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 3ds6_1_C DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.618 176.600 0.030 0.000 1.382 4 E CA 0.000 56.413 56.400 0.023 0.000 0.976 4 E CB 0.000 29.718 29.700 0.030 0.000 0.812 5 R N 3.254 123.788 120.500 0.056 0.000 2.585 5 R HA 0.148 4.488 4.340 0.001 0.000 0.275 5 R C -1.909 174.429 176.300 0.064 0.000 1.018 5 R CA -0.574 55.583 56.100 0.094 0.000 1.072 5 R CB 0.490 30.868 30.300 0.131 0.000 0.953 5 R HN 0.100 nan 8.270 nan 0.000 0.419 6 P HA 0.171 nan 4.420 nan 0.000 0.302 6 P C -1.071 176.213 177.300 -0.026 0.000 1.307 6 P CA -0.475 62.562 63.100 -0.104 0.000 0.754 6 P CB 0.666 32.174 31.700 -0.320 0.000 1.298 7 T N -2.417 112.078 114.554 -0.099 0.000 2.797 7 T HA 0.617 4.968 4.350 0.001 0.000 0.279 7 T C -0.391 174.317 174.700 0.014 0.000 0.991 7 T CA -0.498 61.641 62.100 0.064 0.000 0.979 7 T CB 0.069 68.968 68.868 0.051 0.000 0.943 7 T HN 0.089 nan 8.240 nan 0.000 0.444 8 F N 1.906 121.876 119.950 0.033 0.000 2.457 8 F HA 0.722 5.249 4.527 0.001 0.000 0.330 8 F C -0.072 175.840 175.800 0.187 0.000 1.069 8 F CA -1.190 56.845 58.000 0.059 0.000 1.009 8 F CB 1.154 40.127 39.000 -0.045 0.000 1.276 8 F HN 0.784 nan 8.300 nan 0.000 0.492 9 Y N -1.529 118.892 120.300 0.202 0.000 2.581 9 Y HA 0.867 5.417 4.550 0.001 0.000 0.345 9 Y C -1.116 174.882 175.900 0.163 0.000 1.036 9 Y CA -2.067 56.118 58.100 0.140 0.000 1.042 9 Y CB 1.133 39.646 38.460 0.089 0.000 1.289 9 Y HN 0.528 nan 8.280 nan 0.000 0.471 10 R N 1.445 122.053 120.500 0.180 0.000 2.828 10 R HA 0.749 5.090 4.340 0.001 0.000 0.264 10 R C -1.309 175.072 176.300 0.134 0.000 1.022 10 R CA -1.022 55.138 56.100 0.100 0.000 1.021 10 R CB 2.016 32.386 30.300 0.116 0.000 1.163 10 R HN 0.907 nan 8.270 nan 0.000 0.494 11 Q N -0.452 119.419 119.800 0.120 0.000 2.903 11 Q HA 0.146 4.487 4.340 0.001 0.000 0.277 11 Q C -1.765 174.295 176.000 0.100 0.000 0.933 11 Q CA -0.897 54.972 55.803 0.111 0.000 0.822 11 Q CB 1.253 30.059 28.738 0.115 0.000 1.693 11 Q HN 0.609 nan 8.270 nan 0.000 0.447 12 E N 1.770 122.005 120.200 0.059 0.000 2.227 12 E HA 0.617 4.967 4.350 0.001 0.000 0.282 12 E C -1.409 175.153 176.600 -0.063 0.000 1.015 12 E CA -0.541 55.882 56.400 0.038 0.000 0.823 12 E CB 0.994 30.716 29.700 0.037 0.000 1.081 12 E HN 0.505 nan 8.360 nan 0.000 0.396 13 L N 4.093 125.220 121.223 -0.161 0.000 2.464 13 L HA 0.314 4.655 4.340 0.001 0.000 0.266 13 L C -0.138 176.559 176.870 -0.288 0.000 0.965 13 L CA -0.638 53.967 54.840 -0.391 0.000 0.833 13 L CB 1.771 43.268 42.059 -0.937 0.000 1.296 13 L HN 0.796 nan 8.230 nan 0.000 0.405 14 N N 2.752 121.344 118.700 -0.180 0.000 2.740 14 N HA -0.206 4.534 4.740 0.001 0.000 0.248 14 N C -0.233 175.292 175.510 0.025 0.000 1.062 14 N CA 0.427 53.445 53.050 -0.053 0.000 0.704 14 N CB -0.376 38.113 38.487 0.004 0.000 0.968 14 N HN 0.597 nan 8.380 nan 0.000 0.547 15 K N -3.349 117.058 120.400 0.013 0.000 3.446 15 K HA -0.184 4.136 4.320 0.001 0.000 0.312 15 K C 0.113 176.757 176.600 0.074 0.000 1.329 15 K CA 1.946 58.255 56.287 0.036 0.000 0.935 15 K CB -2.330 30.187 32.500 0.029 0.000 1.281 15 K HN 0.783 nan 8.250 nan 0.000 0.457 16 T N -2.655 111.976 114.554 0.129 0.000 2.883 16 T HA 0.726 5.077 4.350 0.001 0.000 0.301 16 T C 0.176 175.039 174.700 0.272 0.000 1.158 16 T CA -1.016 61.196 62.100 0.186 0.000 1.007 16 T CB 2.049 71.043 68.868 0.209 0.000 1.186 16 T HN 0.088 nan 8.240 nan 0.000 0.499 17 I N 2.120 122.827 120.570 0.229 0.000 2.347 17 I HA 0.214 4.384 4.170 0.001 0.000 0.294 17 I C -0.597 175.740 176.117 0.368 0.000 1.090 17 I CA -0.361 61.085 61.300 0.243 0.000 1.314 17 I CB 0.060 38.150 38.000 0.150 0.000 1.423 17 I HN 0.521 nan 8.210 nan 0.000 0.503 18 W N 6.070 127.429 121.300 0.099 0.000 2.358 18 W HA 0.266 4.926 4.660 0.000 0.000 0.307 18 W C 0.631 177.200 176.519 0.084 0.000 1.203 18 W CA -0.630 56.825 57.345 0.183 0.000 1.279 18 W CB 0.400 29.964 29.460 0.172 0.000 1.264 18 W HN 0.404 nan 8.180 nan 0.000 0.474 19 E N 3.724 124.070 120.200 0.243 0.000 2.081 19 E HA 0.463 4.814 4.350 0.001 0.000 0.276 19 E C -0.933 175.669 176.600 0.004 0.000 0.950 19 E CA -0.477 55.963 56.400 0.067 0.000 0.776 19 E CB 0.772 30.496 29.700 0.040 0.000 1.094 19 E HN 0.308 nan 8.360 nan 0.000 0.402 20 V N 1.378 121.271 119.914 -0.036 0.000 3.102 20 V HA 0.704 4.824 4.120 0.001 0.000 0.312 20 V C -2.800 173.152 176.094 -0.237 0.000 1.135 20 V CA -2.904 59.358 62.300 -0.062 0.000 1.022 20 V CB 1.662 33.475 31.823 -0.017 0.000 1.056 20 V HN 0.553 nan 8.190 nan 0.000 0.436 21 P HA 0.133 nan 4.420 nan 0.000 0.267 21 P C 0.612 177.742 177.300 -0.284 0.000 1.200 21 P CA 0.312 62.828 63.100 -0.973 0.000 0.772 21 P CB 0.519 31.568 31.700 -1.085 0.000 0.855 22 E N 3.233 123.309 120.200 -0.207 0.000 2.153 22 E HA -0.244 4.106 4.350 0.001 0.000 0.194 22 E C 1.751 178.280 176.600 -0.118 0.000 0.988 22 E CA 0.784 57.161 56.400 -0.039 0.000 0.811 22 E CB 0.025 29.654 29.700 -0.117 0.000 0.746 22 E HN 0.346 nan 8.360 nan 0.000 0.466 23 R N -0.361 119.946 120.500 -0.321 0.000 2.139 23 R HA -0.169 4.171 4.340 0.001 0.000 0.243 23 R C 0.126 176.239 176.300 -0.312 0.000 1.145 23 R CA 1.052 56.920 56.100 -0.386 0.000 0.976 23 R CB -0.751 29.186 30.300 -0.605 0.000 0.866 23 R HN 0.065 nan 8.270 nan 0.000 0.449 24 Y N 2.150 122.483 120.300 0.055 0.000 2.383 24 Y HA 0.303 4.853 4.550 0.001 0.000 0.344 24 Y C 0.379 176.429 175.900 0.249 0.000 0.986 24 Y CA -0.721 57.466 58.100 0.144 0.000 1.175 24 Y CB 0.752 39.289 38.460 0.127 0.000 1.152 24 Y HN 0.035 nan 8.280 nan 0.000 0.511 25 Q N 1.490 121.530 119.800 0.400 0.000 2.445 25 Q HA 0.342 4.682 4.340 0.001 0.000 0.281 25 Q C -0.124 176.038 176.000 0.270 0.000 1.101 25 Q CA -0.969 55.019 55.803 0.308 0.000 0.833 25 Q CB 1.480 30.327 28.738 0.182 0.000 1.416 25 Q HN 0.687 nan 8.270 nan 0.000 0.451 26 N N 0.284 119.093 118.700 0.182 0.000 2.714 26 N HA -0.192 4.549 4.740 0.001 0.000 0.252 26 N C -0.447 175.142 175.510 0.132 0.000 1.014 26 N CA 0.451 53.576 53.050 0.124 0.000 0.735 26 N CB -1.158 37.377 38.487 0.081 0.000 0.924 26 N HN 0.471 nan 8.380 nan 0.000 0.540 27 L N 0.084 121.396 121.223 0.148 0.000 2.506 27 L HA 0.129 4.469 4.340 0.001 0.000 0.281 27 L C 0.920 177.791 176.870 0.002 0.000 1.228 27 L CA 1.074 55.965 54.840 0.085 0.000 0.850 27 L CB 0.857 42.953 42.059 0.062 0.000 1.110 27 L HN 0.356 nan 8.230 nan 0.000 0.496 28 S N 4.795 120.471 115.700 -0.040 0.000 2.652 28 S HA 0.425 4.895 4.470 0.001 0.000 0.273 28 S C -2.587 171.960 174.600 -0.088 0.000 1.172 28 S CA -0.993 57.171 58.200 -0.061 0.000 1.009 28 S CB 1.838 65.031 63.200 -0.010 0.000 1.094 28 S HN 0.371 nan 8.310 nan 0.000 0.471 29 P HA 0.270 nan 4.420 nan 0.000 0.268 29 P C -0.426 176.847 177.300 -0.045 0.000 1.208 29 P CA -0.090 62.940 63.100 -0.117 0.000 0.777 29 P CB 0.626 32.245 31.700 -0.135 0.000 0.875 30 V N -3.561 116.346 119.914 -0.012 0.000 3.204 30 V HA 0.761 4.882 4.120 0.001 0.000 0.298 30 V C 0.616 176.746 176.094 0.061 0.000 1.328 30 V CA -0.117 62.193 62.300 0.017 0.000 1.035 30 V CB 0.967 32.797 31.823 0.012 0.000 1.095 30 V HN 0.818 nan 8.190 nan 0.000 0.442 31 G N 1.125 109.979 108.800 0.090 0.000 2.217 31 G HA2 -0.183 3.778 3.960 0.001 0.000 0.246 31 G HA3 -0.183 3.778 3.960 0.001 0.000 0.246 31 G C 1.040 176.008 174.900 0.113 0.000 0.990 31 G CA 1.367 46.582 45.100 0.192 0.000 0.627 31 G HN 2.615 nan 8.290 nan 0.000 0.522 32 S N -1.821 113.910 115.700 0.052 0.000 3.270 32 S HA 0.092 4.563 4.470 0.001 0.000 0.293 32 S C 2.593 177.187 174.600 -0.010 0.000 1.278 32 S CA 2.163 60.370 58.200 0.011 0.000 1.038 32 S CB -1.265 61.935 63.200 -0.001 0.000 1.218 32 S HN 2.890 nan 8.310 nan 0.000 0.659 33 G N -0.680 108.124 108.800 0.006 0.000 2.175 33 G HA2 -0.027 3.934 3.960 0.001 0.000 0.244 33 G HA3 -0.027 3.934 3.960 0.001 0.000 0.244 33 G C 0.824 175.661 174.900 -0.104 0.000 0.982 33 G CA 0.942 46.027 45.100 -0.025 0.000 0.641 33 G HN 1.857 nan 8.290 nan 0.000 0.527 34 A N -0.902 121.804 122.820 -0.190 0.000 2.239 34 A HA 0.528 4.849 4.320 0.001 0.000 0.209 34 A C 1.235 178.303 177.584 -0.860 0.000 1.171 34 A CA 1.712 53.447 52.037 -0.504 0.000 0.768 34 A CB -0.274 18.354 19.000 -0.620 0.000 0.790 34 A HN 0.915 nan 8.150 nan 0.000 0.478 35 Y N -1.783 118.487 120.300 -0.049 0.000 2.728 35 Y HA 0.432 4.982 4.550 0.001 0.000 0.256 35 Y C 1.158 177.016 175.900 -0.070 0.000 1.112 35 Y CA -0.124 57.939 58.100 -0.062 0.000 1.240 35 Y CB 0.328 38.758 38.460 -0.050 0.000 1.337 35 Y HN 0.474 nan 8.280 nan 0.000 0.559 36 G N 0.100 108.913 108.800 0.021 0.000 2.610 36 G HA2 -0.165 3.795 3.960 0.001 0.000 0.304 36 G HA3 -0.165 3.795 3.960 0.001 0.000 0.304 36 G C -0.578 174.355 174.900 0.054 0.000 1.309 36 G CA -0.685 44.413 45.100 -0.005 0.000 0.906 36 G HN -0.042 nan 8.290 nan 0.000 0.521 37 S N -0.056 115.685 115.700 0.069 0.000 2.437 37 S HA 0.446 4.917 4.470 0.001 0.000 0.304 37 S C 0.303 175.083 174.600 0.299 0.000 1.167 37 S CA -0.006 58.321 58.200 0.211 0.000 1.106 37 S CB 0.219 63.640 63.200 0.368 0.000 1.099 37 S HN 1.145 nan 8.310 nan 0.000 0.524 38 V N 4.435 124.475 119.914 0.209 0.000 2.483 38 V HA 0.408 4.528 4.120 0.001 0.000 0.297 38 V C -0.051 176.100 176.094 0.095 0.000 1.027 38 V CA -0.834 61.582 62.300 0.193 0.000 0.855 38 V CB 1.362 33.249 31.823 0.106 0.000 0.995 38 V HN 0.828 nan 8.190 nan 0.000 0.424 39 C N 3.590 122.958 119.300 0.114 0.000 2.493 39 C HA 0.902 5.362 4.460 0.001 0.000 0.326 39 C C 0.731 175.754 174.990 0.054 0.000 1.200 39 C CA -0.731 58.271 59.018 -0.027 0.000 1.739 39 C CB 1.365 28.978 27.740 -0.211 0.000 2.300 39 C HN 0.993 nan 8.230 nan 0.000 0.500 40 A N 1.633 124.472 122.820 0.032 0.000 2.306 40 A HA 0.894 5.214 4.320 0.001 0.000 0.314 40 A C 0.010 177.649 177.584 0.091 0.000 1.164 40 A CA 0.132 52.202 52.037 0.055 0.000 0.822 40 A CB 0.643 19.670 19.000 0.045 0.000 1.130 40 A HN 1.385 nan 8.150 nan 0.000 0.496 41 A N 1.056 123.952 122.820 0.126 0.000 2.681 41 A HA 0.890 5.210 4.320 0.001 0.000 0.278 41 A C -1.322 176.428 177.584 0.277 0.000 1.272 41 A CA -0.429 51.731 52.037 0.205 0.000 0.750 41 A CB 0.663 19.804 19.000 0.236 0.000 1.351 41 A HN 1.517 nan 8.150 nan 0.000 0.514 42 F N 0.095 120.150 119.950 0.175 0.000 2.565 42 F HA 0.554 5.082 4.527 0.001 0.000 0.313 42 F C -1.241 174.686 175.800 0.210 0.000 1.091 42 F CA -0.552 57.541 58.000 0.154 0.000 0.915 42 F CB 1.982 41.042 39.000 0.101 0.000 1.208 42 F HN 0.460 nan 8.300 nan 0.000 0.453 43 D N 3.229 123.386 120.400 -0.406 0.000 2.443 43 D HA 0.141 4.782 4.640 0.001 0.000 0.221 43 D C 1.169 177.329 176.300 -0.234 0.000 1.097 43 D CA 0.113 54.014 54.000 -0.165 0.000 0.865 43 D CB 1.474 42.224 40.800 -0.082 0.000 1.034 43 D HN 0.727 nan 8.370 nan 0.000 0.511 44 T N 1.128 115.731 114.554 0.081 0.000 2.803 44 T HA -0.237 4.114 4.350 0.001 0.000 0.269 44 T C 1.590 176.307 174.700 0.028 0.000 1.052 44 T CA 1.061 63.272 62.100 0.185 0.000 1.136 44 T CB 0.030 68.971 68.868 0.122 0.000 0.864 44 T HN 0.313 nan 8.240 nan 0.000 0.467 45 K N 1.707 122.065 120.400 -0.069 0.000 2.487 45 K HA 0.048 4.368 4.320 0.001 0.000 0.192 45 K C 1.637 178.205 176.600 -0.055 0.000 1.027 45 K CA 1.132 57.378 56.287 -0.070 0.000 1.054 45 K CB 0.066 32.500 32.500 -0.110 0.000 0.824 45 K HN 0.588 nan 8.250 nan 0.000 0.510 46 T N -6.032 108.474 114.554 -0.080 0.000 3.131 46 T HA 0.224 4.574 4.350 0.001 0.000 0.283 46 T C 1.233 175.869 174.700 -0.106 0.000 0.906 46 T CA 0.263 62.321 62.100 -0.069 0.000 0.882 46 T CB 0.541 69.379 68.868 -0.049 0.000 1.208 46 T HN 0.178 nan 8.240 nan 0.000 0.561 47 G N 1.766 110.446 108.800 -0.200 0.000 2.189 47 G HA2 -0.236 3.724 3.960 0.001 0.000 0.267 47 G HA3 -0.236 3.724 3.960 0.001 0.000 0.267 47 G C -0.039 174.621 174.900 -0.400 0.000 0.975 47 G CA 0.555 45.526 45.100 -0.214 0.000 0.644 47 G HN 0.689 nan 8.290 nan 0.000 0.537 48 L N 0.478 121.463 121.223 -0.397 0.000 2.350 48 L HA 0.499 4.839 4.340 0.001 0.000 0.275 48 L C 1.152 177.821 176.870 -0.335 0.000 1.099 48 L CA -0.899 53.796 54.840 -0.242 0.000 0.808 48 L CB 0.886 42.919 42.059 -0.044 0.000 1.149 48 L HN 0.095 nan 8.230 nan 0.000 0.442 49 R N 2.190 122.626 120.500 -0.107 0.000 2.308 49 R HA 0.465 4.805 4.340 0.001 0.000 0.305 49 R C -0.563 175.760 176.300 0.038 0.000 1.053 49 R CA -0.392 55.712 56.100 0.007 0.000 0.957 49 R CB 1.359 31.716 30.300 0.097 0.000 1.022 49 R HN 0.495 nan 8.270 nan 0.000 0.461 50 V N -0.997 118.947 119.914 0.049 0.000 3.155 50 V HA 0.927 5.047 4.120 0.001 0.000 0.313 50 V C -0.677 175.429 176.094 0.019 0.000 1.162 50 V CA -1.167 61.151 62.300 0.030 0.000 1.048 50 V CB 2.005 33.827 31.823 -0.001 0.000 1.092 50 V HN 0.777 nan 8.190 nan 0.000 0.447 51 A N 1.006 123.818 122.820 -0.013 0.000 2.318 51 A HA 0.855 5.175 4.320 0.001 0.000 0.324 51 A C -0.728 176.840 177.584 -0.027 0.000 1.170 51 A CA -0.647 51.384 52.037 -0.009 0.000 0.810 51 A CB 1.411 20.395 19.000 -0.027 0.000 1.198 51 A HN 1.323 nan 8.150 nan 0.000 0.484 52 V N 2.579 122.523 119.914 0.051 0.000 2.448 52 V HA 0.457 4.577 4.120 0.001 0.000 0.295 52 V C 0.016 176.184 176.094 0.124 0.000 1.025 52 V CA -0.589 61.754 62.300 0.072 0.000 0.859 52 V CB 1.619 33.588 31.823 0.243 0.000 0.988 52 V HN 0.900 nan 8.190 nan 0.000 0.431 53 K N 4.238 124.590 120.400 -0.080 0.000 2.394 53 K HA 0.477 4.797 4.320 0.001 0.000 0.260 53 K C -0.581 175.758 176.600 -0.436 0.000 0.967 53 K CA -0.683 55.520 56.287 -0.140 0.000 0.855 53 K CB 1.178 33.594 32.500 -0.140 0.000 1.101 53 K HN 0.640 nan 8.250 nan 0.000 0.433 54 K N 6.085 126.135 120.400 -0.583 0.000 2.253 54 K HA 0.251 4.571 4.320 0.001 0.000 0.277 54 K C -0.594 175.650 176.600 -0.593 0.000 1.053 54 K CA -0.561 55.125 56.287 -1.002 0.000 0.892 54 K CB 0.630 32.167 32.500 -1.605 0.000 1.102 54 K HN 0.593 nan 8.250 nan 0.000 0.469 55 L N 3.013 123.880 121.223 -0.594 0.000 2.455 55 L HA 0.037 4.377 4.340 0.001 0.000 0.272 55 L C 0.660 177.295 176.870 -0.392 0.000 1.174 55 L CA -0.147 54.426 54.840 -0.443 0.000 0.869 55 L CB 1.189 42.973 42.059 -0.459 0.000 1.130 55 L HN 0.641 nan 8.230 nan 0.000 0.474 56 S N 4.482 120.002 115.700 -0.300 0.000 2.503 56 S HA 0.145 4.615 4.470 0.001 0.000 0.317 56 S C 0.410 174.890 174.600 -0.199 0.000 1.162 56 S CA -0.585 57.486 58.200 -0.215 0.000 1.124 56 S CB -0.528 62.575 63.200 -0.160 0.000 1.207 56 S HN 0.617 nan 8.310 nan 0.000 0.538 57 R N 3.177 123.568 120.500 -0.182 0.000 3.092 57 R HA -0.138 4.202 4.340 0.001 0.000 0.245 57 R C -1.844 174.357 176.300 -0.166 0.000 0.881 57 R CA 0.682 56.702 56.100 -0.133 0.000 0.614 57 R CB -1.961 28.328 30.300 -0.019 0.000 1.128 57 R HN 0.476 nan 8.270 nan 0.000 0.483 58 P HA -0.221 nan 4.420 nan 0.000 0.217 58 P C 0.119 177.045 177.300 -0.623 0.000 1.151 58 P CA 1.541 64.228 63.100 -0.688 0.000 0.849 58 P CB 0.044 31.056 31.700 -1.147 0.000 0.787 59 F N 0.299 120.218 119.950 -0.053 0.000 2.550 59 F HA 0.322 4.850 4.527 0.001 0.000 0.312 59 F C 1.720 177.511 175.800 -0.015 0.000 1.256 59 F CA -0.654 57.333 58.000 -0.022 0.000 1.182 59 F CB -0.171 38.791 39.000 -0.063 0.000 1.383 59 F HN 0.000 nan 8.300 nan 0.000 0.541 60 Q N -0.901 118.955 119.800 0.093 0.000 2.245 60 Q HA 0.297 4.637 4.340 0.001 0.000 0.236 60 Q C 0.284 176.251 176.000 -0.055 0.000 0.842 60 Q CA 0.033 55.841 55.803 0.009 0.000 0.945 60 Q CB 1.083 29.798 28.738 -0.038 0.000 1.122 60 Q HN 0.231 nan 8.270 nan 0.000 0.506 61 S N -0.642 115.027 115.700 -0.053 0.000 2.556 61 S HA 0.325 4.796 4.470 0.001 0.000 0.271 61 S C 0.168 174.784 174.600 0.027 0.000 1.135 61 S CA -0.813 57.337 58.200 -0.083 0.000 0.858 61 S CB 1.543 64.567 63.200 -0.293 0.000 1.114 61 S HN 0.255 nan 8.310 nan 0.000 0.468 62 I N 3.637 124.233 120.570 0.043 0.000 2.567 62 I HA 0.031 4.201 4.170 0.001 0.000 0.257 62 I C 1.371 177.496 176.117 0.014 0.000 1.184 62 I CA 1.358 62.719 61.300 0.102 0.000 1.451 62 I CB -0.490 37.585 38.000 0.125 0.000 1.089 62 I HN 0.755 nan 8.210 nan 0.000 0.441 63 I N -0.833 119.733 120.570 -0.007 0.000 2.339 63 I HA -0.209 3.961 4.170 0.001 0.000 0.245 63 I C 2.402 178.535 176.117 0.027 0.000 1.096 63 I CA 0.955 62.247 61.300 -0.014 0.000 1.408 63 I CB -0.736 37.266 38.000 0.004 0.000 1.092 63 I HN 0.226 nan 8.210 nan 0.000 0.423 64 H N 0.736 119.752 119.070 -0.090 0.000 2.321 64 H HA -0.158 4.398 4.556 0.001 0.000 0.300 64 H C 2.415 177.668 175.328 -0.125 0.000 1.087 64 H CA 1.074 57.056 56.048 -0.111 0.000 1.319 64 H CB 0.094 29.790 29.762 -0.110 0.000 1.379 64 H HN 0.369 nan 8.280 nan 0.000 0.501 65 A N 1.315 124.190 122.820 0.091 0.000 1.892 65 A HA -0.251 4.070 4.320 0.001 0.000 0.218 65 A C 2.221 179.737 177.584 -0.113 0.000 1.188 65 A CA 1.925 54.056 52.037 0.157 0.000 0.631 65 A CB -0.481 18.688 19.000 0.282 0.000 0.822 65 A HN 0.313 nan 8.150 nan 0.000 0.447 66 K N -1.112 118.992 120.400 -0.494 0.000 2.097 66 K HA -0.122 4.198 4.320 0.001 0.000 0.205 66 K C 2.342 178.799 176.600 -0.239 0.000 1.050 66 K CA 1.385 57.211 56.287 -0.768 0.000 0.938 66 K CB -0.104 31.928 32.500 -0.781 0.000 0.718 66 K HN 0.409 nan 8.250 nan 0.000 0.442 67 R N -0.009 120.403 120.500 -0.147 0.000 2.092 67 R HA -0.066 4.275 4.340 0.001 0.000 0.231 67 R C 1.915 178.153 176.300 -0.102 0.000 1.119 67 R CA 1.902 57.943 56.100 -0.099 0.000 0.970 67 R CB -0.236 29.992 30.300 -0.121 0.000 0.864 67 R HN 0.140 nan 8.270 nan 0.000 0.440 68 T N -0.100 114.389 114.554 -0.108 0.000 2.595 68 T HA -0.231 4.120 4.350 0.001 0.000 0.264 68 T C 1.354 176.053 174.700 -0.001 0.000 1.058 68 T CA 1.701 63.733 62.100 -0.113 0.000 1.166 68 T CB -0.717 68.050 68.868 -0.168 0.000 0.863 68 T HN 0.312 nan 8.240 nan 0.000 0.415 69 Y N 2.198 122.494 120.300 -0.007 0.000 2.139 69 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 69 Y C 2.733 178.568 175.900 -0.109 0.000 1.179 69 Y CA 1.801 59.899 58.100 -0.003 0.000 1.161 69 Y CB -0.294 38.196 38.460 0.049 0.000 0.970 69 Y HN 0.021 nan 8.280 nan 0.000 0.511 70 R N 0.204 120.657 120.500 -0.078 0.000 2.070 70 R HA -0.217 4.124 4.340 0.001 0.000 0.233 70 R C 2.407 178.638 176.300 -0.114 0.000 1.137 70 R CA 1.897 57.962 56.100 -0.060 0.000 0.945 70 R CB -0.457 29.930 30.300 0.145 0.000 0.845 70 R HN 0.545 nan 8.270 nan 0.000 0.430 71 E N 0.177 120.303 120.200 -0.125 0.000 2.038 71 E HA -0.244 4.107 4.350 0.001 0.000 0.195 71 E C 1.973 178.485 176.600 -0.147 0.000 1.000 71 E CA 1.461 57.769 56.400 -0.154 0.000 0.803 71 E CB -0.175 29.420 29.700 -0.176 0.000 0.750 71 E HN 0.250 nan 8.360 nan 0.000 0.448 72 L N 1.346 122.472 121.223 -0.161 0.000 2.043 72 L HA -0.205 4.135 4.340 0.001 0.000 0.212 72 L C 2.222 179.010 176.870 -0.137 0.000 1.075 72 L CA 1.801 56.553 54.840 -0.146 0.000 0.752 72 L CB -0.521 41.465 42.059 -0.122 0.000 0.891 72 L HN 0.090 nan 8.230 nan 0.000 0.432 73 R N -0.537 119.812 120.500 -0.252 0.000 2.075 73 R HA -0.056 4.285 4.340 0.001 0.000 0.232 73 R C 2.306 178.684 176.300 0.129 0.000 1.126 73 R CA 1.612 57.607 56.100 -0.175 0.000 0.963 73 R CB -0.883 29.131 30.300 -0.478 0.000 0.858 73 R HN 0.427 nan 8.270 nan 0.000 0.435 74 L N 0.627 121.925 121.223 0.124 0.000 2.046 74 L HA -0.158 4.183 4.340 0.001 0.000 0.208 74 L C 2.503 179.524 176.870 0.252 0.000 1.077 74 L CA 1.126 56.077 54.840 0.185 0.000 0.747 74 L CB -0.539 41.536 42.059 0.027 0.000 0.896 74 L HN 0.102 nan 8.230 nan 0.000 0.432 75 L N -0.424 120.872 121.223 0.120 0.000 2.131 75 L HA -0.214 4.126 4.340 0.001 0.000 0.210 75 L C 2.557 179.535 176.870 0.181 0.000 1.092 75 L CA 1.345 56.258 54.840 0.121 0.000 0.759 75 L CB -0.421 41.639 42.059 0.001 0.000 0.903 75 L HN 0.237 nan 8.230 nan 0.000 0.435 76 K N -1.236 119.278 120.400 0.189 0.000 2.103 76 K HA -0.171 4.149 4.320 0.001 0.000 0.204 76 K C 2.091 178.852 176.600 0.267 0.000 1.052 76 K CA 0.916 57.345 56.287 0.237 0.000 0.945 76 K CB -0.110 32.514 32.500 0.208 0.000 0.722 76 K HN 0.202 nan 8.250 nan 0.000 0.443 77 H N -0.010 119.182 119.070 0.203 0.000 2.357 77 H HA 0.053 4.609 4.556 0.001 0.000 0.301 77 H C 0.104 175.591 175.328 0.265 0.000 1.082 77 H CA 0.905 57.094 56.048 0.235 0.000 1.342 77 H CB 0.256 30.216 29.762 0.330 0.000 1.389 77 H HN -0.080 nan 8.280 nan 0.000 0.511 78 M N 1.489 121.308 119.600 0.365 0.000 2.217 78 M HA 0.140 4.621 4.480 0.001 0.000 0.352 78 M C -0.561 175.892 176.300 0.254 0.000 1.376 78 M CA 0.591 56.119 55.300 0.379 0.000 1.107 78 M CB 0.528 33.363 32.600 0.391 0.000 1.723 78 M HN 0.146 nan 8.290 nan 0.000 0.461 79 K N 2.832 123.357 120.400 0.209 0.000 2.814 79 K HA 0.345 4.665 4.320 0.001 0.000 0.205 79 K C -1.009 175.437 176.600 -0.257 0.000 1.093 79 K CA -0.361 55.938 56.287 0.020 0.000 1.035 79 K CB 1.205 33.736 32.500 0.052 0.000 1.220 79 K HN 0.580 nan 8.250 nan 0.000 0.576 80 H N 1.046 119.891 119.070 -0.376 0.000 3.086 80 H HA 0.113 4.669 4.556 0.001 0.000 0.353 80 H C 0.050 175.236 175.328 -0.238 0.000 1.134 80 H CA -0.333 55.409 56.048 -0.510 0.000 1.248 80 H CB 1.571 30.732 29.762 -1.003 0.000 1.878 80 H HN 0.439 nan 8.280 nan 0.000 0.527 81 E N 2.300 122.275 120.200 -0.375 0.000 2.114 81 E HA -0.229 4.122 4.350 0.001 0.000 0.199 81 E C 0.136 176.748 176.600 0.019 0.000 1.008 81 E CA 1.886 58.196 56.400 -0.150 0.000 0.810 81 E CB 0.115 29.686 29.700 -0.215 0.000 0.739 81 E HN 0.503 nan 8.360 nan 0.000 0.456 82 N N -0.371 118.449 118.700 0.201 0.000 2.320 82 N HA 0.109 4.849 4.740 0.001 0.000 0.237 82 N C -1.307 174.229 175.510 0.044 0.000 1.129 82 N CA -0.165 52.934 53.050 0.082 0.000 0.854 82 N CB 1.312 39.806 38.487 0.011 0.000 1.083 82 N HN -0.158 nan 8.380 nan 0.000 0.504 83 V N 1.106 121.072 119.914 0.086 0.000 2.638 83 V HA 0.304 4.424 4.120 0.001 0.000 0.306 83 V C -0.158 176.036 176.094 0.166 0.000 1.052 83 V CA -1.133 61.220 62.300 0.089 0.000 0.885 83 V CB 2.078 33.905 31.823 0.006 0.000 0.999 83 V HN 0.071 nan 8.190 nan 0.000 0.424 84 I N 3.801 124.510 120.570 0.231 0.000 2.752 84 I HA 0.553 4.723 4.170 0.001 0.000 0.287 84 I C 0.686 176.922 176.117 0.198 0.000 1.188 84 I CA 1.164 62.565 61.300 0.168 0.000 1.427 84 I CB 0.672 38.736 38.000 0.107 0.000 1.365 84 I HN 0.801 nan 8.210 nan 0.000 0.585 85 G N 6.486 115.362 108.800 0.128 0.000 2.673 85 G HA2 0.394 4.354 3.960 0.001 0.000 0.292 85 G HA3 0.394 4.354 3.960 0.001 0.000 0.292 85 G C -1.280 173.657 174.900 0.062 0.000 1.450 85 G CA -0.996 44.181 45.100 0.127 0.000 0.837 85 G HN 0.682 nan 8.290 nan 0.000 0.505 86 L N 0.197 121.465 121.223 0.074 0.000 2.499 86 L HA 0.196 4.536 4.340 0.001 0.000 0.281 86 L C 0.978 177.894 176.870 0.077 0.000 1.234 86 L CA 0.052 54.918 54.840 0.044 0.000 0.839 86 L CB 0.663 42.765 42.059 0.073 0.000 1.104 86 L HN 0.518 nan 8.230 nan 0.000 0.500 87 L N 0.075 121.316 121.223 0.030 0.000 2.815 87 L HA 0.315 4.656 4.340 0.001 0.000 0.241 87 L C -0.510 176.472 176.870 0.186 0.000 1.047 87 L CA 0.176 55.047 54.840 0.052 0.000 0.939 87 L CB 0.866 42.861 42.059 -0.106 0.000 1.490 87 L HN 0.627 nan 8.230 nan 0.000 0.510 88 D N -1.279 119.130 120.400 0.015 0.000 2.685 88 D HA 0.411 5.051 4.640 0.001 0.000 0.236 88 D C -1.763 174.346 176.300 -0.319 0.000 1.233 88 D CA -0.064 53.915 54.000 -0.036 0.000 0.760 88 D CB 2.843 43.804 40.800 0.270 0.000 1.410 88 D HN -0.210 nan 8.370 nan 0.000 0.439 89 V N 3.013 122.662 119.914 -0.441 0.000 2.888 89 V HA 0.947 5.067 4.120 0.001 0.000 0.309 89 V C -1.680 174.385 176.094 -0.048 0.000 1.114 89 V CA -0.452 61.612 62.300 -0.394 0.000 0.940 89 V CB 1.406 32.877 31.823 -0.587 0.000 1.021 89 V HN 0.569 nan 8.190 nan 0.000 0.426 90 F N 2.243 122.198 119.950 0.008 0.000 2.713 90 F HA 0.886 5.413 4.527 0.001 0.000 0.311 90 F C -0.898 175.016 175.800 0.190 0.000 1.141 90 F CA -0.470 57.590 58.000 0.100 0.000 0.939 90 F CB 1.547 40.639 39.000 0.154 0.000 1.325 90 F HN 0.625 nan 8.300 nan 0.000 0.453 91 T N 1.364 116.250 114.554 0.554 0.000 2.916 91 T HA 0.519 4.870 4.350 0.001 0.000 0.305 91 T C -2.349 172.486 174.700 0.225 0.000 1.119 91 T CA -1.770 60.597 62.100 0.444 0.000 1.008 91 T CB 2.063 71.196 68.868 0.442 0.000 1.129 91 T HN 0.568 nan 8.240 nan 0.000 0.480 92 P HA 0.140 nan 4.420 nan 0.000 0.217 92 P C 0.667 177.790 177.300 -0.295 0.000 1.151 92 P CA 0.344 63.089 63.100 -0.591 0.000 0.828 92 P CB -0.281 31.194 31.700 -0.376 0.000 0.788 93 A N 1.517 124.350 122.820 0.022 0.000 2.577 93 A HA -0.002 4.319 4.320 0.001 0.000 0.233 93 A C 1.070 178.724 177.584 0.118 0.000 1.076 93 A CA 0.384 52.496 52.037 0.124 0.000 0.767 93 A CB -0.222 18.981 19.000 0.337 0.000 1.017 93 A HN 0.330 nan 8.150 nan 0.000 0.511 94 R N 0.116 120.688 120.500 0.122 0.000 2.616 94 R HA 0.393 4.734 4.340 0.001 0.000 0.427 94 R C -0.297 176.083 176.300 0.132 0.000 1.030 94 R CA 0.482 56.657 56.100 0.125 0.000 1.133 94 R CB -0.115 30.229 30.300 0.073 0.000 1.444 94 R HN 0.925 nan 8.270 nan 0.000 0.578 95 S N -0.313 115.467 115.700 0.133 0.000 2.586 95 S HA 0.068 4.539 4.470 0.001 0.000 0.277 95 S C -0.000 174.431 174.600 -0.281 0.000 1.131 95 S CA -0.956 57.206 58.200 -0.063 0.000 0.848 95 S CB 1.218 64.391 63.200 -0.043 0.000 1.091 95 S HN 0.133 nan 8.310 nan 0.000 0.453 96 L N 1.489 122.316 121.223 -0.660 0.000 2.450 96 L HA 0.187 4.528 4.340 0.001 0.000 0.224 96 L C 1.678 178.442 176.870 -0.176 0.000 1.149 96 L CA 2.048 56.498 54.840 -0.651 0.000 0.816 96 L CB -0.832 40.861 42.059 -0.610 0.000 0.932 96 L HN 0.816 nan 8.230 nan 0.000 0.449 97 E N -0.315 119.825 120.200 -0.101 0.000 2.102 97 E HA -0.071 4.279 4.350 0.001 0.000 0.190 97 E C 2.009 178.631 176.600 0.035 0.000 0.971 97 E CA 1.245 57.629 56.400 -0.028 0.000 0.821 97 E CB -0.168 29.514 29.700 -0.030 0.000 0.777 97 E HN 0.615 nan 8.360 nan 0.000 0.460 98 E N 0.483 120.721 120.200 0.065 0.000 2.072 98 E HA -0.096 4.255 4.350 0.001 0.000 0.190 98 E C 0.186 176.905 176.600 0.198 0.000 0.982 98 E CA -0.043 56.421 56.400 0.106 0.000 0.803 98 E CB -0.279 29.478 29.700 0.096 0.000 0.755 98 E HN 0.126 nan 8.360 nan 0.000 0.453 99 F N 2.783 122.784 119.950 0.085 0.000 2.460 99 F HA -0.164 4.363 4.527 0.001 0.000 0.413 99 F C 0.530 176.453 175.800 0.204 0.000 0.967 99 F CA 0.408 58.521 58.000 0.189 0.000 1.122 99 F CB 0.029 39.188 39.000 0.265 0.000 0.927 99 F HN -0.059 nan 8.300 nan 0.000 0.527 100 N N 3.477 122.141 118.700 -0.060 0.000 2.093 100 N HA 0.031 4.771 4.740 0.001 0.000 0.226 100 N C -1.603 173.804 175.510 -0.171 0.000 1.388 100 N CA -0.134 52.856 53.050 -0.099 0.000 0.752 100 N CB 0.479 38.972 38.487 0.009 0.000 1.240 100 N HN 0.503 nan 8.380 nan 0.000 0.529 101 D N 0.563 120.846 120.400 -0.196 0.000 2.886 101 D HA 0.312 4.953 4.640 0.001 0.000 0.216 101 D C -0.746 175.489 176.300 -0.109 0.000 1.256 101 D CA -0.153 53.719 54.000 -0.214 0.000 0.844 101 D CB 3.085 43.824 40.800 -0.102 0.000 1.669 101 D HN -0.293 nan 8.370 nan 0.000 0.513 102 V N 1.717 121.446 119.914 -0.309 0.000 2.656 102 V HA 0.437 4.557 4.120 0.001 0.000 0.307 102 V C -1.217 174.583 176.094 -0.490 0.000 1.051 102 V CA -0.741 61.452 62.300 -0.178 0.000 0.893 102 V CB 1.584 33.328 31.823 -0.132 0.000 0.999 102 V HN 0.407 nan 8.190 nan 0.000 0.426 103 Y N 4.147 124.085 120.300 -0.604 0.000 2.335 103 Y HA 0.684 5.234 4.550 0.001 0.000 0.338 103 Y C -0.103 175.358 175.900 -0.733 0.000 0.977 103 Y CA -0.951 56.636 58.100 -0.856 0.000 1.114 103 Y CB 1.656 39.200 38.460 -1.527 0.000 1.182 103 Y HN 0.432 nan 8.280 nan 0.000 0.463 104 L N 4.754 125.737 121.223 -0.401 0.000 2.280 104 L HA 0.637 4.977 4.340 0.001 0.000 0.287 104 L C -0.794 175.928 176.870 -0.247 0.000 1.023 104 L CA -0.924 53.730 54.840 -0.308 0.000 0.819 104 L CB 0.967 42.875 42.059 -0.250 0.000 1.212 104 L HN 0.315 nan 8.230 nan 0.000 0.420 105 V N 1.745 121.522 119.914 -0.228 0.000 2.483 105 V HA 0.754 4.874 4.120 0.001 0.000 0.295 105 V C 0.343 176.353 176.094 -0.140 0.000 1.035 105 V CA -0.361 61.831 62.300 -0.180 0.000 0.896 105 V CB 1.659 33.379 31.823 -0.172 0.000 0.986 105 V HN 0.918 nan 8.190 nan 0.000 0.447 106 T N 0.185 114.666 114.554 -0.122 0.000 2.754 106 T HA 0.539 4.890 4.350 0.001 0.000 0.296 106 T C -0.485 174.149 174.700 -0.110 0.000 1.205 106 T CA -0.793 61.234 62.100 -0.121 0.000 1.009 106 T CB 1.144 69.972 68.868 -0.066 0.000 1.368 106 T HN 0.621 nan 8.240 nan 0.000 0.509 107 H N -0.590 118.475 119.070 -0.008 0.000 2.757 107 H HA 0.525 5.082 4.556 0.001 0.000 0.370 107 H C -0.290 175.023 175.328 -0.025 0.000 1.172 107 H CA -0.319 55.722 56.048 -0.011 0.000 1.426 107 H CB 0.630 30.387 29.762 -0.009 0.000 1.438 107 H HN 0.488 nan 8.280 nan 0.000 0.612 108 L N 2.036 123.338 121.223 0.132 0.000 2.329 108 L HA 0.162 4.502 4.340 0.001 0.000 0.279 108 L C -0.083 176.804 176.870 0.027 0.000 1.014 108 L CA -0.292 54.577 54.840 0.048 0.000 0.814 108 L CB 1.423 43.506 42.059 0.039 0.000 1.257 108 L HN 0.705 nan 8.230 nan 0.000 0.424 109 M N 2.490 122.085 119.600 -0.009 0.000 2.538 109 M HA 0.371 4.852 4.480 0.001 0.000 0.259 109 M C 1.521 177.804 176.300 -0.028 0.000 1.217 109 M CA 0.823 56.108 55.300 -0.025 0.000 1.131 109 M CB -0.639 31.934 32.600 -0.045 0.000 1.382 109 M HN 0.872 nan 8.290 nan 0.000 0.520 110 G N 0.947 109.724 108.800 -0.039 0.000 2.347 110 G HA2 -0.220 3.740 3.960 0.001 0.000 0.247 110 G HA3 -0.220 3.740 3.960 0.001 0.000 0.247 110 G C 0.407 175.283 174.900 -0.039 0.000 1.037 110 G CA 0.693 45.774 45.100 -0.032 0.000 0.622 110 G HN 0.844 nan 8.290 nan 0.000 0.521 111 A N -0.221 122.571 122.820 -0.045 0.000 2.504 111 A HA 0.774 5.094 4.320 0.001 0.000 0.285 111 A C -1.047 176.510 177.584 -0.046 0.000 1.261 111 A CA 0.435 52.454 52.037 -0.031 0.000 0.741 111 A CB 1.266 20.259 19.000 -0.011 0.000 1.327 111 A HN 0.958 nan 8.150 nan 0.000 0.441 112 D N -0.888 119.505 120.400 -0.012 0.000 2.601 112 D HA 0.327 4.968 4.640 0.001 0.000 0.230 112 D C 0.495 176.794 176.300 -0.002 0.000 1.106 112 D CA -0.626 53.371 54.000 -0.005 0.000 0.873 112 D CB 1.474 42.308 40.800 0.057 0.000 1.515 112 D HN 0.316 nan 8.370 nan 0.000 0.468 113 L N 1.603 122.815 121.223 -0.019 0.000 2.089 113 L HA -0.208 4.133 4.340 0.001 0.000 0.213 113 L C 1.704 178.575 176.870 0.002 0.000 1.079 113 L CA 1.844 56.672 54.840 -0.020 0.000 0.758 113 L CB -0.942 41.090 42.059 -0.046 0.000 0.891 113 L HN 0.549 nan 8.230 nan 0.000 0.433 114 N N 0.105 118.810 118.700 0.009 0.000 2.039 114 N HA -0.186 4.554 4.740 0.001 0.000 0.193 114 N C 0.882 176.418 175.510 0.044 0.000 1.044 114 N CA 1.436 54.506 53.050 0.034 0.000 0.847 114 N CB -0.247 38.261 38.487 0.036 0.000 1.030 114 N HN 0.376 nan 8.380 nan 0.000 0.422 115 N N 0.383 119.108 118.700 0.042 0.000 2.542 115 N HA 0.185 4.925 4.740 0.001 0.000 0.234 115 N C 0.488 176.017 175.510 0.031 0.000 1.257 115 N CA 0.098 53.172 53.050 0.040 0.000 0.883 115 N CB 0.170 38.682 38.487 0.043 0.000 1.197 115 N HN 0.396 nan 8.380 nan 0.000 0.488 116 I N -2.517 118.072 120.570 0.030 0.000 4.886 116 I HA -0.002 4.168 4.170 0.001 0.000 0.312 116 I C -0.112 176.026 176.117 0.034 0.000 1.161 116 I CA 0.242 61.558 61.300 0.027 0.000 1.393 116 I CB 0.760 38.770 38.000 0.016 0.000 1.647 116 I HN -0.190 nan 8.210 nan 0.000 0.496 117 V N 4.020 123.956 119.914 0.037 0.000 2.346 117 V HA 0.085 4.205 4.120 0.001 0.000 0.320 117 V C 0.363 176.487 176.094 0.050 0.000 1.663 117 V CA 0.786 63.113 62.300 0.045 0.000 1.667 117 V CB -1.441 30.408 31.823 0.043 0.000 1.465 117 V HN 0.512 nan 8.190 nan 0.000 0.524 118 K N -0.949 119.479 120.400 0.046 0.000 3.020 118 K HA 0.160 4.480 4.320 0.001 0.000 0.133 118 K C 0.220 176.843 176.600 0.039 0.000 1.033 118 K CA 0.335 56.650 56.287 0.045 0.000 1.091 118 K CB -0.366 32.166 32.500 0.054 0.000 0.737 118 K HN 0.343 nan 8.250 nan 0.000 0.374 119 C N -0.332 118.990 119.300 0.037 0.000 4.914 119 C HA 0.161 4.622 4.460 0.001 0.000 0.505 119 C C -0.049 174.962 174.990 0.034 0.000 1.350 119 C CA 0.892 59.929 59.018 0.033 0.000 2.421 119 C CB 0.144 27.902 27.740 0.031 0.000 3.334 119 C HN 0.667 nan 8.230 nan 0.000 0.512 120 Q N 2.107 121.931 119.800 0.039 0.000 2.852 120 Q HA 0.665 5.005 4.340 0.001 0.000 0.262 120 Q C -0.566 175.469 176.000 0.058 0.000 1.051 120 Q CA -0.577 55.253 55.803 0.045 0.000 0.894 120 Q CB 0.797 29.562 28.738 0.044 0.000 1.381 120 Q HN 0.389 nan 8.270 nan 0.000 0.501 121 K N -0.325 120.118 120.400 0.072 0.000 2.274 121 K HA 0.195 4.516 4.320 0.001 0.000 0.255 121 K C -0.322 176.351 176.600 0.123 0.000 1.005 121 K CA -0.191 56.153 56.287 0.095 0.000 0.864 121 K CB 0.151 32.727 32.500 0.127 0.000 1.013 121 K HN 0.529 nan 8.250 nan 0.000 0.519 122 L N -0.244 121.053 121.223 0.124 0.000 2.679 122 L HA 0.108 4.448 4.340 0.001 0.000 0.314 122 L C -0.802 176.094 176.870 0.044 0.000 1.303 122 L CA 0.343 55.260 54.840 0.127 0.000 0.677 122 L CB 0.131 42.239 42.059 0.083 0.000 1.040 122 L HN 1.006 nan 8.230 nan 0.000 0.531 123 T N -3.789 110.707 114.554 -0.097 0.000 2.906 123 T HA -0.004 4.347 4.350 0.001 0.000 0.320 123 T C 1.167 175.749 174.700 -0.196 0.000 1.088 123 T CA 0.548 62.478 62.100 -0.284 0.000 1.120 123 T CB 0.704 69.203 68.868 -0.615 0.000 1.000 123 T HN 0.378 nan 8.240 nan 0.000 0.550 124 D N 0.784 121.129 120.400 -0.092 0.000 2.149 124 D HA -0.140 4.500 4.640 0.001 0.000 0.198 124 D C 1.340 177.662 176.300 0.036 0.000 0.990 124 D CA 1.308 55.322 54.000 0.023 0.000 0.839 124 D CB -0.197 40.636 40.800 0.054 0.000 0.948 124 D HN 0.668 nan 8.370 nan 0.000 0.460 125 D N -1.044 119.332 120.400 -0.040 0.000 2.310 125 D HA -0.084 4.557 4.640 0.001 0.000 0.212 125 D C 1.689 178.130 176.300 0.235 0.000 0.965 125 D CA 0.683 54.724 54.000 0.069 0.000 0.879 125 D CB -0.136 40.695 40.800 0.052 0.000 0.921 125 D HN 0.579 nan 8.370 nan 0.000 0.510 126 H N -1.239 117.900 119.070 0.116 0.000 2.399 126 H HA 0.037 4.593 4.556 0.001 0.000 0.300 126 H C 2.178 177.583 175.328 0.128 0.000 1.048 126 H CA 0.300 56.437 56.048 0.148 0.000 1.370 126 H CB 0.499 30.331 29.762 0.116 0.000 1.428 126 H HN -0.059 nan 8.280 nan 0.000 0.534 127 V N 1.750 121.799 119.914 0.225 0.000 2.231 127 V HA -0.341 3.779 4.120 0.001 0.000 0.248 127 V C 2.201 178.409 176.094 0.190 0.000 1.054 127 V CA 2.089 64.501 62.300 0.186 0.000 1.015 127 V CB -0.773 31.170 31.823 0.200 0.000 0.638 127 V HN 0.477 nan 8.190 nan 0.000 0.444 128 Q N -0.829 119.049 119.800 0.128 0.000 2.077 128 Q HA -0.256 4.085 4.340 0.001 0.000 0.206 128 Q C 2.199 178.207 176.000 0.014 0.000 0.989 128 Q CA 2.216 58.019 55.803 0.000 0.000 0.853 128 Q CB -0.448 28.161 28.738 -0.215 0.000 0.907 128 Q HN 0.607 nan 8.270 nan 0.000 0.418 129 F N 1.274 121.040 119.950 -0.307 0.000 2.051 129 F HA -0.191 4.337 4.527 0.001 0.000 0.296 129 F C 1.858 177.540 175.800 -0.197 0.000 1.122 129 F CA 0.956 58.653 58.000 -0.506 0.000 1.201 129 F CB -0.577 38.229 39.000 -0.323 0.000 0.978 129 F HN -0.003 nan 8.300 nan 0.000 0.472 130 L N 0.490 121.622 121.223 -0.151 0.000 1.956 130 L HA -0.273 4.068 4.340 0.001 0.000 0.216 130 L C 2.549 179.316 176.870 -0.171 0.000 1.073 130 L CA 1.578 56.279 54.840 -0.232 0.000 0.762 130 L CB -1.439 40.568 42.059 -0.087 0.000 0.889 130 L HN 0.118 nan 8.230 nan 0.000 0.433 131 I N -1.498 119.050 120.570 -0.036 0.000 2.194 131 I HA -0.370 3.800 4.170 0.001 0.000 0.246 131 I C 2.490 178.504 176.117 -0.173 0.000 1.093 131 I CA 1.474 62.762 61.300 -0.020 0.000 1.355 131 I CB -1.347 36.766 38.000 0.188 0.000 1.046 131 I HN 0.343 nan 8.210 nan 0.000 0.413 132 Y N 2.395 122.474 120.300 -0.367 0.000 2.040 132 Y HA -0.340 4.210 4.550 0.001 0.000 0.275 132 Y C 2.749 178.428 175.900 -0.368 0.000 1.171 132 Y CA 2.219 59.962 58.100 -0.594 0.000 1.123 132 Y CB -0.653 37.530 38.460 -0.460 0.000 0.963 132 Y HN 0.301 nan 8.280 nan 0.000 0.493 133 Q N -0.202 119.380 119.800 -0.363 0.000 2.234 133 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 133 Q C 2.325 178.125 176.000 -0.334 0.000 0.980 133 Q CA 1.868 57.450 55.803 -0.368 0.000 0.869 133 Q CB -0.223 28.323 28.738 -0.320 0.000 0.912 133 Q HN 0.593 nan 8.270 nan 0.000 0.436 134 I N 0.367 120.760 120.570 -0.295 0.000 2.233 134 I HA -0.251 3.919 4.170 0.001 0.000 0.243 134 I C 2.099 178.052 176.117 -0.273 0.000 1.093 134 I CA 1.072 62.231 61.300 -0.235 0.000 1.380 134 I CB -0.223 37.673 38.000 -0.174 0.000 1.067 134 I HN 0.196 nan 8.210 nan 0.000 0.413 135 L N 0.329 121.362 121.223 -0.316 0.000 2.141 135 L HA -0.150 4.191 4.340 0.001 0.000 0.209 135 L C 2.730 179.390 176.870 -0.350 0.000 1.094 135 L CA 0.998 55.659 54.840 -0.297 0.000 0.763 135 L CB -0.509 41.386 42.059 -0.273 0.000 0.908 135 L HN 0.209 nan 8.230 nan 0.000 0.437 136 R N 0.269 120.474 120.500 -0.492 0.000 2.092 136 R HA -0.113 4.227 4.340 0.001 0.000 0.231 136 R C 2.234 178.323 176.300 -0.352 0.000 1.119 136 R CA 1.353 57.201 56.100 -0.420 0.000 0.970 136 R CB -0.351 29.617 30.300 -0.553 0.000 0.864 136 R HN 0.347 nan 8.270 nan 0.000 0.440 137 G N 0.716 109.297 108.800 -0.365 0.000 2.403 137 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 137 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 137 G C 1.425 176.087 174.900 -0.397 0.000 1.154 137 G CA 0.316 45.158 45.100 -0.429 0.000 0.784 137 G HN 0.203 nan 8.290 nan 0.000 0.538 138 L N -0.106 120.894 121.223 -0.373 0.000 2.027 138 L HA -0.057 4.283 4.340 0.001 0.000 0.206 138 L C 2.927 179.516 176.870 -0.467 0.000 1.074 138 L CA 1.031 55.557 54.840 -0.524 0.000 0.745 138 L CB -0.351 41.380 42.059 -0.547 0.000 0.898 138 L HN 0.104 nan 8.230 nan 0.000 0.433 139 K N 0.040 120.274 120.400 -0.277 0.000 2.049 139 K HA -0.308 4.012 4.320 0.001 0.000 0.219 139 K C 2.152 178.713 176.600 -0.064 0.000 1.056 139 K CA 2.275 58.493 56.287 -0.114 0.000 0.946 139 K CB -0.676 31.784 32.500 -0.067 0.000 0.723 139 K HN 0.209 nan 8.250 nan 0.000 0.453 140 Y N 1.028 121.157 120.300 -0.286 0.000 2.070 140 Y HA -0.185 4.366 4.550 0.001 0.000 0.279 140 Y C 2.384 178.168 175.900 -0.193 0.000 1.134 140 Y CA 2.023 59.978 58.100 -0.242 0.000 1.113 140 Y CB -0.627 37.558 38.460 -0.459 0.000 0.981 140 Y HN 0.045 nan 8.280 nan 0.000 0.487 141 I N -0.104 120.328 120.570 -0.231 0.000 2.143 141 I HA -0.483 3.687 4.170 0.001 0.000 0.245 141 I C 2.387 178.428 176.117 -0.126 0.000 1.068 141 I CA 2.200 63.315 61.300 -0.308 0.000 1.326 141 I CB -0.679 37.084 38.000 -0.396 0.000 1.028 141 I HN 0.431 nan 8.210 nan 0.000 0.412 142 H N -0.238 118.747 119.070 -0.141 0.000 2.353 142 H HA -0.128 4.429 4.556 0.001 0.000 0.300 142 H C 2.485 177.766 175.328 -0.079 0.000 1.090 142 H CA 1.148 57.150 56.048 -0.077 0.000 1.327 142 H CB 0.021 29.763 29.762 -0.033 0.000 1.383 142 H HN 0.326 nan 8.280 nan 0.000 0.508 143 S N 0.795 116.502 115.700 0.011 0.000 2.420 143 S HA -0.181 4.290 4.470 0.001 0.000 0.237 143 S C 2.219 176.787 174.600 -0.055 0.000 1.023 143 S CA 0.833 59.014 58.200 -0.033 0.000 0.991 143 S CB -0.137 63.016 63.200 -0.078 0.000 0.792 143 S HN 0.502 nan 8.310 nan 0.000 0.488 144 A N 0.632 123.385 122.820 -0.112 0.000 2.235 144 A HA 0.176 4.497 4.320 0.001 0.000 0.208 144 A C 0.615 178.233 177.584 0.058 0.000 1.172 144 A CA 0.422 52.452 52.037 -0.010 0.000 0.786 144 A CB -0.338 18.639 19.000 -0.039 0.000 0.804 144 A HN 0.290 nan 8.150 nan 0.000 0.479 145 D N -1.111 119.309 120.400 0.033 0.000 2.739 145 D HA -0.120 4.520 4.640 0.001 0.000 0.240 145 D C -0.771 175.548 176.300 0.031 0.000 1.114 145 D CA 0.664 54.688 54.000 0.041 0.000 0.695 145 D CB -1.131 39.708 40.800 0.064 0.000 1.078 145 D HN 0.241 nan 8.370 nan 0.000 0.434 146 I N 1.277 121.859 120.570 0.020 0.000 2.466 146 I HA 0.414 4.584 4.170 0.001 0.000 0.289 146 I C 0.709 176.881 176.117 0.092 0.000 1.026 146 I CA -0.686 60.617 61.300 0.005 0.000 1.078 146 I CB 1.657 39.616 38.000 -0.069 0.000 1.249 146 I HN -0.024 nan 8.210 nan 0.000 0.429 147 I N 4.986 125.614 120.570 0.096 0.000 2.392 147 I HA 0.233 4.403 4.170 0.001 0.000 0.295 147 I C 1.501 177.735 176.117 0.195 0.000 0.985 147 I CA -0.640 60.760 61.300 0.167 0.000 1.221 147 I CB 1.732 39.816 38.000 0.141 0.000 1.366 147 I HN 0.585 nan 8.210 nan 0.000 0.467 148 H N 6.356 125.523 119.070 0.163 0.000 2.299 148 H HA -0.027 4.529 4.556 0.001 0.000 0.302 148 H C 1.171 176.555 175.328 0.093 0.000 1.078 148 H CA 2.103 58.241 56.048 0.150 0.000 1.323 148 H CB 0.415 30.252 29.762 0.125 0.000 1.381 148 H HN 0.628 nan 8.280 nan 0.000 0.498 149 R N -1.102 119.573 120.500 0.292 0.000 3.590 149 R HA -0.179 4.162 4.340 0.001 0.000 0.463 149 R C -0.405 175.967 176.300 0.120 0.000 0.657 149 R CA 1.347 57.529 56.100 0.136 0.000 1.512 149 R CB -1.411 28.951 30.300 0.104 0.000 2.154 149 R HN 0.369 nan 8.270 nan 0.000 0.409 150 D N 0.145 120.722 120.400 0.295 0.000 3.216 150 D HA 0.166 4.806 4.640 0.001 0.000 0.348 150 D C -1.254 174.981 176.300 -0.108 0.000 1.407 150 D CA -0.367 53.712 54.000 0.132 0.000 0.744 150 D CB 0.355 41.236 40.800 0.134 0.000 1.264 150 D HN 0.022 nan 8.370 nan 0.000 0.543 151 L N 2.133 123.081 121.223 -0.459 0.000 2.410 151 L HA 0.385 4.725 4.340 0.001 0.000 0.273 151 L C -0.021 176.660 176.870 -0.314 0.000 1.144 151 L CA 0.704 55.119 54.840 -0.708 0.000 0.863 151 L CB 0.070 41.808 42.059 -0.534 0.000 1.140 151 L HN 0.192 nan 8.230 nan 0.000 0.463 152 K N 2.972 123.174 120.400 -0.330 0.000 2.579 152 K HA 0.499 4.819 4.320 0.001 0.000 0.284 152 K C -2.719 173.642 176.600 -0.398 0.000 0.990 152 K CA -1.656 54.341 56.287 -0.483 0.000 0.880 152 K CB 0.729 33.001 32.500 -0.379 0.000 1.488 152 K HN 0.032 nan 8.250 nan 0.000 0.425 153 P HA -0.224 nan 4.420 nan 0.000 0.217 153 P C 0.852 178.087 177.300 -0.107 0.000 1.148 153 P CA 1.643 64.598 63.100 -0.241 0.000 0.828 153 P CB 0.052 31.630 31.700 -0.203 0.000 0.783 154 S N -2.786 112.863 115.700 -0.085 0.000 2.701 154 S HA 0.096 4.566 4.470 0.001 0.000 0.220 154 S C 1.190 175.853 174.600 0.106 0.000 0.954 154 S CA 0.104 58.321 58.200 0.028 0.000 0.936 154 S CB -0.854 62.348 63.200 0.003 0.000 0.777 154 S HN 0.030 nan 8.310 nan 0.000 0.518 155 N N 0.944 119.667 118.700 0.038 0.000 2.238 155 N HA 0.376 5.117 4.740 0.001 0.000 0.235 155 N C -1.129 174.421 175.510 0.066 0.000 1.209 155 N CA 0.020 53.132 53.050 0.104 0.000 0.879 155 N CB 0.712 39.253 38.487 0.091 0.000 1.136 155 N HN 0.427 nan 8.380 nan 0.000 0.517 156 L N 0.815 122.043 121.223 0.008 0.000 2.372 156 L HA 0.633 4.974 4.340 0.001 0.000 0.274 156 L C -0.111 176.733 176.870 -0.043 0.000 0.988 156 L CA -0.922 53.905 54.840 -0.023 0.000 0.833 156 L CB 1.964 43.986 42.059 -0.062 0.000 1.236 156 L HN -0.151 nan 8.230 nan 0.000 0.410 157 A N 3.693 126.478 122.820 -0.058 0.000 2.366 157 A HA 0.757 5.077 4.320 0.001 0.000 0.272 157 A C -0.353 177.189 177.584 -0.070 0.000 1.135 157 A CA -0.309 51.677 52.037 -0.085 0.000 0.804 157 A CB 0.834 19.772 19.000 -0.103 0.000 1.064 157 A HN 0.444 nan 8.150 nan 0.000 0.499 158 V N 3.792 123.667 119.914 -0.065 0.000 2.760 158 V HA 0.328 4.449 4.120 0.001 0.000 0.309 158 V C -0.287 175.779 176.094 -0.048 0.000 1.077 158 V CA -0.758 61.503 62.300 -0.066 0.000 0.910 158 V CB 1.968 33.752 31.823 -0.065 0.000 1.008 158 V HN 1.158 nan 8.190 nan 0.000 0.424 159 N N 2.966 121.641 118.700 -0.042 0.000 2.717 159 N HA 0.347 5.087 4.740 0.001 0.000 0.314 159 N C 0.742 176.242 175.510 -0.016 0.000 1.324 159 N CA -0.567 52.468 53.050 -0.024 0.000 0.902 159 N CB 0.415 38.890 38.487 -0.019 0.000 1.126 159 N HN 0.415 nan 8.380 nan 0.000 0.579 160 E N -0.324 119.872 120.200 -0.006 0.000 2.072 160 E HA -0.123 4.228 4.350 0.001 0.000 0.191 160 E C 0.529 177.128 176.600 -0.002 0.000 0.985 160 E CA 1.062 57.460 56.400 -0.003 0.000 0.801 160 E CB -0.400 29.302 29.700 0.003 0.000 0.750 160 E HN 0.575 nan 8.360 nan 0.000 0.452 161 D N -0.023 120.383 120.400 0.011 0.000 2.384 161 D HA -0.091 4.549 4.640 0.001 0.000 0.222 161 D C 0.437 176.791 176.300 0.089 0.000 0.976 161 D CA 0.450 54.474 54.000 0.040 0.000 0.915 161 D CB -0.068 40.763 40.800 0.051 0.000 0.896 161 D HN 0.102 nan 8.370 nan 0.000 0.523 162 C N 1.175 120.496 119.300 0.034 0.000 4.549 162 C HA -0.151 4.310 4.460 0.001 0.000 0.290 162 C C 0.266 175.200 174.990 -0.093 0.000 1.328 162 C CA -0.284 58.737 59.018 0.006 0.000 2.002 162 C CB -2.383 25.404 27.740 0.077 0.000 1.238 162 C HN 0.335 nan 8.230 nan 0.000 0.780 163 E N -0.218 119.941 120.200 -0.068 0.000 2.249 163 E HA 0.629 4.980 4.350 0.001 0.000 0.280 163 E C -0.059 176.443 176.600 -0.165 0.000 1.016 163 E CA -0.275 56.046 56.400 -0.131 0.000 0.830 163 E CB 1.371 31.048 29.700 -0.038 0.000 1.081 163 E HN 0.551 nan 8.360 nan 0.000 0.395 164 L N 2.278 123.374 121.223 -0.212 0.000 2.333 164 L HA 0.566 4.907 4.340 0.001 0.000 0.269 164 L C -1.313 175.496 176.870 -0.100 0.000 1.010 164 L CA -0.587 54.156 54.840 -0.161 0.000 0.818 164 L CB 1.252 43.184 42.059 -0.211 0.000 1.306 164 L HN 0.399 nan 8.230 nan 0.000 0.430 165 K N 4.512 124.875 120.400 -0.062 0.000 2.513 165 K HA 0.502 4.823 4.320 0.001 0.000 0.251 165 K C -1.343 175.269 176.600 0.020 0.000 0.939 165 K CA -0.477 55.803 56.287 -0.010 0.000 0.793 165 K CB 2.242 34.751 32.500 0.014 0.000 1.241 165 K HN 0.485 nan 8.250 nan 0.000 0.431 166 I N 4.595 125.203 120.570 0.063 0.000 2.519 166 I HA 0.259 4.429 4.170 0.001 0.000 0.287 166 I C -0.098 176.186 176.117 0.279 0.000 1.047 166 I CA -0.377 61.013 61.300 0.150 0.000 1.381 166 I CB 0.450 38.542 38.000 0.154 0.000 1.417 166 I HN 0.307 nan 8.210 nan 0.000 0.540 167 L N 3.576 124.955 121.223 0.261 0.000 2.257 167 L HA 0.475 4.816 4.340 0.001 0.000 0.257 167 L C 0.158 177.058 176.870 0.050 0.000 1.033 167 L CA -0.946 53.968 54.840 0.124 0.000 0.835 167 L CB 1.181 43.265 42.059 0.040 0.000 1.398 167 L HN 0.596 nan 8.230 nan 0.000 0.429 168 D N 0.991 121.230 120.400 -0.268 0.000 2.751 168 D HA -0.199 4.441 4.640 0.001 0.000 0.233 168 D C -0.446 175.491 176.300 -0.606 0.000 1.149 168 D CA 1.011 54.792 54.000 -0.364 0.000 0.682 168 D CB -0.672 40.070 40.800 -0.096 0.000 1.068 168 D HN 0.336 nan 8.370 nan 0.000 0.429 169 F N -1.763 117.895 119.950 -0.487 0.000 2.362 169 F HA 0.535 5.062 4.527 0.001 0.000 0.311 169 F C 1.718 177.314 175.800 -0.340 0.000 1.161 169 F CA -0.311 57.287 58.000 -0.671 0.000 1.085 169 F CB 0.227 38.966 39.000 -0.434 0.000 1.311 169 F HN -0.076 nan 8.300 nan 0.000 0.524 170 G N 0.718 109.508 108.800 -0.017 0.000 2.258 170 G HA2 -0.259 3.702 3.960 0.001 0.000 0.274 170 G HA3 -0.259 3.702 3.960 0.001 0.000 0.274 170 G C -0.697 174.146 174.900 -0.095 0.000 1.021 170 G CA 0.366 45.441 45.100 -0.042 0.000 0.798 170 G HN 0.645 nan 8.290 nan 0.000 0.507 171 L N -0.325 120.828 121.223 -0.116 0.000 2.341 171 L HA 0.741 5.082 4.340 0.001 0.000 0.278 171 L C 0.770 177.606 176.870 -0.057 0.000 1.005 171 L CA -0.834 53.946 54.840 -0.099 0.000 0.818 171 L CB 2.053 44.022 42.059 -0.150 0.000 1.259 171 L HN 0.217 nan 8.230 nan 0.000 0.418 172 A N 3.551 126.354 122.820 -0.029 0.000 2.476 172 A HA 0.263 4.583 4.320 0.001 0.000 0.275 172 A C 0.206 177.768 177.584 -0.037 0.000 1.133 172 A CA -0.273 51.761 52.037 -0.004 0.000 0.797 172 A CB -0.223 18.794 19.000 0.029 0.000 1.081 172 A HN 0.607 nan 8.150 nan 0.000 0.510 173 R N 3.409 123.875 120.500 -0.058 0.000 3.266 173 R HA 0.136 4.477 4.340 0.001 0.000 0.224 173 R C 0.355 176.585 176.300 -0.116 0.000 1.525 173 R CA -0.131 55.882 56.100 -0.145 0.000 1.364 173 R CB -0.831 29.408 30.300 -0.101 0.000 1.276 173 R HN 0.984 nan 8.270 nan 0.000 0.660 174 H N -0.485 118.577 119.070 -0.013 0.000 2.411 174 H HA 0.064 4.621 4.556 0.001 0.000 0.386 174 H C 0.220 175.544 175.328 -0.005 0.000 2.052 174 H CA -0.082 55.961 56.048 -0.008 0.000 1.421 174 H CB -0.055 29.701 29.762 -0.010 0.000 1.571 174 H HN 0.324 nan 8.280 nan 0.000 0.537 175 T N -3.586 111.146 114.554 0.296 0.000 2.887 175 T HA 0.533 4.884 4.350 0.001 0.000 0.288 175 T C -0.309 174.498 174.700 0.179 0.000 1.021 175 T CA -0.028 62.178 62.100 0.176 0.000 1.000 175 T CB 2.672 71.591 68.868 0.086 0.000 1.034 175 T HN 0.870 nan 8.240 nan 0.000 0.467 176 D N 0.039 120.510 120.400 0.118 0.000 1.851 176 D HA 0.014 4.655 4.640 0.001 0.000 0.043 176 D C 0.363 176.693 176.300 0.049 0.000 1.455 176 D CA 0.042 54.087 54.000 0.075 0.000 0.692 176 D CB -0.321 40.537 40.800 0.096 0.000 3.189 176 D HN 0.514 nan 8.370 nan 0.000 0.192 177 D N -0.006 120.425 120.400 0.050 0.000 3.105 177 D HA 0.207 4.847 4.640 0.001 0.000 0.291 177 D C 0.072 176.385 176.300 0.022 0.000 1.218 177 D CA 0.390 54.407 54.000 0.029 0.000 1.029 177 D CB 0.217 41.028 40.800 0.019 0.000 1.207 177 D HN 0.329 nan 8.370 nan 0.000 0.437 178 E N 0.233 120.437 120.200 0.007 0.000 2.570 178 E HA -0.009 4.341 4.350 0.001 0.000 0.263 178 E C 0.976 177.577 176.600 0.001 0.000 1.390 178 E CA 0.388 56.779 56.400 -0.015 0.000 1.115 178 E CB 0.379 30.047 29.700 -0.053 0.000 0.970 178 E HN 0.170 nan 8.360 nan 0.000 0.545 179 M N -1.702 117.889 119.600 -0.015 0.000 2.845 179 M HA -0.256 4.225 4.480 0.001 0.000 0.161 179 M C -0.779 175.583 176.300 0.103 0.000 0.677 179 M CA 1.888 57.193 55.300 0.009 0.000 0.616 179 M CB -0.889 31.718 32.600 0.010 0.000 2.246 179 M HN 0.491 nan 8.290 nan 0.000 0.267 180 T N 0.891 115.508 114.554 0.105 0.000 2.847 180 T HA 0.591 4.941 4.350 0.001 0.000 0.291 180 T C -0.046 174.719 174.700 0.107 0.000 0.998 180 T CA 0.195 62.387 62.100 0.152 0.000 0.967 180 T CB 1.565 70.474 68.868 0.068 0.000 0.954 180 T HN 0.893 nan 8.240 nan 0.000 0.441 181 G N 2.073 110.956 108.800 0.139 0.000 2.788 181 G HA2 -0.051 3.909 3.960 0.001 0.000 0.301 181 G HA3 -0.051 3.909 3.960 0.001 0.000 0.301 181 G C -0.118 174.912 174.900 0.217 0.000 1.000 181 G CA -0.400 44.781 45.100 0.135 0.000 1.267 181 G HN 0.822 nan 8.290 nan 0.000 0.578 182 Y N -2.895 117.433 120.300 0.046 0.000 4.897 182 Y HA -0.378 4.173 4.550 0.001 0.000 0.263 182 Y C 1.927 177.821 175.900 -0.011 0.000 0.945 182 Y CA 2.256 60.379 58.100 0.039 0.000 1.858 182 Y CB -1.875 36.606 38.460 0.034 0.000 1.296 182 Y HN 1.949 nan 8.280 nan 0.000 0.490 183 V N -0.550 119.425 119.914 0.101 0.000 2.788 183 V HA 0.426 4.546 4.120 0.001 0.000 0.307 183 V C 1.105 177.034 176.094 -0.274 0.000 1.069 183 V CA 0.158 62.416 62.300 -0.070 0.000 1.173 183 V CB 1.414 33.188 31.823 -0.082 0.000 0.925 183 V HN 0.637 nan 8.190 nan 0.000 0.492 184 A N 2.823 125.342 122.820 -0.502 0.000 2.476 184 A HA 0.366 4.686 4.320 0.001 0.000 0.263 184 A C 1.374 178.618 177.584 -0.567 0.000 1.342 184 A CA 0.408 51.794 52.037 -1.084 0.000 0.926 184 A CB -0.954 17.301 19.000 -1.241 0.000 1.019 184 A HN 1.469 nan 8.150 nan 0.000 0.515 185 T N -4.576 109.786 114.554 -0.321 0.000 3.215 185 T HA 0.349 4.700 4.350 0.001 0.000 0.271 185 T C 0.874 175.509 174.700 -0.108 0.000 1.012 185 T CA -0.218 61.786 62.100 -0.160 0.000 0.899 185 T CB -0.161 68.628 68.868 -0.131 0.000 1.089 185 T HN 0.428 nan 8.240 nan 0.000 0.552 186 R N -1.350 119.077 120.500 -0.121 0.000 2.555 186 R HA 0.254 4.595 4.340 0.001 0.000 0.312 186 R C 0.673 177.059 176.300 0.143 0.000 0.938 186 R CA -0.331 55.745 56.100 -0.040 0.000 1.112 186 R CB 0.182 30.417 30.300 -0.109 0.000 1.535 186 R HN 0.294 nan 8.270 nan 0.000 0.525 187 W N -0.030 121.248 121.300 -0.037 0.000 2.421 187 W HA -0.054 4.606 4.660 0.001 0.000 0.270 187 W C 0.731 177.057 176.519 -0.322 0.000 1.233 187 W CA 0.836 58.064 57.345 -0.196 0.000 1.226 187 W CB -0.273 28.980 29.460 -0.346 0.000 1.121 187 W HN 0.110 nan 8.180 nan 0.000 0.579 188 Y N -1.037 119.451 120.300 0.312 0.000 2.557 188 Y HA 0.299 4.849 4.550 0.001 0.000 0.247 188 Y C 1.103 177.148 175.900 0.242 0.000 1.164 188 Y CA -0.831 57.433 58.100 0.274 0.000 1.218 188 Y CB -0.303 38.260 38.460 0.171 0.000 1.210 188 Y HN -0.400 nan 8.280 nan 0.000 0.529 189 R N 1.130 121.755 120.500 0.208 0.000 2.531 189 R HA 0.596 4.936 4.340 0.001 0.000 0.273 189 R C 0.170 176.335 176.300 -0.225 0.000 1.070 189 R CA -0.353 55.752 56.100 0.008 0.000 1.112 189 R CB 0.802 31.034 30.300 -0.114 0.000 1.049 189 R HN 0.169 nan 8.270 nan 0.000 0.508 190 A N 3.911 126.504 122.820 -0.379 0.000 2.450 190 A HA 0.213 4.533 4.320 0.001 0.000 0.255 190 A C -1.608 175.461 177.584 -0.859 0.000 1.096 190 A CA -1.324 50.244 52.037 -0.781 0.000 0.778 190 A CB 0.242 18.967 19.000 -0.458 0.000 1.031 190 A HN 0.475 nan 8.150 nan 0.000 0.494 191 P HA -0.316 nan 4.420 nan 0.000 0.216 191 P C 1.469 178.026 177.300 -1.238 0.000 1.167 191 P CA 2.159 64.674 63.100 -0.976 0.000 0.933 191 P CB 0.006 31.195 31.700 -0.851 0.000 0.793 192 E N -0.193 119.359 120.200 -1.079 0.000 2.169 192 E HA -0.234 4.116 4.350 0.001 0.000 0.202 192 E C 1.950 177.974 176.600 -0.960 0.000 1.016 192 E CA 1.606 57.394 56.400 -1.021 0.000 0.817 192 E CB -1.480 28.035 29.700 -0.308 0.000 0.736 192 E HN 0.313 nan 8.360 nan 0.000 0.462 193 I N 0.156 120.281 120.570 -0.741 0.000 2.614 193 I HA -0.213 3.958 4.170 0.001 0.000 0.258 193 I C 2.462 178.293 176.117 -0.476 0.000 1.189 193 I CA 0.633 61.595 61.300 -0.564 0.000 1.462 193 I CB -0.243 37.436 38.000 -0.536 0.000 1.092 193 I HN 0.045 nan 8.210 nan 0.000 0.442 194 M N -0.034 119.192 119.600 -0.624 0.000 2.108 194 M HA -0.164 4.317 4.480 0.001 0.000 0.257 194 M C 1.250 177.476 176.300 -0.123 0.000 1.071 194 M CA 1.850 56.920 55.300 -0.384 0.000 1.093 194 M CB -0.235 32.118 32.600 -0.411 0.000 1.345 194 M HN 0.182 nan 8.290 nan 0.000 0.403 195 L N 0.103 121.199 121.223 -0.212 0.000 2.725 195 L HA 0.281 4.621 4.340 0.001 0.000 0.270 195 L C -0.307 176.732 176.870 0.281 0.000 1.422 195 L CA -0.295 54.669 54.840 0.207 0.000 0.770 195 L CB -0.153 42.264 42.059 0.597 0.000 1.081 195 L HN 0.191 nan 8.230 nan 0.000 0.527 196 N N 1.541 120.279 118.700 0.063 0.000 2.805 196 N HA -0.224 4.516 4.740 0.001 0.000 0.280 196 N C -0.996 174.705 175.510 0.317 0.000 0.982 196 N CA 0.957 54.098 53.050 0.152 0.000 0.846 196 N CB -0.254 38.320 38.487 0.145 0.000 0.932 196 N HN 0.365 nan 8.380 nan 0.000 0.583 197 W N 3.716 125.059 121.300 0.071 0.000 2.529 197 W HA 0.153 4.813 4.660 0.001 0.000 0.319 197 W C 1.599 178.169 176.519 0.084 0.000 1.362 197 W CA -0.760 56.618 57.345 0.055 0.000 1.348 197 W CB -0.944 28.532 29.460 0.025 0.000 1.403 197 W HN 0.275 nan 8.180 nan 0.000 0.519 198 M N 0.353 120.107 119.600 0.257 0.000 7.319 198 M HA -0.314 4.167 4.480 0.001 0.000 0.276 198 M C -0.361 176.018 176.300 0.133 0.000 0.480 198 M CA 1.207 56.612 55.300 0.174 0.000 1.311 198 M CB -0.954 31.742 32.600 0.160 0.000 0.421 198 M HN 0.622 nan 8.290 nan 0.000 0.242 199 H N 2.390 121.454 119.070 -0.010 0.000 2.923 199 H HA 0.365 4.922 4.556 0.001 0.000 0.251 199 H C -0.677 174.562 175.328 -0.147 0.000 1.741 199 H CA 0.268 56.226 56.048 -0.149 0.000 1.387 199 H CB -0.915 28.777 29.762 -0.115 0.000 1.740 199 H HN 0.494 nan 8.280 nan 0.000 0.544 200 Y N 2.274 122.577 120.300 0.005 0.000 2.805 200 Y HA -0.048 4.502 4.550 0.001 0.000 0.337 200 Y C 0.479 176.383 175.900 0.006 0.000 1.252 200 Y CA -0.893 57.210 58.100 0.004 0.000 1.515 200 Y CB 0.162 38.591 38.460 -0.051 0.000 1.305 200 Y HN 0.461 nan 8.280 nan 0.000 0.600 201 N N 1.647 120.492 118.700 0.241 0.000 2.465 201 N HA 0.091 4.832 4.740 0.001 0.000 0.294 201 N C 0.479 176.085 175.510 0.161 0.000 1.333 201 N CA 0.122 53.261 53.050 0.148 0.000 0.932 201 N CB -0.167 38.371 38.487 0.084 0.000 1.092 201 N HN 0.817 nan 8.380 nan 0.000 0.519 202 Q N -1.759 118.038 119.800 -0.006 0.000 2.320 202 Q HA 0.066 4.407 4.340 0.001 0.000 0.201 202 Q C 0.313 176.255 176.000 -0.098 0.000 0.910 202 Q CA 0.556 56.266 55.803 -0.155 0.000 0.946 202 Q CB -0.419 27.974 28.738 -0.576 0.000 1.062 202 Q HN 0.764 nan 8.270 nan 0.000 0.503 203 T N -1.732 112.833 114.554 0.018 0.000 3.035 203 T HA -0.062 4.288 4.350 0.001 0.000 0.268 203 T C 1.930 176.702 174.700 0.121 0.000 1.109 203 T CA 0.808 62.962 62.100 0.090 0.000 1.119 203 T CB -0.537 68.393 68.868 0.104 0.000 0.900 203 T HN 0.282 nan 8.240 nan 0.000 0.503 204 V N 0.518 120.471 119.914 0.065 0.000 2.380 204 V HA -0.212 3.908 4.120 0.001 0.000 0.251 204 V C 2.114 178.272 176.094 0.107 0.000 1.063 204 V CA 2.139 64.447 62.300 0.013 0.000 1.055 204 V CB -0.957 30.765 31.823 -0.168 0.000 0.657 204 V HN 0.247 nan 8.190 nan 0.000 0.455 205 D N 0.434 120.919 120.400 0.142 0.000 2.178 205 D HA -0.041 4.600 4.640 0.001 0.000 0.202 205 D C 2.118 178.512 176.300 0.157 0.000 0.974 205 D CA 1.314 55.414 54.000 0.167 0.000 0.841 205 D CB -0.110 40.864 40.800 0.289 0.000 0.953 205 D HN 0.449 nan 8.370 nan 0.000 0.478 206 I N 0.063 120.747 120.570 0.188 0.000 2.439 206 I HA -0.183 3.987 4.170 0.001 0.000 0.251 206 I C 2.336 178.547 176.117 0.157 0.000 1.139 206 I CA 0.522 61.913 61.300 0.152 0.000 1.438 206 I CB -0.954 37.141 38.000 0.157 0.000 1.085 206 I HN 0.271 nan 8.210 nan 0.000 0.427 207 W N 2.349 123.676 121.300 0.044 0.000 2.355 207 W HA -0.219 4.441 4.660 0.001 0.000 0.309 207 W C 2.499 179.060 176.519 0.070 0.000 1.206 207 W CA 1.767 59.140 57.345 0.047 0.000 1.284 207 W CB -0.318 29.142 29.460 0.001 0.000 1.145 207 W HN 0.086 nan 8.180 nan 0.000 0.502 208 S N 0.913 116.786 115.700 0.289 0.000 2.365 208 S HA -0.218 4.252 4.470 0.001 0.000 0.225 208 S C 1.853 176.503 174.600 0.083 0.000 1.039 208 S CA 1.990 60.317 58.200 0.212 0.000 1.033 208 S CB -0.828 62.450 63.200 0.131 0.000 0.887 208 S HN 0.150 nan 8.310 nan 0.000 0.447 209 V N 1.691 121.622 119.914 0.028 0.000 2.343 209 V HA -0.159 3.961 4.120 0.001 0.000 0.247 209 V C 2.673 178.742 176.094 -0.041 0.000 1.051 209 V CA 1.915 64.207 62.300 -0.014 0.000 1.036 209 V CB -1.654 30.160 31.823 -0.014 0.000 0.654 209 V HN 0.587 nan 8.190 nan 0.000 0.451 210 G N -0.882 107.860 108.800 -0.097 0.000 2.440 210 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 210 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 210 G C 1.714 176.483 174.900 -0.218 0.000 1.154 210 G CA 1.464 46.445 45.100 -0.198 0.000 0.767 210 G HN 0.551 nan 8.290 nan 0.000 0.552 211 C N 0.393 119.595 119.300 -0.164 0.000 2.432 211 C HA 0.054 4.514 4.460 0.001 0.000 0.277 211 C C 2.823 177.852 174.990 0.065 0.000 1.249 211 C CA 0.465 59.461 59.018 -0.036 0.000 1.725 211 C CB -1.071 26.764 27.740 0.160 0.000 2.028 211 C HN 0.472 nan 8.230 nan 0.000 0.477 212 I N 0.639 121.295 120.570 0.142 0.000 2.127 212 I HA -0.343 3.828 4.170 0.001 0.000 0.241 212 I C 2.717 178.843 176.117 0.015 0.000 1.075 212 I CA 2.065 63.429 61.300 0.106 0.000 1.334 212 I CB -0.576 37.432 38.000 0.014 0.000 1.040 212 I HN 0.382 nan 8.210 nan 0.000 0.405 213 M N 0.805 120.382 119.600 -0.038 0.000 2.082 213 M HA -0.268 4.212 4.480 0.001 0.000 0.258 213 M C 2.459 178.674 176.300 -0.141 0.000 1.069 213 M CA 2.410 57.670 55.300 -0.068 0.000 1.102 213 M CB -0.190 32.357 32.600 -0.089 0.000 1.336 213 M HN 0.303 nan 8.290 nan 0.000 0.404 214 A N 0.056 122.734 122.820 -0.237 0.000 1.859 214 A HA -0.308 4.012 4.320 0.001 0.000 0.217 214 A C 1.919 179.440 177.584 -0.104 0.000 1.198 214 A CA 2.353 54.200 52.037 -0.317 0.000 0.629 214 A CB -1.226 17.573 19.000 -0.336 0.000 0.830 214 A HN 0.728 nan 8.150 nan 0.000 0.446 215 E N -0.260 119.913 120.200 -0.044 0.000 2.097 215 E HA -0.212 4.139 4.350 0.001 0.000 0.196 215 E C 1.940 178.553 176.600 0.021 0.000 1.000 215 E CA 1.437 57.844 56.400 0.012 0.000 0.804 215 E CB -0.264 29.494 29.700 0.096 0.000 0.740 215 E HN 0.636 nan 8.360 nan 0.000 0.454 216 L N 0.247 121.480 121.223 0.016 0.000 2.017 216 L HA -0.220 4.121 4.340 0.001 0.000 0.208 216 L C 2.558 179.444 176.870 0.027 0.000 1.073 216 L CA 1.061 55.919 54.840 0.030 0.000 0.745 216 L CB -0.547 41.535 42.059 0.038 0.000 0.894 216 L HN 0.292 nan 8.230 nan 0.000 0.432 217 L N -0.620 120.605 121.223 0.002 0.000 1.973 217 L HA -0.172 4.168 4.340 0.001 0.000 0.208 217 L C 2.900 179.791 176.870 0.035 0.000 1.073 217 L CA 1.975 56.822 54.840 0.011 0.000 0.746 217 L CB -1.308 40.728 42.059 -0.037 0.000 0.891 217 L HN 0.401 nan 8.230 nan 0.000 0.433 218 T N -2.455 112.132 114.554 0.055 0.000 2.777 218 T HA -0.018 4.333 4.350 0.001 0.000 0.266 218 T C 1.538 176.248 174.700 0.016 0.000 1.040 218 T CA 1.223 63.353 62.100 0.050 0.000 1.141 218 T CB -0.274 68.631 68.868 0.061 0.000 0.868 218 T HN 0.601 nan 8.240 nan 0.000 0.444 219 G N 0.866 109.674 108.800 0.014 0.000 2.148 219 G HA2 -0.165 3.795 3.960 0.001 0.000 0.203 219 G HA3 -0.165 3.795 3.960 0.001 0.000 0.203 219 G C 0.035 174.934 174.900 -0.002 0.000 0.993 219 G CA 0.040 45.147 45.100 0.012 0.000 0.661 219 G HN 0.851 nan 8.290 nan 0.000 0.518 220 R N 0.111 120.597 120.500 -0.023 0.000 2.651 220 R HA 0.536 4.877 4.340 0.001 0.000 0.278 220 R C -0.060 176.184 176.300 -0.093 0.000 1.010 220 R CA -0.330 55.735 56.100 -0.058 0.000 0.896 220 R CB 0.992 31.237 30.300 -0.091 0.000 1.211 220 R HN 0.089 nan 8.270 nan 0.000 0.456 221 T N 3.830 118.311 114.554 -0.121 0.000 2.923 221 T HA -0.056 4.295 4.350 0.001 0.000 0.304 221 T C 1.262 175.775 174.700 -0.312 0.000 1.044 221 T CA 0.221 62.201 62.100 -0.200 0.000 1.141 221 T CB 0.435 69.085 68.868 -0.363 0.000 1.023 221 T HN 0.441 nan 8.240 nan 0.000 0.533 222 L N 2.832 123.847 121.223 -0.347 0.000 2.034 222 L HA 0.287 4.628 4.340 0.001 0.000 0.203 222 L C 0.568 177.011 176.870 -0.712 0.000 1.074 222 L CA 1.660 56.181 54.840 -0.533 0.000 0.748 222 L CB -0.009 41.696 42.059 -0.589 0.000 0.905 222 L HN 0.636 nan 8.230 nan 0.000 0.439 223 F N 1.450 121.232 119.950 -0.280 0.000 2.366 223 F HA 0.368 4.896 4.527 0.001 0.000 0.328 223 F C -1.991 173.524 175.800 -0.476 0.000 1.180 223 F CA -2.402 55.450 58.000 -0.248 0.000 1.232 223 F CB 0.071 39.032 39.000 -0.064 0.000 1.513 223 F HN 0.060 nan 8.300 nan 0.000 0.540 224 P HA 0.131 nan 4.420 nan 0.000 0.231 224 P C 0.613 177.631 177.300 -0.469 0.000 1.811 224 P CA 0.276 62.634 63.100 -1.238 0.000 1.051 224 P CB 0.389 31.392 31.700 -1.162 0.000 1.951 225 G N 1.490 110.231 108.800 -0.098 0.000 2.634 225 G HA2 0.260 4.220 3.960 0.001 0.000 0.255 225 G HA3 0.260 4.220 3.960 0.001 0.000 0.255 225 G C 0.860 175.902 174.900 0.237 0.000 1.205 225 G CA -0.144 45.019 45.100 0.104 0.000 0.884 225 G HN 0.352 nan 8.290 nan 0.000 0.549 226 T N -2.784 111.802 114.554 0.054 0.000 3.132 226 T HA 0.329 4.679 4.350 0.001 0.000 0.274 226 T C -0.005 174.516 174.700 -0.298 0.000 1.011 226 T CA 0.532 62.554 62.100 -0.131 0.000 0.899 226 T CB -0.238 68.412 68.868 -0.364 0.000 1.089 226 T HN 0.866 nan 8.240 nan 0.000 0.543 227 D N -0.752 119.595 120.400 -0.090 0.000 3.133 227 D HA -0.056 4.585 4.640 0.001 0.000 0.282 227 D C -0.232 176.071 176.300 0.005 0.000 1.059 227 D CA -0.567 53.410 54.000 -0.039 0.000 0.721 227 D CB -0.071 40.678 40.800 -0.084 0.000 1.558 227 D HN -0.028 nan 8.370 nan 0.000 0.467 228 H N 0.288 119.325 119.070 -0.056 0.000 2.286 228 H HA -0.225 4.331 4.556 0.001 0.000 0.284 228 H C 1.974 177.262 175.328 -0.065 0.000 1.116 228 H CA 2.979 58.989 56.048 -0.064 0.000 1.175 228 H CB -0.148 29.566 29.762 -0.080 0.000 1.347 228 H HN 0.416 nan 8.280 nan 0.000 0.475 229 I N 0.113 120.705 120.570 0.036 0.000 2.113 229 I HA -0.207 3.964 4.170 0.001 0.000 0.238 229 I C 2.357 178.498 176.117 0.039 0.000 1.070 229 I CA 1.569 62.866 61.300 -0.004 0.000 1.332 229 I CB -1.301 36.665 38.000 -0.056 0.000 1.044 229 I HN 0.291 nan 8.210 nan 0.000 0.402 230 D N 0.664 121.073 120.400 0.014 0.000 2.106 230 D HA -0.291 4.349 4.640 0.001 0.000 0.191 230 D C 2.179 178.500 176.300 0.035 0.000 0.997 230 D CA 1.806 55.819 54.000 0.020 0.000 0.834 230 D CB -0.102 40.687 40.800 -0.017 0.000 0.956 230 D HN 0.239 nan 8.370 nan 0.000 0.448 231 Q N -0.605 119.209 119.800 0.022 0.000 2.197 231 Q HA -0.133 4.207 4.340 0.001 0.000 0.207 231 Q C 1.977 177.973 176.000 -0.007 0.000 0.984 231 Q CA 1.136 56.952 55.803 0.022 0.000 0.869 231 Q CB -0.594 28.140 28.738 -0.006 0.000 0.906 231 Q HN 0.406 nan 8.270 nan 0.000 0.426 232 L N 0.371 121.596 121.223 0.005 0.000 1.988 232 L HA -0.097 4.243 4.340 0.001 0.000 0.207 232 L C 1.788 178.695 176.870 0.061 0.000 1.071 232 L CA 2.003 56.857 54.840 0.024 0.000 0.744 232 L CB -0.685 41.434 42.059 0.100 0.000 0.893 232 L HN 0.131 nan 8.230 nan 0.000 0.433 233 K N -0.563 119.896 120.400 0.099 0.000 2.074 233 K HA -0.188 4.132 4.320 0.001 0.000 0.209 233 K C 2.069 178.732 176.600 0.105 0.000 1.048 233 K CA 1.826 58.175 56.287 0.103 0.000 0.926 233 K CB -0.452 32.110 32.500 0.103 0.000 0.713 233 K HN 0.347 nan 8.250 nan 0.000 0.444 234 L N 0.711 122.004 121.223 0.117 0.000 2.042 234 L HA -0.220 4.120 4.340 0.001 0.000 0.210 234 L C 2.411 179.480 176.870 0.332 0.000 1.076 234 L CA 1.249 56.210 54.840 0.201 0.000 0.749 234 L CB -0.569 41.630 42.059 0.233 0.000 0.893 234 L HN 0.192 nan 8.230 nan 0.000 0.432 235 I N -0.205 120.437 120.570 0.119 0.000 2.163 235 I HA -0.294 3.877 4.170 0.001 0.000 0.240 235 I C 2.405 178.604 176.117 0.136 0.000 1.081 235 I CA 1.322 62.547 61.300 -0.124 0.000 1.353 235 I CB -0.225 37.536 38.000 -0.399 0.000 1.054 235 I HN 0.175 nan 8.210 nan 0.000 0.407 236 L N 0.202 121.486 121.223 0.101 0.000 2.265 236 L HA -0.178 4.163 4.340 0.001 0.000 0.215 236 L C 2.463 179.422 176.870 0.148 0.000 1.117 236 L CA 1.006 55.921 54.840 0.124 0.000 0.782 236 L CB -0.530 41.587 42.059 0.098 0.000 0.914 236 L HN 0.201 nan 8.230 nan 0.000 0.441 237 R N -0.277 120.320 120.500 0.162 0.000 2.313 237 R HA -0.056 4.284 4.340 0.001 0.000 0.199 237 R C 1.580 177.984 176.300 0.174 0.000 0.958 237 R CA 0.374 56.559 56.100 0.141 0.000 1.047 237 R CB 0.294 30.661 30.300 0.111 0.000 0.955 237 R HN 0.264 nan 8.270 nan 0.000 0.481 238 L N -1.309 120.072 121.223 0.265 0.000 2.588 238 L HA 0.059 4.400 4.340 0.001 0.000 0.194 238 L C 1.665 178.772 176.870 0.396 0.000 1.070 238 L CA 0.614 55.642 54.840 0.314 0.000 0.852 238 L CB 0.198 42.492 42.059 0.391 0.000 1.199 238 L HN -0.059 nan 8.230 nan 0.000 0.486 239 V N -1.136 119.019 119.914 0.400 0.000 3.041 239 V HA 0.515 4.636 4.120 0.001 0.000 0.260 239 V C 1.065 177.288 176.094 0.215 0.000 1.105 239 V CA 0.405 62.921 62.300 0.360 0.000 1.125 239 V CB -1.603 30.460 31.823 0.400 0.000 0.730 239 V HN 0.745 nan 8.190 nan 0.000 0.479 240 G N -0.207 108.701 108.800 0.180 0.000 2.692 240 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 240 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 240 G C -0.407 174.553 174.900 0.100 0.000 1.243 240 G CA -0.447 44.724 45.100 0.119 0.000 0.782 240 G HN 0.577 nan 8.290 nan 0.000 0.625 241 T N 4.116 118.713 114.554 0.072 0.000 2.946 241 T HA 0.386 4.737 4.350 0.001 0.000 0.312 241 T C -1.168 173.563 174.700 0.051 0.000 1.066 241 T CA 0.686 62.819 62.100 0.055 0.000 1.138 241 T CB 0.634 69.520 68.868 0.031 0.000 1.014 241 T HN 0.685 nan 8.240 nan 0.000 0.544 242 P HA 0.166 nan 4.420 nan 0.000 0.267 242 P C 0.490 177.801 177.300 0.019 0.000 1.205 242 P CA -0.358 62.766 63.100 0.041 0.000 0.765 242 P CB 0.341 32.059 31.700 0.030 0.000 0.828 243 G N 2.340 111.154 108.800 0.023 0.000 2.664 243 G HA2 0.210 4.170 3.960 0.001 0.000 0.242 243 G HA3 0.210 4.170 3.960 0.001 0.000 0.242 243 G C 1.261 176.160 174.900 -0.001 0.000 1.225 243 G CA 0.055 45.162 45.100 0.012 0.000 0.849 243 G HN 0.546 nan 8.290 nan 0.000 0.581 244 A N 0.082 122.899 122.820 -0.005 0.000 1.873 244 A HA -0.108 4.212 4.320 0.001 0.000 0.218 244 A C 2.263 179.838 177.584 -0.016 0.000 1.193 244 A CA 2.144 54.173 52.037 -0.014 0.000 0.629 244 A CB -0.476 18.517 19.000 -0.012 0.000 0.826 244 A HN 0.613 nan 8.150 nan 0.000 0.447 245 E N -0.031 120.165 120.200 -0.006 0.000 2.023 245 E HA -0.164 4.186 4.350 0.001 0.000 0.196 245 E C 2.126 178.723 176.600 -0.006 0.000 1.003 245 E CA 1.069 57.466 56.400 -0.004 0.000 0.809 245 E CB -0.697 29.006 29.700 0.005 0.000 0.755 245 E HN 0.645 nan 8.360 nan 0.000 0.449 246 L N 0.419 121.646 121.223 0.006 0.000 2.089 246 L HA -0.238 4.102 4.340 0.001 0.000 0.213 246 L C 2.522 179.377 176.870 -0.024 0.000 1.079 246 L CA 0.631 55.479 54.840 0.013 0.000 0.758 246 L CB -0.393 41.688 42.059 0.037 0.000 0.891 246 L HN 0.162 nan 8.230 nan 0.000 0.433 247 L N 0.098 121.291 121.223 -0.050 0.000 2.127 247 L HA -0.229 4.111 4.340 0.001 0.000 0.211 247 L C 2.435 179.226 176.870 -0.131 0.000 1.089 247 L CA 1.722 56.495 54.840 -0.111 0.000 0.757 247 L CB -0.684 41.322 42.059 -0.088 0.000 0.899 247 L HN 0.115 nan 8.230 nan 0.000 0.434 248 K N -0.607 119.746 120.400 -0.078 0.000 2.217 248 K HA -0.107 4.214 4.320 0.001 0.000 0.202 248 K C 1.983 178.545 176.600 -0.064 0.000 1.051 248 K CA 0.900 57.146 56.287 -0.069 0.000 0.952 248 K CB -0.013 32.465 32.500 -0.038 0.000 0.736 248 K HN 0.045 nan 8.250 nan 0.000 0.453 249 K N 0.594 120.968 120.400 -0.043 0.000 2.127 249 K HA -0.124 4.196 4.320 0.001 0.000 0.208 249 K C 0.351 176.934 176.600 -0.028 0.000 1.047 249 K CA 0.841 57.128 56.287 -0.001 0.000 0.927 249 K CB -0.489 32.042 32.500 0.051 0.000 0.716 249 K HN 0.265 nan 8.250 nan 0.000 0.450 250 I N 2.630 123.102 120.570 -0.164 0.000 2.671 250 I HA -0.096 4.074 4.170 0.001 0.000 0.285 250 I C -0.178 175.836 176.117 -0.171 0.000 1.148 250 I CA 0.474 61.580 61.300 -0.323 0.000 1.386 250 I CB 0.107 37.701 38.000 -0.677 0.000 1.406 250 I HN -0.107 nan 8.210 nan 0.000 0.540 251 S N 4.691 120.352 115.700 -0.065 0.000 2.457 251 S HA 0.324 4.794 4.470 0.001 0.000 0.216 251 S C 0.506 175.103 174.600 -0.005 0.000 1.392 251 S CA -0.480 57.706 58.200 -0.023 0.000 1.102 251 S CB 0.497 63.709 63.200 0.020 0.000 1.114 251 S HN 0.855 nan 8.310 nan 0.000 0.484 252 S N -0.050 115.628 115.700 -0.037 0.000 2.342 252 S HA 0.127 4.598 4.470 0.001 0.000 0.229 252 S C -0.136 174.451 174.600 -0.022 0.000 0.900 252 S CA -0.356 57.841 58.200 -0.005 0.000 1.610 252 S CB -0.279 62.947 63.200 0.044 0.000 1.250 252 S HN 0.465 nan 8.310 nan 0.000 0.610 253 E N 1.071 121.239 120.200 -0.053 0.000 8.951 253 E HA -0.299 4.052 4.350 0.001 0.000 0.467 253 E C 0.401 176.984 176.600 -0.029 0.000 1.277 253 E CA 1.219 57.593 56.400 -0.044 0.000 2.218 253 E CB -1.200 28.486 29.700 -0.023 0.000 1.018 253 E HN 0.983 nan 8.360 nan 0.000 0.336 254 S N -0.080 115.612 115.700 -0.013 0.000 1.616 254 S HA -0.399 4.072 4.470 0.001 0.000 0.237 254 S C 1.379 176.002 174.600 0.039 0.000 0.811 254 S CA 2.720 60.933 58.200 0.021 0.000 1.381 254 S CB -1.704 61.505 63.200 0.016 0.000 1.728 254 S HN 1.537 nan 8.310 nan 0.000 0.522 255 A N 1.288 124.098 122.820 -0.016 0.000 1.902 255 A HA -0.051 4.270 4.320 0.001 0.000 0.217 255 A C 1.935 179.453 177.584 -0.111 0.000 1.181 255 A CA 1.907 53.911 52.037 -0.054 0.000 0.623 255 A CB -0.615 18.247 19.000 -0.230 0.000 0.818 255 A HN 0.738 nan 8.150 nan 0.000 0.443 256 R N -0.406 120.001 120.500 -0.155 0.000 2.061 256 R HA -0.094 4.246 4.340 0.001 0.000 0.230 256 R C 2.186 178.447 176.300 -0.065 0.000 1.140 256 R CA 1.558 57.572 56.100 -0.144 0.000 0.940 256 R CB -0.628 29.592 30.300 -0.134 0.000 0.839 256 R HN 0.664 nan 8.270 nan 0.000 0.429 257 N N -0.091 118.591 118.700 -0.030 0.000 2.018 257 N HA -0.264 4.476 4.740 0.001 0.000 0.196 257 N C 1.873 177.380 175.510 -0.005 0.000 1.043 257 N CA 1.581 54.623 53.050 -0.014 0.000 0.856 257 N CB -0.288 38.204 38.487 0.009 0.000 1.042 257 N HN 0.170 nan 8.380 nan 0.000 0.423 258 Y N 1.912 122.191 120.300 -0.036 0.000 2.151 258 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 258 Y C 2.227 178.118 175.900 -0.015 0.000 1.166 258 Y CA 1.370 59.461 58.100 -0.016 0.000 1.163 258 Y CB -0.175 38.286 38.460 0.003 0.000 0.974 258 Y HN 0.096 nan 8.280 nan 0.000 0.511 259 I N 0.235 120.825 120.570 0.033 0.000 2.142 259 I HA -0.329 3.841 4.170 0.001 0.000 0.240 259 I C 2.242 178.300 176.117 -0.099 0.000 1.078 259 I CA 1.670 62.959 61.300 -0.020 0.000 1.343 259 I CB -1.483 36.503 38.000 -0.023 0.000 1.046 259 I HN 0.382 nan 8.210 nan 0.000 0.405 260 Q N 0.568 120.314 119.800 -0.090 0.000 2.234 260 Q HA -0.159 4.182 4.340 0.001 0.000 0.206 260 Q C 1.956 177.890 176.000 -0.109 0.000 0.980 260 Q CA 1.793 57.545 55.803 -0.085 0.000 0.869 260 Q CB -0.226 28.470 28.738 -0.069 0.000 0.912 260 Q HN 0.592 nan 8.270 nan 0.000 0.436 261 S N -0.428 115.173 115.700 -0.165 0.000 2.660 261 S HA 0.113 4.583 4.470 0.001 0.000 0.223 261 S C 0.612 175.087 174.600 -0.208 0.000 0.963 261 S CA -0.111 57.980 58.200 -0.182 0.000 0.932 261 S CB -0.138 62.938 63.200 -0.207 0.000 0.775 261 S HN 0.124 nan 8.310 nan 0.000 0.531 262 L N 1.460 122.566 121.223 -0.195 0.000 2.375 262 L HA 0.402 4.743 4.340 0.001 0.000 0.268 262 L C 0.287 177.110 176.870 -0.079 0.000 1.058 262 L CA -0.840 53.909 54.840 -0.151 0.000 0.803 262 L CB 1.078 43.056 42.059 -0.136 0.000 1.212 262 L HN -0.004 nan 8.230 nan 0.000 0.451 263 T N 1.733 116.255 114.554 -0.054 0.000 2.916 263 T HA 0.053 4.404 4.350 0.001 0.000 0.303 263 T C 0.101 174.791 174.700 -0.015 0.000 1.025 263 T CA -0.627 61.455 62.100 -0.030 0.000 1.142 263 T CB 0.377 69.234 68.868 -0.018 0.000 0.947 263 T HN 0.334 nan 8.240 nan 0.000 0.544 264 Q N 2.630 122.423 119.800 -0.011 0.000 2.349 264 Q HA 0.243 4.583 4.340 0.001 0.000 0.287 264 Q C -0.187 175.820 176.000 0.012 0.000 1.044 264 Q CA 0.693 56.496 55.803 0.000 0.000 0.918 264 Q CB 0.413 29.151 28.738 -0.001 0.000 1.242 264 Q HN 0.638 nan 8.270 nan 0.000 0.405 265 M N 3.275 122.889 119.600 0.024 0.000 2.433 265 M HA 0.406 4.887 4.480 0.001 0.000 0.290 265 M C -2.472 173.855 176.300 0.045 0.000 1.173 265 M CA -1.870 53.452 55.300 0.037 0.000 0.905 265 M CB 2.986 35.617 32.600 0.050 0.000 1.692 265 M HN 0.329 nan 8.290 nan 0.000 0.462 266 P HA 0.258 nan 4.420 nan 0.000 0.290 266 P C -1.547 175.794 177.300 0.068 0.000 1.275 266 P CA -0.617 62.510 63.100 0.046 0.000 0.841 266 P CB 1.268 32.988 31.700 0.034 0.000 1.042 267 K N 3.944 124.383 120.400 0.065 0.000 2.447 267 K HA 0.117 4.437 4.320 0.001 0.000 0.281 267 K C 0.316 176.966 176.600 0.083 0.000 1.031 267 K CA -0.069 56.270 56.287 0.088 0.000 1.019 267 K CB 0.013 32.534 32.500 0.034 0.000 0.918 267 K HN 0.375 nan 8.250 nan 0.000 0.476 268 M N 2.474 122.168 119.600 0.156 0.000 1.801 268 M HA 0.029 4.509 4.480 0.001 0.000 0.211 268 M C 0.747 177.137 176.300 0.151 0.000 1.304 268 M CA -0.084 55.304 55.300 0.147 0.000 0.912 268 M CB 0.180 32.881 32.600 0.168 0.000 1.257 268 M HN 0.588 nan 8.290 nan 0.000 0.458 269 N N 0.380 119.171 118.700 0.151 0.000 2.501 269 N HA 0.156 4.896 4.740 0.001 0.000 0.245 269 N C -0.162 175.527 175.510 0.297 0.000 0.974 269 N CA -0.086 53.048 53.050 0.140 0.000 0.941 269 N CB 0.593 39.122 38.487 0.070 0.000 1.122 269 N HN 0.431 nan 8.380 nan 0.000 0.507 270 F N 2.027 122.018 119.950 0.069 0.000 2.307 270 F HA -0.091 4.437 4.527 0.001 0.000 0.301 270 F C 2.298 178.185 175.800 0.145 0.000 1.076 270 F CA 0.472 58.569 58.000 0.162 0.000 1.383 270 F CB -1.112 38.016 39.000 0.214 0.000 1.055 270 F HN 0.587 nan 8.300 nan 0.000 0.526 271 A N 0.451 123.423 122.820 0.254 0.000 1.902 271 A HA -0.199 4.121 4.320 0.001 0.000 0.217 271 A C 2.235 179.871 177.584 0.085 0.000 1.181 271 A CA 1.847 53.971 52.037 0.144 0.000 0.623 271 A CB -0.637 18.415 19.000 0.086 0.000 0.818 271 A HN 0.336 nan 8.150 nan 0.000 0.443 272 N N 0.058 118.790 118.700 0.054 0.000 2.250 272 N HA -0.077 4.664 4.740 0.001 0.000 0.181 272 N C 1.749 177.197 175.510 -0.103 0.000 1.017 272 N CA 1.546 54.589 53.050 -0.013 0.000 0.866 272 N CB -0.418 38.063 38.487 -0.010 0.000 0.985 272 N HN 0.293 nan 8.380 nan 0.000 0.429 273 V N 0.407 120.216 119.914 -0.174 0.000 2.343 273 V HA -0.139 3.981 4.120 0.001 0.000 0.247 273 V C 0.996 176.600 176.094 -0.815 0.000 1.051 273 V CA 1.411 63.389 62.300 -0.537 0.000 1.036 273 V CB -0.544 30.808 31.823 -0.784 0.000 0.654 273 V HN 0.122 nan 8.190 nan 0.000 0.451 274 F N -0.736 119.165 119.950 -0.082 0.000 2.772 274 F HA 0.453 4.981 4.527 0.001 0.000 0.302 274 F C 0.622 176.389 175.800 -0.054 0.000 1.136 274 F CA -0.853 57.092 58.000 -0.091 0.000 1.322 274 F CB -0.197 38.732 39.000 -0.119 0.000 0.967 274 F HN -0.034 nan 8.300 nan 0.000 0.513 275 I N 1.174 121.750 120.570 0.011 0.000 2.906 275 I HA 0.141 4.311 4.170 0.001 0.000 0.301 275 I C 1.276 177.405 176.117 0.021 0.000 1.221 275 I CA 1.387 62.697 61.300 0.017 0.000 1.435 275 I CB 0.146 38.137 38.000 -0.016 0.000 1.345 275 I HN 0.586 nan 8.210 nan 0.000 0.558 276 G N 4.370 113.188 108.800 0.029 0.000 2.134 276 G HA2 -0.065 3.895 3.960 0.001 0.000 0.209 276 G HA3 -0.065 3.895 3.960 0.001 0.000 0.209 276 G C -0.093 174.827 174.900 0.034 0.000 0.993 276 G CA -0.064 45.051 45.100 0.024 0.000 0.669 276 G HN 1.253 nan 8.290 nan 0.000 0.519 277 A N -0.349 122.499 122.820 0.047 0.000 2.401 277 A HA 0.751 5.071 4.320 0.001 0.000 0.310 277 A C 0.286 177.879 177.584 0.016 0.000 1.075 277 A CA -0.258 51.801 52.037 0.036 0.000 0.746 277 A CB 0.928 19.958 19.000 0.050 0.000 1.277 277 A HN 0.610 nan 8.150 nan 0.000 0.425 278 N N 2.230 120.938 118.700 0.015 0.000 2.131 278 N HA -0.067 4.673 4.740 0.001 0.000 0.276 278 N C -1.196 174.292 175.510 -0.037 0.000 1.295 278 N CA -0.392 52.671 53.050 0.023 0.000 0.818 278 N CB 0.894 39.448 38.487 0.113 0.000 1.049 278 N HN 0.391 nan 8.380 nan 0.000 0.484 279 P HA -0.183 nan 4.420 nan 0.000 0.215 279 P C 1.728 179.005 177.300 -0.038 0.000 1.157 279 P CA 1.278 64.375 63.100 -0.004 0.000 0.868 279 P CB 0.201 31.913 31.700 0.020 0.000 0.788 280 L N -0.500 120.714 121.223 -0.014 0.000 2.043 280 L HA -0.203 4.138 4.340 0.001 0.000 0.212 280 L C 2.890 179.562 176.870 -0.330 0.000 1.075 280 L CA 1.892 56.743 54.840 0.018 0.000 0.752 280 L CB -1.359 40.812 42.059 0.186 0.000 0.891 280 L HN -0.026 nan 8.230 nan 0.000 0.432 281 A N -0.194 122.187 122.820 -0.730 0.000 1.877 281 A HA -0.148 4.172 4.320 0.001 0.000 0.216 281 A C 2.325 179.566 177.584 -0.572 0.000 1.186 281 A CA 1.778 53.125 52.037 -1.149 0.000 0.620 281 A CB -0.896 17.421 19.000 -1.139 0.000 0.822 281 A HN 0.195 nan 8.150 nan 0.000 0.443 282 V N 0.865 120.584 119.914 -0.326 0.000 2.380 282 V HA -0.314 3.806 4.120 0.001 0.000 0.251 282 V C 2.372 178.418 176.094 -0.080 0.000 1.063 282 V CA 2.438 64.646 62.300 -0.153 0.000 1.055 282 V CB -0.780 31.048 31.823 0.008 0.000 0.657 282 V HN 0.690 nan 8.190 nan 0.000 0.455 283 D N -0.381 119.960 120.400 -0.098 0.000 2.123 283 D HA -0.139 4.502 4.640 0.001 0.000 0.200 283 D C 2.123 178.358 176.300 -0.108 0.000 0.976 283 D CA 1.114 55.105 54.000 -0.016 0.000 0.831 283 D CB 0.185 41.060 40.800 0.124 0.000 0.974 283 D HN 0.365 nan 8.370 nan 0.000 0.469 284 L N 0.883 121.863 121.223 -0.405 0.000 2.046 284 L HA -0.130 4.211 4.340 0.001 0.000 0.208 284 L C 2.299 179.039 176.870 -0.217 0.000 1.077 284 L CA 1.097 55.645 54.840 -0.486 0.000 0.747 284 L CB -0.759 40.875 42.059 -0.708 0.000 0.896 284 L HN 0.054 nan 8.230 nan 0.000 0.432 285 L N -0.469 120.621 121.223 -0.223 0.000 2.131 285 L HA -0.174 4.166 4.340 0.001 0.000 0.210 285 L C 2.501 179.440 176.870 0.115 0.000 1.092 285 L CA 1.594 56.345 54.840 -0.148 0.000 0.759 285 L CB -0.817 41.035 42.059 -0.345 0.000 0.903 285 L HN 0.332 nan 8.230 nan 0.000 0.435 286 E N 0.082 120.385 120.200 0.172 0.000 2.153 286 E HA -0.193 4.158 4.350 0.001 0.000 0.194 286 E C 1.825 178.439 176.600 0.023 0.000 0.988 286 E CA 1.153 57.603 56.400 0.084 0.000 0.811 286 E CB 0.053 29.700 29.700 -0.087 0.000 0.746 286 E HN 0.635 nan 8.360 nan 0.000 0.466 287 K N -0.846 119.574 120.400 0.032 0.000 2.367 287 K HA 0.173 4.493 4.320 0.001 0.000 0.194 287 K C 1.887 178.528 176.600 0.069 0.000 1.027 287 K CA 0.154 56.471 56.287 0.049 0.000 1.075 287 K CB 0.206 32.741 32.500 0.059 0.000 0.845 287 K HN 0.095 nan 8.250 nan 0.000 0.529 288 M N 0.692 120.319 119.600 0.045 0.000 2.466 288 M HA 0.135 4.616 4.480 0.001 0.000 0.265 288 M C 0.916 177.221 176.300 0.009 0.000 1.122 288 M CA 0.734 56.053 55.300 0.031 0.000 1.157 288 M CB 0.227 32.809 32.600 -0.030 0.000 1.352 288 M HN -0.019 nan 8.290 nan 0.000 0.464 289 L N 1.551 122.766 121.223 -0.013 0.000 3.029 289 L HA 0.270 4.610 4.340 0.001 0.000 0.231 289 L C -0.746 176.266 176.870 0.236 0.000 1.327 289 L CA -0.591 54.156 54.840 -0.156 0.000 1.166 289 L CB -0.016 41.932 42.059 -0.185 0.000 1.532 289 L HN -0.081 nan 8.230 nan 0.000 0.473 290 V N 0.579 120.697 119.914 0.340 0.000 2.472 290 V HA 0.151 4.271 4.120 0.001 0.000 0.290 290 V C 1.225 177.570 176.094 0.419 0.000 1.037 290 V CA -0.419 62.072 62.300 0.319 0.000 0.908 290 V CB 2.630 34.566 31.823 0.189 0.000 0.985 290 V HN 0.455 nan 8.190 nan 0.000 0.454 291 L N 1.606 123.016 121.223 0.312 0.000 2.046 291 L HA -0.054 4.287 4.340 0.001 0.000 0.208 291 L C 1.180 178.128 176.870 0.131 0.000 1.077 291 L CA 1.302 56.255 54.840 0.189 0.000 0.747 291 L CB 0.071 42.220 42.059 0.150 0.000 0.896 291 L HN 0.781 nan 8.230 nan 0.000 0.432 292 D N -0.842 119.640 120.400 0.137 0.000 2.371 292 D HA -0.044 4.597 4.640 0.001 0.000 0.256 292 D C 1.167 177.539 176.300 0.121 0.000 1.193 292 D CA 0.357 54.426 54.000 0.116 0.000 0.881 292 D CB 1.345 42.203 40.800 0.097 0.000 1.143 292 D HN 0.141 nan 8.370 nan 0.000 0.473 293 S N 2.114 117.879 115.700 0.109 0.000 2.555 293 S HA -0.096 4.374 4.470 0.001 0.000 0.230 293 S C 0.908 175.568 174.600 0.101 0.000 0.978 293 S CA 0.328 58.592 58.200 0.108 0.000 0.934 293 S CB 0.135 63.393 63.200 0.096 0.000 0.766 293 S HN 0.385 nan 8.310 nan 0.000 0.533 294 D N 0.909 121.365 120.400 0.093 0.000 2.354 294 D HA 0.180 4.820 4.640 0.001 0.000 0.209 294 D C 1.873 178.218 176.300 0.076 0.000 1.015 294 D CA 0.467 54.514 54.000 0.079 0.000 0.867 294 D CB 0.256 41.097 40.800 0.068 0.000 0.933 294 D HN 0.310 nan 8.370 nan 0.000 0.520 295 K N -0.055 120.396 120.400 0.086 0.000 2.350 295 K HA 0.148 4.468 4.320 0.001 0.000 0.196 295 K C 0.822 177.478 176.600 0.092 0.000 1.084 295 K CA -0.243 56.092 56.287 0.080 0.000 0.967 295 K CB 0.603 33.148 32.500 0.076 0.000 0.950 295 K HN -0.016 nan 8.250 nan 0.000 0.512 296 R N 2.121 122.690 120.500 0.115 0.000 2.566 296 R HA -0.018 4.322 4.340 0.001 0.000 0.273 296 R C 0.329 176.696 176.300 0.112 0.000 0.981 296 R CA 0.067 56.245 56.100 0.131 0.000 1.091 296 R CB 0.084 30.483 30.300 0.166 0.000 0.924 296 R HN 0.135 nan 8.270 nan 0.000 0.411 297 I N 2.831 123.465 120.570 0.108 0.000 2.836 297 I HA 0.003 4.174 4.170 0.001 0.000 0.285 297 I C 0.359 176.544 176.117 0.113 0.000 1.174 297 I CA 0.279 61.642 61.300 0.105 0.000 1.405 297 I CB 0.901 38.965 38.000 0.108 0.000 1.385 297 I HN 0.766 nan 8.210 nan 0.000 0.594 298 T N 3.546 118.167 114.554 0.113 0.000 2.902 298 T HA 0.516 4.866 4.350 0.001 0.000 0.283 298 T C 0.990 175.762 174.700 0.120 0.000 1.009 298 T CA -0.196 61.978 62.100 0.123 0.000 1.051 298 T CB 1.774 70.710 68.868 0.115 0.000 0.999 298 T HN 0.759 nan 8.240 nan 0.000 0.474 299 A N 2.618 125.515 122.820 0.128 0.000 1.929 299 A HA -0.091 4.229 4.320 0.001 0.000 0.221 299 A C 2.633 180.252 177.584 0.057 0.000 1.211 299 A CA 2.755 54.829 52.037 0.061 0.000 0.657 299 A CB -1.640 17.366 19.000 0.011 0.000 0.827 299 A HN 1.450 nan 8.150 nan 0.000 0.462 300 A N -0.125 122.747 122.820 0.087 0.000 1.883 300 A HA -0.239 4.082 4.320 0.001 0.000 0.217 300 A C 2.176 179.827 177.584 0.112 0.000 1.186 300 A CA 1.957 54.051 52.037 0.095 0.000 0.624 300 A CB -0.656 18.404 19.000 0.099 0.000 0.822 300 A HN 0.839 nan 8.150 nan 0.000 0.444 301 Q N -1.374 118.493 119.800 0.112 0.000 2.398 301 Q HA 0.341 4.681 4.340 0.001 0.000 0.204 301 Q C 1.820 177.909 176.000 0.148 0.000 0.932 301 Q CA 0.794 56.668 55.803 0.117 0.000 0.916 301 Q CB -0.249 28.552 28.738 0.105 0.000 1.024 301 Q HN 0.491 nan 8.270 nan 0.000 0.504 302 A N 1.652 124.568 122.820 0.161 0.000 2.066 302 A HA 0.022 4.342 4.320 0.001 0.000 0.218 302 A C 2.066 179.864 177.584 0.356 0.000 1.157 302 A CA 0.531 52.712 52.037 0.240 0.000 0.670 302 A CB -0.438 18.676 19.000 0.190 0.000 0.804 302 A HN 0.360 nan 8.150 nan 0.000 0.453 303 L N -1.094 120.253 121.223 0.206 0.000 2.376 303 L HA -0.100 4.241 4.340 0.001 0.000 0.219 303 L C 2.889 179.817 176.870 0.097 0.000 1.133 303 L CA 0.670 55.642 54.840 0.219 0.000 0.816 303 L CB -0.491 41.686 42.059 0.197 0.000 0.933 303 L HN 0.451 nan 8.230 nan 0.000 0.449 304 A N -1.215 121.615 122.820 0.016 0.000 1.854 304 A HA -0.152 4.168 4.320 0.001 0.000 0.214 304 A C 1.211 178.803 177.584 0.013 0.000 1.192 304 A CA 0.342 52.285 52.037 -0.156 0.000 0.611 304 A CB -0.649 18.344 19.000 -0.012 0.000 0.832 304 A HN 0.364 nan 8.150 nan 0.000 0.442 305 H N 0.269 119.378 119.070 0.065 0.000 3.190 305 H HA -0.012 4.545 4.556 0.001 0.000 0.308 305 H C 1.557 176.893 175.328 0.014 0.000 0.972 305 H CA 0.493 56.566 56.048 0.042 0.000 1.349 305 H CB 0.539 30.329 29.762 0.046 0.000 1.267 305 H HN 0.290 nan 8.280 nan 0.000 0.584 306 A N 5.606 128.384 122.820 -0.070 0.000 2.032 306 A HA -0.263 4.058 4.320 0.001 0.000 0.221 306 A C 2.076 179.730 177.584 0.116 0.000 1.165 306 A CA 1.447 53.496 52.037 0.021 0.000 0.645 306 A CB -0.860 18.098 19.000 -0.071 0.000 0.807 306 A HN 0.862 nan 8.150 nan 0.000 0.453 307 Y N -0.144 120.170 120.300 0.023 0.000 2.298 307 Y HA -0.204 4.347 4.550 0.001 0.000 0.287 307 Y C 0.534 176.268 175.900 -0.277 0.000 1.164 307 Y CA 1.155 59.099 58.100 -0.260 0.000 1.229 307 Y CB -0.385 37.707 38.460 -0.613 0.000 0.977 307 Y HN 0.319 nan 8.280 nan 0.000 0.538 308 F N -0.867 119.169 119.950 0.145 0.000 2.925 308 F HA 0.474 5.002 4.527 0.001 0.000 0.302 308 F C 1.670 177.531 175.800 0.102 0.000 1.189 308 F CA -0.220 57.839 58.000 0.098 0.000 1.346 308 F CB -1.042 38.086 39.000 0.213 0.000 0.954 308 F HN 0.041 nan 8.300 nan 0.000 0.506 309 A N 1.004 123.912 122.820 0.146 0.000 1.869 309 A HA -0.299 4.022 4.320 0.001 0.000 0.218 309 A C 2.210 179.801 177.584 0.011 0.000 1.203 309 A CA 2.257 54.343 52.037 0.081 0.000 0.638 309 A CB -0.806 18.207 19.000 0.023 0.000 0.831 309 A HN 0.609 nan 8.150 nan 0.000 0.450 310 Q N -2.574 117.157 119.800 -0.115 0.000 2.515 310 Q HA -0.034 4.307 4.340 0.001 0.000 0.212 310 Q C 0.923 176.552 176.000 -0.618 0.000 0.970 310 Q CA 1.370 56.952 55.803 -0.368 0.000 0.941 310 Q CB -0.325 28.104 28.738 -0.515 0.000 0.998 310 Q HN 0.815 nan 8.270 nan 0.000 0.518 311 Y N -1.336 118.863 120.300 -0.169 0.000 2.512 311 Y HA 0.188 4.739 4.550 0.001 0.000 0.268 311 Y C 0.453 176.105 175.900 -0.415 0.000 1.102 311 Y CA -0.725 57.126 58.100 -0.416 0.000 1.261 311 Y CB 0.306 38.290 38.460 -0.793 0.000 1.250 311 Y HN 0.203 nan 8.280 nan 0.000 0.506 312 H N 1.671 120.682 119.070 -0.098 0.000 2.886 312 H HA 0.317 4.874 4.556 0.001 0.000 0.329 312 H C -1.000 174.387 175.328 0.097 0.000 1.044 312 H CA 0.250 56.362 56.048 0.105 0.000 1.456 312 H CB 0.484 30.375 29.762 0.214 0.000 1.464 312 H HN 0.064 nan 8.280 nan 0.000 0.573 313 D N 5.414 125.543 120.400 -0.452 0.000 2.452 313 D HA 0.171 4.811 4.640 0.001 0.000 0.226 313 D C -2.327 173.773 176.300 -0.335 0.000 1.366 313 D CA -1.898 51.893 54.000 -0.348 0.000 0.986 313 D CB 1.674 42.411 40.800 -0.106 0.000 1.420 313 D HN 0.302 nan 8.370 nan 0.000 0.583 314 P HA -0.065 nan 4.420 nan 0.000 0.221 314 P C 0.701 177.987 177.300 -0.024 0.000 1.145 314 P CA 0.837 63.876 63.100 -0.102 0.000 0.795 314 P CB 0.443 32.134 31.700 -0.014 0.000 0.775 315 D N -0.982 119.396 120.400 -0.036 0.000 2.137 315 D HA -0.098 4.542 4.640 0.001 0.000 0.202 315 D C 0.635 176.935 176.300 -0.000 0.000 0.970 315 D CA 1.124 55.119 54.000 -0.008 0.000 0.837 315 D CB -0.302 40.490 40.800 -0.013 0.000 0.981 315 D HN 0.169 nan 8.370 nan 0.000 0.475 316 D N 0.734 121.131 120.400 -0.005 0.000 3.168 316 D HA 0.065 4.706 4.640 0.001 0.000 0.255 316 D C -0.831 175.496 176.300 0.044 0.000 1.314 316 D CA 0.078 54.084 54.000 0.009 0.000 0.900 316 D CB -0.282 40.525 40.800 0.013 0.000 1.072 316 D HN 0.000 nan 8.370 nan 0.000 0.487 317 E N 0.942 121.176 120.200 0.057 0.000 3.191 317 E HA 0.188 4.538 4.350 0.001 0.000 0.303 317 E C -2.463 174.213 176.600 0.127 0.000 1.197 317 E CA -1.353 55.110 56.400 0.106 0.000 0.901 317 E CB 1.079 30.849 29.700 0.116 0.000 1.446 317 E HN 0.247 nan 8.360 nan 0.000 0.385 318 P HA 0.011 nan 4.420 nan 0.000 0.271 318 P C -0.233 177.252 177.300 0.309 0.000 1.233 318 P CA -0.395 62.813 63.100 0.181 0.000 0.789 318 P CB 0.661 32.431 31.700 0.116 0.000 0.951 319 V N -2.443 117.642 119.914 0.285 0.000 3.204 319 V HA 0.970 5.091 4.120 0.001 0.000 0.316 319 V C -0.510 175.728 176.094 0.240 0.000 1.160 319 V CA -1.111 61.336 62.300 0.244 0.000 1.044 319 V CB 1.295 33.182 31.823 0.106 0.000 1.136 319 V HN 0.699 nan 8.190 nan 0.000 0.455 320 A N 0.133 122.884 122.820 -0.114 0.000 2.437 320 A HA 0.810 5.131 4.320 0.001 0.000 0.292 320 A C -1.026 176.501 177.584 -0.095 0.000 1.173 320 A CA -0.704 51.197 52.037 -0.227 0.000 0.785 320 A CB 1.127 19.560 19.000 -0.946 0.000 1.351 320 A HN 0.934 nan 8.150 nan 0.000 0.431 321 D N 1.284 121.649 120.400 -0.058 0.000 2.345 321 D HA 0.472 5.113 4.640 0.001 0.000 0.247 321 D C -2.493 173.906 176.300 0.165 0.000 1.108 321 D CA -0.464 53.568 54.000 0.053 0.000 0.894 321 D CB 0.551 41.397 40.800 0.076 0.000 1.203 321 D HN 0.160 nan 8.370 nan 0.000 0.430 322 P HA -0.016 nan 4.420 nan 0.000 0.268 322 P C -0.882 176.559 177.300 0.234 0.000 1.204 322 P CA -0.086 63.110 63.100 0.160 0.000 0.768 322 P CB 0.178 31.936 31.700 0.097 0.000 0.842 323 Y N 3.522 123.849 120.300 0.046 0.000 2.411 323 Y HA 0.108 4.659 4.550 0.001 0.000 0.333 323 Y C 0.401 176.281 175.900 -0.034 0.000 1.186 323 Y CA 0.022 58.022 58.100 -0.166 0.000 1.381 323 Y CB 0.294 38.614 38.460 -0.233 0.000 1.273 323 Y HN 0.372 nan 8.280 nan 0.000 0.546 324 D N 4.880 125.059 120.400 -0.367 0.000 2.443 324 D HA 0.109 4.749 4.640 0.001 0.000 0.221 324 D C -0.529 175.655 176.300 -0.193 0.000 1.097 324 D CA -0.521 53.374 54.000 -0.175 0.000 0.865 324 D CB 1.146 41.897 40.800 -0.082 0.000 1.034 324 D HN 0.664 nan 8.370 nan 0.000 0.511 325 Q N 0.617 120.384 119.800 -0.055 0.000 2.247 325 Q HA 0.041 4.381 4.340 0.001 0.000 0.234 325 Q C 0.266 176.131 176.000 -0.226 0.000 0.899 325 Q CA -0.169 55.534 55.803 -0.167 0.000 0.951 325 Q CB 0.166 28.858 28.738 -0.075 0.000 1.057 325 Q HN 0.521 nan 8.270 nan 0.000 0.444 326 S N -0.561 115.125 115.700 -0.022 0.000 2.871 326 S HA 0.063 4.533 4.470 0.001 0.000 0.254 326 S C 0.513 175.206 174.600 0.154 0.000 1.088 326 S CA -0.459 57.761 58.200 0.032 0.000 1.166 326 S CB -0.614 62.617 63.200 0.053 0.000 0.826 326 S HN 0.540 nan 8.310 nan 0.000 0.471 327 F N -0.960 119.084 119.950 0.156 0.000 2.754 327 F HA 0.507 5.035 4.527 0.001 0.000 0.316 327 F C 1.739 177.763 175.800 0.372 0.000 0.959 327 F CA -0.496 57.657 58.000 0.255 0.000 1.148 327 F CB -0.051 39.200 39.000 0.419 0.000 0.951 327 F HN 0.040 nan 8.300 nan 0.000 0.625 328 E N 1.933 121.928 120.200 -0.343 0.000 2.051 328 E HA -0.160 4.190 4.350 0.001 0.000 0.192 328 E C 2.316 178.975 176.600 0.098 0.000 0.991 328 E CA 1.844 58.196 56.400 -0.080 0.000 0.799 328 E CB -0.507 28.993 29.700 -0.333 0.000 0.748 328 E HN 0.580 nan 8.360 nan 0.000 0.449 329 S N 1.309 117.016 115.700 0.012 0.000 2.387 329 S HA -0.174 4.296 4.470 0.001 0.000 0.230 329 S C 1.197 175.845 174.600 0.080 0.000 1.035 329 S CA 0.654 58.877 58.200 0.038 0.000 1.014 329 S CB -0.535 62.669 63.200 0.007 0.000 0.836 329 S HN 0.145 nan 8.310 nan 0.000 0.466 330 R N 1.910 122.474 120.500 0.106 0.000 2.570 330 R HA 0.142 4.483 4.340 0.001 0.000 0.277 330 R C 0.859 177.209 176.300 0.084 0.000 1.039 330 R CA 0.206 56.337 56.100 0.053 0.000 1.065 330 R CB 0.199 30.488 30.300 -0.019 0.000 0.964 330 R HN 0.301 nan 8.270 nan 0.000 0.428 331 D N 2.519 122.932 120.400 0.022 0.000 2.087 331 D HA -0.048 4.592 4.640 0.001 0.000 0.218 331 D C 0.270 176.571 176.300 0.003 0.000 0.982 331 D CA 0.982 55.011 54.000 0.048 0.000 0.900 331 D CB 0.079 40.884 40.800 0.009 0.000 1.072 331 D HN 0.407 nan 8.370 nan 0.000 0.459 332 L N -1.868 119.267 121.223 -0.147 0.000 0.590 332 L HA -0.248 4.092 4.340 0.001 0.000 0.356 332 L C -0.677 176.095 176.870 -0.163 0.000 1.004 332 L CA -0.095 54.543 54.840 -0.337 0.000 1.223 332 L CB -0.831 40.672 42.059 -0.925 0.000 0.012 332 L HN 0.178 nan 8.230 nan 0.000 0.094 333 L N 1.940 123.061 121.223 -0.169 0.000 2.313 333 L HA 0.511 4.851 4.340 0.001 0.000 0.268 333 L C 1.237 178.173 176.870 0.109 0.000 1.010 333 L CA -0.533 54.323 54.840 0.026 0.000 0.814 333 L CB 1.042 43.101 42.059 0.001 0.000 1.304 333 L HN 0.682 nan 8.230 nan 0.000 0.441 334 I N 0.085 120.799 120.570 0.240 0.000 2.300 334 I HA -0.342 3.829 4.170 0.001 0.000 0.252 334 I C 1.396 177.585 176.117 0.120 0.000 1.119 334 I CA 1.924 63.390 61.300 0.276 0.000 1.384 334 I CB 0.114 38.228 38.000 0.190 0.000 1.062 334 I HN 0.852 nan 8.210 nan 0.000 0.426 335 D N 1.078 121.496 120.400 0.030 0.000 2.106 335 D HA -0.251 4.389 4.640 0.001 0.000 0.191 335 D C 2.048 178.300 176.300 -0.081 0.000 0.997 335 D CA 2.031 56.010 54.000 -0.035 0.000 0.834 335 D CB -0.222 40.551 40.800 -0.045 0.000 0.956 335 D HN 0.583 nan 8.370 nan 0.000 0.448 336 E N -0.802 119.319 120.200 -0.132 0.000 2.170 336 E HA -0.061 4.290 4.350 0.001 0.000 0.191 336 E C 1.971 178.434 176.600 -0.227 0.000 0.981 336 E CA 0.310 56.576 56.400 -0.224 0.000 0.830 336 E CB -0.188 29.303 29.700 -0.348 0.000 0.775 336 E HN 0.430 nan 8.360 nan 0.000 0.470 337 W N 2.147 123.387 121.300 -0.100 0.000 2.355 337 W HA -0.140 4.520 4.660 0.001 0.000 0.309 337 W C 2.487 178.930 176.519 -0.128 0.000 1.206 337 W CA 0.912 58.195 57.345 -0.104 0.000 1.284 337 W CB 0.014 29.486 29.460 0.021 0.000 1.145 337 W HN -0.013 nan 8.180 nan 0.000 0.502 338 K N 0.769 121.131 120.400 -0.062 0.000 2.020 338 K HA -0.259 4.062 4.320 0.001 0.000 0.212 338 K C 2.038 178.547 176.600 -0.150 0.000 1.050 338 K CA 2.575 58.475 56.287 -0.645 0.000 0.929 338 K CB -0.519 31.584 32.500 -0.662 0.000 0.714 338 K HN 0.095 nan 8.250 nan 0.000 0.443 339 S N 1.304 116.965 115.700 -0.064 0.000 2.382 339 S HA -0.150 4.320 4.470 0.001 0.000 0.228 339 S C 2.069 176.718 174.600 0.081 0.000 1.027 339 S CA 1.234 59.441 58.200 0.012 0.000 0.991 339 S CB -0.508 62.656 63.200 -0.060 0.000 0.823 339 S HN 0.283 nan 8.310 nan 0.000 0.469 340 L N 1.313 122.556 121.223 0.033 0.000 2.017 340 L HA -0.137 4.203 4.340 0.001 0.000 0.208 340 L C 2.909 179.949 176.870 0.284 0.000 1.073 340 L CA 1.657 56.523 54.840 0.043 0.000 0.745 340 L CB -1.310 40.597 42.059 -0.252 0.000 0.894 340 L HN 0.384 nan 8.230 nan 0.000 0.432 341 T N -1.346 113.455 114.554 0.412 0.000 2.643 341 T HA -0.292 4.059 4.350 0.001 0.000 0.264 341 T C 1.656 176.569 174.700 0.356 0.000 1.045 341 T CA 1.591 64.019 62.100 0.548 0.000 1.155 341 T CB -0.639 68.687 68.868 0.765 0.000 0.863 341 T HN 0.254 nan 8.240 nan 0.000 0.420 342 Y N 2.610 123.024 120.300 0.190 0.000 2.062 342 Y HA -0.333 4.217 4.550 0.001 0.000 0.273 342 Y C 2.126 177.942 175.900 -0.140 0.000 1.206 342 Y CA 2.056 59.954 58.100 -0.337 0.000 1.125 342 Y CB -0.595 37.607 38.460 -0.430 0.000 0.951 342 Y HN 0.198 nan 8.280 nan 0.000 0.501 343 D N -0.031 120.443 120.400 0.123 0.000 2.103 343 D HA -0.199 4.442 4.640 0.001 0.000 0.190 343 D C 2.036 178.366 176.300 0.049 0.000 0.997 343 D CA 1.794 55.849 54.000 0.092 0.000 0.833 343 D CB -0.454 40.423 40.800 0.128 0.000 0.961 343 D HN 0.486 nan 8.370 nan 0.000 0.447 344 E N 0.360 120.629 120.200 0.115 0.000 2.209 344 E HA -0.109 4.241 4.350 0.001 0.000 0.196 344 E C 2.326 178.972 176.600 0.078 0.000 0.993 344 E CA 0.344 56.811 56.400 0.112 0.000 0.819 344 E CB -0.014 29.765 29.700 0.131 0.000 0.745 344 E HN 0.217 nan 8.360 nan 0.000 0.477 345 V N 1.494 121.397 119.914 -0.018 0.000 2.273 345 V HA -0.216 3.905 4.120 0.001 0.000 0.242 345 V C 2.494 178.550 176.094 -0.063 0.000 1.035 345 V CA 1.553 63.807 62.300 -0.078 0.000 1.013 345 V CB -0.644 31.052 31.823 -0.212 0.000 0.652 345 V HN 0.237 nan 8.190 nan 0.000 0.452 346 I N 1.263 121.698 120.570 -0.225 0.000 2.163 346 I HA -0.164 4.006 4.170 0.001 0.000 0.243 346 I C 1.958 178.082 176.117 0.012 0.000 1.085 346 I CA 2.118 63.330 61.300 -0.146 0.000 1.347 346 I CB -1.082 36.786 38.000 -0.220 0.000 1.044 346 I HN 0.301 nan 8.210 nan 0.000 0.408 347 S N 0.188 115.908 115.700 0.033 0.000 2.871 347 S HA 0.239 4.709 4.470 0.001 0.000 0.254 347 S C -0.021 174.639 174.600 0.099 0.000 1.088 347 S CA -0.665 57.569 58.200 0.056 0.000 1.166 347 S CB -1.473 61.756 63.200 0.048 0.000 0.826 347 S HN 0.412 nan 8.310 nan 0.000 0.471 348 F N 1.232 121.177 119.950 -0.008 0.000 2.436 348 F HA 0.669 5.197 4.527 0.001 0.000 0.340 348 F C -0.644 175.164 175.800 0.014 0.000 1.113 348 F CA -1.147 56.857 58.000 0.007 0.000 1.022 348 F CB 1.456 40.462 39.000 0.009 0.000 1.128 348 F HN -0.010 nan 8.300 nan 0.000 0.466 349 V N 8.629 127.946 119.914 -0.995 0.000 2.417 349 V HA 0.424 4.544 4.120 0.001 0.000 0.291 349 V C -1.855 173.612 176.094 -1.044 0.000 1.024 349 V CA -1.953 59.920 62.300 -0.713 0.000 0.861 349 V CB 1.712 33.327 31.823 -0.346 0.000 0.985 349 V HN 0.752 nan 8.190 nan 0.000 0.436 350 P HA 0.253 nan 4.420 nan 0.000 0.271 350 P C -2.699 174.525 177.300 -0.127 0.000 1.244 350 P CA -0.914 62.087 63.100 -0.165 0.000 0.793 350 P CB -0.050 31.693 31.700 0.071 0.000 0.984 351 P HA 0.307 nan 4.420 nan 0.000 0.278 351 P C -2.274 175.022 177.300 -0.007 0.000 1.258 351 P CA -1.705 61.385 63.100 -0.015 0.000 0.811 351 P CB -0.555 31.162 31.700 0.028 0.000 1.063 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 352 P CB 0.000 31.692 31.700 -0.013 0.000 0.726