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 3hye_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.353 176.300 0.088 0.000 1.140 -1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 -1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 I N 1.306 121.786 120.570 -0.149 0.000 2.352 2 I HA 0.234 4.404 4.170 0.000 0.000 0.290 2 I C -0.209 175.819 176.117 -0.148 0.000 1.036 2 I CA -0.172 60.989 61.300 -0.232 0.000 1.336 2 I CB 0.425 38.074 38.000 -0.585 0.000 1.407 2 I HN 0.211 nan 8.210 nan 0.000 0.497 3 I N 8.253 128.781 120.570 -0.072 0.000 2.476 3 I HA 0.424 4.594 4.170 0.000 0.000 0.281 3 I C -0.478 175.629 176.117 -0.016 0.000 1.040 3 I CA -0.498 60.785 61.300 -0.028 0.000 1.094 3 I CB 1.053 39.093 38.000 0.068 0.000 1.219 3 I HN 0.342 nan 8.210 nan 0.000 0.450 4 L N 4.882 126.084 121.223 -0.034 0.000 2.354 4 L HA 0.946 5.286 4.340 0.000 0.000 0.264 4 L C 0.167 177.046 176.870 0.015 0.000 1.008 4 L CA -0.656 54.184 54.840 0.001 0.000 0.819 4 L CB 2.684 44.734 42.059 -0.015 0.000 1.339 4 L HN 0.643 nan 8.230 nan 0.000 0.420 5 G N 1.868 110.702 108.800 0.057 0.000 2.753 5 G HA2 0.680 4.640 3.960 0.000 0.000 0.297 5 G HA3 0.680 4.640 3.960 0.000 0.000 0.297 5 G C -2.062 172.891 174.900 0.088 0.000 1.430 5 G CA -0.316 44.815 45.100 0.052 0.000 1.040 5 G HN 0.527 nan 8.290 nan 0.000 0.530 6 I N 1.050 121.671 120.570 0.084 0.000 2.619 6 I HA 0.656 4.826 4.170 0.000 0.000 0.292 6 I C -0.605 175.581 176.117 0.114 0.000 1.100 6 I CA -1.255 60.121 61.300 0.125 0.000 1.043 6 I CB 2.040 40.135 38.000 0.159 0.000 1.239 6 I HN 0.523 nan 8.210 nan 0.000 0.420 7 R N 7.750 128.320 120.500 0.117 0.000 2.246 7 R HA 0.596 4.936 4.340 0.000 0.000 0.332 7 R C -0.979 175.470 176.300 0.248 0.000 0.974 7 R CA -0.503 55.667 56.100 0.118 0.000 0.837 7 R CB 1.048 31.359 30.300 0.018 0.000 1.145 7 R HN 0.574 nan 8.270 nan 0.000 0.467 8 V N 1.446 121.478 119.914 0.196 0.000 3.488 8 V HA 0.402 4.522 4.120 0.000 0.000 0.291 8 V C 0.003 176.168 176.094 0.118 0.000 1.163 8 V CA -0.986 61.418 62.300 0.174 0.000 0.971 8 V CB 0.657 32.552 31.823 0.120 0.000 1.245 8 V HN 0.760 nan 8.190 nan 0.000 0.456 9 Q N 0.667 120.509 119.800 0.070 0.000 2.339 9 Q HA 0.065 4.405 4.340 0.000 0.000 0.308 9 Q C 0.834 176.891 176.000 0.095 0.000 1.097 9 Q CA 1.346 57.185 55.803 0.059 0.000 1.007 9 Q CB -0.445 28.313 28.738 0.033 0.000 1.051 9 Q HN 0.763 nan 8.270 nan 0.000 0.381 10 K N 1.399 121.756 120.400 -0.071 0.000 6.552 10 K HA -0.373 3.947 4.320 0.000 0.000 0.431 10 K C 0.273 176.814 176.600 -0.099 0.000 0.629 10 K CA 2.366 58.607 56.287 -0.077 0.000 1.394 10 K CB -1.629 30.814 32.500 -0.095 0.000 0.877 10 K HN 0.841 nan 8.250 nan 0.000 0.885 11 S N 0.199 116.013 115.700 0.190 0.000 2.722 11 S HA 0.622 5.092 4.470 0.000 0.000 0.292 11 S C -0.255 174.432 174.600 0.144 0.000 1.135 11 S CA -1.045 57.265 58.200 0.184 0.000 1.003 11 S CB 2.323 65.586 63.200 0.104 0.000 1.067 11 S HN 0.152 nan 8.310 nan 0.000 0.546 12 V N 1.452 121.443 119.914 0.129 0.000 2.540 12 V HA 0.524 4.644 4.120 0.000 0.000 0.302 12 V C -0.589 175.549 176.094 0.073 0.000 1.035 12 V CA -0.686 61.669 62.300 0.092 0.000 0.873 12 V CB 1.243 33.114 31.823 0.081 0.000 0.992 12 V HN 0.859 nan 8.190 nan 0.000 0.428 13 I N 5.285 125.892 120.570 0.061 0.000 2.433 13 I HA 0.511 4.681 4.170 0.000 0.000 0.292 13 I C -0.809 175.316 176.117 0.013 0.000 1.001 13 I CA -0.495 60.826 61.300 0.035 0.000 1.119 13 I CB 1.805 39.828 38.000 0.039 0.000 1.289 13 I HN 0.305 nan 8.210 nan 0.000 0.438 14 L N 5.703 126.917 121.223 -0.014 0.000 2.341 14 L HA 0.780 5.120 4.340 0.000 0.000 0.278 14 L C -0.201 176.614 176.870 -0.090 0.000 1.005 14 L CA -0.652 54.168 54.840 -0.034 0.000 0.818 14 L CB 1.919 43.965 42.059 -0.021 0.000 1.259 14 L HN 0.670 nan 8.230 nan 0.000 0.418 15 A N 2.323 125.076 122.820 -0.111 0.000 2.330 15 A HA 0.839 5.159 4.320 0.000 0.000 0.313 15 A C -0.650 176.845 177.584 -0.148 0.000 1.124 15 A CA -0.414 51.517 52.037 -0.178 0.000 0.774 15 A CB 1.393 20.255 19.000 -0.229 0.000 1.198 15 A HN 0.605 nan 8.150 nan 0.000 0.465 16 S N 1.123 116.734 115.700 -0.149 0.000 2.571 16 S HA 0.568 5.038 4.470 0.000 0.000 0.284 16 S C 0.083 174.623 174.600 -0.100 0.000 1.128 16 S CA -0.532 57.585 58.200 -0.139 0.000 0.970 16 S CB 1.631 64.734 63.200 -0.160 0.000 1.039 16 S HN 1.238 nan 8.310 nan 0.000 0.485 17 S N 2.248 117.888 115.700 -0.100 0.000 2.566 17 S HA 0.178 4.648 4.470 0.000 0.000 0.280 17 S C 0.531 175.167 174.600 0.059 0.000 1.343 17 S CA -0.328 57.890 58.200 0.029 0.000 1.036 17 S CB 0.463 63.675 63.200 0.020 0.000 0.866 17 S HN 0.743 nan 8.310 nan 0.000 0.526 18 K N 0.599 121.071 120.400 0.121 0.000 2.361 18 K HA 0.248 4.568 4.320 0.000 0.000 0.194 18 K C 0.773 177.418 176.600 0.076 0.000 1.032 18 K CA 0.349 56.681 56.287 0.075 0.000 1.048 18 K CB 0.214 32.756 32.500 0.070 0.000 0.842 18 K HN 0.748 nan 8.250 nan 0.000 0.526 19 A N 1.378 124.261 122.820 0.105 0.000 2.371 19 A HA 0.383 4.703 4.320 0.000 0.000 0.257 19 A C -0.238 177.390 177.584 0.075 0.000 1.089 19 A CA -0.216 51.871 52.037 0.085 0.000 0.794 19 A CB 0.696 19.756 19.000 0.099 0.000 1.029 19 A HN -0.014 nan 8.150 nan 0.000 0.488 20 V N 2.665 122.616 119.914 0.061 0.000 2.419 20 V HA 0.333 4.453 4.120 0.000 0.000 0.287 20 V C -0.210 175.914 176.094 0.050 0.000 1.017 20 V CA -0.350 61.986 62.300 0.059 0.000 0.844 20 V CB 1.482 33.340 31.823 0.057 0.000 1.011 20 V HN 0.950 nan 8.190 nan 0.000 0.429 21 T N 5.530 120.115 114.554 0.051 0.000 2.795 21 T HA 0.547 4.897 4.350 0.000 0.000 0.282 21 T C -0.120 174.602 174.700 0.037 0.000 0.980 21 T CA -0.669 61.456 62.100 0.042 0.000 1.012 21 T CB 1.069 69.964 68.868 0.045 0.000 0.936 21 T HN 0.326 nan 8.240 nan 0.000 0.457 22 R N 2.552 123.070 120.500 0.030 0.000 2.352 22 R HA 0.553 4.893 4.340 0.000 0.000 0.304 22 R C 0.989 177.301 176.300 0.021 0.000 1.104 22 R CA -0.050 56.065 56.100 0.026 0.000 0.991 22 R CB 0.646 30.961 30.300 0.025 0.000 1.140 22 R HN 1.045 nan 8.270 nan 0.000 0.540 23 G N 2.549 111.361 108.800 0.020 0.000 2.595 23 G HA2 -0.397 3.563 3.960 0.000 0.000 0.297 23 G HA3 -0.397 3.563 3.960 0.000 0.000 0.297 23 G C 0.713 175.622 174.900 0.016 0.000 1.181 23 G CA 0.390 45.500 45.100 0.016 0.000 0.963 23 G HN 0.501 nan 8.290 nan 0.000 0.541 24 I N 2.127 122.705 120.570 0.013 0.000 3.226 24 I HA 0.432 4.602 4.170 0.000 0.000 0.277 24 I C 0.977 177.101 176.117 0.011 0.000 1.243 24 I CA 1.475 62.781 61.300 0.011 0.000 1.459 24 I CB 0.168 38.173 38.000 0.008 0.000 1.093 24 I HN 0.401 nan 8.210 nan 0.000 0.453 25 S N -0.536 115.172 115.700 0.013 0.000 2.568 25 S HA 0.550 5.020 4.470 0.000 0.000 0.302 25 S C -0.607 174.003 174.600 0.018 0.000 1.082 25 S CA -0.655 57.553 58.200 0.013 0.000 1.009 25 S CB 2.338 65.546 63.200 0.012 0.000 1.069 25 S HN -0.157 nan 8.310 nan 0.000 0.500 26 V N 3.806 123.730 119.914 0.017 0.000 2.339 26 V HA 0.167 4.287 4.120 0.000 0.000 0.261 26 V C 1.019 177.126 176.094 0.021 0.000 1.058 26 V CA -0.048 62.265 62.300 0.022 0.000 0.897 26 V CB 0.002 31.836 31.823 0.018 0.000 1.052 26 V HN 0.824 nan 8.190 nan 0.000 0.480 27 L N 3.149 124.388 121.223 0.026 0.000 2.217 27 L HA 0.126 4.466 4.340 0.000 0.000 0.211 27 L C 1.119 178.005 176.870 0.026 0.000 1.107 27 L CA 1.214 56.069 54.840 0.025 0.000 0.783 27 L CB -0.059 42.017 42.059 0.028 0.000 0.919 27 L HN 0.541 nan 8.230 nan 0.000 0.442 28 K N -0.153 120.265 120.400 0.031 0.000 2.546 28 K HA 0.153 4.473 4.320 0.000 0.000 0.264 28 K C -1.441 175.180 176.600 0.035 0.000 0.937 28 K CA -0.428 55.879 56.287 0.032 0.000 0.833 28 K CB 1.724 34.246 32.500 0.037 0.000 1.378 28 K HN -0.101 nan 8.250 nan 0.000 0.432 29 D N 0.524 120.943 120.400 0.031 0.000 2.673 29 D HA 0.066 4.706 4.640 0.000 0.000 0.278 29 D C -0.251 176.070 176.300 0.036 0.000 1.393 29 D CA -0.264 53.757 54.000 0.034 0.000 0.805 29 D CB 0.444 41.257 40.800 0.022 0.000 1.110 29 D HN 0.321 nan 8.370 nan 0.000 0.476 30 S N -1.419 114.302 115.700 0.036 0.000 3.073 30 S HA 0.172 4.642 4.470 0.000 0.000 0.252 30 S C -0.432 174.188 174.600 0.033 0.000 0.953 30 S CA -0.811 57.409 58.200 0.033 0.000 1.105 30 S CB -0.150 63.067 63.200 0.029 0.000 1.070 30 S HN 0.018 nan 8.310 nan 0.000 0.574 31 D N 2.424 122.846 120.400 0.036 0.000 2.348 31 D HA 0.293 4.933 4.640 0.000 0.000 0.253 31 D C -0.747 175.562 176.300 0.014 0.000 1.161 31 D CA 0.316 54.338 54.000 0.036 0.000 0.876 31 D CB 0.834 41.662 40.800 0.047 0.000 1.160 31 D HN 0.184 nan 8.370 nan 0.000 0.459 32 D N 3.234 123.642 120.400 0.014 0.000 2.456 32 D HA 0.112 4.752 4.640 0.000 0.000 0.219 32 D C -0.545 175.719 176.300 -0.059 0.000 1.126 32 D CA -0.474 53.515 54.000 -0.019 0.000 0.890 32 D CB 0.480 41.282 40.800 0.004 0.000 1.025 32 D HN 0.282 nan 8.370 nan 0.000 0.511 33 K N 2.412 122.696 120.400 -0.194 0.000 3.006 33 K HA 0.176 4.496 4.320 0.000 0.000 0.265 33 K C 0.003 176.046 176.600 -0.928 0.000 1.279 33 K CA -0.045 55.909 56.287 -0.556 0.000 1.229 33 K CB 0.401 32.594 32.500 -0.511 0.000 1.555 33 K HN 0.179 nan 8.250 nan 0.000 0.300 34 T N -0.058 114.265 114.554 -0.384 0.000 2.868 34 T HA 0.456 4.806 4.350 0.000 0.000 0.306 34 T C -1.673 173.152 174.700 0.208 0.000 1.224 34 T CA -0.893 61.131 62.100 -0.126 0.000 1.012 34 T CB 1.117 69.930 68.868 -0.092 0.000 1.221 34 T HN 0.101 nan 8.240 nan 0.000 0.499 35 R N 2.407 123.057 120.500 0.251 0.000 2.564 35 R HA 0.296 4.636 4.340 0.000 0.000 0.284 35 R C -1.006 175.356 176.300 0.104 0.000 1.031 35 R CA -0.738 55.473 56.100 0.185 0.000 0.904 35 R CB 1.849 32.264 30.300 0.193 0.000 1.199 35 R HN 0.780 nan 8.270 nan 0.000 0.443 36 Q N 3.747 123.581 119.800 0.057 0.000 2.307 36 Q HA 0.220 4.560 4.340 0.000 0.000 0.259 36 Q C 0.150 176.159 176.000 0.014 0.000 0.998 36 Q CA -0.065 55.755 55.803 0.029 0.000 0.923 36 Q CB 0.783 29.525 28.738 0.006 0.000 1.196 36 Q HN 0.668 nan 8.270 nan 0.000 0.416 37 L N 2.364 123.595 121.223 0.013 0.000 2.307 37 L HA 0.146 4.486 4.340 0.000 0.000 0.211 37 L C 0.552 177.407 176.870 -0.026 0.000 1.099 37 L CA 0.311 55.143 54.840 -0.013 0.000 0.816 37 L CB -0.097 41.958 42.059 -0.008 0.000 0.952 37 L HN 0.756 nan 8.230 nan 0.000 0.455 38 S N -3.437 112.255 115.700 -0.014 0.000 2.615 38 S HA 0.315 4.785 4.470 0.000 0.000 0.268 38 S C -2.459 172.118 174.600 -0.040 0.000 1.146 38 S CA -0.986 57.203 58.200 -0.018 0.000 0.818 38 S CB 1.271 64.468 63.200 -0.005 0.000 1.111 38 S HN -0.289 nan 8.310 nan 0.000 0.465 39 P HA -0.153 nan 4.420 nan 0.000 0.217 39 P C 0.373 177.417 177.300 -0.426 0.000 1.148 39 P CA 1.805 64.753 63.100 -0.252 0.000 0.834 39 P CB -0.388 31.141 31.700 -0.286 0.000 0.783 40 H N -2.369 116.711 119.070 0.016 0.000 2.581 40 H HA 0.315 4.871 4.556 0.000 0.000 0.275 40 H C -0.255 175.113 175.328 0.067 0.000 1.126 40 H CA 0.003 56.083 56.048 0.053 0.000 1.097 40 H CB 0.238 30.052 29.762 0.086 0.000 1.626 40 H HN -0.049 nan 8.280 nan 0.000 0.565 41 T N 1.449 116.063 114.554 0.101 0.000 2.928 41 T HA 0.399 4.749 4.350 0.000 0.000 0.296 41 T C -1.177 173.562 174.700 0.066 0.000 1.000 41 T CA -0.587 61.569 62.100 0.092 0.000 0.989 41 T CB 1.892 70.803 68.868 0.072 0.000 1.005 41 T HN 0.010 nan 8.240 nan 0.000 0.442 42 L N 3.433 124.704 121.223 0.080 0.000 2.362 42 L HA 0.838 5.178 4.340 0.000 0.000 0.271 42 L C -0.997 175.931 176.870 0.097 0.000 1.002 42 L CA -0.835 54.048 54.840 0.072 0.000 0.818 42 L CB 1.883 43.974 42.059 0.054 0.000 1.298 42 L HN 0.778 nan 8.230 nan 0.000 0.420 43 M N 3.643 123.314 119.600 0.117 0.000 2.259 43 M HA 0.605 5.085 4.480 0.000 0.000 0.304 43 M C -1.031 175.373 176.300 0.174 0.000 1.019 43 M CA -0.301 55.101 55.300 0.169 0.000 0.922 43 M CB 1.818 34.541 32.600 0.206 0.000 1.600 43 M HN 0.786 nan 8.290 nan 0.000 0.433 44 S N 3.749 119.515 115.700 0.110 0.000 2.638 44 S HA 0.930 5.400 4.470 0.000 0.000 0.298 44 S C -0.851 173.767 174.600 0.029 0.000 1.111 44 S CA -0.614 57.528 58.200 -0.097 0.000 1.027 44 S CB 1.379 64.523 63.200 -0.093 0.000 1.064 44 S HN 0.650 nan 8.310 nan 0.000 0.525 45 F N -2.029 117.968 119.950 0.078 0.000 2.654 45 F HA 0.940 5.467 4.527 0.000 0.000 0.308 45 F C -0.758 175.065 175.800 0.038 0.000 1.108 45 F CA -1.250 56.789 58.000 0.067 0.000 0.957 45 F CB 1.156 40.209 39.000 0.088 0.000 1.309 45 F HN 0.938 nan 8.300 nan 0.000 0.446 46 A N 0.851 123.800 122.820 0.215 0.000 2.574 46 A HA 0.994 5.314 4.320 0.000 0.000 0.297 46 A C -0.337 177.286 177.584 0.065 0.000 1.062 46 A CA -0.152 51.960 52.037 0.125 0.000 0.686 46 A CB 1.294 20.325 19.000 0.052 0.000 1.285 46 A HN 2.423 nan 8.150 nan 0.000 0.403 47 G N 0.082 108.913 108.800 0.052 0.000 2.441 47 G HA2 0.452 4.412 3.960 0.000 0.000 0.222 47 G HA3 0.452 4.412 3.960 0.000 0.000 0.222 47 G C -0.922 173.974 174.900 -0.007 0.000 1.254 47 G CA -0.035 45.053 45.100 -0.019 0.000 0.959 47 G HN 1.157 nan 8.290 nan 0.000 0.474 48 E N 1.278 121.455 120.200 -0.039 0.000 2.415 48 E HA 0.516 4.866 4.350 0.000 0.000 0.263 48 E C 1.543 178.153 176.600 0.017 0.000 0.995 48 E CA 1.235 57.620 56.400 -0.025 0.000 0.915 48 E CB 0.937 30.607 29.700 -0.050 0.000 0.951 48 E HN 1.385 nan 8.360 nan 0.000 0.449 49 A N 4.472 127.305 122.820 0.021 0.000 1.887 49 A HA -0.313 4.007 4.320 0.000 0.000 0.225 49 A C 1.923 179.534 177.584 0.046 0.000 1.464 49 A CA 2.788 54.847 52.037 0.037 0.000 0.717 49 A CB -1.567 17.449 19.000 0.026 0.000 0.848 49 A HN 0.784 nan 8.150 nan 0.000 0.477 50 G N -1.910 106.912 108.800 0.037 0.000 2.492 50 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 50 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 50 G C 1.021 175.960 174.900 0.065 0.000 1.147 50 G CA 1.063 46.191 45.100 0.045 0.000 0.809 50 G HN 0.479 nan 8.290 nan 0.000 0.533 51 D N 0.653 121.101 120.400 0.080 0.000 2.149 51 D HA -0.114 4.527 4.640 0.000 0.000 0.198 51 D C 2.452 178.817 176.300 0.108 0.000 0.990 51 D CA 1.317 55.417 54.000 0.167 0.000 0.839 51 D CB -0.611 40.289 40.800 0.167 0.000 0.948 51 D HN 0.170 nan 8.370 nan 0.000 0.460 52 T N 0.398 114.975 114.554 0.038 0.000 2.570 52 T HA -0.157 4.193 4.350 0.000 0.000 0.266 52 T C 2.105 176.618 174.700 -0.312 0.000 1.071 52 T CA 1.626 63.704 62.100 -0.038 0.000 1.172 52 T CB -0.313 68.630 68.868 0.125 0.000 0.864 52 T HN -0.054 nan 8.240 nan 0.000 0.421 53 V N 1.517 121.316 119.914 -0.192 0.000 2.453 53 V HA -0.098 4.022 4.120 0.000 0.000 0.247 53 V C 2.780 178.781 176.094 -0.155 0.000 1.048 53 V CA 1.365 63.513 62.300 -0.252 0.000 1.049 53 V CB -0.572 31.231 31.823 -0.033 0.000 0.672 53 V HN 0.446 nan 8.190 nan 0.000 0.457 54 Q N -0.780 119.006 119.800 -0.023 0.000 2.096 54 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 54 Q C 2.140 178.159 176.000 0.031 0.000 0.982 54 Q CA 2.090 57.926 55.803 0.056 0.000 0.850 54 Q CB -0.417 28.417 28.738 0.161 0.000 0.901 54 Q HN 0.696 nan 8.270 nan 0.000 0.422 55 F N 0.890 120.695 119.950 -0.241 0.000 2.084 55 F HA -0.159 4.368 4.527 0.000 0.000 0.296 55 F C 2.272 177.919 175.800 -0.254 0.000 1.111 55 F CA 1.276 59.002 58.000 -0.456 0.000 1.224 55 F CB -0.201 38.374 39.000 -0.708 0.000 0.991 55 F HN 0.052 nan 8.300 nan 0.000 0.471 56 A N 0.349 122.958 122.820 -0.353 0.000 1.873 56 A HA -0.278 4.042 4.320 0.000 0.000 0.218 56 A C 2.066 179.499 177.584 -0.250 0.000 1.193 56 A CA 2.223 54.019 52.037 -0.401 0.000 0.629 56 A CB -1.076 17.461 19.000 -0.771 0.000 0.826 56 A HN 0.586 nan 8.150 nan 0.000 0.447 57 E N -1.974 118.124 120.200 -0.170 0.000 2.150 57 E HA -0.187 4.163 4.350 0.000 0.000 0.193 57 E C 1.846 178.411 176.600 -0.059 0.000 0.985 57 E CA 1.293 57.647 56.400 -0.077 0.000 0.814 57 E CB -0.280 29.404 29.700 -0.026 0.000 0.752 57 E HN 0.825 nan 8.360 nan 0.000 0.466 58 Y N 1.407 121.586 120.300 -0.202 0.000 2.163 58 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 58 Y C 1.960 177.746 175.900 -0.189 0.000 1.136 58 Y CA 1.202 59.201 58.100 -0.170 0.000 1.147 58 Y CB -0.058 38.291 38.460 -0.185 0.000 0.987 58 Y HN -0.061 nan 8.280 nan 0.000 0.509 59 I N 0.979 121.285 120.570 -0.441 0.000 2.179 59 I HA -0.309 3.861 4.170 0.000 0.000 0.242 59 I C 2.507 178.474 176.117 -0.250 0.000 1.088 59 I CA 1.736 62.801 61.300 -0.391 0.000 1.357 59 I CB -1.496 36.265 38.000 -0.398 0.000 1.051 59 I HN 0.437 nan 8.210 nan 0.000 0.409 60 Q N 0.903 120.590 119.800 -0.188 0.000 2.061 60 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 60 Q C 2.314 178.237 176.000 -0.130 0.000 0.984 60 Q CA 2.443 58.175 55.803 -0.119 0.000 0.846 60 Q CB -0.025 28.672 28.738 -0.068 0.000 0.902 60 Q HN 0.476 nan 8.270 nan 0.000 0.421 61 A N 0.786 123.520 122.820 -0.143 0.000 1.883 61 A HA -0.266 4.054 4.320 0.000 0.000 0.217 61 A C 1.743 179.231 177.584 -0.160 0.000 1.186 61 A CA 1.966 53.930 52.037 -0.122 0.000 0.624 61 A CB -0.886 18.058 19.000 -0.094 0.000 0.822 61 A HN 0.559 nan 8.150 nan 0.000 0.444 62 N N -0.177 118.365 118.700 -0.264 0.000 2.120 62 N HA -0.096 4.644 4.740 0.000 0.000 0.188 62 N C 1.488 176.836 175.510 -0.271 0.000 1.024 62 N CA 1.558 54.441 53.050 -0.279 0.000 0.852 62 N CB -0.191 38.085 38.487 -0.352 0.000 1.003 62 N HN 0.402 nan 8.380 nan 0.000 0.424 63 I N 1.094 121.503 120.570 -0.269 0.000 2.252 63 I HA -0.190 3.980 4.170 0.000 0.000 0.245 63 I C 1.976 178.040 176.117 -0.088 0.000 1.102 63 I CA 1.282 62.449 61.300 -0.222 0.000 1.385 63 I CB -1.268 36.615 38.000 -0.194 0.000 1.064 63 I HN 0.291 nan 8.210 nan 0.000 0.414 64 Q N 0.143 119.898 119.800 -0.075 0.000 2.135 64 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 64 Q C 2.291 178.281 176.000 -0.017 0.000 0.981 64 Q CA 1.302 57.084 55.803 -0.035 0.000 0.856 64 Q CB -0.285 28.430 28.738 -0.038 0.000 0.902 64 Q HN 0.347 nan 8.270 nan 0.000 0.425 65 L N -0.404 120.798 121.223 -0.035 0.000 2.056 65 L HA -0.189 4.151 4.340 0.000 0.000 0.207 65 L C 2.104 178.969 176.870 -0.009 0.000 1.078 65 L CA 1.724 56.546 54.840 -0.030 0.000 0.749 65 L CB -0.655 41.376 42.059 -0.047 0.000 0.901 65 L HN 0.186 nan 8.230 nan 0.000 0.433 66 Y N -0.457 119.766 120.300 -0.128 0.000 2.181 66 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 66 Y C 2.599 178.465 175.900 -0.057 0.000 1.146 66 Y CA 1.866 59.899 58.100 -0.112 0.000 1.164 66 Y CB -0.135 38.219 38.460 -0.176 0.000 0.982 66 Y HN 0.256 nan 8.280 nan 0.000 0.515 67 S N 0.596 116.431 115.700 0.224 0.000 2.359 67 S HA -0.210 4.260 4.470 0.000 0.000 0.224 67 S C 1.892 176.534 174.600 0.070 0.000 1.035 67 S CA 1.565 59.864 58.200 0.164 0.000 1.018 67 S CB -0.386 62.863 63.200 0.082 0.000 0.876 67 S HN 0.419 nan 8.310 nan 0.000 0.448 68 I N 1.305 121.887 120.570 0.020 0.000 2.202 68 I HA -0.116 4.054 4.170 0.000 0.000 0.242 68 I C 2.630 178.724 176.117 -0.040 0.000 1.091 68 I CA 1.197 62.493 61.300 -0.007 0.000 1.368 68 I CB -0.915 37.075 38.000 -0.017 0.000 1.058 68 I HN 0.293 nan 8.210 nan 0.000 0.410 69 R N 0.837 121.283 120.500 -0.091 0.000 2.081 69 R HA -0.205 4.135 4.340 0.000 0.000 0.235 69 R C 1.684 177.890 176.300 -0.157 0.000 1.131 69 R CA 1.653 57.667 56.100 -0.143 0.000 0.960 69 R CB 0.099 30.265 30.300 -0.223 0.000 0.856 69 R HN 0.163 nan 8.270 nan 0.000 0.436 70 E N -0.087 120.006 120.200 -0.177 0.000 2.476 70 E HA -0.006 4.344 4.350 0.000 0.000 0.199 70 E C -0.609 176.015 176.600 0.040 0.000 1.021 70 E CA 0.224 56.555 56.400 -0.115 0.000 0.907 70 E CB 0.365 29.953 29.700 -0.187 0.000 0.974 70 E HN 0.240 nan 8.360 nan 0.000 0.489 71 D N -0.211 120.225 120.400 0.060 0.000 2.686 71 D HA -0.283 4.357 4.640 0.000 0.000 0.235 71 D C -1.376 175.055 176.300 0.218 0.000 1.160 71 D CA 0.733 54.793 54.000 0.099 0.000 0.645 71 D CB -1.146 39.693 40.800 0.065 0.000 1.039 71 D HN 0.249 nan 8.370 nan 0.000 0.423 72 Y N -0.600 119.737 120.300 0.062 0.000 2.581 72 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 72 Y C -1.079 174.891 175.900 0.115 0.000 1.108 72 Y CA -1.094 57.058 58.100 0.086 0.000 1.033 72 Y CB 1.447 39.968 38.460 0.103 0.000 1.318 72 Y HN -0.008 nan 8.280 nan 0.000 0.459 73 E N 4.925 124.970 120.200 -0.259 0.000 2.113 73 E HA 0.388 4.738 4.350 0.000 0.000 0.273 73 E C -1.188 175.324 176.600 -0.147 0.000 0.924 73 E CA -0.540 55.778 56.400 -0.136 0.000 0.764 73 E CB 0.785 30.414 29.700 -0.119 0.000 1.104 73 E HN 0.706 nan 8.360 nan 0.000 0.406 74 L N 3.333 124.517 121.223 -0.066 0.000 2.514 74 L HA -0.003 4.337 4.340 0.000 0.000 0.280 74 L C 0.791 177.613 176.870 -0.080 0.000 1.223 74 L CA 0.109 54.884 54.840 -0.109 0.000 0.864 74 L CB 0.572 42.419 42.059 -0.353 0.000 1.118 74 L HN 0.634 nan 8.230 nan 0.000 0.494 75 S N 2.511 118.188 115.700 -0.038 0.000 2.579 75 S HA 0.140 4.610 4.470 0.000 0.000 0.275 75 S C -1.797 172.789 174.600 -0.024 0.000 1.345 75 S CA -1.101 57.085 58.200 -0.024 0.000 1.031 75 S CB 0.954 64.155 63.200 0.002 0.000 0.892 75 S HN 0.429 nan 8.310 nan 0.000 0.529 76 P HA -0.162 nan 4.420 nan 0.000 0.216 76 P C 1.806 179.099 177.300 -0.012 0.000 1.150 76 P CA 1.008 64.153 63.100 0.076 0.000 0.843 76 P CB 0.014 31.823 31.700 0.182 0.000 0.787 77 Q N -0.203 119.597 119.800 -0.000 0.000 2.084 77 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 77 Q C 2.018 177.899 176.000 -0.197 0.000 0.978 77 Q CA 2.125 57.828 55.803 -0.167 0.000 0.844 77 Q CB -0.857 27.892 28.738 0.017 0.000 0.898 77 Q HN 0.118 nan 8.270 nan 0.000 0.426 78 A N -0.099 122.656 122.820 -0.108 0.000 1.902 78 A HA -0.107 4.213 4.320 0.000 0.000 0.217 78 A C 2.372 179.893 177.584 -0.105 0.000 1.181 78 A CA 1.572 53.548 52.037 -0.101 0.000 0.623 78 A CB -0.703 18.232 19.000 -0.109 0.000 0.818 78 A HN 0.248 nan 8.150 nan 0.000 0.443 79 V N 0.989 120.831 119.914 -0.120 0.000 2.343 79 V HA -0.237 3.883 4.120 0.000 0.000 0.247 79 V C 3.025 179.106 176.094 -0.021 0.000 1.051 79 V CA 2.370 64.625 62.300 -0.074 0.000 1.036 79 V CB -0.818 30.963 31.823 -0.070 0.000 0.654 79 V HN 0.830 nan 8.190 nan 0.000 0.451 80 S N -0.619 114.979 115.700 -0.170 0.000 2.383 80 S HA -0.169 4.301 4.470 0.000 0.000 0.227 80 S C 2.041 176.554 174.600 -0.146 0.000 1.026 80 S CA 1.629 59.689 58.200 -0.233 0.000 0.981 80 S CB -0.442 62.321 63.200 -0.729 0.000 0.818 80 S HN 0.489 nan 8.310 nan 0.000 0.472 81 S N 1.156 116.775 115.700 -0.136 0.000 2.383 81 S HA 0.084 4.554 4.470 0.000 0.000 0.227 81 S C 1.309 175.919 174.600 0.015 0.000 1.026 81 S CA 1.085 59.248 58.200 -0.062 0.000 0.981 81 S CB -0.601 62.569 63.200 -0.049 0.000 0.818 81 S HN 0.651 nan 8.310 nan 0.000 0.472 82 F N 2.333 122.232 119.950 -0.085 0.000 2.134 82 F HA -0.121 4.406 4.527 0.000 0.000 0.299 82 F C 2.060 177.856 175.800 -0.007 0.000 1.097 82 F CA 1.085 59.054 58.000 -0.052 0.000 1.264 82 F CB -0.367 38.578 39.000 -0.092 0.000 1.001 82 F HN -0.050 nan 8.300 nan 0.000 0.479 83 V N 1.258 121.171 119.914 -0.002 0.000 2.343 83 V HA -0.273 3.847 4.120 0.000 0.000 0.247 83 V C 2.622 178.718 176.094 0.004 0.000 1.051 83 V CA 2.206 64.501 62.300 -0.009 0.000 1.036 83 V CB -0.795 31.105 31.823 0.129 0.000 0.654 83 V HN 0.341 nan 8.190 nan 0.000 0.451 84 R N -0.224 120.267 120.500 -0.016 0.000 2.073 84 R HA -0.245 4.095 4.340 0.000 0.000 0.234 84 R C 2.442 178.717 176.300 -0.042 0.000 1.134 84 R CA 2.215 58.305 56.100 -0.017 0.000 0.952 84 R CB -0.275 30.008 30.300 -0.028 0.000 0.850 84 R HN 0.623 nan 8.270 nan 0.000 0.433 85 Q N 0.031 119.782 119.800 -0.081 0.000 2.084 85 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 85 Q C 1.711 177.659 176.000 -0.087 0.000 0.978 85 Q CA 1.554 57.306 55.803 -0.085 0.000 0.844 85 Q CB 0.126 28.805 28.738 -0.099 0.000 0.898 85 Q HN 0.288 nan 8.270 nan 0.000 0.426 86 E N 0.392 120.502 120.200 -0.150 0.000 2.077 86 E HA -0.175 4.175 4.350 0.000 0.000 0.193 86 E C 2.083 178.742 176.600 0.098 0.000 0.989 86 E CA 0.967 57.351 56.400 -0.026 0.000 0.800 86 E CB -0.183 29.506 29.700 -0.018 0.000 0.746 86 E HN 0.447 nan 8.360 nan 0.000 0.452 87 L N 0.205 121.466 121.223 0.063 0.000 2.109 87 L HA -0.065 4.275 4.340 0.000 0.000 0.207 87 L C 2.443 179.304 176.870 -0.015 0.000 1.086 87 L CA 0.931 55.765 54.840 -0.011 0.000 0.760 87 L CB -0.398 41.609 42.059 -0.086 0.000 0.910 87 L HN 0.033 nan 8.230 nan 0.000 0.437 88 A N -0.265 122.541 122.820 -0.023 0.000 2.067 88 A HA -0.129 4.191 4.320 0.000 0.000 0.219 88 A C 1.274 178.849 177.584 -0.015 0.000 1.158 88 A CA 0.850 52.868 52.037 -0.032 0.000 0.661 88 A CB -0.341 18.638 19.000 -0.034 0.000 0.801 88 A HN 0.247 nan 8.150 nan 0.000 0.452 89 K N 0.340 120.742 120.400 0.003 0.000 2.083 89 K HA 0.278 4.598 4.320 0.000 0.000 0.246 89 K C -0.049 176.559 176.600 0.015 0.000 1.160 89 K CA -0.188 56.105 56.287 0.010 0.000 1.060 89 K CB -0.122 32.392 32.500 0.024 0.000 1.417 89 K HN 0.384 nan 8.250 nan 0.000 0.329 90 R N -0.503 119.990 120.500 -0.012 0.000 3.946 90 R HA -0.207 4.133 4.340 0.000 0.000 0.329 90 R C 0.251 176.540 176.300 -0.019 0.000 1.209 90 R CA 1.005 57.096 56.100 -0.014 0.000 0.909 90 R CB -2.109 28.183 30.300 -0.014 0.000 1.355 90 R HN 0.689 nan 8.270 nan 0.000 0.539 91 S N -1.135 114.549 115.700 -0.027 0.000 2.738 91 S HA 0.372 4.842 4.470 0.000 0.000 0.284 91 S C 1.131 175.701 174.600 -0.050 0.000 1.146 91 S CA -0.595 57.580 58.200 -0.042 0.000 0.997 91 S CB 1.991 65.154 63.200 -0.061 0.000 1.081 91 S HN 0.329 nan 8.310 nan 0.000 0.553 92 R N 0.410 120.875 120.500 -0.059 0.000 2.097 92 R HA -0.040 4.300 4.340 0.000 0.000 0.236 92 R C 0.816 177.075 176.300 -0.069 0.000 1.135 92 R CA 1.422 57.487 56.100 -0.058 0.000 0.934 92 R CB -0.087 30.177 30.300 -0.060 0.000 0.846 92 R HN 0.709 nan 8.270 nan 0.000 0.431 93 R N 0.873 121.311 120.500 -0.103 0.000 2.472 93 R HA 0.328 4.668 4.340 0.000 0.000 0.294 93 R C -2.581 173.617 176.300 -0.170 0.000 1.243 93 R CA -1.956 54.073 56.100 -0.120 0.000 1.023 93 R CB 1.597 31.819 30.300 -0.129 0.000 1.157 93 R HN 0.091 nan 8.270 nan 0.000 0.530 94 P HA -0.030 nan 4.420 nan 0.000 0.269 94 P C -1.119 176.120 177.300 -0.103 0.000 1.209 94 P CA -0.005 63.043 63.100 -0.086 0.000 0.776 94 P CB 0.383 32.091 31.700 0.013 0.000 0.876 95 Y N 1.287 121.530 120.300 -0.094 0.000 2.480 95 Y HA 0.071 4.621 4.550 0.000 0.000 0.341 95 Y C 1.217 177.016 175.900 -0.168 0.000 1.031 95 Y CA 0.597 58.600 58.100 -0.161 0.000 1.295 95 Y CB 0.109 38.386 38.460 -0.304 0.000 1.162 95 Y HN 0.278 nan 8.280 nan 0.000 0.523 96 Q N 3.713 123.500 119.800 -0.022 0.000 3.006 96 Q HA 0.367 4.707 4.340 0.000 0.000 0.260 96 Q C -1.118 174.788 176.000 -0.156 0.000 1.356 96 Q CA -0.306 55.385 55.803 -0.186 0.000 1.070 96 Q CB 0.394 28.972 28.738 -0.268 0.000 1.507 96 Q HN 0.352 nan 8.270 nan 0.000 0.568 97 V N 1.527 121.356 119.914 -0.142 0.000 2.709 97 V HA 0.395 4.515 4.120 0.000 0.000 0.308 97 V C -0.388 175.613 176.094 -0.155 0.000 1.062 97 V CA -1.084 61.120 62.300 -0.159 0.000 0.901 97 V CB 2.190 33.848 31.823 -0.276 0.000 1.003 97 V HN 0.537 nan 8.190 nan 0.000 0.425 98 N N 2.301 120.905 118.700 -0.160 0.000 2.361 98 N HA 0.786 5.526 4.740 0.000 0.000 0.302 98 N C -0.745 174.647 175.510 -0.197 0.000 1.074 98 N CA -0.301 52.513 53.050 -0.392 0.000 0.850 98 N CB 2.764 40.740 38.487 -0.852 0.000 1.228 98 N HN 0.680 nan 8.380 nan 0.000 0.491 99 V N -1.071 118.817 119.914 -0.044 0.000 3.130 99 V HA 0.677 4.797 4.120 0.000 0.000 0.310 99 V C -1.003 175.322 176.094 0.386 0.000 1.158 99 V CA -0.906 61.539 62.300 0.242 0.000 1.029 99 V CB 2.293 34.284 31.823 0.281 0.000 1.057 99 V HN 0.425 nan 8.190 nan 0.000 0.436 100 L N 2.842 124.237 121.223 0.287 0.000 2.385 100 L HA 0.637 4.977 4.340 0.000 0.000 0.273 100 L C -1.011 175.974 176.870 0.191 0.000 0.990 100 L CA -0.496 54.472 54.840 0.213 0.000 0.821 100 L CB 2.086 44.229 42.059 0.140 0.000 1.279 100 L HN 0.603 nan 8.230 nan 0.000 0.412 101 I N 2.476 123.169 120.570 0.205 0.000 2.382 101 I HA 0.401 4.572 4.170 0.000 0.000 0.286 101 I C 0.315 176.551 176.117 0.197 0.000 1.002 101 I CA -0.371 61.052 61.300 0.206 0.000 1.135 101 I CB 1.901 40.037 38.000 0.227 0.000 1.288 101 I HN 0.620 nan 8.210 nan 0.000 0.448 102 G N 4.066 112.950 108.800 0.140 0.000 2.422 102 G HA2 0.702 4.662 3.960 0.000 0.000 0.317 102 G HA3 0.702 4.662 3.960 0.000 0.000 0.317 102 G C -0.471 174.506 174.900 0.129 0.000 1.210 102 G CA -0.530 44.636 45.100 0.111 0.000 0.930 102 G HN 0.750 nan 8.290 nan 0.000 0.468 103 G N 0.024 108.906 108.800 0.137 0.000 2.659 103 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 103 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 103 G C -2.050 172.942 174.900 0.153 0.000 1.369 103 G CA -0.755 44.440 45.100 0.158 0.000 0.937 103 G HN 0.560 nan 8.290 nan 0.000 0.485 104 Y N 1.633 121.988 120.300 0.091 0.000 2.342 104 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 104 Y C 0.693 176.594 175.900 0.001 0.000 0.965 104 Y CA -0.590 57.542 58.100 0.053 0.000 1.159 104 Y CB 1.702 40.208 38.460 0.076 0.000 1.157 104 Y HN 0.648 nan 8.280 nan 0.000 0.486 105 D N 2.343 122.509 120.400 -0.390 0.000 2.188 105 D HA -0.083 4.557 4.640 0.000 0.000 0.239 105 D C -0.004 176.138 176.300 -0.262 0.000 1.059 105 D CA 1.087 54.940 54.000 -0.244 0.000 0.931 105 D CB 0.220 40.902 40.800 -0.196 0.000 1.011 105 D HN 0.586 nan 8.370 nan 0.000 0.424 106 N N 1.040 119.655 118.700 -0.142 0.000 2.994 106 N HA 0.114 4.854 4.740 0.000 0.000 0.306 106 N C -0.795 174.570 175.510 -0.243 0.000 1.348 106 N CA 0.179 53.172 53.050 -0.095 0.000 1.109 106 N CB 0.611 39.137 38.487 0.065 0.000 1.415 106 N HN 0.248 nan 8.380 nan 0.000 0.529 107 K N 0.792 120.838 120.400 -0.589 0.000 2.523 107 K HA 0.397 4.717 4.320 0.000 0.000 0.257 107 K C -2.816 173.427 176.600 -0.594 0.000 0.932 107 K CA -1.472 54.557 56.287 -0.430 0.000 0.812 107 K CB 3.183 35.561 32.500 -0.203 0.000 1.326 107 K HN -0.030 nan 8.250 nan 0.000 0.433 108 P HA 0.214 nan 4.420 nan 0.000 0.281 108 P C -1.179 176.051 177.300 -0.116 0.000 1.249 108 P CA -0.270 62.759 63.100 -0.118 0.000 0.810 108 P CB 1.160 32.923 31.700 0.105 0.000 1.008 109 E N 0.701 120.844 120.200 -0.094 0.000 2.314 109 E HA 0.499 4.849 4.350 0.000 0.000 0.272 109 E C -1.348 175.128 176.600 -0.206 0.000 0.884 109 E CA -0.901 55.380 56.400 -0.197 0.000 0.753 109 E CB 2.073 31.660 29.700 -0.189 0.000 1.213 109 E HN 0.239 nan 8.360 nan 0.000 0.432 110 L N 3.134 124.142 121.223 -0.360 0.000 2.349 110 L HA 0.471 4.811 4.340 0.000 0.000 0.278 110 L C -1.981 174.641 176.870 -0.413 0.000 0.996 110 L CA -0.439 54.252 54.840 -0.248 0.000 0.825 110 L CB 0.666 42.636 42.059 -0.147 0.000 1.243 110 L HN 0.441 nan 8.230 nan 0.000 0.412 111 Y N 3.200 123.500 120.300 0.000 0.000 2.364 111 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 111 Y C -0.075 175.840 175.900 0.026 0.000 0.975 111 Y CA -0.385 57.718 58.100 0.004 0.000 1.089 111 Y CB 1.812 40.286 38.460 0.024 0.000 1.192 111 Y HN 0.531 nan 8.280 nan 0.000 0.454 112 Q N 4.188 124.081 119.800 0.154 0.000 2.322 112 Q HA 0.688 5.028 4.340 0.000 0.000 0.265 112 Q C -1.591 174.519 176.000 0.183 0.000 0.985 112 Q CA -0.513 55.357 55.803 0.111 0.000 0.849 112 Q CB 1.101 29.805 28.738 -0.056 0.000 1.274 112 Q HN 0.744 nan 8.270 nan 0.000 0.449 113 I N 3.670 124.416 120.570 0.294 0.000 2.512 113 I HA 0.238 4.408 4.170 0.000 0.000 0.287 113 I C -0.605 175.638 176.117 0.210 0.000 1.069 113 I CA -1.020 60.405 61.300 0.208 0.000 1.056 113 I CB 1.761 39.845 38.000 0.139 0.000 1.229 113 I HN 0.665 nan 8.210 nan 0.000 0.429 114 D N 4.551 125.038 120.400 0.144 0.000 2.451 114 D HA 0.052 4.692 4.640 0.000 0.000 0.259 114 D C 0.924 177.188 176.300 -0.060 0.000 1.201 114 D CA -0.389 53.628 54.000 0.029 0.000 1.028 114 D CB 0.408 41.249 40.800 0.068 0.000 1.095 114 D HN 0.636 nan 8.370 nan 0.000 0.539 115 Y N -1.566 118.649 120.300 -0.141 0.000 2.483 115 Y HA 0.058 4.608 4.550 0.000 0.000 0.291 115 Y C 1.420 177.259 175.900 -0.103 0.000 1.143 115 Y CA 0.655 58.661 58.100 -0.156 0.000 1.289 115 Y CB -0.496 37.876 38.460 -0.146 0.000 0.983 115 Y HN 0.195 nan 8.280 nan 0.000 0.556 116 L N 0.706 121.562 121.223 -0.611 0.000 2.558 116 L HA 0.312 4.652 4.340 0.000 0.000 0.225 116 L C 1.627 178.373 176.870 -0.206 0.000 1.128 116 L CA 0.620 55.192 54.840 -0.447 0.000 0.868 116 L CB -0.349 41.415 42.059 -0.491 0.000 1.006 116 L HN 0.577 nan 8.230 nan 0.000 0.454 117 G N 0.298 109.009 108.800 -0.149 0.000 2.130 117 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 117 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 117 G C 0.167 175.032 174.900 -0.058 0.000 0.999 117 G CA 0.026 45.079 45.100 -0.078 0.000 0.686 117 G HN 0.232 nan 8.290 nan 0.000 0.515 118 T N 1.041 115.557 114.554 -0.064 0.000 2.739 118 T HA 0.473 4.823 4.350 0.000 0.000 0.298 118 T C 0.227 174.936 174.700 0.016 0.000 0.929 118 T CA 0.160 62.240 62.100 -0.033 0.000 1.014 118 T CB 1.522 70.364 68.868 -0.043 0.000 0.914 118 T HN 0.481 nan 8.240 nan 0.000 0.509 119 K N 2.821 123.233 120.400 0.020 0.000 2.164 119 K HA 0.729 5.049 4.320 0.000 0.000 0.258 119 K C -1.370 175.264 176.600 0.057 0.000 0.951 119 K CA -0.737 55.583 56.287 0.055 0.000 0.844 119 K CB 1.571 34.097 32.500 0.042 0.000 1.099 119 K HN 0.379 nan 8.250 nan 0.000 0.435 120 V N 2.548 122.511 119.914 0.082 0.000 3.012 120 V HA 0.314 4.434 4.120 0.000 0.000 0.307 120 V C -1.524 174.604 176.094 0.057 0.000 1.166 120 V CA -0.708 61.617 62.300 0.042 0.000 0.974 120 V CB 2.111 33.919 31.823 -0.025 0.000 1.040 120 V HN 0.922 nan 8.190 nan 0.000 0.428 121 E N 4.485 124.681 120.200 -0.007 0.000 2.191 121 E HA 0.692 5.042 4.350 0.000 0.000 0.278 121 E C -1.731 174.727 176.600 -0.238 0.000 0.972 121 E CA -0.367 55.930 56.400 -0.171 0.000 0.804 121 E CB 1.688 31.263 29.700 -0.209 0.000 1.110 121 E HN 0.613 nan 8.360 nan 0.000 0.394 122 L N 3.714 124.751 121.223 -0.310 0.000 2.491 122 L HA 0.371 4.711 4.340 0.000 0.000 0.254 122 L C -2.128 174.501 176.870 -0.402 0.000 1.048 122 L CA -1.908 52.706 54.840 -0.376 0.000 0.855 122 L CB 2.148 43.948 42.059 -0.431 0.000 1.466 122 L HN 0.332 nan 8.230 nan 0.000 0.409 123 P HA -0.020 nan 4.420 nan 0.000 0.220 123 P C -1.334 175.714 177.300 -0.420 0.000 1.152 123 P CA 1.069 63.845 63.100 -0.540 0.000 0.812 123 P CB 0.173 31.328 31.700 -0.908 0.000 0.792 124 Y N -4.237 115.826 120.300 -0.396 0.000 2.592 124 Y HA 0.774 5.324 4.550 0.000 0.000 0.334 124 Y C -0.306 175.460 175.900 -0.222 0.000 1.136 124 Y CA -1.527 56.421 58.100 -0.253 0.000 1.042 124 Y CB 0.636 38.957 38.460 -0.230 0.000 1.325 124 Y HN -0.075 nan 8.280 nan 0.000 0.457 125 G N 0.060 108.908 108.800 0.079 0.000 2.645 125 G HA2 0.913 4.873 3.960 0.000 0.000 0.292 125 G HA3 0.913 4.873 3.960 0.000 0.000 0.292 125 G C -1.934 173.098 174.900 0.221 0.000 1.415 125 G CA -0.476 44.689 45.100 0.108 0.000 0.785 125 G HN 1.524 nan 8.290 nan 0.000 0.483 126 A N -0.719 122.193 122.820 0.154 0.000 2.564 126 A HA 0.833 5.153 4.320 0.000 0.000 0.291 126 A C -1.761 175.694 177.584 -0.215 0.000 1.102 126 A CA -0.661 51.362 52.037 -0.022 0.000 0.660 126 A CB 1.336 20.309 19.000 -0.045 0.000 1.283 126 A HN 0.854 nan 8.150 nan 0.000 0.430 127 H N -0.781 118.303 119.070 0.024 0.000 2.747 127 H HA 0.680 5.236 4.556 0.000 0.000 0.371 127 H C 0.826 176.142 175.328 -0.019 0.000 1.161 127 H CA 0.556 56.614 56.048 0.016 0.000 1.167 127 H CB 1.662 31.444 29.762 0.035 0.000 1.732 127 H HN 2.012 nan 8.280 nan 0.000 0.544 128 G N 0.735 109.599 108.800 0.107 0.000 2.509 128 G HA2 -0.344 3.616 3.960 0.000 0.000 0.259 128 G HA3 -0.344 3.616 3.960 0.000 0.000 0.259 128 G C 0.082 174.947 174.900 -0.060 0.000 1.169 128 G CA 0.593 45.661 45.100 -0.054 0.000 0.953 128 G HN 0.570 nan 8.290 nan 0.000 0.563 129 Y N 1.812 122.210 120.300 0.163 0.000 2.500 129 Y HA 0.243 4.793 4.550 0.000 0.000 0.270 129 Y C 3.145 179.149 175.900 0.174 0.000 1.134 129 Y CA 1.275 59.505 58.100 0.216 0.000 1.293 129 Y CB -0.024 38.512 38.460 0.126 0.000 1.063 129 Y HN 0.386 nan 8.280 nan 0.000 0.534 130 S N -0.007 115.825 115.700 0.220 0.000 2.372 130 S HA -0.261 4.209 4.470 0.000 0.000 0.227 130 S C 2.473 176.987 174.600 -0.143 0.000 1.044 130 S CA 1.564 59.827 58.200 0.105 0.000 1.050 130 S CB -0.977 62.214 63.200 -0.016 0.000 0.901 130 S HN 0.665 nan 8.310 nan 0.000 0.447 131 G N 0.412 108.908 108.800 -0.507 0.000 2.432 131 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 131 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 131 G C 1.101 175.424 174.900 -0.963 0.000 1.135 131 G CA 0.527 44.723 45.100 -1.506 0.000 0.767 131 G HN 0.474 nan 8.290 nan 0.000 0.550 132 F N -0.201 119.479 119.950 -0.450 0.000 2.161 132 F HA -0.021 4.506 4.527 0.000 0.000 0.300 132 F C 2.301 177.910 175.800 -0.320 0.000 1.089 132 F CA 1.167 58.950 58.000 -0.361 0.000 1.282 132 F CB -0.240 38.495 39.000 -0.442 0.000 1.010 132 F HN 0.183 nan 8.300 nan 0.000 0.485 133 Y N -1.406 118.946 120.300 0.087 0.000 2.436 133 Y HA -0.021 4.529 4.550 0.000 0.000 0.288 133 Y C 2.559 178.480 175.900 0.036 0.000 1.112 133 Y CA 1.099 59.240 58.100 0.068 0.000 1.220 133 Y CB -1.045 37.454 38.460 0.065 0.000 1.073 133 Y HN 0.032 nan 8.280 nan 0.000 0.552 134 T N -3.635 110.997 114.554 0.129 0.000 3.040 134 T HA -0.012 4.338 4.350 0.000 0.000 0.252 134 T C 1.553 176.381 174.700 0.214 0.000 1.064 134 T CA 0.251 62.425 62.100 0.124 0.000 1.110 134 T CB -0.616 68.305 68.868 0.088 0.000 0.921 134 T HN 0.004 nan 8.240 nan 0.000 0.480 135 F N 3.484 123.465 119.950 0.051 0.000 2.250 135 F HA -0.010 4.517 4.527 0.000 0.000 0.301 135 F C 2.902 178.728 175.800 0.043 0.000 1.077 135 F CA 0.478 58.505 58.000 0.045 0.000 1.348 135 F CB -1.157 37.861 39.000 0.030 0.000 1.040 135 F HN 0.439 nan 8.300 nan 0.000 0.509 136 S N -0.308 115.534 115.700 0.237 0.000 2.406 136 S HA -0.095 4.375 4.470 0.000 0.000 0.228 136 S C 2.054 176.745 174.600 0.151 0.000 1.020 136 S CA 0.657 58.952 58.200 0.157 0.000 0.965 136 S CB -0.804 62.464 63.200 0.114 0.000 0.798 136 S HN 0.399 nan 8.310 nan 0.000 0.488 137 L N 0.494 121.819 121.223 0.171 0.000 2.072 137 L HA 0.085 4.425 4.340 0.000 0.000 0.205 137 L C 2.589 179.585 176.870 0.211 0.000 1.079 137 L CA 0.963 55.941 54.840 0.231 0.000 0.752 137 L CB -0.539 41.635 42.059 0.192 0.000 0.906 137 L HN 0.296 nan 8.230 nan 0.000 0.436 138 L N -0.536 120.701 121.223 0.023 0.000 2.093 138 L HA -0.201 4.139 4.340 0.000 0.000 0.208 138 L C 2.142 178.879 176.870 -0.222 0.000 1.085 138 L CA 0.912 55.566 54.840 -0.311 0.000 0.755 138 L CB -0.583 40.905 42.059 -0.952 0.000 0.904 138 L HN 0.252 nan 8.230 nan 0.000 0.435 139 D N -1.242 119.155 120.400 -0.005 0.000 2.178 139 D HA -0.206 4.434 4.640 0.000 0.000 0.201 139 D C 1.917 178.304 176.300 0.144 0.000 0.980 139 D CA 1.244 55.325 54.000 0.134 0.000 0.842 139 D CB 0.020 40.904 40.800 0.140 0.000 0.948 139 D HN 0.396 nan 8.370 nan 0.000 0.472 140 H N -0.141 118.927 119.070 -0.003 0.000 2.287 140 H HA 0.013 4.569 4.556 0.000 0.000 0.309 140 H C 1.308 176.534 175.328 -0.170 0.000 1.059 140 H CA 1.651 57.628 56.048 -0.119 0.000 1.357 140 H CB -0.194 29.429 29.762 -0.231 0.000 1.409 140 H HN 0.149 nan 8.280 nan 0.000 0.515 141 H N -1.696 117.366 119.070 -0.012 0.000 2.547 141 H HA 0.066 4.622 4.556 0.000 0.000 0.266 141 H C -0.363 174.940 175.328 -0.041 0.000 0.988 141 H CA 0.157 56.153 56.048 -0.087 0.000 1.147 141 H CB -0.248 29.506 29.762 -0.013 0.000 1.365 141 H HN 0.296 nan 8.280 nan 0.000 0.589 142 Y N 2.254 122.548 120.300 -0.010 0.000 2.359 142 Y HA 0.271 4.821 4.550 0.000 0.000 0.330 142 Y C -0.249 175.667 175.900 0.025 0.000 1.143 142 Y CA -0.681 57.422 58.100 0.004 0.000 1.318 142 Y CB 0.414 38.885 38.460 0.017 0.000 1.234 142 Y HN -0.028 nan 8.280 nan 0.000 0.522 143 R N 6.569 126.476 120.500 -0.988 0.000 2.564 143 R HA 0.242 4.582 4.340 0.000 0.000 0.284 143 R C -2.353 173.412 176.300 -0.890 0.000 1.031 143 R CA -2.303 53.388 56.100 -0.682 0.000 0.904 143 R CB 1.352 31.463 30.300 -0.315 0.000 1.199 143 R HN 0.429 nan 8.270 nan 0.000 0.443 144 P HA -0.141 nan 4.420 nan 0.000 0.221 144 P C 0.385 177.617 177.300 -0.114 0.000 1.145 144 P CA 1.224 64.227 63.100 -0.162 0.000 0.795 144 P CB 0.306 32.004 31.700 -0.003 0.000 0.775 145 D N -2.582 117.736 120.400 -0.138 0.000 2.342 145 D HA 0.018 4.658 4.640 0.000 0.000 0.221 145 D C 0.556 176.810 176.300 -0.077 0.000 1.101 145 D CA -0.078 53.876 54.000 -0.077 0.000 0.837 145 D CB -0.937 39.828 40.800 -0.058 0.000 0.938 145 D HN 0.124 nan 8.370 nan 0.000 0.508 146 M N 1.141 120.667 119.600 -0.124 0.000 2.252 146 M HA 0.065 4.545 4.480 0.000 0.000 0.329 146 M C 0.886 177.173 176.300 -0.021 0.000 1.101 146 M CA 0.422 55.672 55.300 -0.083 0.000 1.117 146 M CB 0.550 33.086 32.600 -0.107 0.000 1.563 146 M HN 0.061 nan 8.290 nan 0.000 0.445 147 T N -1.477 113.072 114.554 -0.008 0.000 2.847 147 T HA 0.217 4.567 4.350 0.000 0.000 0.279 147 T C 1.010 175.728 174.700 0.029 0.000 0.984 147 T CA -0.786 61.321 62.100 0.012 0.000 0.988 147 T CB 1.062 69.934 68.868 0.007 0.000 1.040 147 T HN 0.669 nan 8.240 nan 0.000 0.528 148 T N 0.385 114.960 114.554 0.036 0.000 2.759 148 T HA -0.101 4.249 4.350 0.000 0.000 0.269 148 T C 1.792 176.523 174.700 0.051 0.000 1.042 148 T CA 1.793 63.923 62.100 0.049 0.000 1.140 148 T CB -0.449 68.444 68.868 0.043 0.000 0.864 148 T HN 0.832 nan 8.240 nan 0.000 0.455 149 E N 1.350 121.572 120.200 0.037 0.000 2.110 149 E HA -0.129 4.221 4.350 0.000 0.000 0.193 149 E C 2.078 178.698 176.600 0.034 0.000 0.988 149 E CA 1.348 57.769 56.400 0.035 0.000 0.804 149 E CB -0.123 29.588 29.700 0.019 0.000 0.745 149 E HN 0.586 nan 8.360 nan 0.000 0.458 150 E N -0.784 119.431 120.200 0.024 0.000 2.106 150 E HA -0.081 4.269 4.350 0.000 0.000 0.192 150 E C 2.097 178.719 176.600 0.037 0.000 0.984 150 E CA 0.804 57.213 56.400 0.016 0.000 0.806 150 E CB -0.277 29.420 29.700 -0.004 0.000 0.750 150 E HN 0.420 nan 8.360 nan 0.000 0.458 151 G N 1.598 110.432 108.800 0.058 0.000 2.418 151 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 151 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 151 G C 1.603 176.566 174.900 0.106 0.000 1.158 151 G CA 0.440 45.593 45.100 0.090 0.000 0.771 151 G HN 0.081 nan 8.290 nan 0.000 0.545 152 L N 0.413 121.706 121.223 0.117 0.000 2.131 152 L HA -0.048 4.292 4.340 0.000 0.000 0.210 152 L C 2.354 179.334 176.870 0.184 0.000 1.092 152 L CA 0.993 55.949 54.840 0.194 0.000 0.759 152 L CB -0.288 41.889 42.059 0.196 0.000 0.903 152 L HN 0.101 nan 8.230 nan 0.000 0.435 153 D N -0.210 120.240 120.400 0.083 0.000 2.149 153 D HA -0.132 4.508 4.640 0.000 0.000 0.201 153 D C 2.045 178.357 176.300 0.021 0.000 0.972 153 D CA 0.818 54.834 54.000 0.027 0.000 0.835 153 D CB 0.027 40.821 40.800 -0.009 0.000 0.966 153 D HN 0.121 nan 8.370 nan 0.000 0.476 154 L N 0.667 121.908 121.223 0.031 0.000 2.056 154 L HA -0.031 4.309 4.340 0.000 0.000 0.207 154 L C 2.084 178.990 176.870 0.060 0.000 1.078 154 L CA 1.290 56.136 54.840 0.009 0.000 0.749 154 L CB -0.682 41.399 42.059 0.036 0.000 0.901 154 L HN -0.002 nan 8.230 nan 0.000 0.433 155 L N -0.444 120.852 121.223 0.120 0.000 2.017 155 L HA -0.252 4.088 4.340 0.000 0.000 0.208 155 L C 2.658 179.680 176.870 0.252 0.000 1.073 155 L CA 1.676 56.610 54.840 0.156 0.000 0.745 155 L CB -0.575 41.571 42.059 0.144 0.000 0.894 155 L HN 0.337 nan 8.230 nan 0.000 0.432 156 K N 0.227 120.834 120.400 0.344 0.000 2.074 156 K HA -0.267 4.053 4.320 0.000 0.000 0.209 156 K C 2.160 178.836 176.600 0.127 0.000 1.048 156 K CA 1.638 58.088 56.287 0.271 0.000 0.926 156 K CB -0.137 32.344 32.500 -0.031 0.000 0.713 156 K HN 0.088 nan 8.250 nan 0.000 0.444 157 L N 1.074 122.336 121.223 0.065 0.000 2.046 157 L HA -0.189 4.152 4.340 0.000 0.000 0.208 157 L C 2.200 179.109 176.870 0.065 0.000 1.077 157 L CA 1.641 56.496 54.840 0.025 0.000 0.747 157 L CB -0.667 41.363 42.059 -0.049 0.000 0.896 157 L HN 0.298 nan 8.230 nan 0.000 0.432 158 C N -1.775 117.577 119.300 0.086 0.000 2.432 158 C HA -0.138 4.322 4.460 0.000 0.000 0.277 158 C C 2.731 177.788 174.990 0.112 0.000 1.249 158 C CA 0.964 60.039 59.018 0.096 0.000 1.725 158 C CB -0.833 26.960 27.740 0.087 0.000 2.028 158 C HN 0.474 nan 8.230 nan 0.000 0.477 159 V N 0.595 120.601 119.914 0.153 0.000 2.407 159 V HA -0.274 3.846 4.120 0.000 0.000 0.248 159 V C 2.444 178.658 176.094 0.200 0.000 1.055 159 V CA 1.899 64.329 62.300 0.216 0.000 1.049 159 V CB -0.818 31.200 31.823 0.325 0.000 0.662 159 V HN 0.641 nan 8.190 nan 0.000 0.455 160 Q N -0.373 119.507 119.800 0.132 0.000 2.119 160 Q HA -0.259 4.081 4.340 0.000 0.000 0.201 160 Q C 2.314 178.349 176.000 0.058 0.000 0.972 160 Q CA 1.728 57.578 55.803 0.077 0.000 0.847 160 Q CB -0.178 28.585 28.738 0.042 0.000 0.903 160 Q HN 0.643 nan 8.270 nan 0.000 0.433 161 E N 1.242 121.481 120.200 0.065 0.000 2.072 161 E HA -0.142 4.208 4.350 0.000 0.000 0.191 161 E C 1.766 178.366 176.600 0.000 0.000 0.985 161 E CA 0.989 57.420 56.400 0.051 0.000 0.801 161 E CB -0.222 29.531 29.700 0.088 0.000 0.750 161 E HN 0.300 nan 8.360 nan 0.000 0.452 162 L N 0.333 121.569 121.223 0.021 0.000 2.046 162 L HA -0.130 4.210 4.340 0.000 0.000 0.208 162 L C 2.354 179.249 176.870 0.041 0.000 1.077 162 L CA 1.618 56.431 54.840 -0.045 0.000 0.747 162 L CB -0.395 41.716 42.059 0.086 0.000 0.896 162 L HN 0.192 nan 8.230 nan 0.000 0.432 163 E N -0.303 119.956 120.200 0.099 0.000 2.347 163 E HA -0.214 4.136 4.350 0.000 0.000 0.196 163 E C 1.976 178.540 176.600 -0.061 0.000 1.008 163 E CA 0.637 57.022 56.400 -0.026 0.000 0.852 163 E CB 0.153 29.820 29.700 -0.055 0.000 0.783 163 E HN 0.363 nan 8.360 nan 0.000 0.505 164 K N 0.442 120.816 120.400 -0.045 0.000 2.141 164 K HA 0.017 4.337 4.320 0.000 0.000 0.202 164 K C 1.930 178.495 176.600 -0.059 0.000 1.045 164 K CA 0.351 56.613 56.287 -0.043 0.000 0.971 164 K CB 0.402 32.893 32.500 -0.015 0.000 0.795 164 K HN -0.120 nan 8.250 nan 0.000 0.459 165 R N 0.063 120.505 120.500 -0.096 0.000 2.223 165 R HA 0.192 4.532 4.340 0.000 0.000 0.198 165 R C 0.776 176.963 176.300 -0.188 0.000 0.984 165 R CA 0.174 56.218 56.100 -0.094 0.000 1.018 165 R CB -0.052 30.254 30.300 0.009 0.000 0.945 165 R HN 0.282 nan 8.270 nan 0.000 0.479 166 M N 1.851 121.234 119.600 -0.361 0.000 2.200 166 M HA 0.112 4.592 4.480 0.000 0.000 0.355 166 M C -1.332 174.914 176.300 -0.090 0.000 1.283 166 M CA -1.586 53.532 55.300 -0.302 0.000 1.124 166 M CB 1.275 33.683 32.600 -0.320 0.000 1.625 166 M HN -0.206 nan 8.290 nan 0.000 0.463 167 P HA -0.046 nan 4.420 nan 0.000 0.218 167 P C -0.123 177.174 177.300 -0.006 0.000 1.149 167 P CA 1.149 64.238 63.100 -0.019 0.000 0.817 167 P CB 0.219 31.911 31.700 -0.014 0.000 0.785 168 M N -0.150 119.467 119.600 0.029 0.000 2.314 168 M HA 0.144 4.624 4.480 0.000 0.000 0.342 168 M C -0.015 176.304 176.300 0.031 0.000 1.171 168 M CA -0.356 54.974 55.300 0.049 0.000 1.098 168 M CB 0.595 33.256 32.600 0.101 0.000 1.559 168 M HN -0.193 nan 8.290 nan 0.000 0.459 169 D N 2.912 123.299 120.400 -0.022 0.000 2.411 169 D HA 0.178 4.818 4.640 0.000 0.000 0.225 169 D C 0.185 176.439 176.300 -0.076 0.000 1.156 169 D CA -0.353 53.564 54.000 -0.139 0.000 0.874 169 D CB 0.208 40.939 40.800 -0.116 0.000 1.034 169 D HN 0.428 nan 8.370 nan 0.000 0.502 170 F N 1.732 121.678 119.950 -0.005 0.000 2.797 170 F HA 0.307 4.834 4.527 0.000 0.000 0.302 170 F C 0.896 176.699 175.800 0.005 0.000 1.130 170 F CA -0.739 57.263 58.000 0.004 0.000 1.387 170 F CB -0.126 38.878 39.000 0.005 0.000 1.107 170 F HN 0.026 nan 8.300 nan 0.000 0.577 171 K N 1.153 121.439 120.400 -0.190 0.000 3.125 171 K HA -0.128 4.192 4.320 0.000 0.000 0.268 171 K C 0.760 177.369 176.600 0.016 0.000 1.078 171 K CA 0.718 56.953 56.287 -0.087 0.000 0.775 171 K CB -2.139 30.366 32.500 0.008 0.000 1.253 171 K HN 1.113 nan 8.250 nan 0.000 0.486 172 G N -1.766 107.015 108.800 -0.031 0.000 2.804 172 G HA2 -0.176 3.784 3.960 0.000 0.000 0.230 172 G HA3 -0.176 3.784 3.960 0.000 0.000 0.230 172 G C -0.158 174.957 174.900 0.358 0.000 1.386 172 G CA 0.049 45.280 45.100 0.219 0.000 0.875 172 G HN 1.195 nan 8.290 nan 0.000 0.557 173 V N -2.571 117.479 119.914 0.227 0.000 3.040 173 V HA 0.853 4.973 4.120 0.000 0.000 0.312 173 V C 0.364 176.438 176.094 -0.034 0.000 1.115 173 V CA -1.370 60.966 62.300 0.061 0.000 0.998 173 V CB 2.057 33.846 31.823 -0.056 0.000 1.042 173 V HN 1.034 nan 8.190 nan 0.000 0.433 174 I N 2.350 122.876 120.570 -0.073 0.000 2.359 174 I HA 0.582 4.752 4.170 0.000 0.000 0.294 174 I C -0.649 175.372 176.117 -0.160 0.000 0.987 174 I CA -0.817 60.434 61.300 -0.080 0.000 1.225 174 I CB 1.963 39.936 38.000 -0.046 0.000 1.366 174 I HN 0.488 nan 8.210 nan 0.000 0.466 175 V N 6.719 126.523 119.914 -0.183 0.000 2.555 175 V HA 0.484 4.604 4.120 0.000 0.000 0.302 175 V C -0.256 175.782 176.094 -0.093 0.000 1.038 175 V CA -0.809 61.364 62.300 -0.212 0.000 0.887 175 V CB 1.864 33.463 31.823 -0.373 0.000 0.991 175 V HN 0.648 nan 8.190 nan 0.000 0.434 176 K N 4.439 124.797 120.400 -0.069 0.000 2.468 176 K HA 0.649 4.969 4.320 0.000 0.000 0.252 176 K C -1.593 175.003 176.600 -0.007 0.000 0.932 176 K CA -0.809 55.462 56.287 -0.027 0.000 0.794 176 K CB 2.646 35.132 32.500 -0.023 0.000 1.241 176 K HN 0.375 nan 8.250 nan 0.000 0.428 177 I N 2.569 123.143 120.570 0.007 0.000 2.412 177 I HA 0.356 4.526 4.170 0.000 0.000 0.296 177 I C -0.193 175.940 176.117 0.027 0.000 0.987 177 I CA -1.000 60.314 61.300 0.023 0.000 1.180 177 I CB 1.519 39.533 38.000 0.024 0.000 1.340 177 I HN 0.269 nan 8.210 nan 0.000 0.455 178 V N 5.594 125.540 119.914 0.054 0.000 2.407 178 V HA 0.452 4.572 4.120 0.000 0.000 0.291 178 V C -0.576 175.583 176.094 0.108 0.000 1.018 178 V CA -0.479 61.868 62.300 0.079 0.000 0.842 178 V CB 1.635 33.525 31.823 0.111 0.000 0.996 178 V HN 0.942 nan 8.190 nan 0.000 0.426 179 D N 2.779 123.194 120.400 0.025 0.000 2.812 179 D HA 0.297 4.937 4.640 0.000 0.000 0.318 179 D C 0.932 176.925 176.300 -0.512 0.000 1.234 179 D CA -0.601 53.279 54.000 -0.200 0.000 0.989 179 D CB 0.875 41.564 40.800 -0.184 0.000 1.442 179 D HN 0.343 nan 8.370 nan 0.000 0.537 180 K N -0.775 118.892 120.400 -1.221 0.000 2.293 180 K HA -0.132 4.188 4.320 0.000 0.000 0.204 180 K C -0.348 176.141 176.600 -0.186 0.000 1.045 180 K CA 1.061 56.815 56.287 -0.889 0.000 0.933 180 K CB -0.460 31.637 32.500 -0.671 0.000 0.736 180 K HN 0.373 nan 8.250 nan 0.000 0.463 184 I N 1.336 121.854 120.570 -0.087 0.000 2.406 184 I HA 0.586 4.756 4.170 0.000 0.000 0.290 184 I C 0.091 176.190 176.117 -0.031 0.000 0.999 184 I CA -0.764 60.512 61.300 -0.039 0.000 1.124 184 I CB 2.085 40.066 38.000 -0.032 0.000 1.289 184 I HN 0.701 nan 8.210 nan 0.000 0.441 185 R N 4.680 125.170 120.500 -0.016 0.000 2.771 185 R HA 0.606 4.946 4.340 0.000 0.000 0.274 185 R C -1.289 175.010 176.300 -0.002 0.000 0.987 185 R CA -0.983 55.111 56.100 -0.010 0.000 0.908 185 R CB 1.925 32.220 30.300 -0.009 0.000 1.213 185 R HN 0.557 nan 8.270 nan 0.000 0.468 186 Q N 1.824 121.625 119.800 0.002 0.000 2.293 186 Q HA 0.291 4.631 4.340 0.000 0.000 0.261 186 Q C -0.981 175.031 176.000 0.021 0.000 0.960 186 Q CA -0.902 54.904 55.803 0.005 0.000 0.882 186 Q CB 2.055 30.794 28.738 0.003 0.000 1.275 186 Q HN 0.580 nan 8.270 nan 0.000 0.445 187 V N 5.525 125.457 119.914 0.031 0.000 2.242 187 V HA -0.045 4.075 4.120 0.000 0.000 0.242 187 V C 0.665 176.809 176.094 0.084 0.000 1.240 187 V CA 0.159 62.501 62.300 0.070 0.000 1.211 187 V CB -0.285 31.608 31.823 0.117 0.000 1.338 187 V HN 0.871 nan 8.190 nan 0.000 0.499 188 D N 2.536 122.973 120.400 0.062 0.000 2.384 188 D HA -0.154 4.486 4.640 0.000 0.000 0.222 188 D C 0.499 176.846 176.300 0.079 0.000 0.976 188 D CA 0.623 54.659 54.000 0.060 0.000 0.915 188 D CB -0.009 40.815 40.800 0.039 0.000 0.896 188 D HN 0.680 nan 8.370 nan 0.000 0.523 189 D N -0.824 119.635 120.400 0.099 0.000 2.434 189 D HA 0.109 4.749 4.640 0.000 0.000 0.275 189 D C -0.672 175.712 176.300 0.141 0.000 1.172 189 D CA -0.817 53.238 54.000 0.091 0.000 0.916 189 D CB -0.187 40.640 40.800 0.045 0.000 1.041 189 D HN 0.120 nan 8.370 nan 0.000 0.501 190 F N 0.720 120.677 119.950 0.013 0.000 2.871 190 F HA 0.105 4.632 4.527 0.000 0.000 0.344 190 F C 1.574 177.385 175.800 0.017 0.000 1.078 190 F CA -0.018 57.992 58.000 0.017 0.000 1.149 190 F CB 0.785 39.799 39.000 0.024 0.000 1.087 190 F HN -0.056 nan 8.300 nan 0.000 0.557 191 Q N 1.201 121.081 119.800 0.133 0.000 2.437 191 Q HA 0.234 4.574 4.340 0.000 0.000 0.210 191 Q C 0.373 176.364 176.000 -0.014 0.000 0.972 191 Q CA 1.023 56.871 55.803 0.075 0.000 0.903 191 Q CB 0.113 28.885 28.738 0.057 0.000 0.967 191 Q HN 0.270 nan 8.270 nan 0.000 0.486 192 A N -0.202 122.572 122.820 -0.077 0.000 2.778 192 A HA 0.138 4.458 4.320 0.000 0.000 0.249 192 A C -0.757 176.739 177.584 -0.147 0.000 1.317 192 A CA -0.658 51.312 52.037 -0.112 0.000 1.170 192 A CB -0.155 18.809 19.000 -0.060 0.000 1.341 192 A HN 0.118 nan 8.150 nan 0.000 0.785 193 Q N 0.000 119.636 119.800 -0.273 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.654 55.803 -0.248 0.000 1.022 193 Q CB 0.000 28.516 28.738 -0.370 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481