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_E 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 0.000 176.084 176.000 0.140 0.000 1.003 47 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 47 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 48 P HA 0.441 nan 4.420 nan 0.000 0.268 48 P C -0.828 176.623 177.300 0.252 0.000 1.204 48 P CA 0.263 63.450 63.100 0.145 0.000 0.768 48 P CB 0.342 32.106 31.700 0.106 0.000 0.842 49 H N 0.929 120.016 119.070 0.028 0.000 2.771 49 H HA 0.695 5.251 4.556 -0.000 0.000 0.367 49 H C -0.894 174.438 175.328 0.007 0.000 1.172 49 H CA -0.883 55.181 56.048 0.027 0.000 1.186 49 H CB 2.381 32.150 29.762 0.010 0.000 1.790 49 H HN 0.258 nan 8.280 nan 0.000 0.556 50 I N 0.771 121.375 120.570 0.057 0.000 2.685 50 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 50 I C 0.533 176.656 176.117 0.010 0.000 1.292 50 I CA 0.602 61.857 61.300 -0.075 0.000 1.050 50 I CB 1.042 38.793 38.000 -0.416 0.000 1.301 50 I HN 0.926 nan 8.210 nan 0.000 0.425 51 G N 6.615 115.425 108.800 0.016 0.000 2.629 51 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.335 51 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.335 51 G C 0.383 175.307 174.900 0.040 0.000 1.347 51 G CA 0.740 45.886 45.100 0.077 0.000 0.979 51 G HN 0.825 nan 8.290 nan 0.000 0.534 52 N N 1.119 119.784 118.700 -0.058 0.000 2.509 52 N HA 0.213 4.953 4.740 -0.000 0.000 0.239 52 N C -0.821 174.335 175.510 -0.590 0.000 1.215 52 N CA 0.624 53.496 53.050 -0.296 0.000 0.882 52 N CB -0.140 38.175 38.487 -0.286 0.000 1.189 52 N HN 0.444 nan 8.380 nan 0.000 0.490 53 Y N -0.272 119.939 120.300 -0.148 0.000 2.346 53 Y HA 0.325 4.875 4.550 -0.000 0.000 0.332 53 Y C 0.410 176.081 175.900 -0.382 0.000 0.985 53 Y CA -0.965 57.035 58.100 -0.165 0.000 1.112 53 Y CB 1.555 39.988 38.460 -0.044 0.000 1.170 53 Y HN -0.190 nan 8.280 nan 0.000 0.447 54 R N 4.144 124.482 120.500 -0.269 0.000 2.220 54 R HA 0.392 4.731 4.340 -0.000 0.000 0.340 54 R C -0.919 175.366 176.300 -0.025 0.000 1.076 54 R CA -0.374 55.578 56.100 -0.247 0.000 0.920 54 R CB 0.188 30.409 30.300 -0.131 0.000 1.062 54 R HN 0.727 nan 8.270 nan 0.000 0.469 55 L N 5.114 126.350 121.223 0.020 0.000 2.534 55 L HA -0.057 4.283 4.340 -0.000 0.000 0.271 55 L C 0.730 177.621 176.870 0.036 0.000 1.178 55 L CA 0.551 55.418 54.840 0.044 0.000 0.907 55 L CB 0.415 42.514 42.059 0.066 0.000 1.164 55 L HN 0.658 nan 8.230 nan 0.000 0.482 56 Q N 3.342 123.150 119.800 0.014 0.000 3.036 56 Q HA 0.306 4.646 4.340 -0.000 0.000 0.195 56 Q C -0.313 175.691 176.000 0.006 0.000 1.139 56 Q CA -0.989 54.819 55.803 0.009 0.000 0.544 56 Q CB 0.399 29.132 28.738 -0.009 0.000 4.824 56 Q HN 0.511 nan 8.270 nan 0.000 0.325 57 K N 0.905 121.304 120.400 -0.002 0.000 2.440 57 K HA 0.040 4.359 4.320 -0.000 0.000 0.270 57 K C -0.172 176.427 176.600 -0.002 0.000 0.980 57 K CA 0.100 56.389 56.287 0.004 0.000 0.953 57 K CB 0.289 32.794 32.500 0.009 0.000 0.925 57 K HN 0.420 nan 8.250 nan 0.000 0.497 58 T N 1.426 115.988 114.554 0.014 0.000 2.897 58 T HA 0.319 4.669 4.350 -0.000 0.000 0.294 58 T C 0.911 175.625 174.700 0.023 0.000 1.004 58 T CA -0.778 61.333 62.100 0.018 0.000 1.106 58 T CB 0.151 69.036 68.868 0.027 0.000 0.949 58 T HN 0.705 nan 8.240 nan 0.000 0.520 59 I N 1.298 121.884 120.570 0.028 0.000 4.327 59 I HA 0.596 4.766 4.170 -0.000 0.000 0.331 59 I C 0.658 176.810 176.117 0.058 0.000 1.348 59 I CA -0.818 60.511 61.300 0.049 0.000 1.152 59 I CB 0.431 38.469 38.000 0.063 0.000 1.151 59 I HN 0.717 nan 8.210 nan 0.000 0.410 60 G N 1.234 110.062 108.800 0.047 0.000 2.703 60 G HA2 0.592 4.551 3.960 -0.000 0.000 0.294 60 G HA3 0.592 4.551 3.960 -0.000 0.000 0.294 60 G C -1.998 172.922 174.900 0.033 0.000 1.451 60 G CA -0.598 44.529 45.100 0.044 0.000 0.869 60 G HN 0.067 nan 8.290 nan 0.000 0.516 61 K N -0.334 120.080 120.400 0.024 0.000 2.527 61 K HA 0.763 5.083 4.320 -0.000 0.000 0.260 61 K C -0.258 176.339 176.600 -0.005 0.000 0.937 61 K CA -0.476 55.818 56.287 0.013 0.000 0.826 61 K CB 2.611 35.117 32.500 0.010 0.000 1.359 61 K HN 1.037 nan 8.250 nan 0.000 0.434 62 G N 0.733 109.519 108.800 -0.022 0.000 2.721 62 G HA2 0.151 4.111 3.960 -0.000 0.000 0.296 62 G HA3 0.151 4.111 3.960 -0.000 0.000 0.296 62 G C -0.347 174.465 174.900 -0.147 0.000 1.383 62 G CA -0.684 44.374 45.100 -0.071 0.000 0.788 62 G HN 0.714 nan 8.290 nan 0.000 0.500 63 N N -0.888 117.635 118.700 -0.295 0.000 2.036 63 N HA -0.109 4.631 4.740 -0.000 0.000 0.195 63 N C 0.935 176.142 175.510 -0.506 0.000 1.037 63 N CA 1.723 54.450 53.050 -0.538 0.000 0.855 63 N CB -0.148 37.805 38.487 -0.890 0.000 1.033 63 N HN 0.308 nan 8.380 nan 0.000 0.423 64 F N -0.270 119.678 119.950 -0.003 0.000 2.668 64 F HA 0.608 5.135 4.527 -0.001 0.000 0.301 64 F C 0.163 176.020 175.800 0.095 0.000 1.106 64 F CA -0.790 57.242 58.000 0.055 0.000 1.289 64 F CB 0.310 39.364 39.000 0.090 0.000 1.006 64 F HN -0.087 nan 8.300 nan 0.000 0.535 65 A N 0.447 123.358 122.820 0.153 0.000 2.577 65 A HA 0.640 4.959 4.320 -0.000 0.000 0.297 65 A C -1.255 176.363 177.584 0.056 0.000 1.060 65 A CA -0.857 51.248 52.037 0.114 0.000 0.697 65 A CB 1.580 20.676 19.000 0.160 0.000 1.281 65 A HN 0.078 nan 8.150 nan 0.000 0.402 66 K N 1.244 121.667 120.400 0.039 0.000 2.378 66 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 66 K C -1.740 174.881 176.600 0.034 0.000 0.931 66 K CA -0.528 55.779 56.287 0.034 0.000 0.794 66 K CB 2.210 34.730 32.500 0.033 0.000 1.181 66 K HN 0.492 nan 8.250 nan 0.000 0.425 67 V N 4.331 124.267 119.914 0.037 0.000 2.350 67 V HA 0.332 4.452 4.120 -0.000 0.000 0.285 67 V C -0.729 175.381 176.094 0.027 0.000 1.014 67 V CA -0.750 61.571 62.300 0.036 0.000 0.831 67 V CB 1.400 33.250 31.823 0.046 0.000 1.000 67 V HN 0.701 nan 8.190 nan 0.000 0.433 68 K N 3.671 124.084 120.400 0.022 0.000 2.206 68 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 68 K C -0.504 176.071 176.600 -0.043 0.000 0.967 68 K CA -0.837 55.452 56.287 0.003 0.000 0.844 68 K CB 1.729 34.245 32.500 0.027 0.000 1.099 68 K HN 0.504 nan 8.250 nan 0.000 0.441 69 L N 2.869 124.029 121.223 -0.105 0.000 2.543 69 L HA 0.177 4.517 4.340 -0.000 0.000 0.285 69 L C -0.629 176.174 176.870 -0.112 0.000 1.236 69 L CA 1.185 55.892 54.840 -0.222 0.000 0.871 69 L CB 0.156 42.048 42.059 -0.279 0.000 1.121 69 L HN 0.800 nan 8.230 nan 0.000 0.501 70 A N 5.463 128.228 122.820 -0.092 0.000 2.608 70 A HA 0.639 4.958 4.320 -0.000 0.000 0.292 70 A C -1.112 176.518 177.584 0.076 0.000 1.066 70 A CA -0.834 51.213 52.037 0.016 0.000 0.676 70 A CB 1.011 20.050 19.000 0.065 0.000 1.277 70 A HN 0.748 nan 8.150 nan 0.000 0.413 71 R N 1.589 122.145 120.500 0.094 0.000 2.338 71 R HA 0.367 4.706 4.340 -0.000 0.000 0.317 71 R C -0.827 175.559 176.300 0.144 0.000 0.968 71 R CA -0.435 55.727 56.100 0.104 0.000 0.849 71 R CB 0.692 31.014 30.300 0.035 0.000 1.128 71 R HN 0.984 nan 8.270 nan 0.000 0.448 72 H N 4.697 123.798 119.070 0.050 0.000 2.899 72 H HA 0.040 4.596 4.556 -0.000 0.000 0.303 72 H C 1.134 176.349 175.328 -0.187 0.000 1.042 72 H CA -0.067 55.881 56.048 -0.166 0.000 1.479 72 H CB 1.417 31.129 29.762 -0.083 0.000 1.493 72 H HN 0.594 nan 8.280 nan 0.000 0.534 73 V N 4.300 123.907 119.914 -0.511 0.000 3.129 73 V HA -0.095 4.025 4.120 -0.000 0.000 0.259 73 V C 1.868 177.725 176.094 -0.396 0.000 1.116 73 V CA 0.718 62.815 62.300 -0.338 0.000 1.127 73 V CB -0.442 31.244 31.823 -0.230 0.000 0.742 73 V HN 0.708 nan 8.190 nan 0.000 0.474 74 L N 1.639 122.427 121.223 -0.725 0.000 2.156 74 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 74 L C 2.490 179.189 176.870 -0.284 0.000 1.095 74 L CA 1.887 56.457 54.840 -0.450 0.000 0.770 74 L CB -0.886 40.949 42.059 -0.374 0.000 0.914 74 L HN 0.670 nan 8.230 nan 0.000 0.439 75 T N -5.749 108.627 114.554 -0.297 0.000 3.016 75 T HA 0.301 4.651 4.350 -0.000 0.000 0.271 75 T C 1.375 176.058 174.700 -0.027 0.000 0.968 75 T CA 0.469 62.533 62.100 -0.060 0.000 0.891 75 T CB 1.027 69.950 68.868 0.091 0.000 1.149 75 T HN 0.339 nan 8.240 nan 0.000 0.524 76 G N 1.952 110.724 108.800 -0.048 0.000 2.189 76 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.267 76 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.267 76 G C 0.155 175.077 174.900 0.037 0.000 0.975 76 G CA 0.094 45.189 45.100 -0.008 0.000 0.644 76 G HN 0.697 nan 8.290 nan 0.000 0.537 77 R N 0.852 121.395 120.500 0.072 0.000 2.590 77 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 77 R C 0.384 176.752 176.300 0.113 0.000 1.061 77 R CA -0.118 56.025 56.100 0.071 0.000 1.081 77 R CB 0.412 30.720 30.300 0.014 0.000 0.984 77 R HN 0.174 nan 8.270 nan 0.000 0.448 78 E N 2.025 122.295 120.200 0.117 0.000 2.316 78 E HA 0.159 4.508 4.350 -0.000 0.000 0.275 78 E C -0.326 176.387 176.600 0.188 0.000 1.029 78 E CA -0.164 56.314 56.400 0.129 0.000 0.871 78 E CB 0.904 30.699 29.700 0.158 0.000 1.022 78 E HN 0.382 nan 8.360 nan 0.000 0.418 79 V N -0.715 119.297 119.914 0.163 0.000 3.164 79 V HA 0.946 5.066 4.120 -0.000 0.000 0.313 79 V C -0.491 175.661 176.094 0.096 0.000 1.188 79 V CA -1.218 61.222 62.300 0.233 0.000 1.058 79 V CB 1.860 33.847 31.823 0.273 0.000 1.110 79 V HN 0.568 nan 8.190 nan 0.000 0.453 80 A N 0.628 123.527 122.820 0.131 0.000 2.318 80 A HA 0.810 5.129 4.320 -0.000 0.000 0.317 80 A C -0.742 176.842 177.584 -0.001 0.000 1.159 80 A CA -0.609 51.453 52.037 0.041 0.000 0.799 80 A CB 1.371 20.451 19.000 0.133 0.000 1.194 80 A HN 1.309 nan 8.150 nan 0.000 0.479 81 V N 3.563 123.461 119.914 -0.027 0.000 2.311 81 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 81 V C 0.363 176.471 176.094 0.023 0.000 1.022 81 V CA -0.585 61.696 62.300 -0.030 0.000 0.830 81 V CB 1.049 32.852 31.823 -0.033 0.000 1.012 81 V HN 0.864 nan 8.190 nan 0.000 0.452 82 K N 5.445 125.854 120.400 0.015 0.000 2.284 82 K HA 0.452 4.772 4.320 -0.000 0.000 0.287 82 K C -0.789 175.805 176.600 -0.010 0.000 1.081 82 K CA -0.546 55.747 56.287 0.010 0.000 0.910 82 K CB 0.523 33.022 32.500 -0.003 0.000 1.088 82 K HN 0.556 nan 8.250 nan 0.000 0.478 83 I N 6.144 126.706 120.570 -0.014 0.000 2.371 83 I HA 0.227 4.396 4.170 -0.000 0.000 0.290 83 I C -0.141 175.887 176.117 -0.150 0.000 1.028 83 I CA -0.090 61.115 61.300 -0.158 0.000 1.345 83 I CB 0.948 38.906 38.000 -0.071 0.000 1.407 83 I HN 0.459 nan 8.210 nan 0.000 0.501 84 I N 5.537 125.962 120.570 -0.242 0.000 2.468 84 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 84 I C -0.554 175.465 176.117 -0.162 0.000 1.038 84 I CA -0.751 60.468 61.300 -0.134 0.000 1.083 84 I CB 1.516 39.397 38.000 -0.197 0.000 1.223 84 I HN 0.489 nan 8.210 nan 0.000 0.443 85 D N 6.716 127.075 120.400 -0.068 0.000 2.390 85 D HA 0.066 4.705 4.640 -0.000 0.000 0.249 85 D C 0.565 176.835 176.300 -0.050 0.000 1.144 85 D CA 0.062 54.028 54.000 -0.057 0.000 0.880 85 D CB 1.183 41.979 40.800 -0.007 0.000 1.182 85 D HN 0.629 nan 8.370 nan 0.000 0.451 86 K N 0.934 121.298 120.400 -0.061 0.000 2.358 86 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 86 K C 1.327 177.902 176.600 -0.042 0.000 1.030 86 K CA -0.045 56.203 56.287 -0.064 0.000 1.097 86 K CB 0.063 32.533 32.500 -0.049 0.000 0.862 86 K HN 0.412 nan 8.250 nan 0.000 0.534 87 T N 0.349 114.887 114.554 -0.027 0.000 2.851 87 T HA -0.188 4.162 4.350 -0.000 0.000 0.262 87 T C 1.819 176.495 174.700 -0.039 0.000 1.043 87 T CA 0.740 62.829 62.100 -0.019 0.000 1.140 87 T CB -0.455 68.411 68.868 -0.003 0.000 0.872 87 T HN 0.427 nan 8.240 nan 0.000 0.446 88 Q N 1.684 121.457 119.800 -0.045 0.000 2.541 88 Q HA 0.190 4.530 4.340 -0.000 0.000 0.216 88 Q C -0.210 175.682 176.000 -0.180 0.000 0.968 88 Q CA 0.285 56.045 55.803 -0.071 0.000 0.989 88 Q CB -0.938 27.791 28.738 -0.016 0.000 0.991 88 Q HN 0.522 nan 8.270 nan 0.000 0.549 89 L N 2.071 123.197 121.223 -0.162 0.000 2.409 89 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 89 L C -0.595 176.197 176.870 -0.129 0.000 0.980 89 L CA -1.207 53.502 54.840 -0.218 0.000 0.826 89 L CB 1.815 43.755 42.059 -0.198 0.000 1.268 89 L HN 0.223 nan 8.230 nan 0.000 0.407 90 N N 2.330 120.950 118.700 -0.133 0.000 2.424 90 N HA 0.289 5.029 4.740 -0.000 0.000 0.257 90 N C -2.162 173.318 175.510 -0.050 0.000 1.250 90 N CA -1.150 51.854 53.050 -0.076 0.000 0.946 90 N CB 0.315 38.759 38.487 -0.073 0.000 1.175 90 N HN 0.215 nan 8.380 nan 0.000 0.477 91 P HA -0.325 nan 4.420 nan 0.000 0.222 91 P C 1.168 178.465 177.300 -0.005 0.000 1.157 91 P CA 2.411 65.507 63.100 -0.006 0.000 0.905 91 P CB -0.184 31.513 31.700 -0.005 0.000 0.792 92 T N -5.090 109.451 114.554 -0.021 0.000 2.809 92 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 92 T C 1.970 176.659 174.700 -0.019 0.000 1.039 92 T CA 1.269 63.357 62.100 -0.020 0.000 1.141 92 T CB -1.313 67.538 68.868 -0.029 0.000 0.869 92 T HN -0.069 nan 8.240 nan 0.000 0.437 93 S N 1.586 117.263 115.700 -0.038 0.000 2.426 93 S HA -0.170 4.300 4.470 -0.000 0.000 0.259 93 S C 1.938 176.552 174.600 0.023 0.000 1.096 93 S CA 1.727 59.917 58.200 -0.016 0.000 1.219 93 S CB -0.841 62.290 63.200 -0.115 0.000 1.124 93 S HN 0.319 nan 8.310 nan 0.000 0.436 94 L N 1.345 122.548 121.223 -0.032 0.000 2.021 94 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 94 L C 3.100 179.940 176.870 -0.050 0.000 1.074 94 L CA 2.563 57.357 54.840 -0.077 0.000 0.760 94 L CB -1.924 40.198 42.059 0.105 0.000 0.889 94 L HN 0.618 nan 8.230 nan 0.000 0.433 95 Q N -0.493 119.336 119.800 0.049 0.000 2.172 95 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 95 Q C 2.371 178.367 176.000 -0.007 0.000 0.964 95 Q CA 1.760 57.607 55.803 0.073 0.000 0.855 95 Q CB -0.600 28.165 28.738 0.045 0.000 0.918 95 Q HN 0.562 nan 8.270 nan 0.000 0.444 96 K N -0.508 119.875 120.400 -0.030 0.000 1.984 96 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 96 K C 2.155 178.674 176.600 -0.136 0.000 1.046 96 K CA 1.261 57.526 56.287 -0.037 0.000 0.934 96 K CB -0.334 32.190 32.500 0.039 0.000 0.717 96 K HN 0.354 nan 8.250 nan 0.000 0.438 97 L N 1.317 122.396 121.223 -0.239 0.000 2.010 97 L HA -0.245 4.094 4.340 -0.000 0.000 0.219 97 L C 2.132 178.595 176.870 -0.679 0.000 1.077 97 L CA 1.949 56.334 54.840 -0.758 0.000 0.773 97 L CB -0.871 40.451 42.059 -1.228 0.000 0.892 97 L HN 0.193 nan 8.230 nan 0.000 0.436 98 F N -0.420 119.405 119.950 -0.209 0.000 2.161 98 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 98 F C 2.679 178.377 175.800 -0.170 0.000 1.089 98 F CA 1.450 59.347 58.000 -0.171 0.000 1.282 98 F CB -0.905 38.021 39.000 -0.122 0.000 1.010 98 F HN 0.069 nan 8.300 nan 0.000 0.485 99 R N 0.396 120.866 120.500 -0.050 0.000 2.073 99 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 99 R C 2.171 178.324 176.300 -0.246 0.000 1.134 99 R CA 1.741 57.777 56.100 -0.107 0.000 0.952 99 R CB -0.428 29.816 30.300 -0.094 0.000 0.850 99 R HN 0.347 nan 8.270 nan 0.000 0.433 100 E N -0.224 119.727 120.200 -0.414 0.000 2.070 100 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 100 E C 2.000 178.419 176.600 -0.301 0.000 1.004 100 E CA 1.725 57.730 56.400 -0.657 0.000 0.805 100 E CB -0.099 29.137 29.700 -0.773 0.000 0.744 100 E HN 0.117 nan 8.360 nan 0.000 0.451 101 V N 1.327 121.112 119.914 -0.215 0.000 2.343 101 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 101 V C 2.493 178.513 176.094 -0.124 0.000 1.051 101 V CA 2.068 64.287 62.300 -0.136 0.000 1.036 101 V CB -0.582 31.203 31.823 -0.064 0.000 0.654 101 V HN 0.267 nan 8.190 nan 0.000 0.451 102 R N -0.017 120.429 120.500 -0.091 0.000 2.127 102 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 102 R C 2.176 178.417 176.300 -0.098 0.000 1.134 102 R CA 1.844 57.898 56.100 -0.076 0.000 0.975 102 R CB -0.308 29.968 30.300 -0.040 0.000 0.865 102 R HN 0.484 nan 8.270 nan 0.000 0.447 103 I N 0.585 121.071 120.570 -0.140 0.000 2.193 103 I HA -0.265 3.904 4.170 -0.000 0.000 0.240 103 I C 2.523 178.562 176.117 -0.130 0.000 1.084 103 I CA 1.157 62.340 61.300 -0.195 0.000 1.365 103 I CB -0.181 37.595 38.000 -0.373 0.000 1.064 103 I HN 0.202 nan 8.210 nan 0.000 0.410 104 M N 0.362 119.923 119.600 -0.065 0.000 2.103 104 M HA -0.325 4.155 4.480 -0.000 0.000 0.255 104 M C 2.235 178.462 176.300 -0.121 0.000 1.074 104 M CA 2.005 57.259 55.300 -0.077 0.000 1.090 104 M CB -0.644 31.906 32.600 -0.083 0.000 1.325 104 M HN 0.148 nan 8.290 nan 0.000 0.403 105 K N 0.351 120.633 120.400 -0.196 0.000 2.152 105 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 105 K C 1.656 178.306 176.600 0.084 0.000 1.048 105 K CA 1.313 57.456 56.287 -0.239 0.000 0.933 105 K CB -0.321 32.025 32.500 -0.257 0.000 0.721 105 K HN 0.583 nan 8.250 nan 0.000 0.447 106 I N -1.848 118.766 120.570 0.073 0.000 3.956 106 I HA 0.134 4.303 4.170 -0.000 0.000 0.333 106 I C -0.185 176.054 176.117 0.204 0.000 1.302 106 I CA -0.166 61.224 61.300 0.150 0.000 1.122 106 I CB 0.165 38.232 38.000 0.111 0.000 1.013 106 I HN -0.117 nan 8.210 nan 0.000 0.405 107 L N 3.314 124.651 121.223 0.190 0.000 2.282 107 L HA 0.339 4.679 4.340 -0.000 0.000 0.287 107 L C -0.182 176.866 176.870 0.297 0.000 1.075 107 L CA -0.052 54.972 54.840 0.305 0.000 0.839 107 L CB 0.142 42.321 42.059 0.199 0.000 1.219 107 L HN 0.206 nan 8.230 nan 0.000 0.434 108 N N 3.646 122.573 118.700 0.377 0.000 2.817 108 N HA 0.172 4.912 4.740 -0.000 0.000 0.234 108 N C -1.312 174.222 175.510 0.040 0.000 1.066 108 N CA -0.120 53.071 53.050 0.235 0.000 0.926 108 N CB 0.333 38.977 38.487 0.261 0.000 1.176 108 N HN 0.502 nan 8.380 nan 0.000 0.506 109 H N 3.345 122.260 119.070 -0.259 0.000 2.865 109 H HA 0.314 4.869 4.556 -0.000 0.000 0.362 109 H C -2.178 172.902 175.328 -0.414 0.000 1.114 109 H CA -1.335 54.292 56.048 -0.702 0.000 1.208 109 H CB 2.685 31.793 29.762 -1.089 0.000 1.727 109 H HN 0.224 nan 8.280 nan 0.000 0.534 110 P HA -0.031 nan 4.420 nan 0.000 0.228 110 P C -0.062 177.183 177.300 -0.092 0.000 1.151 110 P CA 0.902 63.861 63.100 -0.235 0.000 0.770 110 P CB 0.369 31.920 31.700 -0.248 0.000 0.786 111 N N -0.752 118.003 118.700 0.090 0.000 2.282 111 N HA 0.278 5.018 4.740 -0.000 0.000 0.240 111 N C -0.227 175.281 175.510 -0.004 0.000 1.182 111 N CA -0.153 52.942 53.050 0.075 0.000 0.874 111 N CB 0.407 38.946 38.487 0.087 0.000 1.126 111 N HN 0.100 nan 8.380 nan 0.000 0.516 112 I N 0.953 121.521 120.570 -0.004 0.000 2.533 112 I HA 0.221 4.390 4.170 -0.000 0.000 0.290 112 I C -0.007 176.083 176.117 -0.045 0.000 1.056 112 I CA -1.397 59.873 61.300 -0.050 0.000 1.057 112 I CB 2.151 40.133 38.000 -0.030 0.000 1.240 112 I HN -0.184 nan 8.210 nan 0.000 0.423 113 V N 4.612 124.483 119.914 -0.072 0.000 2.673 113 V HA 0.190 4.310 4.120 -0.000 0.000 0.303 113 V C 0.192 176.206 176.094 -0.132 0.000 1.046 113 V CA 0.094 62.338 62.300 -0.094 0.000 1.126 113 V CB 0.699 32.461 31.823 -0.100 0.000 0.934 113 V HN 0.691 nan 8.190 nan 0.000 0.487 114 K N 3.921 124.195 120.400 -0.211 0.000 2.144 114 K HA 0.413 4.733 4.320 -0.000 0.000 0.270 114 K C -0.558 175.751 176.600 -0.484 0.000 1.005 114 K CA -0.763 55.372 56.287 -0.254 0.000 0.932 114 K CB 1.534 33.928 32.500 -0.176 0.000 1.021 114 K HN 0.851 nan 8.250 nan 0.000 0.462 115 L N 3.381 124.462 121.223 -0.238 0.000 2.349 115 L HA 0.207 4.547 4.340 -0.000 0.000 0.275 115 L C -0.008 176.850 176.870 -0.019 0.000 1.115 115 L CA 0.548 55.262 54.840 -0.210 0.000 0.820 115 L CB 0.329 42.279 42.059 -0.180 0.000 1.135 115 L HN 0.578 nan 8.230 nan 0.000 0.445 116 F N 1.419 121.492 119.950 0.204 0.000 2.557 116 F HA 0.402 4.929 4.527 -0.000 0.000 0.278 116 F C 0.700 176.657 175.800 0.261 0.000 1.051 116 F CA -0.191 57.929 58.000 0.200 0.000 1.357 116 F CB -0.008 39.041 39.000 0.082 0.000 1.104 116 F HN 0.517 nan 8.300 nan 0.000 0.654 117 E N -0.138 120.283 120.200 0.368 0.000 2.356 117 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 117 E C -1.756 174.962 176.600 0.197 0.000 0.904 117 E CA -0.510 56.076 56.400 0.309 0.000 0.757 117 E CB 2.885 32.739 29.700 0.257 0.000 1.232 117 E HN -0.240 nan 8.360 nan 0.000 0.442 118 V N 5.090 125.132 119.914 0.213 0.000 2.378 118 V HA 0.400 4.519 4.120 -0.000 0.000 0.288 118 V C -0.309 175.882 176.094 0.162 0.000 1.016 118 V CA -0.509 61.875 62.300 0.141 0.000 0.840 118 V CB 1.080 32.956 31.823 0.088 0.000 0.994 118 V HN 0.543 nan 8.190 nan 0.000 0.431 119 I N 4.517 125.192 120.570 0.176 0.000 2.321 119 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 119 I C -0.022 176.272 176.117 0.295 0.000 0.998 119 I CA -0.200 61.219 61.300 0.198 0.000 1.227 119 I CB 1.424 39.499 38.000 0.125 0.000 1.368 119 I HN 0.647 nan 8.210 nan 0.000 0.466 120 E N 5.281 125.610 120.200 0.214 0.000 2.246 120 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 120 E C -0.874 175.821 176.600 0.157 0.000 0.880 120 E CA -0.593 55.917 56.400 0.183 0.000 0.762 120 E CB 1.559 31.331 29.700 0.120 0.000 1.180 120 E HN 0.678 nan 8.360 nan 0.000 0.416 121 T N 0.450 115.101 114.554 0.163 0.000 2.932 121 T HA 0.512 4.862 4.350 -0.000 0.000 0.289 121 T C 1.267 176.016 174.700 0.082 0.000 1.039 121 T CA 0.032 62.204 62.100 0.119 0.000 1.024 121 T CB 1.482 70.436 68.868 0.143 0.000 1.090 121 T HN 0.487 nan 8.240 nan 0.000 0.496 122 E N 0.650 120.884 120.200 0.058 0.000 2.169 122 E HA -0.188 4.162 4.350 -0.000 0.000 0.202 122 E C 2.288 178.914 176.600 0.044 0.000 1.016 122 E CA 2.843 59.269 56.400 0.043 0.000 0.817 122 E CB -1.665 28.053 29.700 0.029 0.000 0.736 122 E HN 1.034 nan 8.360 nan 0.000 0.462 123 K N -0.275 120.154 120.400 0.047 0.000 2.167 123 K HA 0.217 4.537 4.320 -0.000 0.000 0.203 123 K C 1.425 178.033 176.600 0.014 0.000 1.052 123 K CA 1.276 57.583 56.287 0.033 0.000 0.956 123 K CB -0.020 32.504 32.500 0.039 0.000 0.735 123 K HN 0.514 nan 8.250 nan 0.000 0.451 124 T N -0.696 113.870 114.554 0.019 0.000 2.900 124 T HA 0.579 4.929 4.350 -0.000 0.000 0.303 124 T C -1.630 173.014 174.700 -0.093 0.000 1.142 124 T CA -0.587 61.467 62.100 -0.077 0.000 1.007 124 T CB 1.615 70.413 68.868 -0.116 0.000 1.156 124 T HN 0.243 nan 8.240 nan 0.000 0.490 125 L N 2.412 123.467 121.223 -0.280 0.000 2.385 125 L HA 0.713 5.053 4.340 -0.000 0.000 0.273 125 L C -2.033 174.595 176.870 -0.403 0.000 0.990 125 L CA -0.578 54.150 54.840 -0.188 0.000 0.821 125 L CB 1.129 43.109 42.059 -0.131 0.000 1.279 125 L HN 0.689 nan 8.230 nan 0.000 0.412 126 Y N 5.242 125.536 120.300 -0.010 0.000 2.376 126 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 126 Y C -0.699 175.172 175.900 -0.049 0.000 0.965 126 Y CA -0.865 57.215 58.100 -0.032 0.000 1.078 126 Y CB 1.807 40.254 38.460 -0.022 0.000 1.193 126 Y HN 0.340 nan 8.280 nan 0.000 0.452 127 L N 4.573 125.840 121.223 0.074 0.000 2.377 127 L HA 0.535 4.874 4.340 -0.000 0.000 0.270 127 L C -1.081 175.769 176.870 -0.033 0.000 0.991 127 L CA -0.903 53.935 54.840 -0.004 0.000 0.851 127 L CB 1.400 43.428 42.059 -0.052 0.000 1.218 127 L HN 0.380 nan 8.230 nan 0.000 0.420 128 V N 5.172 125.052 119.914 -0.056 0.000 2.432 128 V HA 0.521 4.640 4.120 -0.000 0.000 0.275 128 V C 0.384 176.455 176.094 -0.037 0.000 1.043 128 V CA -0.253 61.980 62.300 -0.113 0.000 0.925 128 V CB 1.327 32.978 31.823 -0.287 0.000 0.985 128 V HN 0.809 nan 8.190 nan 0.000 0.466 129 M N 2.094 121.663 119.600 -0.051 0.000 2.843 129 M HA 0.669 5.149 4.480 -0.000 0.000 0.273 129 M C -0.551 175.654 176.300 -0.160 0.000 1.286 129 M CA -0.857 54.264 55.300 -0.298 0.000 0.807 129 M CB 2.124 34.581 32.600 -0.237 0.000 1.684 129 M HN 0.509 nan 8.290 nan 0.000 0.458 130 E N 0.919 120.863 120.200 -0.426 0.000 2.398 130 E HA 0.109 4.459 4.350 -0.000 0.000 0.263 130 E C -1.976 174.730 176.600 0.176 0.000 1.046 130 E CA -0.168 56.250 56.400 0.029 0.000 0.908 130 E CB 0.712 30.359 29.700 -0.089 0.000 0.963 130 E HN 0.517 nan 8.360 nan 0.000 0.431 131 Y N 2.406 122.778 120.300 0.120 0.000 2.409 131 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 131 Y C -1.216 174.718 175.900 0.056 0.000 1.033 131 Y CA -1.295 56.852 58.100 0.077 0.000 1.094 131 Y CB 1.697 40.218 38.460 0.101 0.000 1.210 131 Y HN 0.451 nan 8.280 nan 0.000 0.456 132 A N 3.885 126.401 122.820 -0.506 0.000 2.409 132 A HA 0.464 4.784 4.320 -0.000 0.000 0.300 132 A C 0.494 177.651 177.584 -0.711 0.000 1.273 132 A CA -0.030 51.713 52.037 -0.491 0.000 0.774 132 A CB 0.107 18.987 19.000 -0.199 0.000 1.144 132 A HN 0.932 nan 8.150 nan 0.000 0.472 133 S N 2.170 117.345 115.700 -0.874 0.000 2.368 133 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 133 S C 1.900 176.410 174.600 -0.150 0.000 1.029 133 S CA 1.397 59.319 58.200 -0.463 0.000 0.988 133 S CB -0.700 62.352 63.200 -0.248 0.000 0.838 133 S HN 1.274 nan 8.310 nan 0.000 0.462 134 G N 1.687 110.405 108.800 -0.137 0.000 2.564 134 G HA2 0.308 4.268 3.960 -0.000 0.000 0.217 134 G HA3 0.308 4.268 3.960 -0.000 0.000 0.217 134 G C 0.944 175.851 174.900 0.012 0.000 1.120 134 G CA 0.503 45.575 45.100 -0.046 0.000 0.752 134 G HN 1.259 nan 8.290 nan 0.000 0.558 135 G N -0.758 108.042 108.800 -0.000 0.000 2.725 135 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 135 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 135 G C -0.344 174.584 174.900 0.047 0.000 1.357 135 G CA -0.212 44.918 45.100 0.051 0.000 0.866 135 G HN 0.483 nan 8.290 nan 0.000 0.548 136 E N -0.816 119.433 120.200 0.081 0.000 2.366 136 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 136 E C 1.607 178.281 176.600 0.124 0.000 1.051 136 E CA -0.186 56.268 56.400 0.090 0.000 0.884 136 E CB 1.637 31.412 29.700 0.124 0.000 1.006 136 E HN 0.393 nan 8.360 nan 0.000 0.417 137 V N 3.667 123.642 119.914 0.102 0.000 2.233 137 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 137 V C 1.845 178.077 176.094 0.229 0.000 1.050 137 V CA 2.045 64.423 62.300 0.130 0.000 1.010 137 V CB -0.579 31.299 31.823 0.092 0.000 0.637 137 V HN 0.764 nan 8.190 nan 0.000 0.444 138 F N 2.032 122.054 119.950 0.119 0.000 2.087 138 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 138 F C 2.065 177.960 175.800 0.158 0.000 1.100 138 F CA 2.423 60.516 58.000 0.154 0.000 1.226 138 F CB -0.610 38.486 39.000 0.160 0.000 0.983 138 F HN 0.265 nan 8.300 nan 0.000 0.479 139 D N -1.041 119.324 120.400 -0.059 0.000 2.178 139 D HA -0.224 4.415 4.640 -0.000 0.000 0.201 139 D C 1.954 178.222 176.300 -0.052 0.000 0.980 139 D CA 1.581 55.489 54.000 -0.153 0.000 0.842 139 D CB -0.787 40.029 40.800 0.027 0.000 0.948 139 D HN 0.525 nan 8.370 nan 0.000 0.472 140 Y N 1.068 121.348 120.300 -0.034 0.000 2.200 140 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 140 Y C 1.961 177.892 175.900 0.051 0.000 1.137 140 Y CA 1.166 59.295 58.100 0.048 0.000 1.163 140 Y CB -0.174 38.291 38.460 0.007 0.000 0.988 140 Y HN -0.089 nan 8.280 nan 0.000 0.518 141 L N -1.048 120.261 121.223 0.145 0.000 1.973 141 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 141 L C 2.148 178.941 176.870 -0.128 0.000 1.073 141 L CA 1.226 56.086 54.840 0.032 0.000 0.746 141 L CB -1.082 41.019 42.059 0.070 0.000 0.891 141 L HN -0.062 nan 8.230 nan 0.000 0.433 142 V N 0.267 120.010 119.914 -0.286 0.000 3.171 142 V HA -0.295 3.824 4.120 -0.000 0.000 0.273 142 V C 1.857 177.808 176.094 -0.239 0.000 1.187 142 V CA 1.539 63.642 62.300 -0.327 0.000 1.191 142 V CB -1.545 29.910 31.823 -0.612 0.000 0.808 142 V HN 0.561 nan 8.190 nan 0.000 0.549 143 A N -1.529 121.154 122.820 -0.228 0.000 2.048 143 A HA 0.209 4.528 4.320 -0.000 0.000 0.197 143 A C 1.477 178.803 177.584 -0.430 0.000 1.486 143 A CA 0.178 52.032 52.037 -0.306 0.000 1.029 143 A CB 0.113 18.919 19.000 -0.324 0.000 1.101 143 A HN 0.582 nan 8.150 nan 0.000 0.470 144 H N -0.623 118.217 119.070 -0.382 0.000 2.923 144 H HA 0.471 5.026 4.556 -0.000 0.000 0.268 144 H C 1.087 176.289 175.328 -0.210 0.000 1.148 144 H CA 0.115 55.960 56.048 -0.339 0.000 1.146 144 H CB 0.609 30.052 29.762 -0.532 0.000 1.607 144 H HN 0.780 nan 8.280 nan 0.000 0.566 145 G N 1.669 110.423 108.800 -0.078 0.000 2.796 145 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.226 145 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.226 145 G C 0.096 174.991 174.900 -0.009 0.000 1.381 145 G CA -0.413 44.657 45.100 -0.049 0.000 0.867 145 G HN 0.648 nan 8.290 nan 0.000 0.552 146 R N -0.947 119.540 120.500 -0.023 0.000 2.861 146 R HA 0.428 4.768 4.340 -0.000 0.000 0.268 146 R C 0.580 176.884 176.300 0.006 0.000 1.027 146 R CA 0.266 56.359 56.100 -0.011 0.000 1.163 146 R CB 0.195 30.459 30.300 -0.060 0.000 1.060 146 R HN 0.555 nan 8.270 nan 0.000 0.483 147 M N 1.043 120.660 119.600 0.029 0.000 2.404 147 M HA 0.338 4.818 4.480 -0.000 0.000 0.338 147 M C -0.445 175.868 176.300 0.023 0.000 1.150 147 M CA -1.209 54.118 55.300 0.045 0.000 1.016 147 M CB 1.993 34.642 32.600 0.082 0.000 1.672 147 M HN 0.413 nan 8.290 nan 0.000 0.448 148 K N 1.538 121.946 120.400 0.014 0.000 2.380 148 K HA 0.002 4.322 4.320 -0.000 0.000 0.267 148 K C 0.779 177.417 176.600 0.064 0.000 0.990 148 K CA 0.424 56.718 56.287 0.012 0.000 0.946 148 K CB 0.348 32.848 32.500 -0.000 0.000 0.937 148 K HN 0.594 nan 8.250 nan 0.000 0.491 149 E N 1.495 121.755 120.200 0.101 0.000 2.118 149 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 149 E C 1.460 178.092 176.600 0.054 0.000 0.992 149 E CA 1.175 57.692 56.400 0.195 0.000 0.804 149 E CB 0.081 29.963 29.700 0.303 0.000 0.741 149 E HN 0.411 nan 8.360 nan 0.000 0.458 150 K N 1.251 121.640 120.400 -0.019 0.000 2.103 150 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 150 K C 1.903 178.487 176.600 -0.027 0.000 1.048 150 K CA 1.392 57.637 56.287 -0.070 0.000 0.930 150 K CB 0.025 32.491 32.500 -0.056 0.000 0.716 150 K HN 0.128 nan 8.250 nan 0.000 0.444 151 E N -0.306 119.902 120.200 0.013 0.000 2.051 151 E HA -0.091 4.258 4.350 -0.000 0.000 0.189 151 E C 1.908 178.548 176.600 0.066 0.000 0.979 151 E CA 0.718 57.133 56.400 0.025 0.000 0.803 151 E CB -0.053 29.660 29.700 0.021 0.000 0.761 151 E HN 0.389 nan 8.360 nan 0.000 0.451 152 A N 1.972 124.864 122.820 0.120 0.000 1.892 152 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 152 A C 2.180 179.948 177.584 0.306 0.000 1.188 152 A CA 1.891 54.055 52.037 0.212 0.000 0.631 152 A CB -0.709 18.444 19.000 0.255 0.000 0.822 152 A HN 0.222 nan 8.150 nan 0.000 0.447 153 R N -0.413 120.183 120.500 0.160 0.000 2.096 153 R HA -0.186 4.153 4.340 -0.000 0.000 0.240 153 R C 2.322 178.655 176.300 0.055 0.000 1.139 153 R CA 1.791 57.845 56.100 -0.076 0.000 0.952 153 R CB -0.503 29.439 30.300 -0.596 0.000 0.854 153 R HN 0.460 nan 8.270 nan 0.000 0.436 154 A N 0.911 123.756 122.820 0.042 0.000 1.883 154 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 154 A C 2.070 179.682 177.584 0.046 0.000 1.186 154 A CA 1.864 53.925 52.037 0.039 0.000 0.624 154 A CB -0.363 18.656 19.000 0.032 0.000 0.822 154 A HN 0.286 nan 8.150 nan 0.000 0.444 155 K N -1.338 119.106 120.400 0.073 0.000 2.057 155 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 155 K C 1.607 178.295 176.600 0.146 0.000 1.049 155 K CA 1.369 57.700 56.287 0.073 0.000 0.931 155 K CB -0.463 32.072 32.500 0.059 0.000 0.714 155 K HN 0.442 nan 8.250 nan 0.000 0.440 156 F N 1.601 121.596 119.950 0.075 0.000 2.146 156 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 156 F C 1.789 177.632 175.800 0.071 0.000 1.096 156 F CA 1.309 59.374 58.000 0.108 0.000 1.275 156 F CB -0.031 39.125 39.000 0.260 0.000 1.008 156 F HN -0.092 nan 8.300 nan 0.000 0.480 157 R N -0.164 120.390 120.500 0.089 0.000 2.091 157 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 157 R C 2.120 178.370 176.300 -0.084 0.000 1.136 157 R CA 1.970 58.038 56.100 -0.053 0.000 0.959 157 R CB -0.635 29.601 30.300 -0.107 0.000 0.856 157 R HN 0.422 nan 8.270 nan 0.000 0.437 158 Q N 0.356 120.126 119.800 -0.050 0.000 2.123 158 Q HA -0.054 4.285 4.340 -0.000 0.000 0.199 158 Q C 2.189 178.129 176.000 -0.100 0.000 0.966 158 Q CA 1.054 56.830 55.803 -0.045 0.000 0.845 158 Q CB -0.069 28.651 28.738 -0.030 0.000 0.907 158 Q HN 0.378 nan 8.270 nan 0.000 0.439 159 I N 0.094 120.577 120.570 -0.145 0.000 2.163 159 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 159 I C 2.133 178.079 176.117 -0.284 0.000 1.085 159 I CA 1.068 62.237 61.300 -0.217 0.000 1.347 159 I CB -0.303 37.578 38.000 -0.198 0.000 1.044 159 I HN 0.053 nan 8.210 nan 0.000 0.408 160 V N -0.266 119.435 119.914 -0.355 0.000 2.407 160 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 160 V C 2.583 178.591 176.094 -0.144 0.000 1.041 160 V CA 1.994 64.110 62.300 -0.307 0.000 1.040 160 V CB -0.335 31.259 31.823 -0.382 0.000 0.671 160 V HN 0.478 nan 8.190 nan 0.000 0.455 161 S N 0.410 116.052 115.700 -0.097 0.000 2.368 161 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 161 S C 2.149 176.686 174.600 -0.105 0.000 1.030 161 S CA 1.740 59.954 58.200 0.023 0.000 0.999 161 S CB -0.335 62.946 63.200 0.135 0.000 0.844 161 S HN 0.583 nan 8.310 nan 0.000 0.459 162 A N 0.714 123.341 122.820 -0.321 0.000 1.902 162 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 162 A C 2.386 179.843 177.584 -0.212 0.000 1.181 162 A CA 1.865 53.525 52.037 -0.628 0.000 0.623 162 A CB -1.034 17.686 19.000 -0.467 0.000 0.818 162 A HN 0.480 nan 8.150 nan 0.000 0.443 163 V N -0.126 119.704 119.914 -0.140 0.000 2.379 163 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 163 V C 2.752 178.944 176.094 0.162 0.000 1.044 163 V CA 2.003 64.290 62.300 -0.021 0.000 1.036 163 V CB -0.577 31.165 31.823 -0.136 0.000 0.664 163 V HN 0.675 nan 8.190 nan 0.000 0.453 164 Q N -0.468 119.411 119.800 0.131 0.000 2.084 164 Q HA -0.263 4.076 4.340 -0.000 0.000 0.202 164 Q C 2.233 178.350 176.000 0.194 0.000 0.978 164 Q CA 2.316 58.234 55.803 0.192 0.000 0.844 164 Q CB -0.401 28.420 28.738 0.139 0.000 0.898 164 Q HN 0.753 nan 8.270 nan 0.000 0.426 165 Y N 0.619 120.940 120.300 0.035 0.000 2.128 165 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 165 Y C 2.573 178.486 175.900 0.022 0.000 1.154 165 Y CA 1.848 59.982 58.100 0.057 0.000 1.149 165 Y CB -0.710 37.755 38.460 0.008 0.000 0.976 165 Y HN 0.231 nan 8.280 nan 0.000 0.505 166 C N 0.331 119.618 119.300 -0.023 0.000 2.375 166 C HA -0.300 4.160 4.460 -0.000 0.000 0.274 166 C C 2.603 177.273 174.990 -0.533 0.000 1.190 166 C CA 1.743 60.612 59.018 -0.248 0.000 1.775 166 C CB -1.537 26.112 27.740 -0.152 0.000 2.067 166 C HN 0.653 nan 8.230 nan 0.000 0.463 167 H N -0.398 118.525 119.070 -0.245 0.000 2.524 167 H HA -0.053 4.503 4.556 -0.000 0.000 0.282 167 H C 2.196 177.399 175.328 -0.208 0.000 1.016 167 H CA 0.955 56.848 56.048 -0.259 0.000 1.270 167 H CB -0.224 29.469 29.762 -0.115 0.000 1.394 167 H HN 0.541 nan 8.280 nan 0.000 0.568 168 Q N 0.414 120.152 119.800 -0.104 0.000 2.369 168 Q HA -0.014 4.325 4.340 -0.000 0.000 0.206 168 Q C 1.643 177.566 176.000 -0.127 0.000 0.963 168 Q CA 0.766 56.511 55.803 -0.096 0.000 0.894 168 Q CB 0.361 29.048 28.738 -0.085 0.000 0.965 168 Q HN 0.443 nan 8.270 nan 0.000 0.475 169 K N -1.031 119.259 120.400 -0.185 0.000 2.424 169 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 169 K C 0.068 176.741 176.600 0.120 0.000 1.190 169 K CA 0.231 56.480 56.287 -0.063 0.000 0.935 169 K CB 1.228 33.663 32.500 -0.109 0.000 1.087 169 K HN 0.142 nan 8.250 nan 0.000 0.524 170 Y N -1.512 118.713 120.300 -0.126 0.000 2.725 170 Y HA 0.479 5.029 4.550 -0.000 0.000 0.333 170 Y C -0.864 174.958 175.900 -0.131 0.000 1.242 170 Y CA -1.750 56.292 58.100 -0.097 0.000 1.059 170 Y CB 0.506 38.925 38.460 -0.069 0.000 1.306 170 Y HN -0.335 nan 8.280 nan 0.000 0.454 171 I N 3.070 123.564 120.570 -0.126 0.000 2.352 171 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 171 I C -0.293 175.529 176.117 -0.493 0.000 1.036 171 I CA -0.740 60.378 61.300 -0.302 0.000 1.336 171 I CB 0.974 38.811 38.000 -0.271 0.000 1.407 171 I HN 0.471 nan 8.210 nan 0.000 0.497 172 V N 7.588 127.197 119.914 -0.509 0.000 2.385 172 V HA 0.114 4.234 4.120 -0.000 0.000 0.269 172 V C 0.914 176.854 176.094 -0.256 0.000 1.043 172 V CA -0.282 61.707 62.300 -0.519 0.000 0.906 172 V CB 0.502 31.800 31.823 -0.875 0.000 0.995 172 V HN 0.670 nan 8.190 nan 0.000 0.467 173 H N 3.733 122.793 119.070 -0.017 0.000 2.539 173 H HA 0.344 4.900 4.556 -0.000 0.000 0.269 173 H C 0.557 175.853 175.328 -0.053 0.000 0.980 173 H CA 0.183 56.265 56.048 0.057 0.000 1.152 173 H CB 0.304 30.099 29.762 0.055 0.000 1.407 173 H HN 0.496 nan 8.280 nan 0.000 0.564 174 R N 0.714 121.008 120.500 -0.343 0.000 2.663 174 R HA 0.120 4.460 4.340 -0.000 0.000 0.267 174 R C -1.323 174.487 176.300 -0.817 0.000 1.038 174 R CA -1.002 54.815 56.100 -0.472 0.000 0.886 174 R CB 1.544 31.774 30.300 -0.116 0.000 1.249 174 R HN 0.145 nan 8.270 nan 0.000 0.463 175 D N 1.439 121.488 120.400 -0.584 0.000 2.358 175 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 175 D C 0.076 176.407 176.300 0.053 0.000 1.163 175 D CA -0.584 53.255 54.000 -0.269 0.000 0.945 175 D CB 0.709 41.581 40.800 0.119 0.000 1.152 175 D HN 0.110 nan 8.370 nan 0.000 0.451 176 L N 0.305 121.639 121.223 0.185 0.000 2.514 176 L HA 0.097 4.436 4.340 -0.000 0.000 0.280 176 L C 0.317 177.169 176.870 -0.030 0.000 1.223 176 L CA 0.719 55.561 54.840 0.004 0.000 0.864 176 L CB -0.231 41.739 42.059 -0.149 0.000 1.118 176 L HN 0.381 nan 8.230 nan 0.000 0.494 177 K N 3.369 123.712 120.400 -0.095 0.000 2.375 177 K HA 0.542 4.862 4.320 -0.000 0.000 0.249 177 K C 0.652 177.101 176.600 -0.251 0.000 0.942 177 K CA -0.215 55.969 56.287 -0.173 0.000 0.806 177 K CB 1.678 34.113 32.500 -0.109 0.000 1.227 177 K HN 0.618 nan 8.250 nan 0.000 0.430 178 A N 2.090 124.631 122.820 -0.464 0.000 1.948 178 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 178 A C 1.671 179.162 177.584 -0.156 0.000 1.177 178 A CA 1.910 53.711 52.037 -0.395 0.000 0.636 178 A CB -0.491 18.113 19.000 -0.660 0.000 0.815 178 A HN 0.876 nan 8.150 nan 0.000 0.449 179 E N 0.469 120.590 120.200 -0.132 0.000 2.516 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 179 E C 0.743 177.312 176.600 -0.051 0.000 1.069 179 E CA 1.033 57.403 56.400 -0.050 0.000 0.876 179 E CB -0.844 28.841 29.700 -0.025 0.000 0.843 179 E HN 0.805 nan 8.360 nan 0.000 0.530 180 N N 0.519 119.169 118.700 -0.083 0.000 2.494 180 N HA 0.074 4.814 4.740 -0.000 0.000 0.182 180 N C 0.028 175.480 175.510 -0.097 0.000 1.076 180 N CA 0.127 53.122 53.050 -0.092 0.000 0.908 180 N CB 0.160 38.575 38.487 -0.121 0.000 0.967 180 N HN 0.126 nan 8.380 nan 0.000 0.449 181 L N 2.276 123.454 121.223 -0.075 0.000 2.321 181 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 181 L C -0.615 176.233 176.870 -0.036 0.000 1.050 181 L CA -0.331 54.471 54.840 -0.063 0.000 0.893 181 L CB 0.420 42.457 42.059 -0.037 0.000 1.272 181 L HN -0.002 nan 8.230 nan 0.000 0.435 182 L N 3.001 124.192 121.223 -0.053 0.000 2.387 182 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 182 L C -0.201 176.621 176.870 -0.080 0.000 1.059 182 L CA -0.754 54.055 54.840 -0.051 0.000 0.801 182 L CB 1.651 43.677 42.059 -0.055 0.000 1.223 182 L HN 0.400 nan 8.230 nan 0.000 0.456 183 L N 0.662 121.826 121.223 -0.098 0.000 2.334 183 L HA 0.410 4.750 4.340 -0.000 0.000 0.273 183 L C -0.525 176.262 176.870 -0.138 0.000 1.013 183 L CA -0.769 53.989 54.840 -0.138 0.000 0.816 183 L CB 1.861 43.795 42.059 -0.209 0.000 1.278 183 L HN 0.619 nan 8.230 nan 0.000 0.431 184 D N 0.786 121.104 120.400 -0.136 0.000 2.440 184 D HA 0.200 4.840 4.640 -0.000 0.000 0.258 184 D C 1.202 177.425 176.300 -0.128 0.000 1.092 184 D CA -0.340 53.570 54.000 -0.151 0.000 1.016 184 D CB 1.168 41.899 40.800 -0.115 0.000 1.141 184 D HN 0.523 nan 8.370 nan 0.000 0.552 185 G N -0.392 108.336 108.800 -0.121 0.000 2.550 185 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.222 185 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.222 185 G C 0.641 175.511 174.900 -0.050 0.000 1.113 185 G CA 0.957 46.016 45.100 -0.069 0.000 0.748 185 G HN 0.657 nan 8.290 nan 0.000 0.585 186 D N 0.277 120.644 120.400 -0.054 0.000 2.352 186 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 186 D C 1.361 177.616 176.300 -0.075 0.000 1.148 186 D CA -0.121 53.849 54.000 -0.049 0.000 0.844 186 D CB 0.211 40.989 40.800 -0.036 0.000 0.933 186 D HN 0.073 nan 8.370 nan 0.000 0.507 187 M N 0.039 119.574 119.600 -0.108 0.000 2.762 187 M HA -0.202 4.277 4.480 -0.000 0.000 0.190 187 M C -0.484 175.730 176.300 -0.144 0.000 0.586 187 M CA 0.537 55.737 55.300 -0.167 0.000 0.620 187 M CB -2.097 30.395 32.600 -0.180 0.000 2.269 187 M HN 0.075 nan 8.290 nan 0.000 0.563 188 N N 0.847 119.484 118.700 -0.104 0.000 2.530 188 N HA 0.364 5.104 4.740 -0.000 0.000 0.277 188 N C 0.326 175.782 175.510 -0.091 0.000 1.168 188 N CA -0.314 52.686 53.050 -0.083 0.000 0.979 188 N CB 0.904 39.354 38.487 -0.061 0.000 1.141 188 N HN 0.233 nan 8.380 nan 0.000 0.459 189 I N 1.772 122.295 120.570 -0.078 0.000 2.696 189 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 189 I C 0.574 176.646 176.117 -0.074 0.000 1.129 189 I CA 0.320 61.572 61.300 -0.080 0.000 1.410 189 I CB 0.206 38.166 38.000 -0.068 0.000 1.399 189 I HN 0.159 nan 8.210 nan 0.000 0.579 190 K N 6.245 126.596 120.400 -0.081 0.000 2.578 190 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 190 K C -0.804 175.742 176.600 -0.090 0.000 0.955 190 K CA -0.763 55.478 56.287 -0.077 0.000 0.825 190 K CB 2.376 34.833 32.500 -0.073 0.000 1.151 190 K HN 0.267 nan 8.250 nan 0.000 0.432 191 I N 1.718 122.224 120.570 -0.106 0.000 2.532 191 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 191 I C 0.445 176.496 176.117 -0.110 0.000 1.014 191 I CA -0.761 60.464 61.300 -0.124 0.000 1.340 191 I CB 0.965 38.869 38.000 -0.160 0.000 1.422 191 I HN 0.581 nan 8.210 nan 0.000 0.528 192 A N 4.069 126.819 122.820 -0.116 0.000 2.381 192 A HA 0.628 4.948 4.320 -0.000 0.000 0.299 192 A C -0.198 177.265 177.584 -0.202 0.000 1.049 192 A CA -0.407 51.546 52.037 -0.139 0.000 0.715 192 A CB 0.876 19.820 19.000 -0.093 0.000 1.222 192 A HN 0.837 nan 8.150 nan 0.000 0.428 193 D N 0.151 120.301 120.400 -0.417 0.000 3.068 193 D HA -0.164 4.476 4.640 -0.000 0.000 0.218 193 D C -0.159 175.828 176.300 -0.522 0.000 1.145 193 D CA 0.982 54.510 54.000 -0.788 0.000 0.896 193 D CB -1.505 39.136 40.800 -0.266 0.000 1.105 193 D HN 0.615 nan 8.370 nan 0.000 0.423 194 F N 1.724 121.398 119.950 -0.460 0.000 2.477 194 F HA 0.303 4.829 4.527 -0.001 0.000 0.392 194 F C 1.601 177.341 175.800 -0.101 0.000 1.028 194 F CA 1.333 59.197 58.000 -0.227 0.000 1.069 194 F CB -0.442 38.466 39.000 -0.153 0.000 0.970 194 F HN 0.324 nan 8.300 nan 0.000 0.540 195 G N 4.862 113.706 108.800 0.074 0.000 2.159 195 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 195 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 195 G C 0.259 175.353 174.900 0.324 0.000 0.986 195 G CA -0.170 44.926 45.100 -0.006 0.000 0.651 195 G HN 0.594 nan 8.290 nan 0.000 0.523 196 F N 1.812 121.783 119.950 0.034 0.000 2.370 196 F HA 0.528 5.054 4.527 -0.001 0.000 0.319 196 F C 1.580 177.398 175.800 0.030 0.000 1.129 196 F CA -0.469 57.554 58.000 0.039 0.000 1.109 196 F CB 1.176 40.199 39.000 0.039 0.000 1.262 196 F HN 0.253 nan 8.300 nan 0.000 0.534 197 S N 0.538 116.336 115.700 0.163 0.000 2.614 197 S HA 0.002 4.472 4.470 -0.000 0.000 0.265 197 S C 0.756 175.401 174.600 0.075 0.000 1.303 197 S CA -0.744 57.501 58.200 0.074 0.000 1.000 197 S CB 0.973 64.173 63.200 0.001 0.000 0.935 197 S HN 0.762 nan 8.310 nan 0.000 0.551 198 N N 0.329 119.041 118.700 0.020 0.000 2.550 198 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 198 N C 1.167 176.642 175.510 -0.058 0.000 1.110 198 N CA 0.895 53.947 53.050 0.002 0.000 0.912 198 N CB -0.419 38.056 38.487 -0.019 0.000 0.968 198 N HN 0.886 nan 8.380 nan 0.000 0.448 199 E N 0.106 120.225 120.200 -0.136 0.000 2.147 199 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 199 E C -0.015 176.324 176.600 -0.436 0.000 1.005 199 E CA 1.288 57.482 56.400 -0.343 0.000 0.810 199 E CB -0.135 29.217 29.700 -0.580 0.000 0.736 199 E HN 0.511 nan 8.360 nan 0.000 0.460 200 F N -0.174 119.824 119.950 0.081 0.000 2.772 200 F HA 0.231 4.758 4.527 0.000 0.000 0.302 200 F C 0.613 176.437 175.800 0.039 0.000 1.136 200 F CA -0.487 57.555 58.000 0.069 0.000 1.322 200 F CB 0.932 39.949 39.000 0.028 0.000 0.967 200 F HN -0.171 nan 8.300 nan 0.000 0.513 201 T N 0.483 115.110 114.554 0.123 0.000 2.824 201 T HA 0.660 5.010 4.350 -0.000 0.000 0.277 201 T C -0.391 174.336 174.700 0.045 0.000 0.975 201 T CA -0.224 61.927 62.100 0.085 0.000 0.966 201 T CB 1.263 70.157 68.868 0.044 0.000 1.054 201 T HN -0.090 nan 8.240 nan 0.000 0.533 202 V N 0.624 120.560 119.914 0.036 0.000 3.049 202 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 202 V C 0.298 176.404 176.094 0.020 0.000 1.148 202 V CA 0.521 62.837 62.300 0.025 0.000 0.990 202 V CB 1.647 33.495 31.823 0.042 0.000 1.039 202 V HN 1.428 nan 8.190 nan 0.000 0.430 203 G N 3.130 111.939 108.800 0.014 0.000 2.525 203 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.685 203 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.685 203 G C -1.029 173.877 174.900 0.009 0.000 1.290 203 G CA -0.649 44.462 45.100 0.020 0.000 0.915 203 G HN 0.726 nan 8.290 nan 0.000 0.548 204 N N 0.800 119.512 118.700 0.019 0.000 2.434 204 N HA 0.301 5.041 4.740 -0.000 0.000 0.272 204 N C 0.533 176.058 175.510 0.024 0.000 1.040 204 N CA -0.323 52.736 53.050 0.016 0.000 0.956 204 N CB 1.609 40.110 38.487 0.025 0.000 1.108 204 N HN 0.500 nan 8.380 nan 0.000 0.481 205 K N 1.797 122.207 120.400 0.016 0.000 2.372 205 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 205 K C 1.638 178.268 176.600 0.051 0.000 1.022 205 K CA -0.260 56.043 56.287 0.027 0.000 1.125 205 K CB 0.358 32.865 32.500 0.011 0.000 0.855 205 K HN 0.481 nan 8.250 nan 0.000 0.524 206 L N 2.341 123.593 121.223 0.049 0.000 1.990 206 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 206 L C 1.711 178.651 176.870 0.116 0.000 1.072 206 L CA 2.229 57.109 54.840 0.067 0.000 0.755 206 L CB -0.426 41.660 42.059 0.045 0.000 0.889 206 L HN 0.254 nan 8.230 nan 0.000 0.432 207 D N -2.368 118.094 120.400 0.103 0.000 2.254 207 D HA -0.258 4.382 4.640 -0.000 0.000 0.201 207 D C 1.777 178.140 176.300 0.105 0.000 0.998 207 D CA 1.887 55.958 54.000 0.118 0.000 0.885 207 D CB -0.798 40.082 40.800 0.134 0.000 0.915 207 D HN 0.181 nan 8.370 nan 0.000 0.460 208 T N -1.161 113.447 114.554 0.091 0.000 2.985 208 T HA -0.021 4.328 4.350 -0.000 0.000 0.266 208 T C 1.142 175.888 174.700 0.077 0.000 1.076 208 T CA 0.476 62.610 62.100 0.057 0.000 1.135 208 T CB -0.538 68.357 68.868 0.045 0.000 0.890 208 T HN 0.206 nan 8.240 nan 0.000 0.480 209 F N 1.100 121.054 119.950 0.007 0.000 2.087 209 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 209 F C 2.136 177.948 175.800 0.019 0.000 1.100 209 F CA 1.258 59.262 58.000 0.007 0.000 1.226 209 F CB -0.439 38.565 39.000 0.007 0.000 0.983 209 F HN 0.196 nan 8.300 nan 0.000 0.479 210 C N -0.402 118.875 119.300 -0.038 0.000 2.865 210 C HA 0.347 4.806 4.460 -0.000 0.000 0.280 210 C C 2.796 177.781 174.990 -0.008 0.000 1.255 210 C CA 0.388 59.367 59.018 -0.066 0.000 1.705 210 C CB -0.958 26.814 27.740 0.054 0.000 2.080 210 C HN 0.670 nan 8.230 nan 0.000 0.591 211 G N 0.960 109.769 108.800 0.016 0.000 2.453 211 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 211 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 211 G C 1.557 176.495 174.900 0.063 0.000 1.147 211 G CA 1.278 46.382 45.100 0.006 0.000 0.802 211 G HN 0.601 nan 8.290 nan 0.000 0.535 212 S N 0.272 116.005 115.700 0.056 0.000 2.512 212 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 212 S C -0.724 173.968 174.600 0.154 0.000 1.006 212 S CA -0.040 58.250 58.200 0.151 0.000 0.915 212 S CB 0.019 63.209 63.200 -0.018 0.000 0.824 212 S HN 0.177 nan 8.310 nan 0.000 0.497 213 P HA 0.037 nan 4.420 nan 0.000 0.219 213 P C -1.735 175.732 177.300 0.279 0.000 1.146 213 P CA 1.188 64.314 63.100 0.044 0.000 0.808 213 P CB -1.266 30.411 31.700 -0.039 0.000 0.779 214 P HA -0.063 nan 4.420 nan 0.000 0.242 214 P C 0.499 177.824 177.300 0.041 0.000 1.197 214 P CA 1.014 64.182 63.100 0.112 0.000 0.765 214 P CB -0.496 31.155 31.700 -0.083 0.000 0.936 215 Y N -0.584 119.832 120.300 0.192 0.000 2.497 215 Y HA 0.350 4.899 4.550 -0.001 0.000 0.265 215 Y C 1.467 177.565 175.900 0.330 0.000 1.111 215 Y CA -0.453 57.780 58.100 0.221 0.000 1.288 215 Y CB -0.674 37.849 38.460 0.104 0.000 1.082 215 Y HN -0.180 nan 8.280 nan 0.000 0.536 216 A N 1.385 124.461 122.820 0.427 0.000 2.488 216 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 216 A C 0.639 178.413 177.584 0.316 0.000 1.083 216 A CA -0.092 52.117 52.037 0.287 0.000 0.768 216 A CB -0.315 18.601 19.000 -0.140 0.000 1.017 216 A HN 0.328 nan 8.150 nan 0.000 0.496 217 A N 4.794 127.631 122.820 0.028 0.000 2.425 217 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 217 A C -0.661 176.665 177.584 -0.429 0.000 1.077 217 A CA -0.724 50.963 52.037 -0.584 0.000 0.781 217 A CB -0.126 18.720 19.000 -0.257 0.000 1.020 217 A HN 0.692 nan 8.150 nan 0.000 0.494 218 P HA -0.253 nan 4.420 nan 0.000 0.215 218 P C 1.065 178.260 177.300 -0.174 0.000 1.153 218 P CA 1.797 64.617 63.100 -0.466 0.000 0.853 218 P CB -0.069 31.234 31.700 -0.661 0.000 0.788 219 E N 0.810 120.882 120.200 -0.214 0.000 2.130 219 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 219 E C 2.448 179.011 176.600 -0.062 0.000 0.998 219 E CA 1.809 58.141 56.400 -0.113 0.000 0.806 219 E CB -1.849 27.788 29.700 -0.105 0.000 0.738 219 E HN 0.189 nan 8.360 nan 0.000 0.459 220 L N 0.486 121.675 121.223 -0.056 0.000 2.046 220 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 220 L C 2.734 179.533 176.870 -0.119 0.000 1.077 220 L CA 2.193 56.985 54.840 -0.080 0.000 0.747 220 L CB -1.963 40.034 42.059 -0.104 0.000 0.896 220 L HN 0.076 nan 8.230 nan 0.000 0.432 221 F N -0.160 119.707 119.950 -0.139 0.000 2.269 221 F HA -0.150 4.376 4.527 -0.001 0.000 0.301 221 F C 2.494 178.230 175.800 -0.108 0.000 1.082 221 F CA 1.591 59.514 58.000 -0.128 0.000 1.360 221 F CB -0.125 38.772 39.000 -0.172 0.000 1.041 221 F HN 0.412 nan 8.300 nan 0.000 0.512 222 Q N -0.552 119.278 119.800 0.051 0.000 2.222 222 Q HA 0.285 4.625 4.340 -0.000 0.000 0.206 222 Q C 1.628 177.617 176.000 -0.018 0.000 0.877 222 Q CA 0.460 56.264 55.803 0.002 0.000 0.958 222 Q CB 0.520 29.243 28.738 -0.025 0.000 1.075 222 Q HN 0.436 nan 8.270 nan 0.000 0.483 223 G N 0.125 108.907 108.800 -0.029 0.000 2.253 223 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.251 223 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.251 223 G C 0.581 175.462 174.900 -0.032 0.000 0.998 223 G CA 0.170 45.249 45.100 -0.036 0.000 0.621 223 G HN 0.522 nan 8.290 nan 0.000 0.524 224 K N 0.428 120.809 120.400 -0.032 0.000 2.543 224 K HA 0.528 4.848 4.320 -0.000 0.000 0.279 224 K C 0.746 177.339 176.600 -0.011 0.000 1.001 224 K CA 1.988 58.258 56.287 -0.028 0.000 1.088 224 K CB -0.794 31.681 32.500 -0.042 0.000 0.863 224 K HN 2.051 nan 8.250 nan 0.000 0.488 225 K N 1.692 122.094 120.400 0.004 0.000 2.219 225 K HA 0.451 4.771 4.320 -0.000 0.000 0.258 225 K C 0.065 176.705 176.600 0.067 0.000 1.008 225 K CA 0.073 56.386 56.287 0.043 0.000 0.928 225 K CB 0.082 32.611 32.500 0.050 0.000 0.983 225 K HN 1.060 nan 8.250 nan 0.000 0.484 226 Y N 2.055 122.364 120.300 0.014 0.000 2.811 226 Y HA 0.116 4.666 4.550 -0.001 0.000 0.334 226 Y C 0.516 176.434 175.900 0.029 0.000 1.247 226 Y CA 1.298 59.416 58.100 0.031 0.000 1.526 226 Y CB 0.702 39.196 38.460 0.058 0.000 1.284 226 Y HN 0.853 nan 8.280 nan 0.000 0.586 227 D N 3.013 122.988 120.400 -0.709 0.000 2.822 227 D HA 0.441 5.081 4.640 -0.000 0.000 0.327 227 D C 0.163 176.067 176.300 -0.661 0.000 1.577 227 D CA 0.364 54.050 54.000 -0.522 0.000 0.785 227 D CB 0.077 40.736 40.800 -0.235 0.000 1.199 227 D HN 0.966 nan 8.370 nan 0.000 0.443 228 G N 0.430 108.490 108.800 -1.234 0.000 2.316 228 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.349 228 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.349 228 G C -2.312 172.364 174.900 -0.373 0.000 1.274 228 G CA -0.327 44.426 45.100 -0.579 0.000 1.018 228 G HN -0.102 nan 8.290 nan 0.000 0.486 229 P HA -0.051 nan 4.420 nan 0.000 0.217 229 P C 1.439 178.709 177.300 -0.049 0.000 1.148 229 P CA 1.967 64.926 63.100 -0.236 0.000 0.834 229 P CB 0.012 31.543 31.700 -0.281 0.000 0.783 230 E N -1.016 119.131 120.200 -0.088 0.000 2.152 230 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 230 E C 1.911 178.542 176.600 0.052 0.000 0.983 230 E CA 0.668 57.062 56.400 -0.011 0.000 0.818 230 E CB -0.429 29.247 29.700 -0.040 0.000 0.758 230 E HN 0.076 nan 8.360 nan 0.000 0.467 231 V N 1.928 121.846 119.914 0.007 0.000 2.358 231 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 231 V C 1.655 177.925 176.094 0.295 0.000 1.047 231 V CA 1.902 64.284 62.300 0.137 0.000 1.035 231 V CB -0.386 31.524 31.823 0.146 0.000 0.658 231 V HN 0.194 nan 8.190 nan 0.000 0.452 232 D N 0.131 120.722 120.400 0.319 0.000 2.117 232 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 232 D C 2.158 178.608 176.300 0.250 0.000 0.987 232 D CA 1.188 55.395 54.000 0.343 0.000 0.829 232 D CB -0.371 40.651 40.800 0.371 0.000 0.961 232 D HN 0.299 nan 8.370 nan 0.000 0.460 233 V N 0.909 120.949 119.914 0.210 0.000 2.469 233 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 233 V C 2.043 178.273 176.094 0.225 0.000 1.064 233 V CA 1.232 63.644 62.300 0.185 0.000 1.066 233 V CB -0.380 31.530 31.823 0.146 0.000 0.667 233 V HN 0.421 nan 8.190 nan 0.000 0.461 234 W N 0.459 121.821 121.300 0.102 0.000 2.441 234 W HA -0.123 4.537 4.660 0.000 0.000 0.302 234 W C 2.501 179.090 176.519 0.117 0.000 1.191 234 W CA 1.427 58.826 57.345 0.090 0.000 1.327 234 W CB -0.382 29.125 29.460 0.078 0.000 1.128 234 W HN 0.287 nan 8.180 nan 0.000 0.522 235 S N 1.461 117.414 115.700 0.423 0.000 2.380 235 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 235 S C 1.771 176.490 174.600 0.198 0.000 1.043 235 S CA 1.727 60.123 58.200 0.327 0.000 1.038 235 S CB -0.677 62.708 63.200 0.308 0.000 0.872 235 S HN 0.106 nan 8.310 nan 0.000 0.456 236 L N 1.114 122.446 121.223 0.182 0.000 2.131 236 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 236 L C 2.513 179.498 176.870 0.193 0.000 1.092 236 L CA 1.835 56.821 54.840 0.244 0.000 0.759 236 L CB -1.923 40.280 42.059 0.241 0.000 0.903 236 L HN 0.414 nan 8.230 nan 0.000 0.435 237 G N -1.495 107.287 108.800 -0.029 0.000 2.394 237 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 237 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 237 G C 1.683 176.403 174.900 -0.299 0.000 1.165 237 G CA 0.761 45.715 45.100 -0.242 0.000 0.784 237 G HN 0.259 nan 8.290 nan 0.000 0.535 238 V N 1.166 120.907 119.914 -0.289 0.000 2.392 238 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 238 V C 2.730 178.814 176.094 -0.015 0.000 1.059 238 V CA 1.461 63.638 62.300 -0.206 0.000 1.051 238 V CB -0.356 31.393 31.823 -0.123 0.000 0.658 238 V HN 0.382 nan 8.190 nan 0.000 0.455 239 I N -0.896 119.735 120.570 0.101 0.000 2.286 239 I HA -0.196 3.973 4.170 -0.000 0.000 0.245 239 I C 2.361 178.500 176.117 0.036 0.000 1.104 239 I CA 1.231 62.640 61.300 0.181 0.000 1.397 239 I CB -0.267 37.892 38.000 0.266 0.000 1.072 239 I HN 0.244 nan 8.210 nan 0.000 0.417 240 L N -0.099 121.032 121.223 -0.154 0.000 2.012 240 L HA -0.299 4.040 4.340 -0.000 0.000 0.210 240 L C 2.728 179.415 176.870 -0.305 0.000 1.073 240 L CA 1.987 56.523 54.840 -0.507 0.000 0.748 240 L CB -0.440 41.093 42.059 -0.876 0.000 0.891 240 L HN 0.285 nan 8.230 nan 0.000 0.431 241 Y N 0.654 120.744 120.300 -0.351 0.000 2.224 241 Y HA -0.270 4.280 4.550 0.000 0.000 0.289 241 Y C 2.821 178.606 175.900 -0.192 0.000 1.146 241 Y CA 2.203 60.108 58.100 -0.325 0.000 1.182 241 Y CB -0.225 37.985 38.460 -0.418 0.000 0.983 241 Y HN 0.365 nan 8.280 nan 0.000 0.524 242 T N -2.045 112.544 114.554 0.058 0.000 3.043 242 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 242 T C 1.908 176.625 174.700 0.028 0.000 1.094 242 T CA 0.996 63.142 62.100 0.078 0.000 1.127 242 T CB -0.605 68.387 68.868 0.207 0.000 0.905 242 T HN 0.402 nan 8.240 nan 0.000 0.490 243 L N 0.899 122.121 121.223 -0.002 0.000 2.027 243 L HA 0.066 4.406 4.340 -0.000 0.000 0.206 243 L C 2.858 179.715 176.870 -0.021 0.000 1.074 243 L CA 1.428 56.282 54.840 0.023 0.000 0.745 243 L CB -0.307 41.763 42.059 0.018 0.000 0.898 243 L HN 0.343 nan 8.230 nan 0.000 0.433 244 V N -2.669 117.173 119.914 -0.120 0.000 3.506 244 V HA -0.009 4.111 4.120 -0.000 0.000 0.263 244 V C 1.886 177.937 176.094 -0.071 0.000 1.203 244 V CA 1.372 63.617 62.300 -0.092 0.000 1.133 244 V CB 0.494 32.261 31.823 -0.092 0.000 0.802 244 V HN 0.506 nan 8.190 nan 0.000 0.459 245 S N -1.311 114.276 115.700 -0.189 0.000 2.603 245 S HA 0.374 4.844 4.470 -0.000 0.000 0.232 245 S C 1.792 176.362 174.600 -0.051 0.000 1.016 245 S CA 0.929 59.038 58.200 -0.151 0.000 0.976 245 S CB 0.651 63.487 63.200 -0.606 0.000 0.921 245 S HN 1.677 nan 8.310 nan 0.000 0.516 246 G N 1.424 110.205 108.800 -0.032 0.000 2.257 246 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 246 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 246 G C 0.288 175.220 174.900 0.053 0.000 0.984 246 G CA 0.844 45.951 45.100 0.012 0.000 0.626 246 G HN 1.763 nan 8.290 nan 0.000 0.540 247 S N -0.951 114.786 115.700 0.061 0.000 2.667 247 S HA 0.827 5.296 4.470 -0.000 0.000 0.292 247 S C -0.205 174.528 174.600 0.222 0.000 1.126 247 S CA -0.914 57.368 58.200 0.137 0.000 0.881 247 S CB 2.217 65.484 63.200 0.111 0.000 1.132 247 S HN 0.677 nan 8.310 nan 0.000 0.492 248 L N 1.754 123.070 121.223 0.155 0.000 2.418 248 L HA 0.410 4.750 4.340 -0.000 0.000 0.265 248 L C -1.192 175.605 176.870 -0.121 0.000 1.143 248 L CA -2.052 52.807 54.840 0.032 0.000 0.809 248 L CB 0.978 42.997 42.059 -0.067 0.000 1.124 248 L HN 0.617 nan 8.230 nan 0.000 0.456 249 P HA -0.037 nan 4.420 nan 0.000 0.224 249 P C -0.321 176.338 177.300 -1.068 0.000 1.157 249 P CA 1.087 63.349 63.100 -1.397 0.000 0.799 249 P CB 0.260 30.654 31.700 -2.176 0.000 0.809 250 F N -0.129 119.666 119.950 -0.258 0.000 2.507 250 F HA 0.505 5.032 4.527 0.000 0.000 0.328 250 F C 0.365 176.104 175.800 -0.101 0.000 1.136 250 F CA -0.869 57.047 58.000 -0.141 0.000 0.930 250 F CB 1.536 40.470 39.000 -0.111 0.000 1.166 250 F HN -0.276 nan 8.300 nan 0.000 0.436 251 D N 0.571 121.032 120.400 0.102 0.000 2.614 251 D HA 0.821 5.461 4.640 -0.000 0.000 0.264 251 D C -0.691 175.643 176.300 0.057 0.000 1.092 251 D CA -0.450 53.588 54.000 0.062 0.000 1.071 251 D CB 2.626 43.452 40.800 0.044 0.000 1.443 251 D HN 0.782 nan 8.370 nan 0.000 0.528 252 G N 0.447 109.276 108.800 0.047 0.000 2.380 252 G HA2 0.123 4.082 3.960 -0.000 0.000 0.305 252 G HA3 0.123 4.082 3.960 -0.000 0.000 0.305 252 G C -0.116 174.808 174.900 0.040 0.000 1.672 252 G CA -0.399 44.724 45.100 0.038 0.000 0.904 252 G HN 0.226 nan 8.290 nan 0.000 0.686 253 Q N -0.003 119.819 119.800 0.037 0.000 2.119 253 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 253 Q C 1.324 177.350 176.000 0.042 0.000 0.972 253 Q CA 2.150 57.977 55.803 0.041 0.000 0.847 253 Q CB -0.014 28.746 28.738 0.037 0.000 0.903 253 Q HN 0.869 nan 8.270 nan 0.000 0.433 254 N N -2.690 116.032 118.700 0.036 0.000 2.761 254 N HA 0.261 5.001 4.740 -0.000 0.000 0.283 254 N C -0.044 175.484 175.510 0.030 0.000 1.377 254 N CA -0.611 52.460 53.050 0.035 0.000 0.791 254 N CB 0.360 38.869 38.487 0.037 0.000 1.540 254 N HN -0.049 nan 8.380 nan 0.000 0.539 255 L N -0.461 120.778 121.223 0.026 0.000 2.240 255 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 255 L C 2.045 178.951 176.870 0.060 0.000 1.106 255 L CA 1.516 56.384 54.840 0.047 0.000 0.793 255 L CB -0.390 41.677 42.059 0.014 0.000 0.927 255 L HN 0.792 nan 8.230 nan 0.000 0.446 256 K N 0.062 120.484 120.400 0.036 0.000 2.097 256 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 256 K C 2.057 178.658 176.600 0.002 0.000 1.050 256 K CA 1.873 58.174 56.287 0.024 0.000 0.938 256 K CB -0.245 32.267 32.500 0.019 0.000 0.718 256 K HN 0.544 nan 8.250 nan 0.000 0.442 257 E N 0.274 120.477 120.200 0.005 0.000 2.016 257 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 257 E C 1.953 178.539 176.600 -0.025 0.000 0.985 257 E CA 0.954 57.351 56.400 -0.006 0.000 0.802 257 E CB -0.215 29.490 29.700 0.009 0.000 0.762 257 E HN 0.333 nan 8.360 nan 0.000 0.448 258 L N 1.770 122.989 121.223 -0.007 0.000 2.051 258 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 258 L C 2.532 179.295 176.870 -0.180 0.000 1.076 258 L CA 2.056 56.879 54.840 -0.028 0.000 0.758 258 L CB -0.782 41.303 42.059 0.043 0.000 0.890 258 L HN 0.238 nan 8.230 nan 0.000 0.433 259 R N -0.241 120.164 120.500 -0.159 0.000 2.092 259 R HA -0.207 4.133 4.340 -0.000 0.000 0.231 259 R C 2.078 178.178 176.300 -0.333 0.000 1.119 259 R CA 1.662 57.540 56.100 -0.369 0.000 0.970 259 R CB -0.057 30.250 30.300 0.012 0.000 0.864 259 R HN 0.450 nan 8.270 nan 0.000 0.440 260 E N -0.197 119.899 120.200 -0.174 0.000 2.106 260 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 260 E C 2.094 178.608 176.600 -0.144 0.000 0.984 260 E CA 1.130 57.452 56.400 -0.130 0.000 0.806 260 E CB 0.203 29.864 29.700 -0.065 0.000 0.750 260 E HN 0.281 nan 8.360 nan 0.000 0.458 261 R N -0.325 120.095 120.500 -0.134 0.000 2.090 261 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 261 R C 2.328 178.495 176.300 -0.222 0.000 1.110 261 R CA 0.856 56.913 56.100 -0.071 0.000 0.973 261 R CB -0.203 30.128 30.300 0.052 0.000 0.869 261 R HN 0.063 nan 8.270 nan 0.000 0.440 262 V N 1.943 121.547 119.914 -0.516 0.000 2.255 262 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 262 V C 2.357 178.081 176.094 -0.616 0.000 1.051 262 V CA 1.806 63.559 62.300 -0.912 0.000 1.018 262 V CB -0.481 30.684 31.823 -1.095 0.000 0.641 262 V HN 0.301 nan 8.190 nan 0.000 0.445 263 L N -0.283 120.660 121.223 -0.467 0.000 2.129 263 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 263 L C 2.681 179.455 176.870 -0.161 0.000 1.087 263 L CA 2.095 56.763 54.840 -0.286 0.000 0.757 263 L CB -0.699 41.230 42.059 -0.217 0.000 0.896 263 L HN 0.337 nan 8.230 nan 0.000 0.434 264 R N 0.551 120.980 120.500 -0.118 0.000 2.153 264 R HA -0.061 4.279 4.340 -0.000 0.000 0.218 264 R C 1.488 177.816 176.300 0.046 0.000 1.072 264 R CA 0.882 56.965 56.100 -0.027 0.000 0.990 264 R CB -0.072 30.223 30.300 -0.007 0.000 0.889 264 R HN 0.388 nan 8.270 nan 0.000 0.452 265 G N 1.763 110.603 108.800 0.068 0.000 2.187 265 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 265 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 265 G C -0.599 174.608 174.900 0.512 0.000 1.000 265 G CA 0.748 46.030 45.100 0.303 0.000 0.718 265 G HN 0.287 nan 8.290 nan 0.000 0.519 266 K N -0.156 120.466 120.400 0.370 0.000 2.110 266 K HA 0.699 5.019 4.320 -0.000 0.000 0.263 266 K C -0.174 176.516 176.600 0.151 0.000 0.975 266 K CA -0.710 55.638 56.287 0.102 0.000 0.895 266 K CB 1.409 33.908 32.500 -0.002 0.000 1.060 266 K HN 0.679 nan 8.250 nan 0.000 0.448 267 Y N -2.247 117.969 120.300 -0.141 0.000 2.552 267 Y HA 0.475 5.025 4.550 -0.001 0.000 0.337 267 Y C -0.288 175.482 175.900 -0.216 0.000 1.094 267 Y CA -1.350 56.520 58.100 -0.384 0.000 1.028 267 Y CB 1.064 38.962 38.460 -0.936 0.000 1.321 267 Y HN 0.416 nan 8.280 nan 0.000 0.456 268 R N 2.196 122.658 120.500 -0.064 0.000 2.537 268 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 268 R C -0.874 175.469 176.300 0.072 0.000 1.058 268 R CA -0.354 55.736 56.100 -0.017 0.000 1.057 268 R CB 0.390 30.702 30.300 0.021 0.000 0.973 268 R HN 0.618 nan 8.270 nan 0.000 0.438 269 I N 7.120 127.668 120.570 -0.035 0.000 2.301 269 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 269 I C -1.760 174.249 176.117 -0.180 0.000 1.046 269 I CA -3.097 58.161 61.300 -0.070 0.000 1.282 269 I CB 0.517 38.456 38.000 -0.101 0.000 1.409 269 I HN 0.463 nan 8.210 nan 0.000 0.484 270 P HA 0.089 nan 4.420 nan 0.000 0.272 270 P C 1.014 177.951 177.300 -0.606 0.000 1.223 270 P CA -0.295 62.459 63.100 -0.578 0.000 0.784 270 P CB 0.349 31.374 31.700 -1.126 0.000 0.923 271 F N 1.238 121.009 119.950 -0.299 0.000 2.192 271 F HA -0.240 4.286 4.527 -0.000 0.000 0.301 271 F C 1.861 177.584 175.800 -0.128 0.000 1.079 271 F CA 0.949 58.864 58.000 -0.143 0.000 1.303 271 F CB -1.975 37.009 39.000 -0.025 0.000 1.024 271 F HN 0.323 nan 8.300 nan 0.000 0.494 272 Y N -0.219 119.447 120.300 -1.056 0.000 2.561 272 Y HA 0.230 4.780 4.550 -0.000 0.000 0.291 272 Y C 1.369 177.116 175.900 -0.255 0.000 1.141 272 Y CA -0.805 56.933 58.100 -0.604 0.000 1.303 272 Y CB -1.182 36.823 38.460 -0.759 0.000 1.015 272 Y HN 0.209 nan 8.280 nan 0.000 0.547 273 M N 2.782 122.139 119.600 -0.405 0.000 2.238 273 M HA 0.115 4.595 4.480 -0.000 0.000 0.350 273 M C 0.592 176.848 176.300 -0.073 0.000 1.321 273 M CA 0.048 55.221 55.300 -0.211 0.000 1.097 273 M CB 0.490 32.893 32.600 -0.330 0.000 1.713 273 M HN 0.459 nan 8.290 nan 0.000 0.455 274 S N 2.680 118.392 115.700 0.021 0.000 2.589 274 S HA 0.039 4.509 4.470 -0.000 0.000 0.265 274 S C 1.119 175.736 174.600 0.027 0.000 1.342 274 S CA -0.024 58.215 58.200 0.065 0.000 1.005 274 S CB 1.124 64.423 63.200 0.165 0.000 0.909 274 S HN 0.882 nan 8.310 nan 0.000 0.555 275 T N -0.314 114.267 114.554 0.044 0.000 2.867 275 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 275 T C 1.188 175.910 174.700 0.038 0.000 1.057 275 T CA 1.601 63.715 62.100 0.024 0.000 1.136 275 T CB -0.852 68.032 68.868 0.027 0.000 0.874 275 T HN 0.622 nan 8.240 nan 0.000 0.466 276 D N 0.439 120.902 120.400 0.105 0.000 2.123 276 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 276 D C 2.308 178.650 176.300 0.070 0.000 0.992 276 D CA 1.373 55.476 54.000 0.171 0.000 0.833 276 D CB -0.811 40.199 40.800 0.350 0.000 0.954 276 D HN 0.528 nan 8.370 nan 0.000 0.455 277 C N 0.952 120.201 119.300 -0.086 0.000 2.450 277 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 277 C C 2.526 177.294 174.990 -0.369 0.000 1.335 277 C CA 0.820 59.453 59.018 -0.640 0.000 1.749 277 C CB -0.868 26.437 27.740 -0.725 0.000 1.963 277 C HN 0.320 nan 8.230 nan 0.000 0.501 278 E N 0.511 120.606 120.200 -0.175 0.000 2.106 278 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 278 E C 1.768 178.331 176.600 -0.061 0.000 0.984 278 E CA 1.543 57.886 56.400 -0.096 0.000 0.806 278 E CB -0.296 29.367 29.700 -0.062 0.000 0.750 278 E HN 0.783 nan 8.360 nan 0.000 0.458 279 N N 0.318 118.992 118.700 -0.042 0.000 2.244 279 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 279 N C 1.915 177.419 175.510 -0.010 0.000 1.016 279 N CA 0.436 53.483 53.050 -0.005 0.000 0.866 279 N CB 0.052 38.555 38.487 0.027 0.000 0.980 279 N HN 0.173 nan 8.380 nan 0.000 0.430 280 L N 0.811 121.996 121.223 -0.064 0.000 2.072 280 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 280 L C 1.756 178.569 176.870 -0.096 0.000 1.079 280 L CA 0.935 55.738 54.840 -0.062 0.000 0.752 280 L CB -0.094 41.886 42.059 -0.131 0.000 0.906 280 L HN 0.240 nan 8.230 nan 0.000 0.436 281 L N -0.161 120.968 121.223 -0.157 0.000 2.265 281 L HA -0.236 4.103 4.340 -0.000 0.000 0.215 281 L C 2.404 179.268 176.870 -0.009 0.000 1.117 281 L CA 1.126 55.890 54.840 -0.127 0.000 0.782 281 L CB -0.308 41.687 42.059 -0.106 0.000 0.914 281 L HN 0.225 nan 8.230 nan 0.000 0.441 282 K N 0.003 120.422 120.400 0.031 0.000 2.288 282 K HA -0.101 4.218 4.320 -0.000 0.000 0.201 282 K C 1.676 178.313 176.600 0.061 0.000 1.048 282 K CA 0.874 57.202 56.287 0.070 0.000 0.956 282 K CB 0.145 32.672 32.500 0.046 0.000 0.746 282 K HN 0.253 nan 8.250 nan 0.000 0.461 283 K N 0.050 120.475 120.400 0.042 0.000 2.404 283 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 283 K C 1.299 177.934 176.600 0.058 0.000 1.023 283 K CA 0.258 56.578 56.287 0.056 0.000 1.094 283 K CB 0.474 33.010 32.500 0.059 0.000 0.841 283 K HN 0.050 nan 8.250 nan 0.000 0.523 284 L N -0.363 120.872 121.223 0.021 0.000 2.519 284 L HA 0.160 4.500 4.340 -0.000 0.000 0.194 284 L C 0.719 177.550 176.870 -0.066 0.000 1.072 284 L CA -0.028 54.813 54.840 0.002 0.000 0.845 284 L CB 0.062 42.094 42.059 -0.046 0.000 1.138 284 L HN -0.003 nan 8.230 nan 0.000 0.487 285 L N 2.885 123.979 121.223 -0.216 0.000 2.437 285 L HA 0.178 4.518 4.340 -0.000 0.000 0.243 285 L C -0.295 176.657 176.870 0.135 0.000 1.346 285 L CA -0.190 54.396 54.840 -0.423 0.000 1.233 285 L CB 0.041 41.623 42.059 -0.795 0.000 1.436 285 L HN 0.025 nan 8.230 nan 0.000 0.416 286 V N 1.485 121.593 119.914 0.323 0.000 2.495 286 V HA 0.279 4.399 4.120 -0.000 0.000 0.298 286 V C 0.974 177.298 176.094 0.384 0.000 1.031 286 V CA -0.481 62.010 62.300 0.319 0.000 0.871 286 V CB 2.010 33.940 31.823 0.179 0.000 0.988 286 V HN 0.530 nan 8.190 nan 0.000 0.432 287 L N 3.701 125.088 121.223 0.272 0.000 2.261 287 L HA 0.025 4.365 4.340 -0.000 0.000 0.216 287 L C 1.132 178.005 176.870 0.004 0.000 1.114 287 L CA 1.154 56.051 54.840 0.095 0.000 0.777 287 L CB -0.224 41.853 42.059 0.030 0.000 0.910 287 L HN 0.816 nan 8.230 nan 0.000 0.440 288 N N -0.509 118.221 118.700 0.050 0.000 2.476 288 N HA 0.179 4.918 4.740 -0.000 0.000 0.257 288 N C -1.971 173.558 175.510 0.031 0.000 0.970 288 N CA -2.324 50.734 53.050 0.014 0.000 0.938 288 N CB 1.696 40.193 38.487 0.016 0.000 1.144 288 N HN -0.284 nan 8.380 nan 0.000 0.500 289 P HA -0.177 nan 4.420 nan 0.000 0.218 289 P C 1.151 178.463 177.300 0.020 0.000 1.154 289 P CA 1.510 64.618 63.100 0.013 0.000 0.872 289 P CB 0.014 31.699 31.700 -0.026 0.000 0.790 290 I N -4.521 116.054 120.570 0.008 0.000 3.564 290 I HA 0.123 4.293 4.170 -0.000 0.000 0.294 290 I C 1.628 177.757 176.117 0.021 0.000 1.289 290 I CA 1.288 62.592 61.300 0.006 0.000 1.325 290 I CB -0.331 37.667 38.000 -0.003 0.000 1.039 290 I HN -0.275 nan 8.210 nan 0.000 0.474 291 K N 0.908 121.330 120.400 0.036 0.000 2.358 291 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 291 K C 0.571 177.209 176.600 0.063 0.000 1.030 291 K CA -0.156 56.158 56.287 0.045 0.000 1.097 291 K CB 0.319 32.846 32.500 0.046 0.000 0.862 291 K HN 0.245 nan 8.250 nan 0.000 0.534 292 R N -0.319 120.225 120.500 0.074 0.000 2.679 292 R HA 0.216 4.556 4.340 -0.000 0.000 0.269 292 R C 0.456 176.795 176.300 0.065 0.000 1.076 292 R CA 0.155 56.308 56.100 0.088 0.000 1.160 292 R CB 0.559 30.925 30.300 0.110 0.000 1.054 292 R HN 0.163 nan 8.270 nan 0.000 0.507 293 G N 0.290 109.132 108.800 0.070 0.000 2.539 293 G HA2 0.192 4.152 3.960 -0.000 0.000 0.258 293 G HA3 0.192 4.152 3.960 -0.000 0.000 0.258 293 G C -0.194 174.739 174.900 0.053 0.000 1.202 293 G CA -0.593 44.543 45.100 0.060 0.000 0.851 293 G HN 0.609 nan 8.290 nan 0.000 0.556 294 S N 0.443 116.167 115.700 0.041 0.000 2.655 294 S HA 0.238 4.708 4.470 -0.000 0.000 0.265 294 S C 1.586 176.210 174.600 0.041 0.000 1.240 294 S CA -0.798 57.419 58.200 0.029 0.000 0.986 294 S CB 1.050 64.260 63.200 0.017 0.000 0.985 294 S HN 0.407 nan 8.310 nan 0.000 0.562 295 L N 0.240 121.483 121.223 0.034 0.000 2.079 295 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 295 L C 2.520 179.417 176.870 0.045 0.000 1.081 295 L CA 1.504 56.369 54.840 0.042 0.000 0.752 295 L CB -0.807 41.282 42.059 0.050 0.000 0.896 295 L HN 0.644 nan 8.230 nan 0.000 0.433 296 E N -0.085 120.140 120.200 0.043 0.000 2.150 296 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 296 E C 2.195 178.824 176.600 0.049 0.000 0.985 296 E CA 0.803 57.230 56.400 0.046 0.000 0.814 296 E CB -0.183 29.542 29.700 0.042 0.000 0.752 296 E HN 0.493 nan 8.360 nan 0.000 0.466 297 Q N -0.028 119.801 119.800 0.048 0.000 2.046 297 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 297 Q C 1.902 177.945 176.000 0.073 0.000 0.975 297 Q CA 0.926 56.762 55.803 0.055 0.000 0.836 297 Q CB -0.103 28.666 28.738 0.051 0.000 0.896 297 Q HN 0.232 nan 8.270 nan 0.000 0.428 298 I N 0.794 121.413 120.570 0.081 0.000 2.151 298 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 298 I C 2.213 178.397 176.117 0.112 0.000 1.080 298 I CA 1.735 63.103 61.300 0.113 0.000 1.339 298 I CB -1.099 36.969 38.000 0.112 0.000 1.039 298 I HN 0.367 nan 8.210 nan 0.000 0.409 299 M N -0.321 119.325 119.600 0.076 0.000 2.346 299 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 299 M C 1.379 177.723 176.300 0.073 0.000 1.064 299 M CA 1.440 56.779 55.300 0.066 0.000 1.083 299 M CB -0.300 32.329 32.600 0.048 0.000 1.399 299 M HN -0.006 nan 8.290 nan 0.000 0.435 300 K N 0.062 120.508 120.400 0.077 0.000 2.372 300 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 300 K C -0.399 176.256 176.600 0.091 0.000 1.022 300 K CA -0.000 56.331 56.287 0.073 0.000 1.125 300 K CB -0.175 32.361 32.500 0.059 0.000 0.855 300 K HN 0.196 nan 8.250 nan 0.000 0.524 301 D N -0.127 120.345 120.400 0.120 0.000 2.423 301 D HA -0.022 4.617 4.640 -0.000 0.000 0.238 301 D C 1.336 177.732 176.300 0.160 0.000 1.142 301 D CA 0.161 54.248 54.000 0.144 0.000 0.884 301 D CB 0.955 41.866 40.800 0.185 0.000 1.199 301 D HN -0.010 nan 8.370 nan 0.000 0.438 302 R N 2.559 123.152 120.500 0.155 0.000 2.083 302 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 302 R C 1.864 178.275 176.300 0.186 0.000 1.137 302 R CA 1.804 57.990 56.100 0.144 0.000 0.951 302 R CB -0.468 29.907 30.300 0.125 0.000 0.851 302 R HN 0.799 nan 8.270 nan 0.000 0.434 303 W N 0.212 121.545 121.300 0.054 0.000 2.402 303 W HA -0.116 4.544 4.660 0.000 0.000 0.286 303 W C 1.636 178.204 176.519 0.082 0.000 1.221 303 W CA 0.813 58.190 57.345 0.054 0.000 1.257 303 W CB 0.113 29.589 29.460 0.027 0.000 1.120 303 W HN 0.070 nan 8.180 nan 0.000 0.551 304 M N 0.531 120.360 119.600 0.382 0.000 2.202 304 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 304 M C 0.839 177.145 176.300 0.011 0.000 1.063 304 M CA 1.486 56.926 55.300 0.234 0.000 1.097 304 M CB -1.061 31.679 32.600 0.234 0.000 1.382 304 M HN 0.116 nan 8.290 nan 0.000 0.413 305 N N -0.322 118.403 118.700 0.041 0.000 2.184 305 N HA 0.083 4.823 4.740 -0.000 0.000 0.206 305 N C -0.158 175.397 175.510 0.076 0.000 1.151 305 N CA 0.025 53.112 53.050 0.062 0.000 0.878 305 N CB 1.240 39.768 38.487 0.068 0.000 1.014 305 N HN 0.076 nan 8.380 nan 0.000 0.512 306 V N 1.208 121.112 119.914 -0.016 0.000 2.625 306 V HA -0.007 4.113 4.120 -0.000 0.000 0.305 306 V C 1.576 177.646 176.094 -0.041 0.000 1.055 306 V CA 1.543 63.805 62.300 -0.063 0.000 1.209 306 V CB 0.107 31.822 31.823 -0.181 0.000 0.877 306 V HN 0.660 nan 8.190 nan 0.000 0.489 307 G N 3.959 112.701 108.800 -0.097 0.000 2.205 307 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 307 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 307 G C 0.413 175.083 174.900 -0.383 0.000 0.980 307 G CA 0.440 45.396 45.100 -0.239 0.000 0.632 307 G HN 0.891 nan 8.290 nan 0.000 0.533 308 H N -0.163 118.874 119.070 -0.056 0.000 2.510 308 H HA 0.302 4.858 4.556 -0.000 0.000 0.266 308 H C 1.456 176.771 175.328 -0.022 0.000 1.146 308 H CA 0.254 56.280 56.048 -0.036 0.000 0.993 308 H CB 0.572 30.314 29.762 -0.034 0.000 1.727 308 H HN 0.449 nan 8.280 nan 0.000 0.590 309 E N 1.317 121.549 120.200 0.053 0.000 2.267 309 E HA -0.142 4.207 4.350 -0.000 0.000 0.197 309 E C 1.702 178.323 176.600 0.034 0.000 0.998 309 E CA 1.430 57.854 56.400 0.039 0.000 0.830 309 E CB 0.275 29.982 29.700 0.013 0.000 0.751 309 E HN 0.702 nan 8.360 nan 0.000 0.491 310 E N 0.030 120.248 120.200 0.030 0.000 2.989 310 E HA 0.497 4.847 4.350 -0.000 0.000 0.207 310 E C 0.267 176.886 176.600 0.032 0.000 0.989 310 E CA 0.551 56.965 56.400 0.024 0.000 1.186 310 E CB -0.222 29.483 29.700 0.010 0.000 1.141 310 E HN 0.253 nan 8.360 nan 0.000 0.454 311 E N 0.346 120.578 120.200 0.053 0.000 3.423 311 E HA 0.256 4.605 4.350 -0.000 0.000 0.289 311 E C -0.384 176.256 176.600 0.066 0.000 1.111 311 E CA -0.291 56.144 56.400 0.058 0.000 1.182 311 E CB -1.088 28.655 29.700 0.071 0.000 1.283 311 E HN 0.459 nan 8.360 nan 0.000 0.392 312 E N 0.050 120.280 120.200 0.050 0.000 2.467 312 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 312 E C 0.251 176.862 176.600 0.019 0.000 1.020 312 E CA -0.376 56.047 56.400 0.039 0.000 0.945 312 E CB 0.736 30.459 29.700 0.038 0.000 0.942 312 E HN 0.500 nan 8.360 nan 0.000 0.449 313 L N 2.876 124.099 121.223 0.000 0.000 2.477 313 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 313 L C -0.126 176.760 176.870 0.027 0.000 1.157 313 L CA 1.007 55.843 54.840 -0.006 0.000 0.889 313 L CB -0.334 41.709 42.059 -0.025 0.000 1.158 313 L HN 0.478 nan 8.230 nan 0.000 0.473 314 K N 5.121 125.545 120.400 0.040 0.000 2.443 314 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 314 K C -2.771 173.881 176.600 0.087 0.000 0.972 314 K CA -1.646 54.672 56.287 0.052 0.000 0.833 314 K CB 0.308 32.830 32.500 0.037 0.000 1.317 314 K HN 0.510 nan 8.250 nan 0.000 0.441 315 P HA -0.010 nan 4.420 nan 0.000 0.262 315 P C -0.685 176.733 177.300 0.197 0.000 1.182 315 P CA 0.042 63.237 63.100 0.158 0.000 0.761 315 P CB -0.207 31.573 31.700 0.133 0.000 0.795 316 Y N 3.696 124.086 120.300 0.149 0.000 2.712 316 Y HA 0.089 4.639 4.550 -0.000 0.000 0.333 316 Y C 0.581 176.569 175.900 0.147 0.000 1.225 316 Y CA 0.691 58.864 58.100 0.121 0.000 1.499 316 Y CB 0.201 38.745 38.460 0.139 0.000 1.288 316 Y HN 0.362 nan 8.280 nan 0.000 0.575 317 T N 3.365 117.635 114.554 -0.473 0.000 2.823 317 T HA 0.408 4.757 4.350 -0.000 0.000 0.279 317 T C -0.704 173.672 174.700 -0.541 0.000 0.998 317 T CA -1.160 60.764 62.100 -0.294 0.000 0.994 317 T CB 1.248 70.016 68.868 -0.167 0.000 0.960 317 T HN 0.667 nan 8.240 nan 0.000 0.448 318 E N 3.485 123.606 120.200 -0.133 0.000 2.413 318 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 318 E C -1.776 174.758 176.600 -0.111 0.000 1.015 318 E CA -1.175 55.198 56.400 -0.045 0.000 0.916 318 E CB 0.243 30.052 29.700 0.182 0.000 0.947 318 E HN 0.541 nan 8.360 nan 0.000 0.440 319 P HA 0.050 nan 4.420 nan 0.000 0.276 319 P C -0.607 176.656 177.300 -0.062 0.000 1.244 319 P CA -0.438 62.608 63.100 -0.090 0.000 0.801 319 P CB 0.663 32.324 31.700 -0.065 0.000 1.006 320 D N 2.353 122.707 120.400 -0.077 0.000 2.571 320 D HA 0.013 4.653 4.640 -0.000 0.000 0.231 320 D C -1.400 174.807 176.300 -0.155 0.000 1.133 320 D CA 0.146 54.084 54.000 -0.103 0.000 0.862 320 D CB -0.089 40.653 40.800 -0.097 0.000 1.179 320 D HN 0.375 nan 8.370 nan 0.000 0.474 321 P HA 0.060 nan 4.420 nan 0.000 0.269 321 P C -0.476 176.530 177.300 -0.491 0.000 1.215 321 P CA -0.163 62.638 63.100 -0.498 0.000 0.780 321 P CB 0.853 31.907 31.700 -1.077 0.000 0.898 322 D N 1.393 121.585 120.400 -0.346 0.000 2.438 322 D HA 0.232 4.872 4.640 -0.000 0.000 0.257 322 D C -0.295 176.070 176.300 0.108 0.000 1.148 322 D CA -0.548 53.382 54.000 -0.116 0.000 0.902 322 D CB -0.361 40.456 40.800 0.028 0.000 1.062 322 D HN 0.237 nan 8.370 nan 0.000 0.518 323 F N 1.178 121.146 119.950 0.029 0.000 2.695 323 F HA 0.235 4.762 4.527 -0.000 0.000 0.303 323 F C 1.286 177.038 175.800 -0.080 0.000 1.091 323 F CA -0.383 57.545 58.000 -0.120 0.000 1.300 323 F CB 0.626 39.517 39.000 -0.182 0.000 1.071 323 F HN 0.107 nan 8.300 nan 0.000 0.578 324 N N 0.782 119.613 118.700 0.219 0.000 2.480 324 N HA 0.009 4.749 4.740 -0.000 0.000 0.281 324 N C -0.896 174.723 175.510 0.182 0.000 1.381 324 N CA 0.051 53.198 53.050 0.162 0.000 0.903 324 N CB 0.253 38.798 38.487 0.096 0.000 1.274 324 N HN 0.099 nan 8.380 nan 0.000 0.505 325 D N 1.120 121.696 120.400 0.293 0.000 2.346 325 D HA -0.017 4.623 4.640 -0.000 0.000 0.260 325 D C 1.582 177.964 176.300 0.137 0.000 1.252 325 D CA 0.245 54.345 54.000 0.167 0.000 0.895 325 D CB 1.071 41.926 40.800 0.093 0.000 1.097 325 D HN 0.117 nan 8.370 nan 0.000 0.489 326 T N 2.717 117.320 114.554 0.083 0.000 2.867 326 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 326 T C 1.485 176.211 174.700 0.043 0.000 1.057 326 T CA 1.414 63.553 62.100 0.065 0.000 1.136 326 T CB -0.056 68.840 68.868 0.047 0.000 0.874 326 T HN 0.399 nan 8.240 nan 0.000 0.466 327 K N 0.412 120.823 120.400 0.018 0.000 2.009 327 K HA -0.027 4.293 4.320 -0.000 0.000 0.210 327 K C 2.804 179.396 176.600 -0.013 0.000 1.049 327 K CA 1.494 57.779 56.287 -0.004 0.000 0.929 327 K CB -0.210 32.276 32.500 -0.023 0.000 0.714 327 K HN 0.282 nan 8.250 nan 0.000 0.440 328 R N 0.617 121.086 120.500 -0.051 0.000 2.081 328 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 328 R C 2.394 178.698 176.300 0.006 0.000 1.131 328 R CA 1.264 57.292 56.100 -0.119 0.000 0.960 328 R CB -0.379 29.672 30.300 -0.416 0.000 0.856 328 R HN 0.192 nan 8.270 nan 0.000 0.436 329 I N 1.019 121.656 120.570 0.112 0.000 2.179 329 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 329 I C 1.585 177.754 176.117 0.087 0.000 1.088 329 I CA 1.316 62.699 61.300 0.138 0.000 1.357 329 I CB -0.263 37.820 38.000 0.138 0.000 1.051 329 I HN 0.098 nan 8.210 nan 0.000 0.409 330 D N 0.899 121.336 120.400 0.063 0.000 2.123 330 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 330 D C 2.245 178.577 176.300 0.053 0.000 0.992 330 D CA 1.425 55.456 54.000 0.051 0.000 0.833 330 D CB -0.263 40.558 40.800 0.035 0.000 0.954 330 D HN 0.356 nan 8.370 nan 0.000 0.455 331 I N 0.256 120.850 120.570 0.041 0.000 2.286 331 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 331 I C 2.483 178.654 176.117 0.090 0.000 1.115 331 I CA 0.755 62.081 61.300 0.043 0.000 1.392 331 I CB -0.189 37.821 38.000 0.016 0.000 1.065 331 I HN -0.028 nan 8.210 nan 0.000 0.418 332 M N 0.006 119.668 119.600 0.104 0.000 2.067 332 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 332 M C 2.443 178.925 176.300 0.303 0.000 1.069 332 M CA 1.646 57.066 55.300 0.201 0.000 1.117 332 M CB -0.326 32.301 32.600 0.044 0.000 1.334 332 M HN 0.064 nan 8.290 nan 0.000 0.407 333 V N 0.229 120.255 119.914 0.188 0.000 2.324 333 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 333 V C 2.259 178.412 176.094 0.098 0.000 1.060 333 V CA 2.413 64.800 62.300 0.145 0.000 1.042 333 V CB -1.418 30.461 31.823 0.092 0.000 0.650 333 V HN 0.550 nan 8.190 nan 0.000 0.450 334 T N -0.649 113.953 114.554 0.080 0.000 2.803 334 T HA -0.240 4.109 4.350 -0.000 0.000 0.269 334 T C 1.772 176.495 174.700 0.037 0.000 1.052 334 T CA 1.755 63.882 62.100 0.046 0.000 1.136 334 T CB -0.317 68.571 68.868 0.034 0.000 0.864 334 T HN 0.338 nan 8.240 nan 0.000 0.467 335 M N -0.010 119.637 119.600 0.077 0.000 2.476 335 M HA 0.127 4.606 4.480 -0.000 0.000 0.262 335 M C 1.816 178.053 176.300 -0.105 0.000 1.079 335 M CA 1.059 56.380 55.300 0.035 0.000 1.104 335 M CB 0.226 32.933 32.600 0.178 0.000 1.409 335 M HN 0.544 nan 8.290 nan 0.000 0.467 336 G N -0.968 107.785 108.800 -0.078 0.000 2.227 336 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.168 336 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.168 336 G C -0.018 174.776 174.900 -0.177 0.000 1.006 336 G CA -0.768 44.233 45.100 -0.166 0.000 0.684 336 G HN 0.306 nan 8.290 nan 0.000 0.489 337 F N 1.636 121.589 119.950 0.005 0.000 2.403 337 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 337 F C 1.011 176.815 175.800 0.007 0.000 1.176 337 F CA 0.253 58.258 58.000 0.008 0.000 1.206 337 F CB 1.095 40.106 39.000 0.019 0.000 1.235 337 F HN 0.245 nan 8.300 nan 0.000 0.565 338 A N 1.752 124.700 122.820 0.212 0.000 2.312 338 A HA 0.428 4.747 4.320 -0.000 0.000 0.326 338 A C 1.156 178.795 177.584 0.091 0.000 1.172 338 A CA -0.734 51.370 52.037 0.113 0.000 0.821 338 A CB 0.949 19.991 19.000 0.069 0.000 1.166 338 A HN 0.948 nan 8.150 nan 0.000 0.493 339 R N 0.344 120.882 120.500 0.063 0.000 2.159 339 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 339 R C 1.086 177.395 176.300 0.014 0.000 1.131 339 R CA 2.522 58.645 56.100 0.040 0.000 0.982 339 R CB -0.144 30.178 30.300 0.037 0.000 0.868 339 R HN 0.947 nan 8.270 nan 0.000 0.453 340 D N -0.349 120.060 120.400 0.015 0.000 2.120 340 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 340 D C 1.553 177.843 176.300 -0.017 0.000 0.972 340 D CA 1.321 55.319 54.000 -0.004 0.000 0.837 340 D CB -0.601 40.200 40.800 0.001 0.000 0.989 340 D HN 0.566 nan 8.370 nan 0.000 0.469 341 E N 1.022 121.225 120.200 0.005 0.000 2.209 341 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 341 E C 2.109 178.672 176.600 -0.061 0.000 0.993 341 E CA 0.881 57.278 56.400 -0.004 0.000 0.819 341 E CB -0.569 29.160 29.700 0.047 0.000 0.745 341 E HN 0.378 nan 8.360 nan 0.000 0.477 342 I N 1.633 122.159 120.570 -0.074 0.000 2.202 342 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 342 I C 2.616 178.580 176.117 -0.255 0.000 1.091 342 I CA 1.171 62.369 61.300 -0.170 0.000 1.368 342 I CB -0.478 37.440 38.000 -0.137 0.000 1.058 342 I HN 0.229 nan 8.210 nan 0.000 0.410 343 N N 0.600 119.189 118.700 -0.185 0.000 2.104 343 N HA -0.231 4.508 4.740 -0.000 0.000 0.190 343 N C 1.441 176.808 175.510 -0.237 0.000 1.024 343 N CA 1.861 54.785 53.050 -0.209 0.000 0.853 343 N CB -0.045 38.381 38.487 -0.103 0.000 1.008 343 N HN 0.304 nan 8.380 nan 0.000 0.424 344 D N 0.237 120.540 120.400 -0.162 0.000 2.092 344 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 344 D C 1.908 178.095 176.300 -0.187 0.000 0.994 344 D CA 1.468 55.384 54.000 -0.140 0.000 0.828 344 D CB -0.121 40.630 40.800 -0.082 0.000 0.963 344 D HN 0.307 nan 8.370 nan 0.000 0.450 345 A N -0.216 122.482 122.820 -0.203 0.000 1.940 345 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 345 A C 2.167 179.541 177.584 -0.350 0.000 1.176 345 A CA 1.175 53.082 52.037 -0.217 0.000 0.631 345 A CB -0.673 18.210 19.000 -0.195 0.000 0.814 345 A HN 0.249 nan 8.150 nan 0.000 0.446 346 L N -0.057 120.845 121.223 -0.536 0.000 2.084 346 L HA -0.047 4.293 4.340 -0.000 0.000 0.202 346 L C 2.600 178.908 176.870 -0.938 0.000 1.074 346 L CA 1.222 55.504 54.840 -0.930 0.000 0.757 346 L CB -0.611 40.563 42.059 -1.476 0.000 0.918 346 L HN 0.592 nan 8.230 nan 0.000 0.444 347 I N -1.891 118.292 120.570 -0.646 0.000 2.361 347 I HA -0.179 3.990 4.170 -0.000 0.000 0.251 347 I C 1.281 177.320 176.117 -0.129 0.000 1.133 347 I CA 1.649 62.800 61.300 -0.247 0.000 1.413 347 I CB -0.708 37.268 38.000 -0.039 0.000 1.073 347 I HN 0.326 nan 8.210 nan 0.000 0.424 348 N N 1.561 120.166 118.700 -0.158 0.000 2.449 348 N HA -0.041 4.698 4.740 -0.000 0.000 0.191 348 N C -0.050 175.423 175.510 -0.062 0.000 1.161 348 N CA 0.173 53.175 53.050 -0.079 0.000 0.863 348 N CB -0.131 38.317 38.487 -0.063 0.000 0.980 348 N HN 0.405 nan 8.380 nan 0.000 0.458 349 Q N 0.136 119.860 119.800 -0.127 0.000 2.406 349 Q HA -0.212 4.127 4.340 -0.000 0.000 0.339 349 Q C 0.285 176.273 176.000 -0.020 0.000 1.337 349 Q CA 0.613 56.353 55.803 -0.105 0.000 0.985 349 Q CB -1.520 27.262 28.738 0.074 0.000 1.216 349 Q HN 0.483 nan 8.270 nan 0.000 0.415 350 K N -0.702 119.647 120.400 -0.084 0.000 2.515 350 K HA -0.077 4.243 4.320 -0.000 0.000 0.196 350 K C 0.069 176.738 176.600 0.115 0.000 1.038 350 K CA 0.220 56.517 56.287 0.017 0.000 0.967 350 K CB -0.068 32.419 32.500 -0.022 0.000 0.780 350 K HN 0.346 nan 8.250 nan 0.000 0.483 351 Y N 1.678 121.984 120.300 0.010 0.000 3.027 351 Y HA -0.324 4.225 4.550 -0.000 0.000 0.216 351 Y C 0.374 176.310 175.900 0.059 0.000 1.149 351 Y CA 0.449 58.576 58.100 0.044 0.000 1.127 351 Y CB -2.209 36.281 38.460 0.050 0.000 1.244 351 Y HN 0.408 nan 8.280 nan 0.000 0.565 352 D N -0.699 119.757 120.400 0.093 0.000 2.539 352 D HA 0.146 4.786 4.640 -0.000 0.000 0.280 352 D C 1.337 177.711 176.300 0.124 0.000 1.208 352 D CA 0.028 54.096 54.000 0.113 0.000 1.088 352 D CB 0.019 40.869 40.800 0.083 0.000 1.149 352 D HN 0.449 nan 8.370 nan 0.000 0.596 353 E N -0.648 119.646 120.200 0.157 0.000 2.204 353 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 353 E C 1.613 178.307 176.600 0.157 0.000 0.989 353 E CA 0.718 57.243 56.400 0.210 0.000 0.824 353 E CB -0.224 29.620 29.700 0.241 0.000 0.756 353 E HN 0.206 nan 8.360 nan 0.000 0.477 354 V N 1.557 121.517 119.914 0.076 0.000 2.302 354 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 354 V C 2.568 178.538 176.094 -0.206 0.000 1.036 354 V CA 1.897 64.098 62.300 -0.166 0.000 1.020 354 V CB -0.471 31.304 31.823 -0.081 0.000 0.657 354 V HN 0.358 nan 8.190 nan 0.000 0.453 355 M N 0.724 120.242 119.600 -0.137 0.000 2.159 355 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 355 M C 2.042 178.306 176.300 -0.060 0.000 1.063 355 M CA 2.199 57.404 55.300 -0.159 0.000 1.110 355 M CB -0.309 32.141 32.600 -0.251 0.000 1.374 355 M HN 0.286 nan 8.290 nan 0.000 0.411 356 A N -0.194 122.619 122.820 -0.012 0.000 1.933 356 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 356 A C 2.102 179.649 177.584 -0.062 0.000 1.175 356 A CA 2.217 54.264 52.037 0.018 0.000 0.628 356 A CB -1.274 17.783 19.000 0.094 0.000 0.814 356 A HN 0.595 nan 8.150 nan 0.000 0.444 357 T N -1.780 112.756 114.554 -0.029 0.000 2.777 357 T HA -0.150 4.199 4.350 -0.000 0.000 0.266 357 T C 1.777 176.459 174.700 -0.030 0.000 1.040 357 T CA 1.609 63.720 62.100 0.017 0.000 1.141 357 T CB -0.412 68.430 68.868 -0.043 0.000 0.868 357 T HN 0.567 nan 8.240 nan 0.000 0.444 358 Y N 1.223 121.412 120.300 -0.185 0.000 2.224 358 Y HA -0.094 4.455 4.550 -0.000 0.000 0.289 358 Y C 1.967 177.819 175.900 -0.081 0.000 1.146 358 Y CA 1.040 59.059 58.100 -0.135 0.000 1.182 358 Y CB -0.321 38.048 38.460 -0.151 0.000 0.983 358 Y HN 0.175 nan 8.280 nan 0.000 0.524 359 I N -0.569 120.054 120.570 0.087 0.000 2.163 359 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 359 I C 2.221 178.244 176.117 -0.158 0.000 1.081 359 I CA 1.240 62.549 61.300 0.016 0.000 1.353 359 I CB -0.417 37.639 38.000 0.092 0.000 1.054 359 I HN 0.194 nan 8.210 nan 0.000 0.407 360 L N 0.122 121.207 121.223 -0.231 0.000 2.083 360 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 360 L C 2.426 179.195 176.870 -0.168 0.000 1.083 360 L CA 1.143 55.800 54.840 -0.304 0.000 0.752 360 L CB -0.429 41.438 42.059 -0.320 0.000 0.899 360 L HN 0.277 nan 8.230 nan 0.000 0.433 361 L N -0.463 120.673 121.223 -0.145 0.000 2.353 361 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 361 L C 2.137 178.907 176.870 -0.166 0.000 1.133 361 L CA 1.000 55.754 54.840 -0.144 0.000 0.798 361 L CB -0.666 41.290 42.059 -0.172 0.000 0.922 361 L HN 0.307 nan 8.230 nan 0.000 0.445 362 G N -0.629 108.060 108.800 -0.186 0.000 3.088 362 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 362 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 362 G C 0.596 175.443 174.900 -0.089 0.000 1.159 362 G CA -0.369 44.640 45.100 -0.151 0.000 0.760 362 G HN 0.200 nan 8.290 nan 0.000 0.550 363 R N -0.561 119.884 120.500 -0.092 0.000 2.787 363 R HA 0.814 5.154 4.340 -0.000 0.000 0.271 363 R C 0.020 176.294 176.300 -0.043 0.000 0.993 363 R CA -0.011 56.054 56.100 -0.058 0.000 0.993 363 R CB 1.587 31.840 30.300 -0.078 0.000 1.155 363 R HN 0.204 nan 8.270 nan 0.000 0.486 364 K N 0.000 120.389 120.400 -0.018 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 364 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543