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_D 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 SNEFTVGXXX XXXXXXPPYA 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 0.000 176.074 176.000 0.123 0.000 1.003 47 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 47 Q CB 0.000 28.812 28.738 0.124 0.000 1.108 48 P HA 0.419 nan 4.420 nan 0.000 0.281 48 P C -0.934 176.522 177.300 0.260 0.000 1.252 48 P CA -0.308 62.880 63.100 0.148 0.000 0.778 48 P CB 0.643 32.398 31.700 0.092 0.000 0.895 49 H N 1.416 120.485 119.070 -0.000 0.000 2.457 49 H HA 0.561 5.117 4.556 0.000 0.000 0.335 49 H C -0.410 174.897 175.328 -0.036 0.000 1.115 49 H CA -0.697 55.347 56.048 -0.006 0.000 1.219 49 H CB 1.200 30.952 29.762 -0.017 0.000 1.471 49 H HN 0.306 nan 8.280 nan 0.000 0.491 50 I N 2.239 122.811 120.570 0.004 0.000 2.433 50 I HA 0.498 4.669 4.170 0.000 0.000 0.292 50 I C 1.049 177.165 176.117 -0.001 0.000 1.001 50 I CA 0.520 61.737 61.300 -0.138 0.000 1.119 50 I CB 0.761 38.446 38.000 -0.525 0.000 1.289 50 I HN 0.825 nan 8.210 nan 0.000 0.438 51 G N 6.631 115.435 108.800 0.006 0.000 2.684 51 G HA2 -0.388 3.572 3.960 0.000 0.000 0.332 51 G HA3 -0.388 3.572 3.960 0.000 0.000 0.332 51 G C 0.635 175.558 174.900 0.039 0.000 1.306 51 G CA 0.791 45.940 45.100 0.081 0.000 1.002 51 G HN 0.736 nan 8.290 nan 0.000 0.545 52 N N 1.005 119.683 118.700 -0.035 0.000 2.375 52 N HA 0.250 4.990 4.740 0.000 0.000 0.220 52 N C -0.811 174.287 175.510 -0.686 0.000 1.170 52 N CA 0.452 53.290 53.050 -0.353 0.000 0.833 52 N CB -0.013 38.229 38.487 -0.408 0.000 1.069 52 N HN 0.428 nan 8.380 nan 0.000 0.479 53 Y N -0.155 120.045 120.300 -0.166 0.000 2.391 53 Y HA 0.354 4.904 4.550 0.000 0.000 0.341 53 Y C 0.496 176.203 175.900 -0.322 0.000 0.965 53 Y CA -1.052 56.944 58.100 -0.173 0.000 1.067 53 Y CB 1.665 40.098 38.460 -0.045 0.000 1.199 53 Y HN -0.206 nan 8.280 nan 0.000 0.450 54 R N 4.666 125.037 120.500 -0.215 0.000 2.204 54 R HA 0.448 4.788 4.340 0.000 0.000 0.341 54 R C -1.235 175.044 176.300 -0.034 0.000 1.035 54 R CA -0.398 55.541 56.100 -0.269 0.000 0.887 54 R CB 0.168 30.292 30.300 -0.294 0.000 1.114 54 R HN 0.798 nan 8.270 nan 0.000 0.473 55 L N 4.600 125.834 121.223 0.019 0.000 2.490 55 L HA 0.038 4.378 4.340 0.000 0.000 0.274 55 L C 0.633 177.524 176.870 0.035 0.000 1.201 55 L CA 0.451 55.315 54.840 0.039 0.000 0.869 55 L CB 0.705 42.798 42.059 0.056 0.000 1.123 55 L HN 0.696 nan 8.230 nan 0.000 0.484 56 Q N 1.982 121.793 119.800 0.018 0.000 3.274 56 Q HA 0.337 4.677 4.340 0.000 0.000 0.240 56 Q C -0.510 175.495 176.000 0.009 0.000 1.075 56 Q CA -1.041 54.770 55.803 0.012 0.000 0.702 56 Q CB 0.725 29.461 28.738 -0.004 0.000 3.188 56 Q HN 0.396 nan 8.270 nan 0.000 0.369 57 K N 1.028 121.429 120.400 0.002 0.000 2.559 57 K HA -0.029 4.292 4.320 0.000 0.000 0.279 57 K C -0.764 175.839 176.600 0.007 0.000 0.967 57 K CA 0.507 56.800 56.287 0.009 0.000 1.000 57 K CB 0.354 32.859 32.500 0.009 0.000 0.890 57 K HN 0.318 nan 8.250 nan 0.000 0.501 58 T N 4.072 118.638 114.554 0.020 0.000 2.832 58 T HA 0.231 4.581 4.350 0.000 0.000 0.296 58 T C 0.957 175.675 174.700 0.031 0.000 0.968 58 T CA -0.408 61.707 62.100 0.025 0.000 1.107 58 T CB 0.184 69.070 68.868 0.031 0.000 0.916 58 T HN 0.604 nan 8.240 nan 0.000 0.517 59 I N 0.716 121.307 120.570 0.035 0.000 4.081 59 I HA 0.611 4.781 4.170 0.000 0.000 0.333 59 I C 0.662 176.821 176.117 0.069 0.000 1.413 59 I CA -0.609 60.727 61.300 0.059 0.000 1.110 59 I CB 0.523 38.569 38.000 0.076 0.000 1.082 59 I HN 0.595 nan 8.210 nan 0.000 0.402 60 G N 1.382 110.217 108.800 0.058 0.000 2.716 60 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 60 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 60 G C -2.037 172.896 174.900 0.054 0.000 1.450 60 G CA -0.537 44.601 45.100 0.063 0.000 0.968 60 G HN -0.042 nan 8.290 nan 0.000 0.566 61 K N 0.565 120.996 120.400 0.052 0.000 2.535 61 K HA 0.758 5.079 4.320 0.000 0.000 0.250 61 K C -0.123 176.507 176.600 0.049 0.000 0.948 61 K CA -0.298 56.016 56.287 0.044 0.000 0.796 61 K CB 2.047 34.565 32.500 0.030 0.000 1.216 61 K HN 0.955 nan 8.250 nan 0.000 0.432 62 G N 1.552 110.387 108.800 0.057 0.000 3.176 62 G HA2 0.217 4.177 3.960 0.000 0.000 0.272 62 G HA3 0.217 4.177 3.960 0.000 0.000 0.272 62 G C 0.080 175.004 174.900 0.040 0.000 1.349 62 G CA -0.591 44.549 45.100 0.066 0.000 0.953 62 G HN 0.582 nan 8.290 nan 0.000 0.559 63 N N -1.149 117.587 118.700 0.059 0.000 2.515 63 N HA 0.163 4.903 4.740 0.000 0.000 0.185 63 N C 0.384 175.645 175.510 -0.414 0.000 1.109 63 N CA 0.731 53.697 53.050 -0.140 0.000 0.903 63 N CB 0.157 38.577 38.487 -0.112 0.000 0.969 63 N HN 0.320 nan 8.380 nan 0.000 0.450 64 F N -1.030 118.936 119.950 0.026 0.000 2.938 64 F HA 0.453 4.980 4.527 0.000 0.000 0.370 64 F C -0.006 175.883 175.800 0.149 0.000 0.981 64 F CA -0.539 57.507 58.000 0.077 0.000 1.108 64 F CB 0.795 39.807 39.000 0.020 0.000 1.086 64 F HN -0.167 nan 8.300 nan 0.000 0.569 65 A N 1.208 124.183 122.820 0.258 0.000 2.455 65 A HA 0.719 5.039 4.320 0.000 0.000 0.300 65 A C -1.019 176.622 177.584 0.095 0.000 1.040 65 A CA -0.732 51.404 52.037 0.164 0.000 0.697 65 A CB 1.251 20.372 19.000 0.201 0.000 1.265 65 A HN 0.148 nan 8.150 nan 0.000 0.407 66 K N 0.679 121.111 120.400 0.052 0.000 2.208 66 K HA 0.797 5.117 4.320 0.000 0.000 0.247 66 K C -1.168 175.460 176.600 0.047 0.000 0.953 66 K CA -0.814 55.502 56.287 0.047 0.000 0.837 66 K CB 2.192 34.712 32.500 0.035 0.000 1.131 66 K HN 0.210 nan 8.250 nan 0.000 0.431 67 V N 2.794 122.738 119.914 0.051 0.000 2.357 67 V HA 0.281 4.401 4.120 0.000 0.000 0.284 67 V C -0.557 175.557 176.094 0.034 0.000 1.018 67 V CA -0.811 61.517 62.300 0.046 0.000 0.841 67 V CB 1.150 33.008 31.823 0.059 0.000 0.991 67 V HN 0.664 nan 8.190 nan 0.000 0.437 68 K N 3.871 124.286 120.400 0.025 0.000 2.182 68 K HA 0.520 4.840 4.320 0.000 0.000 0.262 68 K C -0.515 176.056 176.600 -0.048 0.000 0.957 68 K CA -0.987 55.303 56.287 0.005 0.000 0.842 68 K CB 2.692 35.209 32.500 0.029 0.000 1.099 68 K HN 0.397 nan 8.250 nan 0.000 0.438 69 L N 1.802 122.962 121.223 -0.104 0.000 2.492 69 L HA 0.195 4.536 4.340 0.000 0.000 0.280 69 L C -0.129 176.689 176.870 -0.086 0.000 1.240 69 L CA 1.009 55.731 54.840 -0.198 0.000 0.831 69 L CB 0.404 42.318 42.059 -0.242 0.000 1.100 69 L HN 0.905 nan 8.230 nan 0.000 0.505 70 A N 3.930 126.711 122.820 -0.065 0.000 2.586 70 A HA 0.697 5.017 4.320 0.000 0.000 0.291 70 A C -1.072 176.558 177.584 0.076 0.000 1.062 70 A CA -0.828 51.226 52.037 0.028 0.000 0.666 70 A CB 1.106 20.153 19.000 0.079 0.000 1.281 70 A HN 0.551 nan 8.150 nan 0.000 0.421 71 R N 0.965 121.518 120.500 0.087 0.000 2.599 71 R HA 0.364 4.705 4.340 0.000 0.000 0.295 71 R C -1.038 175.309 176.300 0.078 0.000 0.963 71 R CA -0.695 55.455 56.100 0.085 0.000 0.883 71 R CB 1.678 31.989 30.300 0.017 0.000 1.171 71 R HN 0.888 nan 8.270 nan 0.000 0.450 72 H N 3.738 122.792 119.070 -0.025 0.000 2.800 72 H HA 0.044 4.600 4.556 0.000 0.000 0.291 72 H C 1.147 176.335 175.328 -0.232 0.000 1.076 72 H CA -0.060 55.834 56.048 -0.256 0.000 1.452 72 H CB 1.205 30.845 29.762 -0.203 0.000 1.461 72 H HN 0.519 nan 8.280 nan 0.000 0.488 73 V N 3.963 123.474 119.914 -0.671 0.000 2.913 73 V HA -0.156 3.964 4.120 0.000 0.000 0.260 73 V C 1.850 177.718 176.094 -0.376 0.000 1.098 73 V CA 1.083 63.138 62.300 -0.408 0.000 1.121 73 V CB -0.590 31.052 31.823 -0.301 0.000 0.714 73 V HN 0.663 nan 8.190 nan 0.000 0.487 74 L N 1.283 122.124 121.223 -0.637 0.000 2.270 74 L HA 0.077 4.417 4.340 0.000 0.000 0.210 74 L C 2.456 179.301 176.870 -0.042 0.000 1.104 74 L CA 1.575 56.260 54.840 -0.259 0.000 0.804 74 L CB -0.636 41.352 42.059 -0.118 0.000 0.937 74 L HN 0.632 nan 8.230 nan 0.000 0.450 75 T N -5.677 108.921 114.554 0.073 0.000 3.016 75 T HA 0.319 4.669 4.350 0.000 0.000 0.271 75 T C 1.353 176.094 174.700 0.067 0.000 0.968 75 T CA 0.488 62.660 62.100 0.120 0.000 0.891 75 T CB 1.101 70.065 68.868 0.160 0.000 1.149 75 T HN 0.321 nan 8.240 nan 0.000 0.524 76 G N 1.829 110.658 108.800 0.049 0.000 2.179 76 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 76 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 76 G C 0.117 175.046 174.900 0.049 0.000 0.977 76 G CA -0.131 44.985 45.100 0.026 0.000 0.641 76 G HN 0.677 nan 8.290 nan 0.000 0.533 77 R N 1.218 121.759 120.500 0.068 0.000 2.537 77 R HA 0.465 4.806 4.340 0.000 0.000 0.280 77 R C 0.378 176.737 176.300 0.097 0.000 1.058 77 R CA -0.150 55.979 56.100 0.049 0.000 1.057 77 R CB 0.386 30.663 30.300 -0.038 0.000 0.973 77 R HN 0.220 nan 8.270 nan 0.000 0.438 78 E N 2.218 122.483 120.200 0.109 0.000 2.290 78 E HA 0.132 4.482 4.350 0.000 0.000 0.277 78 E C -0.050 176.662 176.600 0.186 0.000 1.035 78 E CA -0.115 56.364 56.400 0.132 0.000 0.873 78 E CB 0.766 30.567 29.700 0.169 0.000 1.029 78 E HN 0.393 nan 8.360 nan 0.000 0.419 79 V N -0.713 119.305 119.914 0.173 0.000 3.184 79 V HA 0.952 5.073 4.120 0.000 0.000 0.308 79 V C -0.597 175.536 176.094 0.065 0.000 1.243 79 V CA -1.059 61.381 62.300 0.233 0.000 1.058 79 V CB 1.849 33.855 31.823 0.303 0.000 1.183 79 V HN 0.569 nan 8.190 nan 0.000 0.471 80 A N 0.327 123.198 122.820 0.084 0.000 2.343 80 A HA 0.850 5.170 4.320 0.000 0.000 0.308 80 A C -0.989 176.594 177.584 -0.003 0.000 1.092 80 A CA -0.575 51.465 52.037 0.005 0.000 0.751 80 A CB 1.558 20.614 19.000 0.093 0.000 1.203 80 A HN 1.318 nan 8.150 nan 0.000 0.452 81 V N 2.356 122.261 119.914 -0.016 0.000 2.540 81 V HA 0.489 4.609 4.120 0.000 0.000 0.302 81 V C -0.044 176.070 176.094 0.033 0.000 1.035 81 V CA -0.640 61.657 62.300 -0.005 0.000 0.873 81 V CB 1.747 33.563 31.823 -0.013 0.000 0.992 81 V HN 0.898 nan 8.190 nan 0.000 0.428 82 K N 5.408 125.827 120.400 0.031 0.000 2.307 82 K HA 0.634 4.954 4.320 0.000 0.000 0.263 82 K C -1.110 175.485 176.600 -0.008 0.000 0.973 82 K CA -0.517 55.782 56.287 0.019 0.000 0.846 82 K CB 1.024 33.528 32.500 0.007 0.000 1.100 82 K HN 0.667 nan 8.250 nan 0.000 0.438 83 I N 6.498 127.055 120.570 -0.023 0.000 2.355 83 I HA 0.326 4.496 4.170 0.000 0.000 0.288 83 I C -0.526 175.510 176.117 -0.136 0.000 0.999 83 I CA -0.888 60.333 61.300 -0.132 0.000 1.163 83 I CB 1.115 39.090 38.000 -0.041 0.000 1.316 83 I HN 0.512 nan 8.210 nan 0.000 0.454 84 I N 4.858 125.295 120.570 -0.222 0.000 2.420 84 I HA 0.151 4.322 4.170 0.000 0.000 0.282 84 I C -0.120 175.901 176.117 -0.160 0.000 1.019 84 I CA -0.493 60.724 61.300 -0.137 0.000 1.130 84 I CB 1.531 39.409 38.000 -0.203 0.000 1.262 84 I HN 0.490 nan 8.210 nan 0.000 0.454 85 D N 6.444 126.795 120.400 -0.083 0.000 2.401 85 D HA 0.032 4.673 4.640 0.000 0.000 0.254 85 D C 0.825 177.107 176.300 -0.030 0.000 1.192 85 D CA 0.391 54.350 54.000 -0.069 0.000 0.885 85 D CB 1.049 41.823 40.800 -0.045 0.000 1.147 85 D HN 0.393 nan 8.370 nan 0.000 0.478 86 K N 1.980 122.346 120.400 -0.057 0.000 2.305 86 K HA -0.036 4.284 4.320 0.000 0.000 0.199 86 K C 1.717 178.305 176.600 -0.019 0.000 1.047 86 K CA 0.970 57.223 56.287 -0.056 0.000 0.976 86 K CB 0.050 32.504 32.500 -0.076 0.000 0.765 86 K HN 0.607 nan 8.250 nan 0.000 0.474 87 T N -0.199 114.350 114.554 -0.009 0.000 3.023 87 T HA -0.127 4.223 4.350 0.000 0.000 0.266 87 T C 1.674 176.382 174.700 0.013 0.000 1.093 87 T CA 0.426 62.526 62.100 0.001 0.000 1.129 87 T CB -0.147 68.721 68.868 -0.001 0.000 0.899 87 T HN 0.322 nan 8.240 nan 0.000 0.491 88 Q N 1.345 121.162 119.800 0.027 0.000 2.265 88 Q HA 0.337 4.678 4.340 0.000 0.000 0.217 88 Q C -0.240 175.838 176.000 0.131 0.000 0.916 88 Q CA -0.098 55.736 55.803 0.052 0.000 0.948 88 Q CB -0.506 28.230 28.738 -0.003 0.000 1.020 88 Q HN 0.495 nan 8.270 nan 0.000 0.462 89 L N 2.215 123.490 121.223 0.086 0.000 2.410 89 L HA 0.403 4.743 4.340 0.000 0.000 0.270 89 L C -0.298 176.582 176.870 0.017 0.000 0.983 89 L CA -1.231 53.655 54.840 0.077 0.000 0.822 89 L CB 1.467 43.569 42.059 0.071 0.000 1.285 89 L HN 0.208 nan 8.230 nan 0.000 0.409 90 N N 3.551 122.253 118.700 0.003 0.000 2.322 90 N HA 0.289 5.029 4.740 0.000 0.000 0.270 90 N C -2.274 173.216 175.510 -0.033 0.000 1.286 90 N CA -1.514 51.528 53.050 -0.014 0.000 0.948 90 N CB 0.031 38.507 38.487 -0.019 0.000 1.164 90 N HN 0.242 nan 8.380 nan 0.000 0.551 91 P HA 0.054 nan 4.420 nan 0.000 0.245 91 P C 1.093 178.364 177.300 -0.048 0.000 1.206 91 P CA 0.945 64.022 63.100 -0.038 0.000 0.781 91 P CB 0.006 31.693 31.700 -0.021 0.000 0.994 92 T N -3.953 110.569 114.554 -0.053 0.000 2.937 92 T HA 0.002 4.352 4.350 0.000 0.000 0.260 92 T C 1.979 176.633 174.700 -0.077 0.000 1.051 92 T CA 1.140 63.202 62.100 -0.063 0.000 1.141 92 T CB -1.107 67.720 68.868 -0.067 0.000 0.879 92 T HN -0.135 nan 8.240 nan 0.000 0.459 93 S N 1.338 116.986 115.700 -0.087 0.000 2.359 93 S HA -0.015 4.455 4.470 0.000 0.000 0.224 93 S C 1.858 176.444 174.600 -0.023 0.000 1.035 93 S CA 1.336 59.495 58.200 -0.069 0.000 1.018 93 S CB -0.672 62.467 63.200 -0.102 0.000 0.876 93 S HN 0.351 nan 8.310 nan 0.000 0.448 94 L N 1.396 122.556 121.223 -0.105 0.000 1.990 94 L HA -0.212 4.128 4.340 0.000 0.000 0.213 94 L C 2.602 179.313 176.870 -0.265 0.000 1.072 94 L CA 1.826 56.506 54.840 -0.266 0.000 0.755 94 L CB -0.663 41.248 42.059 -0.246 0.000 0.889 94 L HN 0.307 nan 8.230 nan 0.000 0.432 95 Q N -1.118 118.618 119.800 -0.107 0.000 2.084 95 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 95 Q C 2.318 178.301 176.000 -0.028 0.000 0.978 95 Q CA 1.673 57.463 55.803 -0.022 0.000 0.844 95 Q CB -0.152 28.588 28.738 0.003 0.000 0.898 95 Q HN 0.318 nan 8.270 nan 0.000 0.426 96 K N 0.345 120.716 120.400 -0.049 0.000 2.063 96 K HA -0.197 4.123 4.320 0.000 0.000 0.208 96 K C 2.026 178.592 176.600 -0.056 0.000 1.048 96 K CA 1.061 57.322 56.287 -0.044 0.000 0.928 96 K CB -0.142 32.344 32.500 -0.024 0.000 0.713 96 K HN 0.148 nan 8.250 nan 0.000 0.442 97 L N 0.410 121.576 121.223 -0.095 0.000 2.056 97 L HA -0.110 4.230 4.340 0.000 0.000 0.207 97 L C 1.831 178.564 176.870 -0.228 0.000 1.078 97 L CA 1.662 56.278 54.840 -0.374 0.000 0.749 97 L CB -0.515 41.118 42.059 -0.710 0.000 0.901 97 L HN 0.046 nan 8.230 nan 0.000 0.433 98 F N -0.062 119.775 119.950 -0.189 0.000 2.451 98 F HA -0.005 4.522 4.527 0.000 0.000 0.299 98 F C 2.619 178.312 175.800 -0.177 0.000 1.101 98 F CA 0.721 58.619 58.000 -0.170 0.000 1.436 98 F CB -0.818 38.112 39.000 -0.116 0.000 1.074 98 F HN 0.146 nan 8.300 nan 0.000 0.553 99 R N 0.542 121.034 120.500 -0.013 0.000 2.055 99 R HA -0.108 4.232 4.340 0.000 0.000 0.228 99 R C 2.156 178.314 176.300 -0.236 0.000 1.143 99 R CA 1.511 57.552 56.100 -0.099 0.000 0.945 99 R CB -0.201 30.034 30.300 -0.108 0.000 0.841 99 R HN 0.218 nan 8.270 nan 0.000 0.429 100 E N -0.256 119.689 120.200 -0.425 0.000 2.114 100 E HA -0.233 4.117 4.350 0.000 0.000 0.199 100 E C 1.965 178.344 176.600 -0.368 0.000 1.008 100 E CA 1.736 57.654 56.400 -0.803 0.000 0.810 100 E CB -0.117 29.014 29.700 -0.947 0.000 0.739 100 E HN 0.152 nan 8.360 nan 0.000 0.456 101 V N 1.139 120.925 119.914 -0.213 0.000 2.332 101 V HA -0.264 3.856 4.120 0.000 0.000 0.248 101 V C 2.447 178.453 176.094 -0.146 0.000 1.055 101 V CA 1.795 64.013 62.300 -0.137 0.000 1.038 101 V CB -0.487 31.288 31.823 -0.078 0.000 0.651 101 V HN 0.227 nan 8.190 nan 0.000 0.450 102 R N -0.565 119.855 120.500 -0.133 0.000 2.148 102 R HA -0.049 4.291 4.340 0.000 0.000 0.227 102 R C 2.188 178.430 176.300 -0.096 0.000 1.103 102 R CA 1.278 57.309 56.100 -0.116 0.000 0.983 102 R CB -0.178 30.069 30.300 -0.089 0.000 0.874 102 R HN 0.480 nan 8.270 nan 0.000 0.451 103 I N 0.198 120.697 120.570 -0.118 0.000 2.233 103 I HA -0.278 3.892 4.170 0.000 0.000 0.243 103 I C 2.481 178.558 176.117 -0.067 0.000 1.093 103 I CA 1.095 62.309 61.300 -0.143 0.000 1.380 103 I CB -0.136 37.691 38.000 -0.287 0.000 1.067 103 I HN 0.187 nan 8.210 nan 0.000 0.413 104 M N 0.270 119.870 119.600 -0.001 0.000 2.106 104 M HA -0.282 4.198 4.480 0.000 0.000 0.259 104 M C 2.173 178.439 176.300 -0.057 0.000 1.068 104 M CA 1.871 57.166 55.300 -0.007 0.000 1.100 104 M CB -0.412 32.187 32.600 -0.001 0.000 1.351 104 M HN 0.101 nan 8.290 nan 0.000 0.404 105 K N 0.366 120.677 120.400 -0.147 0.000 2.360 105 K HA -0.138 4.182 4.320 0.000 0.000 0.201 105 K C 1.492 178.162 176.600 0.117 0.000 1.046 105 K CA 1.062 57.242 56.287 -0.178 0.000 0.940 105 K CB -0.290 32.059 32.500 -0.252 0.000 0.748 105 K HN 0.574 nan 8.250 nan 0.000 0.465 106 I N -2.283 118.346 120.570 0.098 0.000 4.018 106 I HA 0.137 4.307 4.170 0.000 0.000 0.337 106 I C -0.201 176.054 176.117 0.230 0.000 1.327 106 I CA -0.356 61.045 61.300 0.170 0.000 1.100 106 I CB 0.239 38.319 38.000 0.133 0.000 1.025 106 I HN -0.177 nan 8.210 nan 0.000 0.396 107 L N 3.205 124.553 121.223 0.210 0.000 2.283 107 L HA 0.367 4.707 4.340 0.000 0.000 0.287 107 L C -0.242 176.795 176.870 0.279 0.000 1.073 107 L CA 0.068 55.095 54.840 0.312 0.000 0.822 107 L CB 0.029 42.233 42.059 0.242 0.000 1.186 107 L HN 0.181 nan 8.230 nan 0.000 0.436 108 N N 2.881 121.784 118.700 0.338 0.000 2.844 108 N HA 0.162 4.902 4.740 0.000 0.000 0.268 108 N C -1.314 174.200 175.510 0.006 0.000 1.574 108 N CA -0.210 52.953 53.050 0.188 0.000 0.838 108 N CB 0.301 38.920 38.487 0.221 0.000 1.177 108 N HN 0.522 nan 8.380 nan 0.000 0.495 109 H N 1.406 120.333 119.070 -0.238 0.000 2.806 109 H HA 0.414 4.971 4.556 0.000 0.000 0.367 109 H C -2.234 172.863 175.328 -0.385 0.000 1.136 109 H CA -1.579 54.102 56.048 -0.612 0.000 1.178 109 H CB 2.572 31.828 29.762 -0.843 0.000 1.718 109 H HN 0.103 nan 8.280 nan 0.000 0.540 110 P HA 0.040 nan 4.420 nan 0.000 0.239 110 P C -0.396 176.890 177.300 -0.024 0.000 1.184 110 P CA 0.841 63.822 63.100 -0.199 0.000 0.760 110 P CB 0.105 31.646 31.700 -0.266 0.000 0.884 111 N N -1.014 117.816 118.700 0.217 0.000 2.377 111 N HA 0.274 5.014 4.740 0.000 0.000 0.259 111 N C -0.468 175.002 175.510 -0.067 0.000 1.332 111 N CA -0.148 52.929 53.050 0.044 0.000 0.877 111 N CB 0.616 39.111 38.487 0.012 0.000 1.299 111 N HN 0.043 nan 8.380 nan 0.000 0.501 112 I N 0.999 121.550 120.570 -0.031 0.000 2.533 112 I HA 0.234 4.404 4.170 0.000 0.000 0.290 112 I C 0.055 176.147 176.117 -0.042 0.000 1.056 112 I CA -1.436 59.827 61.300 -0.061 0.000 1.057 112 I CB 2.216 40.202 38.000 -0.023 0.000 1.240 112 I HN -0.156 nan 8.210 nan 0.000 0.423 113 V N 5.462 125.337 119.914 -0.065 0.000 2.584 113 V HA 0.082 4.202 4.120 0.000 0.000 0.303 113 V C 0.202 176.226 176.094 -0.118 0.000 1.035 113 V CA 0.286 62.534 62.300 -0.086 0.000 1.172 113 V CB 0.392 32.165 31.823 -0.082 0.000 0.896 113 V HN 0.699 nan 8.190 nan 0.000 0.486 114 K N 4.277 124.562 120.400 -0.193 0.000 2.144 114 K HA 0.445 4.765 4.320 0.000 0.000 0.270 114 K C -0.563 175.736 176.600 -0.502 0.000 1.005 114 K CA -0.742 55.406 56.287 -0.232 0.000 0.932 114 K CB 1.591 34.005 32.500 -0.144 0.000 1.021 114 K HN 0.849 nan 8.250 nan 0.000 0.462 115 L N 2.921 123.998 121.223 -0.244 0.000 2.307 115 L HA 0.277 4.617 4.340 0.000 0.000 0.282 115 L C -0.158 176.743 176.870 0.052 0.000 1.051 115 L CA 0.277 54.995 54.840 -0.203 0.000 0.804 115 L CB 0.604 42.597 42.059 -0.109 0.000 1.197 115 L HN 0.584 nan 8.230 nan 0.000 0.431 116 F N 1.363 121.441 119.950 0.214 0.000 2.592 116 F HA 0.422 4.949 4.527 0.000 0.000 0.280 116 F C 0.653 176.612 175.800 0.264 0.000 1.083 116 F CA -0.182 57.941 58.000 0.206 0.000 1.365 116 F CB 0.058 39.121 39.000 0.105 0.000 1.100 116 F HN 0.557 nan 8.300 nan 0.000 0.633 117 E N -0.402 120.032 120.200 0.389 0.000 2.407 117 E HA 0.549 4.899 4.350 0.000 0.000 0.279 117 E C -1.947 174.752 176.600 0.165 0.000 1.012 117 E CA -0.502 56.086 56.400 0.313 0.000 0.800 117 E CB 2.694 32.563 29.700 0.282 0.000 1.276 117 E HN -0.235 nan 8.360 nan 0.000 0.452 118 V N 3.965 123.973 119.914 0.158 0.000 2.407 118 V HA 0.470 4.590 4.120 0.000 0.000 0.291 118 V C -0.462 175.707 176.094 0.126 0.000 1.018 118 V CA -0.508 61.846 62.300 0.090 0.000 0.842 118 V CB 1.279 33.117 31.823 0.025 0.000 0.996 118 V HN 0.535 nan 8.190 nan 0.000 0.426 119 I N 4.222 124.887 120.570 0.158 0.000 2.389 119 I HA 0.502 4.672 4.170 0.000 0.000 0.288 119 I C -0.092 176.179 176.117 0.255 0.000 0.999 119 I CA -0.159 61.254 61.300 0.188 0.000 1.129 119 I CB 1.764 39.855 38.000 0.152 0.000 1.288 119 I HN 0.579 nan 8.210 nan 0.000 0.444 120 E N 4.463 124.777 120.200 0.189 0.000 2.218 120 E HA 0.385 4.735 4.350 0.000 0.000 0.263 120 E C -0.850 175.847 176.600 0.162 0.000 0.879 120 E CA -0.592 55.914 56.400 0.177 0.000 0.762 120 E CB 1.830 31.608 29.700 0.130 0.000 1.166 120 E HN 0.657 nan 8.360 nan 0.000 0.415 121 T N 0.165 114.825 114.554 0.177 0.000 2.918 121 T HA 0.347 4.697 4.350 0.000 0.000 0.283 121 T C 1.472 176.228 174.700 0.092 0.000 1.001 121 T CA 0.057 62.235 62.100 0.130 0.000 1.041 121 T CB 1.515 70.471 68.868 0.147 0.000 1.028 121 T HN 0.562 nan 8.240 nan 0.000 0.511 122 E N 1.782 122.027 120.200 0.075 0.000 2.246 122 E HA -0.362 3.988 4.350 0.000 0.000 0.232 122 E C 1.680 178.306 176.600 0.043 0.000 1.087 122 E CA 2.734 59.168 56.400 0.057 0.000 0.964 122 E CB -1.315 28.413 29.700 0.047 0.000 0.827 122 E HN 1.003 nan 8.360 nan 0.000 0.476 123 K N -1.281 119.141 120.400 0.036 0.000 2.358 123 K HA 0.247 4.567 4.320 0.000 0.000 0.200 123 K C 0.029 176.611 176.600 -0.030 0.000 1.030 123 K CA 0.496 56.788 56.287 0.008 0.000 1.097 123 K CB 0.845 33.353 32.500 0.013 0.000 0.862 123 K HN 0.256 nan 8.250 nan 0.000 0.534 124 T N 1.568 116.101 114.554 -0.035 0.000 2.886 124 T HA 0.390 4.740 4.350 0.000 0.000 0.292 124 T C -1.482 173.100 174.700 -0.197 0.000 1.012 124 T CA -0.833 61.151 62.100 -0.194 0.000 0.982 124 T CB 2.120 70.786 68.868 -0.336 0.000 1.018 124 T HN 0.066 nan 8.240 nan 0.000 0.451 125 L N 3.209 124.267 121.223 -0.276 0.000 2.295 125 L HA 0.629 4.969 4.340 0.000 0.000 0.285 125 L C -1.727 174.959 176.870 -0.306 0.000 1.035 125 L CA -0.566 54.180 54.840 -0.156 0.000 0.806 125 L CB 0.452 42.436 42.059 -0.124 0.000 1.214 125 L HN 0.658 nan 8.230 nan 0.000 0.426 126 Y N 5.565 125.864 120.300 -0.002 0.000 2.326 126 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 126 Y C -0.659 175.214 175.900 -0.045 0.000 0.962 126 Y CA -0.650 57.436 58.100 -0.024 0.000 1.167 126 Y CB 1.515 39.967 38.460 -0.013 0.000 1.148 126 Y HN 0.364 nan 8.280 nan 0.000 0.463 127 L N 5.154 126.413 121.223 0.060 0.000 2.294 127 L HA 0.565 4.905 4.340 0.000 0.000 0.283 127 L C -0.855 176.002 176.870 -0.021 0.000 1.015 127 L CA -1.015 53.824 54.840 -0.001 0.000 0.831 127 L CB 1.111 43.144 42.059 -0.043 0.000 1.217 127 L HN 0.330 nan 8.230 nan 0.000 0.420 128 V N 5.279 125.169 119.914 -0.040 0.000 2.370 128 V HA 0.534 4.654 4.120 0.000 0.000 0.279 128 V C 0.247 176.340 176.094 -0.002 0.000 1.029 128 V CA -0.348 61.907 62.300 -0.074 0.000 0.870 128 V CB 1.273 32.955 31.823 -0.235 0.000 0.984 128 V HN 0.835 nan 8.190 nan 0.000 0.451 129 M N 1.814 121.391 119.600 -0.038 0.000 2.622 129 M HA 0.679 5.159 4.480 0.000 0.000 0.276 129 M C -0.398 175.757 176.300 -0.242 0.000 1.265 129 M CA -0.783 54.328 55.300 -0.315 0.000 0.850 129 M CB 2.117 34.594 32.600 -0.205 0.000 1.720 129 M HN 0.554 nan 8.290 nan 0.000 0.465 130 E N 0.839 120.684 120.200 -0.591 0.000 2.468 130 E HA 0.004 4.354 4.350 0.000 0.000 0.263 130 E C -1.940 174.766 176.600 0.176 0.000 1.192 130 E CA 0.065 56.461 56.400 -0.007 0.000 1.016 130 E CB 0.613 30.254 29.700 -0.099 0.000 0.980 130 E HN 0.591 nan 8.360 nan 0.000 0.467 131 Y N 1.062 121.426 120.300 0.105 0.000 2.346 131 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 131 Y C -1.297 174.639 175.900 0.059 0.000 0.985 131 Y CA -1.248 56.898 58.100 0.078 0.000 1.112 131 Y CB 1.445 39.970 38.460 0.107 0.000 1.170 131 Y HN 0.487 nan 8.280 nan 0.000 0.447 132 A N 4.274 126.947 122.820 -0.245 0.000 2.621 132 A HA 0.403 4.723 4.320 0.000 0.000 0.329 132 A C 0.906 178.086 177.584 -0.674 0.000 1.458 132 A CA 0.132 51.940 52.037 -0.382 0.000 1.052 132 A CB -0.551 18.356 19.000 -0.155 0.000 1.142 132 A HN 1.005 nan 8.150 nan 0.000 0.523 133 S N 1.629 116.758 115.700 -0.952 0.000 2.547 133 S HA -0.033 4.437 4.470 0.000 0.000 0.235 133 S C 1.400 175.859 174.600 -0.236 0.000 0.980 133 S CA 1.131 58.906 58.200 -0.708 0.000 0.941 133 S CB -0.131 62.815 63.200 -0.424 0.000 0.763 133 S HN 0.897 nan 8.310 nan 0.000 0.532 134 G N 0.252 108.941 108.800 -0.185 0.000 2.985 134 G HA2 0.486 4.446 3.960 0.000 0.000 0.209 134 G HA3 0.486 4.446 3.960 0.000 0.000 0.209 134 G C 0.916 175.809 174.900 -0.011 0.000 1.165 134 G CA 0.072 45.130 45.100 -0.069 0.000 0.776 134 G HN 1.136 nan 8.290 nan 0.000 0.541 135 G N 0.019 108.809 108.800 -0.017 0.000 2.593 135 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 135 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 135 G C -0.366 174.561 174.900 0.045 0.000 1.312 135 G CA -0.242 44.884 45.100 0.043 0.000 0.896 135 G HN 0.459 nan 8.290 nan 0.000 0.574 136 E N -0.836 119.417 120.200 0.088 0.000 2.214 136 E HA 0.483 4.833 4.350 0.000 0.000 0.274 136 E C 1.450 178.113 176.600 0.106 0.000 0.977 136 E CA -0.456 56.002 56.400 0.098 0.000 0.827 136 E CB 2.070 31.853 29.700 0.138 0.000 1.130 136 E HN 0.332 nan 8.360 nan 0.000 0.394 137 V N 2.241 122.190 119.914 0.059 0.000 2.261 137 V HA -0.285 3.835 4.120 0.000 0.000 0.246 137 V C 1.711 177.801 176.094 -0.007 0.000 1.047 137 V CA 1.832 64.108 62.300 -0.041 0.000 1.015 137 V CB -0.536 31.180 31.823 -0.177 0.000 0.642 137 V HN 0.677 nan 8.190 nan 0.000 0.446 138 F N 0.654 120.651 119.950 0.079 0.000 2.126 138 F HA -0.210 4.317 4.527 0.000 0.000 0.299 138 F C 2.396 178.274 175.800 0.129 0.000 1.096 138 F CA 1.787 59.858 58.000 0.118 0.000 1.255 138 F CB -0.654 38.429 39.000 0.139 0.000 0.997 138 F HN 0.229 nan 8.300 nan 0.000 0.479 139 D N -1.026 119.543 120.400 0.280 0.000 2.178 139 D HA -0.229 4.411 4.640 0.000 0.000 0.201 139 D C 1.860 178.278 176.300 0.196 0.000 0.980 139 D CA 1.195 55.319 54.000 0.207 0.000 0.842 139 D CB -0.620 40.279 40.800 0.166 0.000 0.948 139 D HN 0.383 nan 8.370 nan 0.000 0.472 140 Y N 1.382 121.715 120.300 0.055 0.000 2.395 140 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 140 Y C 2.033 177.954 175.900 0.036 0.000 1.123 140 Y CA 0.558 58.668 58.100 0.016 0.000 1.227 140 Y CB -0.248 38.151 38.460 -0.102 0.000 1.012 140 Y HN -0.132 nan 8.280 nan 0.000 0.552 141 L N -1.446 119.912 121.223 0.224 0.000 2.005 141 L HA -0.187 4.153 4.340 0.000 0.000 0.207 141 L C 2.396 179.322 176.870 0.094 0.000 1.072 141 L CA 1.119 56.040 54.840 0.134 0.000 0.744 141 L CB -0.952 41.144 42.059 0.062 0.000 0.895 141 L HN 0.023 nan 8.230 nan 0.000 0.433 142 V N 0.461 120.451 119.914 0.126 0.000 2.231 142 V HA -0.399 3.721 4.120 0.000 0.000 0.250 142 V C 2.804 178.928 176.094 0.049 0.000 1.058 142 V CA 2.175 64.536 62.300 0.102 0.000 1.022 142 V CB -1.020 30.879 31.823 0.127 0.000 0.640 142 V HN 0.534 nan 8.190 nan 0.000 0.445 143 A N -1.530 121.318 122.820 0.046 0.000 1.917 143 A HA -0.262 4.058 4.320 0.000 0.000 0.219 143 A C 1.978 179.498 177.584 -0.107 0.000 1.182 143 A CA 2.219 54.252 52.037 -0.007 0.000 0.633 143 A CB -0.619 18.415 19.000 0.056 0.000 0.819 143 A HN 0.801 nan 8.150 nan 0.000 0.448 144 H N -2.101 116.788 119.070 -0.302 0.000 2.893 144 H HA 0.359 4.915 4.556 0.000 0.000 0.270 144 H C 1.234 176.475 175.328 -0.144 0.000 1.095 144 H CA -0.034 55.837 56.048 -0.295 0.000 1.186 144 H CB 0.493 29.921 29.762 -0.557 0.000 1.562 144 H HN 0.716 nan 8.280 nan 0.000 0.536 145 G N 2.476 111.293 108.800 0.027 0.000 2.741 145 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 145 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 145 G C 0.042 174.967 174.900 0.043 0.000 1.364 145 G CA -0.258 44.857 45.100 0.025 0.000 0.866 145 G HN 0.534 nan 8.290 nan 0.000 0.555 146 R N -0.902 119.605 120.500 0.012 0.000 2.827 146 R HA 0.515 4.855 4.340 0.000 0.000 0.269 146 R C 0.546 176.861 176.300 0.024 0.000 1.048 146 R CA -0.052 56.052 56.100 0.006 0.000 1.173 146 R CB 0.316 30.601 30.300 -0.025 0.000 1.070 146 R HN 0.543 nan 8.270 nan 0.000 0.498 147 M N 1.181 120.796 119.600 0.024 0.000 2.423 147 M HA 0.290 4.771 4.480 0.000 0.000 0.335 147 M C -0.050 176.267 176.300 0.028 0.000 1.177 147 M CA -0.656 54.668 55.300 0.040 0.000 1.038 147 M CB 1.999 34.620 32.600 0.036 0.000 1.641 147 M HN 0.491 nan 8.290 nan 0.000 0.455 148 K N 1.870 122.287 120.400 0.029 0.000 2.489 148 K HA -0.036 4.284 4.320 0.000 0.000 0.278 148 K C 0.681 177.327 176.600 0.075 0.000 1.000 148 K CA 0.247 56.552 56.287 0.031 0.000 1.012 148 K CB 0.608 33.119 32.500 0.018 0.000 0.903 148 K HN 0.690 nan 8.250 nan 0.000 0.485 149 E N 2.045 122.318 120.200 0.121 0.000 2.114 149 E HA -0.271 4.079 4.350 0.000 0.000 0.199 149 E C 1.617 178.304 176.600 0.145 0.000 1.008 149 E CA 1.378 57.931 56.400 0.254 0.000 0.810 149 E CB 0.120 30.048 29.700 0.380 0.000 0.739 149 E HN 0.352 nan 8.360 nan 0.000 0.456 150 K N 0.741 121.165 120.400 0.040 0.000 2.103 150 K HA -0.188 4.132 4.320 0.000 0.000 0.207 150 K C 1.948 178.537 176.600 -0.017 0.000 1.048 150 K CA 1.124 57.392 56.287 -0.032 0.000 0.930 150 K CB -0.046 32.438 32.500 -0.027 0.000 0.716 150 K HN 0.204 nan 8.250 nan 0.000 0.444 151 E N -0.534 119.675 120.200 0.016 0.000 2.170 151 E HA -0.036 4.314 4.350 0.000 0.000 0.191 151 E C 1.776 178.391 176.600 0.026 0.000 0.981 151 E CA 0.519 56.922 56.400 0.005 0.000 0.830 151 E CB 0.120 29.819 29.700 -0.001 0.000 0.775 151 E HN 0.240 nan 8.360 nan 0.000 0.470 152 A N 1.809 124.679 122.820 0.083 0.000 1.883 152 A HA -0.228 4.092 4.320 0.000 0.000 0.217 152 A C 2.176 179.899 177.584 0.232 0.000 1.186 152 A CA 1.688 53.811 52.037 0.143 0.000 0.624 152 A CB -0.619 18.503 19.000 0.203 0.000 0.822 152 A HN 0.201 nan 8.150 nan 0.000 0.444 153 R N -0.398 120.194 120.500 0.154 0.000 2.113 153 R HA -0.210 4.130 4.340 0.000 0.000 0.244 153 R C 2.235 178.544 176.300 0.015 0.000 1.142 153 R CA 1.845 57.873 56.100 -0.119 0.000 0.953 153 R CB -0.442 29.567 30.300 -0.485 0.000 0.860 153 R HN 0.468 nan 8.270 nan 0.000 0.438 154 A N 0.225 123.053 122.820 0.012 0.000 1.930 154 A HA -0.133 4.187 4.320 0.000 0.000 0.217 154 A C 1.987 179.580 177.584 0.015 0.000 1.175 154 A CA 1.522 53.566 52.037 0.010 0.000 0.627 154 A CB -0.194 18.806 19.000 0.001 0.000 0.815 154 A HN 0.265 nan 8.150 nan 0.000 0.443 155 K N -1.448 118.976 120.400 0.040 0.000 2.044 155 K HA 0.093 4.413 4.320 0.000 0.000 0.204 155 K C 1.560 178.230 176.600 0.116 0.000 1.049 155 K CA 1.031 57.334 56.287 0.028 0.000 0.945 155 K CB -0.402 32.093 32.500 -0.009 0.000 0.724 155 K HN 0.348 nan 8.250 nan 0.000 0.440 156 F N 2.017 121.974 119.950 0.012 0.000 2.202 156 F HA -0.172 4.355 4.527 0.000 0.000 0.301 156 F C 1.778 177.585 175.800 0.012 0.000 1.082 156 F CA 1.390 59.417 58.000 0.044 0.000 1.313 156 F CB -0.007 39.105 39.000 0.185 0.000 1.024 156 F HN -0.056 nan 8.300 nan 0.000 0.495 157 R N -0.268 120.261 120.500 0.048 0.000 2.073 157 R HA -0.194 4.146 4.340 0.000 0.000 0.234 157 R C 2.194 178.427 176.300 -0.113 0.000 1.134 157 R CA 1.900 57.950 56.100 -0.084 0.000 0.952 157 R CB -0.614 29.607 30.300 -0.131 0.000 0.850 157 R HN 0.393 nan 8.270 nan 0.000 0.433 158 Q N 0.324 120.076 119.800 -0.078 0.000 2.096 158 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 158 Q C 2.183 178.104 176.000 -0.132 0.000 0.982 158 Q CA 1.415 57.174 55.803 -0.074 0.000 0.850 158 Q CB -0.166 28.537 28.738 -0.060 0.000 0.901 158 Q HN 0.405 nan 8.270 nan 0.000 0.422 159 I N -0.176 120.293 120.570 -0.168 0.000 2.202 159 I HA -0.232 3.938 4.170 0.000 0.000 0.242 159 I C 2.208 178.144 176.117 -0.302 0.000 1.091 159 I CA 0.780 61.943 61.300 -0.229 0.000 1.368 159 I CB -0.198 37.694 38.000 -0.180 0.000 1.058 159 I HN 0.033 nan 8.210 nan 0.000 0.410 160 V N 0.158 119.840 119.914 -0.387 0.000 2.427 160 V HA -0.276 3.844 4.120 0.000 0.000 0.248 160 V C 2.652 178.640 176.094 -0.177 0.000 1.051 160 V CA 2.202 64.293 62.300 -0.347 0.000 1.048 160 V CB -0.403 31.146 31.823 -0.456 0.000 0.666 160 V HN 0.528 nan 8.190 nan 0.000 0.456 161 S N 0.248 115.873 115.700 -0.124 0.000 2.355 161 S HA -0.157 4.313 4.470 0.000 0.000 0.222 161 S C 2.163 176.730 174.600 -0.055 0.000 1.031 161 S CA 1.631 59.837 58.200 0.010 0.000 0.993 161 S CB -0.329 62.929 63.200 0.098 0.000 0.859 161 S HN 0.577 nan 8.310 nan 0.000 0.453 162 A N 1.085 123.706 122.820 -0.331 0.000 1.883 162 A HA -0.016 4.304 4.320 0.000 0.000 0.217 162 A C 2.425 179.842 177.584 -0.279 0.000 1.186 162 A CA 1.981 53.633 52.037 -0.642 0.000 0.624 162 A CB -1.257 17.403 19.000 -0.565 0.000 0.822 162 A HN 0.495 nan 8.150 nan 0.000 0.444 163 V N 0.053 119.810 119.914 -0.262 0.000 2.295 163 V HA -0.271 3.849 4.120 0.000 0.000 0.246 163 V C 2.800 178.879 176.094 -0.025 0.000 1.049 163 V CA 2.191 64.344 62.300 -0.245 0.000 1.024 163 V CB -0.721 30.907 31.823 -0.325 0.000 0.648 163 V HN 0.678 nan 8.190 nan 0.000 0.447 164 Q N -0.571 119.260 119.800 0.052 0.000 2.096 164 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 164 Q C 2.235 178.321 176.000 0.143 0.000 0.982 164 Q CA 2.426 58.320 55.803 0.152 0.000 0.850 164 Q CB -0.464 28.343 28.738 0.116 0.000 0.901 164 Q HN 0.770 nan 8.270 nan 0.000 0.422 165 Y N 0.499 120.809 120.300 0.015 0.000 2.128 165 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 165 Y C 2.547 178.459 175.900 0.020 0.000 1.154 165 Y CA 1.800 59.944 58.100 0.073 0.000 1.149 165 Y CB -0.758 37.783 38.460 0.135 0.000 0.976 165 Y HN 0.219 nan 8.280 nan 0.000 0.505 166 C N 0.479 119.656 119.300 -0.205 0.000 2.385 166 C HA -0.282 4.178 4.460 0.000 0.000 0.275 166 C C 2.462 177.091 174.990 -0.601 0.000 1.207 166 C CA 1.968 60.760 59.018 -0.376 0.000 1.760 166 C CB -1.737 25.885 27.740 -0.196 0.000 2.051 166 C HN 0.696 nan 8.230 nan 0.000 0.467 167 H N -0.061 118.846 119.070 -0.271 0.000 2.518 167 H HA -0.131 4.426 4.556 0.000 0.000 0.292 167 H C 2.143 177.340 175.328 -0.219 0.000 1.068 167 H CA 1.125 57.018 56.048 -0.258 0.000 1.275 167 H CB -0.121 29.578 29.762 -0.106 0.000 1.375 167 H HN 0.666 nan 8.280 nan 0.000 0.563 168 Q N -0.206 119.518 119.800 -0.127 0.000 2.424 168 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 168 Q C 1.463 177.383 176.000 -0.133 0.000 0.933 168 Q CA 0.486 56.237 55.803 -0.087 0.000 0.929 168 Q CB 0.563 29.273 28.738 -0.047 0.000 1.037 168 Q HN 0.348 nan 8.270 nan 0.000 0.511 169 K N -0.321 119.947 120.400 -0.221 0.000 2.367 169 K HA 0.113 4.433 4.320 0.000 0.000 0.198 169 K C 0.011 176.667 176.600 0.093 0.000 1.132 169 K CA 0.528 56.756 56.287 -0.097 0.000 0.941 169 K CB 0.912 33.312 32.500 -0.165 0.000 1.052 169 K HN 0.130 nan 8.250 nan 0.000 0.507 170 Y N -1.369 118.875 120.300 -0.093 0.000 2.655 170 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 170 Y C -0.685 175.162 175.900 -0.087 0.000 1.154 170 Y CA -1.799 56.262 58.100 -0.066 0.000 1.055 170 Y CB 0.549 38.980 38.460 -0.047 0.000 1.295 170 Y HN -0.322 nan 8.280 nan 0.000 0.465 171 I N 3.117 123.669 120.570 -0.029 0.000 2.416 171 I HA 0.205 4.376 4.170 0.000 0.000 0.288 171 I C -0.186 175.714 176.117 -0.361 0.000 1.051 171 I CA -0.670 60.507 61.300 -0.205 0.000 1.375 171 I CB 0.874 38.755 38.000 -0.199 0.000 1.407 171 I HN 0.492 nan 8.210 nan 0.000 0.516 172 V N 7.515 127.209 119.914 -0.366 0.000 2.406 172 V HA 0.148 4.268 4.120 0.000 0.000 0.272 172 V C 1.191 177.106 176.094 -0.298 0.000 1.043 172 V CA -0.410 61.648 62.300 -0.403 0.000 0.915 172 V CB 0.610 32.077 31.823 -0.594 0.000 0.988 172 V HN 0.617 nan 8.190 nan 0.000 0.466 173 H N 5.788 124.839 119.070 -0.032 0.000 2.539 173 H HA 0.222 4.779 4.556 0.000 0.000 0.269 173 H C 0.731 175.924 175.328 -0.224 0.000 0.980 173 H CA 0.106 56.154 56.048 0.000 0.000 1.152 173 H CB 0.367 30.144 29.762 0.025 0.000 1.407 173 H HN 0.637 nan 8.280 nan 0.000 0.564 174 R N 0.357 120.504 120.500 -0.588 0.000 2.692 174 R HA 0.145 4.485 4.340 0.000 0.000 0.269 174 R C -1.520 174.213 176.300 -0.946 0.000 1.030 174 R CA -0.869 54.738 56.100 -0.822 0.000 0.882 174 R CB 1.165 31.314 30.300 -0.253 0.000 1.250 174 R HN -0.115 nan 8.270 nan 0.000 0.465 175 D N 2.326 122.356 120.400 -0.618 0.000 2.382 175 D HA 0.052 4.693 4.640 0.000 0.000 0.245 175 D C 0.410 176.814 176.300 0.173 0.000 1.120 175 D CA -0.600 53.361 54.000 -0.066 0.000 0.890 175 D CB 0.757 41.671 40.800 0.190 0.000 1.201 175 D HN 0.263 nan 8.370 nan 0.000 0.433 176 L N 1.359 122.843 121.223 0.435 0.000 2.954 176 L HA -0.207 4.133 4.340 0.000 0.000 0.316 176 L C 0.278 177.193 176.870 0.076 0.000 1.192 176 L CA 1.206 56.152 54.840 0.177 0.000 0.863 176 L CB -0.700 41.372 42.059 0.022 0.000 1.198 176 L HN 0.453 nan 8.230 nan 0.000 0.519 177 K N 3.142 123.539 120.400 -0.005 0.000 2.378 177 K HA 0.556 4.877 4.320 0.000 0.000 0.252 177 K C 0.729 177.201 176.600 -0.215 0.000 0.931 177 K CA -0.040 56.190 56.287 -0.095 0.000 0.794 177 K CB 1.647 34.138 32.500 -0.015 0.000 1.181 177 K HN 0.590 nan 8.250 nan 0.000 0.425 178 A N 2.298 124.811 122.820 -0.512 0.000 2.131 178 A HA -0.177 4.143 4.320 0.000 0.000 0.220 178 A C 1.477 179.015 177.584 -0.076 0.000 1.158 178 A CA 1.652 53.412 52.037 -0.461 0.000 0.665 178 A CB -0.390 17.880 19.000 -1.216 0.000 0.795 178 A HN 0.835 nan 8.150 nan 0.000 0.460 179 E N -0.088 120.067 120.200 -0.076 0.000 2.489 179 E HA -0.026 4.324 4.350 0.000 0.000 0.193 179 E C 0.697 177.299 176.600 0.005 0.000 1.057 179 E CA 0.568 56.971 56.400 0.005 0.000 0.866 179 E CB -0.629 29.081 29.700 0.017 0.000 0.916 179 E HN 0.778 nan 8.360 nan 0.000 0.500 180 N N 0.606 119.294 118.700 -0.021 0.000 2.416 180 N HA 0.075 4.815 4.740 0.000 0.000 0.177 180 N C 0.186 175.667 175.510 -0.048 0.000 1.036 180 N CA 0.168 53.198 53.050 -0.034 0.000 0.901 180 N CB 0.164 38.622 38.487 -0.050 0.000 0.976 180 N HN 0.130 nan 8.380 nan 0.000 0.444 181 L N 2.549 123.756 121.223 -0.026 0.000 2.302 181 L HA 0.345 4.685 4.340 0.000 0.000 0.285 181 L C -0.573 176.286 176.870 -0.018 0.000 1.090 181 L CA -0.232 54.588 54.840 -0.033 0.000 0.866 181 L CB 0.062 42.113 42.059 -0.013 0.000 1.244 181 L HN 0.015 nan 8.230 nan 0.000 0.435 182 L N 3.567 124.765 121.223 -0.043 0.000 2.358 182 L HA 0.631 4.971 4.340 0.000 0.000 0.268 182 L C -0.247 176.575 176.870 -0.080 0.000 1.032 182 L CA -0.789 54.025 54.840 -0.043 0.000 0.805 182 L CB 1.596 43.631 42.059 -0.040 0.000 1.253 182 L HN 0.400 nan 8.230 nan 0.000 0.452 183 L N 0.376 121.542 121.223 -0.094 0.000 2.342 183 L HA 0.444 4.784 4.340 0.000 0.000 0.271 183 L C -0.571 176.220 176.870 -0.132 0.000 1.008 183 L CA -0.772 53.991 54.840 -0.130 0.000 0.818 183 L CB 1.817 43.770 42.059 -0.177 0.000 1.296 183 L HN 0.602 nan 8.230 nan 0.000 0.427 184 D N 0.798 121.121 120.400 -0.129 0.000 2.432 184 D HA 0.179 4.819 4.640 0.000 0.000 0.258 184 D C 1.241 177.467 176.300 -0.123 0.000 1.146 184 D CA -0.281 53.636 54.000 -0.138 0.000 1.015 184 D CB 0.983 41.723 40.800 -0.099 0.000 1.107 184 D HN 0.540 nan 8.370 nan 0.000 0.529 185 G N -0.487 108.242 108.800 -0.119 0.000 2.550 185 G HA2 -0.283 3.677 3.960 0.000 0.000 0.222 185 G HA3 -0.283 3.677 3.960 0.000 0.000 0.222 185 G C 0.618 175.489 174.900 -0.049 0.000 1.113 185 G CA 0.992 46.049 45.100 -0.071 0.000 0.748 185 G HN 0.563 nan 8.290 nan 0.000 0.585 186 D N -0.503 119.864 120.400 -0.055 0.000 2.368 186 D HA 0.221 4.861 4.640 0.000 0.000 0.218 186 D C 1.479 177.735 176.300 -0.073 0.000 1.112 186 D CA -0.221 53.750 54.000 -0.048 0.000 0.834 186 D CB 0.352 41.130 40.800 -0.037 0.000 0.953 186 D HN 0.026 nan 8.370 nan 0.000 0.505 187 M N -0.345 119.193 119.600 -0.103 0.000 2.939 187 M HA -0.197 4.283 4.480 0.000 0.000 0.202 187 M C -0.718 175.493 176.300 -0.147 0.000 0.592 187 M CA 0.429 55.633 55.300 -0.160 0.000 0.749 187 M CB -2.059 30.436 32.600 -0.175 0.000 2.692 187 M HN 0.048 nan 8.290 nan 0.000 0.382 188 N N 1.059 119.693 118.700 -0.110 0.000 2.518 188 N HA 0.383 5.123 4.740 0.000 0.000 0.283 188 N C 0.319 175.767 175.510 -0.103 0.000 1.119 188 N CA -0.418 52.576 53.050 -0.094 0.000 0.983 188 N CB 1.049 39.494 38.487 -0.069 0.000 1.139 188 N HN 0.230 nan 8.380 nan 0.000 0.465 189 I N 1.940 122.450 120.570 -0.099 0.000 2.710 189 I HA -0.056 4.114 4.170 0.000 0.000 0.286 189 I C 0.613 176.676 176.117 -0.090 0.000 1.181 189 I CA 0.632 61.871 61.300 -0.101 0.000 1.430 189 I CB -0.013 37.927 38.000 -0.099 0.000 1.367 189 I HN 0.156 nan 8.210 nan 0.000 0.577 190 K N 6.826 127.171 120.400 -0.092 0.000 2.535 190 K HA 0.414 4.734 4.320 0.000 0.000 0.253 190 K C -0.827 175.717 176.600 -0.093 0.000 0.953 190 K CA -0.898 55.339 56.287 -0.084 0.000 0.863 190 K CB 2.035 34.493 32.500 -0.069 0.000 1.111 190 K HN 0.309 nan 8.250 nan 0.000 0.431 191 I N 2.393 122.892 120.570 -0.119 0.000 2.452 191 I HA 0.082 4.252 4.170 0.000 0.000 0.287 191 I C 0.232 176.288 176.117 -0.102 0.000 1.079 191 I CA 0.308 61.530 61.300 -0.130 0.000 1.387 191 I CB 0.896 38.783 38.000 -0.188 0.000 1.404 191 I HN 0.586 nan 8.210 nan 0.000 0.522 192 A N 4.796 127.565 122.820 -0.085 0.000 2.318 192 A HA 0.589 4.909 4.320 0.000 0.000 0.324 192 A C -0.034 177.479 177.584 -0.119 0.000 1.170 192 A CA -0.425 51.560 52.037 -0.087 0.000 0.810 192 A CB 0.451 19.427 19.000 -0.040 0.000 1.198 192 A HN 0.784 nan 8.150 nan 0.000 0.484 193 D N -0.093 120.141 120.400 -0.276 0.000 2.835 193 D HA -0.160 4.480 4.640 0.000 0.000 0.230 193 D C -0.491 175.582 176.300 -0.378 0.000 1.130 193 D CA 0.992 54.698 54.000 -0.489 0.000 0.738 193 D CB -1.418 39.348 40.800 -0.056 0.000 1.090 193 D HN 0.510 nan 8.370 nan 0.000 0.433 194 F N 1.212 120.863 119.950 -0.498 0.000 2.502 194 F HA 0.413 4.940 4.527 0.000 0.000 0.371 194 F C 1.605 177.319 175.800 -0.143 0.000 1.083 194 F CA 0.608 58.459 58.000 -0.248 0.000 1.174 194 F CB 0.170 39.060 39.000 -0.182 0.000 1.096 194 F HN 0.272 nan 8.300 nan 0.000 0.545 195 G N 5.169 113.863 108.800 -0.177 0.000 2.184 195 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 195 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 195 G C 0.519 175.503 174.900 0.140 0.000 0.975 195 G CA 0.018 44.972 45.100 -0.243 0.000 0.642 195 G HN 0.623 nan 8.290 nan 0.000 0.536 196 F N 1.240 121.161 119.950 -0.047 0.000 2.485 196 F HA 0.391 4.918 4.527 0.000 0.000 0.327 196 F C 1.556 177.346 175.800 -0.016 0.000 1.203 196 F CA -0.024 57.964 58.000 -0.020 0.000 1.295 196 F CB 0.684 39.684 39.000 0.001 0.000 1.191 196 F HN 0.211 nan 8.300 nan 0.000 0.588 197 S N 1.133 116.907 115.700 0.123 0.000 2.580 197 S HA 0.039 4.509 4.470 0.000 0.000 0.274 197 S C 0.651 175.256 174.600 0.008 0.000 1.329 197 S CA -0.579 57.628 58.200 0.012 0.000 1.036 197 S CB 0.636 63.787 63.200 -0.083 0.000 0.919 197 S HN 0.660 nan 8.310 nan 0.000 0.515 198 N N 1.996 120.667 118.700 -0.047 0.000 2.417 198 N HA -0.131 4.609 4.740 0.000 0.000 0.187 198 N C 1.640 177.063 175.510 -0.144 0.000 1.027 198 N CA 1.038 54.053 53.050 -0.058 0.000 0.891 198 N CB -0.061 38.381 38.487 -0.075 0.000 0.956 198 N HN 0.747 nan 8.380 nan 0.000 0.442 199 E N -0.346 119.648 120.200 -0.344 0.000 2.160 199 E HA -0.155 4.195 4.350 0.000 0.000 0.195 199 E C -0.013 176.177 176.600 -0.684 0.000 0.991 199 E CA 0.920 56.868 56.400 -0.753 0.000 0.810 199 E CB 0.105 29.035 29.700 -1.284 0.000 0.742 199 E HN 0.444 nan 8.360 nan 0.000 0.466 200 F N -0.054 119.869 119.950 -0.045 0.000 2.791 200 F HA 0.140 4.667 4.527 0.000 0.000 0.308 200 F C 0.946 176.779 175.800 0.056 0.000 1.138 200 F CA -0.623 57.390 58.000 0.022 0.000 1.294 200 F CB 0.328 39.320 39.000 -0.013 0.000 0.975 200 F HN -0.134 nan 8.300 nan 0.000 0.512 201 T N -1.850 112.807 114.554 0.172 0.000 3.225 201 T HA 0.593 4.944 4.350 0.000 0.000 0.347 201 T C -0.166 174.608 174.700 0.123 0.000 1.254 201 T CA -0.534 61.649 62.100 0.137 0.000 0.950 201 T CB 1.123 70.050 68.868 0.098 0.000 1.873 201 T HN -0.142 nan 8.240 nan 0.000 0.563 202 V N 0.614 120.585 119.914 0.094 0.000 2.874 202 V HA 0.493 4.613 4.120 0.000 0.000 0.269 202 V C 0.742 176.879 176.094 0.071 0.000 1.359 202 V CA -0.544 61.806 62.300 0.083 0.000 0.927 202 V CB 0.659 32.534 31.823 0.087 0.000 1.101 202 V HN 1.442 nan 8.190 nan 0.000 0.469 214 P HA 0.141 nan 4.420 nan 0.000 0.255 214 P C 0.377 177.506 177.300 -0.285 0.000 1.301 214 P CA 0.367 63.336 63.100 -0.219 0.000 0.817 214 P CB -0.256 31.277 31.700 -0.279 0.000 1.259 215 Y N -0.475 119.931 120.300 0.178 0.000 2.490 215 Y HA 0.361 4.911 4.550 0.000 0.000 0.281 215 Y C 1.360 177.461 175.900 0.334 0.000 1.174 215 Y CA -0.537 57.697 58.100 0.225 0.000 1.295 215 Y CB -0.336 38.198 38.460 0.124 0.000 1.062 215 Y HN -0.098 nan 8.280 nan 0.000 0.522 216 A N 0.917 123.951 122.820 0.356 0.000 2.304 216 A HA 0.755 5.075 4.320 0.000 0.000 0.301 216 A C 0.227 177.923 177.584 0.186 0.000 1.132 216 A CA -0.362 51.806 52.037 0.219 0.000 0.819 216 A CB 0.178 19.138 19.000 -0.067 0.000 1.094 216 A HN 0.269 nan 8.150 nan 0.000 0.492 217 A N 3.082 125.859 122.820 -0.072 0.000 2.322 217 A HA 0.627 4.947 4.320 0.000 0.000 0.269 217 A C -1.526 175.772 177.584 -0.477 0.000 1.094 217 A CA -1.429 50.215 52.037 -0.654 0.000 0.807 217 A CB -0.148 18.596 19.000 -0.427 0.000 1.047 217 A HN 0.569 nan 8.150 nan 0.000 0.487 218 P HA -0.270 nan 4.420 nan 0.000 0.211 218 P C 1.409 178.598 177.300 -0.185 0.000 1.181 218 P CA 1.924 64.787 63.100 -0.396 0.000 0.929 218 P CB -0.102 31.263 31.700 -0.559 0.000 0.789 219 E N 0.015 120.075 120.200 -0.233 0.000 2.253 219 E HA -0.227 4.124 4.350 0.000 0.000 0.202 219 E C 1.987 178.524 176.600 -0.104 0.000 1.014 219 E CA 1.396 57.715 56.400 -0.136 0.000 0.823 219 E CB -1.370 28.252 29.700 -0.130 0.000 0.736 219 E HN 0.269 nan 8.360 nan 0.000 0.478 220 L N -0.565 120.575 121.223 -0.138 0.000 2.313 220 L HA 0.021 4.361 4.340 0.000 0.000 0.214 220 L C 1.929 178.660 176.870 -0.231 0.000 1.119 220 L CA 0.507 55.247 54.840 -0.167 0.000 0.809 220 L CB -0.081 41.859 42.059 -0.199 0.000 0.933 220 L HN -0.030 nan 8.230 nan 0.000 0.449 221 F N -0.833 119.043 119.950 -0.123 0.000 2.748 221 F HA -0.078 4.449 4.527 0.000 0.000 0.299 221 F C 2.033 177.781 175.800 -0.087 0.000 1.154 221 F CA 0.424 58.362 58.000 -0.103 0.000 1.446 221 F CB -0.088 38.832 39.000 -0.134 0.000 1.112 221 F HN 0.088 nan 8.300 nan 0.000 0.584 222 Q N -0.246 119.584 119.800 0.049 0.000 2.444 222 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 222 Q C 1.872 177.864 176.000 -0.013 0.000 0.948 222 Q CA 0.692 56.500 55.803 0.009 0.000 0.946 222 Q CB -0.156 28.570 28.738 -0.019 0.000 1.027 222 Q HN 0.360 nan 8.270 nan 0.000 0.513 223 G N 0.061 108.840 108.800 -0.034 0.000 2.168 223 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 223 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 223 G C -0.118 174.760 174.900 -0.038 0.000 0.977 223 G CA 0.237 45.312 45.100 -0.042 0.000 0.659 223 G HN 0.146 nan 8.290 nan 0.000 0.533 224 K N 0.772 121.148 120.400 -0.041 0.000 2.485 224 K HA 0.400 4.720 4.320 0.000 0.000 0.277 224 K C 0.820 177.405 176.600 -0.025 0.000 0.990 224 K CA 0.206 56.471 56.287 -0.037 0.000 0.994 224 K CB 0.361 32.832 32.500 -0.049 0.000 0.906 224 K HN 0.353 nan 8.250 nan 0.000 0.488 225 K N 1.478 121.874 120.400 -0.007 0.000 2.126 225 K HA 0.127 4.447 4.320 0.000 0.000 0.257 225 K C -0.417 176.219 176.600 0.060 0.000 1.007 225 K CA -0.521 55.786 56.287 0.033 0.000 0.928 225 K CB 0.050 32.573 32.500 0.038 0.000 1.013 225 K HN 0.404 nan 8.250 nan 0.000 0.473 226 Y N 2.649 122.948 120.300 -0.003 0.000 2.650 226 Y HA -0.056 4.494 4.550 0.000 0.000 0.331 226 Y C 0.242 176.155 175.900 0.022 0.000 1.165 226 Y CA 0.278 58.387 58.100 0.016 0.000 1.473 226 Y CB 0.252 38.735 38.460 0.038 0.000 1.224 226 Y HN 0.751 nan 8.280 nan 0.000 0.533 227 D N 3.360 123.448 120.400 -0.520 0.000 2.571 227 D HA 0.431 5.071 4.640 0.000 0.000 0.239 227 D C 0.599 176.612 176.300 -0.478 0.000 1.267 227 D CA 0.432 54.230 54.000 -0.337 0.000 0.823 227 D CB 0.120 40.809 40.800 -0.185 0.000 1.056 227 D HN 0.878 nan 8.370 nan 0.000 0.494 228 G N 1.228 109.433 108.800 -0.992 0.000 2.318 228 G HA2 -0.091 3.869 3.960 0.000 0.000 0.367 228 G HA3 -0.091 3.869 3.960 0.000 0.000 0.367 228 G C -2.291 172.351 174.900 -0.431 0.000 1.260 228 G CA -0.258 44.499 45.100 -0.571 0.000 1.055 228 G HN -0.081 nan 8.290 nan 0.000 0.484 229 P HA 0.049 nan 4.420 nan 0.000 0.218 229 P C 1.723 178.995 177.300 -0.047 0.000 1.149 229 P CA 2.803 65.791 63.100 -0.186 0.000 0.817 229 P CB -0.362 31.124 31.700 -0.356 0.000 0.785 230 E N 0.411 120.551 120.200 -0.099 0.000 2.187 230 E HA -0.177 4.173 4.350 0.000 0.000 0.199 230 E C 2.183 178.805 176.600 0.037 0.000 1.004 230 E CA 1.882 58.267 56.400 -0.025 0.000 0.813 230 E CB -1.668 28.002 29.700 -0.050 0.000 0.736 230 E HN 0.135 nan 8.360 nan 0.000 0.468 231 V N 1.679 121.582 119.914 -0.018 0.000 2.346 231 V HA -0.189 3.931 4.120 0.000 0.000 0.244 231 V C 2.081 178.349 176.094 0.291 0.000 1.037 231 V CA 1.805 64.164 62.300 0.099 0.000 1.029 231 V CB -0.464 31.356 31.823 -0.006 0.000 0.663 231 V HN 0.508 nan 8.190 nan 0.000 0.454 232 D N 0.155 120.763 120.400 0.346 0.000 2.191 232 D HA -0.185 4.455 4.640 0.000 0.000 0.195 232 D C 2.065 178.525 176.300 0.266 0.000 1.003 232 D CA 1.403 55.615 54.000 0.353 0.000 0.867 232 D CB -0.462 40.572 40.800 0.391 0.000 0.926 232 D HN 0.331 nan 8.370 nan 0.000 0.450 233 V N 0.495 120.547 119.914 0.231 0.000 2.407 233 V HA -0.187 3.934 4.120 0.000 0.000 0.248 233 V C 2.090 178.333 176.094 0.248 0.000 1.055 233 V CA 1.235 63.656 62.300 0.201 0.000 1.049 233 V CB -0.396 31.520 31.823 0.156 0.000 0.662 233 V HN 0.416 nan 8.190 nan 0.000 0.455 234 W N 0.971 122.343 121.300 0.121 0.000 2.381 234 W HA -0.171 4.489 4.660 0.000 0.000 0.301 234 W C 2.419 179.037 176.519 0.165 0.000 1.205 234 W CA 1.875 59.294 57.345 0.123 0.000 1.285 234 W CB -0.305 29.218 29.460 0.106 0.000 1.133 234 W HN 0.357 nan 8.180 nan 0.000 0.521 235 S N 1.266 117.213 115.700 0.413 0.000 2.402 235 S HA -0.180 4.291 4.470 0.000 0.000 0.229 235 S C 1.704 176.458 174.600 0.258 0.000 1.021 235 S CA 1.103 59.523 58.200 0.366 0.000 0.974 235 S CB -0.648 62.762 63.200 0.350 0.000 0.800 235 S HN 0.075 nan 8.310 nan 0.000 0.484 236 L N 1.959 123.314 121.223 0.221 0.000 2.093 236 L HA 0.048 4.389 4.340 0.000 0.000 0.208 236 L C 2.485 179.503 176.870 0.247 0.000 1.085 236 L CA 1.561 56.565 54.840 0.273 0.000 0.755 236 L CB -1.668 40.521 42.059 0.216 0.000 0.904 236 L HN 0.386 nan 8.230 nan 0.000 0.435 237 G N -1.438 107.390 108.800 0.047 0.000 2.404 237 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 237 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 237 G C 1.654 176.434 174.900 -0.201 0.000 1.174 237 G CA 0.942 45.947 45.100 -0.160 0.000 0.780 237 G HN 0.267 nan 8.290 nan 0.000 0.537 238 V N 1.096 120.917 119.914 -0.155 0.000 2.332 238 V HA -0.192 3.928 4.120 0.000 0.000 0.248 238 V C 2.768 178.978 176.094 0.193 0.000 1.055 238 V CA 1.631 63.930 62.300 -0.002 0.000 1.038 238 V CB -0.400 31.525 31.823 0.169 0.000 0.651 238 V HN 0.380 nan 8.190 nan 0.000 0.450 239 I N -0.904 119.819 120.570 0.256 0.000 2.179 239 I HA -0.235 3.935 4.170 0.000 0.000 0.242 239 I C 2.394 178.499 176.117 -0.020 0.000 1.088 239 I CA 1.311 62.750 61.300 0.232 0.000 1.357 239 I CB -0.295 37.863 38.000 0.263 0.000 1.051 239 I HN 0.260 nan 8.210 nan 0.000 0.409 240 L N -0.094 121.016 121.223 -0.188 0.000 1.956 240 L HA -0.331 4.009 4.340 0.000 0.000 0.216 240 L C 2.694 179.372 176.870 -0.321 0.000 1.073 240 L CA 2.199 56.712 54.840 -0.543 0.000 0.762 240 L CB -0.688 40.886 42.059 -0.809 0.000 0.889 240 L HN 0.264 nan 8.230 nan 0.000 0.433 241 Y N 0.547 120.634 120.300 -0.354 0.000 2.241 241 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 241 Y C 2.493 178.285 175.900 -0.179 0.000 1.166 241 Y CA 2.387 60.307 58.100 -0.299 0.000 1.203 241 Y CB -0.232 38.028 38.460 -0.334 0.000 0.977 241 Y HN 0.231 nan 8.280 nan 0.000 0.529 242 T N 0.313 114.910 114.554 0.071 0.000 2.814 242 T HA -0.093 4.257 4.350 0.000 0.000 0.254 242 T C 1.994 176.649 174.700 -0.075 0.000 1.037 242 T CA 1.241 63.392 62.100 0.084 0.000 1.143 242 T CB -0.484 68.500 68.868 0.194 0.000 0.866 242 T HN 0.261 nan 8.240 nan 0.000 0.431 243 L N 1.349 122.483 121.223 -0.148 0.000 2.137 243 L HA -0.114 4.226 4.340 0.000 0.000 0.213 243 L C 2.594 179.396 176.870 -0.112 0.000 1.085 243 L CA 1.333 56.088 54.840 -0.142 0.000 0.760 243 L CB -0.507 41.462 42.059 -0.149 0.000 0.893 243 L HN 0.262 nan 8.230 nan 0.000 0.434 244 V N -3.818 115.987 119.914 -0.182 0.000 3.523 244 V HA 0.030 4.150 4.120 0.000 0.000 0.255 244 V C 2.182 178.213 176.094 -0.105 0.000 1.226 244 V CA 1.057 63.273 62.300 -0.141 0.000 1.092 244 V CB 0.771 32.489 31.823 -0.175 0.000 0.817 244 V HN 0.418 nan 8.190 nan 0.000 0.458 245 S N 0.032 115.579 115.700 -0.255 0.000 2.470 245 S HA 0.333 4.803 4.470 0.000 0.000 0.222 245 S C 1.926 176.513 174.600 -0.022 0.000 1.024 245 S CA 1.364 59.441 58.200 -0.205 0.000 0.931 245 S CB 0.330 63.142 63.200 -0.647 0.000 0.791 245 S HN 1.919 nan 8.310 nan 0.000 0.513 246 G N 0.725 109.509 108.800 -0.027 0.000 2.195 246 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 246 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 246 G C 0.229 175.177 174.900 0.081 0.000 0.984 246 G CA 0.559 45.677 45.100 0.030 0.000 0.633 246 G HN 1.705 nan 8.290 nan 0.000 0.525 247 S N -0.827 114.934 115.700 0.103 0.000 2.697 247 S HA 0.831 5.301 4.470 0.000 0.000 0.289 247 S C -0.209 174.551 174.600 0.268 0.000 1.149 247 S CA -0.951 57.350 58.200 0.169 0.000 0.850 247 S CB 2.008 65.292 63.200 0.139 0.000 1.151 247 S HN 0.749 nan 8.310 nan 0.000 0.491 248 L N 1.774 123.118 121.223 0.202 0.000 2.395 248 L HA 0.393 4.733 4.340 0.000 0.000 0.269 248 L C -1.197 175.622 176.870 -0.086 0.000 1.133 248 L CA -2.012 52.902 54.840 0.124 0.000 0.812 248 L CB 0.782 42.869 42.059 0.048 0.000 1.125 248 L HN 0.625 nan 8.230 nan 0.000 0.452 249 P HA -0.052 nan 4.420 nan 0.000 0.225 249 P C -0.248 176.493 177.300 -0.930 0.000 1.156 249 P CA 1.016 63.387 63.100 -1.216 0.000 0.787 249 P CB 0.231 30.777 31.700 -1.923 0.000 0.802 250 F N 0.077 119.924 119.950 -0.171 0.000 2.499 250 F HA 0.449 4.976 4.527 0.000 0.000 0.333 250 F C 0.269 176.030 175.800 -0.066 0.000 1.138 250 F CA -0.952 56.996 58.000 -0.087 0.000 0.945 250 F CB 1.363 40.334 39.000 -0.048 0.000 1.181 250 F HN -0.301 nan 8.300 nan 0.000 0.435 251 D N 1.022 121.490 120.400 0.113 0.000 2.414 251 D HA 0.810 5.450 4.640 0.000 0.000 0.241 251 D C -0.538 175.789 176.300 0.046 0.000 1.008 251 D CA -0.439 53.597 54.000 0.060 0.000 1.001 251 D CB 2.401 43.225 40.800 0.040 0.000 1.277 251 D HN 0.744 nan 8.370 nan 0.000 0.538 252 G N 0.438 109.255 108.800 0.029 0.000 2.768 252 G HA2 0.211 4.171 3.960 0.000 0.000 0.297 252 G HA3 0.211 4.171 3.960 0.000 0.000 0.297 252 G C -0.095 174.815 174.900 0.017 0.000 1.430 252 G CA -0.410 44.700 45.100 0.016 0.000 1.030 252 G HN 0.294 nan 8.290 nan 0.000 0.553 253 Q N 0.302 120.110 119.800 0.014 0.000 2.443 253 Q HA 0.007 4.347 4.340 0.000 0.000 0.213 253 Q C 0.760 176.768 176.000 0.015 0.000 0.982 253 Q CA 1.755 57.567 55.803 0.015 0.000 0.894 253 Q CB -0.218 28.527 28.738 0.012 0.000 0.947 253 Q HN 0.866 nan 8.270 nan 0.000 0.480 254 N N -4.426 114.282 118.700 0.013 0.000 3.521 254 N HA -0.018 4.723 4.740 0.000 0.000 0.228 254 N C -0.420 175.098 175.510 0.014 0.000 1.328 254 N CA -0.272 52.787 53.050 0.016 0.000 0.907 254 N CB -0.194 38.300 38.487 0.012 0.000 1.487 254 N HN -0.054 nan 8.380 nan 0.000 0.503 255 L N 0.230 121.471 121.223 0.031 0.000 2.211 255 L HA -0.208 4.132 4.340 0.000 0.000 0.216 255 L C 2.170 179.054 176.870 0.022 0.000 1.092 255 L CA 1.742 56.615 54.840 0.054 0.000 0.767 255 L CB -0.176 41.932 42.059 0.081 0.000 0.894 255 L HN 0.810 nan 8.230 nan 0.000 0.437 256 K N -0.502 119.899 120.400 0.002 0.000 2.057 256 K HA -0.202 4.118 4.320 0.000 0.000 0.206 256 K C 2.051 178.611 176.600 -0.067 0.000 1.050 256 K CA 1.581 57.853 56.287 -0.024 0.000 0.935 256 K CB -0.029 32.463 32.500 -0.013 0.000 0.715 256 K HN 0.400 nan 8.250 nan 0.000 0.439 257 E N 0.491 120.661 120.200 -0.050 0.000 2.112 257 E HA -0.115 4.235 4.350 0.000 0.000 0.190 257 E C 2.007 178.554 176.600 -0.089 0.000 0.979 257 E CA 0.285 56.653 56.400 -0.055 0.000 0.814 257 E CB 0.079 29.766 29.700 -0.022 0.000 0.762 257 E HN 0.254 nan 8.360 nan 0.000 0.460 258 L N 0.919 122.088 121.223 -0.091 0.000 1.987 258 L HA -0.354 3.986 4.340 0.000 0.000 0.230 258 L C 2.839 179.473 176.870 -0.393 0.000 1.089 258 L CA 2.273 57.022 54.840 -0.153 0.000 0.802 258 L CB -0.515 41.492 42.059 -0.086 0.000 0.905 258 L HN 0.165 nan 8.230 nan 0.000 0.441 259 R N 0.068 120.217 120.500 -0.586 0.000 2.113 259 R HA -0.253 4.087 4.340 0.000 0.000 0.244 259 R C 1.981 177.951 176.300 -0.550 0.000 1.142 259 R CA 2.368 57.879 56.100 -0.982 0.000 0.953 259 R CB -0.288 29.615 30.300 -0.662 0.000 0.860 259 R HN 0.481 nan 8.270 nan 0.000 0.438 260 E N -0.525 119.496 120.200 -0.298 0.000 2.072 260 E HA -0.161 4.189 4.350 0.000 0.000 0.191 260 E C 2.246 178.747 176.600 -0.165 0.000 0.985 260 E CA 1.311 57.599 56.400 -0.187 0.000 0.801 260 E CB -0.048 29.589 29.700 -0.105 0.000 0.750 260 E HN 0.245 nan 8.360 nan 0.000 0.452 261 R N 0.303 120.718 120.500 -0.140 0.000 2.075 261 R HA -0.087 4.253 4.340 0.000 0.000 0.232 261 R C 2.252 178.477 176.300 -0.125 0.000 1.126 261 R CA 0.798 56.883 56.100 -0.024 0.000 0.963 261 R CB -0.466 29.886 30.300 0.086 0.000 0.858 261 R HN 0.030 nan 8.270 nan 0.000 0.435 262 V N 0.915 120.577 119.914 -0.420 0.000 2.332 262 V HA -0.255 3.865 4.120 0.000 0.000 0.248 262 V C 2.082 177.899 176.094 -0.460 0.000 1.055 262 V CA 1.817 63.663 62.300 -0.757 0.000 1.038 262 V CB -0.456 30.958 31.823 -0.682 0.000 0.651 262 V HN 0.296 nan 8.190 nan 0.000 0.450 263 L N -1.109 119.907 121.223 -0.345 0.000 2.291 263 L HA -0.048 4.292 4.340 0.000 0.000 0.214 263 L C 2.754 179.566 176.870 -0.097 0.000 1.120 263 L CA 0.875 55.589 54.840 -0.209 0.000 0.799 263 L CB -0.626 41.322 42.059 -0.184 0.000 0.925 263 L HN 0.184 nan 8.230 nan 0.000 0.446 264 R N 0.684 121.149 120.500 -0.059 0.000 2.081 264 R HA -0.107 4.233 4.340 0.000 0.000 0.235 264 R C 1.633 177.987 176.300 0.090 0.000 1.131 264 R CA 1.288 57.401 56.100 0.022 0.000 0.960 264 R CB -0.611 29.721 30.300 0.053 0.000 0.856 264 R HN 0.504 nan 8.270 nan 0.000 0.436 265 G N 0.679 109.572 108.800 0.155 0.000 2.157 265 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 265 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 265 G C -0.043 175.181 174.900 0.539 0.000 0.979 265 G CA 0.177 45.495 45.100 0.363 0.000 0.650 265 G HN 0.196 nan 8.290 nan 0.000 0.529 266 K N 0.006 120.664 120.400 0.430 0.000 2.143 266 K HA 0.628 4.948 4.320 0.000 0.000 0.272 266 K C -0.211 176.503 176.600 0.191 0.000 1.001 266 K CA -0.446 55.963 56.287 0.204 0.000 0.915 266 K CB 1.355 33.894 32.500 0.066 0.000 1.047 266 K HN 0.573 nan 8.250 nan 0.000 0.458 267 Y N -1.647 118.592 120.300 -0.102 0.000 2.562 267 Y HA 0.514 5.065 4.550 0.000 0.000 0.345 267 Y C -0.437 175.366 175.900 -0.161 0.000 1.045 267 Y CA -1.420 56.486 58.100 -0.324 0.000 1.028 267 Y CB 0.997 39.011 38.460 -0.742 0.000 1.297 267 Y HN 0.283 nan 8.280 nan 0.000 0.463 268 R N 1.920 122.418 120.500 -0.003 0.000 2.357 268 R HA 0.493 4.833 4.340 0.000 0.000 0.296 268 R C -1.314 175.045 176.300 0.099 0.000 1.052 268 R CA -0.713 55.392 56.100 0.009 0.000 0.988 268 R CB 1.066 31.382 30.300 0.027 0.000 1.025 268 R HN 0.613 nan 8.270 nan 0.000 0.469 269 I N 5.082 125.645 120.570 -0.011 0.000 2.304 269 I HA 0.190 4.360 4.170 0.000 0.000 0.291 269 I C -1.895 174.130 176.117 -0.153 0.000 1.018 269 I CA -2.174 59.099 61.300 -0.044 0.000 1.260 269 I CB 0.989 38.940 38.000 -0.083 0.000 1.390 269 I HN 0.344 nan 8.210 nan 0.000 0.475 270 P HA -0.024 nan 4.420 nan 0.000 0.265 270 P C 0.798 177.782 177.300 -0.526 0.000 1.193 270 P CA -0.162 62.591 63.100 -0.578 0.000 0.765 270 P CB 0.231 31.134 31.700 -1.327 0.000 0.823 271 F N 2.547 122.350 119.950 -0.246 0.000 2.192 271 F HA -0.232 4.295 4.527 0.000 0.000 0.301 271 F C 1.553 177.284 175.800 -0.114 0.000 1.079 271 F CA 0.974 58.907 58.000 -0.111 0.000 1.303 271 F CB -1.530 37.470 39.000 -0.000 0.000 1.024 271 F HN 0.384 nan 8.300 nan 0.000 0.494 272 Y N -0.434 119.181 120.300 -1.141 0.000 2.482 272 Y HA 0.318 4.868 4.550 0.000 0.000 0.270 272 Y C 1.277 176.962 175.900 -0.359 0.000 1.152 272 Y CA -1.033 56.572 58.100 -0.825 0.000 1.292 272 Y CB -1.106 36.784 38.460 -0.950 0.000 1.070 272 Y HN 0.167 nan 8.280 nan 0.000 0.528 273 M N 3.088 122.293 119.600 -0.660 0.000 2.269 273 M HA 0.103 4.583 4.480 0.000 0.000 0.350 273 M C 0.552 176.739 176.300 -0.187 0.000 1.429 273 M CA 0.062 55.121 55.300 -0.401 0.000 1.063 273 M CB 0.453 32.757 32.600 -0.494 0.000 1.841 273 M HN 0.472 nan 8.290 nan 0.000 0.455 274 S N 3.344 118.997 115.700 -0.079 0.000 2.576 274 S HA 0.044 4.514 4.470 0.000 0.000 0.272 274 S C 0.939 175.520 174.600 -0.032 0.000 1.352 274 S CA -0.030 58.170 58.200 0.000 0.000 1.021 274 S CB 0.848 64.119 63.200 0.118 0.000 0.887 274 S HN 0.838 nan 8.310 nan 0.000 0.542 275 T N 1.730 116.288 114.554 0.007 0.000 2.665 275 T HA -0.143 4.207 4.350 0.000 0.000 0.268 275 T C 1.177 175.890 174.700 0.022 0.000 1.035 275 T CA 2.006 64.111 62.100 0.007 0.000 1.151 275 T CB -0.723 68.161 68.868 0.026 0.000 0.862 275 T HN 0.713 nan 8.240 nan 0.000 0.438 276 D N 0.149 120.603 120.400 0.090 0.000 2.149 276 D HA -0.082 4.558 4.640 0.000 0.000 0.198 276 D C 2.262 178.594 176.300 0.054 0.000 0.990 276 D CA 0.696 54.792 54.000 0.159 0.000 0.839 276 D CB -0.628 40.370 40.800 0.330 0.000 0.948 276 D HN 0.402 nan 8.370 nan 0.000 0.460 277 C N 0.749 119.952 119.300 -0.162 0.000 2.450 277 C HA -0.012 4.448 4.460 0.000 0.000 0.279 277 C C 2.469 177.219 174.990 -0.399 0.000 1.335 277 C CA 0.682 59.276 59.018 -0.707 0.000 1.749 277 C CB -0.778 26.407 27.740 -0.925 0.000 1.963 277 C HN 0.311 nan 8.230 nan 0.000 0.501 278 E N 0.422 120.497 120.200 -0.208 0.000 2.072 278 E HA -0.165 4.186 4.350 0.000 0.000 0.190 278 E C 1.753 178.322 176.600 -0.052 0.000 0.982 278 E CA 1.059 57.388 56.400 -0.117 0.000 0.803 278 E CB -0.220 29.432 29.700 -0.080 0.000 0.755 278 E HN 0.595 nan 8.360 nan 0.000 0.453 279 N N 1.334 120.016 118.700 -0.030 0.000 2.094 279 N HA -0.214 4.526 4.740 0.000 0.000 0.191 279 N C 2.003 177.521 175.510 0.015 0.000 1.023 279 N CA 0.841 53.898 53.050 0.011 0.000 0.857 279 N CB -0.484 38.026 38.487 0.039 0.000 1.013 279 N HN 0.259 nan 8.380 nan 0.000 0.426 280 L N 0.697 121.907 121.223 -0.021 0.000 2.012 280 L HA -0.128 4.212 4.340 0.000 0.000 0.210 280 L C 2.044 178.893 176.870 -0.034 0.000 1.073 280 L CA 1.107 55.944 54.840 -0.004 0.000 0.748 280 L CB -0.236 41.776 42.059 -0.079 0.000 0.891 280 L HN 0.143 nan 8.230 nan 0.000 0.431 281 L N -0.499 120.663 121.223 -0.102 0.000 2.201 281 L HA -0.234 4.106 4.340 0.000 0.000 0.212 281 L C 2.370 179.253 176.870 0.020 0.000 1.105 281 L CA 1.062 55.846 54.840 -0.093 0.000 0.775 281 L CB -0.389 41.605 42.059 -0.107 0.000 0.913 281 L HN 0.191 nan 8.230 nan 0.000 0.440 282 K N 0.149 120.592 120.400 0.071 0.000 2.442 282 K HA -0.150 4.171 4.320 0.000 0.000 0.199 282 K C 1.397 178.050 176.600 0.088 0.000 1.044 282 K CA 1.020 57.368 56.287 0.102 0.000 0.941 282 K CB 0.092 32.635 32.500 0.070 0.000 0.759 282 K HN 0.312 nan 8.250 nan 0.000 0.472 283 K N -0.596 119.845 120.400 0.068 0.000 2.402 283 K HA 0.178 4.498 4.320 0.000 0.000 0.204 283 K C 1.121 177.772 176.600 0.084 0.000 1.056 283 K CA -0.029 56.306 56.287 0.079 0.000 1.069 283 K CB 0.751 33.297 32.500 0.078 0.000 0.888 283 K HN 0.019 nan 8.250 nan 0.000 0.546 284 L N 0.074 121.326 121.223 0.048 0.000 2.435 284 L HA 0.189 4.529 4.340 0.000 0.000 0.195 284 L C 0.982 177.843 176.870 -0.016 0.000 1.072 284 L CA 0.239 55.098 54.840 0.032 0.000 0.833 284 L CB 0.138 42.184 42.059 -0.022 0.000 1.081 284 L HN 0.029 nan 8.230 nan 0.000 0.485 285 L N 2.921 124.037 121.223 -0.179 0.000 2.719 285 L HA 0.262 4.602 4.340 0.000 0.000 0.236 285 L C -0.343 176.613 176.870 0.143 0.000 1.285 285 L CA -0.293 54.267 54.840 -0.468 0.000 1.222 285 L CB 0.547 42.169 42.059 -0.728 0.000 1.493 285 L HN 0.035 nan 8.230 nan 0.000 0.415 286 V N 0.059 120.203 119.914 0.385 0.000 2.459 286 V HA 0.291 4.411 4.120 0.000 0.000 0.295 286 V C 0.969 177.342 176.094 0.464 0.000 1.029 286 V CA -0.438 62.093 62.300 0.384 0.000 0.874 286 V CB 2.139 34.094 31.823 0.220 0.000 0.985 286 V HN 0.500 nan 8.190 nan 0.000 0.438 287 L N 3.317 124.739 121.223 0.332 0.000 2.046 287 L HA -0.011 4.329 4.340 0.000 0.000 0.208 287 L C 1.530 178.423 176.870 0.038 0.000 1.077 287 L CA 1.201 56.120 54.840 0.131 0.000 0.747 287 L CB -0.254 41.849 42.059 0.075 0.000 0.896 287 L HN 0.839 nan 8.230 nan 0.000 0.432 288 N N 0.292 119.035 118.700 0.073 0.000 2.406 288 N HA 0.025 4.765 4.740 0.000 0.000 0.265 288 N C -1.791 173.744 175.510 0.043 0.000 1.203 288 N CA -1.592 51.480 53.050 0.036 0.000 0.945 288 N CB 1.253 39.761 38.487 0.036 0.000 1.165 288 N HN -0.129 nan 8.380 nan 0.000 0.485 289 P HA -0.161 nan 4.420 nan 0.000 0.217 289 P C 1.240 178.556 177.300 0.027 0.000 1.148 289 P CA 1.212 64.320 63.100 0.014 0.000 0.834 289 P CB 0.038 31.720 31.700 -0.031 0.000 0.783 290 I N -4.394 116.187 120.570 0.017 0.000 3.728 290 I HA 0.131 4.301 4.170 0.000 0.000 0.307 290 I C 1.378 177.513 176.117 0.031 0.000 1.276 290 I CA 0.747 62.056 61.300 0.015 0.000 1.285 290 I CB -0.229 37.772 38.000 0.001 0.000 1.038 290 I HN -0.230 nan 8.210 nan 0.000 0.445 291 K N 1.382 121.810 120.400 0.047 0.000 2.404 291 K HA 0.216 4.536 4.320 0.000 0.000 0.194 291 K C 0.403 177.049 176.600 0.077 0.000 1.023 291 K CA -0.194 56.127 56.287 0.058 0.000 1.094 291 K CB 0.243 32.781 32.500 0.062 0.000 0.841 291 K HN 0.353 nan 8.250 nan 0.000 0.523 292 R N 0.767 121.321 120.500 0.090 0.000 2.643 292 R HA 0.062 4.402 4.340 0.000 0.000 0.270 292 R C 0.696 177.044 176.300 0.081 0.000 1.061 292 R CA -0.068 56.097 56.100 0.108 0.000 1.107 292 R CB 0.496 30.876 30.300 0.133 0.000 0.999 292 R HN 0.077 nan 8.270 nan 0.000 0.460 293 G N 0.655 109.505 108.800 0.083 0.000 2.634 293 G HA2 0.123 4.083 3.960 0.000 0.000 0.255 293 G HA3 0.123 4.083 3.960 0.000 0.000 0.255 293 G C 0.014 174.950 174.900 0.059 0.000 1.205 293 G CA -0.526 44.614 45.100 0.067 0.000 0.884 293 G HN 0.622 nan 8.290 nan 0.000 0.549 294 S N -0.319 115.408 115.700 0.044 0.000 2.669 294 S HA 0.299 4.769 4.470 0.000 0.000 0.270 294 S C 1.530 176.152 174.600 0.037 0.000 1.225 294 S CA -0.856 57.362 58.200 0.030 0.000 0.991 294 S CB 1.234 64.445 63.200 0.017 0.000 0.987 294 S HN 0.399 nan 8.310 nan 0.000 0.552 295 L N 0.345 121.585 121.223 0.029 0.000 2.046 295 L HA -0.117 4.223 4.340 0.000 0.000 0.208 295 L C 2.525 179.414 176.870 0.031 0.000 1.077 295 L CA 1.581 56.442 54.840 0.034 0.000 0.747 295 L CB -0.677 41.410 42.059 0.048 0.000 0.896 295 L HN 0.691 nan 8.230 nan 0.000 0.432 296 E N -0.299 119.919 120.200 0.030 0.000 2.204 296 E HA -0.195 4.155 4.350 0.000 0.000 0.194 296 E C 2.153 178.773 176.600 0.034 0.000 0.989 296 E CA 0.781 57.200 56.400 0.032 0.000 0.824 296 E CB -0.110 29.608 29.700 0.029 0.000 0.756 296 E HN 0.489 nan 8.360 nan 0.000 0.477 297 Q N -0.267 119.556 119.800 0.038 0.000 2.123 297 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 297 Q C 1.718 177.753 176.000 0.059 0.000 0.966 297 Q CA 0.630 56.460 55.803 0.046 0.000 0.845 297 Q CB 0.028 28.794 28.738 0.046 0.000 0.907 297 Q HN 0.217 nan 8.270 nan 0.000 0.439 298 I N 0.712 121.320 120.570 0.064 0.000 2.208 298 I HA -0.256 3.914 4.170 0.000 0.000 0.245 298 I C 2.076 178.242 176.117 0.080 0.000 1.097 298 I CA 1.600 62.954 61.300 0.089 0.000 1.363 298 I CB -0.839 37.207 38.000 0.076 0.000 1.051 298 I HN 0.363 nan 8.210 nan 0.000 0.413 299 M N -0.208 119.418 119.600 0.043 0.000 2.346 299 M HA -0.179 4.301 4.480 0.000 0.000 0.263 299 M C 1.166 177.489 176.300 0.039 0.000 1.064 299 M CA 1.293 56.610 55.300 0.028 0.000 1.083 299 M CB -0.279 32.330 32.600 0.015 0.000 1.399 299 M HN -0.013 nan 8.290 nan 0.000 0.435 300 K N 0.487 120.918 120.400 0.051 0.000 2.397 300 K HA 0.147 4.467 4.320 0.000 0.000 0.202 300 K C -0.541 176.100 176.600 0.068 0.000 1.022 300 K CA 0.049 56.365 56.287 0.048 0.000 1.141 300 K CB -0.665 31.860 32.500 0.041 0.000 0.857 300 K HN 0.334 nan 8.250 nan 0.000 0.514 301 D N 0.286 120.744 120.400 0.097 0.000 2.414 301 D HA -0.019 4.621 4.640 0.000 0.000 0.242 301 D C 1.418 177.797 176.300 0.131 0.000 1.129 301 D CA -0.078 54.001 54.000 0.132 0.000 0.885 301 D CB 1.043 41.958 40.800 0.190 0.000 1.198 301 D HN -0.167 nan 8.370 nan 0.000 0.437 302 R N 2.949 123.528 120.500 0.131 0.000 2.115 302 R HA -0.190 4.150 4.340 0.000 0.000 0.239 302 R C 1.734 178.125 176.300 0.152 0.000 1.133 302 R CA 2.212 58.385 56.100 0.122 0.000 0.935 302 R CB -0.898 29.472 30.300 0.116 0.000 0.853 302 R HN 0.828 nan 8.270 nan 0.000 0.433 303 W N 0.051 121.378 121.300 0.045 0.000 2.350 303 W HA -0.219 4.441 4.660 0.000 0.000 0.289 303 W C 2.041 178.601 176.519 0.069 0.000 1.215 303 W CA 2.020 59.391 57.345 0.044 0.000 1.236 303 W CB -0.298 29.176 29.460 0.023 0.000 1.130 303 W HN 0.235 nan 8.180 nan 0.000 0.541 304 M N 0.709 120.413 119.600 0.173 0.000 2.229 304 M HA -0.123 4.357 4.480 0.000 0.000 0.264 304 M C 1.041 177.277 176.300 -0.105 0.000 1.063 304 M CA 1.784 57.116 55.300 0.054 0.000 1.114 304 M CB -0.391 32.305 32.600 0.160 0.000 1.387 304 M HN -0.125 nan 8.290 nan 0.000 0.420 305 N N -0.475 118.200 118.700 -0.042 0.000 2.203 305 N HA 0.133 4.873 4.740 0.000 0.000 0.207 305 N C -0.620 174.920 175.510 0.050 0.000 1.130 305 N CA 0.017 53.070 53.050 0.005 0.000 0.861 305 N CB 0.561 39.059 38.487 0.018 0.000 1.005 305 N HN 0.127 nan 8.380 nan 0.000 0.507 306 V N 1.079 120.955 119.914 -0.063 0.000 2.557 306 V HA 0.069 4.189 4.120 0.000 0.000 0.301 306 V C 1.471 177.530 176.094 -0.057 0.000 1.026 306 V CA 1.049 63.300 62.300 -0.081 0.000 1.137 306 V CB 0.234 31.953 31.823 -0.172 0.000 0.917 306 V HN 0.623 nan 8.190 nan 0.000 0.484 307 G N 4.310 113.060 108.800 -0.083 0.000 2.155 307 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 307 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 307 G C 0.268 174.947 174.900 -0.368 0.000 0.983 307 G CA 0.472 45.452 45.100 -0.199 0.000 0.676 307 G HN 0.996 nan 8.290 nan 0.000 0.528 308 H N -0.868 118.160 119.070 -0.070 0.000 2.779 308 H HA 0.296 4.853 4.556 0.000 0.000 0.230 308 H C 0.917 176.223 175.328 -0.036 0.000 1.365 308 H CA 0.007 56.025 56.048 -0.050 0.000 1.086 308 H CB 0.527 30.258 29.762 -0.050 0.000 2.038 308 H HN 0.374 nan 8.280 nan 0.000 0.558 309 E N 1.292 121.526 120.200 0.057 0.000 2.338 309 E HA -0.128 4.222 4.350 0.000 0.000 0.197 309 E C 1.337 177.956 176.600 0.031 0.000 1.007 309 E CA 0.720 57.143 56.400 0.038 0.000 0.849 309 E CB 0.204 29.914 29.700 0.017 0.000 0.774 309 E HN 0.621 nan 8.360 nan 0.000 0.506 310 E N 0.997 121.215 120.200 0.030 0.000 2.651 310 E HA 0.054 4.404 4.350 0.000 0.000 0.213 310 E C -0.702 175.915 176.600 0.029 0.000 1.028 310 E CA -0.120 56.294 56.400 0.022 0.000 1.183 310 E CB -0.402 29.304 29.700 0.010 0.000 1.188 310 E HN 0.379 nan 8.360 nan 0.000 0.444 311 E N 0.235 120.463 120.200 0.046 0.000 2.931 311 E HA 0.125 4.475 4.350 0.000 0.000 0.327 311 E C -1.002 175.616 176.600 0.030 0.000 1.078 311 E CA -0.425 55.998 56.400 0.038 0.000 0.974 311 E CB -0.321 29.408 29.700 0.048 0.000 1.338 311 E HN 0.057 nan 8.360 nan 0.000 0.395 312 E N 1.318 121.529 120.200 0.018 0.000 2.481 312 E HA -0.007 4.343 4.350 0.000 0.000 0.263 312 E C 0.133 176.718 176.600 -0.025 0.000 0.992 312 E CA -0.247 56.152 56.400 -0.001 0.000 0.938 312 E CB 0.977 30.683 29.700 0.010 0.000 0.933 312 E HN 0.329 nan 8.360 nan 0.000 0.453 313 L N 3.390 124.579 121.223 -0.058 0.000 2.525 313 L HA -0.047 4.293 4.340 0.000 0.000 0.278 313 L C -0.023 176.841 176.870 -0.009 0.000 1.218 313 L CA 1.057 55.865 54.840 -0.053 0.000 0.878 313 L CB 0.034 42.046 42.059 -0.078 0.000 1.127 313 L HN 0.510 nan 8.230 nan 0.000 0.492 314 K N 3.656 124.062 120.400 0.009 0.000 2.509 314 K HA 0.729 5.049 4.320 0.000 0.000 0.266 314 K C -2.773 173.865 176.600 0.064 0.000 0.987 314 K CA -2.053 54.251 56.287 0.028 0.000 0.868 314 K CB 0.610 33.121 32.500 0.018 0.000 1.421 314 K HN 0.201 nan 8.250 nan 0.000 0.444 315 P HA -0.153 nan 4.420 nan 0.000 0.264 315 P C -1.326 176.074 177.300 0.167 0.000 1.179 315 P CA 0.210 63.390 63.100 0.134 0.000 0.763 315 P CB 0.069 31.832 31.700 0.105 0.000 0.806 316 Y N 2.451 122.821 120.300 0.117 0.000 2.304 316 Y HA 0.402 4.953 4.550 0.000 0.000 0.327 316 Y C 0.480 176.437 175.900 0.096 0.000 1.209 316 Y CA 0.297 58.436 58.100 0.064 0.000 1.299 316 Y CB 0.826 39.312 38.460 0.042 0.000 1.249 316 Y HN 0.290 nan 8.280 nan 0.000 0.519 317 T N 5.100 119.254 114.554 -0.667 0.000 2.886 317 T HA 0.396 4.746 4.350 0.000 0.000 0.292 317 T C -1.235 173.056 174.700 -0.682 0.000 1.012 317 T CA -0.840 61.013 62.100 -0.411 0.000 0.982 317 T CB 0.721 69.472 68.868 -0.195 0.000 1.018 317 T HN 0.763 nan 8.240 nan 0.000 0.451 318 E N 4.013 124.043 120.200 -0.283 0.000 2.301 318 E HA 0.402 4.752 4.350 0.000 0.000 0.275 318 E C -2.161 174.332 176.600 -0.178 0.000 1.030 318 E CA -1.786 54.495 56.400 -0.198 0.000 0.852 318 E CB 0.690 30.440 29.700 0.084 0.000 1.060 318 E HN 0.518 nan 8.360 nan 0.000 0.401 319 P HA 0.038 nan 4.420 nan 0.000 0.272 319 P C -0.778 176.467 177.300 -0.092 0.000 1.240 319 P CA -0.302 62.729 63.100 -0.114 0.000 0.791 319 P CB 0.491 32.144 31.700 -0.078 0.000 0.978 320 D N 1.712 122.053 120.400 -0.099 0.000 2.390 320 D HA 0.112 4.752 4.640 0.000 0.000 0.249 320 D C -1.777 174.421 176.300 -0.171 0.000 1.144 320 D CA -0.807 53.121 54.000 -0.119 0.000 0.880 320 D CB -0.180 40.559 40.800 -0.101 0.000 1.182 320 D HN 0.275 nan 8.370 nan 0.000 0.451 321 P HA 0.094 nan 4.420 nan 0.000 0.271 321 P C -0.558 176.438 177.300 -0.507 0.000 1.216 321 P CA -0.290 62.544 63.100 -0.444 0.000 0.771 321 P CB 0.823 32.055 31.700 -0.780 0.000 0.864 322 D N 2.383 122.607 120.400 -0.293 0.000 2.454 322 D HA 0.206 4.846 4.640 0.000 0.000 0.225 322 D C -0.401 175.978 176.300 0.132 0.000 1.081 322 D CA -0.569 53.367 54.000 -0.107 0.000 0.864 322 D CB -0.387 40.422 40.800 0.014 0.000 1.040 322 D HN 0.255 nan 8.370 nan 0.000 0.517 323 F N 2.106 122.074 119.950 0.030 0.000 2.639 323 F HA 0.251 4.778 4.527 0.000 0.000 0.302 323 F C 0.979 176.747 175.800 -0.052 0.000 1.097 323 F CA -0.423 57.514 58.000 -0.105 0.000 1.294 323 F CB 0.479 39.377 39.000 -0.171 0.000 1.027 323 F HN 0.192 nan 8.300 nan 0.000 0.550 324 N N 0.136 118.988 118.700 0.252 0.000 2.451 324 N HA -0.006 4.734 4.740 0.000 0.000 0.271 324 N C -0.931 174.688 175.510 0.182 0.000 1.410 324 N CA -0.134 53.024 53.050 0.179 0.000 0.884 324 N CB 0.210 38.763 38.487 0.110 0.000 1.332 324 N HN -0.066 nan 8.380 nan 0.000 0.498 325 D N 0.125 120.688 120.400 0.271 0.000 2.358 325 D HA -0.015 4.625 4.640 0.000 0.000 0.258 325 D C 1.587 177.956 176.300 0.115 0.000 1.223 325 D CA 0.256 54.348 54.000 0.154 0.000 0.886 325 D CB 1.043 41.910 40.800 0.113 0.000 1.120 325 D HN 0.324 nan 8.370 nan 0.000 0.482 326 T N 2.036 116.632 114.554 0.070 0.000 2.777 326 T HA -0.171 4.179 4.350 0.000 0.000 0.266 326 T C 1.574 176.299 174.700 0.041 0.000 1.040 326 T CA 1.019 63.155 62.100 0.060 0.000 1.141 326 T CB -0.138 68.755 68.868 0.043 0.000 0.868 326 T HN 0.382 nan 8.240 nan 0.000 0.444 327 K N 1.087 121.497 120.400 0.016 0.000 1.988 327 K HA -0.158 4.162 4.320 0.000 0.000 0.221 327 K C 2.736 179.329 176.600 -0.011 0.000 1.053 327 K CA 1.916 58.201 56.287 -0.003 0.000 0.959 327 K CB -0.378 32.108 32.500 -0.024 0.000 0.728 327 K HN 0.365 nan 8.250 nan 0.000 0.447 328 R N 0.561 121.025 120.500 -0.060 0.000 2.127 328 R HA -0.094 4.247 4.340 0.000 0.000 0.238 328 R C 2.433 178.756 176.300 0.038 0.000 1.134 328 R CA 1.217 57.249 56.100 -0.112 0.000 0.975 328 R CB -0.405 29.631 30.300 -0.440 0.000 0.865 328 R HN 0.291 nan 8.270 nan 0.000 0.447 329 I N 0.656 121.299 120.570 0.122 0.000 2.233 329 I HA -0.225 3.945 4.170 0.000 0.000 0.243 329 I C 1.546 177.731 176.117 0.114 0.000 1.093 329 I CA 1.181 62.583 61.300 0.171 0.000 1.380 329 I CB -0.205 37.900 38.000 0.175 0.000 1.067 329 I HN 0.048 nan 8.210 nan 0.000 0.413 330 D N 1.071 121.516 120.400 0.076 0.000 2.116 330 D HA -0.197 4.443 4.640 0.000 0.000 0.193 330 D C 2.201 178.536 176.300 0.059 0.000 0.998 330 D CA 1.452 55.486 54.000 0.057 0.000 0.836 330 D CB -0.237 40.585 40.800 0.037 0.000 0.951 330 D HN 0.295 nan 8.370 nan 0.000 0.449 331 I N 0.224 120.826 120.570 0.053 0.000 2.127 331 I HA -0.290 3.880 4.170 0.000 0.000 0.241 331 I C 2.436 178.617 176.117 0.107 0.000 1.075 331 I CA 1.038 62.372 61.300 0.057 0.000 1.334 331 I CB -0.314 37.707 38.000 0.035 0.000 1.040 331 I HN 0.020 nan 8.210 nan 0.000 0.405 332 M N -0.158 119.537 119.600 0.158 0.000 2.202 332 M HA -0.170 4.310 4.480 0.000 0.000 0.262 332 M C 2.295 178.753 176.300 0.263 0.000 1.063 332 M CA 1.371 56.852 55.300 0.302 0.000 1.097 332 M CB -0.386 32.403 32.600 0.315 0.000 1.382 332 M HN 0.110 nan 8.290 nan 0.000 0.413 333 V N -0.208 119.801 119.914 0.157 0.000 2.453 333 V HA -0.179 3.941 4.120 0.000 0.000 0.247 333 V C 2.248 178.370 176.094 0.046 0.000 1.048 333 V CA 2.001 64.364 62.300 0.104 0.000 1.049 333 V CB -0.723 31.147 31.823 0.079 0.000 0.672 333 V HN 0.478 nan 8.190 nan 0.000 0.457 334 T N -0.027 114.552 114.554 0.041 0.000 2.833 334 T HA -0.177 4.173 4.350 0.000 0.000 0.269 334 T C 1.770 176.459 174.700 -0.019 0.000 1.054 334 T CA 1.466 63.572 62.100 0.010 0.000 1.135 334 T CB -0.283 68.594 68.868 0.015 0.000 0.869 334 T HN 0.327 nan 8.240 nan 0.000 0.466 335 M N 0.329 119.928 119.600 -0.001 0.000 2.549 335 M HA 0.103 4.583 4.480 0.000 0.000 0.260 335 M C 1.900 178.035 176.300 -0.275 0.000 1.076 335 M CA 0.963 56.209 55.300 -0.090 0.000 1.090 335 M CB -0.180 32.434 32.600 0.024 0.000 1.418 335 M HN 0.515 nan 8.290 nan 0.000 0.486 336 G N 0.378 109.063 108.800 -0.192 0.000 2.141 336 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 336 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 336 G C -0.049 174.648 174.900 -0.339 0.000 0.984 336 G CA -0.561 44.394 45.100 -0.241 0.000 0.660 336 G HN 0.391 nan 8.290 nan 0.000 0.525 337 F N 1.425 121.379 119.950 0.006 0.000 2.459 337 F HA 0.563 5.090 4.527 0.000 0.000 0.346 337 F C 1.148 176.950 175.800 0.003 0.000 1.128 337 F CA 0.108 58.111 58.000 0.006 0.000 1.268 337 F CB 0.815 39.823 39.000 0.013 0.000 1.161 337 F HN 0.300 nan 8.300 nan 0.000 0.583 338 A N 3.390 126.319 122.820 0.181 0.000 2.304 338 A HA 0.345 4.665 4.320 0.000 0.000 0.271 338 A C 1.439 179.077 177.584 0.089 0.000 1.091 338 A CA -0.545 51.550 52.037 0.097 0.000 0.812 338 A CB 0.545 19.581 19.000 0.059 0.000 1.056 338 A HN 0.981 nan 8.150 nan 0.000 0.489 339 R N -0.229 120.305 120.500 0.057 0.000 2.070 339 R HA -0.140 4.200 4.340 0.000 0.000 0.233 339 R C 0.997 177.302 176.300 0.008 0.000 1.137 339 R CA 2.046 58.169 56.100 0.039 0.000 0.945 339 R CB -0.242 30.078 30.300 0.033 0.000 0.845 339 R HN 0.878 nan 8.270 nan 0.000 0.430 340 D N 0.326 120.730 120.400 0.007 0.000 2.133 340 D HA -0.218 4.422 4.640 0.000 0.000 0.195 340 D C 1.729 178.015 176.300 -0.023 0.000 0.997 340 D CA 1.919 55.913 54.000 -0.009 0.000 0.840 340 D CB -0.210 40.589 40.800 -0.001 0.000 0.947 340 D HN 0.578 nan 8.370 nan 0.000 0.452 341 E N 0.077 120.276 120.200 -0.001 0.000 2.274 341 E HA -0.080 4.270 4.350 0.000 0.000 0.194 341 E C 2.064 178.622 176.600 -0.070 0.000 0.996 341 E CA 0.540 56.932 56.400 -0.014 0.000 0.840 341 E CB -0.300 29.421 29.700 0.036 0.000 0.772 341 E HN 0.288 nan 8.360 nan 0.000 0.491 342 I N 1.516 122.040 120.570 -0.077 0.000 2.406 342 I HA -0.188 3.982 4.170 0.000 0.000 0.249 342 I C 2.571 178.534 176.117 -0.256 0.000 1.122 342 I CA 0.759 61.958 61.300 -0.168 0.000 1.431 342 I CB -0.272 37.661 38.000 -0.111 0.000 1.087 342 I HN 0.243 nan 8.210 nan 0.000 0.424 343 N N 0.733 119.321 118.700 -0.188 0.000 2.216 343 N HA -0.173 4.567 4.740 0.000 0.000 0.183 343 N C 1.236 176.603 175.510 -0.238 0.000 1.017 343 N CA 1.240 54.156 53.050 -0.223 0.000 0.861 343 N CB 0.083 38.501 38.487 -0.116 0.000 0.986 343 N HN 0.255 nan 8.380 nan 0.000 0.428 344 D N 0.795 121.096 120.400 -0.165 0.000 2.144 344 D HA -0.072 4.568 4.640 0.000 0.000 0.200 344 D C 1.743 177.926 176.300 -0.195 0.000 0.978 344 D CA 0.722 54.636 54.000 -0.144 0.000 0.833 344 D CB -0.279 40.469 40.800 -0.087 0.000 0.961 344 D HN 0.319 nan 8.370 nan 0.000 0.470 345 A N 0.377 123.061 122.820 -0.226 0.000 1.969 345 A HA -0.053 4.267 4.320 0.000 0.000 0.218 345 A C 2.313 179.676 177.584 -0.368 0.000 1.169 345 A CA 0.759 52.651 52.037 -0.242 0.000 0.635 345 A CB -0.485 18.381 19.000 -0.224 0.000 0.810 345 A HN 0.184 nan 8.150 nan 0.000 0.445 346 L N -0.148 120.736 121.223 -0.565 0.000 2.127 346 L HA -0.004 4.336 4.340 0.000 0.000 0.203 346 L C 2.542 178.846 176.870 -0.943 0.000 1.080 346 L CA 1.087 55.354 54.840 -0.954 0.000 0.768 346 L CB -0.550 40.523 42.059 -1.644 0.000 0.924 346 L HN 0.600 nan 8.230 nan 0.000 0.444 347 I N -2.373 117.816 120.570 -0.635 0.000 2.394 347 I HA -0.171 4.000 4.170 0.000 0.000 0.251 347 I C 1.375 177.421 176.117 -0.117 0.000 1.136 347 I CA 1.559 62.714 61.300 -0.242 0.000 1.425 347 I CB -0.436 37.523 38.000 -0.068 0.000 1.079 347 I HN 0.265 nan 8.210 nan 0.000 0.425 348 N N 1.467 120.076 118.700 -0.152 0.000 2.314 348 N HA -0.002 4.738 4.740 0.000 0.000 0.200 348 N C -0.202 175.271 175.510 -0.062 0.000 1.135 348 N CA 0.113 53.118 53.050 -0.075 0.000 0.835 348 N CB 0.086 38.532 38.487 -0.068 0.000 0.989 348 N HN 0.389 nan 8.380 nan 0.000 0.478 349 Q N 0.300 120.028 119.800 -0.120 0.000 2.406 349 Q HA -0.228 4.112 4.340 0.000 0.000 0.339 349 Q C 0.621 176.619 176.000 -0.003 0.000 1.337 349 Q CA 0.618 56.361 55.803 -0.099 0.000 0.985 349 Q CB -1.366 27.413 28.738 0.069 0.000 1.216 349 Q HN 0.495 nan 8.270 nan 0.000 0.415 350 K N -0.737 119.617 120.400 -0.078 0.000 2.280 350 K HA -0.132 4.189 4.320 0.000 0.000 0.202 350 K C 0.203 176.880 176.600 0.129 0.000 1.047 350 K CA 0.719 57.012 56.287 0.010 0.000 0.942 350 K CB -0.103 32.373 32.500 -0.041 0.000 0.739 350 K HN 0.398 nan 8.250 nan 0.000 0.457 351 Y N 1.512 121.798 120.300 -0.024 0.000 3.396 351 Y HA -0.290 4.261 4.550 0.000 0.000 0.214 351 Y C 0.530 176.443 175.900 0.022 0.000 1.203 351 Y CA 0.399 58.507 58.100 0.013 0.000 1.401 351 Y CB -2.182 36.292 38.460 0.023 0.000 1.409 351 Y HN 0.410 nan 8.280 nan 0.000 0.594 352 D N 0.029 120.472 120.400 0.071 0.000 2.453 352 D HA 0.066 4.706 4.640 0.000 0.000 0.282 352 D C 1.478 177.817 176.300 0.066 0.000 1.222 352 D CA 0.261 54.301 54.000 0.068 0.000 1.079 352 D CB 0.012 40.827 40.800 0.024 0.000 1.128 352 D HN 0.521 nan 8.370 nan 0.000 0.568 353 E N -0.553 119.686 120.200 0.065 0.000 2.150 353 E HA -0.118 4.232 4.350 0.000 0.000 0.193 353 E C 1.826 178.360 176.600 -0.109 0.000 0.985 353 E CA 0.835 57.275 56.400 0.066 0.000 0.814 353 E CB -0.302 29.472 29.700 0.124 0.000 0.752 353 E HN 0.215 nan 8.360 nan 0.000 0.466 354 V N 1.496 121.290 119.914 -0.200 0.000 2.307 354 V HA -0.270 3.850 4.120 0.000 0.000 0.245 354 V C 2.634 178.540 176.094 -0.314 0.000 1.045 354 V CA 2.153 64.186 62.300 -0.444 0.000 1.024 354 V CB -0.608 30.998 31.823 -0.361 0.000 0.651 354 V HN 0.369 nan 8.190 nan 0.000 0.449 355 M N 0.551 120.023 119.600 -0.213 0.000 2.132 355 M HA -0.070 4.410 4.480 0.000 0.000 0.263 355 M C 2.089 178.324 176.300 -0.108 0.000 1.065 355 M CA 2.045 57.224 55.300 -0.202 0.000 1.122 355 M CB -0.269 32.169 32.600 -0.271 0.000 1.365 355 M HN 0.293 nan 8.290 nan 0.000 0.411 356 A N -0.474 122.303 122.820 -0.072 0.000 1.969 356 A HA -0.099 4.221 4.320 0.000 0.000 0.218 356 A C 2.031 179.512 177.584 -0.171 0.000 1.169 356 A CA 2.018 54.034 52.037 -0.036 0.000 0.635 356 A CB -1.113 17.942 19.000 0.093 0.000 0.810 356 A HN 0.580 nan 8.150 nan 0.000 0.445 357 T N -1.683 112.770 114.554 -0.167 0.000 2.777 357 T HA -0.134 4.216 4.350 0.000 0.000 0.266 357 T C 1.768 176.396 174.700 -0.119 0.000 1.040 357 T CA 1.540 63.541 62.100 -0.165 0.000 1.141 357 T CB -0.415 68.382 68.868 -0.117 0.000 0.868 357 T HN 0.557 nan 8.240 nan 0.000 0.444 358 Y N 1.502 121.679 120.300 -0.205 0.000 2.128 358 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 358 Y C 2.019 177.850 175.900 -0.114 0.000 1.154 358 Y CA 1.161 59.177 58.100 -0.141 0.000 1.149 358 Y CB -0.421 37.951 38.460 -0.145 0.000 0.976 358 Y HN 0.157 nan 8.280 nan 0.000 0.505 359 I N -0.486 120.110 120.570 0.043 0.000 2.252 359 I HA -0.325 3.845 4.170 0.000 0.000 0.245 359 I C 2.202 178.181 176.117 -0.230 0.000 1.102 359 I CA 1.228 62.503 61.300 -0.041 0.000 1.385 359 I CB -0.424 37.600 38.000 0.040 0.000 1.064 359 I HN 0.205 nan 8.210 nan 0.000 0.414 360 L N 0.032 121.050 121.223 -0.341 0.000 2.131 360 L HA -0.208 4.132 4.340 0.000 0.000 0.210 360 L C 2.359 179.078 176.870 -0.251 0.000 1.092 360 L CA 1.113 55.703 54.840 -0.417 0.000 0.759 360 L CB -0.531 41.213 42.059 -0.525 0.000 0.903 360 L HN 0.270 nan 8.230 nan 0.000 0.435 361 L N -0.359 120.734 121.223 -0.218 0.000 2.450 361 L HA -0.123 4.217 4.340 0.000 0.000 0.224 361 L C 2.189 178.950 176.870 -0.182 0.000 1.149 361 L CA 0.962 55.694 54.840 -0.180 0.000 0.816 361 L CB -0.632 41.304 42.059 -0.205 0.000 0.932 361 L HN 0.323 nan 8.230 nan 0.000 0.449 362 G N -1.170 107.512 108.800 -0.197 0.000 3.126 362 G HA2 0.079 4.039 3.960 0.000 0.000 0.224 362 G HA3 0.079 4.039 3.960 0.000 0.000 0.224 362 G C 0.502 175.346 174.900 -0.093 0.000 1.142 362 G CA -0.303 44.706 45.100 -0.153 0.000 0.759 362 G HN 0.083 nan 8.290 nan 0.000 0.550 363 R N -0.102 120.337 120.500 -0.102 0.000 2.711 363 R HA 0.615 4.955 4.340 0.000 0.000 0.284 363 R C 0.631 176.902 176.300 -0.048 0.000 0.968 363 R CA -0.199 55.862 56.100 -0.064 0.000 0.924 363 R CB 0.915 31.141 30.300 -0.123 0.000 1.162 363 R HN 0.129 nan 8.270 nan 0.000 0.465 364 K N 0.000 120.391 120.400 -0.016 0.000 2.780 364 K HA 0.000 4.320 4.320 0.000 0.000 0.191 364 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 364 K CB 0.000 32.505 32.500 0.009 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543