2.414 64.826 62.300 0.187 0.000 1.018 190 V CB -0.659 31.294 31.823 0.215 0.000 0.641 190 V HN 0.488 nan 8.190 nan 0.000 0.445 191 S N -0.544 115.275 115.700 0.197 0.000 2.383 191 S HA -0.197 4.270 4.470 -0.005 0.000 0.229 191 S C 2.073 176.735 174.600 0.103 0.000 1.030 191 S CA 1.684 60.006 58.200 0.203 0.000 1.002 191 S CB -0.312 63.150 63.200 0.437 0.000 0.829 191 S HN 0.629 nan 8.310 nan 0.000 0.467 192 A N 1.454 124.334 122.820 0.101 0.000 1.873 192 A HA 0.108 4.424 4.320 -0.005 0.000 0.215 192 A C 2.211 179.881 177.584 0.145 0.000 1.186 192 A CA 1.275 53.312 52.037 -0.000 0.000 0.616 192 A CB -0.784 18.049 19.000 -0.280 0.000 0.823 192 A HN 0.563 nan 8.150 nan 0.000 0.442 193 L N -0.672 120.550 121.223 -0.002 0.000 2.042 193 L HA -0.241 4.095 4.340 -0.005 0.000 0.210 193 L C 2.683 179.260 176.870 -0.488 0.000 1.076 193 L CA 1.973 56.697 54.840 -0.193 0.000 0.749 193 L CB -0.621 41.364 42.059 -0.122 0.000 0.893 193 L HN 0.626 nan 8.230 nan 0.000 0.432 194 E N -0.208 119.553 120.200 -0.732 0.000 2.097 194 E HA -0.311 4.035 4.350 -0.005 0.000 0.196 194 E C 2.208 178.565 176.600 -0.406 0.000 1.000 194 E CA 1.759 57.504 56.400 -1.092 0.000 0.804 194 E CB -0.238 28.951 29.700 -0.852 0.000 0.740 194 E HN 0.472 nan 8.360 nan 0.000 0.454 195 Y N 0.563 120.681 120.300 -0.303 0.000 2.163 195 Y HA -0.204 4.343 4.550 -0.005 0.000 0.288 195 Y C 2.106 177.913 175.900 -0.156 0.000 1.136 195 Y CA 1.633 59.616 58.100 -0.195 0.000 1.147 195 Y CB -0.312 37.981 38.460 -0.277 0.000 0.987 195 Y HN 0.161 nan 8.280 nan 0.000 0.509 196 L N -0.107 121.100 121.223 -0.026 0.000 2.005 196 L HA -0.210 4.127 4.340 -0.005 0.000 0.207 196 L C 2.343 179.192 176.870 -0.036 0.000 1.072 196 L CA 2.170 56.947 54.840 -0.106 0.000 0.744 196 L CB -0.965 41.176 42.059 0.135 0.000 0.895 196 L HN 0.343 nan 8.230 nan 0.000 0.433 197 H N -1.499 117.545 119.070 -0.042 0.000 2.421 197 H HA -0.094 4.459 4.556 -0.005 0.000 0.298 197 H C 2.025 177.308 175.328 -0.075 0.000 1.087 197 H CA 0.531 56.578 56.048 -0.002 0.000 1.330 197 H CB -0.221 29.630 29.762 0.148 0.000 1.388 197 H HN 0.551 nan 8.280 nan 0.000 0.526 198 G N 1.078 109.848 108.800 -0.049 0.000 2.448 198 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.219 198 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.219 198 G C 1.310 176.107 174.900 -0.172 0.000 1.127 198 G CA 0.338 45.370 45.100 -0.112 0.000 0.766 198 G HN 0.342 nan 8.290 nan 0.000 0.552 199 K N 0.401 120.644 120.400 -0.263 0.000 2.458 199 K HA 0.201 4.518 4.320 -0.005 0.000 0.194 199 K C 1.424 177.938 176.600 -0.143 0.000 1.024 199 K CA 0.387 56.523 56.287 -0.252 0.000 1.108 199 K CB 0.331 32.601 32.500 -0.383 0.000 0.846 199 K HN 0.295 nan 8.250 nan 0.000 0.518 200 G N 2.208 110.961 108.800 -0.078 0.000 2.176 200 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.252 200 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.252 200 G C -0.010 174.872 174.900 -0.030 0.000 1.024 200 G CA 0.028 45.100 45.100 -0.047 0.000 0.755 200 G HN 0.312 nan 8.290 nan 0.000 0.507 201 I N 1.154 121.724 120.570 0.001 0.000 2.433 201 I HA 0.595 4.762 4.170 -0.005 0.000 0.292 201 I C 0.695 176.917 176.117 0.175 0.000 1.001 201 I CA -1.385 59.938 61.300 0.037 0.000 1.119 201 I CB 1.700 39.680 38.000 -0.033 0.000 1.289 201 I HN 0.259 nan 8.210 nan 0.000 0.438 202 I N 1.388 122.055 120.570 0.163 0.000 2.493 202 I HA 0.422 4.589 4.170 -0.005 0.000 0.298 202 I C 0.412 176.693 176.117 0.275 0.000 0.998 202 I CA -0.482 60.969 61.300 0.251 0.000 1.137 202 I CB 1.871 39.945 38.000 0.124 0.000 1.310 202 I HN 0.672 nan 8.210 nan 0.000 0.445 203 H N 5.943 125.169 119.070 0.260 0.000 2.307 203 H HA 0.134 4.687 4.556 -0.005 0.000 0.303 203 H C 0.896 176.285 175.328 0.103 0.000 1.073 203 H CA 2.173 58.328 56.048 0.179 0.000 1.338 203 H CB 0.288 30.125 29.762 0.126 0.000 1.389 203 H HN 0.790 nan 8.280 nan 0.000 0.503 204 R N -1.306 119.382 120.500 0.314 0.000 3.840 204 R HA -0.175 4.162 4.340 -0.005 0.000 0.464 204 R C -0.704 175.737 176.300 0.236 0.000 0.986 204 R CA 1.064 57.291 56.100 0.211 0.000 1.305 204 R CB -1.792 28.580 30.300 0.121 0.000 1.950 204 R HN 0.454 nan 8.270 nan 0.000 0.526 205 D N 0.311 120.957 120.400 0.410 0.000 3.100 205 D HA 0.183 4.820 4.640 -0.005 0.000 0.350 205 D C -1.257 175.122 176.300 0.132 0.000 1.310 205 D CA -0.374 53.789 54.000 0.271 0.000 0.741 205 D CB 0.378 41.298 40.800 0.200 0.000 1.248 205 D HN 0.031 nan 8.370 nan 0.000 0.527 206 L N 2.084 123.270 121.223 -0.061 0.000 2.331 206 L HA 0.529 4.866 4.340 -0.005 0.000 0.278 206 L C -0.318 176.320 176.870 -0.386 0.000 1.106 206 L CA 0.453 55.066 54.840 -0.377 0.000 0.824 206 L CB 0.239 42.124 42.059 -0.291 0.000 1.142 206 L HN 0.227 nan 8.230 nan 0.000 0.443 207 K N 2.639 122.771 120.400 -0.447 0.000 2.660 207 K HA 0.377 4.693 4.320 -0.005 0.000 0.285 207 K C -2.842 173.544 176.600 -0.357 0.000 0.997 207 K CA -1.421 54.470 56.287 -0.660 0.000 0.861 207 K CB 0.592 32.651 32.500 -0.735 0.000 1.469 207 K HN 0.056 nan 8.250 nan 0.000 0.395 208 P HA -0.159 nan 4.420 nan 0.000 0.219 208 P C 0.298 177.556 177.300 -0.070 0.000 1.146 208 P CA 1.307 64.331 63.100 -0.127 0.000 0.808 208 P CB 0.177 31.835 31.700 -0.071 0.000 0.779 209 E N -0.766 119.394 120.200 -0.068 0.000 2.150 209 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 209 E C 1.410 178.003 176.600 -0.013 0.000 0.985 209 E CA 1.112 57.500 56.400 -0.019 0.000 0.814 209 E CB -0.942 28.757 29.700 -0.001 0.000 0.752 209 E HN 0.429 nan 8.360 nan 0.000 0.466 210 N N -0.337 118.332 118.700 -0.051 0.000 2.353 210 N HA 0.133 4.870 4.740 -0.005 0.000 0.185 210 N C -0.409 175.076 175.510 -0.042 0.000 1.098 210 N CA -0.076 52.953 53.050 -0.036 0.000 0.872 210 N CB 0.473 38.915 38.487 -0.076 0.000 0.970 210 N HN 0.079 nan 8.380 nan 0.000 0.467 211 I N 2.363 122.899 120.570 -0.055 0.000 2.337 211 I HA 0.202 4.369 4.170 -0.005 0.000 0.285 211 I C -0.367 175.755 176.117 0.009 0.000 1.041 211 I CA -0.301 60.974 61.300 -0.043 0.000 1.199 211 I CB 0.800 38.753 38.000 -0.079 0.000 1.370 211 I HN -0.096 nan 8.210 nan 0.000 0.470 212 L N 6.255 127.502 121.223 0.041 0.000 2.416 212 L HA 0.535 4.871 4.340 -0.005 0.000 0.262 212 L C -0.412 176.500 176.870 0.070 0.000 1.093 212 L CA -0.884 53.997 54.840 0.067 0.000 0.801 212 L CB 1.181 43.292 42.059 0.085 0.000 1.191 212 L HN 0.416 nan 8.230 nan 0.000 0.459 213 L N 1.665 122.933 121.223 0.075 0.000 2.333 213 L HA 0.327 4.664 4.340 -0.005 0.000 0.280 213 L C -0.112 176.786 176.870 0.046 0.000 1.004 213 L CA -0.690 54.188 54.840 0.064 0.000 0.820 213 L CB 1.605 43.673 42.059 0.015 0.000 1.247 213 L HN 0.644 nan 8.230 nan 0.000 0.416 214 N N 1.110 119.855 118.700 0.076 0.000 2.327 214 N HA -0.023 4.714 4.740 -0.005 0.000 0.257 214 N C 0.774 176.295 175.510 0.017 0.000 1.281 214 N CA -0.371 52.704 53.050 0.041 0.000 0.942 214 N CB 0.382 38.928 38.487 0.099 0.000 1.199 214 N HN 0.663 nan 8.380 nan 0.000 0.532 215 E N -1.183 119.015 120.200 -0.004 0.000 2.187 215 E HA -0.258 4.089 4.350 -0.005 0.000 0.199 215 E C 0.086 176.700 176.600 0.023 0.000 1.004 215 E CA 1.607 58.008 56.400 0.001 0.000 0.813 215 E CB -0.077 29.629 29.700 0.010 0.000 0.736 215 E HN 0.546 nan 8.360 nan 0.000 0.468 216 D N -0.847 119.594 120.400 0.067 0.000 2.339 216 D HA 0.004 4.641 4.640 -0.005 0.000 0.217 216 D C 0.327 176.614 176.300 -0.022 0.000 1.050 216 D CA 0.204 54.250 54.000 0.076 0.000 0.856 216 D CB 0.585 41.518 40.800 0.222 0.000 0.922 216 D HN 0.165 nan 8.370 nan 0.000 0.518 217 M N 0.342 119.934 119.600 -0.013 0.000 2.921 217 M HA -0.191 4.286 4.480 -0.005 0.000 0.206 217 M C -0.540 175.767 176.300 0.013 0.000 0.574 217 M CA 0.725 55.991 55.300 -0.056 0.000 0.746 217 M CB -2.448 30.069 32.600 -0.137 0.000 2.693 217 M HN 0.193 nan 8.290 nan 0.000 0.439 218 H N 0.650 119.850 119.070 0.216 0.000 2.482 218 H HA 0.622 5.174 4.556 -0.005 0.000 0.344 218 H C 0.762 176.219 175.328 0.215 0.000 1.151 218 H CA -0.453 55.765 56.048 0.284 0.000 1.300 218 H CB 1.159 31.138 29.762 0.361 0.000 1.494 218 H HN 0.560 nan 8.280 nan 0.000 0.542 219 I N -0.041 120.665 120.570 0.227 0.000 2.754 219 I HA 0.147 4.314 4.170 -0.005 0.000 0.285 219 I C -0.473 175.727 176.117 0.139 0.000 1.166 219 I CA -0.063 61.286 61.300 0.082 0.000 1.417 219 I CB 0.517 38.449 38.000 -0.114 0.000 1.382 219 I HN 0.358 nan 8.210 nan 0.000 0.588 220 Q N 6.587 126.444 119.800 0.095 0.000 2.337 220 Q HA 0.509 4.846 4.340 -0.005 0.000 0.260 220 Q C -1.071 174.980 176.000 0.086 0.000 0.982 220 Q CA -0.531 55.342 55.803 0.115 0.000 0.734 220 Q CB 2.489 31.319 28.738 0.153 0.000 1.272 220 Q HN 0.689 nan 8.270 nan 0.000 0.461 221 I N 1.429 122.023 120.570 0.041 0.000 2.519 221 I HA 0.288 4.455 4.170 -0.005 0.000 0.287 221 I C 0.669 176.988 176.117 0.336 0.000 1.047 221 I CA 0.283 61.642 61.300 0.099 0.000 1.381 221 I CB 1.440 39.450 38.000 0.016 0.000 1.417 221 I HN 0.487 nan 8.210 nan 0.000 0.540 222 T N 2.383 117.063 114.554 0.209 0.000 2.716 222 T HA 0.330 4.677 4.350 -0.005 0.000 0.286 222 T C -1.121 173.574 174.700 -0.009 0.000 1.052 222 T CA -0.318 61.917 62.100 0.226 0.000 1.024 222 T CB 1.306 70.297 68.868 0.205 0.000 1.349 222 T HN 0.729 nan 8.240 nan 0.000 0.525 223 D N -0.006 120.405 120.400 0.018 0.000 3.585 223 D HA -0.131 4.506 4.640 -0.005 0.000 0.251 223 D C -0.519 175.549 176.300 -0.387 0.000 1.065 223 D CA 0.406 54.370 54.000 -0.060 0.000 1.048 223 D CB -1.536 39.274 40.800 0.016 0.000 0.952 223 D HN 0.424 nan 8.370 nan 0.000 0.421 224 F N -0.007 119.945 119.950 0.003 0.000 2.664 224 F HA 0.368 4.892 4.527 -0.005 0.000 0.303 224 F C 2.331 178.115 175.800 -0.027 0.000 1.092 224 F CA 0.246 58.195 58.000 -0.085 0.000 1.305 224 F CB 0.501 39.480 39.000 -0.035 0.000 1.054 224 F HN 0.343 nan 8.300 nan 0.000 0.565 225 G N 0.214 109.102 108.800 0.148 0.000 2.440 225 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.218 225 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.218 225 G C 1.617 176.647 174.900 0.217 0.000 1.154 225 G CA 1.679 46.896 45.100 0.194 0.000 0.767 225 G HN 0.373 nan 8.290 nan 0.000 0.552 226 T N -1.325 113.309 114.554 0.133 0.000 3.163 226 T HA 0.653 5.000 4.350 -0.005 0.000 0.252 226 T C 1.030 175.751 174.700 0.035 0.000 1.056 226 T CA 0.350 62.541 62.100 0.151 0.000 0.947 226 T CB 0.311 69.269 68.868 0.150 0.000 1.016 226 T HN 0.412 nan 8.240 nan 0.000 0.554 227 A N 1.308 124.126 122.820 -0.002 0.000 2.386 227 A HA 0.604 4.921 4.320 -0.005 0.000 0.246 227 A C 0.233 177.823 177.584 0.009 0.000 1.089 227 A CA -0.473 51.578 52.037 0.023 0.000 0.790 227 A CB 0.281 19.382 19.000 0.168 0.000 1.042 227 A HN 0.442 nan 8.150 nan 0.000 0.497 228 K N 0.403 120.818 120.400 0.024 0.000 2.426 228 K HA 0.540 4.857 4.320 -0.005 0.000 0.254 228 K C -1.621 174.973 176.600 -0.011 0.000 0.936 228 K CA -0.337 55.942 56.287 -0.014 0.000 0.801 228 K CB 1.747 34.240 32.500 -0.011 0.000 1.139 228 K HN 0.374 nan 8.250 nan 0.000 0.424 229 V N 6.182 126.073 119.914 -0.038 0.000 2.364 229 V HA 0.311 4.428 4.120 -0.005 0.000 0.272 229 V C -0.058 176.010 176.094 -0.044 0.000 1.036 229 V CA -0.805 61.469 62.300 -0.044 0.000 0.880 229 V CB 0.792 32.579 31.823 -0.060 0.000 0.991 229 V HN 0.691 nan 8.190 nan 0.000 0.460 230 L N 5.353 126.553 121.223 -0.039 0.000 2.410 230 L HA 0.293 4.630 4.340 -0.005 0.000 0.273 230 L C 0.968 177.813 176.870 -0.041 0.000 1.152 230 L CA 0.365 55.182 54.840 -0.039 0.000 0.855 230 L CB 0.905 42.941 42.059 -0.038 0.000 1.129 230 L HN 0.841 nan 8.230 nan 0.000 0.463 243 V N 5.883 125.825 119.914 0.047 0.000 2.435 243 V HA 0.798 4.915 4.120 -0.005 0.000 0.290 243 V C 0.689 176.834 176.094 0.084 0.000 1.030 243 V CA 0.093 62.412 62.300 0.032 0.000 0.881 243 V CB 1.094 32.909 31.823 -0.014 0.000 0.983 243 V HN 1.012 nan 8.190 nan 0.000 0.445 244 G N 2.680 111.544 108.800 0.106 0.000 2.531 244 G HA2 0.337 4.293 3.960 -0.005 0.000 0.253 244 G HA3 0.337 4.293 3.960 -0.005 0.000 0.253 244 G C 0.074 175.086 174.900 0.186 0.000 1.439 244 G CA -0.408 44.779 45.100 0.145 0.000 1.056 244 G HN 0.610 nan 8.290 nan 0.000 0.555 245 T N 0.964 115.645 114.554 0.211 0.000 2.871 245 T HA 0.298 4.644 4.350 -0.005 0.000 0.296 245 T C 1.719 176.592 174.700 0.287 0.000 0.998 245 T CA 0.396 62.645 62.100 0.249 0.000 1.162 245 T CB 1.111 70.155 68.868 0.293 0.000 0.947 245 T HN 0.730 nan 8.240 nan 0.000 0.536 246 A N 3.847 126.790 122.820 0.206 0.000 1.903 246 A HA -0.237 4.079 4.320 -0.005 0.000 0.219 246 A C 2.221 179.881 177.584 0.126 0.000 1.191 246 A CA 1.683 53.832 52.037 0.187 0.000 0.638 246 A CB -0.624 18.292 19.000 -0.139 0.000 0.823 246 A HN 0.895 nan 8.150 nan 0.000 0.451 247 Q N -2.308 117.474 119.800 -0.031 0.000 2.364 247 Q HA -0.159 4.178 4.340 -0.005 0.000 0.209 247 Q C 0.740 176.543 176.000 -0.328 0.000 0.977 247 Q CA 1.413 57.062 55.803 -0.257 0.000 0.885 247 Q CB -0.136 28.289 28.738 -0.522 0.000 0.941 247 Q HN 0.934 nan 8.270 nan 0.000 0.464 248 Y N -1.555 118.876 120.300 0.218 0.000 2.500 248 Y HA 0.184 4.731 4.550 -0.005 0.000 0.246 248 Y C 0.375 176.455 175.900 0.301 0.000 1.146 248 Y CA -0.547 57.714 58.100 0.270 0.000 1.230 248 Y CB 0.794 39.362 38.460 0.179 0.000 1.214 248 Y HN -0.227 nan 8.280 nan 0.000 0.526 249 V N 2.156 122.235 119.914 0.274 0.000 2.655 249 V HA 0.070 4.186 4.120 -0.005 0.000 0.300 249 V C 0.604 176.529 176.094 -0.281 0.000 1.044 249 V CA -0.442 61.889 62.300 0.051 0.000 1.095 249 V CB 0.776 32.618 31.823 0.032 0.000 0.952 249 V HN 0.392 nan 8.190 nan 0.000 0.485 250 S N 5.125 120.484 115.700 -0.568 0.000 2.616 250 S HA 0.441 4.908 4.470 -0.005 0.000 0.277 250 S C -1.864 172.179 174.600 -0.929 0.000 1.234 250 S CA -1.437 55.976 58.200 -1.312 0.000 1.028 250 S CB 1.585 64.301 63.200 -0.808 0.000 0.988 250 S HN 0.502 nan 8.310 nan 0.000 0.522 251 P HA -0.183 nan 4.420 nan 0.000 0.215 251 P C 1.610 178.653 177.300 -0.429 0.000 1.153 251 P CA 1.352 64.063 63.100 -0.649 0.000 0.853 251 P CB -0.065 31.294 31.700 -0.568 0.000 0.788 252 E N 0.063 120.039 120.200 -0.374 0.000 2.204 252 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 252 E C 1.949 178.415 176.600 -0.224 0.000 0.989 252 E CA 0.985 57.240 56.400 -0.242 0.000 0.824 252 E CB -1.295 28.298 29.700 -0.179 0.000 0.756 252 E HN 0.236 nan 8.360 nan 0.000 0.477 253 L N 0.558 121.621 121.223 -0.265 0.000 2.093 253 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 253 L C 2.609 179.313 176.870 -0.277 0.000 1.085 253 L CA 1.043 55.741 54.840 -0.236 0.000 0.755 253 L CB -0.185 41.736 42.059 -0.229 0.000 0.904 253 L HN 0.096 nan 8.230 nan 0.000 0.435 254 L N -1.644 119.366 121.223 -0.354 0.000 2.395 254 L HA -0.074 4.263 4.340 -0.005 0.000 0.218 254 L C 2.217 178.936 176.870 -0.251 0.000 1.130 254 L CA 1.290 55.903 54.840 -0.378 0.000 0.826 254 L CB -0.691 41.089 42.059 -0.466 0.000 0.941 254 L HN 0.465 nan 8.230 nan 0.000 0.451 255 T N -4.662 109.765 114.554 -0.212 0.000 3.151 255 T HA 0.049 4.395 4.350 -0.005 0.000 0.239 255 T C 1.461 176.089 174.700 -0.119 0.000 0.979 255 T CA -0.079 61.930 62.100 -0.152 0.000 1.194 255 T CB -0.001 68.780 68.868 -0.145 0.000 0.982 255 T HN 0.085 nan 8.240 nan 0.000 0.428 256 E N 0.914 121.042 120.200 -0.120 0.000 2.474 256 E HA 0.311 4.658 4.350 -0.005 0.000 0.195 256 E C 0.194 176.744 176.600 -0.085 0.000 1.039 256 E CA -0.277 56.069 56.400 -0.091 0.000 0.881 256 E CB 0.087 29.737 29.700 -0.083 0.000 0.970 256 E HN 0.453 nan 8.360 nan 0.000 0.486 257 K N 1.113 121.452 120.400 -0.100 0.000 3.012 257 K HA -0.199 4.118 4.320 -0.005 0.000 0.259 257 K C -1.052 175.504 176.600 -0.073 0.000 0.989 257 K CA 0.690 56.925 56.287 -0.086 0.000 0.728 257 K CB -1.366 31.095 32.500 -0.065 0.000 1.260 257 K HN 0.250 nan 8.250 nan 0.000 0.480 258 S N -1.014 114.636 115.700 -0.083 0.000 2.503 258 S HA 0.843 5.310 4.470 -0.005 0.000 0.301 258 S C -0.473 174.085 174.600 -0.069 0.000 1.087 258 S CA -0.460 57.700 58.200 -0.067 0.000 1.042 258 S CB 2.412 65.575 63.200 -0.061 0.000 1.043 258 S HN 0.410 nan 8.310 nan 0.000 0.489 259 A N 1.210 124.001 122.820 -0.049 0.000 2.414 259 A HA 0.931 5.248 4.320 -0.005 0.000 0.306 259 A C -0.093 177.474 177.584 -0.029 0.000 1.054 259 A CA -0.649 51.367 52.037 -0.034 0.000 0.724 259 A CB 0.532 19.523 19.000 -0.016 0.000 1.267 259 A HN 2.016 nan 8.150 nan 0.000 0.418 260 C N -0.102 119.184 119.300 -0.023 0.000 3.272 260 C HA 0.551 5.008 4.460 -0.005 0.000 0.363 260 C C 1.117 176.072 174.990 -0.058 0.000 1.514 260 C CA -0.773 58.219 59.018 -0.044 0.000 1.185 260 C CB 0.692 28.404 27.740 -0.046 0.000 1.716 260 C HN 0.942 nan 8.230 nan 0.000 0.440 261 K N 0.912 121.217 120.400 -0.158 0.000 2.147 261 K HA -0.077 4.240 4.320 -0.005 0.000 0.205 261 K C 2.012 178.577 176.600 -0.058 0.000 1.049 261 K CA 1.937 58.006 56.287 -0.362 0.000 0.936 261 K CB -0.270 31.881 32.500 -0.580 0.000 0.722 261 K HN 0.591 nan 8.250 nan 0.000 0.446 262 S N 0.733 116.436 115.700 0.004 0.000 2.447 262 S HA -0.072 4.395 4.470 -0.005 0.000 0.233 262 S C 1.912 176.607 174.600 0.158 0.000 1.006 262 S CA 0.890 59.145 58.200 0.092 0.000 0.957 262 S CB -0.078 63.160 63.200 0.064 0.000 0.773 262 S HN 0.233 nan 8.310 nan 0.000 0.507 263 S N 1.948 117.714 115.700 0.111 0.000 2.359 263 S HA -0.143 4.324 4.470 -0.005 0.000 0.224 263 S C 1.501 176.247 174.600 0.245 0.000 1.035 263 S CA 1.331 59.611 58.200 0.134 0.000 1.018 263 S CB -0.437 62.805 63.200 0.070 0.000 0.876 263 S HN 0.498 nan 8.310 nan 0.000 0.448 264 D N 1.287 121.847 120.400 0.267 0.000 2.178 264 D HA -0.002 4.635 4.640 -0.005 0.000 0.202 264 D C 1.812 178.295 176.300 0.304 0.000 0.974 264 D CA 0.658 54.850 54.000 0.320 0.000 0.841 264 D CB -0.293 40.788 40.800 0.467 0.000 0.953 264 D HN 0.326 nan 8.370 nan 0.000 0.478 265 L N -0.209 121.200 121.223 0.310 0.000 2.156 265 L HA -0.067 4.269 4.340 -0.005 0.000 0.208 265 L C 2.455 179.461 176.870 0.227 0.000 1.095 265 L CA 0.479 55.465 54.840 0.244 0.000 0.770 265 L CB -0.177 41.996 42.059 0.190 0.000 0.914 265 L HN 0.215 nan 8.230 nan 0.000 0.439 266 W N 1.493 122.851 121.300 0.097 0.000 2.354 266 W HA -0.248 4.409 4.660 -0.004 0.000 0.315 266 W C 2.453 179.042 176.519 0.116 0.000 1.206 266 W CA 1.967 59.362 57.345 0.083 0.000 1.290 266 W CB -0.234 29.257 29.460 0.052 0.000 1.152 266 W HN 0.167 nan 8.180 nan 0.000 0.489 267 A N 1.195 124.250 122.820 0.392 0.000 1.917 267 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 267 A C 2.044 179.719 177.584 0.153 0.000 1.182 267 A CA 2.135 54.356 52.037 0.306 0.000 0.633 267 A CB -1.357 17.790 19.000 0.245 0.000 0.819 267 A HN 0.404 nan 8.150 nan 0.000 0.448 268 L N 0.116 121.415 121.223 0.128 0.000 2.013 268 L HA -0.131 4.206 4.340 -0.005 0.000 0.212 268 L C 2.388 179.292 176.870 0.058 0.000 1.073 268 L CA 2.604 57.502 54.840 0.098 0.000 0.753 268 L CB -0.985 41.155 42.059 0.135 0.000 0.890 268 L HN 0.308 nan 8.230 nan 0.000 0.432 269 G N -1.516 107.270 108.800 -0.023 0.000 2.422 269 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.218 269 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.218 269 G C 1.559 176.386 174.900 -0.123 0.000 1.146 269 G CA 0.941 45.979 45.100 -0.103 0.000 0.769 269 G HN 0.563 nan 8.290 nan 0.000 0.547 270 C N 0.406 119.605 119.300 -0.169 0.000 2.429 270 C HA 0.021 4.478 4.460 -0.005 0.000 0.277 270 C C 2.843 177.911 174.990 0.129 0.000 1.262 270 C CA 0.547 59.517 59.018 -0.081 0.000 1.733 270 C CB -1.003 26.780 27.740 0.073 0.000 2.010 270 C HN 0.485 nan 8.230 nan 0.000 0.483 271 I N 0.883 121.553 120.570 0.166 0.000 2.179 271 I HA -0.215 3.952 4.170 -0.005 0.000 0.242 271 I C 2.294 178.462 176.117 0.084 0.000 1.088 271 I CA 1.749 63.121 61.300 0.121 0.000 1.357 271 I CB -0.454 37.570 38.000 0.039 0.000 1.051 271 I HN 0.286 nan 8.210 nan 0.000 0.409 272 I N -0.249 120.382 120.570 0.101 0.000 2.163 272 I HA -0.364 3.803 4.170 -0.005 0.000 0.243 272 I C 2.659 178.872 176.117 0.159 0.000 1.085 272 I CA 1.783 63.149 61.300 0.110 0.000 1.347 272 I CB -0.603 37.463 38.000 0.111 0.000 1.044 272 I HN 0.200 nan 8.210 nan 0.000 0.408 273 Y N 1.482 121.847 120.300 0.107 0.000 2.128 273 Y HA -0.370 4.177 4.550 -0.005 0.000 0.284 273 Y C 2.781 178.734 175.900 0.087 0.000 1.154 273 Y CA 2.239 60.472 58.100 0.221 0.000 1.149 273 Y CB -0.463 37.990 38.460 -0.010 0.000 0.976 273 Y HN 0.182 nan 8.280 nan 0.000 0.505 274 Q N -0.037 119.922 119.800 0.265 0.000 2.135 274 Q HA -0.204 4.133 4.340 -0.005 0.000 0.204 274 Q C 2.169 178.124 176.000 -0.074 0.000 0.981 274 Q CA 2.086 57.962 55.803 0.123 0.000 0.856 274 Q CB -0.272 28.550 28.738 0.140 0.000 0.902 274 Q HN 0.648 nan 8.270 nan 0.000 0.425 275 L N -0.444 120.684 121.223 -0.157 0.000 2.017 275 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 275 L C 2.370 179.098 176.870 -0.237 0.000 1.073 275 L CA 0.913 55.536 54.840 -0.362 0.000 0.745 275 L CB -0.406 41.423 42.059 -0.383 0.000 0.894 275 L HN 0.141 nan 8.230 nan 0.000 0.432 276 V N -0.313 119.436 119.914 -0.276 0.000 2.407 276 V HA -0.122 3.995 4.120 -0.005 0.000 0.245 276 V C 2.521 178.296 176.094 -0.531 0.000 1.041 276 V CA 1.678 63.672 62.300 -0.511 0.000 1.040 276 V CB -0.612 30.481 31.823 -1.217 0.000 0.671 276 V HN 0.438 nan 8.190 nan 0.000 0.455 277 A N -0.967 121.581 122.820 -0.454 0.000 2.081 277 A HA 0.391 4.708 4.320 -0.005 0.000 0.214 277 A C 2.115 179.612 177.584 -0.145 0.000 1.158 277 A CA 1.370 53.209 52.037 -0.330 0.000 0.724 277 A CB -0.179 18.523 19.000 -0.498 0.000 0.826 277 A HN 1.103 nan 8.150 nan 0.000 0.463 278 G N -1.986 106.755 108.800 -0.099 0.000 2.217 278 G HA2 -0.187 3.769 3.960 -0.005 0.000 0.246 278 G HA3 -0.187 3.769 3.960 -0.005 0.000 0.246 278 G C 0.053 174.959 174.900 0.011 0.000 0.990 278 G CA 0.371 45.454 45.100 -0.029 0.000 0.627 278 G HN 0.590 nan 8.290 nan 0.000 0.522 279 L N 0.899 122.151 121.223 0.047 0.000 2.415 279 L HA 0.552 4.889 4.340 -0.005 0.000 0.256 279 L C -2.323 174.641 176.870 0.158 0.000 1.010 279 L CA -2.551 52.338 54.840 0.082 0.000 0.826 279 L CB 2.728 44.829 42.059 0.070 0.000 1.405 279 L HN -0.124 nan 8.230 nan 0.000 0.410 280 P HA 0.135 nan 4.420 nan 0.000 0.272 280 P C -2.380 174.765 177.300 -0.259 0.000 1.230 280 P CA -1.250 61.818 63.100 -0.052 0.000 0.788 280 P CB 0.260 31.837 31.700 -0.204 0.000 0.949 281 P HA -0.027 nan 4.420 nan 0.000 0.217 281 P C -0.021 176.664 177.300 -1.025 0.000 1.151 281 P CA 1.297 63.554 63.100 -1.406 0.000 0.828 281 P CB -0.005 30.321 31.700 -2.291 0.000 0.788 282 F N 1.158 120.899 119.950 -0.348 0.000 2.334 282 F HA 0.420 4.944 4.527 -0.005 0.000 0.367 282 F C 1.016 176.714 175.800 -0.169 0.000 1.115 282 F CA -0.637 57.245 58.000 -0.197 0.000 1.116 282 F CB 0.778 39.699 39.000 -0.132 0.000 1.230 282 F HN -0.364 nan 8.300 nan 0.000 0.484 283 R N 2.416 122.909 120.500 -0.011 0.000 2.621 283 R HA 0.939 5.276 4.340 -0.005 0.000 0.292 283 R C -0.862 175.429 176.300 -0.016 0.000 0.969 283 R CA -1.057 55.024 56.100 -0.032 0.000 0.887 283 R CB 2.331 32.604 30.300 -0.044 0.000 1.180 283 R HN 0.732 nan 8.270 nan 0.000 0.450 284 A N 0.573 123.375 122.820 -0.030 0.000 2.557 284 A HA 0.573 4.890 4.320 -0.005 0.000 0.292 284 A C 0.668 178.234 177.584 -0.029 0.000 1.139 284 A CA -0.268 51.754 52.037 -0.024 0.000 0.665 284 A CB 0.768 19.752 19.000 -0.026 0.000 1.285 284 A HN 0.707 nan 8.150 nan 0.000 0.433 285 G N -0.343 108.447 108.800 -0.017 0.000 2.470 285 G HA2 0.178 4.135 3.960 -0.005 0.000 0.220 285 G HA3 0.178 4.135 3.960 -0.005 0.000 0.220 285 G C 0.375 175.260 174.900 -0.025 0.000 1.121 285 G CA 1.568 46.659 45.100 -0.015 0.000 0.766 285 G HN 1.453 nan 8.290 nan 0.000 0.553 286 N N -2.873 115.803 118.700 -0.039 0.000 3.020 286 N HA 0.206 4.943 4.740 -0.005 0.000 0.248 286 N C 0.314 175.742 175.510 -0.138 0.000 1.480 286 N CA -0.600 52.414 53.050 -0.059 0.000 0.874 286 N CB 0.613 39.091 38.487 -0.015 0.000 1.433 286 N HN -0.074 nan 8.380 nan 0.000 0.530 287 E N -0.949 119.124 120.200 -0.211 0.000 2.051 287 E HA -0.236 4.111 4.350 -0.005 0.000 0.192 287 E C 0.889 177.130 176.600 -0.599 0.000 0.991 287 E CA 1.342 57.422 56.400 -0.534 0.000 0.799 287 E CB -0.337 29.032 29.700 -0.551 0.000 0.748 287 E HN 0.554 nan 8.360 nan 0.000 0.449 288 Y N 1.552 121.684 120.300 -0.281 0.000 2.151 288 Y HA -0.254 4.293 4.550 -0.005 0.000 0.284 288 Y C 1.949 177.814 175.900 -0.059 0.000 1.166 288 Y CA 1.548 59.605 58.100 -0.072 0.000 1.163 288 Y CB -0.198 38.260 38.460 -0.004 0.000 0.974 288 Y HN -0.038 nan 8.280 nan 0.000 0.511 289 L N -0.638 120.533 121.223 -0.087 0.000 2.156 289 L HA -0.176 4.160 4.340 -0.005 0.000 0.208 289 L C 2.342 179.127 176.870 -0.142 0.000 1.095 289 L CA 0.990 55.766 54.840 -0.107 0.000 0.770 289 L CB -0.398 41.667 42.059 0.010 0.000 0.914 289 L HN 0.304 nan 8.230 nan 0.000 0.439 290 I N -1.060 119.396 120.570 -0.189 0.000 2.193 290 I HA -0.267 3.899 4.170 -0.005 0.000 0.240 290 I C 2.367 178.430 176.117 -0.090 0.000 1.084 290 I CA 1.115 62.325 61.300 -0.150 0.000 1.365 290 I CB -0.304 37.545 38.000 -0.251 0.000 1.064 290 I HN 0.062 nan 8.210 nan 0.000 0.410 291 F N 1.125 120.964 119.950 -0.185 0.000 2.120 291 F HA -0.305 4.219 4.527 -0.005 0.000 0.300 291 F C 2.706 178.331 175.800 -0.291 0.000 1.095 291 F CA 1.604 59.457 58.000 -0.244 0.000 1.249 291 F CB -1.276 37.589 39.000 -0.225 0.000 0.995 291 F HN 0.210 nan 8.300 nan 0.000 0.480 292 Q N 0.495 120.204 119.800 -0.152 0.000 2.079 292 Q HA -0.188 4.149 4.340 -0.005 0.000 0.200 292 Q C 2.084 178.021 176.000 -0.104 0.000 0.974 292 Q CA 1.614 57.290 55.803 -0.212 0.000 0.840 292 Q CB -0.014 28.501 28.738 -0.371 0.000 0.898 292 Q HN 0.366 nan 8.270 nan 0.000 0.430 293 K N 0.079 120.446 120.400 -0.054 0.000 2.097 293 K HA -0.092 4.225 4.320 -0.005 0.000 0.205 293 K C 2.077 178.663 176.600 -0.024 0.000 1.050 293 K CA 1.154 57.468 56.287 0.045 0.000 0.938 293 K CB -0.069 32.533 32.500 0.171 0.000 0.718 293 K HN 0.281 nan 8.250 nan 0.000 0.442 294 I N 1.736 122.145 120.570 -0.268 0.000 2.163 294 I HA -0.282 3.885 4.170 -0.005 0.000 0.243 294 I C 2.366 178.285 176.117 -0.329 0.000 1.085 294 I CA 1.375 62.291 61.300 -0.640 0.000 1.347 294 I CB -0.382 37.285 38.000 -0.556 0.000 1.044 294 I HN 0.179 nan 8.210 nan 0.000 0.408 295 I N -1.671 118.765 120.570 -0.223 0.000 2.830 295 I HA -0.132 4.035 4.170 -0.005 0.000 0.263 295 I C 1.833 177.906 176.117 -0.073 0.000 1.230 295 I CA 1.329 62.526 61.300 -0.173 0.000 1.480 295 I CB -0.368 37.532 38.000 -0.166 0.000 1.095 295 I HN 0.047 nan 8.210 nan 0.000 0.455 296 K N 0.769 121.154 120.400 -0.025 0.000 2.367 296 K HA 0.280 4.596 4.320 -0.005 0.000 0.194 296 K C 0.383 177.051 176.600 0.112 0.000 1.027 296 K CA -0.219 56.088 56.287 0.033 0.000 1.075 296 K CB 0.471 32.989 32.500 0.030 0.000 0.845 296 K HN 0.137 nan 8.250 nan 0.000 0.529 297 L N 2.123 123.459 121.223 0.189 0.000 3.597 297 L HA -0.204 4.132 4.340 -0.005 0.000 0.440 297 L C -0.543 176.595 176.870 0.447 0.000 1.277 297 L CA 0.841 55.931 54.840 0.416 0.000 0.852 297 L CB -1.203 41.062 42.059 0.344 0.000 1.708 297 L HN 0.249 nan 8.230 nan 0.000 0.885 298 E N 1.371 121.837 120.200 0.442 0.000 1.998 298 E HA 0.453 4.800 4.350 -0.005 0.000 0.257 298 E C -0.651 176.109 176.600 0.265 0.000 1.038 298 E CA -0.469 56.085 56.400 0.256 0.000 0.869 298 E CB 0.314 30.103 29.700 0.149 0.000 1.135 298 E HN 0.450 nan 8.360 nan 0.000 0.430 299 Y N 0.579 120.802 120.300 -0.129 0.000 2.638 299 Y HA 0.576 5.123 4.550 -0.005 0.000 0.335 299 Y C -1.713 173.972 175.900 -0.359 0.000 1.155 299 Y CA -1.486 56.362 58.100 -0.420 0.000 1.046 299 Y CB 0.943 38.797 38.460 -1.010 0.000 1.303 299 Y HN 0.208 nan 8.280 nan 0.000 0.460 300 D N 0.268 120.373 120.400 -0.492 0.000 2.579 300 D HA 0.518 5.155 4.640 -0.005 0.000 0.257 300 D C -1.753 174.339 176.300 -0.346 0.000 1.176 300 D CA -0.655 53.027 54.000 -0.529 0.000 0.914 300 D CB 1.667 42.325 40.800 -0.237 0.000 1.431 300 D HN 0.355 nan 8.370 nan 0.000 0.454 301 F N 0.426 120.289 119.950 -0.144 0.000 2.394 301 F HA 0.414 4.939 4.527 -0.005 0.000 0.340 301 F C -1.610 174.155 175.800 -0.058 0.000 1.105 301 F CA -1.634 56.291 58.000 -0.125 0.000 1.124 301 F CB 0.732 39.503 39.000 -0.381 0.000 1.145 301 F HN 0.087 nan 8.300 nan 0.000 0.505 302 P HA 0.013 nan 4.420 nan 0.000 0.272 302 P C 0.461 177.825 177.300 0.106 0.000 1.223 302 P CA -0.179 62.982 63.100 0.101 0.000 0.784 302 P CB 1.072 32.809 31.700 0.062 0.000 0.923 303 E N 1.246 121.476 120.200 0.050 0.000 2.150 303 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 303 E C 0.810 177.429 176.600 0.030 0.000 0.985 303 E CA 1.154 57.575 56.400 0.035 0.000 0.814 303 E CB 0.237 29.947 29.700 0.017 0.000 0.752 303 E HN 0.329 nan 8.360 nan 0.000 0.466 304 K N 0.062 120.466 120.400 0.008 0.000 2.372 304 K HA 0.042 4.359 4.320 -0.005 0.000 0.200 304 K C 0.167 176.701 176.600 -0.110 0.000 1.022 304 K CA -0.481 55.790 56.287 -0.026 0.000 1.125 304 K CB -0.215 32.263 32.500 -0.037 0.000 0.855 304 K HN -0.010 nan 8.250 nan 0.000 0.524 305 F N 2.270 122.064 119.950 -0.261 0.000 2.579 305 F HA -0.155 4.369 4.527 -0.005 0.000 0.397 305 F C 0.078 175.698 175.800 -0.302 0.000 1.027 305 F CA -0.288 57.479 58.000 -0.390 0.000 1.217 305 F CB -0.056 38.820 39.000 -0.207 0.000 0.986 305 F HN -0.062 nan 8.300 nan 0.000 0.551 306 F N 7.881 127.805 119.950 -0.043 0.000 2.580 306 F HA 0.023 4.547 4.527 -0.004 0.000 0.398 306 F C -1.197 174.671 175.800 0.114 0.000 1.023 306 F CA -1.737 56.283 58.000 0.033 0.000 1.188 306 F CB -0.649 38.356 39.000 0.009 0.000 1.005 306 F HN 0.415 nan 8.300 nan 0.000 0.546 307 P HA -0.188 nan 4.420 nan 0.000 0.216 307 P C 1.229 178.585 177.300 0.093 0.000 1.150 307 P CA 1.884 65.047 63.100 0.105 0.000 0.837 307 P CB 0.164 31.914 31.700 0.082 0.000 0.786 308 K N -0.868 119.639 120.400 0.179 0.000 2.167 308 K HA 0.061 4.378 4.320 -0.005 0.000 0.203 308 K C 2.124 178.754 176.600 0.050 0.000 1.052 308 K CA 1.060 57.475 56.287 0.214 0.000 0.956 308 K CB -0.438 32.264 32.500 0.338 0.000 0.735 308 K HN 0.025 nan 8.250 nan 0.000 0.451 309 A N 1.822 124.532 122.820 -0.183 0.000 1.898 309 A HA -0.185 4.132 4.320 -0.005 0.000 0.216 309 A C 2.108 179.665 177.584 -0.044 0.000 1.181 309 A CA 1.401 53.124 52.037 -0.522 0.000 0.620 309 A CB -0.445 18.272 19.000 -0.472 0.000 0.819 309 A HN 0.230 nan 8.150 nan 0.000 0.442 310 R N -0.124 120.390 120.500 0.023 0.000 2.091 310 R HA -0.226 4.110 4.340 -0.005 0.000 0.238 310 R C 1.893 177.957 176.300 -0.394 0.000 1.136 310 R CA 2.173 57.936 56.100 -0.561 0.000 0.959 310 R CB -0.521 29.201 30.300 -0.964 0.000 0.856 310 R HN 0.540 nan 8.270 nan 0.000 0.437 311 D N -0.053 120.235 120.400 -0.187 0.000 2.104 311 D HA -0.210 4.427 4.640 -0.005 0.000 0.194 311 D C 1.939 178.216 176.300 -0.039 0.000 0.994 311 D CA 1.299 55.270 54.000 -0.047 0.000 0.830 311 D CB -0.052 40.812 40.800 0.106 0.000 0.959 311 D HN 0.242 nan 8.370 nan 0.000 0.452 312 L N -0.081 121.021 121.223 -0.202 0.000 2.017 312 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 312 L C 2.279 179.050 176.870 -0.166 0.000 1.073 312 L CA 1.353 55.921 54.840 -0.453 0.000 0.745 312 L CB -0.602 41.010 42.059 -0.746 0.000 0.894 312 L HN 0.038 nan 8.230 nan 0.000 0.432 313 V N -0.037 119.836 119.914 -0.067 0.000 2.332 313 V HA -0.325 3.792 4.120 -0.005 0.000 0.248 313 V C 2.493 178.648 176.094 0.100 0.000 1.055 313 V CA 2.203 64.540 62.300 0.062 0.000 1.038 313 V CB -0.756 31.231 31.823 0.273 0.000 0.651 313 V HN 0.533 nan 8.190 nan 0.000 0.450 314 E N -0.357 119.925 120.200 0.136 0.000 2.268 314 E HA -0.184 4.162 4.350 -0.005 0.000 0.195 314 E C 2.025 178.681 176.600 0.094 0.000 0.995 314 E CA 0.790 57.289 56.400 0.165 0.000 0.836 314 E CB -0.075 29.687 29.700 0.103 0.000 0.763 314 E HN 0.586 nan 8.360 nan 0.000 0.491 315 K N -0.098 120.331 120.400 0.048 0.000 2.426 315 K HA 0.089 4.406 4.320 -0.005 0.000 0.193 315 K C 1.586 178.212 176.600 0.043 0.000 1.028 315 K CA 0.189 56.507 56.287 0.052 0.000 1.047 315 K CB 0.458 32.990 32.500 0.053 0.000 0.821 315 K HN 0.083 nan 8.250 nan 0.000 0.513 316 L N 0.104 121.334 121.223 0.012 0.000 2.362 316 L HA 0.122 4.459 4.340 -0.005 0.000 0.204 316 L C 0.761 177.605 176.870 -0.044 0.000 1.060 316 L CA 0.120 54.962 54.840 0.003 0.000 0.827 316 L CB 0.215 42.260 42.059 -0.024 0.000 1.027 316 L HN 0.037 nan 8.230 nan 0.000 0.474 317 L N 2.256 123.374 121.223 -0.175 0.000 2.391 317 L HA 0.180 4.517 4.340 -0.005 0.000 0.249 317 L C -0.937 175.975 176.870 0.070 0.000 1.308 317 L CA -0.219 54.371 54.840 -0.416 0.000 1.209 317 L CB -0.289 41.389 42.059 -0.635 0.000 1.401 317 L HN -0.047 nan 8.230 nan 0.000 0.416 318 V N 2.007 122.097 119.914 0.293 0.000 2.540 318 V HA 0.209 4.326 4.120 -0.005 0.000 0.302 318 V C 1.079 177.401 176.094 0.380 0.000 1.035 318 V CA -0.575 61.904 62.300 0.298 0.000 0.873 318 V CB 2.496 34.427 31.823 0.179 0.000 0.992 318 V HN 0.514 nan 8.190 nan 0.000 0.428 319 L N 1.225 122.612 121.223 0.274 0.000 2.046 319 L HA -0.022 4.314 4.340 -0.005 0.000 0.208 319 L C 1.219 178.117 176.870 0.046 0.000 1.077 319 L CA 1.266 56.187 54.840 0.135 0.000 0.747 319 L CB -0.017 42.092 42.059 0.083 0.000 0.896 319 L HN 0.747 nan 8.230 nan 0.000 0.432 320 D N 0.497 120.935 120.400 0.063 0.000 2.346 320 D HA 0.104 4.741 4.640 -0.005 0.000 0.260 320 D C 0.876 177.206 176.300 0.050 0.000 1.252 320 D CA 0.289 54.310 54.000 0.034 0.000 0.895 320 D CB 1.654 42.474 40.800 0.033 0.000 1.097 320 D HN 0.146 nan 8.370 nan 0.000 0.489 321 A N 3.084 125.916 122.820 0.021 0.000 2.172 321 A HA -0.104 4.213 4.320 -0.005 0.000 0.216 321 A C 1.797 179.401 177.584 0.033 0.000 1.154 321 A CA 1.554 53.612 52.037 0.035 0.000 0.701 321 A CB -0.463 18.534 19.000 -0.005 0.000 0.789 321 A HN 0.639 nan 8.150 nan 0.000 0.465 322 T N -3.958 110.610 114.554 0.023 0.000 3.107 322 T HA 0.227 4.574 4.350 -0.005 0.000 0.249 322 T C 0.973 175.689 174.700 0.026 0.000 1.096 322 T CA 0.408 62.519 62.100 0.017 0.000 1.012 322 T CB -0.065 68.807 68.868 0.007 0.000 0.977 322 T HN 0.437 nan 8.240 nan 0.000 0.527 323 K N 0.584 121.010 120.400 0.042 0.000 2.478 323 K HA 0.287 4.604 4.320 -0.005 0.000 0.205 323 K C 0.152 176.788 176.600 0.061 0.000 1.033 323 K CA -0.356 55.959 56.287 0.048 0.000 1.091 323 K CB 0.764 33.295 32.500 0.052 0.000 0.844 323 K HN 0.215 nan 8.250 nan 0.000 0.507 324 R N 1.386 121.925 120.500 0.064 0.000 2.297 324 R HA 0.187 4.524 4.340 -0.005 0.000 0.308 324 R C -0.412 175.909 176.300 0.035 0.000 1.029 324 R CA -0.792 55.351 56.100 0.072 0.000 0.929 324 R CB 0.714 31.078 30.300 0.106 0.000 1.046 324 R HN -0.053 nan 8.270 nan 0.000 0.461 325 L N 2.582 123.825 121.223 0.033 0.000 2.559 325 L HA 0.076 4.412 4.340 -0.005 0.000 0.274 325 L C 1.192 178.027 176.870 -0.058 0.000 1.205 325 L CA 1.936 56.782 54.840 0.011 0.000 0.907 325 L CB 0.590 42.678 42.059 0.048 0.000 1.153 325 L HN 0.968 nan 8.230 nan 0.000 0.490 326 G N 1.982 110.694 108.800 -0.147 0.000 2.278 326 G HA2 -0.250 3.706 3.960 -0.005 0.000 0.210 326 G HA3 -0.250 3.706 3.960 -0.005 0.000 0.210 326 G C 0.439 175.138 174.900 -0.335 0.000 1.000 326 G CA -0.056 44.800 45.100 -0.406 0.000 0.635 326 G HN 1.100 nan 8.290 nan 0.000 0.495 327 C N 0.383 119.605 119.300 -0.128 0.000 2.563 327 C HA 0.792 5.249 4.460 -0.005 0.000 0.358 327 C C 1.772 176.741 174.990 -0.035 0.000 1.336 327 C CA 0.559 59.542 59.018 -0.059 0.000 2.454 327 C CB 1.052 28.782 27.740 -0.017 0.000 2.448 327 C HN 0.482 nan 8.230 nan 0.000 0.670 328 E N 0.202 120.394 120.200 -0.013 0.000 2.110 328 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 328 E C 1.926 178.526 176.600 -0.000 0.000 0.988 328 E CA 2.004 58.405 56.400 0.001 0.000 0.804 328 E CB -0.064 29.637 29.700 0.002 0.000 0.745 328 E HN 0.808 nan 8.360 nan 0.000 0.458 329 E N -0.394 119.805 120.200 -0.002 0.000 2.265 329 E HA -0.098 4.249 4.350 -0.005 0.000 0.196 329 E C 1.075 177.678 176.600 0.005 0.000 0.996 329 E CA 0.813 57.214 56.400 0.002 0.000 0.832 329 E CB 0.160 29.862 29.700 0.003 0.000 0.756 329 E HN 0.210 nan 8.360 nan 0.000 0.491 330 M N 0.169 119.769 119.600 0.001 0.000 2.404 330 M HA 0.117 4.594 4.480 -0.005 0.000 0.271 330 M C -0.364 175.935 176.300 -0.001 0.000 1.128 330 M CA 0.381 55.682 55.300 0.003 0.000 0.982 330 M CB 0.450 33.051 32.600 0.002 0.000 1.445 330 M HN -0.095 nan 8.290 nan 0.000 0.495 331 E N -0.217 119.983 120.200 0.000 0.000 3.303 331 E HA -0.133 4.214 4.350 -0.005 0.000 0.302 331 E C 0.745 177.350 176.600 0.008 0.000 0.902 331 E CA 0.879 57.283 56.400 0.008 0.000 1.042 331 E CB -2.353 27.354 29.700 0.012 0.000 1.528 331 E HN 0.716 nan 8.360 nan 0.000 0.424 332 G N -0.163 108.628 108.800 -0.015 0.000 2.512 332 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.240 332 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.240 332 G C 0.382 175.218 174.900 -0.106 0.000 1.246 332 G CA 0.143 45.239 45.100 -0.008 0.000 0.919 332 G HN 0.128 nan 8.290 nan 0.000 0.577 333 Y N 1.942 122.236 120.300 -0.010 0.000 2.519 333 Y HA 0.229 4.775 4.550 -0.006 0.000 0.287 333 Y C 2.910 178.740 175.900 -0.117 0.000 1.128 333 Y CA 1.748 59.812 58.100 -0.061 0.000 1.282 333 Y CB -0.170 38.235 38.460 -0.092 0.000 1.027 333 Y HN 0.694 nan 8.280 nan 0.000 0.551 334 G N 1.142 109.956 108.800 0.024 0.000 2.453 334 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.215 334 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.215 334 G C -0.558 174.331 174.900 -0.017 0.000 1.201 334 G CA 0.847 45.931 45.100 -0.026 0.000 0.784 334 G HN 0.258 nan 8.290 nan 0.000 0.545 335 P HA -0.070 nan 4.420 nan 0.000 0.216 335 P C 2.032 179.389 177.300 0.095 0.000 1.150 335 P CA 0.577 63.705 63.100 0.047 0.000 0.837 335 P CB -0.116 31.606 31.700 0.037 0.000 0.786 336 L N 0.434 121.685 121.223 0.047 0.000 1.994 336 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 336 L C 1.914 178.926 176.870 0.237 0.000 1.071 336 L CA 2.075 56.988 54.840 0.121 0.000 0.745 336 L CB -1.292 40.748 42.059 -0.033 0.000 0.892 336 L HN -0.191 nan 8.230 nan 0.000 0.431 337 K N -0.355 120.015 120.400 -0.051 0.000 2.209 337 K HA -0.033 4.284 4.320 -0.005 0.000 0.204 337 K C 1.844 178.565 176.600 0.200 0.000 1.048 337 K CA 1.076 57.183 56.287 -0.301 0.000 0.940 337 K CB -0.345 31.497 32.500 -1.096 0.000 0.729 337 K HN 0.503 nan 8.250 nan 0.000 0.451 338 A N 0.961 123.893 122.820 0.187 0.000 2.238 338 A HA -0.075 4.242 4.320 -0.005 0.000 0.208 338 A C 0.472 178.228 177.584 0.287 0.000 1.177 338 A CA 0.028 52.202 52.037 0.228 0.000 0.804 338 A CB -0.530 18.542 19.000 0.121 0.000 0.823 338 A HN 0.290 nan 8.150 nan 0.000 0.482 339 H N 0.663 119.934 119.070 0.336 0.000 3.001 339 H HA 0.025 4.577 4.556 -0.005 0.000 0.334 339 H C -1.694 173.772 175.328 0.229 0.000 1.034 339 H CA -0.801 55.405 56.048 0.263 0.000 1.420 339 H CB 0.930 30.852 29.762 0.267 0.000 1.405 339 H HN 0.017 nan 8.280 nan 0.000 0.593 340 P HA -0.200 nan 4.420 nan 0.000 0.218 340 P C 1.327 178.684 177.300 0.094 0.000 1.146 340 P CA 1.068 64.100 63.100 -0.113 0.000 0.820 340 P CB -0.190 31.381 31.700 -0.214 0.000 0.778 341 F N -0.932 119.075 119.950 0.095 0.000 2.269 341 F HA -0.096 4.428 4.527 -0.004 0.000 0.301 341 F C 1.290 177.004 175.800 -0.144 0.000 1.082 341 F CA 1.224 59.172 58.000 -0.088 0.000 1.360 341 F CB -0.460 38.370 39.000 -0.283 0.000 1.041 341 F HN -0.182 nan 8.300 nan 0.000 0.512 342 F N 0.105 120.183 119.950 0.213 0.000 2.660 342 F HA 0.178 4.702 4.527 -0.006 0.000 0.302 342 F C 1.943 177.781 175.800 0.063 0.000 1.103 342 F CA -0.346 57.713 58.000 0.099 0.000 1.340 342 F CB -1.194 38.094 39.000 0.480 0.000 1.048 342 F HN 0.033 nan 8.300 nan 0.000 0.551 343 E N 0.870 121.167 120.200 0.162 0.000 2.065 343 E HA -0.275 4.072 4.350 -0.005 0.000 0.201 343 E C 2.096 178.735 176.600 0.064 0.000 1.016 343 E CA 2.132 58.599 56.400 0.112 0.000 0.818 343 E CB -0.000 29.727 29.700 0.044 0.000 0.749 343 E HN 0.372 nan 8.360 nan 0.000 0.453 344 S N -0.385 115.309 115.700 -0.010 0.000 2.603 344 S HA 0.059 4.525 4.470 -0.005 0.000 0.220 344 S C 0.602 175.150 174.600 -0.087 0.000 0.967 344 S CA -0.293 57.880 58.200 -0.045 0.000 0.920 344 S CB 0.229 63.385 63.200 -0.074 0.000 0.773 344 S HN 0.015 nan 8.310 nan 0.000 0.529 345 V N 2.865 122.697 119.914 -0.138 0.000 2.555 345 V HA 0.222 4.339 4.120 -0.005 0.000 0.286 345 V C 0.343 176.238 176.094 -0.333 0.000 1.044 345 V CA -0.110 61.969 62.300 -0.368 0.000 1.026 345 V CB 0.998 32.339 31.823 -0.804 0.000 0.981 345 V HN 0.390 nan 8.190 nan 0.000 0.480 346 T N 5.314 119.706 114.554 -0.270 0.000 2.811 346 T HA 0.155 4.502 4.350 -0.005 0.000 0.309 346 T C 0.487 175.095 174.700 -0.153 0.000 1.005 346 T CA -0.097 61.928 62.100 -0.124 0.000 0.955 346 T CB 0.176 69.020 68.868 -0.040 0.000 0.970 346 T HN 0.728 nan 8.240 nan 0.000 0.496 347 W N 1.451 122.750 121.300 -0.002 0.000 2.595 347 W HA 0.028 4.685 4.660 -0.004 0.000 0.257 347 W C 1.766 178.292 176.519 0.012 0.000 1.267 347 W CA 0.153 57.491 57.345 -0.011 0.000 1.300 347 W CB 0.021 29.474 29.460 -0.012 0.000 1.120 347 W HN 0.632 nan 8.180 nan 0.000 0.618 348 E N -0.011 120.311 120.200 0.203 0.000 2.216 348 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 348 E C 0.982 177.632 176.600 0.083 0.000 0.988 348 E CA 1.001 57.483 56.400 0.137 0.000 0.834 348 E CB -0.276 29.485 29.700 0.100 0.000 0.772 348 E HN 0.211 nan 8.360 nan 0.000 0.479 349 N N -0.250 118.484 118.700 0.056 0.000 2.598 349 N HA 0.074 4.811 4.740 -0.005 0.000 0.295 349 N C 0.382 175.902 175.510 0.015 0.000 1.729 349 N CA -0.070 52.989 53.050 0.014 0.000 0.877 349 N CB -0.554 37.917 38.487 -0.027 0.000 1.405 349 N HN 0.043 nan 8.380 nan 0.000 0.491 350 L N 0.325 121.593 121.223 0.076 0.000 2.129 350 L HA -0.210 4.126 4.340 -0.005 0.000 0.212 350 L C 2.230 179.236 176.870 0.226 0.000 1.087 350 L CA 1.960 56.873 54.840 0.122 0.000 0.757 350 L CB -0.459 41.666 42.059 0.110 0.000 0.896 350 L HN 0.554 nan 8.230 nan 0.000 0.434 351 H N -2.092 116.937 119.070 -0.069 0.000 2.556 351 H HA -0.028 4.525 4.556 -0.005 0.000 0.268 351 H C 1.801 176.842 175.328 -0.479 0.000 0.996 351 H CA 0.494 56.294 56.048 -0.413 0.000 1.157 351 H CB 0.038 29.441 29.762 -0.598 0.000 1.355 351 H HN 0.372 nan 8.280 nan 0.000 0.597 352 Q N 0.186 119.701 119.800 -0.476 0.000 2.217 352 Q HA 0.153 4.490 4.340 -0.005 0.000 0.217 352 Q C -0.092 175.876 176.000 -0.053 0.000 0.844 352 Q CA -0.229 55.369 55.803 -0.342 0.000 0.957 352 Q CB 0.915 29.419 28.738 -0.389 0.000 1.127 352 Q HN 0.586 nan 8.270 nan 0.000 0.503 353 Q N 0.632 120.492 119.800 0.099 0.000 2.340 353 Q HA 0.188 4.525 4.340 -0.005 0.000 0.249 353 Q C -0.539 175.578 176.000 0.195 0.000 0.957 353 Q CA 0.172 56.073 55.803 0.163 0.000 0.882 353 Q CB 1.046 29.940 28.738 0.259 0.000 1.235 353 Q HN -0.042 nan 8.270 nan 0.000 0.439 354 T N 4.394 118.945 114.554 -0.005 0.000 2.752 354 T HA 0.219 4.565 4.350 -0.005 0.000 0.295 354 T C -2.210 172.218 174.700 -0.454 0.000 0.923 354 T CA -1.184 60.830 62.100 -0.144 0.000 1.112 354 T CB 0.286 69.075 68.868 -0.132 0.000 0.884 354 T HN 0.330 nan 8.240 nan 0.000 0.525 355 P HA 0.191 nan 4.420 nan 0.000 0.269 355 P C -2.230 174.634 177.300 -0.727 0.000 1.209 355 P CA -1.268 61.096 63.100 -1.226 0.000 0.776 355 P CB -0.294 30.855 31.700 -0.919 0.000 0.876 356 P HA 0.017 nan 4.420 nan 0.000 0.266 356 P C -0.488 176.647 177.300 -0.275 0.000 1.195 356 P CA 0.229 63.098 63.100 -0.385 0.000 0.768 356 P CB 0.559 32.075 31.700 -0.307 0.000 0.838 357 K N 2.500 122.773 120.400 -0.212 0.000 2.416 357 K HA 0.170 4.487 4.320 -0.005 0.000 0.283 357 K C 0.285 176.767 176.600 -0.197 0.000 1.037 357 K CA -0.295 55.883 56.287 -0.181 0.000 0.995 357 K CB 0.096 32.515 32.500 -0.136 0.000 0.938 357 K HN 0.442 nan 8.250 nan 0.000 0.475 358 L N 4.006 125.084 121.223 -0.242 0.000 2.418 358 L HA -0.015 4.322 4.340 -0.005 0.000 0.274 358 L C 1.309 178.067 176.870 -0.186 0.000 1.135 358 L CA -0.149 54.497 54.840 -0.324 0.000 0.870 358 L CB 0.166 41.957 42.059 -0.446 0.000 1.154 358 L HN 0.893 nan 8.230 nan 0.000 0.462 359 T N 0.000 114.452 114.554 -0.171 0.000 3.816 359 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 359 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 359 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658