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 2zjq_1_A DATA FIRST_RESID 33 DATA SEQUENCE LTEALPKTGG RNNRGRITSR FIGGGHKRLY RIIDFKRRDK SGVNAKVAAI DATA SEQUENCE EYDPNRSARI ALLHYADGEK RYILAPEGLT VGATVNAGPE AEPKLGNALP DATA SEQUENCE LRFVPVGAVV HALELVPGKG AQLARSAGTS VQVQGKESDY VIVRLPSGEL DATA SEQUENCE RRVHSECYAT IGAVGNAEHK NIVLGKAGRS RWLGRKPHQR GSAMNPVDHP DATA SEQUENCE HGGGEGRTGA GRVPVTPWGK PTKGLKTRRK RKTSDRFIVT 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.938 176.870 0.113 0.000 1.165 33 L CA 0.000 54.904 54.840 0.107 0.000 0.813 33 L CB 0.000 42.097 42.059 0.063 0.000 0.961 34 T N 1.876 116.544 114.554 0.191 0.000 2.885 34 T HA 0.523 4.873 4.350 0.000 0.000 0.322 34 T C -0.918 173.896 174.700 0.190 0.000 1.387 34 T CA 0.299 62.490 62.100 0.151 0.000 1.041 34 T CB 1.542 70.468 68.868 0.095 0.000 1.287 34 T HN 0.878 nan 8.240 nan 0.000 0.491 35 E N 0.697 120.963 120.200 0.109 0.000 2.332 35 E HA -0.043 4.307 4.350 0.000 0.000 0.162 35 E C -0.731 175.913 176.600 0.075 0.000 1.637 35 E CA 1.153 57.610 56.400 0.095 0.000 0.654 35 E CB -1.358 28.407 29.700 0.108 0.000 1.072 35 E HN 0.983 nan 8.360 nan 0.000 0.336 36 A N 2.673 125.507 122.820 0.023 0.000 2.437 36 A HA 0.843 5.163 4.320 0.000 0.000 0.292 36 A C -0.718 176.869 177.584 0.006 0.000 1.173 36 A CA -0.752 51.264 52.037 -0.035 0.000 0.785 36 A CB 1.284 20.230 19.000 -0.090 0.000 1.351 36 A HN 0.276 nan 8.150 nan 0.000 0.431 37 L N 1.964 123.203 121.223 0.027 0.000 2.282 37 L HA 0.416 4.756 4.340 0.000 0.000 0.288 37 L C -2.106 174.822 176.870 0.096 0.000 1.033 37 L CA -2.033 52.855 54.840 0.080 0.000 0.807 37 L CB 2.149 44.295 42.059 0.145 0.000 1.209 37 L HN 0.501 nan 8.230 nan 0.000 0.423 38 P HA 0.076 nan 4.420 nan 0.000 0.271 38 P C -0.875 176.463 177.300 0.064 0.000 1.233 38 P CA -0.439 62.697 63.100 0.059 0.000 0.764 38 P CB 1.422 33.145 31.700 0.037 0.000 0.825 39 K N 2.721 123.167 120.400 0.078 0.000 2.117 39 K HA 0.482 4.802 4.320 0.000 0.000 0.240 39 K C -0.333 176.282 176.600 0.025 0.000 1.031 39 K CA -0.229 56.087 56.287 0.048 0.000 0.909 39 K CB 0.321 32.865 32.500 0.073 0.000 1.097 39 K HN 0.457 nan 8.250 nan 0.000 0.492 40 T N -0.149 114.408 114.554 0.004 0.000 2.916 40 T HA 0.657 5.007 4.350 0.000 0.000 0.305 40 T C -0.286 174.418 174.700 0.006 0.000 1.119 40 T CA -0.442 61.662 62.100 0.006 0.000 1.008 40 T CB 0.946 69.812 68.868 -0.002 0.000 1.129 40 T HN 0.642 nan 8.240 nan 0.000 0.480 41 G N 0.243 109.052 108.800 0.014 0.000 2.580 41 G HA2 0.633 4.593 3.960 0.000 0.000 0.278 41 G HA3 0.633 4.593 3.960 0.000 0.000 0.278 41 G C 0.296 175.202 174.900 0.010 0.000 1.212 41 G CA -0.274 44.837 45.100 0.019 0.000 0.939 41 G HN 1.497 nan 8.290 nan 0.000 0.513 42 G N -0.152 108.655 108.800 0.013 0.000 2.163 42 G HA2 0.360 4.320 3.960 0.000 0.000 0.191 42 G HA3 0.360 4.320 3.960 0.000 0.000 0.191 42 G C -0.238 174.666 174.900 0.006 0.000 1.517 42 G CA -0.672 44.432 45.100 0.007 0.000 1.024 42 G HN 0.930 nan 8.290 nan 0.000 0.664 43 R N 1.549 122.053 120.500 0.008 0.000 3.130 43 R HA 0.275 4.615 4.340 0.000 0.000 0.348 43 R C -0.157 176.138 176.300 -0.008 0.000 1.241 43 R CA -0.499 55.604 56.100 0.005 0.000 1.141 43 R CB -0.845 29.465 30.300 0.015 0.000 1.453 43 R HN 0.864 nan 8.270 nan 0.000 0.590 44 N N -0.042 118.653 118.700 -0.009 0.000 3.049 44 N HA 0.055 4.795 4.740 0.000 0.000 0.244 44 N C -1.185 174.318 175.510 -0.012 0.000 1.203 44 N CA -0.835 52.207 53.050 -0.013 0.000 0.945 44 N CB 0.869 39.348 38.487 -0.013 0.000 1.616 44 N HN 0.150 nan 8.380 nan 0.000 0.505 45 N N 0.988 119.681 118.700 -0.013 0.000 2.460 45 N HA 0.109 4.849 4.740 0.000 0.000 0.296 45 N C 0.844 176.348 175.510 -0.009 0.000 1.319 45 N CA -0.487 52.556 53.050 -0.011 0.000 0.945 45 N CB 0.769 39.249 38.487 -0.012 0.000 1.096 45 N HN 0.542 nan 8.380 nan 0.000 0.538 46 R N 0.240 120.735 120.500 -0.008 0.000 2.113 46 R HA -0.090 4.250 4.340 0.000 0.000 0.231 46 R C 1.587 177.883 176.300 -0.006 0.000 1.129 46 R CA 2.091 58.187 56.100 -0.007 0.000 0.915 46 R CB -1.528 28.768 30.300 -0.006 0.000 0.837 46 R HN 0.718 nan 8.270 nan 0.000 0.430 47 G N 1.813 110.609 108.800 -0.007 0.000 2.751 47 G HA2 -0.091 3.869 3.960 0.000 0.000 0.142 47 G HA3 -0.091 3.869 3.960 0.000 0.000 0.142 47 G C 0.216 175.111 174.900 -0.008 0.000 1.783 47 G CA 0.415 45.511 45.100 -0.006 0.000 1.018 47 G HN 0.527 nan 8.290 nan 0.000 0.474 48 R N -0.335 120.159 120.500 -0.010 0.000 2.541 48 R HA 0.413 4.753 4.340 0.000 0.000 0.254 48 R C 0.668 176.957 176.300 -0.017 0.000 1.130 48 R CA -0.827 55.266 56.100 -0.012 0.000 1.152 48 R CB 0.248 30.540 30.300 -0.012 0.000 1.222 48 R HN 0.447 nan 8.270 nan 0.000 0.579 49 I N 0.127 120.684 120.570 -0.022 0.000 3.141 49 I HA -0.211 3.959 4.170 0.000 0.000 0.295 49 I C -0.183 175.911 176.117 -0.039 0.000 1.252 49 I CA 1.188 62.469 61.300 -0.031 0.000 1.406 49 I CB 0.694 38.669 38.000 -0.043 0.000 1.333 49 I HN 0.856 nan 8.210 nan 0.000 0.594 50 T N 3.499 118.026 114.554 -0.045 0.000 3.409 50 T HA 0.018 4.368 4.350 0.000 0.000 0.242 50 T C 0.129 174.788 174.700 -0.067 0.000 1.000 50 T CA 0.275 62.347 62.100 -0.047 0.000 1.180 50 T CB 0.131 68.979 68.868 -0.032 0.000 1.210 50 T HN 0.634 nan 8.240 nan 0.000 0.373 51 S N 3.232 118.896 115.700 -0.060 0.000 2.400 51 S HA 0.327 4.797 4.470 0.000 0.000 0.295 51 S C 0.250 174.778 174.600 -0.120 0.000 1.113 51 S CA -0.700 57.458 58.200 -0.070 0.000 1.064 51 S CB -0.150 63.032 63.200 -0.031 0.000 0.990 51 S HN 0.244 nan 8.310 nan 0.000 0.502 52 R N 2.830 123.185 120.500 -0.241 0.000 2.829 52 R HA 0.047 4.387 4.340 0.000 0.000 0.267 52 R C 0.653 176.715 176.300 -0.396 0.000 0.985 52 R CA 0.604 56.383 56.100 -0.535 0.000 1.128 52 R CB -0.158 29.536 30.300 -1.010 0.000 1.010 52 R HN 0.694 nan 8.270 nan 0.000 0.449 53 F N -1.056 118.906 119.950 0.021 0.000 2.640 53 F HA -0.377 4.150 4.527 -0.000 0.000 0.227 53 F C 1.058 176.873 175.800 0.026 0.000 1.481 53 F CA 0.741 58.755 58.000 0.024 0.000 1.964 53 F CB -1.841 37.180 39.000 0.035 0.000 0.564 53 F HN 0.620 nan 8.300 nan 0.000 0.224 54 I N 1.928 122.662 120.570 0.273 0.000 2.754 54 I HA 0.012 4.182 4.170 0.000 0.000 0.126 54 I C 0.855 177.037 176.117 0.108 0.000 0.885 54 I CA 1.263 62.654 61.300 0.151 0.000 2.786 54 I CB -0.649 37.418 38.000 0.112 0.000 0.576 54 I HN 0.884 nan 8.210 nan 0.000 0.352 55 G N 3.963 112.828 108.800 0.108 0.000 2.578 55 G HA2 0.382 4.342 3.960 0.000 0.000 0.184 55 G HA3 0.382 4.342 3.960 0.000 0.000 0.184 55 G C 0.878 175.826 174.900 0.081 0.000 1.289 55 G CA 0.307 45.457 45.100 0.083 0.000 0.847 55 G HN 0.925 nan 8.290 nan 0.000 0.880 56 G N 0.379 109.235 108.800 0.094 0.000 2.572 56 G HA2 0.476 4.436 3.960 0.000 0.000 0.144 56 G HA3 0.476 4.436 3.960 0.000 0.000 0.144 56 G C 0.823 175.789 174.900 0.110 0.000 1.747 56 G CA 1.033 46.196 45.100 0.104 0.000 1.007 56 G HN 1.582 nan 8.290 nan 0.000 0.452 57 G N -3.324 105.565 108.800 0.149 0.000 2.302 57 G HA2 0.245 4.205 3.960 0.000 0.000 0.276 57 G HA3 0.245 4.205 3.960 0.000 0.000 0.276 57 G C -0.027 174.993 174.900 0.200 0.000 1.316 57 G CA 0.737 45.928 45.100 0.152 0.000 0.988 57 G HN 1.036 nan 8.290 nan 0.000 0.479 58 H N -0.968 118.132 119.070 0.051 0.000 2.102 58 H HA 0.250 4.806 4.556 0.000 0.000 0.135 58 H C 1.535 176.866 175.328 0.006 0.000 1.141 58 H CA 1.412 57.467 56.048 0.012 0.000 1.136 58 H CB 0.875 30.630 29.762 -0.013 0.000 0.745 58 H HN 0.612 nan 8.280 nan 0.000 0.269 59 K N 0.562 121.037 120.400 0.125 0.000 1.680 59 K HA 0.027 4.347 4.320 0.000 0.000 0.100 59 K C -0.669 175.992 176.600 0.101 0.000 2.278 59 K CA 0.769 57.091 56.287 0.058 0.000 1.089 59 K CB -0.344 32.155 32.500 -0.001 0.000 2.511 59 K HN 0.330 nan 8.250 nan 0.000 0.393 60 R N 2.388 122.981 120.500 0.154 0.000 2.771 60 R HA -0.173 4.167 4.340 0.000 0.000 0.234 60 R C -0.575 175.777 176.300 0.086 0.000 0.896 60 R CA 1.111 57.277 56.100 0.109 0.000 0.973 60 R CB -0.649 29.712 30.300 0.101 0.000 0.913 60 R HN 0.190 nan 8.270 nan 0.000 0.395 61 L N 1.467 122.732 121.223 0.071 0.000 2.331 61 L HA 0.479 4.819 4.340 0.000 0.000 0.268 61 L C -0.306 176.630 176.870 0.110 0.000 1.015 61 L CA -1.372 53.511 54.840 0.073 0.000 0.807 61 L CB 0.829 42.910 42.059 0.035 0.000 1.293 61 L HN 0.533 nan 8.230 nan 0.000 0.451 62 Y N 1.114 121.388 120.300 -0.043 0.000 2.342 62 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 62 Y C -0.549 175.283 175.900 -0.112 0.000 1.067 62 Y CA -0.920 57.141 58.100 -0.066 0.000 1.128 62 Y CB 1.063 39.494 38.460 -0.048 0.000 1.200 62 Y HN 0.370 nan 8.280 nan 0.000 0.464 63 R N 6.963 126.920 120.500 -0.905 0.000 2.360 63 R HA 0.444 4.784 4.340 0.000 0.000 0.318 63 R C -0.907 174.761 176.300 -1.052 0.000 0.950 63 R CA -0.761 54.844 56.100 -0.825 0.000 0.837 63 R CB 1.359 31.181 30.300 -0.796 0.000 1.165 63 R HN 0.694 nan 8.270 nan 0.000 0.458 64 I N 4.680 124.860 120.570 -0.651 0.000 2.683 64 I HA -0.009 4.161 4.170 0.000 0.000 0.286 64 I C 0.195 176.078 176.117 -0.390 0.000 1.175 64 I CA 0.714 61.753 61.300 -0.435 0.000 1.429 64 I CB 0.374 38.283 38.000 -0.150 0.000 1.371 64 I HN 0.459 nan 8.210 nan 0.000 0.569 65 I N 5.598 125.873 120.570 -0.491 0.000 2.439 65 I HA 0.134 4.304 4.170 0.000 0.000 0.283 65 I C -0.290 175.360 176.117 -0.778 0.000 1.023 65 I CA -0.745 60.225 61.300 -0.550 0.000 1.100 65 I CB 1.642 39.303 38.000 -0.565 0.000 1.238 65 I HN 0.492 nan 8.210 nan 0.000 0.445 66 D N 5.411 125.635 120.400 -0.294 0.000 2.502 66 D HA -0.013 4.627 4.640 0.000 0.000 0.249 66 D C 0.181 176.511 176.300 0.051 0.000 1.188 66 D CA 1.233 55.168 54.000 -0.108 0.000 0.890 66 D CB 0.380 41.214 40.800 0.057 0.000 1.140 66 D HN 0.417 nan 8.370 nan 0.000 0.505 67 F N 2.045 122.025 119.950 0.050 0.000 2.711 67 F HA 0.069 4.596 4.527 -0.000 0.000 0.296 67 F C 2.227 178.046 175.800 0.031 0.000 1.096 67 F CA -0.554 57.469 58.000 0.038 0.000 1.280 67 F CB 0.288 39.310 39.000 0.036 0.000 1.060 67 F HN 0.347 nan 8.300 nan 0.000 0.608 68 K N 1.200 121.727 120.400 0.213 0.000 2.356 68 K HA 0.023 4.343 4.320 0.000 0.000 0.195 68 K C 0.555 177.219 176.600 0.107 0.000 1.037 68 K CA 0.189 56.542 56.287 0.111 0.000 1.014 68 K CB -0.433 32.097 32.500 0.051 0.000 0.815 68 K HN 0.068 nan 8.250 nan 0.000 0.507 69 R N 1.529 122.107 120.500 0.130 0.000 2.879 69 R HA -0.210 4.130 4.340 0.000 0.000 0.241 69 R C 0.044 176.445 176.300 0.169 0.000 0.845 69 R CA 0.523 56.711 56.100 0.147 0.000 0.599 69 R CB -0.568 29.843 30.300 0.184 0.000 1.213 69 R HN 0.439 nan 8.270 nan 0.000 0.510 70 R N -0.494 120.048 120.500 0.070 0.000 2.428 70 R HA -0.019 4.321 4.340 0.000 0.000 0.193 70 R C 1.153 177.451 176.300 -0.004 0.000 0.852 70 R CA 0.335 56.468 56.100 0.055 0.000 1.055 70 R CB -0.023 30.220 30.300 -0.095 0.000 1.343 70 R HN 0.401 nan 8.270 nan 0.000 0.655 71 D N 1.242 121.615 120.400 -0.046 0.000 2.411 71 D HA -0.158 4.482 4.640 0.000 0.000 0.226 71 D C 0.933 177.146 176.300 -0.145 0.000 0.988 71 D CA 1.033 54.986 54.000 -0.080 0.000 0.938 71 D CB 0.123 40.876 40.800 -0.077 0.000 0.883 71 D HN 0.059 nan 8.370 nan 0.000 0.525 72 K N -0.206 120.088 120.400 -0.178 0.000 2.491 72 K HA 0.077 4.397 4.320 0.000 0.000 0.211 72 K C 0.363 176.865 176.600 -0.164 0.000 1.210 72 K CA 0.084 56.159 56.287 -0.354 0.000 1.003 72 K CB 0.548 32.510 32.500 -0.898 0.000 1.009 72 K HN 0.214 nan 8.250 nan 0.000 0.577 73 S N 0.615 116.302 115.700 -0.022 0.000 2.626 73 S HA 0.250 4.720 4.470 0.000 0.000 0.303 73 S C 1.164 175.776 174.600 0.020 0.000 1.256 73 S CA 0.840 59.071 58.200 0.051 0.000 1.069 73 S CB 0.358 63.664 63.200 0.176 0.000 0.807 73 S HN 0.517 nan 8.310 nan 0.000 0.500 74 G N 1.325 110.138 108.800 0.022 0.000 2.192 74 G HA2 -0.133 3.827 3.960 0.000 0.000 0.193 74 G HA3 -0.133 3.827 3.960 0.000 0.000 0.193 74 G C -0.151 174.763 174.900 0.023 0.000 0.999 74 G CA -0.215 44.895 45.100 0.017 0.000 0.659 74 G HN 1.216 nan 8.290 nan 0.000 0.503 75 V N 1.108 121.050 119.914 0.047 0.000 2.769 75 V HA 0.631 4.751 4.120 0.000 0.000 0.312 75 V C -0.071 176.102 176.094 0.131 0.000 1.061 75 V CA -1.354 60.993 62.300 0.077 0.000 0.931 75 V CB 1.882 33.751 31.823 0.076 0.000 1.010 75 V HN 0.241 nan 8.190 nan 0.000 0.433 76 N N 1.283 120.028 118.700 0.075 0.000 2.476 76 N HA 0.828 5.568 4.740 0.000 0.000 0.275 76 N C -0.423 175.070 175.510 -0.028 0.000 1.190 76 N CA -0.072 52.996 53.050 0.030 0.000 0.977 76 N CB 1.945 40.436 38.487 0.006 0.000 1.200 76 N HN 0.988 nan 8.380 nan 0.000 0.515 77 A N 0.586 123.340 122.820 -0.110 0.000 2.594 77 A HA 0.574 4.894 4.320 0.000 0.000 0.295 77 A C -1.092 176.410 177.584 -0.137 0.000 1.071 77 A CA -0.726 51.175 52.037 -0.226 0.000 0.685 77 A CB 1.544 20.215 19.000 -0.548 0.000 1.285 77 A HN 0.548 nan 8.150 nan 0.000 0.405 78 K N 0.465 120.806 120.400 -0.099 0.000 2.267 78 K HA 0.575 4.895 4.320 0.000 0.000 0.246 78 K C -0.935 175.629 176.600 -0.059 0.000 0.954 78 K CA -0.923 55.332 56.287 -0.054 0.000 0.824 78 K CB 2.472 34.962 32.500 -0.015 0.000 1.167 78 K HN 0.330 nan 8.250 nan 0.000 0.431 79 V N 3.400 123.286 119.914 -0.045 0.000 2.359 79 V HA -0.053 4.067 4.120 0.000 0.000 0.248 79 V C 1.286 177.359 176.094 -0.035 0.000 1.091 79 V CA 0.474 62.749 62.300 -0.042 0.000 1.103 79 V CB -0.316 31.493 31.823 -0.024 0.000 1.176 79 V HN 0.997 nan 8.190 nan 0.000 0.488 80 A N 4.405 127.197 122.820 -0.047 0.000 1.883 80 A HA 0.299 4.619 4.320 0.000 0.000 0.217 80 A C 1.186 178.747 177.584 -0.039 0.000 1.186 80 A CA 1.810 53.819 52.037 -0.047 0.000 0.624 80 A CB -0.035 18.921 19.000 -0.073 0.000 0.822 80 A HN 1.392 nan 8.150 nan 0.000 0.444 81 A N -2.788 120.010 122.820 -0.037 0.000 2.361 81 A HA 0.570 4.890 4.320 0.000 0.000 0.297 81 A C -1.466 176.120 177.584 0.005 0.000 1.036 81 A CA -0.404 51.625 52.037 -0.013 0.000 0.589 81 A CB -0.082 18.913 19.000 -0.009 0.000 1.418 81 A HN 0.386 nan 8.150 nan 0.000 0.539 82 I N 1.698 122.288 120.570 0.033 0.000 2.495 82 I HA 0.258 4.428 4.170 0.000 0.000 0.277 82 I C -0.409 175.766 176.117 0.096 0.000 1.045 82 I CA -0.118 61.220 61.300 0.063 0.000 1.135 82 I CB 1.434 39.471 38.000 0.062 0.000 1.241 82 I HN 0.648 nan 8.210 nan 0.000 0.469 83 E N 4.718 124.993 120.200 0.125 0.000 2.331 83 E HA 0.163 4.513 4.350 0.000 0.000 0.272 83 E C -1.129 175.564 176.600 0.154 0.000 1.036 83 E CA -0.580 55.911 56.400 0.152 0.000 0.864 83 E CB 1.681 31.502 29.700 0.200 0.000 1.035 83 E HN 0.375 nan 8.360 nan 0.000 0.408 84 Y N 2.916 123.242 120.300 0.043 0.000 2.350 84 Y HA 0.139 4.689 4.550 -0.000 0.000 0.340 84 Y C -0.563 175.346 175.900 0.015 0.000 1.006 84 Y CA 0.052 58.170 58.100 0.030 0.000 1.166 84 Y CB 0.637 39.109 38.460 0.021 0.000 1.168 84 Y HN 0.441 nan 8.280 nan 0.000 0.502 85 D N 7.813 127.985 120.400 -0.381 0.000 2.547 85 D HA 0.320 4.960 4.640 0.000 0.000 0.231 85 D C -2.697 173.431 176.300 -0.286 0.000 1.099 85 D CA -1.316 52.551 54.000 -0.220 0.000 0.901 85 D CB 2.506 43.208 40.800 -0.163 0.000 1.478 85 D HN 0.306 nan 8.370 nan 0.000 0.471 86 P HA 0.236 nan 4.420 nan 0.000 0.297 86 P C -0.010 177.293 177.300 0.005 0.000 1.307 86 P CA -0.244 62.843 63.100 -0.021 0.000 0.773 86 P CB 1.071 32.799 31.700 0.047 0.000 1.265 87 N N -2.118 116.614 118.700 0.053 0.000 2.828 87 N HA -0.185 4.555 4.740 0.000 0.000 0.248 87 N C 0.849 176.402 175.510 0.071 0.000 1.044 87 N CA 1.284 54.385 53.050 0.086 0.000 0.851 87 N CB -0.911 37.661 38.487 0.141 0.000 1.136 87 N HN 0.556 nan 8.380 nan 0.000 0.572 88 R N -0.481 120.032 120.500 0.022 0.000 3.372 88 R HA 0.125 4.465 4.340 0.000 0.000 0.150 88 R C 0.125 176.413 176.300 -0.020 0.000 0.739 88 R CA 0.985 57.085 56.100 -0.000 0.000 1.041 88 R CB 0.062 30.333 30.300 -0.047 0.000 1.530 88 R HN 0.089 nan 8.270 nan 0.000 0.534 89 S N -0.452 115.220 115.700 -0.047 0.000 3.884 89 S HA -0.090 4.380 4.470 0.000 0.000 0.374 89 S C -1.092 173.469 174.600 -0.065 0.000 0.971 89 S CA 0.421 58.632 58.200 0.018 0.000 1.152 89 S CB -1.424 61.793 63.200 0.027 0.000 0.877 89 S HN 0.706 nan 8.310 nan 0.000 0.491 90 A N 2.210 124.952 122.820 -0.130 0.000 2.534 90 A HA 0.600 4.920 4.320 0.000 0.000 0.300 90 A C -0.146 177.367 177.584 -0.119 0.000 1.054 90 A CA -0.502 51.483 52.037 -0.086 0.000 0.858 90 A CB 0.787 19.761 19.000 -0.045 0.000 1.333 90 A HN 0.636 nan 8.150 nan 0.000 0.391 91 R N 0.471 120.935 120.500 -0.060 0.000 2.802 91 R HA 0.279 4.619 4.340 0.000 0.000 0.264 91 R C -0.470 175.828 176.300 -0.004 0.000 0.996 91 R CA 0.836 56.921 56.100 -0.024 0.000 1.123 91 R CB 0.247 30.575 30.300 0.046 0.000 0.996 91 R HN 0.616 nan 8.270 nan 0.000 0.444 92 I N 0.912 121.498 120.570 0.026 0.000 2.499 92 I HA 0.370 4.540 4.170 0.000 0.000 0.288 92 I C -0.564 175.620 176.117 0.111 0.000 1.048 92 I CA -0.728 60.618 61.300 0.078 0.000 1.062 92 I CB 2.150 40.197 38.000 0.078 0.000 1.238 92 I HN 0.615 nan 8.210 nan 0.000 0.426 93 A N 6.252 129.131 122.820 0.099 0.000 2.330 93 A HA 0.724 5.044 4.320 0.000 0.000 0.327 93 A C -1.078 176.514 177.584 0.014 0.000 1.155 93 A CA -0.514 51.555 52.037 0.054 0.000 0.803 93 A CB 1.355 20.373 19.000 0.030 0.000 1.208 93 A HN 0.622 nan 8.150 nan 0.000 0.477 94 L N 3.294 124.478 121.223 -0.065 0.000 2.260 94 L HA 0.560 4.900 4.340 0.000 0.000 0.289 94 L C -0.785 175.991 176.870 -0.157 0.000 1.057 94 L CA 0.191 54.903 54.840 -0.213 0.000 0.811 94 L CB 0.204 42.070 42.059 -0.322 0.000 1.184 94 L HN 0.608 nan 8.230 nan 0.000 0.429 95 L N 4.376 125.491 121.223 -0.180 0.000 2.330 95 L HA 0.506 4.846 4.340 0.000 0.000 0.271 95 L C -0.973 175.775 176.870 -0.203 0.000 1.013 95 L CA -1.016 53.701 54.840 -0.206 0.000 0.816 95 L CB 1.624 43.499 42.059 -0.306 0.000 1.287 95 L HN 0.588 nan 8.230 nan 0.000 0.435 96 H N 0.719 119.631 119.070 -0.264 0.000 2.646 96 H HA 0.392 4.948 4.556 -0.000 0.000 0.328 96 H C -1.469 173.744 175.328 -0.192 0.000 0.998 96 H CA -0.563 55.369 56.048 -0.193 0.000 1.225 96 H CB 0.722 30.422 29.762 -0.102 0.000 1.457 96 H HN 0.275 nan 8.280 nan 0.000 0.505 97 Y N 3.937 123.773 120.300 -0.774 0.000 2.402 97 Y HA 0.235 4.785 4.550 -0.000 0.000 0.333 97 Y C 1.714 177.094 175.900 -0.867 0.000 1.076 97 Y CA 0.378 58.135 58.100 -0.571 0.000 1.299 97 Y CB 1.045 39.333 38.460 -0.288 0.000 1.197 97 Y HN 0.920 nan 8.280 nan 0.000 0.517 98 A N 2.547 125.200 122.820 -0.278 0.000 2.009 98 A HA -0.311 4.009 4.320 0.000 0.000 0.222 98 A C 2.080 179.681 177.584 0.028 0.000 1.175 98 A CA 2.186 54.192 52.037 -0.052 0.000 0.651 98 A CB -0.508 18.508 19.000 0.027 0.000 0.815 98 A HN 0.912 nan 8.150 nan 0.000 0.459 99 D N -1.504 118.892 120.400 -0.007 0.000 2.248 99 D HA -0.187 4.453 4.640 0.000 0.000 0.189 99 D C 1.669 178.031 176.300 0.103 0.000 1.011 99 D CA 2.713 56.730 54.000 0.028 0.000 0.868 99 D CB -0.304 40.489 40.800 -0.011 0.000 0.931 99 D HN 0.731 nan 8.370 nan 0.000 0.449 100 G N 0.179 109.106 108.800 0.212 0.000 3.709 100 G HA2 -0.172 3.788 3.960 0.000 0.000 0.196 100 G HA3 -0.172 3.788 3.960 0.000 0.000 0.196 100 G C 0.042 175.174 174.900 0.386 0.000 1.177 100 G CA 0.327 45.641 45.100 0.357 0.000 0.906 100 G HN 0.487 nan 8.290 nan 0.000 0.416 101 E N 1.971 122.298 120.200 0.212 0.000 2.404 101 E HA 0.554 4.904 4.350 0.000 0.000 0.261 101 E C -0.184 176.575 176.600 0.264 0.000 1.074 101 E CA -0.065 56.443 56.400 0.181 0.000 0.917 101 E CB 0.761 30.524 29.700 0.105 0.000 0.965 101 E HN 0.450 nan 8.360 nan 0.000 0.433 102 K N 2.059 122.582 120.400 0.205 0.000 2.258 102 K HA 0.609 4.929 4.320 0.000 0.000 0.236 102 K C -0.390 176.274 176.600 0.108 0.000 1.008 102 K CA -1.012 55.366 56.287 0.152 0.000 0.869 102 K CB 1.680 34.212 32.500 0.053 0.000 1.171 102 K HN 0.452 nan 8.250 nan 0.000 0.447 103 R N 0.958 121.476 120.500 0.030 0.000 2.579 103 R HA 0.194 4.534 4.340 0.000 0.000 0.260 103 R C -1.575 174.738 176.300 0.021 0.000 1.103 103 R CA -0.744 55.407 56.100 0.085 0.000 0.942 103 R CB 1.067 31.503 30.300 0.226 0.000 1.251 103 R HN 0.497 nan 8.270 nan 0.000 0.450 104 Y N 2.785 123.069 120.300 -0.027 0.000 2.319 104 Y HA 0.436 4.986 4.550 0.000 0.000 0.328 104 Y C 0.682 176.563 175.900 -0.032 0.000 1.133 104 Y CA 0.134 58.208 58.100 -0.043 0.000 1.265 104 Y CB 0.851 39.265 38.460 -0.077 0.000 1.218 104 Y HN 0.284 nan 8.280 nan 0.000 0.508 105 I N 3.483 124.143 120.570 0.150 0.000 2.769 105 I HA 0.225 4.395 4.170 0.000 0.000 0.298 105 I C -0.624 175.582 176.117 0.149 0.000 1.128 105 I CA -1.073 60.309 61.300 0.136 0.000 1.031 105 I CB 2.102 40.163 38.000 0.101 0.000 1.235 105 I HN 0.401 nan 8.210 nan 0.000 0.423 106 L N 3.365 124.707 121.223 0.198 0.000 2.517 106 L HA 0.077 4.417 4.340 0.000 0.000 0.294 106 L C 0.402 177.358 176.870 0.144 0.000 1.264 106 L CA 0.274 55.222 54.840 0.179 0.000 0.839 106 L CB 0.225 42.415 42.059 0.219 0.000 1.098 106 L HN 0.710 nan 8.230 nan 0.000 0.525 107 A N 3.782 126.667 122.820 0.107 0.000 2.340 107 A HA 0.658 4.978 4.320 0.000 0.000 0.297 107 A C -2.388 175.221 177.584 0.042 0.000 1.195 107 A CA -1.435 50.650 52.037 0.079 0.000 0.769 107 A CB 0.680 19.714 19.000 0.056 0.000 1.163 107 A HN 0.401 nan 8.150 nan 0.000 0.472 108 P HA 0.183 nan 4.420 nan 0.000 0.274 108 P C -0.356 176.904 177.300 -0.066 0.000 1.246 108 P CA -0.229 62.816 63.100 -0.092 0.000 0.795 108 P CB 0.701 32.392 31.700 -0.016 0.000 1.006 109 E N 0.134 120.270 120.200 -0.107 0.000 2.238 109 E HA 0.321 4.671 4.350 0.000 0.000 0.264 109 E C 0.991 177.575 176.600 -0.027 0.000 1.136 109 E CA 1.040 57.407 56.400 -0.055 0.000 0.929 109 E CB -1.100 28.562 29.700 -0.063 0.000 1.010 109 E HN 0.729 nan 8.360 nan 0.000 0.440 110 G N 4.254 113.049 108.800 -0.008 0.000 3.033 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.196 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.196 110 G C 0.003 174.908 174.900 0.007 0.000 1.078 110 G CA -0.230 44.870 45.100 0.000 0.000 0.805 110 G HN 0.466 nan 8.290 nan 0.000 0.472 111 L N 3.097 124.327 121.223 0.011 0.000 2.615 111 L HA 0.335 4.675 4.340 0.000 0.000 0.284 111 L C 1.530 178.407 176.870 0.012 0.000 1.237 111 L CA 1.037 55.885 54.840 0.014 0.000 0.905 111 L CB 0.316 42.387 42.059 0.020 0.000 1.149 111 L HN 0.607 nan 8.230 nan 0.000 0.499 112 T N -0.115 114.444 114.554 0.008 0.000 2.922 112 T HA 0.529 4.879 4.350 0.000 0.000 0.281 112 T C -0.049 174.653 174.700 0.004 0.000 1.005 112 T CA -0.934 61.170 62.100 0.007 0.000 0.982 112 T CB 1.628 70.498 68.868 0.004 0.000 1.158 112 T HN 0.173 nan 8.240 nan 0.000 0.566 113 V N 1.301 121.216 119.914 0.003 0.000 2.455 113 V HA 0.541 4.661 4.120 0.000 0.000 0.273 113 V C 1.378 177.469 176.094 -0.005 0.000 1.045 113 V CA 0.599 62.898 62.300 -0.001 0.000 0.976 113 V CB -0.268 31.555 31.823 -0.000 0.000 0.993 113 V HN 1.478 nan 8.190 nan 0.000 0.475 114 G N 3.563 112.358 108.800 -0.010 0.000 2.207 114 G HA2 0.071 4.031 3.960 0.000 0.000 0.216 114 G HA3 0.071 4.031 3.960 0.000 0.000 0.216 114 G C 0.117 175.011 174.900 -0.010 0.000 1.053 114 G CA 0.232 45.325 45.100 -0.010 0.000 0.764 114 G HN 1.259 nan 8.290 nan 0.000 0.495 115 A N -0.690 122.123 122.820 -0.012 0.000 3.322 115 A HA 1.036 5.356 4.320 0.000 0.000 0.201 115 A C 0.795 178.368 177.584 -0.018 0.000 1.668 115 A CA 0.665 52.696 52.037 -0.011 0.000 0.861 115 A CB 0.638 19.634 19.000 -0.007 0.000 1.769 115 A HN 1.858 nan 8.150 nan 0.000 0.578 116 T N -2.937 111.606 114.554 -0.017 0.000 2.893 116 T HA 0.644 4.994 4.350 0.000 0.000 0.293 116 T C -1.244 173.441 174.700 -0.025 0.000 1.027 116 T CA -0.594 61.492 62.100 -0.023 0.000 0.988 116 T CB 1.278 70.137 68.868 -0.014 0.000 1.043 116 T HN 0.923 nan 8.240 nan 0.000 0.461 117 V N 2.734 122.624 119.914 -0.040 0.000 2.653 117 V HA 0.598 4.718 4.120 0.000 0.000 0.298 117 V C -0.965 175.112 176.094 -0.029 0.000 1.097 117 V CA -0.762 61.516 62.300 -0.036 0.000 0.908 117 V CB 1.786 33.581 31.823 -0.047 0.000 1.024 117 V HN 1.109 nan 8.190 nan 0.000 0.435 118 N N 3.576 122.272 118.700 -0.007 0.000 2.265 118 N HA 0.898 5.638 4.740 0.000 0.000 0.300 118 N C -0.460 175.047 175.510 -0.006 0.000 1.148 118 N CA 0.141 53.200 53.050 0.014 0.000 0.772 118 N CB 2.388 40.880 38.487 0.008 0.000 1.434 118 N HN 0.827 nan 8.380 nan 0.000 0.481 119 A N 0.622 123.446 122.820 0.006 0.000 2.392 119 A HA 0.955 5.275 4.320 0.000 0.000 0.283 119 A C 0.084 177.591 177.584 -0.129 0.000 1.197 119 A CA -0.229 51.760 52.037 -0.080 0.000 0.895 119 A CB 0.334 19.342 19.000 0.013 0.000 1.400 119 A HN 1.469 nan 8.150 nan 0.000 0.461 120 G N -1.246 107.368 108.800 -0.310 0.000 2.719 120 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 120 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 120 G C -1.549 173.182 174.900 -0.281 0.000 1.201 120 G CA -0.131 44.837 45.100 -0.219 0.000 0.768 120 G HN 0.681 nan 8.290 nan 0.000 0.629 121 P HA -0.090 nan 4.420 nan 0.000 0.218 121 P C 0.500 177.936 177.300 0.227 0.000 1.146 121 P CA 1.348 64.393 63.100 -0.090 0.000 0.813 121 P CB 0.167 31.835 31.700 -0.054 0.000 0.778 122 E N 0.567 120.832 120.200 0.109 0.000 1.924 122 E HA 0.536 4.886 4.350 0.000 0.000 0.261 122 E C -0.329 176.295 176.600 0.039 0.000 1.088 122 E CA -0.169 56.286 56.400 0.091 0.000 0.909 122 E CB -0.161 29.575 29.700 0.060 0.000 1.112 122 E HN 0.167 nan 8.360 nan 0.000 0.425 123 A N 2.928 125.775 122.820 0.045 0.000 2.500 123 A HA 0.259 4.579 4.320 0.000 0.000 0.291 123 A C -0.766 176.826 177.584 0.013 0.000 1.048 123 A CA -0.951 51.093 52.037 0.010 0.000 0.791 123 A CB 0.630 19.616 19.000 -0.024 0.000 1.309 123 A HN 0.413 nan 8.150 nan 0.000 0.397 124 E N 3.036 123.239 120.200 0.004 0.000 2.603 124 E HA 0.107 4.457 4.350 0.000 0.000 0.242 124 E C -2.185 174.416 176.600 0.003 0.000 1.083 124 E CA -1.018 55.383 56.400 0.001 0.000 0.950 124 E CB -0.067 29.631 29.700 -0.002 0.000 0.952 124 E HN 0.290 nan 8.360 nan 0.000 0.498 125 P HA -0.125 nan 4.420 nan 0.000 0.238 125 P C -0.954 176.352 177.300 0.010 0.000 1.434 125 P CA 0.913 64.019 63.100 0.010 0.000 1.292 125 P CB 0.005 31.716 31.700 0.019 0.000 1.804 126 K N 1.345 121.750 120.400 0.008 0.000 2.352 126 K HA 0.458 4.778 4.320 0.000 0.000 0.240 126 K C -0.101 176.512 176.600 0.021 0.000 1.017 126 K CA -1.215 55.079 56.287 0.012 0.000 0.851 126 K CB 1.466 33.970 32.500 0.007 0.000 1.261 126 K HN 0.103 nan 8.250 nan 0.000 0.451 127 L N 1.837 123.077 121.223 0.028 0.000 2.562 127 L HA 0.027 4.367 4.340 0.000 0.000 0.271 127 L C 1.165 178.061 176.870 0.044 0.000 1.167 127 L CA 0.873 55.741 54.840 0.047 0.000 0.917 127 L CB -0.386 41.695 42.059 0.038 0.000 1.187 127 L HN 1.159 nan 8.230 nan 0.000 0.482 128 G N 2.233 111.072 108.800 0.065 0.000 2.307 128 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 128 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 128 G C 0.387 175.297 174.900 0.017 0.000 1.005 128 G CA -0.585 44.544 45.100 0.047 0.000 0.634 128 G HN 0.546 nan 8.290 nan 0.000 0.496 129 N N 1.486 120.189 118.700 0.004 0.000 2.503 129 N HA 0.586 5.326 4.740 0.000 0.000 0.267 129 N C 0.147 175.628 175.510 -0.048 0.000 1.214 129 N CA 0.870 53.907 53.050 -0.021 0.000 0.959 129 N CB 1.426 39.901 38.487 -0.021 0.000 1.142 129 N HN 0.846 nan 8.380 nan 0.000 0.455 130 A N 2.019 124.790 122.820 -0.082 0.000 2.331 130 A HA 0.734 5.054 4.320 0.000 0.000 0.320 130 A C -0.600 176.817 177.584 -0.277 0.000 1.138 130 A CA -0.689 51.269 52.037 -0.133 0.000 0.790 130 A CB 0.461 19.414 19.000 -0.077 0.000 1.206 130 A HN 0.657 nan 8.150 nan 0.000 0.470 131 L N 0.594 121.637 121.223 -0.300 0.000 2.611 131 L HA 0.649 4.989 4.340 0.000 0.000 0.260 131 L C -3.036 173.667 176.870 -0.279 0.000 0.924 131 L CA -1.924 52.661 54.840 -0.424 0.000 0.901 131 L CB 2.171 44.118 42.059 -0.186 0.000 1.369 131 L HN 0.436 nan 8.230 nan 0.000 0.415 132 P HA -0.003 nan 4.420 nan 0.000 0.271 132 P C 0.797 178.053 177.300 -0.073 0.000 1.228 132 P CA -0.119 62.965 63.100 -0.027 0.000 0.797 132 P CB 1.154 32.864 31.700 0.017 0.000 0.914 133 L N 0.328 121.520 121.223 -0.050 0.000 2.083 133 L HA -0.192 4.148 4.340 0.000 0.000 0.209 133 L C 3.012 179.903 176.870 0.034 0.000 1.083 133 L CA 1.754 56.585 54.840 -0.015 0.000 0.752 133 L CB -0.813 41.228 42.059 -0.030 0.000 0.899 133 L HN 0.442 nan 8.230 nan 0.000 0.433 134 R N 0.337 120.854 120.500 0.028 0.000 2.096 134 R HA -0.213 4.127 4.340 0.000 0.000 0.240 134 R C 1.993 178.494 176.300 0.336 0.000 1.139 134 R CA 1.888 58.077 56.100 0.148 0.000 0.952 134 R CB -1.116 29.269 30.300 0.142 0.000 0.854 134 R HN 0.275 nan 8.270 nan 0.000 0.436 135 F N 1.452 121.390 119.950 -0.019 0.000 2.802 135 F HA 0.142 4.669 4.527 0.000 0.000 0.300 135 F C 0.334 176.118 175.800 -0.027 0.000 1.168 135 F CA -0.742 57.243 58.000 -0.026 0.000 1.433 135 F CB 0.616 39.590 39.000 -0.043 0.000 1.115 135 F HN -0.151 nan 8.300 nan 0.000 0.582 136 V N 2.488 122.499 119.914 0.163 0.000 2.368 136 V HA 0.140 4.260 4.120 0.000 0.000 0.266 136 V C -1.910 174.220 176.094 0.060 0.000 1.045 136 V CA -1.845 60.504 62.300 0.082 0.000 0.899 136 V CB 0.496 32.347 31.823 0.046 0.000 1.006 136 V HN -0.101 nan 8.190 nan 0.000 0.470 137 P HA -0.008 nan 4.420 nan 0.000 0.264 137 P C -0.343 176.973 177.300 0.026 0.000 1.179 137 P CA 0.081 63.197 63.100 0.028 0.000 0.763 137 P CB 0.244 31.956 31.700 0.019 0.000 0.806 138 V N 2.419 122.346 119.914 0.023 0.000 2.585 138 V HA 0.310 4.430 4.120 0.000 0.000 0.296 138 V C 1.599 177.703 176.094 0.017 0.000 1.035 138 V CA 0.905 63.218 62.300 0.022 0.000 1.084 138 V CB -0.360 31.475 31.823 0.019 0.000 0.953 138 V HN 1.015 nan 8.190 nan 0.000 0.483 139 G N 2.965 111.775 108.800 0.017 0.000 2.136 139 G HA2 -0.033 3.927 3.960 0.000 0.000 0.242 139 G HA3 -0.033 3.927 3.960 0.000 0.000 0.242 139 G C 0.247 175.156 174.900 0.016 0.000 0.989 139 G CA 0.017 45.125 45.100 0.013 0.000 0.682 139 G HN 1.640 nan 8.290 nan 0.000 0.522 140 A N 0.021 122.853 122.820 0.020 0.000 2.320 140 A HA 0.694 5.014 4.320 0.000 0.000 0.287 140 A C 0.474 178.075 177.584 0.029 0.000 1.181 140 A CA -0.065 51.986 52.037 0.024 0.000 0.831 140 A CB 1.107 20.123 19.000 0.026 0.000 1.102 140 A HN 1.136 nan 8.150 nan 0.000 0.513 141 V N 4.747 124.680 119.914 0.032 0.000 2.389 141 V HA 0.414 4.534 4.120 0.000 0.000 0.264 141 V C 0.323 176.461 176.094 0.074 0.000 1.049 141 V CA -0.015 62.310 62.300 0.041 0.000 0.932 141 V CB 0.146 31.986 31.823 0.028 0.000 1.011 141 V HN 0.858 nan 8.190 nan 0.000 0.475 142 V N 2.708 122.675 119.914 0.089 0.000 3.102 142 V HA 0.809 4.929 4.120 0.000 0.000 0.312 142 V C -0.667 175.535 176.094 0.179 0.000 1.135 142 V CA -0.702 61.687 62.300 0.148 0.000 1.022 142 V CB 2.336 34.188 31.823 0.048 0.000 1.056 142 V HN 0.919 nan 8.190 nan 0.000 0.436 143 H N 0.133 119.196 119.070 -0.011 0.000 2.960 143 H HA 0.852 5.408 4.556 -0.000 0.000 0.303 143 H C 0.497 175.808 175.328 -0.028 0.000 1.412 143 H CA -0.673 55.361 56.048 -0.024 0.000 1.227 143 H CB 1.312 31.058 29.762 -0.027 0.000 1.912 143 H HN 2.104 nan 8.280 nan 0.000 0.583 144 A N -0.585 122.172 122.820 -0.106 0.000 3.396 144 A HA -0.248 4.072 4.320 0.000 0.000 0.267 144 A C 0.625 178.129 177.584 -0.133 0.000 1.139 144 A CA 0.835 52.762 52.037 -0.183 0.000 1.115 144 A CB -2.500 16.330 19.000 -0.283 0.000 1.133 144 A HN 0.923 nan 8.150 nan 0.000 0.920 145 L N 0.874 122.043 121.223 -0.089 0.000 2.581 145 L HA 0.316 4.656 4.340 0.000 0.000 0.299 145 L C 0.652 177.495 176.870 -0.046 0.000 1.261 145 L CA 1.401 56.211 54.840 -0.051 0.000 0.866 145 L CB 0.103 42.147 42.059 -0.025 0.000 1.113 145 L HN 0.487 nan 8.230 nan 0.000 0.514 146 E N 3.277 123.463 120.200 -0.023 0.000 3.232 146 E HA 0.419 4.769 4.350 0.000 0.000 0.248 146 E C 0.221 176.824 176.600 0.005 0.000 1.048 146 E CA -0.482 55.910 56.400 -0.012 0.000 1.204 146 E CB 0.814 30.514 29.700 0.000 0.000 1.535 146 E HN 0.733 nan 8.360 nan 0.000 0.567 147 L N -0.746 120.489 121.223 0.019 0.000 2.824 147 L HA 0.210 4.550 4.340 0.000 0.000 0.284 147 L C -0.476 176.400 176.870 0.008 0.000 1.031 147 L CA 0.054 54.905 54.840 0.018 0.000 1.226 147 L CB 1.232 43.292 42.059 0.001 0.000 2.283 147 L HN 0.124 nan 8.230 nan 0.000 0.569 148 V N 0.657 120.578 119.914 0.012 0.000 2.769 148 V HA 0.399 4.519 4.120 0.000 0.000 0.312 148 V C -2.438 173.680 176.094 0.040 0.000 1.061 148 V CA -1.613 60.682 62.300 -0.008 0.000 0.931 148 V CB 1.959 33.769 31.823 -0.022 0.000 1.010 148 V HN -0.110 nan 8.190 nan 0.000 0.433 149 P HA 0.345 nan 4.420 nan 0.000 0.263 149 P C 0.436 177.718 177.300 -0.031 0.000 1.247 149 P CA 1.386 64.495 63.100 0.014 0.000 0.876 149 P CB 0.058 31.781 31.700 0.039 0.000 0.928 150 G N 3.197 111.971 108.800 -0.043 0.000 2.428 150 G HA2 -0.032 3.928 3.960 0.000 0.000 0.202 150 G HA3 -0.032 3.928 3.960 0.000 0.000 0.202 150 G C 0.090 174.995 174.900 0.008 0.000 1.247 150 G CA -0.009 45.073 45.100 -0.030 0.000 1.020 150 G HN 0.451 nan 8.290 nan 0.000 0.529 151 K N -1.173 119.239 120.400 0.019 0.000 3.445 151 K HA 0.105 4.425 4.320 0.000 0.000 0.316 151 K C 1.663 178.320 176.600 0.094 0.000 1.278 151 K CA 3.129 59.443 56.287 0.044 0.000 0.976 151 K CB -1.364 31.155 32.500 0.032 0.000 1.238 151 K HN 2.950 nan 8.250 nan 0.000 0.430 152 G N -2.356 106.507 108.800 0.106 0.000 2.707 152 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 152 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 152 G C 0.328 175.297 174.900 0.115 0.000 1.315 152 G CA 0.250 45.473 45.100 0.205 0.000 0.832 152 G HN 1.078 nan 8.290 nan 0.000 0.573 153 A N -0.725 122.132 122.820 0.062 0.000 2.264 153 A HA 0.547 4.867 4.320 0.000 0.000 0.291 153 A C 1.298 178.795 177.584 -0.145 0.000 1.253 153 A CA 2.333 54.289 52.037 -0.135 0.000 0.865 153 A CB 0.108 18.884 19.000 -0.373 0.000 1.129 153 A HN 1.667 nan 8.150 nan 0.000 0.513 154 Q N -3.154 116.542 119.800 -0.173 0.000 1.246 154 Q HA 0.177 4.517 4.340 0.000 0.000 0.131 154 Q C -1.185 174.759 176.000 -0.094 0.000 0.609 154 Q CA 0.005 55.741 55.803 -0.113 0.000 0.605 154 Q CB 0.046 28.755 28.738 -0.049 0.000 1.068 154 Q HN 0.599 nan 8.270 nan 0.000 0.325 155 L N 0.592 121.763 121.223 -0.087 0.000 2.381 155 L HA 0.820 5.160 4.340 0.000 0.000 0.268 155 L C -0.258 176.582 176.870 -0.050 0.000 0.997 155 L CA -0.718 54.090 54.840 -0.053 0.000 0.818 155 L CB 1.963 44.008 42.059 -0.025 0.000 1.310 155 L HN 0.142 nan 8.230 nan 0.000 0.416 156 A N 2.379 125.181 122.820 -0.031 0.000 2.360 156 A HA -0.190 4.130 4.320 0.000 0.000 0.289 156 A C 0.749 178.329 177.584 -0.007 0.000 1.437 156 A CA 1.417 53.452 52.037 -0.004 0.000 0.734 156 A CB -1.263 17.762 19.000 0.041 0.000 1.145 156 A HN 1.003 nan 8.150 nan 0.000 0.374 157 R N -0.365 120.103 120.500 -0.052 0.000 2.541 157 R HA 0.392 4.732 4.340 0.000 0.000 0.332 157 R C 0.675 176.946 176.300 -0.050 0.000 0.951 157 R CA 0.615 56.671 56.100 -0.072 0.000 1.136 157 R CB -0.099 30.074 30.300 -0.211 0.000 1.449 157 R HN 1.027 nan 8.270 nan 0.000 0.531 158 S N 0.395 116.063 115.700 -0.054 0.000 2.748 158 S HA 0.697 5.167 4.470 0.000 0.000 0.299 158 S C 0.528 175.072 174.600 -0.094 0.000 1.119 158 S CA -0.483 57.677 58.200 -0.067 0.000 0.997 158 S CB 0.946 64.105 63.200 -0.069 0.000 1.223 158 S HN 0.267 nan 8.310 nan 0.000 0.541 159 A N 0.464 123.191 122.820 -0.154 0.000 2.415 159 A HA 0.367 4.687 4.320 0.000 0.000 0.298 159 A C 1.332 178.837 177.584 -0.131 0.000 1.070 159 A CA 0.525 52.439 52.037 -0.206 0.000 1.116 159 A CB -2.101 16.635 19.000 -0.440 0.000 0.849 159 A HN 2.419 nan 8.150 nan 0.000 0.478 160 G N 3.342 112.083 108.800 -0.097 0.000 2.220 160 G HA2 0.020 3.980 3.960 0.000 0.000 0.248 160 G HA3 0.020 3.980 3.960 0.000 0.000 0.248 160 G C 0.248 175.105 174.900 -0.072 0.000 0.791 160 G CA 0.613 45.663 45.100 -0.084 0.000 1.197 160 G HN 2.208 nan 8.290 nan 0.000 0.336 161 T N -1.035 113.477 114.554 -0.069 0.000 2.895 161 T HA 0.761 5.111 4.350 0.000 0.000 0.283 161 T C 0.081 174.764 174.700 -0.029 0.000 1.014 161 T CA -0.380 61.696 62.100 -0.041 0.000 1.037 161 T CB 2.249 71.101 68.868 -0.027 0.000 1.006 161 T HN 0.705 nan 8.240 nan 0.000 0.468 162 S N 1.612 117.304 115.700 -0.014 0.000 2.669 162 S HA 0.574 5.044 4.470 0.000 0.000 0.315 162 S C -0.731 173.875 174.600 0.011 0.000 1.106 162 S CA -0.771 57.426 58.200 -0.003 0.000 1.107 162 S CB 1.068 64.262 63.200 -0.010 0.000 0.990 162 S HN 0.692 nan 8.310 nan 0.000 0.471 163 V N 4.515 124.444 119.914 0.027 0.000 2.419 163 V HA 0.355 4.475 4.120 0.000 0.000 0.287 163 V C -0.609 175.505 176.094 0.032 0.000 1.017 163 V CA -0.762 61.555 62.300 0.028 0.000 0.844 163 V CB 1.442 33.284 31.823 0.031 0.000 1.011 163 V HN 0.880 nan 8.190 nan 0.000 0.429 164 Q N 4.082 123.897 119.800 0.024 0.000 2.169 164 Q HA 0.756 5.096 4.340 0.000 0.000 0.234 164 Q C -0.609 175.405 176.000 0.024 0.000 0.980 164 Q CA -0.830 54.987 55.803 0.024 0.000 0.941 164 Q CB 1.218 29.967 28.738 0.017 0.000 1.199 164 Q HN 0.317 nan 8.270 nan 0.000 0.496 165 V N 2.166 122.095 119.914 0.025 0.000 2.432 165 V HA 0.081 4.201 4.120 0.000 0.000 0.275 165 V C 0.693 176.802 176.094 0.025 0.000 1.043 165 V CA -0.547 61.770 62.300 0.028 0.000 0.925 165 V CB 1.230 33.071 31.823 0.030 0.000 0.985 165 V HN 0.728 nan 8.190 nan 0.000 0.466 166 Q N 2.870 122.687 119.800 0.029 0.000 2.187 166 Q HA 0.212 4.552 4.340 0.000 0.000 0.199 166 Q C 1.011 177.027 176.000 0.027 0.000 0.957 166 Q CA 0.985 56.802 55.803 0.023 0.000 0.857 166 Q CB 0.640 29.392 28.738 0.023 0.000 0.929 166 Q HN 1.065 nan 8.270 nan 0.000 0.453 167 G N 1.062 109.885 108.800 0.038 0.000 2.350 167 G HA2 -0.059 3.901 3.960 0.000 0.000 0.274 167 G HA3 -0.059 3.901 3.960 0.000 0.000 0.274 167 G C -1.193 173.739 174.900 0.055 0.000 1.621 167 G CA -0.825 44.299 45.100 0.040 0.000 0.935 167 G HN 0.036 nan 8.290 nan 0.000 0.694 168 K N 0.905 121.339 120.400 0.057 0.000 2.494 168 K HA 0.251 4.571 4.320 0.000 0.000 0.273 168 K C 1.025 177.669 176.600 0.074 0.000 0.970 168 K CA 0.898 57.228 56.287 0.071 0.000 0.963 168 K CB 0.819 33.359 32.500 0.067 0.000 0.913 168 K HN 0.698 nan 8.250 nan 0.000 0.502 169 E N 1.149 121.406 120.200 0.095 0.000 2.720 169 E HA 0.012 4.362 4.350 0.000 0.000 0.260 169 E C 0.773 177.422 176.600 0.081 0.000 0.967 169 E CA 0.093 56.544 56.400 0.086 0.000 1.055 169 E CB 0.390 30.149 29.700 0.098 0.000 2.411 169 E HN 0.525 nan 8.360 nan 0.000 0.570 170 S N -1.644 114.118 115.700 0.103 0.000 2.930 170 S HA 0.141 4.611 4.470 0.000 0.000 0.253 170 S C 0.148 174.826 174.600 0.130 0.000 1.083 170 S CA 0.727 58.982 58.200 0.092 0.000 0.836 170 S CB 0.223 63.463 63.200 0.066 0.000 0.814 170 S HN 0.362 nan 8.310 nan 0.000 0.467 171 D N -1.389 119.140 120.400 0.215 0.000 2.345 171 D HA 0.281 4.921 4.640 0.000 0.000 0.290 171 D C -1.054 175.455 176.300 0.348 0.000 1.107 171 D CA -0.090 54.071 54.000 0.267 0.000 0.836 171 D CB 0.784 41.776 40.800 0.320 0.000 1.406 171 D HN 0.232 nan 8.370 nan 0.000 0.532 172 Y N 0.803 121.150 120.300 0.079 0.000 2.446 172 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 172 Y C -0.012 175.928 175.900 0.066 0.000 1.055 172 Y CA -1.493 56.662 58.100 0.091 0.000 1.101 172 Y CB 1.444 39.955 38.460 0.085 0.000 1.221 172 Y HN -0.340 nan 8.280 nan 0.000 0.460 173 V N 4.615 124.630 119.914 0.169 0.000 2.417 173 V HA 0.329 4.449 4.120 0.000 0.000 0.291 173 V C 0.034 176.198 176.094 0.116 0.000 1.024 173 V CA -0.985 61.382 62.300 0.112 0.000 0.861 173 V CB 1.343 33.199 31.823 0.055 0.000 0.985 173 V HN 0.566 nan 8.190 nan 0.000 0.436 174 I N 6.109 126.742 120.570 0.104 0.000 2.483 174 I HA 0.176 4.346 4.170 0.000 0.000 0.291 174 I C 0.134 176.293 176.117 0.070 0.000 1.112 174 I CA 0.174 61.531 61.300 0.096 0.000 1.350 174 I CB 0.538 38.588 38.000 0.084 0.000 1.419 174 I HN 0.505 nan 8.210 nan 0.000 0.523 175 V N 4.213 124.169 119.914 0.070 0.000 2.881 175 V HA 0.574 4.694 4.120 0.000 0.000 0.316 175 V C 0.006 176.128 176.094 0.047 0.000 1.070 175 V CA -1.109 61.222 62.300 0.051 0.000 0.976 175 V CB 1.891 33.741 31.823 0.045 0.000 1.038 175 V HN 0.760 nan 8.190 nan 0.000 0.446 176 R N 2.213 122.733 120.500 0.033 0.000 2.287 176 R HA 0.568 4.908 4.340 0.000 0.000 0.316 176 R C -0.561 175.754 176.300 0.024 0.000 1.050 176 R CA -0.602 55.514 56.100 0.026 0.000 0.983 176 R CB 0.538 30.845 30.300 0.010 0.000 1.140 176 R HN 0.870 nan 8.270 nan 0.000 0.528 177 L N 4.871 126.112 121.223 0.030 0.000 2.428 177 L HA 0.058 4.398 4.340 0.000 0.000 0.266 177 L C -1.061 175.818 176.870 0.015 0.000 1.269 177 L CA -0.929 53.924 54.840 0.023 0.000 0.821 177 L CB 0.141 42.215 42.059 0.026 0.000 1.095 177 L HN 0.530 nan 8.230 nan 0.000 0.559 178 P HA 0.006 nan 4.420 nan 0.000 0.257 178 P C 0.585 177.887 177.300 0.003 0.000 1.281 178 P CA 0.438 63.540 63.100 0.003 0.000 0.826 178 P CB 0.423 32.120 31.700 -0.005 0.000 1.237 179 S N -1.859 113.847 115.700 0.010 0.000 2.523 179 S HA 0.403 4.873 4.470 0.000 0.000 0.217 179 S C 1.400 176.011 174.600 0.019 0.000 0.996 179 S CA 0.452 58.659 58.200 0.012 0.000 0.921 179 S CB -0.674 62.533 63.200 0.013 0.000 0.829 179 S HN 0.211 nan 8.310 nan 0.000 0.495 180 G N 0.968 109.780 108.800 0.020 0.000 2.140 180 G HA2 -0.209 3.751 3.960 0.000 0.000 0.211 180 G HA3 -0.209 3.751 3.960 0.000 0.000 0.211 180 G C -0.324 174.604 174.900 0.047 0.000 1.013 180 G CA 0.141 45.254 45.100 0.022 0.000 0.705 180 G HN 0.723 nan 8.290 nan 0.000 0.508 181 E N -0.500 119.736 120.200 0.060 0.000 2.232 181 E HA 0.730 5.080 4.350 0.000 0.000 0.265 181 E C 0.149 176.817 176.600 0.115 0.000 1.001 181 E CA -1.112 55.349 56.400 0.102 0.000 0.870 181 E CB 0.688 30.437 29.700 0.081 0.000 1.175 181 E HN 0.227 nan 8.360 nan 0.000 0.407 182 L N 3.838 125.173 121.223 0.187 0.000 2.384 182 L HA 0.478 4.818 4.340 0.000 0.000 0.261 182 L C -0.400 176.569 176.870 0.164 0.000 1.024 182 L CA -0.846 54.108 54.840 0.189 0.000 0.899 182 L CB 0.703 42.941 42.059 0.299 0.000 1.243 182 L HN 0.300 nan 8.230 nan 0.000 0.449 183 R N 2.293 122.864 120.500 0.118 0.000 2.368 183 R HA 0.469 4.809 4.340 0.000 0.000 0.302 183 R C -0.124 176.258 176.300 0.137 0.000 1.002 183 R CA -0.679 55.488 56.100 0.110 0.000 0.929 183 R CB 1.623 31.975 30.300 0.086 0.000 1.073 183 R HN 0.485 nan 8.270 nan 0.000 0.464 184 R N 1.222 121.824 120.500 0.170 0.000 2.267 184 R HA 0.309 4.649 4.340 0.000 0.000 0.319 184 R C -0.453 176.066 176.300 0.366 0.000 1.067 184 R CA -0.256 56.012 56.100 0.280 0.000 0.936 184 R CB 0.853 31.302 30.300 0.248 0.000 1.006 184 R HN 0.201 nan 8.270 nan 0.000 0.452 185 V N 4.937 124.996 119.914 0.242 0.000 2.419 185 V HA 0.075 4.195 4.120 0.000 0.000 0.287 185 V C -0.143 175.824 176.094 -0.211 0.000 1.017 185 V CA -1.133 61.181 62.300 0.025 0.000 0.844 185 V CB 1.000 32.850 31.823 0.045 0.000 1.011 185 V HN 0.831 nan 8.190 nan 0.000 0.429 186 H N 3.033 121.373 119.070 -1.217 0.000 3.094 186 H HA 0.023 4.579 4.556 0.000 0.000 0.320 186 H C 1.237 176.333 175.328 -0.386 0.000 1.000 186 H CA 0.443 55.864 56.048 -1.044 0.000 1.413 186 H CB 0.825 29.896 29.762 -1.152 0.000 1.405 186 H HN 0.662 nan 8.280 nan 0.000 0.586 187 S N 1.831 117.332 115.700 -0.333 0.000 2.720 187 S HA -0.063 4.407 4.470 0.000 0.000 0.222 187 S C 0.932 175.292 174.600 -0.399 0.000 0.958 187 S CA 0.239 58.271 58.200 -0.280 0.000 0.943 187 S CB -0.506 62.633 63.200 -0.102 0.000 0.779 187 S HN 0.723 nan 8.310 nan 0.000 0.526 188 E N 0.016 119.767 120.200 -0.748 0.000 2.265 188 E HA -0.036 4.314 4.350 0.000 0.000 0.196 188 E C -0.024 176.303 176.600 -0.455 0.000 0.996 188 E CA 0.386 56.445 56.400 -0.569 0.000 0.832 188 E CB -0.072 29.276 29.700 -0.586 0.000 0.756 188 E HN 0.513 nan 8.360 nan 0.000 0.491 189 C N 1.574 120.580 119.300 -0.490 0.000 2.265 189 C HA 0.232 4.692 4.460 0.000 0.000 0.332 189 C C 0.526 175.493 174.990 -0.037 0.000 1.248 189 C CA -0.904 57.975 59.018 -0.233 0.000 1.727 189 C CB -0.933 26.728 27.740 -0.132 0.000 2.348 189 C HN 0.287 nan 8.230 nan 0.000 0.519 190 Y N 1.887 122.096 120.300 -0.152 0.000 2.844 190 Y HA 0.229 4.779 4.550 0.000 0.000 0.350 190 Y C 0.945 176.782 175.900 -0.105 0.000 1.277 190 Y CA -0.040 57.984 58.100 -0.128 0.000 1.478 190 Y CB 0.396 38.796 38.460 -0.099 0.000 1.346 190 Y HN 0.779 nan 8.280 nan 0.000 0.660 191 A N 0.687 123.534 122.820 0.045 0.000 2.599 191 A HA 0.628 4.948 4.320 0.000 0.000 0.290 191 A C -1.169 176.352 177.584 -0.106 0.000 1.101 191 A CA -0.787 51.223 52.037 -0.044 0.000 0.674 191 A CB 1.495 20.467 19.000 -0.047 0.000 1.277 191 A HN 0.494 nan 8.150 nan 0.000 0.419 192 T N 1.675 116.101 114.554 -0.215 0.000 2.823 192 T HA 0.475 4.825 4.350 0.000 0.000 0.279 192 T C -0.070 174.529 174.700 -0.168 0.000 0.998 192 T CA -0.331 61.617 62.100 -0.253 0.000 0.994 192 T CB 0.729 69.319 68.868 -0.463 0.000 0.960 192 T HN 0.428 nan 8.240 nan 0.000 0.448 193 I N 3.697 124.248 120.570 -0.031 0.000 2.517 193 I HA 0.450 4.620 4.170 0.000 0.000 0.285 193 I C 1.199 177.424 176.117 0.180 0.000 1.106 193 I CA 1.061 62.394 61.300 0.054 0.000 1.402 193 I CB -0.398 37.623 38.000 0.034 0.000 1.399 193 I HN 1.001 nan 8.210 nan 0.000 0.535 194 G N 4.899 113.838 108.800 0.231 0.000 2.353 194 G HA2 0.347 4.307 3.960 0.000 0.000 0.615 194 G HA3 0.347 4.307 3.960 0.000 0.000 0.615 194 G C -1.567 173.412 174.900 0.131 0.000 1.280 194 G CA -0.315 44.907 45.100 0.204 0.000 1.000 194 G HN 0.926 nan 8.290 nan 0.000 0.516 195 A N -1.029 121.650 122.820 -0.236 0.000 2.414 195 A HA 1.023 5.343 4.320 0.000 0.000 0.306 195 A C 0.498 177.790 177.584 -0.488 0.000 1.054 195 A CA 0.224 52.032 52.037 -0.383 0.000 0.724 195 A CB 1.488 20.403 19.000 -0.141 0.000 1.267 195 A HN 2.427 nan 8.150 nan 0.000 0.418 196 V N 0.523 120.143 119.914 -0.490 0.000 3.441 196 V HA 0.926 5.046 4.120 0.000 0.000 0.300 196 V C 0.680 176.686 176.094 -0.146 0.000 1.062 196 V CA 0.743 62.871 62.300 -0.286 0.000 1.064 196 V CB 1.254 32.961 31.823 -0.193 0.000 1.197 196 V HN 1.552 nan 8.190 nan 0.000 0.451 197 G N -0.124 108.628 108.800 -0.081 0.000 2.920 197 G HA2 0.051 4.011 3.960 0.000 0.000 0.215 197 G HA3 0.051 4.011 3.960 0.000 0.000 0.215 197 G C 0.524 175.425 174.900 0.003 0.000 1.523 197 G CA 0.480 45.557 45.100 -0.038 0.000 0.667 197 G HN 1.345 nan 8.290 nan 0.000 1.029 198 N N 0.390 119.107 118.700 0.028 0.000 2.686 198 N HA -0.096 4.644 4.740 0.000 0.000 0.249 198 N C 0.896 176.486 175.510 0.132 0.000 1.082 198 N CA 1.926 55.032 53.050 0.093 0.000 0.725 198 N CB -0.972 37.555 38.487 0.067 0.000 1.009 198 N HN 1.910 nan 8.380 nan 0.000 0.545 199 A N -1.645 121.227 122.820 0.086 0.000 5.097 199 A HA -0.091 4.229 4.320 0.000 0.000 0.282 199 A C -0.039 177.592 177.584 0.079 0.000 2.143 199 A CA 1.781 53.867 52.037 0.082 0.000 0.716 199 A CB -1.469 17.594 19.000 0.106 0.000 1.159 199 A HN 1.604 nan 8.150 nan 0.000 0.342 200 E N -0.783 119.491 120.200 0.123 0.000 2.537 200 E HA 0.479 4.829 4.350 0.000 0.000 0.301 200 E C -0.921 175.815 176.600 0.226 0.000 0.990 200 E CA 0.090 56.565 56.400 0.125 0.000 0.828 200 E CB 0.068 29.807 29.700 0.065 0.000 1.243 200 E HN 0.774 nan 8.360 nan 0.000 0.414 201 H N 4.255 123.345 119.070 0.033 0.000 3.195 201 H HA 0.139 4.695 4.556 -0.000 0.000 0.241 201 H C 0.239 175.581 175.328 0.023 0.000 1.823 201 H CA -0.102 55.966 56.048 0.034 0.000 1.466 201 H CB 0.671 30.454 29.762 0.035 0.000 1.819 201 H HN 0.353 nan 8.280 nan 0.000 0.575 202 K N 1.773 122.247 120.400 0.123 0.000 2.524 202 K HA -0.048 4.272 4.320 0.000 0.000 0.210 202 K C 1.164 177.789 176.600 0.042 0.000 1.340 202 K CA 0.715 57.044 56.287 0.069 0.000 0.880 202 K CB -0.093 32.439 32.500 0.053 0.000 1.616 202 K HN 0.411 nan 8.250 nan 0.000 0.457 203 N N 0.707 119.428 118.700 0.036 0.000 2.515 203 N HA 0.083 4.823 4.740 0.000 0.000 0.191 203 N C -0.251 175.262 175.510 0.005 0.000 1.182 203 N CA 0.350 53.411 53.050 0.018 0.000 0.879 203 N CB -0.163 38.334 38.487 0.017 0.000 0.984 203 N HN 0.198 nan 8.380 nan 0.000 0.453 204 I N 1.881 122.450 120.570 -0.001 0.000 2.269 204 I HA 0.030 4.200 4.170 0.000 0.000 0.293 204 I C 0.954 177.051 176.117 -0.033 0.000 1.106 204 I CA -0.619 60.659 61.300 -0.036 0.000 1.248 204 I CB 1.045 38.982 38.000 -0.104 0.000 1.444 204 I HN 0.109 nan 8.210 nan 0.000 0.497 205 V N 4.707 124.606 119.914 -0.025 0.000 3.623 205 V HA 0.090 4.210 4.120 0.000 0.000 0.271 205 V C 1.415 177.490 176.094 -0.032 0.000 1.248 205 V CA 0.127 62.414 62.300 -0.022 0.000 1.156 205 V CB -0.603 31.210 31.823 -0.017 0.000 0.870 205 V HN 0.859 nan 8.190 nan 0.000 0.453 206 L N -0.076 121.124 121.223 -0.039 0.000 4.555 206 L HA -0.282 4.058 4.340 0.000 0.000 0.431 206 L C 1.484 178.320 176.870 -0.057 0.000 1.136 206 L CA 0.422 55.235 54.840 -0.046 0.000 0.972 206 L CB -2.039 39.989 42.059 -0.052 0.000 1.999 206 L HN 0.901 nan 8.230 nan 0.000 0.900 207 G N -0.496 108.279 108.800 -0.042 0.000 2.582 207 G HA2 -0.339 3.621 3.960 0.000 0.000 0.300 207 G HA3 -0.339 3.621 3.960 0.000 0.000 0.300 207 G C 0.268 175.126 174.900 -0.069 0.000 1.300 207 G CA 0.659 45.731 45.100 -0.047 0.000 0.959 207 G HN 0.182 nan 8.290 nan 0.000 0.548 208 K N 0.498 120.847 120.400 -0.084 0.000 2.318 208 K HA 0.660 4.980 4.320 0.000 0.000 0.243 208 K C 1.376 177.888 176.600 -0.147 0.000 1.047 208 K CA 0.117 56.344 56.287 -0.099 0.000 0.937 208 K CB -0.070 32.377 32.500 -0.088 0.000 1.225 208 K HN 1.154 nan 8.250 nan 0.000 0.506 209 A N -0.308 122.424 122.820 -0.146 0.000 2.363 209 A HA 0.265 4.585 4.320 0.000 0.000 0.291 209 A C 1.441 178.864 177.584 -0.269 0.000 1.210 209 A CA 1.399 53.329 52.037 -0.179 0.000 0.892 209 A CB -1.198 17.710 19.000 -0.153 0.000 1.121 209 A HN 0.870 nan 8.150 nan 0.000 0.522 210 G N -1.038 107.582 108.800 -0.300 0.000 2.530 210 G HA2 -0.428 3.532 3.960 0.000 0.000 0.247 210 G HA3 -0.428 3.532 3.960 0.000 0.000 0.247 210 G C 1.425 175.835 174.900 -0.817 0.000 1.067 210 G CA 1.546 46.358 45.100 -0.480 0.000 0.650 210 G HN 0.935 nan 8.290 nan 0.000 0.531 211 R N 1.200 121.283 120.500 -0.696 0.000 2.073 211 R HA -0.025 4.315 4.340 0.000 0.000 0.234 211 R C 3.166 179.214 176.300 -0.420 0.000 1.134 211 R CA 2.347 57.954 56.100 -0.821 0.000 0.952 211 R CB -0.386 29.707 30.300 -0.345 0.000 0.850 211 R HN 0.740 nan 8.270 nan 0.000 0.433 212 S N 0.375 115.929 115.700 -0.243 0.000 2.402 212 S HA -0.170 4.300 4.470 0.000 0.000 0.233 212 S C 1.837 176.409 174.600 -0.047 0.000 1.030 212 S CA 0.904 59.046 58.200 -0.097 0.000 1.003 212 S CB -0.310 62.835 63.200 -0.091 0.000 0.813 212 S HN 0.273 nan 8.310 nan 0.000 0.477 213 R N 0.505 120.923 120.500 -0.136 0.000 2.115 213 R HA 0.060 4.400 4.340 0.000 0.000 0.230 213 R C 1.861 178.294 176.300 0.222 0.000 1.111 213 R CA 1.059 57.151 56.100 -0.013 0.000 0.976 213 R CB -1.077 29.164 30.300 -0.099 0.000 0.870 213 R HN 0.719 nan 8.270 nan 0.000 0.445 214 W N 0.832 122.156 121.300 0.040 0.000 2.436 214 W HA -0.192 4.468 4.660 0.000 0.000 0.261 214 W C 0.778 177.338 176.519 0.068 0.000 1.222 214 W CA -0.095 57.286 57.345 0.061 0.000 1.191 214 W CB 0.121 29.600 29.460 0.032 0.000 1.132 214 W HN 0.071 nan 8.180 nan 0.000 0.596 215 L N -2.096 119.295 121.223 0.281 0.000 2.775 215 L HA 0.449 4.789 4.340 0.000 0.000 0.175 215 L C 0.995 177.951 176.870 0.143 0.000 1.110 215 L CA 0.609 55.562 54.840 0.188 0.000 0.862 215 L CB -0.856 41.293 42.059 0.151 0.000 1.381 215 L HN -0.278 nan 8.230 nan 0.000 0.499 216 G N -0.156 108.711 108.800 0.112 0.000 2.687 216 G HA2 0.512 4.472 3.960 0.000 0.000 0.301 216 G HA3 0.512 4.472 3.960 0.000 0.000 0.301 216 G C -0.934 174.013 174.900 0.078 0.000 1.416 216 G CA -0.603 44.557 45.100 0.100 0.000 1.005 216 G HN 0.047 nan 8.290 nan 0.000 0.509 217 R N 0.735 121.290 120.500 0.091 0.000 2.531 217 R HA -0.115 4.225 4.340 0.000 0.000 0.273 217 R C 0.762 177.077 176.300 0.026 0.000 0.974 217 R CA 0.477 56.623 56.100 0.076 0.000 1.088 217 R CB 0.280 30.652 30.300 0.120 0.000 0.880 217 R HN 0.704 nan 8.270 nan 0.000 0.426 218 K N 3.777 124.165 120.400 -0.019 0.000 2.579 218 K HA -0.066 4.254 4.320 0.000 0.000 0.277 218 K C -2.484 173.983 176.600 -0.222 0.000 0.985 218 K CA -0.190 56.031 56.287 -0.110 0.000 1.088 218 K CB -0.108 32.330 32.500 -0.102 0.000 0.836 218 K HN 0.251 nan 8.250 nan 0.000 0.487 219 P HA -0.021 nan 4.420 nan 0.000 0.288 219 P C -0.556 176.172 177.300 -0.954 0.000 1.291 219 P CA -0.180 62.644 63.100 -0.459 0.000 0.766 219 P CB 0.057 31.585 31.700 -0.288 0.000 1.242 220 H N -1.157 117.376 119.070 -0.894 0.000 3.152 220 H HA -0.090 4.466 4.556 -0.000 0.000 0.352 220 H C -0.175 174.838 175.328 -0.526 0.000 1.172 220 H CA 0.297 55.847 56.048 -0.830 0.000 1.351 220 H CB -0.469 29.152 29.762 -0.235 0.000 1.258 220 H HN 0.301 nan 8.280 nan 0.000 0.600 221 Q N 1.651 121.385 119.800 -0.110 0.000 2.490 221 Q HA 0.258 4.598 4.340 0.000 0.000 0.255 221 Q C -0.694 175.315 176.000 0.015 0.000 0.997 221 Q CA -0.542 55.243 55.803 -0.030 0.000 0.709 221 Q CB 0.702 29.514 28.738 0.122 0.000 1.255 221 Q HN 0.592 nan 8.270 nan 0.000 0.486 222 R N 1.353 121.848 120.500 -0.009 0.000 2.547 222 R HA -0.048 4.292 4.340 0.000 0.000 0.269 222 R C 0.831 177.096 176.300 -0.058 0.000 0.968 222 R CA 1.291 57.394 56.100 0.005 0.000 1.101 222 R CB 0.410 30.719 30.300 0.015 0.000 0.898 222 R HN 0.883 nan 8.270 nan 0.000 0.416 223 G N 0.028 108.744 108.800 -0.139 0.000 3.126 223 G HA2 -0.086 3.874 3.960 0.000 0.000 0.224 223 G HA3 -0.086 3.874 3.960 0.000 0.000 0.224 223 G C 0.932 175.837 174.900 0.009 0.000 1.142 223 G CA 0.042 44.936 45.100 -0.344 0.000 0.759 223 G HN 0.614 nan 8.290 nan 0.000 0.550 224 S N -0.504 115.251 115.700 0.091 0.000 2.593 224 S HA 0.424 4.894 4.470 0.000 0.000 0.217 224 S C 1.530 176.169 174.600 0.065 0.000 0.966 224 S CA 0.537 58.809 58.200 0.119 0.000 0.914 224 S CB 0.534 63.778 63.200 0.074 0.000 0.776 224 S HN 0.406 nan 8.310 nan 0.000 0.523 225 A N 0.475 123.317 122.820 0.038 0.000 2.637 225 A HA 0.695 5.015 4.320 0.000 0.000 0.293 225 A C 0.372 177.970 177.584 0.024 0.000 1.216 225 A CA -0.548 51.503 52.037 0.024 0.000 0.956 225 A CB -0.069 18.935 19.000 0.007 0.000 1.174 225 A HN 0.468 nan 8.150 nan 0.000 0.525 226 M N -0.732 118.892 119.600 0.040 0.000 2.424 226 M HA 0.447 4.927 4.480 0.000 0.000 0.243 226 M C -0.633 175.710 176.300 0.071 0.000 0.874 226 M CA -0.728 54.601 55.300 0.048 0.000 1.442 226 M CB 0.862 33.485 32.600 0.039 0.000 1.345 226 M HN 0.207 nan 8.290 nan 0.000 0.767 227 N N -0.377 118.374 118.700 0.085 0.000 2.262 227 N HA 0.337 5.077 4.740 0.000 0.000 0.295 227 N C -2.346 173.217 175.510 0.088 0.000 1.161 227 N CA -1.274 51.822 53.050 0.077 0.000 0.767 227 N CB 1.995 40.514 38.487 0.054 0.000 1.499 227 N HN 0.089 nan 8.380 nan 0.000 0.476 228 P HA -0.220 nan 4.420 nan 0.000 0.219 228 P C 1.419 178.750 177.300 0.052 0.000 1.158 228 P CA 1.557 64.693 63.100 0.060 0.000 0.895 228 P CB 0.317 32.043 31.700 0.042 0.000 0.792 229 V N -0.256 119.685 119.914 0.045 0.000 2.261 229 V HA -0.238 3.882 4.120 0.000 0.000 0.246 229 V C 1.859 177.982 176.094 0.048 0.000 1.047 229 V CA 2.383 64.706 62.300 0.037 0.000 1.015 229 V CB -1.587 30.255 31.823 0.031 0.000 0.642 229 V HN 0.088 nan 8.190 nan 0.000 0.446 230 D N -0.824 119.616 120.400 0.067 0.000 2.183 230 D HA 0.019 4.659 4.640 0.000 0.000 0.203 230 D C 0.856 177.246 176.300 0.151 0.000 0.969 230 D CA 1.478 55.529 54.000 0.086 0.000 0.842 230 D CB -0.055 40.792 40.800 0.079 0.000 0.957 230 D HN 0.777 nan 8.370 nan 0.000 0.484 231 H N -2.154 116.928 119.070 0.020 0.000 3.155 231 H HA 0.161 4.717 4.556 -0.000 0.000 0.328 231 H C -2.315 173.030 175.328 0.027 0.000 1.059 231 H CA -1.000 55.053 56.048 0.008 0.000 1.378 231 H CB 1.784 31.546 29.762 -0.000 0.000 1.998 231 H HN -0.330 nan 8.280 nan 0.000 0.480 232 P HA -0.277 nan 4.420 nan 0.000 0.222 232 P C 0.679 178.056 177.300 0.129 0.000 1.154 232 P CA 1.988 64.995 63.100 -0.155 0.000 0.874 232 P CB -0.001 31.508 31.700 -0.319 0.000 0.787 233 H N -1.840 117.341 119.070 0.186 0.000 2.495 233 H HA 0.080 4.636 4.556 -0.000 0.000 0.287 233 H C 1.610 177.049 175.328 0.185 0.000 1.033 233 H CA -0.182 56.015 56.048 0.248 0.000 1.307 233 H CB -0.311 29.664 29.762 0.356 0.000 1.401 233 H HN 0.170 nan 8.280 nan 0.000 0.555 234 G N 0.212 109.209 108.800 0.329 0.000 2.608 234 G HA2 0.178 4.138 3.960 0.000 0.000 0.291 234 G HA3 0.178 4.138 3.960 0.000 0.000 0.291 234 G C 0.684 175.653 174.900 0.114 0.000 1.306 234 G CA 0.114 45.323 45.100 0.182 0.000 1.085 234 G HN 0.612 nan 8.290 nan 0.000 0.619 235 G N -1.560 107.288 108.800 0.079 0.000 2.601 235 G HA2 0.426 4.386 3.960 0.000 0.000 0.261 235 G HA3 0.426 4.386 3.960 0.000 0.000 0.261 235 G C 1.004 175.931 174.900 0.045 0.000 1.289 235 G CA 0.841 45.974 45.100 0.055 0.000 0.920 235 G HN 2.934 nan 8.290 nan 0.000 0.571 236 G N -1.217 107.603 108.800 0.034 0.000 2.854 236 G HA2 0.251 4.211 3.960 0.000 0.000 0.686 236 G HA3 0.251 4.211 3.960 0.000 0.000 0.686 236 G C 0.060 174.972 174.900 0.021 0.000 1.202 236 G CA 1.034 46.149 45.100 0.024 0.000 0.878 236 G HN 1.688 nan 8.290 nan 0.000 0.583 237 E N 1.986 122.195 120.200 0.015 0.000 2.341 237 E HA 0.485 4.835 4.350 0.000 0.000 0.279 237 E C 1.242 177.848 176.600 0.010 0.000 1.395 237 E CA 0.586 56.994 56.400 0.012 0.000 1.648 237 E CB -0.747 28.959 29.700 0.010 0.000 1.524 237 E HN 1.462 nan 8.360 nan 0.000 0.462 238 G N 1.843 110.649 108.800 0.010 0.000 2.401 238 G HA2 0.044 4.004 3.960 0.000 0.000 0.068 238 G HA3 0.044 4.004 3.960 0.000 0.000 0.068 238 G C -0.854 174.050 174.900 0.007 0.000 0.911 238 G CA -0.847 44.257 45.100 0.007 0.000 1.242 238 G HN 0.207 nan 8.290 nan 0.000 0.504 239 R N 2.016 122.518 120.500 0.003 0.000 2.576 239 R HA 0.478 4.818 4.340 0.000 0.000 0.283 239 R C 0.315 176.612 176.300 -0.006 0.000 1.493 239 R CA 0.117 56.217 56.100 0.001 0.000 1.170 239 R CB 1.392 31.692 30.300 -0.001 0.000 1.189 239 R HN 0.740 nan 8.270 nan 0.000 0.542 240 T N -1.377 113.174 114.554 -0.006 0.000 2.718 240 T HA 0.278 4.628 4.350 0.000 0.000 0.377 240 T C 1.108 175.778 174.700 -0.050 0.000 1.072 240 T CA 0.407 62.495 62.100 -0.020 0.000 1.065 240 T CB 0.455 69.317 68.868 -0.010 0.000 1.194 240 T HN 0.695 nan 8.240 nan 0.000 0.517 241 G N -1.158 107.593 108.800 -0.082 0.000 3.669 241 G HA2 0.496 4.456 3.960 0.000 0.000 0.230 241 G HA3 0.496 4.456 3.960 0.000 0.000 0.230 241 G C -0.487 174.352 174.900 -0.103 0.000 2.671 241 G CA -0.183 44.846 45.100 -0.119 0.000 0.975 241 G HN 1.059 nan 8.290 nan 0.000 0.448 242 A N -0.528 122.232 122.820 -0.100 0.000 2.374 242 A HA 0.982 5.302 4.320 0.000 0.000 0.305 242 A C 1.044 178.626 177.584 -0.004 0.000 1.053 242 A CA 0.460 52.473 52.037 -0.040 0.000 0.726 242 A CB 1.463 20.456 19.000 -0.013 0.000 1.229 242 A HN 2.061 nan 8.150 nan 0.000 0.431 243 G N 1.374 110.188 108.800 0.025 0.000 2.424 243 G HA2 -0.115 3.845 3.960 0.000 0.000 0.207 243 G HA3 -0.115 3.845 3.960 0.000 0.000 0.207 243 G C 0.277 175.249 174.900 0.119 0.000 1.061 243 G CA 0.194 45.336 45.100 0.070 0.000 0.657 243 G HN 1.803 nan 8.290 nan 0.000 0.508 244 R N -0.958 119.647 120.500 0.175 0.000 2.865 244 R HA 0.069 4.409 4.340 0.000 0.000 0.269 244 R C 0.115 176.559 176.300 0.240 0.000 0.915 244 R CA 1.217 57.470 56.100 0.255 0.000 0.715 244 R CB -2.355 28.024 30.300 0.132 0.000 1.735 244 R HN 1.922 nan 8.270 nan 0.000 0.506 245 V N -1.628 118.455 119.914 0.282 0.000 2.962 245 V HA 0.941 5.061 4.120 0.000 0.000 0.313 245 V C -2.050 174.014 176.094 -0.050 0.000 1.099 245 V CA -2.498 59.858 62.300 0.093 0.000 0.971 245 V CB 3.018 34.865 31.823 0.040 0.000 1.028 245 V HN 0.253 nan 8.190 nan 0.000 0.430 246 P HA 0.226 nan 4.420 nan 0.000 0.289 246 P C 1.361 178.596 177.300 -0.108 0.000 1.299 246 P CA 0.558 63.646 63.100 -0.020 0.000 0.766 246 P CB 1.140 32.850 31.700 0.017 0.000 1.226 247 V N -2.388 117.558 119.914 0.053 0.000 2.277 247 V HA -0.170 3.950 4.120 0.000 0.000 0.253 247 V C 1.380 177.414 176.094 -0.100 0.000 1.067 247 V CA 2.568 64.918 62.300 0.084 0.000 1.047 247 V CB -2.569 29.347 31.823 0.155 0.000 0.649 247 V HN 0.804 nan 8.190 nan 0.000 0.447 248 T N -1.788 112.747 114.554 -0.033 0.000 2.888 248 T HA 0.600 4.950 4.350 0.000 0.000 0.283 248 T C -2.719 171.984 174.700 0.005 0.000 1.013 248 T CA -1.824 60.269 62.100 -0.011 0.000 0.938 248 T CB 1.383 70.276 68.868 0.042 0.000 1.298 248 T HN 0.496 nan 8.240 nan 0.000 0.580 249 P HA 0.226 nan 4.420 nan 0.000 0.294 249 P C -0.757 176.669 177.300 0.209 0.000 1.294 249 P CA -0.268 62.871 63.100 0.066 0.000 0.827 249 P CB 1.240 32.946 31.700 0.009 0.000 0.992 250 W N 3.033 124.316 121.300 -0.028 0.000 2.847 250 W HA 0.108 4.768 4.660 0.000 0.000 0.145 250 W C -0.405 176.112 176.519 -0.003 0.000 0.680 250 W CA 1.737 59.074 57.345 -0.014 0.000 1.180 250 W CB -0.529 28.923 29.460 -0.013 0.000 0.522 250 W HN 0.833 nan 8.180 nan 0.000 0.813 251 G N 2.043 111.046 108.800 0.338 0.000 2.515 251 G HA2 0.015 3.975 3.960 0.000 0.000 0.686 251 G HA3 0.015 3.975 3.960 0.000 0.000 0.686 251 G C -0.177 174.814 174.900 0.152 0.000 1.274 251 G CA 0.040 45.274 45.100 0.223 0.000 0.874 251 G HN 0.103 nan 8.290 nan 0.000 0.631 252 K N -0.352 120.108 120.400 0.100 0.000 2.485 252 K HA 0.281 4.601 4.320 0.000 0.000 0.200 252 K C -1.832 174.791 176.600 0.038 0.000 1.352 252 K CA 0.532 56.843 56.287 0.040 0.000 0.953 252 K CB 0.019 32.542 32.500 0.039 0.000 1.387 252 K HN 0.576 nan 8.250 nan 0.000 0.512 253 P HA 0.018 nan 4.420 nan 0.000 0.271 253 P C -0.736 176.595 177.300 0.051 0.000 1.220 253 P CA 0.607 63.736 63.100 0.047 0.000 0.768 253 P CB 0.687 32.418 31.700 0.051 0.000 0.848 254 T N -0.064 114.513 114.554 0.038 0.000 3.290 254 T HA -0.227 4.123 4.350 0.000 0.000 0.422 254 T C -0.084 174.655 174.700 0.064 0.000 0.771 254 T CA 0.799 62.925 62.100 0.042 0.000 2.100 254 T CB -2.131 66.760 68.868 0.039 0.000 1.676 254 T HN 0.644 nan 8.240 nan 0.000 0.613 255 K N 1.052 121.493 120.400 0.069 0.000 2.621 255 K HA 0.496 4.816 4.320 0.000 0.000 0.233 255 K C 0.956 177.607 176.600 0.084 0.000 0.972 255 K CA -0.490 55.875 56.287 0.129 0.000 0.988 255 K CB 1.672 34.306 32.500 0.223 0.000 1.187 255 K HN 0.542 nan 8.250 nan 0.000 0.471 256 G N 1.919 110.770 108.800 0.086 0.000 2.414 256 G HA2 0.058 4.018 3.960 0.000 0.000 0.236 256 G HA3 0.058 4.018 3.960 0.000 0.000 0.236 256 G C 0.650 175.583 174.900 0.056 0.000 1.293 256 G CA -0.209 44.921 45.100 0.049 0.000 0.869 256 G HN 0.586 nan 8.290 nan 0.000 0.556 257 L N 0.721 121.930 121.223 -0.022 0.000 2.672 257 L HA 0.242 4.582 4.340 0.000 0.000 0.236 257 L C 1.641 178.510 176.870 -0.003 0.000 1.092 257 L CA -0.077 54.726 54.840 -0.062 0.000 0.887 257 L CB 0.020 41.945 42.059 -0.223 0.000 1.168 257 L HN 0.477 nan 8.230 nan 0.000 0.502 258 K N 1.487 121.888 120.400 0.003 0.000 2.436 258 K HA 0.059 4.379 4.320 0.000 0.000 0.275 258 K C 0.427 177.048 176.600 0.035 0.000 0.999 258 K CA 0.182 56.475 56.287 0.011 0.000 0.980 258 K CB 0.870 33.372 32.500 0.004 0.000 0.919 258 K HN 0.047 nan 8.250 nan 0.000 0.484 259 T N 0.990 115.563 114.554 0.032 0.000 2.893 259 T HA 0.343 4.693 4.350 0.000 0.000 0.281 259 T C 0.025 174.737 174.700 0.020 0.000 1.027 259 T CA -0.837 61.286 62.100 0.038 0.000 0.953 259 T CB 0.807 69.701 68.868 0.043 0.000 1.434 259 T HN 0.490 nan 8.240 nan 0.000 0.597 260 R N 2.065 122.576 120.500 0.018 0.000 2.235 260 R HA 0.406 4.746 4.340 0.000 0.000 0.338 260 R C 0.263 176.564 176.300 0.002 0.000 1.087 260 R CA -0.288 55.816 56.100 0.006 0.000 0.948 260 R CB 0.305 30.608 30.300 0.005 0.000 1.099 260 R HN 0.757 nan 8.270 nan 0.000 0.483 261 R N 0.576 121.074 120.500 -0.002 0.000 2.810 261 R HA 0.372 4.712 4.340 0.000 0.000 0.266 261 R C 0.236 176.531 176.300 -0.009 0.000 1.061 261 R CA -0.993 55.105 56.100 -0.004 0.000 0.943 261 R CB 1.011 31.311 30.300 -0.000 0.000 1.237 261 R HN 0.067 nan 8.270 nan 0.000 0.459 262 K N 0.390 120.785 120.400 -0.008 0.000 2.015 262 K HA -0.126 4.194 4.320 0.000 0.000 0.216 262 K C 1.686 178.280 176.600 -0.010 0.000 1.052 262 K CA 1.794 58.075 56.287 -0.011 0.000 0.937 262 K CB -0.199 32.296 32.500 -0.008 0.000 0.719 262 K HN 0.373 nan 8.250 nan 0.000 0.446 263 R N 1.386 121.884 120.500 -0.004 0.000 2.316 263 R HA -0.124 4.216 4.340 0.000 0.000 0.232 263 R C 1.930 178.227 176.300 -0.005 0.000 1.137 263 R CA 0.982 57.083 56.100 0.001 0.000 1.012 263 R CB -0.342 29.961 30.300 0.004 0.000 0.859 263 R HN 0.141 nan 8.270 nan 0.000 0.474 264 K N 0.667 121.059 120.400 -0.013 0.000 2.001 264 K HA -0.095 4.225 4.320 0.000 0.000 0.208 264 K C 2.029 178.608 176.600 -0.035 0.000 1.048 264 K CA 2.208 58.482 56.287 -0.023 0.000 0.932 264 K CB -0.573 31.914 32.500 -0.022 0.000 0.715 264 K HN 0.302 nan 8.250 nan 0.000 0.437 265 T N -2.657 111.876 114.554 -0.036 0.000 2.904 265 T HA -0.037 4.313 4.350 0.000 0.000 0.267 265 T C 1.881 176.553 174.700 -0.046 0.000 1.059 265 T CA 1.344 63.415 62.100 -0.048 0.000 1.137 265 T CB -0.455 68.384 68.868 -0.049 0.000 0.879 265 T HN 0.094 nan 8.240 nan 0.000 0.467 266 S N 1.222 116.905 115.700 -0.028 0.000 2.851 266 S HA 0.130 4.600 4.470 0.000 0.000 0.227 266 S C -0.126 174.487 174.600 0.021 0.000 0.958 266 S CA -0.490 57.707 58.200 -0.004 0.000 0.990 266 S CB -0.798 62.419 63.200 0.028 0.000 0.790 266 S HN 0.545 nan 8.310 nan 0.000 0.509 267 D N 0.609 121.005 120.400 -0.008 0.000 2.547 267 D HA 0.448 5.088 4.640 0.000 0.000 0.231 267 D C -0.969 175.302 176.300 -0.049 0.000 1.099 267 D CA -0.507 53.491 54.000 -0.004 0.000 0.901 267 D CB 1.343 42.135 40.800 -0.014 0.000 1.478 267 D HN 0.055 nan 8.370 nan 0.000 0.471 268 R N 2.087 122.576 120.500 -0.020 0.000 2.510 268 R HA 0.301 4.641 4.340 0.000 0.000 0.287 268 R C -0.967 175.333 176.300 -0.001 0.000 1.084 268 R CA -0.706 55.303 56.100 -0.152 0.000 0.934 268 R CB 0.439 30.807 30.300 0.113 0.000 1.201 268 R HN 0.562 nan 8.270 nan 0.000 0.431 269 F N 2.045 122.001 119.950 0.011 0.000 2.205 269 F HA -0.247 4.280 4.527 0.000 0.000 0.442 269 F C 1.321 177.127 175.800 0.010 0.000 1.197 269 F CA 0.155 58.162 58.000 0.011 0.000 1.444 269 F CB -1.431 37.576 39.000 0.011 0.000 2.233 269 F HN 0.582 nan 8.300 nan 0.000 0.749 270 I N -1.289 119.321 120.570 0.066 0.000 2.404 270 I HA 0.083 4.253 4.170 0.000 0.000 0.231 270 I C 1.096 177.255 176.117 0.069 0.000 1.064 270 I CA -0.054 61.278 61.300 0.052 0.000 1.383 270 I CB -0.690 37.318 38.000 0.014 0.000 1.171 270 I HN 0.034 nan 8.210 nan 0.000 0.422 271 V N 3.303 123.251 119.914 0.057 0.000 2.780 271 V HA -0.021 4.099 4.120 0.000 0.000 0.301 271 V C 0.744 176.881 176.094 0.071 0.000 1.168 271 V CA 1.188 63.520 62.300 0.055 0.000 1.305 271 V CB -1.693 30.161 31.823 0.052 0.000 0.858 271 V HN 1.025 nan 8.190 nan 0.000 0.502 272 T N 0.000 114.585 114.554 0.051 0.000 3.816 272 T HA 0.000 4.350 4.350 0.000 0.000 0.228 272 T CA 0.000 62.128 62.100 0.047 0.000 1.349 272 T CB 0.000 68.897 68.868 0.049 0.000 0.612 272 T HN 0.000 nan 8.240 nan 0.000 0.658