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 3bdm_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 0.000 176.341 176.300 0.069 0.000 1.140 -1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 -1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 I N 1.607 122.080 120.570 -0.161 0.000 2.307 2 I HA 0.333 4.503 4.170 0.000 0.000 0.289 2 I C -0.341 175.671 176.117 -0.174 0.000 1.021 2 I CA -0.328 60.822 61.300 -0.249 0.000 1.224 2 I CB 0.495 38.146 38.000 -0.582 0.000 1.376 2 I HN 0.235 nan 8.210 nan 0.000 0.470 3 I N 8.137 128.645 120.570 -0.104 0.000 2.466 3 I HA 0.421 4.591 4.170 0.000 0.000 0.279 3 I C -0.160 175.919 176.117 -0.064 0.000 1.033 3 I CA -0.394 60.866 61.300 -0.066 0.000 1.123 3 I CB 1.467 39.481 38.000 0.023 0.000 1.237 3 I HN 0.319 nan 8.210 nan 0.000 0.460 4 L N 4.617 125.793 121.223 -0.077 0.000 2.333 4 L HA 0.939 5.279 4.340 0.000 0.000 0.269 4 L C 0.297 177.152 176.870 -0.024 0.000 1.010 4 L CA -0.691 54.120 54.840 -0.048 0.000 0.818 4 L CB 2.569 44.598 42.059 -0.051 0.000 1.306 4 L HN 0.629 nan 8.230 nan 0.000 0.430 5 G N 1.969 110.780 108.800 0.017 0.000 2.739 5 G HA2 0.639 4.599 3.960 0.000 0.000 0.292 5 G HA3 0.639 4.599 3.960 0.000 0.000 0.292 5 G C -2.043 172.899 174.900 0.071 0.000 1.444 5 G CA -0.282 44.834 45.100 0.025 0.000 1.144 5 G HN 0.497 nan 8.290 nan 0.000 0.550 6 I N 1.402 122.017 120.570 0.075 0.000 2.569 6 I HA 0.673 4.843 4.170 0.000 0.000 0.290 6 I C -0.318 175.870 176.117 0.119 0.000 1.088 6 I CA -1.174 60.199 61.300 0.122 0.000 1.047 6 I CB 1.798 39.887 38.000 0.149 0.000 1.237 6 I HN 0.481 nan 8.210 nan 0.000 0.421 7 R N 7.838 128.415 120.500 0.129 0.000 2.215 7 R HA 0.615 4.955 4.340 0.000 0.000 0.336 7 R C -0.751 175.707 176.300 0.263 0.000 0.996 7 R CA -0.557 55.625 56.100 0.136 0.000 0.847 7 R CB 1.041 31.372 30.300 0.052 0.000 1.127 7 R HN 0.627 nan 8.270 nan 0.000 0.465 8 V N 1.597 121.633 119.914 0.203 0.000 4.219 8 V HA 0.360 4.480 4.120 0.000 0.000 0.275 8 V C 0.039 176.204 176.094 0.119 0.000 1.240 8 V CA -0.776 61.629 62.300 0.174 0.000 0.821 8 V CB 0.117 32.009 31.823 0.115 0.000 1.250 8 V HN 0.714 nan 8.190 nan 0.000 0.428 9 Q N 0.397 120.240 119.800 0.071 0.000 2.244 9 Q HA 0.178 4.518 4.340 0.000 0.000 0.278 9 Q C 0.732 176.791 176.000 0.098 0.000 1.093 9 Q CA 0.966 56.806 55.803 0.061 0.000 0.916 9 Q CB -0.126 28.632 28.738 0.033 0.000 1.159 9 Q HN 0.710 nan 8.270 nan 0.000 0.384 10 K N 1.315 121.668 120.400 -0.079 0.000 6.552 10 K HA -0.360 3.960 4.320 0.000 0.000 0.431 10 K C 0.225 176.760 176.600 -0.109 0.000 0.629 10 K CA 2.362 58.600 56.287 -0.082 0.000 1.394 10 K CB -1.655 30.788 32.500 -0.096 0.000 0.877 10 K HN 0.825 nan 8.250 nan 0.000 0.885 11 S N 0.138 115.948 115.700 0.183 0.000 2.718 11 S HA 0.644 5.114 4.470 0.000 0.000 0.300 11 S C -0.286 174.396 174.600 0.137 0.000 1.117 11 S CA -1.096 57.206 58.200 0.169 0.000 1.002 11 S CB 2.396 65.650 63.200 0.090 0.000 1.092 11 S HN 0.147 nan 8.310 nan 0.000 0.542 12 V N 1.186 121.171 119.914 0.118 0.000 2.604 12 V HA 0.525 4.645 4.120 0.000 0.000 0.305 12 V C -0.871 175.262 176.094 0.064 0.000 1.043 12 V CA -0.673 61.679 62.300 0.087 0.000 0.888 12 V CB 1.387 33.255 31.823 0.074 0.000 0.995 12 V HN 0.853 nan 8.190 nan 0.000 0.429 13 I N 5.420 126.023 120.570 0.054 0.000 2.404 13 I HA 0.511 4.681 4.170 0.000 0.000 0.293 13 I C -0.667 175.451 176.117 0.001 0.000 0.992 13 I CA -0.269 61.046 61.300 0.025 0.000 1.149 13 I CB 1.633 39.653 38.000 0.032 0.000 1.315 13 I HN 0.293 nan 8.210 nan 0.000 0.446 14 L N 5.911 127.116 121.223 -0.030 0.000 2.349 14 L HA 0.795 5.135 4.340 0.000 0.000 0.278 14 L C -0.256 176.551 176.870 -0.105 0.000 0.996 14 L CA -0.677 54.133 54.840 -0.050 0.000 0.825 14 L CB 1.787 43.825 42.059 -0.035 0.000 1.243 14 L HN 0.686 nan 8.230 nan 0.000 0.412 15 A N 2.431 125.176 122.820 -0.125 0.000 2.318 15 A HA 0.866 5.186 4.320 0.000 0.000 0.324 15 A C -0.501 176.986 177.584 -0.161 0.000 1.170 15 A CA -0.419 51.508 52.037 -0.184 0.000 0.810 15 A CB 1.252 20.126 19.000 -0.211 0.000 1.198 15 A HN 0.603 nan 8.150 nan 0.000 0.484 16 S N 1.150 116.750 115.700 -0.165 0.000 2.677 16 S HA 0.466 4.936 4.470 0.000 0.000 0.283 16 S C -0.117 174.404 174.600 -0.132 0.000 1.159 16 S CA -0.549 57.555 58.200 -0.160 0.000 1.001 16 S CB 1.460 64.558 63.200 -0.170 0.000 1.032 16 S HN 1.277 nan 8.310 nan 0.000 0.487 17 S N 2.498 118.106 115.700 -0.153 0.000 2.561 17 S HA 0.068 4.538 4.470 0.000 0.000 0.294 17 S C 0.576 175.189 174.600 0.022 0.000 1.294 17 S CA -0.217 57.951 58.200 -0.052 0.000 1.055 17 S CB 0.341 63.490 63.200 -0.084 0.000 0.819 17 S HN 0.747 nan 8.310 nan 0.000 0.503 18 K N 0.982 121.440 120.400 0.097 0.000 2.393 18 K HA 0.233 4.553 4.320 0.000 0.000 0.193 18 K C 0.776 177.419 176.600 0.071 0.000 1.026 18 K CA 0.372 56.697 56.287 0.065 0.000 1.064 18 K CB 0.194 32.734 32.500 0.067 0.000 0.833 18 K HN 0.752 nan 8.250 nan 0.000 0.521 19 A N 1.304 124.187 122.820 0.105 0.000 2.340 19 A HA 0.402 4.722 4.320 0.000 0.000 0.268 19 A C -0.246 177.381 177.584 0.071 0.000 1.100 19 A CA -0.271 51.819 52.037 0.089 0.000 0.803 19 A CB 0.767 19.837 19.000 0.116 0.000 1.043 19 A HN -0.005 nan 8.150 nan 0.000 0.488 20 V N 2.957 122.905 119.914 0.058 0.000 2.439 20 V HA 0.314 4.434 4.120 0.000 0.000 0.277 20 V C -0.285 175.837 176.094 0.048 0.000 1.008 20 V CA -0.375 61.956 62.300 0.053 0.000 0.846 20 V CB 1.318 33.171 31.823 0.050 0.000 1.031 20 V HN 0.981 nan 8.190 nan 0.000 0.441 21 T N 4.646 119.229 114.554 0.050 0.000 2.867 21 T HA 0.616 4.966 4.350 0.000 0.000 0.282 21 T C -0.155 174.568 174.700 0.038 0.000 1.000 21 T CA -0.791 61.334 62.100 0.042 0.000 1.042 21 T CB 1.622 70.517 68.868 0.046 0.000 0.973 21 T HN 0.315 nan 8.240 nan 0.000 0.465 22 R N 1.976 122.495 120.500 0.031 0.000 2.487 22 R HA 0.531 4.871 4.340 0.000 0.000 0.288 22 R C 0.970 177.284 176.300 0.023 0.000 1.394 22 R CA 0.017 56.133 56.100 0.028 0.000 1.155 22 R CB 0.618 30.933 30.300 0.026 0.000 1.156 22 R HN 1.084 nan 8.270 nan 0.000 0.553 23 G N 2.534 111.348 108.800 0.024 0.000 2.687 23 G HA2 -0.394 3.566 3.960 0.000 0.000 0.303 23 G HA3 -0.394 3.566 3.960 0.000 0.000 0.303 23 G C 0.743 175.654 174.900 0.020 0.000 1.209 23 G CA 0.463 45.575 45.100 0.020 0.000 0.968 23 G HN 0.517 nan 8.290 nan 0.000 0.549 24 I N 1.763 122.343 120.570 0.016 0.000 3.427 24 I HA 0.418 4.588 4.170 0.000 0.000 0.288 24 I C 0.658 176.784 176.117 0.014 0.000 1.249 24 I CA 1.259 62.568 61.300 0.014 0.000 1.421 24 I CB 0.213 38.219 38.000 0.011 0.000 1.086 24 I HN 0.322 nan 8.210 nan 0.000 0.448 25 S N 0.092 115.801 115.700 0.016 0.000 2.482 25 S HA 0.462 4.932 4.470 0.000 0.000 0.303 25 S C -0.452 174.160 174.600 0.020 0.000 1.091 25 S CA -0.610 57.599 58.200 0.016 0.000 1.057 25 S CB 2.192 65.400 63.200 0.014 0.000 1.031 25 S HN -0.121 nan 8.310 nan 0.000 0.485 26 V N 4.680 124.605 119.914 0.019 0.000 2.356 26 V HA 0.127 4.247 4.120 0.000 0.000 0.258 26 V C 1.096 177.204 176.094 0.023 0.000 1.065 26 V CA -0.003 62.312 62.300 0.024 0.000 0.935 26 V CB -0.292 31.543 31.823 0.021 0.000 1.061 26 V HN 0.851 nan 8.190 nan 0.000 0.484 27 L N 3.038 124.277 121.223 0.026 0.000 2.217 27 L HA 0.108 4.448 4.340 0.000 0.000 0.211 27 L C 1.135 178.021 176.870 0.026 0.000 1.107 27 L CA 1.243 56.098 54.840 0.025 0.000 0.783 27 L CB -0.116 41.959 42.059 0.027 0.000 0.919 27 L HN 0.526 nan 8.230 nan 0.000 0.442 28 K N -0.285 120.133 120.400 0.031 0.000 2.546 28 K HA 0.136 4.456 4.320 0.000 0.000 0.264 28 K C -1.188 175.433 176.600 0.035 0.000 0.937 28 K CA -0.366 55.940 56.287 0.031 0.000 0.833 28 K CB 1.746 34.266 32.500 0.034 0.000 1.378 28 K HN -0.107 nan 8.250 nan 0.000 0.432 29 D N 0.108 120.527 120.400 0.032 0.000 2.503 29 D HA 0.015 4.655 4.640 0.000 0.000 0.218 29 D C -0.063 176.260 176.300 0.038 0.000 1.183 29 D CA -0.113 53.908 54.000 0.036 0.000 0.827 29 D CB 0.567 41.383 40.800 0.026 0.000 1.034 29 D HN 0.273 nan 8.370 nan 0.000 0.510 30 S N -0.601 115.119 115.700 0.033 0.000 2.617 30 S HA 0.274 4.744 4.470 0.000 0.000 0.237 30 S C -0.701 173.914 174.600 0.026 0.000 1.142 30 S CA -0.890 57.327 58.200 0.029 0.000 1.167 30 S CB -0.041 63.174 63.200 0.026 0.000 1.068 30 S HN 0.011 nan 8.310 nan 0.000 0.470 31 D N 1.611 122.027 120.400 0.026 0.000 2.210 31 D HA 0.344 4.984 4.640 0.000 0.000 0.249 31 D C -0.996 175.301 176.300 -0.004 0.000 1.078 31 D CA -0.000 54.013 54.000 0.021 0.000 0.875 31 D CB 1.161 41.980 40.800 0.031 0.000 1.175 31 D HN 0.161 nan 8.370 nan 0.000 0.440 32 D N 3.091 123.487 120.400 -0.005 0.000 2.485 32 D HA 0.127 4.767 4.640 0.000 0.000 0.221 32 D C -0.494 175.748 176.300 -0.097 0.000 1.112 32 D CA -0.425 53.550 54.000 -0.041 0.000 0.911 32 D CB 0.519 41.312 40.800 -0.012 0.000 1.019 32 D HN 0.305 nan 8.370 nan 0.000 0.516 33 K N 1.945 122.203 120.400 -0.236 0.000 3.233 33 K HA 0.137 4.457 4.320 0.000 0.000 0.283 33 K C 0.144 176.176 176.600 -0.948 0.000 1.209 33 K CA 0.067 55.977 56.287 -0.629 0.000 1.197 33 K CB 0.363 32.542 32.500 -0.534 0.000 1.431 33 K HN 0.140 nan 8.250 nan 0.000 0.326 34 T N -0.192 114.101 114.554 -0.435 0.000 2.868 34 T HA 0.466 4.816 4.350 0.000 0.000 0.306 34 T C -1.663 173.138 174.700 0.169 0.000 1.224 34 T CA -0.913 61.092 62.100 -0.158 0.000 1.012 34 T CB 1.113 69.916 68.868 -0.109 0.000 1.221 34 T HN 0.071 nan 8.240 nan 0.000 0.499 35 R N 2.228 122.856 120.500 0.213 0.000 2.604 35 R HA 0.328 4.668 4.340 0.000 0.000 0.281 35 R C -1.032 175.320 176.300 0.086 0.000 1.020 35 R CA -0.749 55.449 56.100 0.163 0.000 0.899 35 R CB 1.882 32.289 30.300 0.178 0.000 1.205 35 R HN 0.770 nan 8.270 nan 0.000 0.450 36 Q N 3.360 123.187 119.800 0.045 0.000 2.279 36 Q HA 0.272 4.612 4.340 0.000 0.000 0.256 36 Q C 0.117 176.120 176.000 0.006 0.000 0.937 36 Q CA -0.160 55.654 55.803 0.019 0.000 0.933 36 Q CB 0.927 29.665 28.738 -0.000 0.000 1.189 36 Q HN 0.658 nan 8.270 nan 0.000 0.417 37 L N 2.137 123.361 121.223 0.002 0.000 2.354 37 L HA 0.180 4.520 4.340 0.000 0.000 0.212 37 L C 0.569 177.421 176.870 -0.029 0.000 1.091 37 L CA 0.257 55.083 54.840 -0.022 0.000 0.828 37 L CB 0.077 42.122 42.059 -0.023 0.000 0.973 37 L HN 0.732 nan 8.230 nan 0.000 0.461 38 S N -3.041 112.650 115.700 -0.016 0.000 2.611 38 S HA 0.338 4.808 4.470 0.000 0.000 0.268 38 S C -2.416 172.168 174.600 -0.027 0.000 1.156 38 S CA -0.977 57.215 58.200 -0.013 0.000 0.817 38 S CB 1.314 64.512 63.200 -0.003 0.000 1.122 38 S HN -0.264 nan 8.310 nan 0.000 0.466 39 P HA -0.156 nan 4.420 nan 0.000 0.218 39 P C 0.232 177.288 177.300 -0.407 0.000 1.146 39 P CA 1.783 64.761 63.100 -0.203 0.000 0.820 39 P CB -0.369 31.223 31.700 -0.179 0.000 0.778 40 H N -2.394 116.684 119.070 0.014 0.000 2.567 40 H HA 0.351 4.907 4.556 -0.000 0.000 0.267 40 H C -0.358 175.005 175.328 0.057 0.000 1.148 40 H CA -0.061 56.016 56.048 0.048 0.000 1.031 40 H CB 0.345 30.158 29.762 0.085 0.000 1.691 40 H HN -0.080 nan 8.280 nan 0.000 0.588 41 T N 1.521 116.131 114.554 0.094 0.000 2.937 41 T HA 0.376 4.726 4.350 0.000 0.000 0.297 41 T C -1.269 173.463 174.700 0.053 0.000 0.991 41 T CA -0.541 61.608 62.100 0.081 0.000 0.990 41 T CB 1.577 70.481 68.868 0.060 0.000 0.991 41 T HN 0.039 nan 8.240 nan 0.000 0.440 42 L N 3.756 125.018 121.223 0.065 0.000 2.346 42 L HA 0.835 5.175 4.340 0.000 0.000 0.274 42 L C -0.954 175.963 176.870 0.079 0.000 1.007 42 L CA -0.750 54.124 54.840 0.056 0.000 0.818 42 L CB 1.823 43.905 42.059 0.039 0.000 1.284 42 L HN 0.739 nan 8.230 nan 0.000 0.424 43 M N 3.832 123.488 119.600 0.094 0.000 2.204 43 M HA 0.513 4.993 4.480 0.000 0.000 0.293 43 M C -1.064 175.331 176.300 0.157 0.000 0.994 43 M CA -0.378 55.006 55.300 0.139 0.000 0.925 43 M CB 1.727 34.425 32.600 0.163 0.000 1.577 43 M HN 0.782 nan 8.290 nan 0.000 0.439 44 S N 4.149 119.906 115.700 0.095 0.000 2.578 44 S HA 0.873 5.343 4.470 0.000 0.000 0.283 44 S C -0.751 173.889 174.600 0.067 0.000 1.195 44 S CA -0.585 57.578 58.200 -0.061 0.000 1.050 44 S CB 1.077 64.229 63.200 -0.080 0.000 1.012 44 S HN 0.609 nan 8.310 nan 0.000 0.511 45 F N -1.622 118.369 119.950 0.068 0.000 2.631 45 F HA 0.950 5.477 4.527 0.000 0.000 0.308 45 F C -0.734 175.084 175.800 0.030 0.000 1.097 45 F CA -1.308 56.731 58.000 0.065 0.000 0.952 45 F CB 1.201 40.249 39.000 0.081 0.000 1.307 45 F HN 0.922 nan 8.300 nan 0.000 0.450 46 A N 0.951 123.910 122.820 0.232 0.000 2.566 46 A HA 0.958 5.278 4.320 0.000 0.000 0.297 46 A C -0.409 177.205 177.584 0.051 0.000 1.059 46 A CA -0.079 52.030 52.037 0.121 0.000 0.691 46 A CB 1.186 20.200 19.000 0.023 0.000 1.282 46 A HN 2.378 nan 8.150 nan 0.000 0.401 47 G N 0.194 109.016 108.800 0.037 0.000 2.513 47 G HA2 0.465 4.425 3.960 0.000 0.000 0.182 47 G HA3 0.465 4.425 3.960 0.000 0.000 0.182 47 G C -0.827 174.064 174.900 -0.015 0.000 1.190 47 G CA 0.044 45.122 45.100 -0.037 0.000 0.987 47 G HN 1.122 nan 8.290 nan 0.000 0.479 48 E N 0.976 121.157 120.200 -0.031 0.000 2.413 48 E HA 0.534 4.884 4.350 0.000 0.000 0.263 48 E C 1.568 178.183 176.600 0.025 0.000 1.015 48 E CA 1.055 57.450 56.400 -0.010 0.000 0.916 48 E CB 1.105 30.796 29.700 -0.015 0.000 0.947 48 E HN 1.190 nan 8.360 nan 0.000 0.440 49 A N 3.860 126.696 122.820 0.027 0.000 1.915 49 A HA -0.231 4.089 4.320 0.000 0.000 0.220 49 A C 1.876 179.488 177.584 0.047 0.000 1.198 49 A CA 2.497 54.559 52.037 0.040 0.000 0.647 49 A CB -1.238 17.781 19.000 0.032 0.000 0.825 49 A HN 0.731 nan 8.150 nan 0.000 0.456 50 G N -1.192 107.635 108.800 0.045 0.000 2.486 50 G HA2 0.024 3.984 3.960 0.000 0.000 0.210 50 G HA3 0.024 3.984 3.960 0.000 0.000 0.210 50 G C 1.015 175.958 174.900 0.071 0.000 1.168 50 G CA 0.992 46.123 45.100 0.053 0.000 0.820 50 G HN 0.422 nan 8.290 nan 0.000 0.544 51 D N 0.585 121.048 120.400 0.105 0.000 2.157 51 D HA -0.177 4.463 4.640 0.000 0.000 0.191 51 D C 2.402 178.719 176.300 0.029 0.000 1.004 51 D CA 1.681 55.793 54.000 0.188 0.000 0.854 51 D CB -0.908 40.017 40.800 0.209 0.000 0.936 51 D HN 0.238 nan 8.370 nan 0.000 0.446 52 T N -0.092 114.457 114.554 -0.009 0.000 2.536 52 T HA -0.215 4.135 4.350 0.000 0.000 0.263 52 T C 2.029 176.498 174.700 -0.384 0.000 1.115 52 T CA 2.229 64.270 62.100 -0.098 0.000 1.180 52 T CB -0.533 68.387 68.868 0.088 0.000 0.864 52 T HN -0.025 nan 8.240 nan 0.000 0.419 53 V N 1.687 121.453 119.914 -0.245 0.000 2.307 53 V HA -0.117 4.003 4.120 0.000 0.000 0.245 53 V C 2.875 178.855 176.094 -0.191 0.000 1.045 53 V CA 1.701 63.829 62.300 -0.287 0.000 1.024 53 V CB -0.648 31.136 31.823 -0.064 0.000 0.651 53 V HN 0.492 nan 8.190 nan 0.000 0.449 54 Q N -0.903 118.862 119.800 -0.059 0.000 2.152 54 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 54 Q C 2.117 178.105 176.000 -0.020 0.000 0.985 54 Q CA 2.221 58.037 55.803 0.022 0.000 0.863 54 Q CB -0.438 28.385 28.738 0.142 0.000 0.904 54 Q HN 0.721 nan 8.270 nan 0.000 0.422 55 F N 0.734 120.454 119.950 -0.383 0.000 2.098 55 F HA -0.141 4.386 4.527 0.000 0.000 0.294 55 F C 2.284 177.928 175.800 -0.259 0.000 1.107 55 F CA 1.182 58.852 58.000 -0.551 0.000 1.234 55 F CB -0.170 38.321 39.000 -0.848 0.000 1.002 55 F HN 0.049 nan 8.300 nan 0.000 0.472 56 A N 0.473 123.074 122.820 -0.365 0.000 1.873 56 A HA -0.284 4.036 4.320 0.000 0.000 0.218 56 A C 2.063 179.487 177.584 -0.268 0.000 1.193 56 A CA 2.247 54.041 52.037 -0.404 0.000 0.629 56 A CB -1.139 17.480 19.000 -0.636 0.000 0.826 56 A HN 0.586 nan 8.150 nan 0.000 0.447 57 E N -1.843 118.250 120.200 -0.179 0.000 2.077 57 E HA -0.222 4.128 4.350 0.000 0.000 0.193 57 E C 1.907 178.470 176.600 -0.063 0.000 0.989 57 E CA 1.478 57.828 56.400 -0.083 0.000 0.800 57 E CB -0.348 29.333 29.700 -0.032 0.000 0.746 57 E HN 0.805 nan 8.360 nan 0.000 0.452 58 Y N 1.614 121.812 120.300 -0.170 0.000 2.097 58 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 58 Y C 2.023 177.836 175.900 -0.145 0.000 1.152 58 Y CA 1.351 59.376 58.100 -0.125 0.000 1.136 58 Y CB -0.207 38.187 38.460 -0.110 0.000 0.975 58 Y HN -0.043 nan 8.280 nan 0.000 0.498 59 I N 1.010 121.282 120.570 -0.497 0.000 2.286 59 I HA -0.316 3.854 4.170 0.000 0.000 0.248 59 I C 2.486 178.435 176.117 -0.279 0.000 1.115 59 I CA 1.790 62.814 61.300 -0.459 0.000 1.392 59 I CB -1.426 36.273 38.000 -0.502 0.000 1.065 59 I HN 0.488 nan 8.210 nan 0.000 0.418 60 Q N 1.020 120.690 119.800 -0.216 0.000 1.975 60 Q HA -0.219 4.121 4.340 0.000 0.000 0.205 60 Q C 2.375 178.291 176.000 -0.141 0.000 0.990 60 Q CA 2.469 58.191 55.803 -0.135 0.000 0.845 60 Q CB -0.107 28.581 28.738 -0.083 0.000 0.913 60 Q HN 0.433 nan 8.270 nan 0.000 0.420 61 A N 0.868 123.606 122.820 -0.136 0.000 1.915 61 A HA -0.325 3.995 4.320 0.000 0.000 0.220 61 A C 1.778 179.273 177.584 -0.148 0.000 1.198 61 A CA 2.260 54.231 52.037 -0.110 0.000 0.647 61 A CB -1.129 17.829 19.000 -0.071 0.000 0.825 61 A HN 0.611 nan 8.150 nan 0.000 0.456 62 N N -0.543 118.008 118.700 -0.250 0.000 2.188 62 N HA -0.032 4.708 4.740 0.000 0.000 0.184 62 N C 1.508 176.851 175.510 -0.278 0.000 1.018 62 N CA 1.507 54.394 53.050 -0.272 0.000 0.858 62 N CB -0.308 37.961 38.487 -0.363 0.000 0.989 62 N HN 0.566 nan 8.380 nan 0.000 0.426 63 I N 0.694 121.099 120.570 -0.275 0.000 2.439 63 I HA -0.220 3.950 4.170 0.000 0.000 0.251 63 I C 1.987 178.048 176.117 -0.093 0.000 1.139 63 I CA 0.893 62.054 61.300 -0.231 0.000 1.438 63 I CB -0.151 37.723 38.000 -0.210 0.000 1.085 63 I HN 0.218 nan 8.210 nan 0.000 0.427 64 Q N 0.094 119.846 119.800 -0.079 0.000 2.119 64 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 64 Q C 2.287 178.277 176.000 -0.016 0.000 0.972 64 Q CA 1.271 57.053 55.803 -0.035 0.000 0.847 64 Q CB -0.233 28.482 28.738 -0.038 0.000 0.903 64 Q HN 0.380 nan 8.270 nan 0.000 0.433 65 L N -0.053 121.150 121.223 -0.033 0.000 2.017 65 L HA -0.210 4.130 4.340 0.000 0.000 0.208 65 L C 2.205 179.073 176.870 -0.003 0.000 1.073 65 L CA 1.752 56.577 54.840 -0.025 0.000 0.745 65 L CB -0.699 41.337 42.059 -0.040 0.000 0.894 65 L HN 0.187 nan 8.230 nan 0.000 0.432 66 Y N -0.488 119.736 120.300 -0.128 0.000 2.165 66 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 66 Y C 2.574 178.441 175.900 -0.055 0.000 1.155 66 Y CA 1.947 59.982 58.100 -0.110 0.000 1.164 66 Y CB -0.190 38.168 38.460 -0.170 0.000 0.978 66 Y HN 0.267 nan 8.280 nan 0.000 0.513 67 S N 0.670 116.489 115.700 0.200 0.000 2.353 67 S HA -0.211 4.259 4.470 0.000 0.000 0.222 67 S C 1.934 176.558 174.600 0.039 0.000 1.035 67 S CA 1.561 59.843 58.200 0.136 0.000 1.025 67 S CB -0.439 62.807 63.200 0.077 0.000 0.902 67 S HN 0.422 nan 8.310 nan 0.000 0.440 68 I N 1.551 122.123 120.570 0.005 0.000 2.179 68 I HA -0.163 4.007 4.170 0.000 0.000 0.242 68 I C 2.691 178.778 176.117 -0.049 0.000 1.088 68 I CA 1.351 62.642 61.300 -0.016 0.000 1.357 68 I CB -0.900 37.089 38.000 -0.018 0.000 1.051 68 I HN 0.318 nan 8.210 nan 0.000 0.409 69 R N 0.811 121.255 120.500 -0.092 0.000 2.096 69 R HA -0.204 4.136 4.340 0.000 0.000 0.235 69 R C 1.755 177.947 176.300 -0.180 0.000 1.127 69 R CA 1.661 57.677 56.100 -0.140 0.000 0.968 69 R CB 0.059 30.248 30.300 -0.185 0.000 0.861 69 R HN 0.162 nan 8.270 nan 0.000 0.440 70 E N 0.120 120.178 120.200 -0.237 0.000 2.476 70 E HA -0.006 4.344 4.350 0.000 0.000 0.199 70 E C -0.611 175.977 176.600 -0.020 0.000 1.021 70 E CA 0.250 56.530 56.400 -0.200 0.000 0.907 70 E CB 0.319 29.788 29.700 -0.384 0.000 0.974 70 E HN 0.249 nan 8.360 nan 0.000 0.489 71 D N -0.078 120.332 120.400 0.017 0.000 2.697 71 D HA -0.282 4.358 4.640 0.000 0.000 0.235 71 D C -1.459 174.958 176.300 0.194 0.000 1.167 71 D CA 0.721 54.764 54.000 0.071 0.000 0.656 71 D CB -1.102 39.720 40.800 0.037 0.000 1.025 71 D HN 0.223 nan 8.370 nan 0.000 0.419 72 Y N -0.541 119.780 120.300 0.036 0.000 2.604 72 Y HA 0.370 4.920 4.550 0.000 0.000 0.331 72 Y C -1.299 174.678 175.900 0.128 0.000 1.158 72 Y CA -1.123 57.022 58.100 0.075 0.000 1.056 72 Y CB 1.268 39.777 38.460 0.082 0.000 1.330 72 Y HN 0.016 nan 8.280 nan 0.000 0.457 73 E N 5.582 125.584 120.200 -0.331 0.000 2.113 73 E HA 0.380 4.730 4.350 0.000 0.000 0.273 73 E C -1.101 175.318 176.600 -0.302 0.000 0.924 73 E CA -0.564 55.714 56.400 -0.204 0.000 0.764 73 E CB 0.799 30.417 29.700 -0.136 0.000 1.104 73 E HN 0.763 nan 8.360 nan 0.000 0.406 74 L N 3.621 124.745 121.223 -0.166 0.000 2.514 74 L HA -0.024 4.316 4.340 0.000 0.000 0.280 74 L C 0.688 177.460 176.870 -0.164 0.000 1.223 74 L CA 0.156 54.867 54.840 -0.214 0.000 0.864 74 L CB 0.550 42.364 42.059 -0.409 0.000 1.118 74 L HN 0.665 nan 8.230 nan 0.000 0.494 75 S N 3.043 118.672 115.700 -0.119 0.000 2.576 75 S HA 0.131 4.601 4.470 0.000 0.000 0.272 75 S C -1.833 172.735 174.600 -0.052 0.000 1.352 75 S CA -1.133 57.022 58.200 -0.075 0.000 1.021 75 S CB 0.852 64.029 63.200 -0.039 0.000 0.887 75 S HN 0.441 nan 8.310 nan 0.000 0.542 76 P HA -0.179 nan 4.420 nan 0.000 0.214 76 P C 1.934 179.231 177.300 -0.005 0.000 1.163 76 P CA 1.017 64.157 63.100 0.067 0.000 0.889 76 P CB -0.051 31.755 31.700 0.176 0.000 0.790 77 Q N -0.019 119.803 119.800 0.036 0.000 2.096 77 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 77 Q C 2.033 177.908 176.000 -0.208 0.000 0.993 77 Q CA 2.676 58.399 55.803 -0.132 0.000 0.862 77 Q CB -1.087 27.672 28.738 0.036 0.000 0.915 77 Q HN 0.140 nan 8.270 nan 0.000 0.416 78 A N -0.260 122.489 122.820 -0.118 0.000 1.877 78 A HA -0.115 4.205 4.320 0.000 0.000 0.216 78 A C 2.414 179.925 177.584 -0.120 0.000 1.186 78 A CA 1.670 53.638 52.037 -0.115 0.000 0.620 78 A CB -0.787 18.139 19.000 -0.125 0.000 0.822 78 A HN 0.267 nan 8.150 nan 0.000 0.443 79 V N 1.004 120.839 119.914 -0.132 0.000 2.392 79 V HA -0.242 3.878 4.120 0.000 0.000 0.249 79 V C 2.980 179.048 176.094 -0.043 0.000 1.059 79 V CA 2.382 64.630 62.300 -0.087 0.000 1.051 79 V CB -0.805 30.970 31.823 -0.079 0.000 0.658 79 V HN 0.834 nan 8.190 nan 0.000 0.455 80 S N -1.213 114.377 115.700 -0.183 0.000 2.453 80 S HA -0.123 4.347 4.470 0.000 0.000 0.231 80 S C 1.982 176.470 174.600 -0.185 0.000 1.005 80 S CA 1.488 59.529 58.200 -0.265 0.000 0.949 80 S CB -0.197 62.518 63.200 -0.808 0.000 0.774 80 S HN 0.467 nan 8.310 nan 0.000 0.510 81 S N 0.568 116.180 115.700 -0.147 0.000 2.414 81 S HA 0.210 4.680 4.470 0.000 0.000 0.227 81 S C 1.163 175.772 174.600 0.014 0.000 1.022 81 S CA 0.595 58.752 58.200 -0.073 0.000 0.958 81 S CB -0.477 62.687 63.200 -0.060 0.000 0.797 81 S HN 0.678 nan 8.310 nan 0.000 0.493 82 F N 1.831 121.722 119.950 -0.098 0.000 2.206 82 F HA -0.056 4.471 4.527 0.000 0.000 0.298 82 F C 1.933 177.724 175.800 -0.016 0.000 1.090 82 F CA 0.906 58.867 58.000 -0.065 0.000 1.323 82 F CB -0.114 38.820 39.000 -0.110 0.000 1.028 82 F HN -0.053 nan 8.300 nan 0.000 0.492 83 V N 1.099 121.001 119.914 -0.021 0.000 2.379 83 V HA -0.225 3.895 4.120 0.000 0.000 0.245 83 V C 2.557 178.657 176.094 0.011 0.000 1.044 83 V CA 2.039 64.323 62.300 -0.026 0.000 1.036 83 V CB -0.734 31.144 31.823 0.091 0.000 0.664 83 V HN 0.307 nan 8.190 nan 0.000 0.453 84 R N -0.142 120.350 120.500 -0.013 0.000 2.096 84 R HA -0.237 4.103 4.340 0.000 0.000 0.235 84 R C 2.386 178.661 176.300 -0.041 0.000 1.127 84 R CA 2.077 58.169 56.100 -0.014 0.000 0.968 84 R CB -0.199 30.084 30.300 -0.028 0.000 0.861 84 R HN 0.634 nan 8.270 nan 0.000 0.440 85 Q N 0.088 119.840 119.800 -0.080 0.000 2.046 85 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 85 Q C 1.687 177.630 176.000 -0.095 0.000 0.975 85 Q CA 1.439 57.188 55.803 -0.089 0.000 0.836 85 Q CB 0.122 28.799 28.738 -0.102 0.000 0.896 85 Q HN 0.274 nan 8.270 nan 0.000 0.428 86 E N 0.457 120.563 120.200 -0.157 0.000 2.085 86 E HA -0.185 4.165 4.350 0.000 0.000 0.194 86 E C 2.085 178.738 176.600 0.089 0.000 0.994 86 E CA 1.001 57.388 56.400 -0.022 0.000 0.801 86 E CB -0.166 29.548 29.700 0.023 0.000 0.743 86 E HN 0.451 nan 8.360 nan 0.000 0.453 87 L N 0.113 121.368 121.223 0.054 0.000 2.109 87 L HA -0.045 4.295 4.340 0.000 0.000 0.207 87 L C 2.453 179.287 176.870 -0.061 0.000 1.086 87 L CA 0.860 55.675 54.840 -0.042 0.000 0.760 87 L CB -0.416 41.580 42.059 -0.104 0.000 0.910 87 L HN 0.027 nan 8.230 nan 0.000 0.437 88 A N -0.291 122.496 122.820 -0.055 0.000 2.070 88 A HA -0.141 4.179 4.320 0.000 0.000 0.220 88 A C 1.331 178.883 177.584 -0.054 0.000 1.159 88 A CA 0.929 52.926 52.037 -0.067 0.000 0.656 88 A CB -0.363 18.604 19.000 -0.055 0.000 0.800 88 A HN 0.239 nan 8.150 nan 0.000 0.453 89 K N 0.318 120.698 120.400 -0.034 0.000 2.121 89 K HA 0.253 4.573 4.320 0.000 0.000 0.235 89 K C -0.045 176.534 176.600 -0.036 0.000 1.200 89 K CA -0.229 56.043 56.287 -0.026 0.000 1.115 89 K CB -0.135 32.361 32.500 -0.006 0.000 1.474 89 K HN 0.382 nan 8.250 nan 0.000 0.295 90 R N -0.465 119.991 120.500 -0.073 0.000 3.913 90 R HA -0.227 4.113 4.340 0.000 0.000 0.308 90 R C 0.497 176.764 176.300 -0.055 0.000 1.225 90 R CA 1.040 57.105 56.100 -0.059 0.000 0.869 90 R CB -1.982 28.288 30.300 -0.051 0.000 1.266 90 R HN 0.666 nan 8.270 nan 0.000 0.534 91 S N -0.974 114.686 115.700 -0.067 0.000 2.671 91 S HA 0.305 4.775 4.470 0.000 0.000 0.272 91 S C 1.195 175.750 174.600 -0.075 0.000 1.174 91 S CA -0.487 57.668 58.200 -0.074 0.000 1.004 91 S CB 1.849 64.989 63.200 -0.100 0.000 1.077 91 S HN 0.346 nan 8.310 nan 0.000 0.553 92 R N 0.393 120.845 120.500 -0.080 0.000 2.088 92 R HA 0.017 4.357 4.340 0.000 0.000 0.232 92 R C 0.863 177.114 176.300 -0.083 0.000 1.136 92 R CA 1.224 57.281 56.100 -0.072 0.000 0.926 92 R CB -0.127 30.131 30.300 -0.071 0.000 0.837 92 R HN 0.697 nan 8.270 nan 0.000 0.429 93 R N 1.230 121.659 120.500 -0.118 0.000 2.352 93 R HA 0.329 4.669 4.340 0.000 0.000 0.304 93 R C -2.511 173.676 176.300 -0.189 0.000 1.104 93 R CA -1.996 54.028 56.100 -0.127 0.000 0.991 93 R CB 1.516 31.741 30.300 -0.126 0.000 1.140 93 R HN 0.147 nan 8.270 nan 0.000 0.540 94 P HA -0.017 nan 4.420 nan 0.000 0.269 94 P C -1.128 176.109 177.300 -0.105 0.000 1.215 94 P CA -0.030 62.998 63.100 -0.121 0.000 0.780 94 P CB 0.407 32.091 31.700 -0.026 0.000 0.898 95 Y N 0.976 121.221 120.300 -0.091 0.000 2.359 95 Y HA 0.149 4.699 4.550 -0.000 0.000 0.334 95 Y C 1.016 176.861 175.900 -0.091 0.000 1.058 95 Y CA 0.440 58.455 58.100 -0.142 0.000 1.244 95 Y CB 0.441 38.710 38.460 -0.319 0.000 1.187 95 Y HN 0.273 nan 8.280 nan 0.000 0.510 96 Q N 3.548 123.401 119.800 0.089 0.000 2.655 96 Q HA 0.487 4.827 4.340 0.000 0.000 0.228 96 Q C -1.287 174.658 176.000 -0.091 0.000 1.186 96 Q CA -0.400 55.383 55.803 -0.034 0.000 1.004 96 Q CB 0.761 29.421 28.738 -0.130 0.000 1.242 96 Q HN 0.360 nan 8.270 nan 0.000 0.558 97 V N 1.561 121.415 119.914 -0.100 0.000 2.808 97 V HA 0.412 4.532 4.120 0.000 0.000 0.308 97 V C -0.573 175.439 176.094 -0.136 0.000 1.099 97 V CA -1.086 61.135 62.300 -0.132 0.000 0.920 97 V CB 2.282 33.977 31.823 -0.214 0.000 1.014 97 V HN 0.579 nan 8.190 nan 0.000 0.425 98 N N 2.257 120.860 118.700 -0.163 0.000 2.361 98 N HA 0.788 5.528 4.740 0.000 0.000 0.302 98 N C -0.793 174.632 175.510 -0.142 0.000 1.074 98 N CA -0.294 52.526 53.050 -0.383 0.000 0.850 98 N CB 2.688 40.632 38.487 -0.905 0.000 1.228 98 N HN 0.719 nan 8.380 nan 0.000 0.491 99 V N -0.710 119.238 119.914 0.057 0.000 3.007 99 V HA 0.648 4.768 4.120 0.000 0.000 0.311 99 V C -1.017 175.321 176.094 0.406 0.000 1.120 99 V CA -0.908 61.573 62.300 0.303 0.000 0.980 99 V CB 2.220 34.230 31.823 0.312 0.000 1.033 99 V HN 0.425 nan 8.190 nan 0.000 0.429 100 L N 3.729 125.121 121.223 0.283 0.000 2.333 100 L HA 0.629 4.969 4.340 0.000 0.000 0.280 100 L C -0.827 176.143 176.870 0.168 0.000 1.004 100 L CA -0.509 54.439 54.840 0.180 0.000 0.820 100 L CB 1.888 44.001 42.059 0.090 0.000 1.247 100 L HN 0.606 nan 8.230 nan 0.000 0.416 101 I N 2.561 123.243 120.570 0.188 0.000 2.389 101 I HA 0.461 4.631 4.170 0.000 0.000 0.288 101 I C 0.254 176.480 176.117 0.182 0.000 0.999 101 I CA -0.362 61.053 61.300 0.193 0.000 1.129 101 I CB 1.943 40.077 38.000 0.222 0.000 1.288 101 I HN 0.615 nan 8.210 nan 0.000 0.444 102 G N 3.929 112.806 108.800 0.128 0.000 2.609 102 G HA2 0.731 4.691 3.960 0.000 0.000 0.308 102 G HA3 0.731 4.691 3.960 0.000 0.000 0.308 102 G C -0.694 174.274 174.900 0.114 0.000 1.369 102 G CA -0.582 44.577 45.100 0.098 0.000 0.958 102 G HN 0.791 nan 8.290 nan 0.000 0.499 103 G N -0.198 108.676 108.800 0.124 0.000 2.684 103 G HA2 0.515 4.475 3.960 0.000 0.000 0.290 103 G HA3 0.515 4.475 3.960 0.000 0.000 0.290 103 G C -2.156 172.838 174.900 0.157 0.000 1.425 103 G CA -0.784 44.406 45.100 0.150 0.000 0.822 103 G HN 0.583 nan 8.290 nan 0.000 0.482 104 Y N 1.195 121.548 120.300 0.087 0.000 2.334 104 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 104 Y C 0.769 176.663 175.900 -0.009 0.000 0.960 104 Y CA -0.520 57.609 58.100 0.049 0.000 1.164 104 Y CB 1.724 40.231 38.460 0.078 0.000 1.155 104 Y HN 0.656 nan 8.280 nan 0.000 0.478 105 D N 2.209 122.370 120.400 -0.398 0.000 2.119 105 D HA -0.092 4.548 4.640 0.000 0.000 0.231 105 D C 0.011 176.146 176.300 -0.275 0.000 0.999 105 D CA 1.248 55.092 54.000 -0.260 0.000 0.915 105 D CB 0.218 40.893 40.800 -0.209 0.000 1.017 105 D HN 0.567 nan 8.370 nan 0.000 0.437 106 N N 1.019 119.619 118.700 -0.167 0.000 2.994 106 N HA 0.140 4.880 4.740 0.000 0.000 0.306 106 N C -0.811 174.527 175.510 -0.286 0.000 1.348 106 N CA 0.136 53.101 53.050 -0.142 0.000 1.109 106 N CB 0.696 39.221 38.487 0.064 0.000 1.415 106 N HN 0.237 nan 8.380 nan 0.000 0.529 107 K N 0.565 120.569 120.400 -0.659 0.000 2.532 107 K HA 0.449 4.769 4.320 0.000 0.000 0.265 107 K C -2.851 173.383 176.600 -0.610 0.000 0.948 107 K CA -1.474 54.544 56.287 -0.449 0.000 0.842 107 K CB 3.222 35.599 32.500 -0.205 0.000 1.392 107 K HN -0.028 nan 8.250 nan 0.000 0.436 108 P HA 0.284 nan 4.420 nan 0.000 0.284 108 P C -1.313 175.931 177.300 -0.094 0.000 1.258 108 P CA -0.421 62.635 63.100 -0.074 0.000 0.824 108 P CB 1.348 33.127 31.700 0.132 0.000 1.038 109 E N 0.702 120.852 120.200 -0.083 0.000 2.314 109 E HA 0.534 4.884 4.350 0.000 0.000 0.272 109 E C -1.333 175.136 176.600 -0.219 0.000 0.884 109 E CA -0.910 55.376 56.400 -0.191 0.000 0.753 109 E CB 2.124 31.717 29.700 -0.179 0.000 1.213 109 E HN 0.242 nan 8.360 nan 0.000 0.432 110 L N 2.833 123.824 121.223 -0.387 0.000 2.362 110 L HA 0.506 4.846 4.340 0.000 0.000 0.275 110 L C -1.985 174.587 176.870 -0.495 0.000 0.998 110 L CA -0.455 54.214 54.840 -0.285 0.000 0.820 110 L CB 0.852 42.815 42.059 -0.160 0.000 1.270 110 L HN 0.453 nan 8.230 nan 0.000 0.415 111 Y N 2.987 123.284 120.300 -0.004 0.000 2.425 111 Y HA 0.572 5.122 4.550 0.000 0.000 0.344 111 Y C -0.298 175.610 175.900 0.014 0.000 0.969 111 Y CA -0.494 57.606 58.100 0.000 0.000 1.052 111 Y CB 1.977 40.449 38.460 0.021 0.000 1.215 111 Y HN 0.532 nan 8.280 nan 0.000 0.451 112 Q N 3.938 123.833 119.800 0.157 0.000 2.333 112 Q HA 0.705 5.045 4.340 0.000 0.000 0.268 112 Q C -1.648 174.468 176.000 0.194 0.000 1.007 112 Q CA -0.480 55.384 55.803 0.102 0.000 0.810 112 Q CB 1.217 29.919 28.738 -0.060 0.000 1.264 112 Q HN 0.743 nan 8.270 nan 0.000 0.452 113 I N 3.534 124.288 120.570 0.307 0.000 2.499 113 I HA 0.284 4.454 4.170 0.000 0.000 0.288 113 I C -0.849 175.399 176.117 0.219 0.000 1.048 113 I CA -1.005 60.431 61.300 0.228 0.000 1.062 113 I CB 1.925 40.023 38.000 0.162 0.000 1.238 113 I HN 0.643 nan 8.210 nan 0.000 0.426 114 D N 4.292 124.778 120.400 0.143 0.000 2.326 114 D HA 0.118 4.758 4.640 0.000 0.000 0.251 114 D C 0.903 177.235 176.300 0.053 0.000 1.023 114 D CA -0.669 53.377 54.000 0.077 0.000 0.966 114 D CB 0.611 41.511 40.800 0.166 0.000 1.156 114 D HN 0.667 nan 8.370 nan 0.000 0.494 115 Y N -0.808 119.400 120.300 -0.154 0.000 2.348 115 Y HA -0.158 4.392 4.550 0.000 0.000 0.285 115 Y C 1.341 177.177 175.900 -0.107 0.000 1.173 115 Y CA 0.859 58.863 58.100 -0.160 0.000 1.263 115 Y CB -0.408 37.963 38.460 -0.147 0.000 0.974 115 Y HN 0.228 nan 8.280 nan 0.000 0.547 116 L N 0.718 121.531 121.223 -0.684 0.000 2.395 116 L HA 0.156 4.496 4.340 0.000 0.000 0.218 116 L C 1.732 178.449 176.870 -0.256 0.000 1.130 116 L CA 0.935 55.435 54.840 -0.566 0.000 0.826 116 L CB -0.600 41.179 42.059 -0.467 0.000 0.941 116 L HN 0.679 nan 8.230 nan 0.000 0.451 117 G N 0.325 109.029 108.800 -0.160 0.000 2.131 117 G HA2 -0.208 3.752 3.960 0.000 0.000 0.201 117 G HA3 -0.208 3.752 3.960 0.000 0.000 0.201 117 G C 0.147 175.018 174.900 -0.048 0.000 1.000 117 G CA -0.025 45.025 45.100 -0.083 0.000 0.680 117 G HN 0.229 nan 8.290 nan 0.000 0.514 118 T N 0.915 115.448 114.554 -0.035 0.000 2.729 118 T HA 0.503 4.853 4.350 0.000 0.000 0.296 118 T C 0.149 174.872 174.700 0.038 0.000 0.928 118 T CA 0.196 62.295 62.100 -0.002 0.000 1.045 118 T CB 1.817 70.690 68.868 0.008 0.000 0.902 118 T HN 0.441 nan 8.240 nan 0.000 0.500 119 K N 2.670 123.090 120.400 0.034 0.000 2.324 119 K HA 0.731 5.051 4.320 0.000 0.000 0.253 119 K C -1.609 175.031 176.600 0.067 0.000 0.932 119 K CA -0.764 55.561 56.287 0.063 0.000 0.799 119 K CB 1.819 34.342 32.500 0.038 0.000 1.154 119 K HN 0.410 nan 8.250 nan 0.000 0.425 120 V N 2.698 122.669 119.914 0.095 0.000 2.932 120 V HA 0.312 4.432 4.120 0.000 0.000 0.307 120 V C -1.479 174.660 176.094 0.074 0.000 1.147 120 V CA -0.698 61.636 62.300 0.057 0.000 0.951 120 V CB 2.072 33.889 31.823 -0.011 0.000 1.031 120 V HN 0.884 nan 8.190 nan 0.000 0.426 121 E N 5.060 125.272 120.200 0.020 0.000 2.197 121 E HA 0.629 4.979 4.350 0.000 0.000 0.281 121 E C -1.683 174.792 176.600 -0.207 0.000 0.995 121 E CA -0.299 56.023 56.400 -0.130 0.000 0.808 121 E CB 1.454 31.078 29.700 -0.125 0.000 1.093 121 E HN 0.624 nan 8.360 nan 0.000 0.394 122 L N 4.125 125.182 121.223 -0.278 0.000 2.415 122 L HA 0.359 4.699 4.340 0.000 0.000 0.256 122 L C -2.072 174.590 176.870 -0.347 0.000 1.010 122 L CA -2.053 52.583 54.840 -0.339 0.000 0.826 122 L CB 2.102 43.924 42.059 -0.394 0.000 1.405 122 L HN 0.292 nan 8.230 nan 0.000 0.410 123 P HA -0.064 nan 4.420 nan 0.000 0.217 123 P C -1.254 175.872 177.300 -0.290 0.000 1.151 123 P CA 1.262 64.138 63.100 -0.373 0.000 0.828 123 P CB 0.143 31.496 31.700 -0.578 0.000 0.788 124 Y N -4.162 115.927 120.300 -0.351 0.000 2.552 124 Y HA 0.788 5.338 4.550 0.000 0.000 0.337 124 Y C -0.284 175.553 175.900 -0.105 0.000 1.094 124 Y CA -1.668 56.309 58.100 -0.204 0.000 1.028 124 Y CB 0.667 39.003 38.460 -0.207 0.000 1.321 124 Y HN -0.082 nan 8.280 nan 0.000 0.456 125 G N 0.049 108.916 108.800 0.112 0.000 2.649 125 G HA2 0.899 4.859 3.960 0.000 0.000 0.290 125 G HA3 0.899 4.859 3.960 0.000 0.000 0.290 125 G C -2.029 172.962 174.900 0.152 0.000 1.426 125 G CA -0.522 44.690 45.100 0.187 0.000 0.794 125 G HN 1.478 nan 8.290 nan 0.000 0.483 126 A N -0.276 122.572 122.820 0.046 0.000 2.608 126 A HA 0.804 5.124 4.320 0.000 0.000 0.292 126 A C -1.655 175.779 177.584 -0.250 0.000 1.066 126 A CA -0.682 51.264 52.037 -0.151 0.000 0.676 126 A CB 1.446 20.317 19.000 -0.214 0.000 1.277 126 A HN 0.798 nan 8.150 nan 0.000 0.413 127 H N -0.319 118.720 119.070 -0.052 0.000 2.670 127 H HA 0.746 5.302 4.556 -0.000 0.000 0.361 127 H C 0.859 176.130 175.328 -0.094 0.000 1.169 127 H CA 0.573 56.588 56.048 -0.054 0.000 1.198 127 H CB 1.667 31.415 29.762 -0.024 0.000 1.700 127 H HN 1.981 nan 8.280 nan 0.000 0.542 128 G N 0.432 109.249 108.800 0.029 0.000 2.584 128 G HA2 -0.315 3.645 3.960 0.000 0.000 0.229 128 G HA3 -0.315 3.645 3.960 0.000 0.000 0.229 128 G C 0.074 174.924 174.900 -0.083 0.000 1.320 128 G CA 0.385 45.407 45.100 -0.131 0.000 0.891 128 G HN 0.556 nan 8.290 nan 0.000 0.573 129 Y N 1.194 121.579 120.300 0.142 0.000 2.457 129 Y HA 0.106 4.656 4.550 0.000 0.000 0.292 129 Y C 3.258 179.270 175.900 0.188 0.000 1.125 129 Y CA 1.485 59.738 58.100 0.255 0.000 1.254 129 Y CB -0.510 38.062 38.460 0.185 0.000 1.012 129 Y HN 0.444 nan 8.280 nan 0.000 0.555 130 S N 0.143 115.986 115.700 0.238 0.000 2.393 130 S HA -0.318 4.152 4.470 0.000 0.000 0.234 130 S C 2.515 177.094 174.600 -0.036 0.000 1.064 130 S CA 1.601 59.888 58.200 0.144 0.000 1.088 130 S CB -1.159 62.030 63.200 -0.018 0.000 0.939 130 S HN 0.687 nan 8.310 nan 0.000 0.448 131 G N 0.612 109.202 108.800 -0.350 0.000 2.503 131 G HA2 -0.238 3.722 3.960 0.000 0.000 0.221 131 G HA3 -0.238 3.722 3.960 0.000 0.000 0.221 131 G C 1.106 175.596 174.900 -0.683 0.000 1.131 131 G CA 0.943 45.428 45.100 -1.026 0.000 0.756 131 G HN 0.480 nan 8.290 nan 0.000 0.572 132 F N -0.064 119.692 119.950 -0.325 0.000 2.192 132 F HA -0.077 4.450 4.527 0.000 0.000 0.301 132 F C 2.198 177.821 175.800 -0.296 0.000 1.079 132 F CA 1.343 59.153 58.000 -0.316 0.000 1.303 132 F CB -0.272 38.458 39.000 -0.451 0.000 1.024 132 F HN 0.298 nan 8.300 nan 0.000 0.494 133 Y N -2.407 117.965 120.300 0.120 0.000 2.462 133 Y HA 0.085 4.635 4.550 -0.000 0.000 0.253 133 Y C 2.319 178.254 175.900 0.059 0.000 1.095 133 Y CA 0.608 58.764 58.100 0.093 0.000 1.283 133 Y CB -0.769 37.743 38.460 0.086 0.000 1.138 133 Y HN -0.009 nan 8.280 nan 0.000 0.522 134 T N -3.312 111.341 114.554 0.166 0.000 3.044 134 T HA -0.013 4.337 4.350 0.000 0.000 0.255 134 T C 1.510 176.338 174.700 0.212 0.000 1.073 134 T CA 0.341 62.519 62.100 0.129 0.000 1.125 134 T CB -0.546 68.359 68.868 0.062 0.000 0.908 134 T HN 0.023 nan 8.240 nan 0.000 0.480 135 F N 3.368 123.378 119.950 0.100 0.000 2.216 135 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 135 F C 2.960 178.816 175.800 0.094 0.000 1.085 135 F CA 0.561 58.631 58.000 0.117 0.000 1.326 135 F CB -1.042 37.993 39.000 0.058 0.000 1.027 135 F HN 0.434 nan 8.300 nan 0.000 0.497 136 S N -0.313 115.541 115.700 0.256 0.000 2.414 136 S HA -0.085 4.385 4.470 0.000 0.000 0.227 136 S C 2.151 176.804 174.600 0.087 0.000 1.022 136 S CA 0.518 58.800 58.200 0.136 0.000 0.958 136 S CB -0.827 62.428 63.200 0.091 0.000 0.797 136 S HN 0.356 nan 8.310 nan 0.000 0.493 137 L N 0.855 122.149 121.223 0.117 0.000 1.976 137 L HA -0.059 4.281 4.340 0.000 0.000 0.209 137 L C 2.655 179.572 176.870 0.079 0.000 1.071 137 L CA 1.607 56.522 54.840 0.124 0.000 0.746 137 L CB -0.624 41.542 42.059 0.179 0.000 0.890 137 L HN 0.355 nan 8.230 nan 0.000 0.432 138 L N -0.930 120.290 121.223 -0.005 0.000 2.093 138 L HA -0.214 4.126 4.340 0.000 0.000 0.208 138 L C 2.112 178.846 176.870 -0.226 0.000 1.085 138 L CA 0.858 55.525 54.840 -0.288 0.000 0.755 138 L CB -0.704 40.822 42.059 -0.888 0.000 0.904 138 L HN 0.248 nan 8.230 nan 0.000 0.435 139 D N -0.955 119.442 120.400 -0.006 0.000 2.221 139 D HA -0.205 4.435 4.640 0.000 0.000 0.204 139 D C 1.973 178.340 176.300 0.111 0.000 0.982 139 D CA 1.207 55.281 54.000 0.123 0.000 0.857 139 D CB 0.080 40.959 40.800 0.131 0.000 0.934 139 D HN 0.372 nan 8.370 nan 0.000 0.475 140 H N -0.661 118.346 119.070 -0.106 0.000 2.320 140 H HA 0.085 4.641 4.556 0.000 0.000 0.309 140 H C 0.957 176.160 175.328 -0.209 0.000 1.057 140 H CA 1.508 57.418 56.048 -0.231 0.000 1.374 140 H CB -0.152 29.329 29.762 -0.469 0.000 1.421 140 H HN 0.210 nan 8.280 nan 0.000 0.532 141 H N -1.587 117.497 119.070 0.024 0.000 2.538 141 H HA 0.096 4.652 4.556 -0.000 0.000 0.286 141 H C -0.689 174.628 175.328 -0.018 0.000 1.035 141 H CA -0.237 55.774 56.048 -0.061 0.000 1.169 141 H CB -0.051 29.696 29.762 -0.024 0.000 1.417 141 H HN 0.254 nan 8.280 nan 0.000 0.567 142 Y N 1.806 122.081 120.300 -0.041 0.000 2.323 142 Y HA 0.415 4.965 4.550 -0.000 0.000 0.331 142 Y C -0.574 175.328 175.900 0.005 0.000 1.092 142 Y CA -1.172 56.895 58.100 -0.055 0.000 1.150 142 Y CB 0.613 38.964 38.460 -0.181 0.000 1.200 142 Y HN -0.028 nan 8.280 nan 0.000 0.472 143 R N 6.399 126.358 120.500 -0.901 0.000 2.574 143 R HA 0.262 4.602 4.340 0.000 0.000 0.288 143 R C -2.414 173.318 176.300 -0.946 0.000 1.004 143 R CA -2.311 53.388 56.100 -0.669 0.000 0.895 143 R CB 1.469 31.587 30.300 -0.303 0.000 1.191 143 R HN 0.474 nan 8.270 nan 0.000 0.444 144 P HA -0.154 nan 4.420 nan 0.000 0.218 144 P C 0.450 177.678 177.300 -0.120 0.000 1.148 144 P CA 1.274 64.257 63.100 -0.196 0.000 0.822 144 P CB 0.309 32.008 31.700 -0.001 0.000 0.784 145 D N -2.520 117.800 120.400 -0.132 0.000 2.328 145 D HA 0.006 4.646 4.640 0.000 0.000 0.221 145 D C 0.619 176.873 176.300 -0.076 0.000 1.072 145 D CA -0.020 53.937 54.000 -0.072 0.000 0.850 145 D CB -0.952 39.815 40.800 -0.054 0.000 0.922 145 D HN 0.132 nan 8.370 nan 0.000 0.516 146 M N 1.029 120.553 119.600 -0.127 0.000 2.252 146 M HA 0.065 4.545 4.480 0.000 0.000 0.321 146 M C 0.950 177.233 176.300 -0.029 0.000 1.070 146 M CA 0.412 55.658 55.300 -0.091 0.000 1.143 146 M CB 0.602 33.129 32.600 -0.122 0.000 1.498 146 M HN 0.070 nan 8.290 nan 0.000 0.445 147 T N -1.750 112.796 114.554 -0.014 0.000 2.881 147 T HA 0.218 4.568 4.350 0.000 0.000 0.278 147 T C 0.985 175.699 174.700 0.025 0.000 0.982 147 T CA -0.771 61.333 62.100 0.007 0.000 0.989 147 T CB 1.071 69.940 68.868 0.003 0.000 1.058 147 T HN 0.670 nan 8.240 nan 0.000 0.529 148 T N 0.364 114.938 114.554 0.033 0.000 2.759 148 T HA -0.099 4.251 4.350 0.000 0.000 0.269 148 T C 1.769 176.498 174.700 0.048 0.000 1.042 148 T CA 1.823 63.950 62.100 0.046 0.000 1.140 148 T CB -0.426 68.465 68.868 0.039 0.000 0.864 148 T HN 0.816 nan 8.240 nan 0.000 0.455 149 E N 1.409 121.629 120.200 0.033 0.000 2.047 149 E HA -0.109 4.241 4.350 0.000 0.000 0.191 149 E C 2.137 178.755 176.600 0.030 0.000 0.987 149 E CA 1.385 57.804 56.400 0.031 0.000 0.799 149 E CB -0.171 29.538 29.700 0.015 0.000 0.752 149 E HN 0.557 nan 8.360 nan 0.000 0.449 150 E N -0.537 119.673 120.200 0.016 0.000 2.058 150 E HA -0.155 4.195 4.350 0.000 0.000 0.194 150 E C 2.095 178.713 176.600 0.030 0.000 0.997 150 E CA 0.993 57.396 56.400 0.006 0.000 0.801 150 E CB -0.388 29.302 29.700 -0.016 0.000 0.746 150 E HN 0.437 nan 8.360 nan 0.000 0.450 151 G N 1.485 110.316 108.800 0.050 0.000 2.418 151 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 151 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 151 G C 1.582 176.547 174.900 0.108 0.000 1.158 151 G CA 0.377 45.530 45.100 0.088 0.000 0.771 151 G HN 0.100 nan 8.290 nan 0.000 0.545 152 L N 0.325 121.617 121.223 0.115 0.000 2.265 152 L HA -0.065 4.275 4.340 0.000 0.000 0.215 152 L C 2.263 179.254 176.870 0.201 0.000 1.117 152 L CA 0.891 55.844 54.840 0.190 0.000 0.782 152 L CB -0.207 41.966 42.059 0.190 0.000 0.914 152 L HN 0.140 nan 8.230 nan 0.000 0.441 153 D N -0.475 119.984 120.400 0.098 0.000 2.149 153 D HA -0.129 4.511 4.640 0.000 0.000 0.206 153 D C 1.993 178.330 176.300 0.062 0.000 0.967 153 D CA 0.631 54.659 54.000 0.047 0.000 0.848 153 D CB -0.116 40.682 40.800 -0.003 0.000 0.998 153 D HN 0.053 nan 8.370 nan 0.000 0.474 154 L N 0.922 122.183 121.223 0.063 0.000 2.081 154 L HA -0.139 4.201 4.340 0.000 0.000 0.212 154 L C 2.088 179.026 176.870 0.113 0.000 1.080 154 L CA 1.337 56.220 54.840 0.071 0.000 0.754 154 L CB -0.514 41.596 42.059 0.086 0.000 0.893 154 L HN 0.083 nan 8.230 nan 0.000 0.433 155 L N -0.745 120.570 121.223 0.155 0.000 1.994 155 L HA -0.269 4.071 4.340 0.000 0.000 0.208 155 L C 2.642 179.685 176.870 0.289 0.000 1.071 155 L CA 1.829 56.785 54.840 0.193 0.000 0.745 155 L CB -0.455 41.722 42.059 0.196 0.000 0.892 155 L HN 0.353 nan 8.230 nan 0.000 0.431 156 K N -0.190 120.435 120.400 0.375 0.000 2.160 156 K HA -0.265 4.055 4.320 0.000 0.000 0.206 156 K C 2.111 178.795 176.600 0.140 0.000 1.047 156 K CA 1.386 57.831 56.287 0.262 0.000 0.930 156 K CB -0.065 32.386 32.500 -0.080 0.000 0.720 156 K HN 0.107 nan 8.250 nan 0.000 0.450 157 L N 1.026 122.310 121.223 0.102 0.000 2.017 157 L HA -0.222 4.119 4.340 0.000 0.000 0.208 157 L C 2.294 179.228 176.870 0.108 0.000 1.073 157 L CA 1.652 56.538 54.840 0.076 0.000 0.745 157 L CB -0.713 41.379 42.059 0.054 0.000 0.894 157 L HN 0.293 nan 8.230 nan 0.000 0.432 158 C N -1.989 117.386 119.300 0.126 0.000 2.436 158 C HA -0.138 4.322 4.460 0.000 0.000 0.277 158 C C 2.720 177.782 174.990 0.119 0.000 1.241 158 C CA 0.870 59.959 59.018 0.118 0.000 1.721 158 C CB -0.855 26.946 27.740 0.102 0.000 2.043 158 C HN 0.439 nan 8.230 nan 0.000 0.472 159 V N 0.827 120.837 119.914 0.160 0.000 2.568 159 V HA -0.282 3.838 4.120 0.000 0.000 0.253 159 V C 2.450 178.665 176.094 0.202 0.000 1.072 159 V CA 1.865 64.293 62.300 0.214 0.000 1.084 159 V CB -0.822 31.195 31.823 0.323 0.000 0.676 159 V HN 0.656 nan 8.190 nan 0.000 0.469 160 Q N -0.458 119.424 119.800 0.136 0.000 2.049 160 Q HA -0.229 4.111 4.340 0.000 0.000 0.198 160 Q C 2.352 178.383 176.000 0.052 0.000 0.971 160 Q CA 1.565 57.416 55.803 0.081 0.000 0.833 160 Q CB -0.184 28.585 28.738 0.052 0.000 0.896 160 Q HN 0.604 nan 8.270 nan 0.000 0.434 161 E N 1.397 121.628 120.200 0.052 0.000 2.077 161 E HA -0.155 4.195 4.350 0.000 0.000 0.193 161 E C 1.803 178.360 176.600 -0.073 0.000 0.989 161 E CA 1.070 57.478 56.400 0.014 0.000 0.800 161 E CB -0.273 29.462 29.700 0.059 0.000 0.746 161 E HN 0.287 nan 8.360 nan 0.000 0.452 162 L N 0.287 121.494 121.223 -0.027 0.000 2.083 162 L HA -0.131 4.209 4.340 0.000 0.000 0.209 162 L C 2.350 179.258 176.870 0.063 0.000 1.083 162 L CA 1.539 56.349 54.840 -0.050 0.000 0.752 162 L CB -0.342 41.780 42.059 0.105 0.000 0.899 162 L HN 0.197 nan 8.230 nan 0.000 0.433 163 E N -0.320 119.933 120.200 0.089 0.000 2.285 163 E HA -0.202 4.148 4.350 0.000 0.000 0.194 163 E C 1.985 178.539 176.600 -0.077 0.000 0.997 163 E CA 0.543 56.916 56.400 -0.044 0.000 0.845 163 E CB 0.161 29.813 29.700 -0.080 0.000 0.782 163 E HN 0.360 nan 8.360 nan 0.000 0.491 164 K N 0.744 121.105 120.400 -0.065 0.000 2.021 164 K HA -0.036 4.284 4.320 0.000 0.000 0.205 164 K C 1.946 178.492 176.600 -0.089 0.000 1.047 164 K CA 0.754 57.002 56.287 -0.066 0.000 0.943 164 K CB 0.330 32.806 32.500 -0.040 0.000 0.725 164 K HN -0.112 nan 8.250 nan 0.000 0.439 165 R N -0.141 120.261 120.500 -0.163 0.000 2.290 165 R HA 0.203 4.543 4.340 0.000 0.000 0.197 165 R C 0.613 176.780 176.300 -0.222 0.000 0.913 165 R CA 0.146 56.138 56.100 -0.180 0.000 1.040 165 R CB 0.130 30.325 30.300 -0.176 0.000 0.992 165 R HN 0.294 nan 8.270 nan 0.000 0.500 166 M N 1.618 121.052 119.600 -0.276 0.000 2.180 166 M HA 0.140 4.620 4.480 0.000 0.000 0.358 166 M C -1.302 174.996 176.300 -0.003 0.000 1.233 166 M CA -1.649 53.587 55.300 -0.106 0.000 1.114 166 M CB 1.340 33.925 32.600 -0.026 0.000 1.594 166 M HN -0.222 nan 8.290 nan 0.000 0.467 167 P HA -0.111 nan 4.420 nan 0.000 0.215 167 P C 0.104 177.420 177.300 0.026 0.000 1.157 167 P CA 1.279 64.392 63.100 0.021 0.000 0.874 167 P CB 0.142 31.855 31.700 0.021 0.000 0.790 168 M N -0.111 119.532 119.600 0.071 0.000 2.250 168 M HA 0.097 4.577 4.480 0.000 0.000 0.344 168 M C 0.148 176.472 176.300 0.040 0.000 1.150 168 M CA -0.145 55.202 55.300 0.079 0.000 1.147 168 M CB 0.165 32.849 32.600 0.140 0.000 1.498 168 M HN -0.142 nan 8.290 nan 0.000 0.461 169 D N 2.847 123.240 120.400 -0.012 0.000 2.428 169 D HA 0.181 4.821 4.640 0.000 0.000 0.221 169 D C 0.077 176.339 176.300 -0.063 0.000 1.123 169 D CA -0.445 53.476 54.000 -0.132 0.000 0.869 169 D CB 0.062 40.802 40.800 -0.099 0.000 1.032 169 D HN 0.415 nan 8.370 nan 0.000 0.506 170 F N 1.645 121.601 119.950 0.010 0.000 2.731 170 F HA 0.339 4.866 4.527 0.000 0.000 0.304 170 F C 0.870 176.677 175.800 0.011 0.000 1.133 170 F CA -0.844 57.164 58.000 0.014 0.000 1.380 170 F CB -0.161 38.849 39.000 0.017 0.000 1.079 170 F HN 0.028 nan 8.300 nan 0.000 0.550 171 K N 0.964 121.320 120.400 -0.073 0.000 3.069 171 K HA -0.158 4.162 4.320 0.000 0.000 0.267 171 K C 0.795 177.448 176.600 0.088 0.000 1.082 171 K CA 0.776 57.056 56.287 -0.011 0.000 0.782 171 K CB -2.143 30.383 32.500 0.043 0.000 1.230 171 K HN 1.156 nan 8.250 nan 0.000 0.488 172 G N -1.882 106.994 108.800 0.126 0.000 2.782 172 G HA2 -0.162 3.798 3.960 0.000 0.000 0.228 172 G HA3 -0.162 3.798 3.960 0.000 0.000 0.228 172 G C -0.159 174.963 174.900 0.369 0.000 1.372 172 G CA 0.049 45.329 45.100 0.299 0.000 0.862 172 G HN 1.107 nan 8.290 nan 0.000 0.547 173 V N -2.385 117.661 119.914 0.219 0.000 3.074 173 V HA 0.882 5.002 4.120 0.000 0.000 0.314 173 V C 0.433 176.507 176.094 -0.034 0.000 1.117 173 V CA -1.409 60.916 62.300 0.042 0.000 1.014 173 V CB 2.090 33.864 31.823 -0.081 0.000 1.057 173 V HN 1.061 nan 8.190 nan 0.000 0.438 174 I N 2.005 122.523 120.570 -0.086 0.000 2.404 174 I HA 0.573 4.743 4.170 0.000 0.000 0.293 174 I C -0.648 175.369 176.117 -0.167 0.000 0.992 174 I CA -0.796 60.449 61.300 -0.092 0.000 1.149 174 I CB 1.997 39.962 38.000 -0.059 0.000 1.315 174 I HN 0.479 nan 8.210 nan 0.000 0.446 175 V N 6.644 126.440 119.914 -0.198 0.000 2.769 175 V HA 0.543 4.663 4.120 0.000 0.000 0.312 175 V C -0.180 175.847 176.094 -0.111 0.000 1.058 175 V CA -0.779 61.385 62.300 -0.228 0.000 0.952 175 V CB 2.133 33.719 31.823 -0.395 0.000 1.019 175 V HN 0.666 nan 8.190 nan 0.000 0.445 176 K N 3.465 123.814 120.400 -0.085 0.000 2.523 176 K HA 0.632 4.952 4.320 0.000 0.000 0.257 176 K C -1.833 174.755 176.600 -0.020 0.000 0.932 176 K CA -0.794 55.468 56.287 -0.041 0.000 0.812 176 K CB 2.675 35.153 32.500 -0.036 0.000 1.326 176 K HN 0.336 nan 8.250 nan 0.000 0.433 177 I N 2.151 122.719 120.570 -0.004 0.000 2.530 177 I HA 0.428 4.598 4.170 0.000 0.000 0.297 177 I C -0.307 175.820 176.117 0.017 0.000 1.011 177 I CA -1.057 60.251 61.300 0.013 0.000 1.107 177 I CB 1.679 39.688 38.000 0.016 0.000 1.285 177 I HN 0.276 nan 8.210 nan 0.000 0.436 178 V N 5.301 125.241 119.914 0.043 0.000 2.531 178 V HA 0.531 4.651 4.120 0.000 0.000 0.301 178 V C -0.686 175.465 176.094 0.095 0.000 1.034 178 V CA -0.410 61.930 62.300 0.067 0.000 0.865 178 V CB 1.941 33.823 31.823 0.100 0.000 0.995 178 V HN 0.981 nan 8.190 nan 0.000 0.424 179 D N 2.484 122.900 120.400 0.027 0.000 2.825 179 D HA 0.271 4.911 4.640 0.000 0.000 0.327 179 D C 0.845 176.838 176.300 -0.512 0.000 1.277 179 D CA -0.480 53.396 54.000 -0.208 0.000 0.950 179 D CB 0.762 41.441 40.800 -0.201 0.000 1.438 179 D HN 0.372 nan 8.370 nan 0.000 0.526 180 K N -0.650 119.002 120.400 -1.246 0.000 2.173 180 K HA -0.135 4.185 4.320 0.000 0.000 0.207 180 K C -0.290 176.214 176.600 -0.159 0.000 1.046 180 K CA 1.134 56.883 56.287 -0.896 0.000 0.929 180 K CB -0.518 31.584 32.500 -0.663 0.000 0.720 180 K HN 0.399 nan 8.250 nan 0.000 0.453 184 I N 1.357 121.860 120.570 -0.112 0.000 2.389 184 I HA 0.579 4.749 4.170 0.000 0.000 0.288 184 I C 0.033 176.123 176.117 -0.044 0.000 0.999 184 I CA -0.770 60.497 61.300 -0.055 0.000 1.129 184 I CB 1.863 39.835 38.000 -0.047 0.000 1.288 184 I HN 0.716 nan 8.210 nan 0.000 0.444 185 R N 4.608 125.092 120.500 -0.027 0.000 2.771 185 R HA 0.588 4.928 4.340 0.000 0.000 0.274 185 R C -1.277 175.016 176.300 -0.011 0.000 0.987 185 R CA -0.965 55.124 56.100 -0.019 0.000 0.908 185 R CB 2.120 32.410 30.300 -0.016 0.000 1.213 185 R HN 0.612 nan 8.270 nan 0.000 0.468 186 Q N 1.863 121.658 119.800 -0.007 0.000 2.256 186 Q HA 0.308 4.648 4.340 0.000 0.000 0.257 186 Q C -1.007 175.000 176.000 0.011 0.000 0.936 186 Q CA -0.914 54.886 55.803 -0.005 0.000 0.903 186 Q CB 2.046 30.780 28.738 -0.007 0.000 1.263 186 Q HN 0.579 nan 8.270 nan 0.000 0.440 187 V N 5.370 125.296 119.914 0.020 0.000 2.229 187 V HA -0.017 4.103 4.120 0.000 0.000 0.245 187 V C 0.287 176.426 176.094 0.076 0.000 1.243 187 V CA -0.076 62.260 62.300 0.060 0.000 1.176 187 V CB -0.285 31.601 31.823 0.104 0.000 1.323 187 V HN 0.864 nan 8.190 nan 0.000 0.499 188 D N 2.061 122.494 120.400 0.055 0.000 2.403 188 D HA -0.126 4.514 4.640 0.000 0.000 0.227 188 D C 0.455 176.800 176.300 0.075 0.000 0.995 188 D CA 0.386 54.420 54.000 0.056 0.000 0.928 188 D CB -0.052 40.769 40.800 0.035 0.000 0.887 188 D HN 0.698 nan 8.370 nan 0.000 0.529 189 D N -0.811 119.650 120.400 0.102 0.000 2.443 189 D HA 0.083 4.723 4.640 0.000 0.000 0.281 189 D C -0.638 175.751 176.300 0.148 0.000 1.210 189 D CA -0.811 53.245 54.000 0.094 0.000 0.875 189 D CB -0.443 40.387 40.800 0.050 0.000 1.125 189 D HN 0.102 nan 8.370 nan 0.000 0.503 190 F N 0.798 120.755 119.950 0.012 0.000 2.831 190 F HA 0.124 4.651 4.527 0.000 0.000 0.334 190 F C 1.435 177.246 175.800 0.019 0.000 1.071 190 F CA 0.037 58.047 58.000 0.016 0.000 1.172 190 F CB 0.758 39.770 39.000 0.021 0.000 1.054 190 F HN -0.082 nan 8.300 nan 0.000 0.572 191 Q N 1.301 121.209 119.800 0.179 0.000 2.591 191 Q HA 0.259 4.599 4.340 0.000 0.000 0.219 191 Q C 0.357 176.365 176.000 0.014 0.000 0.981 191 Q CA 0.886 56.754 55.803 0.109 0.000 0.945 191 Q CB 0.001 28.787 28.738 0.081 0.000 0.985 191 Q HN 0.304 nan 8.270 nan 0.000 0.542 192 A N -0.644 122.144 122.820 -0.054 0.000 2.089 192 A HA 0.071 4.391 4.320 0.000 0.000 0.232 192 A C -0.563 176.938 177.584 -0.138 0.000 2.448 192 A CA -0.618 51.363 52.037 -0.093 0.000 1.981 192 A CB -0.271 18.701 19.000 -0.046 0.000 0.555 192 A HN 0.151 nan 8.150 nan 0.000 0.915 193 Q N 0.000 119.640 119.800 -0.267 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.648 55.803 -0.258 0.000 1.022 193 Q CB 0.000 28.554 28.738 -0.307 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481