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 2hak_1_F DATA FIRST_RESID 47 DATA SEQUENCE QPHIGNYRLQ KTIGKGNFAK VKLARHVLTG REVAVKIIDK TQLNPTSLQK DATA SEQUENCE LFREVRIMKI LNHPNIVKLF EVIETEKTLY LVMEYASGGE VFDYLVAHGR DATA SEQUENCE MKEKEARAKF RQIVSAVQYC HQKYIVHRDL KAENLLLDGD MNIKIADFGF DATA SEQUENCE SNEFTVGNKL DTFCGSPPYA APELFQGKKY DGPEVDVWSL GVILYTLVSG DATA SEQUENCE SLPFDGQNLK ELRERVLRGK YRIPFYMSTD CENLLKKLLV LNPIKRGSLE DATA SEQUENCE QIMKDRWMNV GHEEEELKPY TEPDPDFNDT KRIDIMVTMG FARDEINDAL DATA SEQUENCE INQKYDEVMA TYILLGRK 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 47 Q HA 0.000 nan 4.340 nan 0.000 0.214 47 Q C 0.000 176.073 176.000 0.122 0.000 1.003 47 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 47 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 48 P HA 0.585 nan 4.420 nan 0.000 0.276 48 P C -0.779 176.645 177.300 0.206 0.000 1.244 48 P CA 0.395 63.607 63.100 0.186 0.000 0.801 48 P CB 0.480 32.229 31.700 0.081 0.000 1.006 49 H N -1.258 117.823 119.070 0.019 0.000 2.865 49 H HA 0.710 5.263 4.556 -0.005 0.000 0.362 49 H C -1.377 173.938 175.328 -0.022 0.000 1.114 49 H CA -1.137 54.920 56.048 0.015 0.000 1.208 49 H CB 1.190 30.954 29.762 0.003 0.000 1.727 49 H HN 0.262 nan 8.280 nan 0.000 0.534 50 I N 2.962 123.485 120.570 -0.078 0.000 2.433 50 I HA 0.603 4.769 4.170 -0.006 0.000 0.292 50 I C 1.075 177.195 176.117 0.005 0.000 1.001 50 I CA 1.171 62.320 61.300 -0.251 0.000 1.119 50 I CB 1.032 38.620 38.000 -0.687 0.000 1.289 50 I HN 1.156 nan 8.210 nan 0.000 0.438 51 G N 6.596 115.403 108.800 0.012 0.000 2.627 51 G HA2 -0.366 3.590 3.960 -0.006 0.000 0.312 51 G HA3 -0.366 3.590 3.960 -0.006 0.000 0.312 51 G C 0.578 175.539 174.900 0.102 0.000 1.299 51 G CA 0.587 45.755 45.100 0.114 0.000 0.989 51 G HN 0.718 nan 8.290 nan 0.000 0.547 52 N N 0.951 119.660 118.700 0.015 0.000 2.471 52 N HA 0.173 4.909 4.740 -0.006 0.000 0.205 52 N C -0.545 174.671 175.510 -0.490 0.000 1.251 52 N CA 0.653 53.567 53.050 -0.228 0.000 0.843 52 N CB -0.172 38.170 38.487 -0.242 0.000 1.044 52 N HN 0.429 nan 8.380 nan 0.000 0.461 53 Y N -0.243 120.115 120.300 0.097 0.000 2.409 53 Y HA 0.400 4.947 4.550 -0.005 0.000 0.343 53 Y C 0.476 176.417 175.900 0.068 0.000 0.973 53 Y CA -0.993 57.164 58.100 0.095 0.000 1.064 53 Y CB 1.749 40.259 38.460 0.083 0.000 1.207 53 Y HN -0.276 nan 8.280 nan 0.000 0.452 54 R N 3.342 123.957 120.500 0.192 0.000 2.295 54 R HA 0.555 4.891 4.340 -0.006 0.000 0.324 54 R C -1.384 174.995 176.300 0.132 0.000 0.968 54 R CA -0.570 55.613 56.100 0.138 0.000 0.837 54 R CB 0.621 30.964 30.300 0.071 0.000 1.133 54 R HN 0.721 nan 8.270 nan 0.000 0.450 55 L N 4.346 125.637 121.223 0.114 0.000 2.397 55 L HA 0.235 4.572 4.340 -0.006 0.000 0.271 55 L C 0.428 177.334 176.870 0.060 0.000 1.148 55 L CA 0.022 54.913 54.840 0.085 0.000 0.825 55 L CB 1.200 43.305 42.059 0.077 0.000 1.117 55 L HN 0.655 nan 8.230 nan 0.000 0.456 56 Q N 1.941 121.766 119.800 0.040 0.000 3.375 56 Q HA 0.352 4.689 4.340 -0.006 0.000 0.295 56 Q C -0.779 175.236 176.000 0.025 0.000 0.996 56 Q CA -1.169 54.651 55.803 0.027 0.000 0.801 56 Q CB 0.577 29.321 28.738 0.010 0.000 2.066 56 Q HN 0.475 nan 8.270 nan 0.000 0.424 57 K N 0.500 120.913 120.400 0.022 0.000 2.544 57 K HA -0.030 4.287 4.320 -0.006 0.000 0.274 57 K C -0.803 175.817 176.600 0.034 0.000 0.962 57 K CA 0.583 56.888 56.287 0.030 0.000 0.946 57 K CB 0.093 32.613 32.500 0.034 0.000 0.905 57 K HN 0.338 nan 8.250 nan 0.000 0.521 58 T N 2.275 116.855 114.554 0.043 0.000 2.845 58 T HA 0.282 4.629 4.350 -0.006 0.000 0.288 58 T C 0.970 175.707 174.700 0.060 0.000 0.980 58 T CA -0.575 61.555 62.100 0.050 0.000 1.071 58 T CB 0.404 69.301 68.868 0.048 0.000 0.941 58 T HN 0.655 nan 8.240 nan 0.000 0.487 59 I N 0.106 120.719 120.570 0.072 0.000 4.181 59 I HA 0.579 4.745 4.170 -0.006 0.000 0.331 59 I C 0.814 176.987 176.117 0.093 0.000 1.312 59 I CA -0.448 60.910 61.300 0.095 0.000 1.146 59 I CB 0.550 38.631 38.000 0.135 0.000 1.074 59 I HN 0.599 nan 8.210 nan 0.000 0.402 60 G N 1.167 110.016 108.800 0.082 0.000 2.703 60 G HA2 0.610 4.567 3.960 -0.006 0.000 0.294 60 G HA3 0.610 4.567 3.960 -0.006 0.000 0.294 60 G C -1.938 173.003 174.900 0.069 0.000 1.451 60 G CA -0.700 44.447 45.100 0.077 0.000 0.869 60 G HN -0.041 nan 8.290 nan 0.000 0.516 61 K N 0.357 120.797 120.400 0.067 0.000 2.270 61 K HA 0.721 5.037 4.320 -0.006 0.000 0.255 61 K C 0.788 177.432 176.600 0.074 0.000 0.936 61 K CA -0.083 56.241 56.287 0.061 0.000 0.809 61 K CB 2.378 34.907 32.500 0.048 0.000 1.131 61 K HN 0.595 nan 8.250 nan 0.000 0.427 62 G N 0.777 109.629 108.800 0.087 0.000 2.766 62 G HA2 0.060 4.017 3.960 -0.006 0.000 0.206 62 G HA3 0.060 4.017 3.960 -0.006 0.000 0.206 62 G C 0.286 175.253 174.900 0.112 0.000 2.072 62 G CA 0.163 45.330 45.100 0.112 0.000 0.798 62 G HN 0.654 nan 8.290 nan 0.000 0.703 63 N N -2.446 116.354 118.700 0.167 0.000 2.003 63 N HA 0.094 4.830 4.740 -0.006 0.000 0.271 63 N C 0.117 175.638 175.510 0.018 0.000 1.166 63 N CA 0.002 53.118 53.050 0.110 0.000 0.760 63 N CB 0.754 39.397 38.487 0.259 0.000 1.607 63 N HN 0.244 nan 8.380 nan 0.000 0.588 64 F N 1.503 121.478 119.950 0.041 0.000 2.764 64 F HA 0.603 5.127 4.527 -0.005 0.000 0.310 64 F C 0.013 175.891 175.800 0.131 0.000 1.124 64 F CA -0.438 57.613 58.000 0.085 0.000 1.252 64 F CB 1.612 40.669 39.000 0.095 0.000 1.010 64 F HN -0.065 nan 8.300 nan 0.000 0.518 65 A N 0.862 123.820 122.820 0.231 0.000 2.582 65 A HA 0.604 4.921 4.320 -0.006 0.000 0.297 65 A C -1.535 176.102 177.584 0.087 0.000 1.059 65 A CA -0.793 51.329 52.037 0.141 0.000 0.705 65 A CB 1.577 20.692 19.000 0.191 0.000 1.279 65 A HN 0.102 nan 8.150 nan 0.000 0.404 66 K N 0.942 121.368 120.400 0.044 0.000 2.328 66 K HA 0.782 5.099 4.320 -0.006 0.000 0.246 66 K C -1.521 175.106 176.600 0.045 0.000 0.955 66 K CA -0.597 55.717 56.287 0.045 0.000 0.817 66 K CB 2.213 34.731 32.500 0.031 0.000 1.208 66 K HN 0.532 nan 8.250 nan 0.000 0.432 67 V N 3.621 123.569 119.914 0.057 0.000 2.409 67 V HA 0.364 4.481 4.120 -0.006 0.000 0.291 67 V C -0.661 175.470 176.094 0.061 0.000 1.020 67 V CA -0.817 61.519 62.300 0.060 0.000 0.848 67 V CB 1.410 33.275 31.823 0.070 0.000 0.990 67 V HN 0.687 nan 8.190 nan 0.000 0.430 68 K N 3.583 124.016 120.400 0.055 0.000 2.206 68 K HA 0.537 4.854 4.320 -0.006 0.000 0.264 68 K C -0.730 175.880 176.600 0.016 0.000 0.967 68 K CA -0.921 55.392 56.287 0.044 0.000 0.844 68 K CB 2.037 34.571 32.500 0.056 0.000 1.099 68 K HN 0.486 nan 8.250 nan 0.000 0.441 69 L N 2.858 124.069 121.223 -0.019 0.000 2.456 69 L HA 0.340 4.677 4.340 -0.006 0.000 0.272 69 L C -0.733 176.102 176.870 -0.059 0.000 1.189 69 L CA 0.775 55.540 54.840 -0.125 0.000 0.846 69 L CB 0.624 42.574 42.059 -0.181 0.000 1.111 69 L HN 0.789 nan 8.230 nan 0.000 0.475 70 A N 5.114 127.903 122.820 -0.052 0.000 2.594 70 A HA 0.750 5.067 4.320 -0.006 0.000 0.295 70 A C -1.138 176.511 177.584 0.108 0.000 1.071 70 A CA -0.827 51.247 52.037 0.061 0.000 0.685 70 A CB 1.131 20.205 19.000 0.123 0.000 1.285 70 A HN 0.778 nan 8.150 nan 0.000 0.405 71 R N 1.086 121.673 120.500 0.146 0.000 2.514 71 R HA 0.454 4.791 4.340 -0.006 0.000 0.301 71 R C -0.632 175.796 176.300 0.213 0.000 0.962 71 R CA -0.433 55.759 56.100 0.153 0.000 0.882 71 R CB 0.869 31.211 30.300 0.070 0.000 1.143 71 R HN 0.922 nan 8.270 nan 0.000 0.452 72 H N 5.035 124.149 119.070 0.074 0.000 2.878 72 H HA 0.067 4.619 4.556 -0.005 0.000 0.290 72 H C 1.134 176.372 175.328 -0.151 0.000 1.065 72 H CA -0.073 55.876 56.048 -0.165 0.000 1.477 72 H CB 1.319 31.005 29.762 -0.126 0.000 1.484 72 H HN 0.634 nan 8.280 nan 0.000 0.504 73 V N 3.794 123.447 119.914 -0.435 0.000 2.667 73 V HA -0.170 3.947 4.120 -0.006 0.000 0.252 73 V C 2.086 177.949 176.094 -0.385 0.000 1.065 73 V CA 0.956 63.068 62.300 -0.314 0.000 1.083 73 V CB -0.553 31.135 31.823 -0.226 0.000 0.692 73 V HN 0.696 nan 8.190 nan 0.000 0.468 74 L N 1.322 122.113 121.223 -0.719 0.000 2.217 74 L HA -0.011 4.325 4.340 -0.006 0.000 0.211 74 L C 2.497 179.222 176.870 -0.242 0.000 1.107 74 L CA 1.988 56.550 54.840 -0.463 0.000 0.783 74 L CB -0.619 41.168 42.059 -0.454 0.000 0.919 74 L HN 0.724 nan 8.230 nan 0.000 0.442 75 T N -6.481 107.949 114.554 -0.208 0.000 2.993 75 T HA 0.289 4.635 4.350 -0.006 0.000 0.260 75 T C 1.297 176.008 174.700 0.019 0.000 0.939 75 T CA 0.592 62.697 62.100 0.009 0.000 0.886 75 T CB 1.220 70.189 68.868 0.168 0.000 1.209 75 T HN 0.304 nan 8.240 nan 0.000 0.518 76 G N 1.812 110.616 108.800 0.008 0.000 2.195 76 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.246 76 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.246 76 G C 0.066 175.002 174.900 0.060 0.000 0.984 76 G CA -0.250 44.861 45.100 0.019 0.000 0.633 76 G HN 0.685 nan 8.290 nan 0.000 0.525 77 R N 1.507 122.064 120.500 0.095 0.000 2.543 77 R HA 0.503 4.840 4.340 -0.006 0.000 0.277 77 R C 0.372 176.748 176.300 0.126 0.000 1.074 77 R CA -0.196 55.956 56.100 0.088 0.000 1.076 77 R CB 0.376 30.694 30.300 0.030 0.000 0.993 77 R HN 0.270 nan 8.270 nan 0.000 0.459 78 E N 2.128 122.398 120.200 0.116 0.000 2.289 78 E HA 0.194 4.541 4.350 -0.006 0.000 0.278 78 E C -0.071 176.624 176.600 0.158 0.000 1.032 78 E CA -0.188 56.263 56.400 0.084 0.000 0.854 78 E CB 1.003 30.722 29.700 0.031 0.000 1.046 78 E HN 0.393 nan 8.360 nan 0.000 0.409 79 V N -1.175 118.826 119.914 0.144 0.000 3.145 79 V HA 0.922 5.038 4.120 -0.006 0.000 0.311 79 V C -0.645 175.516 176.094 0.113 0.000 1.238 79 V CA -1.201 61.245 62.300 0.243 0.000 1.066 79 V CB 1.827 33.846 31.823 0.328 0.000 1.144 79 V HN 0.576 nan 8.190 nan 0.000 0.465 80 A N 0.661 123.570 122.820 0.147 0.000 2.304 80 A HA 0.809 5.125 4.320 -0.006 0.000 0.314 80 A C -0.713 176.880 177.584 0.014 0.000 1.187 80 A CA -0.591 51.497 52.037 0.085 0.000 0.810 80 A CB 1.130 20.226 19.000 0.159 0.000 1.183 80 A HN 1.270 nan 8.150 nan 0.000 0.487 81 V N 3.441 123.351 119.914 -0.005 0.000 2.370 81 V HA 0.351 4.468 4.120 -0.006 0.000 0.279 81 V C 0.292 176.406 176.094 0.033 0.000 1.029 81 V CA -0.569 61.722 62.300 -0.015 0.000 0.870 81 V CB 1.310 33.118 31.823 -0.024 0.000 0.984 81 V HN 0.841 nan 8.190 nan 0.000 0.451 82 K N 5.428 125.839 120.400 0.018 0.000 2.240 82 K HA 0.608 4.924 4.320 -0.006 0.000 0.271 82 K C -1.167 175.412 176.600 -0.034 0.000 1.018 82 K CA -0.568 55.720 56.287 0.002 0.000 0.874 82 K CB 1.125 33.618 32.500 -0.012 0.000 1.098 82 K HN 0.623 nan 8.250 nan 0.000 0.458 83 I N 5.905 126.440 120.570 -0.058 0.000 2.355 83 I HA 0.287 4.453 4.170 -0.006 0.000 0.288 83 I C -0.618 175.379 176.117 -0.200 0.000 0.999 83 I CA -0.797 60.386 61.300 -0.195 0.000 1.163 83 I CB 1.237 39.175 38.000 -0.105 0.000 1.316 83 I HN 0.423 nan 8.210 nan 0.000 0.454 84 I N 5.466 125.857 120.570 -0.298 0.000 2.382 84 I HA 0.197 4.364 4.170 -0.006 0.000 0.286 84 I C -0.063 175.923 176.117 -0.220 0.000 1.002 84 I CA -0.355 60.810 61.300 -0.224 0.000 1.135 84 I CB 1.387 39.181 38.000 -0.344 0.000 1.288 84 I HN 0.422 nan 8.210 nan 0.000 0.448 85 D N 6.606 126.940 120.400 -0.111 0.000 2.342 85 D HA 0.041 4.678 4.640 -0.006 0.000 0.260 85 D C 0.948 177.228 176.300 -0.034 0.000 1.278 85 D CA 0.110 54.063 54.000 -0.078 0.000 0.910 85 D CB 0.909 41.685 40.800 -0.040 0.000 1.079 85 D HN 0.595 nan 8.370 nan 0.000 0.496 86 K N 1.172 121.542 120.400 -0.050 0.000 2.393 86 K HA -0.030 4.287 4.320 -0.006 0.000 0.193 86 K C 1.449 178.061 176.600 0.021 0.000 1.026 86 K CA 0.174 56.453 56.287 -0.013 0.000 1.064 86 K CB -0.165 32.311 32.500 -0.040 0.000 0.833 86 K HN 0.288 nan 8.250 nan 0.000 0.521 87 T N 0.917 115.477 114.554 0.011 0.000 2.653 87 T HA -0.262 4.085 4.350 -0.006 0.000 0.268 87 T C 1.418 176.136 174.700 0.031 0.000 1.035 87 T CA 1.419 63.530 62.100 0.018 0.000 1.154 87 T CB -0.471 68.401 68.868 0.007 0.000 0.862 87 T HN 0.427 nan 8.240 nan 0.000 0.441 88 Q N 2.251 122.074 119.800 0.038 0.000 2.834 88 Q HA 0.513 4.850 4.340 -0.006 0.000 0.271 88 Q C -1.163 174.906 176.000 0.115 0.000 1.196 88 Q CA -0.367 55.468 55.803 0.054 0.000 1.063 88 Q CB -0.153 28.597 28.738 0.020 0.000 1.265 88 Q HN 0.635 nan 8.270 nan 0.000 0.526 89 L N 2.502 123.786 121.223 0.102 0.000 2.516 89 L HA 0.377 4.714 4.340 -0.006 0.000 0.267 89 L C -0.467 176.445 176.870 0.071 0.000 0.957 89 L CA -1.069 53.843 54.840 0.120 0.000 0.860 89 L CB 1.959 44.098 42.059 0.133 0.000 1.265 89 L HN 0.478 nan 8.230 nan 0.000 0.403 90 N N 2.389 121.121 118.700 0.053 0.000 2.381 90 N HA 0.175 4.912 4.740 -0.006 0.000 0.241 90 N C -2.137 173.388 175.510 0.025 0.000 1.279 90 N CA -0.998 52.070 53.050 0.030 0.000 0.896 90 N CB 0.245 38.739 38.487 0.012 0.000 1.118 90 N HN 0.252 nan 8.380 nan 0.000 0.438 91 P HA -0.284 nan 4.420 nan 0.000 0.216 91 P C 1.410 178.721 177.300 0.019 0.000 1.157 91 P CA 2.026 65.144 63.100 0.029 0.000 0.880 91 P CB -0.250 31.463 31.700 0.021 0.000 0.791 92 T N -3.754 110.796 114.554 -0.006 0.000 2.821 92 T HA -0.097 4.250 4.350 -0.006 0.000 0.267 92 T C 1.885 176.562 174.700 -0.039 0.000 1.046 92 T CA 1.721 63.806 62.100 -0.026 0.000 1.139 92 T CB -1.284 67.555 68.868 -0.047 0.000 0.871 92 T HN 0.015 nan 8.240 nan 0.000 0.454 93 S N 2.070 117.743 115.700 -0.046 0.000 2.368 93 S HA 0.058 4.525 4.470 -0.006 0.000 0.225 93 S C 1.986 176.620 174.600 0.058 0.000 1.030 93 S CA 1.216 59.392 58.200 -0.041 0.000 0.999 93 S CB -0.721 62.441 63.200 -0.064 0.000 0.844 93 S HN 0.424 nan 8.310 nan 0.000 0.459 94 L N 1.414 122.650 121.223 0.022 0.000 2.129 94 L HA -0.214 4.123 4.340 -0.006 0.000 0.212 94 L C 2.906 179.749 176.870 -0.045 0.000 1.087 94 L CA 1.607 56.413 54.840 -0.056 0.000 0.757 94 L CB -0.446 41.668 42.059 0.091 0.000 0.896 94 L HN 0.478 nan 8.230 nan 0.000 0.434 95 Q N -0.025 119.802 119.800 0.045 0.000 2.339 95 Q HA -0.145 4.192 4.340 -0.006 0.000 0.205 95 Q C 2.101 178.112 176.000 0.018 0.000 0.925 95 Q CA 0.583 56.447 55.803 0.103 0.000 0.898 95 Q CB 0.224 29.006 28.738 0.074 0.000 1.013 95 Q HN 0.363 nan 8.270 nan 0.000 0.504 96 K N 0.494 120.877 120.400 -0.029 0.000 2.057 96 K HA -0.150 4.167 4.320 -0.006 0.000 0.207 96 K C 2.187 178.742 176.600 -0.074 0.000 1.049 96 K CA 1.088 57.341 56.287 -0.056 0.000 0.931 96 K CB -0.080 32.391 32.500 -0.047 0.000 0.714 96 K HN 0.228 nan 8.250 nan 0.000 0.440 97 L N 0.539 121.703 121.223 -0.097 0.000 2.017 97 L HA -0.128 4.209 4.340 -0.006 0.000 0.208 97 L C 1.844 178.422 176.870 -0.486 0.000 1.073 97 L CA 1.742 56.313 54.840 -0.449 0.000 0.745 97 L CB -0.516 40.984 42.059 -0.932 0.000 0.894 97 L HN 0.056 nan 8.230 nan 0.000 0.432 98 F N -0.497 119.362 119.950 -0.150 0.000 2.502 98 F HA 0.027 4.551 4.527 -0.006 0.000 0.298 98 F C 2.612 178.318 175.800 -0.157 0.000 1.111 98 F CA 0.843 58.755 58.000 -0.147 0.000 1.445 98 F CB -0.719 38.218 39.000 -0.104 0.000 1.081 98 F HN 0.110 nan 8.300 nan 0.000 0.558 99 R N 1.115 121.590 120.500 -0.042 0.000 2.062 99 R HA -0.118 4.219 4.340 -0.006 0.000 0.229 99 R C 1.864 178.012 176.300 -0.253 0.000 1.128 99 R CA 1.519 57.556 56.100 -0.105 0.000 0.960 99 R CB -0.354 29.888 30.300 -0.097 0.000 0.855 99 R HN 0.260 nan 8.270 nan 0.000 0.432 100 E N -0.002 119.946 120.200 -0.420 0.000 2.147 100 E HA -0.189 4.157 4.350 -0.006 0.000 0.199 100 E C 1.947 178.320 176.600 -0.377 0.000 1.005 100 E CA 1.674 57.626 56.400 -0.747 0.000 0.810 100 E CB 0.050 29.264 29.700 -0.809 0.000 0.736 100 E HN 0.177 nan 8.360 nan 0.000 0.460 101 V N 0.739 120.519 119.914 -0.223 0.000 2.283 101 V HA -0.208 3.908 4.120 -0.006 0.000 0.243 101 V C 2.202 178.218 176.094 -0.131 0.000 1.039 101 V CA 1.553 63.772 62.300 -0.136 0.000 1.016 101 V CB -0.403 31.385 31.823 -0.058 0.000 0.650 101 V HN 0.191 nan 8.190 nan 0.000 0.449 102 R N -0.247 120.194 120.500 -0.099 0.000 2.103 102 R HA -0.168 4.169 4.340 -0.006 0.000 0.242 102 R C 2.228 178.470 176.300 -0.096 0.000 1.142 102 R CA 1.835 57.885 56.100 -0.084 0.000 0.960 102 R CB -0.557 29.715 30.300 -0.047 0.000 0.858 102 R HN 0.449 nan 8.270 nan 0.000 0.439 103 I N 0.693 121.179 120.570 -0.141 0.000 2.099 103 I HA -0.341 3.826 4.170 -0.006 0.000 0.239 103 I C 2.578 178.633 176.117 -0.104 0.000 1.066 103 I CA 1.535 62.725 61.300 -0.183 0.000 1.324 103 I CB -0.248 37.523 38.000 -0.382 0.000 1.037 103 I HN 0.195 nan 8.210 nan 0.000 0.401 104 M N 0.213 119.787 119.600 -0.043 0.000 2.192 104 M HA -0.272 4.204 4.480 -0.006 0.000 0.259 104 M C 2.079 178.327 176.300 -0.087 0.000 1.071 104 M CA 1.868 57.150 55.300 -0.030 0.000 1.082 104 M CB -0.348 32.236 32.600 -0.028 0.000 1.373 104 M HN 0.153 nan 8.290 nan 0.000 0.408 105 K N 0.176 120.477 120.400 -0.164 0.000 2.288 105 K HA -0.055 4.262 4.320 -0.006 0.000 0.201 105 K C 1.585 178.250 176.600 0.110 0.000 1.048 105 K CA 0.956 57.139 56.287 -0.174 0.000 0.956 105 K CB -0.165 32.163 32.500 -0.288 0.000 0.746 105 K HN 0.563 nan 8.250 nan 0.000 0.461 106 I N -2.056 118.572 120.570 0.097 0.000 3.968 106 I HA 0.130 4.297 4.170 -0.006 0.000 0.328 106 I C 0.122 176.370 176.117 0.218 0.000 1.290 106 I CA -0.327 61.069 61.300 0.161 0.000 1.163 106 I CB 0.103 38.177 38.000 0.122 0.000 1.024 106 I HN -0.132 nan 8.210 nan 0.000 0.413 107 L N 2.914 124.261 121.223 0.206 0.000 2.416 107 L HA 0.203 4.539 4.340 -0.006 0.000 0.272 107 L C -0.282 176.779 176.870 0.318 0.000 1.161 107 L CA 0.303 55.339 54.840 0.326 0.000 0.845 107 L CB 0.200 42.408 42.059 0.248 0.000 1.119 107 L HN 0.290 nan 8.230 nan 0.000 0.464 108 N N 2.113 121.049 118.700 0.392 0.000 2.751 108 N HA 0.183 4.920 4.740 -0.006 0.000 0.238 108 N C -1.380 174.157 175.510 0.046 0.000 1.351 108 N CA -0.337 52.849 53.050 0.228 0.000 0.751 108 N CB 0.318 38.963 38.487 0.263 0.000 1.342 108 N HN 0.532 nan 8.380 nan 0.000 0.540 109 H N 2.213 121.128 119.070 -0.260 0.000 2.966 109 H HA 0.401 4.953 4.556 -0.005 0.000 0.347 109 H C -2.427 172.654 175.328 -0.412 0.000 1.048 109 H CA -1.527 54.096 56.048 -0.708 0.000 1.295 109 H CB 2.460 31.548 29.762 -1.124 0.000 1.744 109 H HN 0.190 nan 8.280 nan 0.000 0.513 110 P HA 0.030 nan 4.420 nan 0.000 0.236 110 P C -0.099 177.185 177.300 -0.026 0.000 1.172 110 P CA 0.945 63.957 63.100 -0.148 0.000 0.759 110 P CB 0.181 31.771 31.700 -0.184 0.000 0.843 111 N N -0.996 117.805 118.700 0.167 0.000 2.282 111 N HA 0.260 4.997 4.740 -0.006 0.000 0.240 111 N C -0.335 175.120 175.510 -0.092 0.000 1.182 111 N CA -0.127 52.941 53.050 0.029 0.000 0.874 111 N CB 0.497 39.000 38.487 0.027 0.000 1.126 111 N HN 0.067 nan 8.380 nan 0.000 0.516 112 I N 1.074 121.611 120.570 -0.055 0.000 2.478 112 I HA 0.165 4.332 4.170 -0.006 0.000 0.287 112 I C -0.024 176.057 176.117 -0.060 0.000 1.042 112 I CA -1.229 60.020 61.300 -0.085 0.000 1.067 112 I CB 2.207 40.174 38.000 -0.055 0.000 1.233 112 I HN -0.180 nan 8.210 nan 0.000 0.431 113 V N 5.910 125.773 119.914 -0.084 0.000 2.678 113 V HA -0.063 4.054 4.120 -0.006 0.000 0.304 113 V C 0.133 176.155 176.094 -0.120 0.000 1.086 113 V CA 0.564 62.802 62.300 -0.103 0.000 1.246 113 V CB 0.596 32.352 31.823 -0.112 0.000 0.861 113 V HN 0.774 nan 8.190 nan 0.000 0.491 114 K N 4.731 125.023 120.400 -0.181 0.000 2.118 114 K HA 0.618 4.935 4.320 -0.006 0.000 0.267 114 K C -0.606 175.752 176.600 -0.404 0.000 0.991 114 K CA -0.678 55.495 56.287 -0.189 0.000 0.916 114 K CB 1.428 33.868 32.500 -0.100 0.000 1.041 114 K HN 0.853 nan 8.250 nan 0.000 0.455 115 L N 4.057 125.170 121.223 -0.183 0.000 2.312 115 L HA 0.359 4.696 4.340 -0.006 0.000 0.281 115 L C -0.544 176.338 176.870 0.021 0.000 1.070 115 L CA 0.373 55.120 54.840 -0.154 0.000 0.805 115 L CB 0.558 42.563 42.059 -0.090 0.000 1.174 115 L HN 0.725 nan 8.230 nan 0.000 0.434 116 F N 1.440 121.507 119.950 0.196 0.000 2.453 116 F HA 0.394 4.918 4.527 -0.005 0.000 0.284 116 F C 0.819 176.781 175.800 0.269 0.000 1.065 116 F CA -0.029 58.088 58.000 0.194 0.000 1.411 116 F CB -0.031 39.025 39.000 0.093 0.000 1.131 116 F HN 0.559 nan 8.300 nan 0.000 0.582 117 E N -0.448 119.989 120.200 0.395 0.000 2.390 117 E HA 0.564 4.910 4.350 -0.006 0.000 0.277 117 E C -1.825 174.900 176.600 0.209 0.000 0.939 117 E CA -0.557 56.038 56.400 0.324 0.000 0.769 117 E CB 2.793 32.667 29.700 0.290 0.000 1.251 117 E HN -0.238 nan 8.360 nan 0.000 0.450 118 V N 4.387 124.428 119.914 0.212 0.000 2.407 118 V HA 0.465 4.581 4.120 -0.006 0.000 0.291 118 V C -0.451 175.736 176.094 0.156 0.000 1.018 118 V CA -0.496 61.887 62.300 0.138 0.000 0.842 118 V CB 1.272 33.148 31.823 0.089 0.000 0.996 118 V HN 0.559 nan 8.190 nan 0.000 0.426 119 I N 4.388 125.063 120.570 0.176 0.000 2.406 119 I HA 0.568 4.735 4.170 -0.006 0.000 0.290 119 I C -0.279 176.003 176.117 0.275 0.000 0.999 119 I CA -0.170 61.251 61.300 0.201 0.000 1.124 119 I CB 1.821 39.914 38.000 0.156 0.000 1.289 119 I HN 0.648 nan 8.210 nan 0.000 0.441 120 E N 4.619 124.944 120.200 0.209 0.000 2.291 120 E HA 0.387 4.734 4.350 -0.006 0.000 0.276 120 E C -0.855 175.835 176.600 0.150 0.000 0.896 120 E CA -0.389 56.125 56.400 0.191 0.000 0.774 120 E CB 1.704 31.489 29.700 0.141 0.000 1.227 120 E HN 0.604 nan 8.360 nan 0.000 0.413 121 T N 2.478 117.126 114.554 0.157 0.000 5.323 121 T HA 0.089 4.436 4.350 -0.006 0.000 0.341 121 T C 0.952 175.698 174.700 0.076 0.000 0.998 121 T CA -0.080 62.087 62.100 0.112 0.000 1.043 121 T CB 0.144 69.082 68.868 0.117 0.000 1.660 121 T HN 0.516 nan 8.240 nan 0.000 0.395 122 E N 0.386 120.624 120.200 0.063 0.000 2.256 122 E HA 0.112 4.459 4.350 -0.006 0.000 0.198 122 E C 2.482 179.110 176.600 0.046 0.000 0.908 122 E CA 0.327 56.757 56.400 0.051 0.000 0.915 122 E CB -0.014 29.710 29.700 0.039 0.000 0.890 122 E HN 0.409 nan 8.360 nan 0.000 0.484 123 K N 1.189 121.613 120.400 0.040 0.000 2.418 123 K HA 0.030 4.346 4.320 -0.006 0.000 0.195 123 K C 0.907 177.497 176.600 -0.015 0.000 1.035 123 K CA 1.221 57.520 56.287 0.020 0.000 1.003 123 K CB 0.471 32.984 32.500 0.022 0.000 0.793 123 K HN 0.092 nan 8.250 nan 0.000 0.494 124 T N -0.702 113.834 114.554 -0.029 0.000 3.159 124 T HA 0.470 4.817 4.350 -0.006 0.000 0.343 124 T C -2.173 172.387 174.700 -0.232 0.000 1.364 124 T CA -0.531 61.467 62.100 -0.169 0.000 1.102 124 T CB 1.052 69.768 68.868 -0.254 0.000 1.263 124 T HN 0.225 nan 8.240 nan 0.000 0.477 125 L N 5.410 126.424 121.223 -0.348 0.000 2.296 125 L HA 0.707 5.044 4.340 -0.006 0.000 0.286 125 L C -1.636 174.993 176.870 -0.402 0.000 1.023 125 L CA -0.534 54.160 54.840 -0.244 0.000 0.812 125 L CB 0.756 42.695 42.059 -0.200 0.000 1.223 125 L HN 0.729 nan 8.230 nan 0.000 0.421 126 Y N 5.519 125.800 120.300 -0.032 0.000 2.335 126 Y HA 0.582 5.128 4.550 -0.005 0.000 0.338 126 Y C -0.478 175.384 175.900 -0.063 0.000 0.977 126 Y CA -0.596 57.475 58.100 -0.049 0.000 1.114 126 Y CB 1.431 39.870 38.460 -0.034 0.000 1.182 126 Y HN 0.360 nan 8.280 nan 0.000 0.463 127 L N 4.824 126.069 121.223 0.037 0.000 2.316 127 L HA 0.523 4.860 4.340 -0.006 0.000 0.280 127 L C -0.928 175.922 176.870 -0.033 0.000 1.006 127 L CA -0.955 53.879 54.840 -0.010 0.000 0.836 127 L CB 1.293 43.319 42.059 -0.055 0.000 1.221 127 L HN 0.352 nan 8.230 nan 0.000 0.418 128 V N 5.301 125.188 119.914 -0.045 0.000 2.364 128 V HA 0.465 4.582 4.120 -0.006 0.000 0.272 128 V C 0.319 176.396 176.094 -0.028 0.000 1.036 128 V CA -0.264 61.972 62.300 -0.107 0.000 0.880 128 V CB 1.193 32.832 31.823 -0.307 0.000 0.991 128 V HN 0.825 nan 8.190 nan 0.000 0.460 129 M N 2.362 121.922 119.600 -0.066 0.000 2.704 129 M HA 0.692 5.169 4.480 -0.006 0.000 0.284 129 M C -0.444 175.678 176.300 -0.297 0.000 1.275 129 M CA -0.867 54.261 55.300 -0.287 0.000 0.811 129 M CB 2.087 34.577 32.600 -0.184 0.000 1.741 129 M HN 0.451 nan 8.290 nan 0.000 0.458 130 E N 1.392 121.260 120.200 -0.554 0.000 2.417 130 E HA 0.032 4.379 4.350 -0.006 0.000 0.261 130 E C -1.776 174.891 176.600 0.113 0.000 1.000 130 E CA -0.126 56.187 56.400 -0.144 0.000 0.919 130 E CB 0.544 30.140 29.700 -0.173 0.000 0.955 130 E HN 0.515 nan 8.360 nan 0.000 0.455 131 Y N 3.473 123.840 120.300 0.112 0.000 2.304 131 Y HA 0.406 4.953 4.550 -0.006 0.000 0.328 131 Y C -0.672 175.263 175.900 0.059 0.000 1.123 131 Y CA -0.921 57.228 58.100 0.081 0.000 1.218 131 Y CB 1.166 39.694 38.460 0.114 0.000 1.207 131 Y HN 0.463 nan 8.280 nan 0.000 0.495 132 A N 4.501 126.997 122.820 -0.540 0.000 2.508 132 A HA 0.380 4.697 4.320 -0.006 0.000 0.336 132 A C 0.805 177.963 177.584 -0.709 0.000 1.360 132 A CA -0.005 51.741 52.037 -0.484 0.000 0.841 132 A CB -0.401 18.468 19.000 -0.219 0.000 1.136 132 A HN 0.954 nan 8.150 nan 0.000 0.489 133 S N 1.469 116.661 115.700 -0.846 0.000 2.442 133 S HA -0.078 4.389 4.470 -0.006 0.000 0.236 133 S C 1.571 176.054 174.600 -0.194 0.000 1.007 133 S CA 1.427 59.270 58.200 -0.595 0.000 0.965 133 S CB -0.241 62.820 63.200 -0.232 0.000 0.773 133 S HN 1.013 nan 8.310 nan 0.000 0.504 134 G N 0.729 109.437 108.800 -0.153 0.000 2.848 134 G HA2 0.446 4.402 3.960 -0.006 0.000 0.208 134 G HA3 0.446 4.402 3.960 -0.006 0.000 0.208 134 G C 0.964 175.867 174.900 0.005 0.000 1.152 134 G CA 0.123 45.197 45.100 -0.043 0.000 0.789 134 G HN 1.109 nan 8.290 nan 0.000 0.531 135 G N 0.239 109.020 108.800 -0.031 0.000 2.569 135 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.259 135 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.259 135 G C -0.160 174.757 174.900 0.028 0.000 1.263 135 G CA -0.062 45.053 45.100 0.026 0.000 0.928 135 G HN 0.504 nan 8.290 nan 0.000 0.572 136 E N -0.481 119.767 120.200 0.079 0.000 2.277 136 E HA 0.447 4.793 4.350 -0.006 0.000 0.274 136 E C 1.389 178.053 176.600 0.107 0.000 1.022 136 E CA -0.417 56.037 56.400 0.090 0.000 0.853 136 E CB 2.091 31.872 29.700 0.134 0.000 1.086 136 E HN 0.300 nan 8.360 nan 0.000 0.397 137 V N 1.867 121.810 119.914 0.047 0.000 2.270 137 V HA -0.245 3.872 4.120 -0.006 0.000 0.245 137 V C 1.737 177.833 176.094 0.004 0.000 1.043 137 V CA 1.680 63.949 62.300 -0.053 0.000 1.014 137 V CB -0.528 31.156 31.823 -0.232 0.000 0.645 137 V HN 0.655 nan 8.190 nan 0.000 0.447 138 F N 0.582 120.586 119.950 0.090 0.000 2.154 138 F HA -0.219 4.305 4.527 -0.005 0.000 0.301 138 F C 2.343 178.216 175.800 0.123 0.000 1.087 138 F CA 1.854 59.921 58.000 0.112 0.000 1.274 138 F CB -0.471 38.597 39.000 0.114 0.000 1.009 138 F HN 0.229 nan 8.300 nan 0.000 0.485 139 D N -1.334 119.237 120.400 0.284 0.000 2.183 139 D HA -0.200 4.437 4.640 -0.006 0.000 0.203 139 D C 1.947 178.369 176.300 0.203 0.000 0.969 139 D CA 0.973 55.095 54.000 0.203 0.000 0.842 139 D CB -0.580 40.318 40.800 0.164 0.000 0.957 139 D HN 0.326 nan 8.370 nan 0.000 0.484 140 Y N 1.507 121.864 120.300 0.095 0.000 2.224 140 Y HA -0.131 4.415 4.550 -0.006 0.000 0.289 140 Y C 2.144 178.122 175.900 0.130 0.000 1.146 140 Y CA 1.203 59.368 58.100 0.108 0.000 1.182 140 Y CB -0.280 38.179 38.460 -0.001 0.000 0.983 140 Y HN -0.113 nan 8.280 nan 0.000 0.524 141 L N -1.476 119.902 121.223 0.258 0.000 2.201 141 L HA -0.173 4.164 4.340 -0.006 0.000 0.212 141 L C 2.268 179.184 176.870 0.077 0.000 1.105 141 L CA 0.595 55.528 54.840 0.154 0.000 0.775 141 L CB -0.601 41.524 42.059 0.111 0.000 0.913 141 L HN 0.105 nan 8.230 nan 0.000 0.440 142 V N 0.077 120.045 119.914 0.090 0.000 2.255 142 V HA -0.237 3.879 4.120 -0.006 0.000 0.243 142 V C 2.739 178.813 176.094 -0.033 0.000 1.038 142 V CA 1.798 64.127 62.300 0.047 0.000 1.008 142 V CB -0.741 31.123 31.823 0.068 0.000 0.645 142 V HN 0.453 nan 8.190 nan 0.000 0.449 143 A N -0.850 121.933 122.820 -0.062 0.000 2.032 143 A HA -0.265 4.051 4.320 -0.006 0.000 0.221 143 A C 1.769 179.100 177.584 -0.421 0.000 1.165 143 A CA 2.515 54.421 52.037 -0.219 0.000 0.645 143 A CB -0.560 18.320 19.000 -0.201 0.000 0.807 143 A HN 0.815 nan 8.150 nan 0.000 0.453 144 H N -2.825 116.041 119.070 -0.341 0.000 3.233 144 H HA 0.437 4.989 4.556 -0.006 0.000 0.263 144 H C 1.112 176.342 175.328 -0.164 0.000 1.168 144 H CA 0.166 56.017 56.048 -0.329 0.000 1.159 144 H CB 0.365 29.766 29.762 -0.602 0.000 1.593 144 H HN 0.751 nan 8.280 nan 0.000 0.580 145 G N 1.779 110.573 108.800 -0.010 0.000 2.741 145 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.222 145 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.222 145 G C -0.138 174.788 174.900 0.043 0.000 1.364 145 G CA -0.425 44.682 45.100 0.011 0.000 0.866 145 G HN 0.588 nan 8.290 nan 0.000 0.555 146 R N -0.217 120.295 120.500 0.020 0.000 2.489 146 R HA 0.406 4.743 4.340 -0.006 0.000 0.287 146 R C 0.805 177.125 176.300 0.032 0.000 1.053 146 R CA -0.201 55.912 56.100 0.021 0.000 1.036 146 R CB 0.176 30.472 30.300 -0.006 0.000 0.966 146 R HN 0.525 nan 8.270 nan 0.000 0.432 147 M N 3.013 122.645 119.600 0.054 0.000 2.248 147 M HA 0.119 4.596 4.480 -0.006 0.000 0.337 147 M C 0.469 176.792 176.300 0.038 0.000 1.121 147 M CA 0.343 55.675 55.300 0.054 0.000 1.155 147 M CB 0.574 33.206 32.600 0.054 0.000 1.514 147 M HN 0.436 nan 8.290 nan 0.000 0.452 148 K N 2.357 122.776 120.400 0.032 0.000 2.414 148 K HA -0.019 4.298 4.320 -0.006 0.000 0.272 148 K C 0.795 177.440 176.600 0.075 0.000 0.993 148 K CA 0.126 56.434 56.287 0.035 0.000 0.964 148 K CB 0.464 32.974 32.500 0.017 0.000 0.925 148 K HN 0.681 nan 8.250 nan 0.000 0.487 149 E N 1.704 121.974 120.200 0.116 0.000 2.130 149 E HA -0.247 4.100 4.350 -0.006 0.000 0.196 149 E C 1.733 178.407 176.600 0.123 0.000 0.998 149 E CA 1.225 57.768 56.400 0.240 0.000 0.806 149 E CB 0.100 30.014 29.700 0.356 0.000 0.738 149 E HN 0.393 nan 8.360 nan 0.000 0.459 150 K N 1.248 121.661 120.400 0.021 0.000 2.097 150 K HA -0.202 4.114 4.320 -0.006 0.000 0.206 150 K C 1.974 178.552 176.600 -0.036 0.000 1.049 150 K CA 1.220 57.473 56.287 -0.056 0.000 0.933 150 K CB 0.008 32.477 32.500 -0.052 0.000 0.717 150 K HN 0.134 nan 8.250 nan 0.000 0.442 151 E N -0.343 119.859 120.200 0.003 0.000 2.112 151 E HA -0.083 4.263 4.350 -0.006 0.000 0.190 151 E C 1.775 178.392 176.600 0.029 0.000 0.979 151 E CA 0.668 57.068 56.400 0.000 0.000 0.814 151 E CB 0.006 29.705 29.700 -0.001 0.000 0.762 151 E HN 0.329 nan 8.360 nan 0.000 0.460 152 A N 1.941 124.814 122.820 0.089 0.000 1.908 152 A HA -0.235 4.082 4.320 -0.006 0.000 0.218 152 A C 2.201 179.939 177.584 0.257 0.000 1.181 152 A CA 1.738 53.878 52.037 0.172 0.000 0.627 152 A CB -0.635 18.510 19.000 0.243 0.000 0.818 152 A HN 0.265 nan 8.150 nan 0.000 0.445 153 R N -0.248 120.320 120.500 0.113 0.000 2.091 153 R HA -0.119 4.217 4.340 -0.006 0.000 0.238 153 R C 2.210 178.511 176.300 0.002 0.000 1.136 153 R CA 1.694 57.701 56.100 -0.155 0.000 0.959 153 R CB -0.480 29.420 30.300 -0.667 0.000 0.856 153 R HN 0.403 nan 8.270 nan 0.000 0.437 154 A N 0.701 123.522 122.820 0.001 0.000 1.933 154 A HA -0.138 4.179 4.320 -0.006 0.000 0.218 154 A C 1.989 179.582 177.584 0.014 0.000 1.175 154 A CA 1.624 53.666 52.037 0.008 0.000 0.628 154 A CB -0.234 18.765 19.000 -0.002 0.000 0.814 154 A HN 0.287 nan 8.150 nan 0.000 0.444 155 K N -1.566 118.857 120.400 0.037 0.000 2.116 155 K HA 0.096 4.413 4.320 -0.006 0.000 0.203 155 K C 1.498 178.147 176.600 0.082 0.000 1.052 155 K CA 1.075 57.372 56.287 0.016 0.000 0.952 155 K CB -0.330 32.157 32.500 -0.023 0.000 0.729 155 K HN 0.487 nan 8.250 nan 0.000 0.446 156 F N 1.169 121.125 119.950 0.010 0.000 2.270 156 F HA 0.013 4.536 4.527 -0.006 0.000 0.295 156 F C 1.755 177.568 175.800 0.020 0.000 1.087 156 F CA 0.937 58.963 58.000 0.043 0.000 1.365 156 F CB 0.134 39.245 39.000 0.184 0.000 1.056 156 F HN -0.168 nan 8.300 nan 0.000 0.506 157 R N 0.187 120.757 120.500 0.117 0.000 2.103 157 R HA -0.241 4.096 4.340 -0.006 0.000 0.242 157 R C 2.129 178.377 176.300 -0.087 0.000 1.142 157 R CA 2.265 58.346 56.100 -0.032 0.000 0.960 157 R CB -0.596 29.649 30.300 -0.092 0.000 0.858 157 R HN 0.457 nan 8.270 nan 0.000 0.439 158 Q N 0.065 119.823 119.800 -0.070 0.000 2.167 158 Q HA -0.081 4.255 4.340 -0.006 0.000 0.202 158 Q C 2.148 178.054 176.000 -0.156 0.000 0.970 158 Q CA 1.095 56.851 55.803 -0.078 0.000 0.855 158 Q CB -0.049 28.651 28.738 -0.063 0.000 0.911 158 Q HN 0.409 nan 8.270 nan 0.000 0.438 159 I N 0.067 120.504 120.570 -0.222 0.000 2.163 159 I HA -0.246 3.920 4.170 -0.006 0.000 0.240 159 I C 2.191 178.099 176.117 -0.348 0.000 1.081 159 I CA 0.948 62.064 61.300 -0.308 0.000 1.353 159 I CB -0.296 37.497 38.000 -0.345 0.000 1.054 159 I HN 0.040 nan 8.210 nan 0.000 0.407 160 V N 0.154 119.808 119.914 -0.432 0.000 2.343 160 V HA -0.286 3.830 4.120 -0.006 0.000 0.247 160 V C 2.650 178.643 176.094 -0.168 0.000 1.051 160 V CA 2.197 64.284 62.300 -0.355 0.000 1.036 160 V CB -0.639 30.942 31.823 -0.403 0.000 0.654 160 V HN 0.502 nan 8.190 nan 0.000 0.451 161 S N 0.235 115.866 115.700 -0.115 0.000 2.383 161 S HA -0.202 4.265 4.470 -0.006 0.000 0.229 161 S C 2.044 176.606 174.600 -0.063 0.000 1.030 161 S CA 1.811 60.021 58.200 0.016 0.000 1.002 161 S CB -0.287 62.980 63.200 0.112 0.000 0.829 161 S HN 0.606 nan 8.310 nan 0.000 0.467 162 A N 0.484 123.115 122.820 -0.316 0.000 1.930 162 A HA 0.146 4.463 4.320 -0.006 0.000 0.215 162 A C 2.359 179.828 177.584 -0.191 0.000 1.176 162 A CA 1.324 52.982 52.037 -0.631 0.000 0.632 162 A CB -0.862 17.781 19.000 -0.595 0.000 0.819 162 A HN 0.442 nan 8.150 nan 0.000 0.445 163 V N 0.016 119.835 119.914 -0.158 0.000 2.270 163 V HA -0.265 3.852 4.120 -0.006 0.000 0.245 163 V C 2.779 178.943 176.094 0.117 0.000 1.043 163 V CA 2.195 64.457 62.300 -0.064 0.000 1.014 163 V CB -0.647 31.064 31.823 -0.186 0.000 0.645 163 V HN 0.667 nan 8.190 nan 0.000 0.447 164 Q N -0.642 119.233 119.800 0.124 0.000 2.077 164 Q HA -0.295 4.042 4.340 -0.006 0.000 0.206 164 Q C 2.241 178.357 176.000 0.192 0.000 0.989 164 Q CA 2.635 58.547 55.803 0.181 0.000 0.853 164 Q CB -0.535 28.286 28.738 0.139 0.000 0.907 164 Q HN 0.755 nan 8.270 nan 0.000 0.418 165 Y N 0.600 120.938 120.300 0.064 0.000 2.151 165 Y HA -0.298 4.249 4.550 -0.005 0.000 0.284 165 Y C 2.551 178.479 175.900 0.047 0.000 1.166 165 Y CA 1.718 59.878 58.100 0.101 0.000 1.163 165 Y CB -0.757 37.763 38.460 0.101 0.000 0.974 165 Y HN 0.258 nan 8.280 nan 0.000 0.511 166 C N 0.049 119.326 119.300 -0.038 0.000 2.393 166 C HA -0.259 4.197 4.460 -0.006 0.000 0.276 166 C C 2.610 177.269 174.990 -0.551 0.000 1.215 166 C CA 1.613 60.471 59.018 -0.266 0.000 1.743 166 C CB -1.439 26.242 27.740 -0.099 0.000 2.044 166 C HN 0.635 nan 8.230 nan 0.000 0.464 167 H N -0.123 118.786 119.070 -0.267 0.000 2.545 167 H HA -0.052 4.501 4.556 -0.006 0.000 0.282 167 H C 2.051 177.248 175.328 -0.217 0.000 1.020 167 H CA 0.873 56.754 56.048 -0.277 0.000 1.243 167 H CB -0.204 29.483 29.762 -0.124 0.000 1.377 167 H HN 0.567 nan 8.280 nan 0.000 0.581 168 Q N 0.309 120.049 119.800 -0.100 0.000 2.435 168 Q HA 0.007 4.344 4.340 -0.006 0.000 0.207 168 Q C 1.631 177.549 176.000 -0.135 0.000 0.956 168 Q CA 0.566 56.314 55.803 -0.092 0.000 0.917 168 Q CB 0.427 29.127 28.738 -0.063 0.000 0.997 168 Q HN 0.414 nan 8.270 nan 0.000 0.497 169 K N -0.744 119.531 120.400 -0.209 0.000 2.424 169 K HA 0.129 4.445 4.320 -0.006 0.000 0.198 169 K C 0.056 176.704 176.600 0.080 0.000 1.190 169 K CA 0.288 56.517 56.287 -0.096 0.000 0.935 169 K CB 1.179 33.572 32.500 -0.177 0.000 1.087 169 K HN 0.158 nan 8.250 nan 0.000 0.524 170 Y N -1.639 118.597 120.300 -0.108 0.000 2.689 170 Y HA 0.468 5.014 4.550 -0.006 0.000 0.333 170 Y C -0.766 175.072 175.900 -0.103 0.000 1.208 170 Y CA -1.739 56.316 58.100 -0.075 0.000 1.055 170 Y CB 0.467 38.898 38.460 -0.048 0.000 1.304 170 Y HN -0.336 nan 8.280 nan 0.000 0.455 171 I N 3.040 123.598 120.570 -0.019 0.000 2.416 171 I HA 0.244 4.410 4.170 -0.006 0.000 0.288 171 I C -0.204 175.700 176.117 -0.354 0.000 1.051 171 I CA -0.669 60.495 61.300 -0.226 0.000 1.375 171 I CB 0.905 38.765 38.000 -0.233 0.000 1.407 171 I HN 0.490 nan 8.210 nan 0.000 0.516 172 V N 7.656 127.307 119.914 -0.438 0.000 2.383 172 V HA 0.156 4.272 4.120 -0.006 0.000 0.275 172 V C 0.800 176.701 176.094 -0.322 0.000 1.036 172 V CA -0.212 61.812 62.300 -0.460 0.000 0.889 172 V CB 0.995 32.367 31.823 -0.751 0.000 0.985 172 V HN 0.701 nan 8.190 nan 0.000 0.459 173 H N 3.374 122.387 119.070 -0.095 0.000 2.648 173 H HA 0.375 4.927 4.556 -0.006 0.000 0.265 173 H C 0.748 175.963 175.328 -0.188 0.000 0.961 173 H CA 0.121 56.155 56.048 -0.024 0.000 1.185 173 H CB 0.569 30.331 29.762 0.001 0.000 1.449 173 H HN 0.449 nan 8.280 nan 0.000 0.523 174 R N 0.816 121.032 120.500 -0.473 0.000 2.808 174 R HA 0.134 4.471 4.340 -0.006 0.000 0.272 174 R C -1.132 174.623 176.300 -0.909 0.000 0.995 174 R CA -1.009 54.788 56.100 -0.505 0.000 0.917 174 R CB 1.500 31.709 30.300 -0.151 0.000 1.217 174 R HN 0.167 nan 8.270 nan 0.000 0.471 175 D N 1.442 121.541 120.400 -0.501 0.000 2.368 175 D HA -0.027 4.610 4.640 -0.006 0.000 0.240 175 D C 0.009 176.421 176.300 0.186 0.000 1.169 175 D CA -0.463 53.486 54.000 -0.085 0.000 0.906 175 D CB 0.569 41.525 40.800 0.260 0.000 1.187 175 D HN 0.139 nan 8.370 nan 0.000 0.435 176 L N 0.714 122.138 121.223 0.336 0.000 2.615 176 L HA -0.000 4.337 4.340 -0.006 0.000 0.284 176 L C 0.264 177.142 176.870 0.013 0.000 1.237 176 L CA 0.916 55.785 54.840 0.049 0.000 0.905 176 L CB -0.435 41.506 42.059 -0.197 0.000 1.149 176 L HN 0.429 nan 8.230 nan 0.000 0.499 177 K N 3.784 124.155 120.400 -0.048 0.000 2.395 177 K HA 0.632 4.949 4.320 -0.006 0.000 0.247 177 K C 0.693 177.174 176.600 -0.198 0.000 0.973 177 K CA -0.309 55.944 56.287 -0.056 0.000 0.828 177 K CB 1.385 33.961 32.500 0.126 0.000 1.272 177 K HN 0.506 nan 8.250 nan 0.000 0.439 178 A N 1.526 124.209 122.820 -0.229 0.000 1.892 178 A HA -0.221 4.095 4.320 -0.006 0.000 0.218 178 A C 1.528 179.176 177.584 0.107 0.000 1.188 178 A CA 1.890 53.919 52.037 -0.014 0.000 0.631 178 A CB -0.653 18.335 19.000 -0.020 0.000 0.822 178 A HN 0.861 nan 8.150 nan 0.000 0.447 179 E N 0.577 120.830 120.200 0.088 0.000 2.401 179 E HA -0.144 4.203 4.350 -0.006 0.000 0.199 179 E C 1.336 177.956 176.600 0.032 0.000 1.023 179 E CA 1.204 57.649 56.400 0.076 0.000 0.859 179 E CB -0.574 29.172 29.700 0.077 0.000 0.780 179 E HN 0.830 nan 8.360 nan 0.000 0.523 180 N N 0.021 118.720 118.700 -0.002 0.000 2.409 180 N HA 0.017 4.754 4.740 -0.006 0.000 0.179 180 N C -0.267 175.198 175.510 -0.074 0.000 1.032 180 N CA 0.195 53.214 53.050 -0.052 0.000 0.898 180 N CB 0.185 38.621 38.487 -0.085 0.000 0.971 180 N HN 0.101 nan 8.380 nan 0.000 0.441 181 L N 2.377 123.575 121.223 -0.042 0.000 2.287 181 L HA 0.403 4.740 4.340 -0.006 0.000 0.280 181 L C -0.723 176.119 176.870 -0.047 0.000 1.055 181 L CA -0.263 54.538 54.840 -0.065 0.000 0.863 181 L CB 0.627 42.651 42.059 -0.059 0.000 1.245 181 L HN 0.003 nan 8.230 nan 0.000 0.432 182 L N 3.578 124.755 121.223 -0.076 0.000 2.322 182 L HA 0.643 4.980 4.340 -0.006 0.000 0.269 182 L C -0.414 176.388 176.870 -0.113 0.000 1.012 182 L CA -0.858 53.938 54.840 -0.073 0.000 0.815 182 L CB 2.247 44.263 42.059 -0.072 0.000 1.295 182 L HN 0.411 nan 8.230 nan 0.000 0.438 183 L N 0.703 121.851 121.223 -0.125 0.000 2.334 183 L HA 0.421 4.758 4.340 -0.006 0.000 0.273 183 L C -0.505 176.271 176.870 -0.157 0.000 1.013 183 L CA -0.788 53.953 54.840 -0.165 0.000 0.816 183 L CB 1.806 43.726 42.059 -0.232 0.000 1.278 183 L HN 0.610 nan 8.230 nan 0.000 0.431 184 D N 1.104 121.416 120.400 -0.148 0.000 2.466 184 D HA 0.183 4.820 4.640 -0.006 0.000 0.262 184 D C 1.246 177.473 176.300 -0.121 0.000 1.177 184 D CA -0.161 53.752 54.000 -0.146 0.000 1.035 184 D CB 0.836 41.572 40.800 -0.107 0.000 1.105 184 D HN 0.514 nan 8.370 nan 0.000 0.551 185 G N -0.485 108.256 108.800 -0.098 0.000 2.556 185 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.220 185 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.220 185 G C 0.789 175.663 174.900 -0.043 0.000 1.156 185 G CA 1.077 46.148 45.100 -0.049 0.000 0.766 185 G HN 0.651 nan 8.290 nan 0.000 0.583 186 D N -0.472 119.898 120.400 -0.050 0.000 2.336 186 D HA 0.218 4.855 4.640 -0.006 0.000 0.228 186 D C 1.309 177.563 176.300 -0.076 0.000 1.120 186 D CA 0.031 54.002 54.000 -0.048 0.000 0.839 186 D CB 0.516 41.295 40.800 -0.035 0.000 0.932 186 D HN 0.142 nan 8.370 nan 0.000 0.509 187 M N 0.290 119.824 119.600 -0.110 0.000 2.939 187 M HA -0.202 4.275 4.480 -0.006 0.000 0.202 187 M C -0.978 175.228 176.300 -0.158 0.000 0.592 187 M CA 0.174 55.371 55.300 -0.170 0.000 0.749 187 M CB -1.447 31.049 32.600 -0.174 0.000 2.692 187 M HN -0.091 nan 8.290 nan 0.000 0.382 188 N N 0.812 119.441 118.700 -0.118 0.000 2.530 188 N HA 0.325 5.062 4.740 -0.006 0.000 0.277 188 N C 0.087 175.524 175.510 -0.121 0.000 1.168 188 N CA -0.362 52.626 53.050 -0.103 0.000 0.979 188 N CB 0.681 39.124 38.487 -0.074 0.000 1.141 188 N HN 0.239 nan 8.380 nan 0.000 0.459 189 I N 1.882 122.382 120.570 -0.118 0.000 2.710 189 I HA -0.067 4.100 4.170 -0.006 0.000 0.286 189 I C 0.665 176.714 176.117 -0.114 0.000 1.181 189 I CA 0.706 61.931 61.300 -0.127 0.000 1.430 189 I CB -0.166 37.759 38.000 -0.126 0.000 1.367 189 I HN 0.163 nan 8.210 nan 0.000 0.577 190 K N 7.220 127.549 120.400 -0.118 0.000 2.426 190 K HA 0.563 4.880 4.320 -0.006 0.000 0.254 190 K C -0.739 175.789 176.600 -0.120 0.000 0.936 190 K CA -0.631 55.592 56.287 -0.108 0.000 0.801 190 K CB 2.492 34.934 32.500 -0.097 0.000 1.139 190 K HN 0.393 nan 8.250 nan 0.000 0.424 191 I N 1.588 122.076 120.570 -0.136 0.000 2.460 191 I HA 0.483 4.650 4.170 -0.006 0.000 0.298 191 I C -0.227 175.814 176.117 -0.127 0.000 0.989 191 I CA -0.715 60.499 61.300 -0.144 0.000 1.173 191 I CB 1.881 39.768 38.000 -0.188 0.000 1.338 191 I HN 0.590 nan 8.210 nan 0.000 0.456 192 A N 3.329 126.073 122.820 -0.126 0.000 2.393 192 A HA 0.584 4.901 4.320 -0.006 0.000 0.306 192 A C -0.461 176.989 177.584 -0.223 0.000 1.050 192 A CA -0.403 51.542 52.037 -0.154 0.000 0.724 192 A CB 0.912 19.851 19.000 -0.102 0.000 1.248 192 A HN 0.811 nan 8.150 nan 0.000 0.424 193 D N -0.296 119.815 120.400 -0.482 0.000 2.870 193 D HA -0.170 4.466 4.640 -0.006 0.000 0.228 193 D C -0.282 175.655 176.300 -0.605 0.000 1.147 193 D CA 1.257 54.694 54.000 -0.938 0.000 0.757 193 D CB -1.477 39.117 40.800 -0.343 0.000 1.091 193 D HN 0.554 nan 8.370 nan 0.000 0.429 194 F N 1.081 120.724 119.950 -0.513 0.000 2.571 194 F HA 0.358 4.881 4.527 -0.005 0.000 0.390 194 F C 1.682 177.453 175.800 -0.048 0.000 1.043 194 F CA 0.962 58.825 58.000 -0.227 0.000 1.164 194 F CB 0.003 38.907 39.000 -0.161 0.000 1.049 194 F HN 0.260 nan 8.300 nan 0.000 0.552 195 G N 5.169 113.910 108.800 -0.099 0.000 2.199 195 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.254 195 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.254 195 G C 0.547 175.587 174.900 0.233 0.000 0.982 195 G CA 0.035 45.047 45.100 -0.147 0.000 0.632 195 G HN 0.623 nan 8.290 nan 0.000 0.529 196 F N 1.942 121.876 119.950 -0.026 0.000 2.480 196 F HA 0.412 4.935 4.527 -0.006 0.000 0.319 196 F C 1.649 177.429 175.800 -0.034 0.000 1.230 196 F CA -0.190 57.799 58.000 -0.020 0.000 1.285 196 F CB 0.587 39.585 39.000 -0.003 0.000 1.208 196 F HN 0.282 nan 8.300 nan 0.000 0.579 197 S N 1.015 116.773 115.700 0.096 0.000 2.601 197 S HA 0.026 4.493 4.470 -0.006 0.000 0.271 197 S C 0.950 175.510 174.600 -0.067 0.000 1.305 197 S CA -0.739 57.431 58.200 -0.050 0.000 1.022 197 S CB 1.002 64.087 63.200 -0.191 0.000 0.940 197 S HN 0.715 nan 8.310 nan 0.000 0.525 198 N N 1.746 120.383 118.700 -0.104 0.000 2.258 198 N HA -0.271 4.466 4.740 -0.006 0.000 0.187 198 N C 1.271 176.668 175.510 -0.187 0.000 1.012 198 N CA 1.670 54.659 53.050 -0.102 0.000 0.870 198 N CB -0.548 37.875 38.487 -0.106 0.000 0.977 198 N HN 0.874 nan 8.380 nan 0.000 0.434 199 E N 0.165 120.122 120.200 -0.404 0.000 2.051 199 E HA -0.070 4.277 4.350 -0.006 0.000 0.192 199 E C 0.356 176.599 176.600 -0.596 0.000 0.991 199 E CA 1.139 57.083 56.400 -0.759 0.000 0.799 199 E CB -0.086 28.865 29.700 -1.248 0.000 0.748 199 E HN 0.497 nan 8.360 nan 0.000 0.449 200 F N 0.048 119.947 119.950 -0.084 0.000 2.750 200 F HA 0.208 4.732 4.527 -0.005 0.000 0.297 200 F C 0.555 176.374 175.800 0.032 0.000 1.138 200 F CA -0.561 57.428 58.000 -0.019 0.000 1.346 200 F CB 0.849 39.815 39.000 -0.056 0.000 0.965 200 F HN -0.178 nan 8.300 nan 0.000 0.514 201 T N 1.209 115.845 114.554 0.137 0.000 2.907 201 T HA 0.310 4.657 4.350 -0.006 0.000 0.298 201 T C 0.142 174.912 174.700 0.117 0.000 1.017 201 T CA -0.173 61.997 62.100 0.117 0.000 1.118 201 T CB 0.869 69.781 68.868 0.072 0.000 0.948 201 T HN -0.111 nan 8.240 nan 0.000 0.531 202 V N 5.002 124.978 119.914 0.104 0.000 2.583 202 V HA 0.444 4.560 4.120 -0.006 0.000 0.287 202 V C 1.479 177.626 176.094 0.088 0.000 1.051 202 V CA -0.107 62.250 62.300 0.094 0.000 1.010 202 V CB 0.996 32.871 31.823 0.086 0.000 0.988 202 V HN 1.139 nan 8.190 nan 0.000 0.478 203 G N 3.790 112.642 108.800 0.087 0.000 2.905 203 G HA2 0.002 3.958 3.960 -0.006 0.000 0.233 203 G HA3 0.002 3.958 3.960 -0.006 0.000 0.233 203 G C 0.311 175.264 174.900 0.088 0.000 1.243 203 G CA 0.664 45.815 45.100 0.084 0.000 0.856 203 G HN 1.362 nan 8.290 nan 0.000 0.594 204 N N -2.575 116.181 118.700 0.093 0.000 2.092 204 N HA -0.057 4.679 4.740 -0.006 0.000 0.218 204 N C 1.037 176.612 175.510 0.108 0.000 1.428 204 N CA 0.433 53.542 53.050 0.099 0.000 0.961 204 N CB 0.009 38.556 38.487 0.099 0.000 1.148 204 N HN 0.446 nan 8.380 nan 0.000 0.586 205 K N 0.840 121.314 120.400 0.123 0.000 2.440 205 K HA -0.345 3.972 4.320 -0.006 0.000 0.196 205 K C 1.315 178.009 176.600 0.157 0.000 0.753 205 K CA 2.464 58.850 56.287 0.166 0.000 1.072 205 K CB -1.287 31.261 32.500 0.080 0.000 1.177 205 K HN 0.424 nan 8.250 nan 0.000 0.608 206 L N 0.921 122.189 121.223 0.075 0.000 2.021 206 L HA -0.288 4.049 4.340 -0.006 0.000 0.215 206 L C 2.396 179.277 176.870 0.018 0.000 1.074 206 L CA 2.390 57.245 54.840 0.025 0.000 0.760 206 L CB -0.364 41.683 42.059 -0.021 0.000 0.889 206 L HN 0.385 nan 8.230 nan 0.000 0.433 207 D N -1.182 119.260 120.400 0.071 0.000 2.117 207 D HA -0.171 4.465 4.640 -0.006 0.000 0.198 207 D C 1.362 177.663 176.300 0.002 0.000 0.982 207 D CA 1.680 55.715 54.000 0.059 0.000 0.828 207 D CB 0.155 41.045 40.800 0.151 0.000 0.967 207 D HN 0.440 nan 8.370 nan 0.000 0.464 208 T N -3.138 111.449 114.554 0.054 0.000 3.296 208 T HA 0.142 4.488 4.350 -0.006 0.000 0.285 208 T C 0.806 175.542 174.700 0.060 0.000 1.014 208 T CA -0.666 61.452 62.100 0.031 0.000 0.920 208 T CB -0.695 68.189 68.868 0.026 0.000 1.143 208 T HN 0.062 nan 8.240 nan 0.000 0.522 209 F N 0.722 120.654 119.950 -0.031 0.000 2.456 209 F HA 0.350 4.875 4.527 -0.005 0.000 0.298 209 F C 1.491 177.283 175.800 -0.014 0.000 1.104 209 F CA -0.341 57.650 58.000 -0.015 0.000 1.435 209 F CB 0.244 39.238 39.000 -0.010 0.000 1.078 209 F HN 0.429 nan 8.300 nan 0.000 0.546 210 C N 0.480 119.791 119.300 0.019 0.000 3.144 210 C HA 0.539 4.996 4.460 -0.006 0.000 0.253 210 C C 1.276 176.256 174.990 -0.018 0.000 2.010 210 C CA 0.330 59.346 59.018 -0.004 0.000 1.698 210 C CB -1.174 26.633 27.740 0.111 0.000 3.346 210 C HN 0.889 nan 8.230 nan 0.000 0.449 211 G N 1.984 110.752 108.800 -0.053 0.000 5.452 211 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.310 211 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.310 211 G C 0.291 175.152 174.900 -0.066 0.000 1.392 211 G CA 0.499 45.569 45.100 -0.049 0.000 0.942 211 G HN 0.771 nan 8.290 nan 0.000 0.776 212 S N 4.486 120.147 115.700 -0.066 0.000 2.480 212 S HA 0.627 5.093 4.470 -0.006 0.000 0.286 212 S C -2.124 172.374 174.600 -0.170 0.000 1.180 212 S CA -0.578 57.506 58.200 -0.194 0.000 1.075 212 S CB 2.239 65.156 63.200 -0.471 0.000 0.996 212 S HN 0.641 nan 8.310 nan 0.000 0.487 213 P HA 0.207 nan 4.420 nan 0.000 0.274 213 P C -2.102 174.927 177.300 -0.452 0.000 1.231 213 P CA -1.644 61.158 63.100 -0.496 0.000 0.790 213 P CB 0.081 31.234 31.700 -0.912 0.000 0.951 214 P HA -0.102 nan 4.420 nan 0.000 0.234 214 P C 0.457 177.818 177.300 0.102 0.000 1.167 214 P CA 1.273 64.360 63.100 -0.021 0.000 0.763 214 P CB -0.402 31.304 31.700 0.011 0.000 0.835 215 Y N -1.926 118.483 120.300 0.181 0.000 2.571 215 Y HA 0.679 5.225 4.550 -0.006 0.000 0.275 215 Y C 0.774 176.876 175.900 0.335 0.000 1.179 215 Y CA -1.922 56.330 58.100 0.252 0.000 1.242 215 Y CB -0.962 37.597 38.460 0.165 0.000 1.126 215 Y HN -0.133 nan 8.280 nan 0.000 0.524 216 A N 1.230 124.211 122.820 0.269 0.000 2.303 216 A HA 0.833 5.150 4.320 -0.006 0.000 0.317 216 A C 0.228 177.874 177.584 0.102 0.000 1.149 216 A CA -0.376 51.741 52.037 0.132 0.000 0.822 216 A CB 0.274 19.115 19.000 -0.265 0.000 1.131 216 A HN 0.545 nan 8.150 nan 0.000 0.493 217 A N 2.717 125.459 122.820 -0.130 0.000 2.371 217 A HA 0.596 4.913 4.320 -0.006 0.000 0.257 217 A C -1.453 175.830 177.584 -0.502 0.000 1.089 217 A CA -1.377 50.250 52.037 -0.684 0.000 0.794 217 A CB -0.208 18.544 19.000 -0.413 0.000 1.029 217 A HN 0.562 nan 8.150 nan 0.000 0.488 218 P HA -0.283 nan 4.420 nan 0.000 0.217 218 P C 1.380 178.583 177.300 -0.162 0.000 1.158 218 P CA 2.046 64.909 63.100 -0.395 0.000 0.887 218 P CB 0.061 31.447 31.700 -0.524 0.000 0.792 219 E N 0.226 120.296 120.200 -0.217 0.000 2.150 219 E HA -0.152 4.195 4.350 -0.006 0.000 0.193 219 E C 1.972 178.516 176.600 -0.093 0.000 0.985 219 E CA 1.182 57.507 56.400 -0.126 0.000 0.814 219 E CB -1.320 28.306 29.700 -0.123 0.000 0.752 219 E HN 0.281 nan 8.360 nan 0.000 0.466 220 L N -0.494 120.649 121.223 -0.133 0.000 2.141 220 L HA -0.071 4.266 4.340 -0.006 0.000 0.209 220 L C 2.518 179.277 176.870 -0.185 0.000 1.094 220 L CA 0.963 55.709 54.840 -0.157 0.000 0.763 220 L CB -0.521 41.423 42.059 -0.192 0.000 0.908 220 L HN -0.043 nan 8.230 nan 0.000 0.437 221 F N 0.439 120.320 119.950 -0.115 0.000 2.146 221 F HA -0.154 4.369 4.527 -0.007 0.000 0.298 221 F C 2.441 178.189 175.800 -0.086 0.000 1.096 221 F CA 1.105 59.044 58.000 -0.101 0.000 1.275 221 F CB -0.437 38.484 39.000 -0.130 0.000 1.008 221 F HN 0.059 nan 8.300 nan 0.000 0.480 222 Q N 0.159 120.021 119.800 0.104 0.000 2.518 222 Q HA 0.049 4.386 4.340 -0.006 0.000 0.217 222 Q C 1.716 177.716 176.000 0.001 0.000 0.974 222 Q CA 0.563 56.384 55.803 0.029 0.000 0.971 222 Q CB -0.672 28.060 28.738 -0.009 0.000 0.988 222 Q HN 0.596 nan 8.270 nan 0.000 0.536 223 G N 1.082 109.878 108.800 -0.007 0.000 2.205 223 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.269 223 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.269 223 G C 0.004 174.889 174.900 -0.025 0.000 0.977 223 G CA 0.382 45.469 45.100 -0.022 0.000 0.652 223 G HN 0.219 nan 8.290 nan 0.000 0.539 224 K N 0.949 121.331 120.400 -0.030 0.000 2.489 224 K HA 0.347 4.664 4.320 -0.006 0.000 0.278 224 K C 0.984 177.575 176.600 -0.014 0.000 1.000 224 K CA -0.024 56.245 56.287 -0.029 0.000 1.012 224 K CB 0.641 33.115 32.500 -0.044 0.000 0.903 224 K HN 0.476 nan 8.250 nan 0.000 0.485 225 K N 3.377 123.779 120.400 0.002 0.000 2.168 225 K HA 0.035 4.351 4.320 -0.006 0.000 0.258 225 K C -0.528 176.117 176.600 0.075 0.000 1.010 225 K CA -0.319 55.993 56.287 0.042 0.000 0.929 225 K CB 0.169 32.695 32.500 0.043 0.000 0.998 225 K HN 0.526 nan 8.250 nan 0.000 0.479 226 Y N 1.811 122.115 120.300 0.006 0.000 2.683 226 Y HA 0.001 4.547 4.550 -0.006 0.000 0.340 226 Y C -0.126 175.787 175.900 0.022 0.000 1.245 226 Y CA 1.124 59.237 58.100 0.021 0.000 1.485 226 Y CB 0.500 38.989 38.460 0.049 0.000 1.328 226 Y HN 0.854 nan 8.280 nan 0.000 0.603 227 D N 2.425 122.387 120.400 -0.729 0.000 3.216 227 D HA 0.453 5.090 4.640 -0.006 0.000 0.348 227 D C -0.077 175.882 176.300 -0.568 0.000 1.407 227 D CA 0.312 54.027 54.000 -0.475 0.000 0.744 227 D CB 0.116 40.782 40.800 -0.223 0.000 1.264 227 D HN 0.977 nan 8.370 nan 0.000 0.543 228 G N 0.571 108.811 108.800 -0.935 0.000 2.353 228 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.615 228 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.615 228 G C -2.437 172.254 174.900 -0.347 0.000 1.280 228 G CA -0.485 44.342 45.100 -0.455 0.000 1.000 228 G HN -0.104 nan 8.290 nan 0.000 0.516 229 P HA -0.039 nan 4.420 nan 0.000 0.218 229 P C 1.457 178.722 177.300 -0.058 0.000 1.146 229 P CA 1.767 64.748 63.100 -0.198 0.000 0.813 229 P CB 0.061 31.595 31.700 -0.277 0.000 0.778 230 E N -0.763 119.371 120.200 -0.109 0.000 2.118 230 E HA -0.124 4.223 4.350 -0.006 0.000 0.195 230 E C 1.923 178.547 176.600 0.041 0.000 0.992 230 E CA 1.009 57.391 56.400 -0.030 0.000 0.804 230 E CB -0.495 29.172 29.700 -0.055 0.000 0.741 230 E HN 0.056 nan 8.360 nan 0.000 0.458 231 V N 1.705 121.615 119.914 -0.007 0.000 2.358 231 V HA -0.238 3.879 4.120 -0.006 0.000 0.246 231 V C 1.569 177.831 176.094 0.279 0.000 1.047 231 V CA 1.817 64.184 62.300 0.112 0.000 1.035 231 V CB -0.461 31.401 31.823 0.064 0.000 0.658 231 V HN 0.217 nan 8.190 nan 0.000 0.452 232 D N 0.285 120.874 120.400 0.314 0.000 2.149 232 D HA -0.175 4.462 4.640 -0.006 0.000 0.194 232 D C 2.124 178.566 176.300 0.237 0.000 1.001 232 D CA 1.518 55.707 54.000 0.315 0.000 0.849 232 D CB -0.450 40.550 40.800 0.332 0.000 0.939 232 D HN 0.339 nan 8.370 nan 0.000 0.449 233 V N 0.640 120.681 119.914 0.212 0.000 2.427 233 V HA -0.181 3.936 4.120 -0.006 0.000 0.248 233 V C 2.131 178.373 176.094 0.246 0.000 1.051 233 V CA 1.214 63.628 62.300 0.190 0.000 1.048 233 V CB -0.460 31.454 31.823 0.151 0.000 0.666 233 V HN 0.401 nan 8.190 nan 0.000 0.456 234 W N 1.728 123.093 121.300 0.107 0.000 2.355 234 W HA -0.236 4.422 4.660 -0.003 0.000 0.309 234 W C 2.576 179.186 176.519 0.151 0.000 1.206 234 W CA 2.361 59.774 57.345 0.114 0.000 1.284 234 W CB -0.429 29.091 29.460 0.101 0.000 1.145 234 W HN 0.487 nan 8.180 nan 0.000 0.502 235 S N 0.694 116.651 115.700 0.428 0.000 2.423 235 S HA -0.181 4.285 4.470 -0.006 0.000 0.231 235 S C 1.763 176.478 174.600 0.192 0.000 1.014 235 S CA 0.948 59.356 58.200 0.347 0.000 0.965 235 S CB -0.888 62.519 63.200 0.343 0.000 0.785 235 S HN 0.118 nan 8.310 nan 0.000 0.495 236 L N 2.378 123.704 121.223 0.172 0.000 2.141 236 L HA 0.180 4.517 4.340 -0.006 0.000 0.209 236 L C 2.494 179.505 176.870 0.235 0.000 1.094 236 L CA 1.392 56.362 54.840 0.216 0.000 0.763 236 L CB -1.698 40.468 42.059 0.178 0.000 0.908 236 L HN 0.457 nan 8.230 nan 0.000 0.437 237 G N -1.649 107.178 108.800 0.046 0.000 2.403 237 G HA2 -0.121 3.836 3.960 -0.006 0.000 0.216 237 G HA3 -0.121 3.836 3.960 -0.006 0.000 0.216 237 G C 1.638 176.430 174.900 -0.180 0.000 1.154 237 G CA 0.856 45.866 45.100 -0.149 0.000 0.784 237 G HN 0.260 nan 8.290 nan 0.000 0.538 238 V N 1.333 121.174 119.914 -0.121 0.000 2.261 238 V HA -0.162 3.955 4.120 -0.006 0.000 0.246 238 V C 2.772 178.963 176.094 0.162 0.000 1.047 238 V CA 1.553 63.866 62.300 0.021 0.000 1.015 238 V CB -0.509 31.427 31.823 0.189 0.000 0.642 238 V HN 0.378 nan 8.190 nan 0.000 0.446 239 I N -0.413 120.278 120.570 0.202 0.000 2.113 239 I HA -0.340 3.827 4.170 -0.006 0.000 0.242 239 I C 2.466 178.586 176.117 0.005 0.000 1.064 239 I CA 1.845 63.231 61.300 0.143 0.000 1.320 239 I CB -0.382 37.707 38.000 0.149 0.000 1.028 239 I HN 0.291 nan 8.210 nan 0.000 0.406 240 L N -0.460 120.710 121.223 -0.090 0.000 2.027 240 L HA -0.265 4.072 4.340 -0.006 0.000 0.206 240 L C 2.687 179.385 176.870 -0.287 0.000 1.074 240 L CA 1.818 56.422 54.840 -0.394 0.000 0.745 240 L CB -0.575 40.983 42.059 -0.834 0.000 0.898 240 L HN 0.261 nan 8.230 nan 0.000 0.433 241 Y N 1.215 121.326 120.300 -0.315 0.000 2.151 241 Y HA -0.329 4.218 4.550 -0.005 0.000 0.284 241 Y C 2.824 178.632 175.900 -0.152 0.000 1.166 241 Y CA 2.618 60.556 58.100 -0.271 0.000 1.163 241 Y CB -0.264 38.004 38.460 -0.320 0.000 0.974 241 Y HN 0.406 nan 8.280 nan 0.000 0.511 242 T N -2.643 111.972 114.554 0.102 0.000 3.054 242 T HA -0.041 4.306 4.350 -0.006 0.000 0.259 242 T C 1.890 176.569 174.700 -0.034 0.000 1.092 242 T CA 0.942 63.108 62.100 0.110 0.000 1.121 242 T CB -0.608 68.422 68.868 0.269 0.000 0.912 242 T HN 0.375 nan 8.240 nan 0.000 0.489 243 L N 1.250 122.412 121.223 -0.102 0.000 2.109 243 L HA 0.101 4.437 4.340 -0.006 0.000 0.207 243 L C 2.829 179.656 176.870 -0.071 0.000 1.086 243 L CA 1.082 55.864 54.840 -0.096 0.000 0.760 243 L CB -0.207 41.795 42.059 -0.094 0.000 0.910 243 L HN 0.360 nan 8.230 nan 0.000 0.437 244 V N -3.450 116.381 119.914 -0.138 0.000 3.354 244 V HA 0.011 4.127 4.120 -0.006 0.000 0.258 244 V C 2.040 178.090 176.094 -0.072 0.000 1.159 244 V CA 1.334 63.569 62.300 -0.109 0.000 1.125 244 V CB 0.583 32.308 31.823 -0.162 0.000 0.774 244 V HN 0.451 nan 8.190 nan 0.000 0.464 245 S N -0.707 114.895 115.700 -0.163 0.000 2.506 245 S HA 0.386 4.853 4.470 -0.006 0.000 0.219 245 S C 1.874 176.486 174.600 0.019 0.000 1.031 245 S CA 1.059 59.211 58.200 -0.080 0.000 0.911 245 S CB 0.561 63.523 63.200 -0.396 0.000 0.812 245 S HN 1.822 nan 8.310 nan 0.000 0.497 246 G N 0.451 109.261 108.800 0.017 0.000 2.179 246 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.260 246 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.260 246 G C 0.145 175.106 174.900 0.101 0.000 0.977 246 G CA 0.333 45.467 45.100 0.058 0.000 0.641 246 G HN 0.788 nan 8.290 nan 0.000 0.533 247 S N -0.456 115.319 115.700 0.125 0.000 2.600 247 S HA 0.743 5.210 4.470 -0.006 0.000 0.300 247 S C 0.201 174.973 174.600 0.287 0.000 1.087 247 S CA -0.805 57.507 58.200 0.186 0.000 0.965 247 S CB 1.847 65.159 63.200 0.187 0.000 1.089 247 S HN 0.431 nan 8.310 nan 0.000 0.496 248 L N 3.378 124.732 121.223 0.219 0.000 2.456 248 L HA 0.216 4.552 4.340 -0.006 0.000 0.272 248 L C -1.098 175.720 176.870 -0.087 0.000 1.189 248 L CA -1.333 53.597 54.840 0.151 0.000 0.846 248 L CB 0.501 42.631 42.059 0.120 0.000 1.111 248 L HN 0.527 nan 8.230 nan 0.000 0.475 249 P HA -0.060 nan 4.420 nan 0.000 0.225 249 P C -0.251 176.384 177.300 -1.108 0.000 1.156 249 P CA 1.020 63.265 63.100 -1.427 0.000 0.787 249 P CB 0.248 30.738 31.700 -2.017 0.000 0.802 250 F N 0.060 119.928 119.950 -0.136 0.000 2.499 250 F HA 0.454 4.978 4.527 -0.004 0.000 0.333 250 F C 0.344 176.147 175.800 0.005 0.000 1.138 250 F CA -0.972 57.007 58.000 -0.035 0.000 0.945 250 F CB 1.342 40.355 39.000 0.022 0.000 1.181 250 F HN -0.289 nan 8.300 nan 0.000 0.435 251 D N 0.936 121.426 120.400 0.149 0.000 2.467 251 D HA 0.832 5.468 4.640 -0.006 0.000 0.245 251 D C -0.450 175.905 176.300 0.092 0.000 1.038 251 D CA -0.393 53.670 54.000 0.105 0.000 1.038 251 D CB 2.413 43.256 40.800 0.071 0.000 1.278 251 D HN 0.773 nan 8.370 nan 0.000 0.564 252 G N 0.306 109.151 108.800 0.076 0.000 2.498 252 G HA2 0.183 4.140 3.960 -0.006 0.000 0.301 252 G HA3 0.183 4.140 3.960 -0.006 0.000 0.301 252 G C -0.227 174.710 174.900 0.063 0.000 1.577 252 G CA -0.408 44.727 45.100 0.058 0.000 0.868 252 G HN 0.261 nan 8.290 nan 0.000 0.599 253 Q N -0.245 119.586 119.800 0.052 0.000 2.291 253 Q HA 0.072 4.408 4.340 -0.006 0.000 0.206 253 Q C 1.101 177.139 176.000 0.064 0.000 0.976 253 Q CA 1.887 57.725 55.803 0.058 0.000 0.875 253 Q CB 0.001 28.765 28.738 0.044 0.000 0.927 253 Q HN 0.843 nan 8.270 nan 0.000 0.450 254 N N -3.542 115.188 118.700 0.050 0.000 3.020 254 N HA 0.153 4.890 4.740 -0.006 0.000 0.248 254 N C -0.214 175.317 175.510 0.034 0.000 1.480 254 N CA -0.664 52.410 53.050 0.040 0.000 0.874 254 N CB 0.144 38.644 38.487 0.022 0.000 1.433 254 N HN -0.130 nan 8.380 nan 0.000 0.530 255 L N -0.105 121.136 121.223 0.031 0.000 2.043 255 L HA -0.059 4.278 4.340 -0.006 0.000 0.212 255 L C 2.637 179.513 176.870 0.010 0.000 1.075 255 L CA 2.897 57.764 54.840 0.044 0.000 0.752 255 L CB -1.191 40.899 42.059 0.052 0.000 0.891 255 L HN 0.852 nan 8.230 nan 0.000 0.432 256 K N -0.567 119.830 120.400 -0.005 0.000 2.063 256 K HA -0.243 4.073 4.320 -0.006 0.000 0.208 256 K C 2.157 178.726 176.600 -0.053 0.000 1.048 256 K CA 1.953 58.223 56.287 -0.029 0.000 0.928 256 K CB -1.060 31.429 32.500 -0.019 0.000 0.713 256 K HN 0.681 nan 8.250 nan 0.000 0.442 257 E N -0.330 119.853 120.200 -0.030 0.000 2.107 257 E HA -0.014 4.333 4.350 -0.006 0.000 0.191 257 E C 2.124 178.693 176.600 -0.051 0.000 0.982 257 E CA 0.592 56.976 56.400 -0.028 0.000 0.809 257 E CB -0.027 29.675 29.700 0.002 0.000 0.756 257 E HN 0.506 nan 8.360 nan 0.000 0.459 258 L N 1.008 122.199 121.223 -0.054 0.000 1.994 258 L HA -0.197 4.140 4.340 -0.006 0.000 0.208 258 L C 2.923 179.594 176.870 -0.332 0.000 1.071 258 L CA 1.341 56.126 54.840 -0.092 0.000 0.745 258 L CB -0.340 41.713 42.059 -0.010 0.000 0.892 258 L HN 0.138 nan 8.230 nan 0.000 0.431 259 R N 0.218 120.451 120.500 -0.444 0.000 2.105 259 R HA -0.274 4.062 4.340 -0.006 0.000 0.239 259 R C 2.041 178.030 176.300 -0.518 0.000 1.135 259 R CA 2.117 57.727 56.100 -0.817 0.000 0.967 259 R CB -0.265 29.755 30.300 -0.467 0.000 0.861 259 R HN 0.472 nan 8.270 nan 0.000 0.442 260 E N -0.100 119.934 120.200 -0.276 0.000 2.110 260 E HA -0.215 4.131 4.350 -0.006 0.000 0.193 260 E C 2.078 178.587 176.600 -0.151 0.000 0.988 260 E CA 1.256 57.551 56.400 -0.175 0.000 0.804 260 E CB 0.095 29.737 29.700 -0.096 0.000 0.745 260 E HN 0.177 nan 8.360 nan 0.000 0.458 261 R N -0.678 119.743 120.500 -0.132 0.000 2.100 261 R HA 0.035 4.372 4.340 -0.006 0.000 0.220 261 R C 2.189 178.435 176.300 -0.090 0.000 1.091 261 R CA 0.752 56.855 56.100 0.006 0.000 0.986 261 R CB -0.086 30.288 30.300 0.124 0.000 0.888 261 R HN 0.048 nan 8.270 nan 0.000 0.444 262 V N 1.025 120.716 119.914 -0.372 0.000 2.287 262 V HA -0.271 3.845 4.120 -0.006 0.000 0.248 262 V C 2.127 177.951 176.094 -0.450 0.000 1.053 262 V CA 1.859 63.742 62.300 -0.694 0.000 1.027 262 V CB -0.442 30.990 31.823 -0.653 0.000 0.646 262 V HN 0.303 nan 8.190 nan 0.000 0.447 263 L N -0.478 120.529 121.223 -0.361 0.000 2.201 263 L HA -0.156 4.181 4.340 -0.006 0.000 0.212 263 L C 2.660 179.459 176.870 -0.119 0.000 1.105 263 L CA 1.572 56.273 54.840 -0.233 0.000 0.775 263 L CB -0.551 41.392 42.059 -0.193 0.000 0.913 263 L HN 0.277 nan 8.230 nan 0.000 0.440 264 R N 0.414 120.869 120.500 -0.075 0.000 2.090 264 R HA -0.076 4.261 4.340 -0.006 0.000 0.228 264 R C 1.694 178.058 176.300 0.107 0.000 1.110 264 R CA 1.140 57.251 56.100 0.019 0.000 0.973 264 R CB -0.169 30.156 30.300 0.041 0.000 0.869 264 R HN 0.333 nan 8.270 nan 0.000 0.440 265 G N -1.092 107.801 108.800 0.154 0.000 2.196 265 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.268 265 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.268 265 G C 0.176 175.420 174.900 0.573 0.000 0.975 265 G CA 0.888 46.240 45.100 0.420 0.000 0.648 265 G HN 0.729 nan 8.290 nan 0.000 0.538 266 K N -0.399 120.223 120.400 0.369 0.000 2.326 266 K HA 0.665 4.982 4.320 -0.006 0.000 0.275 266 K C -0.203 176.526 176.600 0.215 0.000 1.018 266 K CA 0.458 56.853 56.287 0.180 0.000 0.962 266 K CB 0.200 32.745 32.500 0.074 0.000 0.953 266 K HN 1.779 nan 8.250 nan 0.000 0.475 267 Y N -1.076 119.195 120.300 -0.048 0.000 2.552 267 Y HA 0.605 5.152 4.550 -0.006 0.000 0.337 267 Y C -0.292 175.526 175.900 -0.136 0.000 1.094 267 Y CA -1.708 56.230 58.100 -0.270 0.000 1.028 267 Y CB 1.213 39.257 38.460 -0.692 0.000 1.321 267 Y HN 0.496 nan 8.280 nan 0.000 0.456 268 R N 3.183 123.699 120.500 0.026 0.000 2.438 268 R HA 0.320 4.656 4.340 -0.006 0.000 0.287 268 R C -0.701 175.682 176.300 0.139 0.000 1.077 268 R CA -0.503 55.626 56.100 0.048 0.000 1.034 268 R CB 0.907 31.255 30.300 0.079 0.000 0.993 268 R HN 0.650 nan 8.270 nan 0.000 0.459 269 I N 5.146 125.717 120.570 0.002 0.000 2.325 269 I HA 0.221 4.388 4.170 -0.006 0.000 0.291 269 I C -1.827 174.206 176.117 -0.138 0.000 1.019 269 I CA -3.007 58.267 61.300 -0.043 0.000 1.302 269 I CB 0.637 38.581 38.000 -0.094 0.000 1.401 269 I HN 0.204 nan 8.210 nan 0.000 0.485 270 P HA 0.056 nan 4.420 nan 0.000 0.268 270 P C 0.934 177.915 177.300 -0.532 0.000 1.205 270 P CA -0.251 62.544 63.100 -0.510 0.000 0.771 270 P CB 0.275 31.282 31.700 -1.154 0.000 0.858 271 F N 2.092 121.904 119.950 -0.231 0.000 2.192 271 F HA -0.227 4.297 4.527 -0.006 0.000 0.301 271 F C 1.584 177.319 175.800 -0.110 0.000 1.079 271 F CA 0.881 58.819 58.000 -0.104 0.000 1.303 271 F CB -1.579 37.429 39.000 0.015 0.000 1.024 271 F HN 0.362 nan 8.300 nan 0.000 0.494 272 Y N -0.556 118.961 120.300 -1.306 0.000 2.511 272 Y HA 0.324 4.871 4.550 -0.006 0.000 0.279 272 Y C 1.238 176.897 175.900 -0.402 0.000 1.157 272 Y CA -1.062 56.490 58.100 -0.912 0.000 1.300 272 Y CB -1.024 36.793 38.460 -1.072 0.000 1.052 272 Y HN 0.169 nan 8.280 nan 0.000 0.529 273 M N 2.702 121.845 119.600 -0.762 0.000 2.239 273 M HA 0.150 4.626 4.480 -0.006 0.000 0.348 273 M C 0.382 176.553 176.300 -0.216 0.000 1.239 273 M CA 0.015 55.056 55.300 -0.433 0.000 1.114 273 M CB 0.577 32.882 32.600 -0.491 0.000 1.641 273 M HN 0.453 nan 8.290 nan 0.000 0.453 274 S N 2.204 117.844 115.700 -0.100 0.000 2.593 274 S HA 0.086 4.553 4.470 -0.006 0.000 0.269 274 S C 1.169 175.743 174.600 -0.043 0.000 1.334 274 S CA -0.180 58.009 58.200 -0.018 0.000 1.015 274 S CB 1.108 64.365 63.200 0.095 0.000 0.912 274 S HN 0.867 nan 8.310 nan 0.000 0.541 275 T N -0.653 113.897 114.554 -0.007 0.000 2.821 275 T HA -0.151 4.196 4.350 -0.006 0.000 0.267 275 T C 1.047 175.747 174.700 0.001 0.000 1.046 275 T CA 1.630 63.721 62.100 -0.014 0.000 1.139 275 T CB -0.813 68.054 68.868 -0.001 0.000 0.871 275 T HN 0.569 nan 8.240 nan 0.000 0.454 276 D N 0.582 121.021 120.400 0.065 0.000 2.103 276 D HA -0.106 4.531 4.640 -0.006 0.000 0.190 276 D C 2.365 178.669 176.300 0.006 0.000 0.997 276 D CA 1.406 55.487 54.000 0.135 0.000 0.833 276 D CB -1.178 39.807 40.800 0.309 0.000 0.961 276 D HN 0.518 nan 8.370 nan 0.000 0.447 277 C N 1.062 120.260 119.300 -0.170 0.000 2.403 277 C HA -0.135 4.321 4.460 -0.006 0.000 0.279 277 C C 2.477 177.209 174.990 -0.431 0.000 1.269 277 C CA 1.294 59.867 59.018 -0.741 0.000 1.774 277 C CB -1.001 26.263 27.740 -0.793 0.000 1.993 277 C HN 0.341 nan 8.230 nan 0.000 0.496 278 E N -0.130 119.937 120.200 -0.222 0.000 2.112 278 E HA -0.143 4.204 4.350 -0.006 0.000 0.190 278 E C 1.893 178.447 176.600 -0.077 0.000 0.979 278 E CA 1.150 57.468 56.400 -0.136 0.000 0.814 278 E CB -0.286 29.356 29.700 -0.096 0.000 0.762 278 E HN 0.766 nan 8.360 nan 0.000 0.460 279 N N 0.597 119.260 118.700 -0.061 0.000 2.171 279 N HA -0.099 4.638 4.740 -0.006 0.000 0.184 279 N C 2.107 177.607 175.510 -0.017 0.000 1.021 279 N CA 0.490 53.530 53.050 -0.017 0.000 0.854 279 N CB -0.002 38.490 38.487 0.009 0.000 0.994 279 N HN 0.136 nan 8.380 nan 0.000 0.426 280 L N 1.452 122.641 121.223 -0.057 0.000 1.997 280 L HA -0.236 4.101 4.340 -0.006 0.000 0.216 280 L C 2.004 178.822 176.870 -0.087 0.000 1.074 280 L CA 1.480 56.280 54.840 -0.066 0.000 0.763 280 L CB -0.326 41.626 42.059 -0.180 0.000 0.890 280 L HN 0.280 nan 8.230 nan 0.000 0.434 281 L N -0.435 120.699 121.223 -0.149 0.000 2.127 281 L HA -0.261 4.076 4.340 -0.006 0.000 0.211 281 L C 2.441 179.328 176.870 0.029 0.000 1.089 281 L CA 1.261 56.039 54.840 -0.103 0.000 0.757 281 L CB -0.422 41.587 42.059 -0.083 0.000 0.899 281 L HN 0.266 nan 8.230 nan 0.000 0.434 282 K N 0.019 120.453 120.400 0.056 0.000 2.442 282 K HA -0.129 4.188 4.320 -0.006 0.000 0.198 282 K C 1.628 178.276 176.600 0.081 0.000 1.044 282 K CA 0.886 57.226 56.287 0.088 0.000 0.948 282 K CB 0.118 32.652 32.500 0.056 0.000 0.762 282 K HN 0.303 nan 8.250 nan 0.000 0.472 283 K N -0.371 120.066 120.400 0.061 0.000 2.353 283 K HA 0.144 4.461 4.320 -0.006 0.000 0.195 283 K C 1.236 177.887 176.600 0.084 0.000 1.031 283 K CA 0.172 56.503 56.287 0.073 0.000 1.079 283 K CB 0.602 33.144 32.500 0.069 0.000 0.857 283 K HN 0.039 nan 8.250 nan 0.000 0.535 284 L N -0.098 121.157 121.223 0.054 0.000 2.515 284 L HA 0.185 4.521 4.340 -0.006 0.000 0.202 284 L C 0.800 177.684 176.870 0.022 0.000 1.056 284 L CA 0.024 54.895 54.840 0.052 0.000 0.847 284 L CB 0.111 42.175 42.059 0.008 0.000 1.131 284 L HN -0.033 nan 8.230 nan 0.000 0.484 285 L N 2.745 123.890 121.223 -0.130 0.000 2.399 285 L HA 0.285 4.622 4.340 -0.006 0.000 0.257 285 L C -0.606 176.388 176.870 0.208 0.000 1.236 285 L CA -0.208 54.423 54.840 -0.349 0.000 1.144 285 L CB 0.638 42.262 42.059 -0.724 0.000 1.379 285 L HN -0.006 nan 8.230 nan 0.000 0.414 286 V N 3.165 123.331 119.914 0.419 0.000 2.444 286 V HA 0.240 4.357 4.120 -0.006 0.000 0.294 286 V C 1.019 177.370 176.094 0.428 0.000 1.022 286 V CA -0.418 62.105 62.300 0.371 0.000 0.850 286 V CB 1.959 33.911 31.823 0.216 0.000 0.992 286 V HN 0.608 nan 8.190 nan 0.000 0.426 287 L N 3.880 125.297 121.223 0.323 0.000 2.064 287 L HA -0.112 4.225 4.340 -0.006 0.000 0.216 287 L C 1.343 178.223 176.870 0.017 0.000 1.077 287 L CA 1.636 56.540 54.840 0.107 0.000 0.766 287 L CB -0.150 41.952 42.059 0.072 0.000 0.890 287 L HN 0.781 nan 8.230 nan 0.000 0.435 288 N N -0.496 118.238 118.700 0.057 0.000 2.426 288 N HA 0.117 4.853 4.740 -0.006 0.000 0.257 288 N C -1.886 173.644 175.510 0.033 0.000 1.002 288 N CA -2.014 51.049 53.050 0.021 0.000 0.942 288 N CB 1.647 40.150 38.487 0.027 0.000 1.112 288 N HN -0.202 nan 8.380 nan 0.000 0.499 289 P HA -0.123 nan 4.420 nan 0.000 0.217 289 P C 1.155 178.466 177.300 0.019 0.000 1.148 289 P CA 1.280 64.384 63.100 0.007 0.000 0.828 289 P CB 0.057 31.735 31.700 -0.037 0.000 0.783 290 I N -4.469 116.107 120.570 0.009 0.000 3.578 290 I HA 0.116 4.283 4.170 -0.006 0.000 0.295 290 I C 1.525 177.657 176.117 0.025 0.000 1.280 290 I CA 1.012 62.317 61.300 0.008 0.000 1.347 290 I CB -0.370 37.629 38.000 -0.002 0.000 1.051 290 I HN -0.256 nan 8.210 nan 0.000 0.460 291 K N 1.203 121.628 120.400 0.041 0.000 2.393 291 K HA 0.238 4.555 4.320 -0.006 0.000 0.193 291 K C 0.454 177.098 176.600 0.072 0.000 1.026 291 K CA -0.136 56.183 56.287 0.053 0.000 1.064 291 K CB 0.286 32.821 32.500 0.057 0.000 0.833 291 K HN 0.328 nan 8.250 nan 0.000 0.521 292 R N 0.317 120.867 120.500 0.084 0.000 2.679 292 R HA 0.155 4.492 4.340 -0.006 0.000 0.269 292 R C 0.696 177.041 176.300 0.075 0.000 1.076 292 R CA -0.085 56.075 56.100 0.101 0.000 1.160 292 R CB 0.092 30.470 30.300 0.130 0.000 1.054 292 R HN 0.043 nan 8.270 nan 0.000 0.507 293 G N 0.464 109.312 108.800 0.080 0.000 2.636 293 G HA2 0.153 4.109 3.960 -0.006 0.000 0.246 293 G HA3 0.153 4.109 3.960 -0.006 0.000 0.246 293 G C -0.062 174.874 174.900 0.060 0.000 1.216 293 G CA -0.550 44.591 45.100 0.068 0.000 0.854 293 G HN 0.610 nan 8.290 nan 0.000 0.572 294 S N 0.083 115.811 115.700 0.045 0.000 2.713 294 S HA 0.350 4.816 4.470 -0.006 0.000 0.283 294 S C 1.552 176.177 174.600 0.043 0.000 1.161 294 S CA -0.904 57.315 58.200 0.032 0.000 0.999 294 S CB 1.398 64.608 63.200 0.016 0.000 1.039 294 S HN 0.406 nan 8.310 nan 0.000 0.548 295 L N 0.308 121.551 121.223 0.033 0.000 2.013 295 L HA -0.171 4.166 4.340 -0.006 0.000 0.212 295 L C 2.600 179.496 176.870 0.043 0.000 1.073 295 L CA 1.694 56.557 54.840 0.039 0.000 0.753 295 L CB -0.830 41.255 42.059 0.043 0.000 0.890 295 L HN 0.662 nan 8.230 nan 0.000 0.432 296 E N -0.091 120.132 120.200 0.040 0.000 2.072 296 E HA -0.208 4.139 4.350 -0.006 0.000 0.191 296 E C 2.231 178.858 176.600 0.046 0.000 0.985 296 E CA 0.952 57.377 56.400 0.042 0.000 0.801 296 E CB -0.189 29.532 29.700 0.036 0.000 0.750 296 E HN 0.463 nan 8.360 nan 0.000 0.452 297 Q N -0.112 119.716 119.800 0.046 0.000 2.050 297 Q HA -0.139 4.197 4.340 -0.006 0.000 0.202 297 Q C 1.954 177.998 176.000 0.073 0.000 0.980 297 Q CA 1.072 56.907 55.803 0.054 0.000 0.840 297 Q CB -0.107 28.663 28.738 0.052 0.000 0.898 297 Q HN 0.241 nan 8.270 nan 0.000 0.424 298 I N 0.524 121.145 120.570 0.086 0.000 2.208 298 I HA -0.271 3.896 4.170 -0.006 0.000 0.245 298 I C 2.184 178.373 176.117 0.120 0.000 1.097 298 I CA 1.590 62.965 61.300 0.124 0.000 1.363 298 I CB -1.048 37.031 38.000 0.132 0.000 1.051 298 I HN 0.379 nan 8.210 nan 0.000 0.413 299 M N -0.046 119.602 119.600 0.080 0.000 2.260 299 M HA -0.222 4.254 4.480 -0.006 0.000 0.261 299 M C 1.610 177.949 176.300 0.065 0.000 1.066 299 M CA 1.554 56.892 55.300 0.064 0.000 1.082 299 M CB -0.414 32.213 32.600 0.044 0.000 1.388 299 M HN -0.025 nan 8.290 nan 0.000 0.419 300 K N 0.507 120.948 120.400 0.068 0.000 2.444 300 K HA 0.065 4.382 4.320 -0.006 0.000 0.193 300 K C -0.215 176.434 176.600 0.082 0.000 1.024 300 K CA 0.105 56.429 56.287 0.063 0.000 1.077 300 K CB -0.527 32.004 32.500 0.052 0.000 0.833 300 K HN 0.296 nan 8.250 nan 0.000 0.517 301 D N -0.231 120.237 120.400 0.113 0.000 2.419 301 D HA -0.051 4.586 4.640 -0.006 0.000 0.236 301 D C 1.338 177.725 176.300 0.145 0.000 1.165 301 D CA 0.183 54.267 54.000 0.139 0.000 0.882 301 D CB 0.864 41.778 40.800 0.189 0.000 1.201 301 D HN -0.012 nan 8.370 nan 0.000 0.443 302 R N 2.517 123.104 120.500 0.145 0.000 2.061 302 R HA -0.137 4.199 4.340 -0.006 0.000 0.230 302 R C 1.945 178.344 176.300 0.165 0.000 1.140 302 R CA 1.336 57.513 56.100 0.129 0.000 0.940 302 R CB -0.556 29.813 30.300 0.114 0.000 0.839 302 R HN 0.808 nan 8.270 nan 0.000 0.429 303 W N 1.279 122.592 121.300 0.023 0.000 2.305 303 W HA -0.299 4.358 4.660 -0.005 0.000 0.308 303 W C 2.114 178.655 176.519 0.037 0.000 1.226 303 W CA 2.179 59.532 57.345 0.014 0.000 1.253 303 W CB -0.289 29.158 29.460 -0.022 0.000 1.146 303 W HN 0.169 nan 8.180 nan 0.000 0.507 304 M N 1.018 120.803 119.600 0.308 0.000 2.195 304 M HA -0.246 4.230 4.480 -0.006 0.000 0.260 304 M C 1.055 177.299 176.300 -0.093 0.000 1.066 304 M CA 1.983 57.364 55.300 0.135 0.000 1.089 304 M CB -0.500 32.237 32.600 0.228 0.000 1.377 304 M HN -0.001 nan 8.290 nan 0.000 0.411 305 N N -0.973 117.707 118.700 -0.033 0.000 2.197 305 N HA 0.129 4.865 4.740 -0.006 0.000 0.201 305 N C -0.475 175.091 175.510 0.092 0.000 1.148 305 N CA 0.026 53.086 53.050 0.016 0.000 0.883 305 N CB 0.514 39.020 38.487 0.031 0.000 1.012 305 N HN 0.126 nan 8.380 nan 0.000 0.507 306 V N 1.609 121.504 119.914 -0.031 0.000 2.644 306 V HA -0.057 4.060 4.120 -0.006 0.000 0.303 306 V C 1.526 177.593 176.094 -0.045 0.000 1.058 306 V CA 1.423 63.681 62.300 -0.069 0.000 1.228 306 V CB -0.328 31.382 31.823 -0.188 0.000 0.861 306 V HN 0.659 nan 8.190 nan 0.000 0.484 307 G N 4.182 112.920 108.800 -0.103 0.000 2.155 307 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.257 307 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.257 307 G C 0.271 174.904 174.900 -0.445 0.000 0.983 307 G CA 0.462 45.413 45.100 -0.248 0.000 0.676 307 G HN 1.041 nan 8.290 nan 0.000 0.528 308 H N -1.206 117.823 119.070 -0.069 0.000 2.885 308 H HA 0.256 4.809 4.556 -0.005 0.000 0.237 308 H C 1.271 176.579 175.328 -0.033 0.000 1.229 308 H CA 0.078 56.097 56.048 -0.048 0.000 0.947 308 H CB 0.484 30.217 29.762 -0.048 0.000 2.223 308 H HN 0.355 nan 8.280 nan 0.000 0.628 309 E N 1.299 121.533 120.200 0.056 0.000 2.284 309 E HA -0.214 4.133 4.350 -0.006 0.000 0.200 309 E C 1.538 178.157 176.600 0.032 0.000 1.008 309 E CA 1.764 58.186 56.400 0.036 0.000 0.829 309 E CB 0.258 29.965 29.700 0.011 0.000 0.744 309 E HN 0.627 nan 8.360 nan 0.000 0.491 310 E N -0.158 120.060 120.200 0.031 0.000 2.465 310 E HA -0.018 4.328 4.350 -0.006 0.000 0.209 310 E C 0.272 176.890 176.600 0.030 0.000 0.951 310 E CA 0.398 56.812 56.400 0.023 0.000 0.997 310 E CB -0.376 29.331 29.700 0.011 0.000 1.025 310 E HN 0.398 nan 8.360 nan 0.000 0.500 311 E N 1.489 121.719 120.200 0.049 0.000 3.269 311 E HA 0.249 4.596 4.350 -0.006 0.000 0.221 311 E C -0.767 175.865 176.600 0.052 0.000 1.113 311 E CA -0.707 55.723 56.400 0.050 0.000 1.385 311 E CB 0.049 29.784 29.700 0.058 0.000 1.345 311 E HN -0.123 nan 8.360 nan 0.000 0.435 312 E N 1.268 121.490 120.200 0.037 0.000 3.142 312 E HA -0.136 4.211 4.350 -0.006 0.000 0.276 312 E C -0.350 176.246 176.600 -0.006 0.000 0.887 312 E CA 0.105 56.515 56.400 0.017 0.000 0.975 312 E CB 0.341 30.054 29.700 0.021 0.000 0.937 312 E HN 0.519 nan 8.360 nan 0.000 0.516 313 L N 4.189 125.388 121.223 -0.040 0.000 2.483 313 L HA 0.222 4.559 4.340 -0.006 0.000 0.276 313 L C -0.316 176.559 176.870 0.007 0.000 1.213 313 L CA 0.967 55.785 54.840 -0.037 0.000 0.843 313 L CB 0.341 42.360 42.059 -0.066 0.000 1.107 313 L HN 0.566 nan 8.230 nan 0.000 0.487 314 K N 3.791 124.207 120.400 0.027 0.000 2.562 314 K HA 0.479 4.795 4.320 -0.006 0.000 0.267 314 K C -2.627 174.020 176.600 0.078 0.000 0.938 314 K CA -1.680 54.632 56.287 0.042 0.000 0.840 314 K CB 1.869 34.385 32.500 0.027 0.000 1.390 314 K HN 0.341 nan 8.250 nan 0.000 0.428 315 P HA -0.152 nan 4.420 nan 0.000 0.261 315 P C -1.237 176.173 177.300 0.184 0.000 1.165 315 P CA 0.283 63.472 63.100 0.149 0.000 0.759 315 P CB 0.092 31.863 31.700 0.119 0.000 0.772 316 Y N 3.592 123.970 120.300 0.130 0.000 2.457 316 Y HA 0.303 4.850 4.550 -0.006 0.000 0.341 316 Y C 0.635 176.594 175.900 0.097 0.000 1.240 316 Y CA 0.536 58.676 58.100 0.067 0.000 1.437 316 Y CB 0.574 39.052 38.460 0.030 0.000 1.328 316 Y HN 0.405 nan 8.280 nan 0.000 0.588 317 T N 2.892 116.916 114.554 -0.883 0.000 2.916 317 T HA 0.410 4.757 4.350 -0.006 0.000 0.298 317 T C -1.190 172.998 174.700 -0.854 0.000 1.031 317 T CA -1.061 60.713 62.100 -0.543 0.000 0.993 317 T CB 1.061 69.784 68.868 -0.243 0.000 1.045 317 T HN 0.711 nan 8.240 nan 0.000 0.454 318 E N 4.012 124.052 120.200 -0.266 0.000 2.344 318 E HA 0.332 4.679 4.350 -0.006 0.000 0.270 318 E C -1.831 174.700 176.600 -0.116 0.000 1.021 318 E CA -1.442 54.915 56.400 -0.072 0.000 0.887 318 E CB 0.456 30.254 29.700 0.162 0.000 0.997 318 E HN 0.567 nan 8.360 nan 0.000 0.429 319 P HA 0.085 nan 4.420 nan 0.000 0.279 319 P C -0.620 176.645 177.300 -0.058 0.000 1.252 319 P CA -0.503 62.549 63.100 -0.079 0.000 0.811 319 P CB 0.778 32.444 31.700 -0.057 0.000 1.035 320 D N 2.313 122.667 120.400 -0.078 0.000 2.525 320 D HA 0.042 4.678 4.640 -0.006 0.000 0.235 320 D C -1.502 174.696 176.300 -0.170 0.000 1.137 320 D CA -0.053 53.880 54.000 -0.111 0.000 0.868 320 D CB -0.083 40.655 40.800 -0.104 0.000 1.180 320 D HN 0.349 nan 8.370 nan 0.000 0.465 321 P HA 0.006 nan 4.420 nan 0.000 0.268 321 P C -0.348 176.622 177.300 -0.550 0.000 1.204 321 P CA -0.090 62.678 63.100 -0.554 0.000 0.768 321 P CB 0.748 31.743 31.700 -1.174 0.000 0.842 322 D N 2.712 122.932 120.400 -0.300 0.000 2.441 322 D HA 0.146 4.783 4.640 -0.006 0.000 0.221 322 D C 0.044 176.392 176.300 0.079 0.000 1.156 322 D CA -0.448 53.485 54.000 -0.112 0.000 0.896 322 D CB -0.469 40.362 40.800 0.051 0.000 1.028 322 D HN 0.275 nan 8.370 nan 0.000 0.509 323 F N 1.703 121.659 119.950 0.010 0.000 2.660 323 F HA 0.202 4.725 4.527 -0.006 0.000 0.302 323 F C 1.301 177.072 175.800 -0.049 0.000 1.103 323 F CA -0.468 57.442 58.000 -0.151 0.000 1.340 323 F CB 0.484 39.357 39.000 -0.212 0.000 1.048 323 F HN 0.116 nan 8.300 nan 0.000 0.551 324 N N 0.457 119.307 118.700 0.250 0.000 2.433 324 N HA -0.019 4.717 4.740 -0.006 0.000 0.270 324 N C -0.789 174.833 175.510 0.188 0.000 1.354 324 N CA 0.109 53.271 53.050 0.187 0.000 0.889 324 N CB 0.154 38.706 38.487 0.108 0.000 1.285 324 N HN 0.090 nan 8.380 nan 0.000 0.503 325 D N 1.181 121.747 120.400 0.276 0.000 2.338 325 D HA 0.007 4.643 4.640 -0.006 0.000 0.255 325 D C 1.418 177.798 176.300 0.134 0.000 1.237 325 D CA 0.170 54.263 54.000 0.155 0.000 0.883 325 D CB 1.168 42.021 40.800 0.088 0.000 1.087 325 D HN 0.241 nan 8.370 nan 0.000 0.485 326 T N 2.012 116.617 114.554 0.085 0.000 2.951 326 T HA -0.118 4.229 4.350 -0.006 0.000 0.268 326 T C 1.515 176.246 174.700 0.051 0.000 1.073 326 T CA 0.562 62.704 62.100 0.071 0.000 1.134 326 T CB 0.173 69.072 68.868 0.052 0.000 0.884 326 T HN 0.182 nan 8.240 nan 0.000 0.479 327 K N 1.717 122.132 120.400 0.026 0.000 2.002 327 K HA 0.081 4.397 4.320 -0.006 0.000 0.209 327 K C 2.588 179.188 176.600 -0.000 0.000 1.048 327 K CA 1.209 57.499 56.287 0.005 0.000 0.930 327 K CB -0.546 31.945 32.500 -0.015 0.000 0.714 327 K HN 0.421 nan 8.250 nan 0.000 0.438 328 R N 0.344 120.824 120.500 -0.034 0.000 2.081 328 R HA 0.022 4.359 4.340 -0.006 0.000 0.235 328 R C 2.569 178.902 176.300 0.055 0.000 1.131 328 R CA 1.072 57.123 56.100 -0.081 0.000 0.960 328 R CB -0.444 29.629 30.300 -0.378 0.000 0.856 328 R HN 0.129 nan 8.270 nan 0.000 0.436 329 I N 1.025 121.677 120.570 0.137 0.000 2.179 329 I HA -0.284 3.883 4.170 -0.006 0.000 0.242 329 I C 1.707 177.893 176.117 0.115 0.000 1.088 329 I CA 1.390 62.791 61.300 0.168 0.000 1.357 329 I CB -0.246 37.853 38.000 0.164 0.000 1.051 329 I HN 0.073 nan 8.210 nan 0.000 0.409 330 D N 0.745 121.193 120.400 0.079 0.000 2.123 330 D HA -0.172 4.465 4.640 -0.006 0.000 0.196 330 D C 2.249 178.585 176.300 0.060 0.000 0.992 330 D CA 1.428 55.464 54.000 0.059 0.000 0.833 330 D CB -0.215 40.609 40.800 0.040 0.000 0.954 330 D HN 0.327 nan 8.370 nan 0.000 0.455 331 I N 0.257 120.860 120.570 0.054 0.000 2.142 331 I HA -0.265 3.902 4.170 -0.006 0.000 0.240 331 I C 2.509 178.685 176.117 0.098 0.000 1.078 331 I CA 0.849 62.181 61.300 0.053 0.000 1.343 331 I CB -0.222 37.797 38.000 0.032 0.000 1.046 331 I HN -0.010 nan 8.210 nan 0.000 0.405 332 M N -0.079 119.612 119.600 0.152 0.000 2.108 332 M HA -0.213 4.264 4.480 -0.006 0.000 0.261 332 M C 2.415 178.888 176.300 0.289 0.000 1.066 332 M CA 1.627 57.110 55.300 0.306 0.000 1.107 332 M CB -0.482 32.287 32.600 0.281 0.000 1.356 332 M HN 0.116 nan 8.290 nan 0.000 0.406 333 V N 0.142 120.161 119.914 0.175 0.000 2.343 333 V HA -0.264 3.853 4.120 -0.006 0.000 0.247 333 V C 2.313 178.431 176.094 0.041 0.000 1.051 333 V CA 2.346 64.711 62.300 0.108 0.000 1.036 333 V CB -1.057 30.812 31.823 0.077 0.000 0.654 333 V HN 0.530 nan 8.190 nan 0.000 0.451 334 T N 0.202 114.778 114.554 0.036 0.000 2.788 334 T HA -0.208 4.138 4.350 -0.006 0.000 0.268 334 T C 1.756 176.435 174.700 -0.034 0.000 1.044 334 T CA 1.750 63.850 62.100 0.000 0.000 1.139 334 T CB -0.343 68.528 68.868 0.006 0.000 0.867 334 T HN 0.402 nan 8.240 nan 0.000 0.454 335 M N 0.536 120.123 119.600 -0.022 0.000 2.539 335 M HA 0.105 4.582 4.480 -0.006 0.000 0.261 335 M C 1.835 177.955 176.300 -0.299 0.000 1.069 335 M CA 1.156 56.384 55.300 -0.120 0.000 1.081 335 M CB -0.332 32.239 32.600 -0.049 0.000 1.412 335 M HN 0.488 nan 8.290 nan 0.000 0.482 336 G N 0.481 109.142 108.800 -0.231 0.000 2.131 336 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.201 336 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.201 336 G C -0.107 174.575 174.900 -0.363 0.000 1.000 336 G CA -0.686 44.253 45.100 -0.267 0.000 0.680 336 G HN 0.386 nan 8.290 nan 0.000 0.514 337 F N 1.012 120.963 119.950 0.002 0.000 2.406 337 F HA 0.606 5.129 4.527 -0.005 0.000 0.327 337 F C 1.039 176.841 175.800 0.004 0.000 1.153 337 F CA 0.101 58.104 58.000 0.005 0.000 1.218 337 F CB 1.052 40.061 39.000 0.015 0.000 1.215 337 F HN 0.289 nan 8.300 nan 0.000 0.570 338 A N 2.272 125.216 122.820 0.206 0.000 2.295 338 A HA 0.447 4.764 4.320 -0.006 0.000 0.318 338 A C 1.142 178.783 177.584 0.095 0.000 1.134 338 A CA -0.701 51.401 52.037 0.108 0.000 0.827 338 A CB 0.996 20.037 19.000 0.068 0.000 1.136 338 A HN 0.958 nan 8.150 nan 0.000 0.493 339 R N 0.010 120.549 120.500 0.065 0.000 2.081 339 R HA -0.177 4.159 4.340 -0.006 0.000 0.235 339 R C 1.222 177.534 176.300 0.020 0.000 1.131 339 R CA 2.441 58.570 56.100 0.048 0.000 0.960 339 R CB -0.146 30.179 30.300 0.041 0.000 0.856 339 R HN 0.945 nan 8.270 nan 0.000 0.436 340 D N -0.627 119.783 120.400 0.016 0.000 2.194 340 D HA -0.181 4.455 4.640 -0.006 0.000 0.204 340 D C 1.595 177.884 176.300 -0.017 0.000 0.964 340 D CA 0.776 54.774 54.000 -0.004 0.000 0.846 340 D CB -0.442 40.358 40.800 0.001 0.000 0.962 340 D HN 0.370 nan 8.370 nan 0.000 0.490 341 E N 0.478 120.681 120.200 0.004 0.000 2.070 341 E HA -0.209 4.138 4.350 -0.006 0.000 0.197 341 E C 2.051 178.615 176.600 -0.059 0.000 1.004 341 E CA 1.111 57.511 56.400 -0.001 0.000 0.805 341 E CB -0.175 29.562 29.700 0.062 0.000 0.744 341 E HN 0.374 nan 8.360 nan 0.000 0.451 342 I N 1.265 121.795 120.570 -0.067 0.000 2.179 342 I HA -0.280 3.887 4.170 -0.006 0.000 0.242 342 I C 2.681 178.656 176.117 -0.237 0.000 1.088 342 I CA 0.991 62.197 61.300 -0.157 0.000 1.357 342 I CB -0.429 37.517 38.000 -0.090 0.000 1.051 342 I HN 0.246 nan 8.210 nan 0.000 0.409 343 N N 0.783 119.380 118.700 -0.173 0.000 2.120 343 N HA -0.214 4.523 4.740 -0.006 0.000 0.188 343 N C 1.417 176.796 175.510 -0.219 0.000 1.024 343 N CA 1.633 54.562 53.050 -0.201 0.000 0.852 343 N CB -0.081 38.349 38.487 -0.096 0.000 1.003 343 N HN 0.274 nan 8.380 nan 0.000 0.424 344 D N 0.855 121.166 120.400 -0.148 0.000 2.106 344 D HA -0.140 4.496 4.640 -0.006 0.000 0.191 344 D C 1.790 177.982 176.300 -0.181 0.000 0.997 344 D CA 1.366 55.288 54.000 -0.130 0.000 0.834 344 D CB -0.498 40.256 40.800 -0.077 0.000 0.956 344 D HN 0.372 nan 8.370 nan 0.000 0.448 345 A N 0.357 123.053 122.820 -0.207 0.000 1.972 345 A HA -0.114 4.202 4.320 -0.006 0.000 0.219 345 A C 2.422 179.788 177.584 -0.363 0.000 1.169 345 A CA 0.924 52.821 52.037 -0.233 0.000 0.635 345 A CB -0.595 18.274 19.000 -0.218 0.000 0.810 345 A HN 0.198 nan 8.150 nan 0.000 0.446 346 L N -1.477 119.415 121.223 -0.552 0.000 2.049 346 L HA -0.046 4.291 4.340 -0.006 0.000 0.203 346 L C 2.422 178.777 176.870 -0.858 0.000 1.074 346 L CA 1.005 55.259 54.840 -0.978 0.000 0.749 346 L CB -0.460 40.581 42.059 -1.697 0.000 0.907 346 L HN 0.288 nan 8.230 nan 0.000 0.439 347 I N 0.382 120.612 120.570 -0.567 0.000 2.226 347 I HA -0.271 3.896 4.170 -0.006 0.000 0.245 347 I C 1.767 177.821 176.117 -0.104 0.000 1.100 347 I CA 1.341 62.527 61.300 -0.191 0.000 1.374 347 I CB -0.193 37.756 38.000 -0.084 0.000 1.057 347 I HN 0.301 nan 8.210 nan 0.000 0.413 348 N N 1.026 119.648 118.700 -0.131 0.000 2.383 348 N HA -0.035 4.702 4.740 -0.006 0.000 0.192 348 N C -0.111 175.369 175.510 -0.050 0.000 1.141 348 N CA 0.208 53.221 53.050 -0.062 0.000 0.851 348 N CB 0.111 38.567 38.487 -0.051 0.000 0.976 348 N HN 0.267 nan 8.380 nan 0.000 0.465 349 Q N 0.013 119.740 119.800 -0.122 0.000 2.435 349 Q HA -0.210 4.126 4.340 -0.006 0.000 0.312 349 Q C 0.395 176.389 176.000 -0.011 0.000 1.333 349 Q CA 0.592 56.337 55.803 -0.097 0.000 0.883 349 Q CB -1.540 27.246 28.738 0.080 0.000 1.170 349 Q HN 0.507 nan 8.270 nan 0.000 0.443 350 K N -0.846 119.509 120.400 -0.075 0.000 2.442 350 K HA -0.091 4.226 4.320 -0.006 0.000 0.198 350 K C 0.111 176.795 176.600 0.140 0.000 1.042 350 K CA 0.488 56.792 56.287 0.028 0.000 0.958 350 K CB -0.061 32.426 32.500 -0.022 0.000 0.766 350 K HN 0.374 nan 8.250 nan 0.000 0.474 351 Y N 1.577 121.879 120.300 0.002 0.000 3.305 351 Y HA -0.307 4.239 4.550 -0.005 0.000 0.214 351 Y C 0.388 176.315 175.900 0.046 0.000 1.185 351 Y CA 0.462 58.584 58.100 0.037 0.000 1.326 351 Y CB -2.270 36.221 38.460 0.052 0.000 1.367 351 Y HN 0.413 nan 8.280 nan 0.000 0.588 352 D N -0.313 120.131 120.400 0.072 0.000 2.539 352 D HA 0.162 4.798 4.640 -0.006 0.000 0.276 352 D C 1.276 177.612 176.300 0.060 0.000 1.206 352 D CA -0.051 53.994 54.000 0.075 0.000 1.081 352 D CB 0.172 40.992 40.800 0.035 0.000 1.142 352 D HN 0.444 nan 8.370 nan 0.000 0.595 353 E N -0.667 119.578 120.200 0.075 0.000 2.204 353 E HA -0.129 4.218 4.350 -0.006 0.000 0.195 353 E C 1.589 178.149 176.600 -0.068 0.000 0.990 353 E CA 0.971 57.427 56.400 0.092 0.000 0.821 353 E CB -0.270 29.523 29.700 0.156 0.000 0.750 353 E HN 0.226 nan 8.360 nan 0.000 0.477 354 V N 1.653 121.451 119.914 -0.193 0.000 2.283 354 V HA -0.234 3.883 4.120 -0.006 0.000 0.239 354 V C 2.632 178.537 176.094 -0.316 0.000 1.035 354 V CA 1.816 63.835 62.300 -0.469 0.000 1.018 354 V CB -0.666 30.920 31.823 -0.395 0.000 0.658 354 V HN 0.371 nan 8.190 nan 0.000 0.459 355 M N 1.358 120.820 119.600 -0.231 0.000 2.073 355 M HA -0.210 4.266 4.480 -0.006 0.000 0.258 355 M C 2.173 178.409 176.300 -0.106 0.000 1.070 355 M CA 2.787 57.966 55.300 -0.202 0.000 1.103 355 M CB -0.611 31.818 32.600 -0.285 0.000 1.321 355 M HN 0.254 nan 8.290 nan 0.000 0.405 356 A N 0.137 122.918 122.820 -0.066 0.000 1.909 356 A HA -0.271 4.045 4.320 -0.006 0.000 0.221 356 A C 2.215 179.714 177.584 -0.143 0.000 1.223 356 A CA 2.981 54.994 52.037 -0.041 0.000 0.658 356 A CB -1.763 17.256 19.000 0.033 0.000 0.831 356 A HN 0.716 nan 8.150 nan 0.000 0.462 357 T N -2.202 112.288 114.554 -0.105 0.000 2.746 357 T HA -0.158 4.189 4.350 -0.006 0.000 0.267 357 T C 1.787 176.465 174.700 -0.035 0.000 1.039 357 T CA 1.642 63.727 62.100 -0.025 0.000 1.142 357 T CB -0.413 68.443 68.868 -0.019 0.000 0.866 357 T HN 0.577 nan 8.240 nan 0.000 0.444 358 Y N 1.182 121.387 120.300 -0.158 0.000 2.181 358 Y HA -0.049 4.498 4.550 -0.006 0.000 0.288 358 Y C 2.007 177.857 175.900 -0.083 0.000 1.146 358 Y CA 1.032 59.067 58.100 -0.109 0.000 1.164 358 Y CB -0.297 38.087 38.460 -0.126 0.000 0.982 358 Y HN 0.160 nan 8.280 nan 0.000 0.515 359 I N -0.498 120.113 120.570 0.068 0.000 2.233 359 I HA -0.298 3.869 4.170 -0.006 0.000 0.243 359 I C 2.112 178.127 176.117 -0.170 0.000 1.093 359 I CA 1.134 62.440 61.300 0.010 0.000 1.380 359 I CB -0.311 37.731 38.000 0.070 0.000 1.067 359 I HN 0.217 nan 8.210 nan 0.000 0.413 360 L N 0.076 121.133 121.223 -0.277 0.000 2.201 360 L HA -0.170 4.166 4.340 -0.006 0.000 0.212 360 L C 2.367 179.136 176.870 -0.168 0.000 1.105 360 L CA 0.946 55.588 54.840 -0.331 0.000 0.775 360 L CB -0.342 41.484 42.059 -0.388 0.000 0.913 360 L HN 0.275 nan 8.230 nan 0.000 0.440 361 L N -0.496 120.641 121.223 -0.143 0.000 2.275 361 L HA -0.093 4.244 4.340 -0.006 0.000 0.215 361 L C 2.255 179.036 176.870 -0.149 0.000 1.119 361 L CA 0.936 55.703 54.840 -0.123 0.000 0.790 361 L CB -0.651 41.321 42.059 -0.145 0.000 0.919 361 L HN 0.318 nan 8.230 nan 0.000 0.443 362 G N -0.320 108.373 108.800 -0.178 0.000 2.985 362 G HA2 0.047 4.004 3.960 -0.006 0.000 0.209 362 G HA3 0.047 4.004 3.960 -0.006 0.000 0.209 362 G C 0.671 175.527 174.900 -0.073 0.000 1.165 362 G CA -0.291 44.725 45.100 -0.140 0.000 0.776 362 G HN 0.250 nan 8.290 nan 0.000 0.541 363 R N -0.598 119.859 120.500 -0.071 0.000 2.787 363 R HA 0.656 4.992 4.340 -0.006 0.000 0.271 363 R C 0.462 176.753 176.300 -0.015 0.000 0.993 363 R CA -0.607 55.476 56.100 -0.028 0.000 0.993 363 R CB 0.796 31.085 30.300 -0.018 0.000 1.155 363 R HN 0.097 nan 8.270 nan 0.000 0.486 364 K N 0.000 120.405 120.400 0.009 0.000 2.780 364 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 364 K CA 0.000 56.298 56.287 0.018 0.000 0.838 364 K CB 0.000 32.516 32.500 0.027 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543