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 1g0u_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYKNKP 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 0.000 176.323 176.300 0.038 0.000 1.140 -1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 -1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 0.993 121.480 120.570 -0.137 0.000 2.392 2 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 2 I C -0.446 175.609 176.117 -0.104 0.000 0.985 2 I CA -0.655 60.539 61.300 -0.177 0.000 1.221 2 I CB 1.293 39.046 38.000 -0.412 0.000 1.366 2 I HN 0.148 nan 8.210 nan 0.000 0.467 3 I N 7.569 128.111 120.570 -0.047 0.000 2.534 3 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 3 I C -0.623 175.502 176.117 0.013 0.000 1.094 3 I CA -0.277 61.020 61.300 -0.004 0.000 1.055 3 I CB 1.614 39.658 38.000 0.074 0.000 1.225 3 I HN 0.423 nan 8.210 nan 0.000 0.435 4 L N 4.799 126.025 121.223 0.004 0.000 2.388 4 L HA 0.929 5.269 4.340 -0.000 0.000 0.264 4 L C 0.090 176.981 176.870 0.035 0.000 0.998 4 L CA -0.386 54.472 54.840 0.031 0.000 0.817 4 L CB 2.739 44.811 42.059 0.023 0.000 1.338 4 L HN 0.687 nan 8.230 nan 0.000 0.414 5 G N 1.834 110.673 108.800 0.066 0.000 2.659 5 G HA2 0.735 4.695 3.960 -0.000 0.000 0.296 5 G HA3 0.735 4.695 3.960 -0.000 0.000 0.296 5 G C -2.199 172.752 174.900 0.085 0.000 1.369 5 G CA -0.420 44.712 45.100 0.054 0.000 0.937 5 G HN 0.480 nan 8.290 nan 0.000 0.485 6 I N 0.320 120.937 120.570 0.079 0.000 2.649 6 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 6 I C -0.906 175.279 176.117 0.114 0.000 1.222 6 I CA -1.047 60.328 61.300 0.125 0.000 1.046 6 I CB 1.980 40.082 38.000 0.169 0.000 1.272 6 I HN 0.646 nan 8.210 nan 0.000 0.425 7 R N 7.391 127.957 120.500 0.110 0.000 2.229 7 R HA 0.739 5.079 4.340 -0.000 0.000 0.332 7 R C -0.138 176.293 176.300 0.219 0.000 0.989 7 R CA -0.520 55.648 56.100 0.113 0.000 0.842 7 R CB 1.025 31.344 30.300 0.031 0.000 1.119 7 R HN 0.531 nan 8.270 nan 0.000 0.456 8 V N 1.192 121.212 119.914 0.176 0.000 4.410 8 V HA 0.150 4.270 4.120 -0.000 0.000 0.268 8 V C 1.261 177.422 176.094 0.112 0.000 1.081 8 V CA 0.112 62.503 62.300 0.152 0.000 0.733 8 V CB 0.228 32.109 31.823 0.096 0.000 1.170 8 V HN 0.908 nan 8.190 nan 0.000 0.374 9 Q N -0.979 118.862 119.800 0.069 0.000 2.250 9 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 9 Q C 1.209 177.269 176.000 0.099 0.000 0.941 9 Q CA 1.508 57.349 55.803 0.064 0.000 0.872 9 Q CB 0.186 28.943 28.738 0.032 0.000 0.965 9 Q HN 0.892 nan 8.270 nan 0.000 0.480 10 D N -0.275 120.194 120.400 0.115 0.000 2.469 10 D HA 0.131 4.771 4.640 -0.000 0.000 0.215 10 D C -0.239 176.187 176.300 0.209 0.000 1.154 10 D CA 0.396 54.502 54.000 0.177 0.000 0.832 10 D CB 1.135 41.995 40.800 0.100 0.000 1.008 10 D HN 0.188 nan 8.370 nan 0.000 0.506 11 S N -1.349 114.454 115.700 0.171 0.000 2.703 11 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 11 S C -1.171 173.507 174.600 0.130 0.000 1.178 11 S CA -0.765 57.533 58.200 0.164 0.000 0.838 11 S CB 2.318 65.567 63.200 0.083 0.000 1.178 11 S HN -0.179 nan 8.310 nan 0.000 0.494 12 V N 1.268 121.246 119.914 0.107 0.000 2.525 12 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 12 V C -0.964 175.162 176.094 0.053 0.000 1.034 12 V CA -0.533 61.814 62.300 0.077 0.000 0.863 12 V CB 1.321 33.186 31.823 0.070 0.000 0.999 12 V HN 0.811 nan 8.190 nan 0.000 0.423 13 I N 5.772 126.367 120.570 0.041 0.000 2.392 13 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 13 I C -0.669 175.444 176.117 -0.007 0.000 0.985 13 I CA -0.500 60.801 61.300 0.003 0.000 1.221 13 I CB 1.428 39.423 38.000 -0.009 0.000 1.366 13 I HN 0.298 nan 8.210 nan 0.000 0.467 14 L N 5.636 126.839 121.223 -0.033 0.000 2.410 14 L HA 0.761 5.101 4.340 -0.000 0.000 0.270 14 L C -0.411 176.411 176.870 -0.080 0.000 0.983 14 L CA -0.640 54.182 54.840 -0.030 0.000 0.822 14 L CB 1.980 44.038 42.059 -0.001 0.000 1.285 14 L HN 0.689 nan 8.230 nan 0.000 0.409 15 A N 2.133 124.901 122.820 -0.087 0.000 2.365 15 A HA 0.914 5.234 4.320 -0.000 0.000 0.318 15 A C -0.685 176.860 177.584 -0.066 0.000 1.091 15 A CA -0.453 51.514 52.037 -0.116 0.000 0.763 15 A CB 1.704 20.608 19.000 -0.160 0.000 1.248 15 A HN 0.598 nan 8.150 nan 0.000 0.442 16 S N 0.697 116.366 115.700 -0.052 0.000 2.548 16 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 16 S C -0.089 174.506 174.600 -0.007 0.000 1.129 16 S CA -0.554 57.613 58.200 -0.056 0.000 0.931 16 S CB 1.678 64.820 63.200 -0.096 0.000 1.068 16 S HN 1.199 nan 8.310 nan 0.000 0.480 17 S N 1.996 117.691 115.700 -0.009 0.000 2.563 17 S HA 0.197 4.667 4.470 -0.000 0.000 0.284 17 S C 0.426 175.082 174.600 0.093 0.000 1.331 17 S CA -0.438 57.830 58.200 0.113 0.000 1.047 17 S CB 0.400 63.657 63.200 0.095 0.000 0.859 17 S HN 0.723 nan 8.310 nan 0.000 0.514 18 K N 0.448 120.931 120.400 0.139 0.000 2.387 18 K HA 0.268 4.588 4.320 -0.000 0.000 0.198 18 K C 0.361 177.004 176.600 0.071 0.000 1.022 18 K CA 0.091 56.426 56.287 0.080 0.000 1.128 18 K CB 0.375 32.919 32.500 0.073 0.000 0.853 18 K HN 0.723 nan 8.250 nan 0.000 0.523 19 A N 1.143 124.021 122.820 0.096 0.000 2.312 19 A HA 0.507 4.827 4.320 -0.000 0.000 0.326 19 A C -0.506 177.115 177.584 0.061 0.000 1.172 19 A CA -0.482 51.600 52.037 0.076 0.000 0.821 19 A CB 1.158 20.214 19.000 0.094 0.000 1.166 19 A HN -0.012 nan 8.150 nan 0.000 0.493 20 V N 2.710 122.653 119.914 0.048 0.000 2.376 20 V HA 0.428 4.548 4.120 -0.000 0.000 0.287 20 V C -0.167 175.952 176.094 0.041 0.000 1.015 20 V CA -0.263 62.064 62.300 0.045 0.000 0.834 20 V CB 1.631 33.480 31.823 0.043 0.000 1.001 20 V HN 0.969 nan 8.190 nan 0.000 0.428 21 T N 5.767 120.346 114.554 0.042 0.000 2.794 21 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 21 T C -0.214 174.506 174.700 0.032 0.000 0.987 21 T CA -0.744 61.378 62.100 0.036 0.000 0.993 21 T CB 1.180 70.072 68.868 0.040 0.000 0.939 21 T HN 0.327 nan 8.240 nan 0.000 0.449 22 R N 2.282 122.798 120.500 0.028 0.000 2.415 22 R HA 0.578 4.918 4.340 -0.000 0.000 0.292 22 R C 0.966 177.278 176.300 0.021 0.000 1.295 22 R CA -0.137 55.978 56.100 0.025 0.000 1.137 22 R CB 0.460 30.775 30.300 0.025 0.000 1.135 22 R HN 1.056 nan 8.270 nan 0.000 0.560 23 G N 2.862 111.675 108.800 0.020 0.000 2.720 23 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.293 23 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.293 23 G C 0.818 175.728 174.900 0.016 0.000 1.256 23 G CA 0.316 45.426 45.100 0.017 0.000 0.974 23 G HN 0.525 nan 8.290 nan 0.000 0.551 24 I N 1.194 121.772 120.570 0.014 0.000 3.035 24 I HA 0.329 4.499 4.170 -0.000 0.000 0.271 24 I C 0.785 176.909 176.117 0.012 0.000 1.190 24 I CA 1.334 62.642 61.300 0.012 0.000 1.472 24 I CB 0.003 38.008 38.000 0.009 0.000 1.116 24 I HN 0.333 nan 8.210 nan 0.000 0.443 25 S N 0.098 115.806 115.700 0.013 0.000 2.621 25 S HA 0.444 4.914 4.470 -0.000 0.000 0.302 25 S C -0.477 174.133 174.600 0.017 0.000 1.093 25 S CA -0.543 57.665 58.200 0.013 0.000 1.017 25 S CB 2.459 65.666 63.200 0.011 0.000 1.077 25 S HN -0.060 nan 8.310 nan 0.000 0.517 26 V N 3.483 123.406 119.914 0.015 0.000 2.368 26 V HA 0.182 4.302 4.120 -0.000 0.000 0.266 26 V C 1.002 177.108 176.094 0.018 0.000 1.045 26 V CA -0.035 62.276 62.300 0.019 0.000 0.899 26 V CB 0.345 32.178 31.823 0.016 0.000 1.006 26 V HN 0.809 nan 8.190 nan 0.000 0.470 27 L N 3.400 124.636 121.223 0.022 0.000 2.072 27 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 27 L C 1.199 178.082 176.870 0.022 0.000 1.079 27 L CA 1.299 56.152 54.840 0.022 0.000 0.752 27 L CB 0.018 42.093 42.059 0.025 0.000 0.906 27 L HN 0.502 nan 8.230 nan 0.000 0.436 28 K N -0.250 120.165 120.400 0.026 0.000 2.498 28 K HA 0.131 4.451 4.320 -0.000 0.000 0.254 28 K C -1.092 175.524 176.600 0.027 0.000 0.933 28 K CA -0.402 55.900 56.287 0.025 0.000 0.806 28 K CB 1.771 34.289 32.500 0.030 0.000 1.301 28 K HN -0.098 nan 8.250 nan 0.000 0.432 29 D N 0.368 120.781 120.400 0.023 0.000 2.440 29 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 29 D C -0.149 176.167 176.300 0.026 0.000 1.150 29 D CA -0.176 53.837 54.000 0.022 0.000 0.832 29 D CB 0.459 41.265 40.800 0.010 0.000 0.992 29 D HN 0.283 nan 8.370 nan 0.000 0.502 30 S N -0.985 114.732 115.700 0.028 0.000 2.825 30 S HA 0.213 4.683 4.470 -0.000 0.000 0.242 30 S C -0.641 173.977 174.600 0.029 0.000 0.980 30 S CA -0.906 57.311 58.200 0.029 0.000 1.107 30 S CB 0.029 63.243 63.200 0.025 0.000 1.172 30 S HN -0.007 nan 8.310 nan 0.000 0.483 31 D N 1.754 122.172 120.400 0.029 0.000 2.304 31 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 31 D C -0.940 175.364 176.300 0.007 0.000 1.089 31 D CA 0.291 54.305 54.000 0.025 0.000 0.910 31 D CB 1.072 41.888 40.800 0.027 0.000 1.199 31 D HN 0.174 nan 8.370 nan 0.000 0.426 32 D N 2.118 122.524 120.400 0.009 0.000 2.392 32 D HA 0.200 4.840 4.640 -0.000 0.000 0.228 32 D C -0.651 175.606 176.300 -0.071 0.000 1.074 32 D CA -0.431 53.560 54.000 -0.015 0.000 0.838 32 D CB 0.791 41.602 40.800 0.020 0.000 1.067 32 D HN 0.268 nan 8.370 nan 0.000 0.511 33 K N 2.045 122.303 120.400 -0.237 0.000 3.101 33 K HA 0.218 4.538 4.320 -0.000 0.000 0.229 33 K C -0.069 175.987 176.600 -0.907 0.000 1.232 33 K CA -0.210 55.644 56.287 -0.722 0.000 1.210 33 K CB 0.812 32.926 32.500 -0.642 0.000 1.284 33 K HN 0.177 nan 8.250 nan 0.000 0.448 34 T N -0.334 114.093 114.554 -0.211 0.000 2.853 34 T HA 0.430 4.780 4.350 -0.000 0.000 0.311 34 T C -1.725 173.174 174.700 0.331 0.000 1.307 34 T CA -0.893 61.293 62.100 0.142 0.000 1.019 34 T CB 1.119 70.004 68.868 0.030 0.000 1.264 34 T HN 0.064 nan 8.240 nan 0.000 0.497 35 R N 2.135 122.822 120.500 0.312 0.000 2.725 35 R HA 0.371 4.711 4.340 -0.000 0.000 0.277 35 R C -0.934 175.431 176.300 0.108 0.000 0.987 35 R CA -0.804 55.401 56.100 0.174 0.000 0.901 35 R CB 1.897 32.267 30.300 0.116 0.000 1.207 35 R HN 0.749 nan 8.270 nan 0.000 0.463 36 Q N 3.041 122.878 119.800 0.062 0.000 2.294 36 Q HA 0.223 4.563 4.340 -0.000 0.000 0.257 36 Q C 0.375 176.388 176.000 0.021 0.000 0.955 36 Q CA -0.133 55.692 55.803 0.037 0.000 0.936 36 Q CB 0.925 29.672 28.738 0.015 0.000 1.188 36 Q HN 0.609 nan 8.270 nan 0.000 0.420 37 L N 2.052 123.289 121.223 0.024 0.000 2.084 37 L HA 0.034 4.374 4.340 -0.000 0.000 0.202 37 L C 0.943 177.806 176.870 -0.012 0.000 1.074 37 L CA 0.657 55.497 54.840 0.000 0.000 0.757 37 L CB -0.206 41.858 42.059 0.009 0.000 0.918 37 L HN 0.629 nan 8.230 nan 0.000 0.444 38 S N -2.230 113.472 115.700 0.003 0.000 2.704 38 S HA 0.405 4.875 4.470 -0.000 0.000 0.296 38 S C -2.261 172.339 174.600 -0.001 0.000 1.138 38 S CA -1.233 56.969 58.200 0.004 0.000 0.875 38 S CB 1.436 64.642 63.200 0.010 0.000 1.151 38 S HN -0.138 nan 8.310 nan 0.000 0.500 39 P HA -0.041 nan 4.420 nan 0.000 0.236 39 P C -0.065 177.060 177.300 -0.293 0.000 1.172 39 P CA 1.290 64.303 63.100 -0.146 0.000 0.759 39 P CB -0.350 31.246 31.700 -0.172 0.000 0.843 40 H N -2.599 116.483 119.070 0.020 0.000 2.916 40 H HA 0.294 4.850 4.556 -0.000 0.000 0.262 40 H C -0.312 175.056 175.328 0.067 0.000 1.178 40 H CA 0.046 56.125 56.048 0.052 0.000 1.090 40 H CB 0.701 30.509 29.762 0.078 0.000 1.657 40 H HN -0.110 nan 8.280 nan 0.000 0.601 41 T N 1.487 116.115 114.554 0.124 0.000 2.937 41 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 41 T C -1.364 173.384 174.700 0.080 0.000 0.991 41 T CA -0.534 61.629 62.100 0.106 0.000 0.990 41 T CB 1.820 70.738 68.868 0.082 0.000 0.991 41 T HN -0.001 nan 8.240 nan 0.000 0.440 42 L N 3.355 124.633 121.223 0.093 0.000 2.354 42 L HA 0.823 5.163 4.340 -0.000 0.000 0.269 42 L C -1.054 175.887 176.870 0.119 0.000 1.005 42 L CA -0.823 54.071 54.840 0.089 0.000 0.819 42 L CB 1.897 44.001 42.059 0.074 0.000 1.311 42 L HN 0.729 nan 8.230 nan 0.000 0.423 43 M N 3.251 122.937 119.600 0.144 0.000 2.263 43 M HA 0.530 5.010 4.480 -0.000 0.000 0.295 43 M C -1.003 175.460 176.300 0.272 0.000 1.028 43 M CA -0.371 55.048 55.300 0.198 0.000 0.921 43 M CB 1.840 34.557 32.600 0.196 0.000 1.601 43 M HN 0.819 nan 8.290 nan 0.000 0.440 44 S N 3.769 119.606 115.700 0.228 0.000 2.638 44 S HA 0.920 5.390 4.470 -0.000 0.000 0.298 44 S C -0.817 173.927 174.600 0.239 0.000 1.111 44 S CA -0.610 57.665 58.200 0.125 0.000 1.027 44 S CB 1.451 64.660 63.200 0.015 0.000 1.064 44 S HN 0.621 nan 8.310 nan 0.000 0.525 45 F N -2.060 117.934 119.950 0.073 0.000 2.654 45 F HA 0.921 5.448 4.527 -0.000 0.000 0.308 45 F C -0.851 174.966 175.800 0.029 0.000 1.108 45 F CA -1.214 56.821 58.000 0.058 0.000 0.957 45 F CB 1.193 40.242 39.000 0.082 0.000 1.309 45 F HN 0.919 nan 8.300 nan 0.000 0.446 46 A N 1.247 124.147 122.820 0.133 0.000 2.517 46 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 46 A C -0.460 177.138 177.584 0.023 0.000 1.050 46 A CA -0.056 52.009 52.037 0.047 0.000 0.694 46 A CB 1.209 20.198 19.000 -0.018 0.000 1.277 46 A HN 2.252 nan 8.150 nan 0.000 0.400 47 G N 0.403 109.222 108.800 0.031 0.000 2.441 47 G HA2 0.475 4.435 3.960 -0.000 0.000 0.225 47 G HA3 0.475 4.435 3.960 -0.000 0.000 0.225 47 G C -0.797 174.104 174.900 0.001 0.000 1.200 47 G CA 0.029 45.114 45.100 -0.024 0.000 0.947 47 G HN 1.077 nan 8.290 nan 0.000 0.484 48 E N 0.740 120.935 120.200 -0.008 0.000 2.415 48 E HA 0.535 4.885 4.350 -0.000 0.000 0.262 48 E C 1.506 178.135 176.600 0.047 0.000 1.038 48 E CA 0.985 57.392 56.400 0.011 0.000 0.921 48 E CB 1.110 30.813 29.700 0.005 0.000 0.950 48 E HN 1.145 nan 8.360 nan 0.000 0.438 49 A N 4.159 127.006 122.820 0.044 0.000 1.941 49 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 49 A C 1.987 179.615 177.584 0.073 0.000 1.407 49 A CA 2.752 54.823 52.037 0.057 0.000 0.766 49 A CB -1.918 17.108 19.000 0.044 0.000 0.838 49 A HN 0.843 nan 8.150 nan 0.000 0.482 50 G N -1.434 107.406 108.800 0.068 0.000 2.404 50 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 50 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 50 G C 1.055 176.010 174.900 0.092 0.000 1.174 50 G CA 1.339 46.484 45.100 0.075 0.000 0.780 50 G HN 0.517 nan 8.290 nan 0.000 0.537 51 D N 0.020 120.491 120.400 0.119 0.000 2.170 51 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 51 D C 2.440 178.791 176.300 0.085 0.000 1.004 51 D CA 1.625 55.730 54.000 0.175 0.000 0.860 51 D CB -0.715 40.200 40.800 0.192 0.000 0.931 51 D HN 0.254 nan 8.370 nan 0.000 0.448 52 T N -0.445 114.159 114.554 0.084 0.000 2.580 52 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 52 T C 2.002 176.649 174.700 -0.088 0.000 1.063 52 T CA 1.810 63.970 62.100 0.099 0.000 1.170 52 T CB -0.456 68.551 68.868 0.231 0.000 0.863 52 T HN -0.050 nan 8.240 nan 0.000 0.418 53 V N 1.709 121.607 119.914 -0.027 0.000 2.283 53 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 53 V C 2.855 178.857 176.094 -0.153 0.000 1.039 53 V CA 1.631 63.849 62.300 -0.135 0.000 1.016 53 V CB -0.692 31.148 31.823 0.028 0.000 0.650 53 V HN 0.466 nan 8.190 nan 0.000 0.449 54 Q N -0.827 118.943 119.800 -0.050 0.000 2.156 54 Q HA -0.289 4.051 4.340 -0.000 0.000 0.211 54 Q C 2.101 178.022 176.000 -0.133 0.000 0.995 54 Q CA 2.432 58.212 55.803 -0.038 0.000 0.877 54 Q CB -0.575 28.194 28.738 0.051 0.000 0.920 54 Q HN 0.710 nan 8.270 nan 0.000 0.416 55 F N 0.575 120.291 119.950 -0.391 0.000 2.128 55 F HA -0.117 4.410 4.527 0.000 0.000 0.295 55 F C 2.277 177.890 175.800 -0.312 0.000 1.100 55 F CA 1.270 58.953 58.000 -0.529 0.000 1.260 55 F CB -0.212 38.407 39.000 -0.635 0.000 1.009 55 F HN 0.051 nan 8.300 nan 0.000 0.476 56 A N 0.232 122.819 122.820 -0.389 0.000 1.908 56 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 56 A C 2.081 179.464 177.584 -0.335 0.000 1.181 56 A CA 2.051 53.793 52.037 -0.491 0.000 0.627 56 A CB -0.955 17.484 19.000 -0.934 0.000 0.818 56 A HN 0.573 nan 8.150 nan 0.000 0.445 57 E N -1.750 118.303 120.200 -0.245 0.000 2.077 57 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 57 E C 1.882 178.419 176.600 -0.104 0.000 0.989 57 E CA 1.433 57.754 56.400 -0.130 0.000 0.800 57 E CB -0.339 29.319 29.700 -0.070 0.000 0.746 57 E HN 0.787 nan 8.360 nan 0.000 0.452 58 Y N 1.796 121.938 120.300 -0.265 0.000 2.070 58 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 58 Y C 2.099 177.856 175.900 -0.237 0.000 1.148 58 Y CA 1.500 59.459 58.100 -0.235 0.000 1.125 58 Y CB -0.252 38.028 38.460 -0.300 0.000 0.975 58 Y HN -0.045 nan 8.280 nan 0.000 0.492 59 I N 0.945 121.312 120.570 -0.339 0.000 2.151 59 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 59 I C 2.497 178.494 176.117 -0.200 0.000 1.080 59 I CA 2.044 63.169 61.300 -0.290 0.000 1.339 59 I CB -1.601 36.196 38.000 -0.339 0.000 1.039 59 I HN 0.484 nan 8.210 nan 0.000 0.409 60 Q N 0.803 120.497 119.800 -0.176 0.000 1.956 60 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 60 Q C 2.355 178.276 176.000 -0.131 0.000 0.998 60 Q CA 2.811 58.542 55.803 -0.119 0.000 0.855 60 Q CB -0.173 28.514 28.738 -0.087 0.000 0.928 60 Q HN 0.471 nan 8.270 nan 0.000 0.418 61 A N 0.762 123.500 122.820 -0.138 0.000 1.896 61 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 61 A C 1.799 179.281 177.584 -0.169 0.000 1.206 61 A CA 2.334 54.294 52.037 -0.129 0.000 0.647 61 A CB -1.276 17.655 19.000 -0.116 0.000 0.828 61 A HN 0.656 nan 8.150 nan 0.000 0.455 62 N N -0.590 117.948 118.700 -0.270 0.000 2.223 62 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 62 N C 1.397 176.732 175.510 -0.291 0.000 1.016 62 N CA 1.447 54.316 53.050 -0.302 0.000 0.863 62 N CB -0.119 38.136 38.487 -0.387 0.000 0.983 62 N HN 0.438 nan 8.380 nan 0.000 0.429 63 I N 0.646 121.066 120.570 -0.251 0.000 2.716 63 I HA -0.089 4.081 4.170 -0.000 0.000 0.259 63 I C 1.873 177.929 176.117 -0.102 0.000 1.172 63 I CA 0.981 62.146 61.300 -0.225 0.000 1.478 63 I CB -0.895 36.998 38.000 -0.177 0.000 1.104 63 I HN 0.277 nan 8.210 nan 0.000 0.439 64 Q N 0.203 119.953 119.800 -0.083 0.000 2.046 64 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 64 Q C 2.292 178.280 176.000 -0.021 0.000 0.975 64 Q CA 1.171 56.950 55.803 -0.041 0.000 0.836 64 Q CB -0.165 28.547 28.738 -0.044 0.000 0.896 64 Q HN 0.295 nan 8.270 nan 0.000 0.428 65 L N -0.127 121.072 121.223 -0.041 0.000 2.042 65 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 65 L C 2.134 179.004 176.870 0.000 0.000 1.076 65 L CA 1.751 56.572 54.840 -0.032 0.000 0.749 65 L CB -0.561 41.466 42.059 -0.053 0.000 0.893 65 L HN 0.220 nan 8.230 nan 0.000 0.432 66 Y N -0.695 119.527 120.300 -0.131 0.000 2.200 66 Y HA -0.246 4.304 4.550 0.000 0.000 0.290 66 Y C 2.622 178.488 175.900 -0.057 0.000 1.137 66 Y CA 1.829 59.863 58.100 -0.111 0.000 1.163 66 Y CB -0.158 38.201 38.460 -0.169 0.000 0.988 66 Y HN 0.221 nan 8.280 nan 0.000 0.518 67 S N 0.433 116.253 115.700 0.199 0.000 2.400 67 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 67 S C 1.940 176.570 174.600 0.050 0.000 1.025 67 S CA 1.646 59.928 58.200 0.138 0.000 0.993 67 S CB -0.379 62.866 63.200 0.076 0.000 0.808 67 S HN 0.475 nan 8.310 nan 0.000 0.478 68 I N 0.629 121.203 120.570 0.006 0.000 2.206 68 I HA -0.096 4.074 4.170 -0.000 0.000 0.239 68 I C 2.709 178.792 176.117 -0.057 0.000 1.078 68 I CA 0.836 62.125 61.300 -0.019 0.000 1.367 68 I CB -0.242 37.745 38.000 -0.021 0.000 1.078 68 I HN 0.185 nan 8.210 nan 0.000 0.413 69 R N 0.689 121.129 120.500 -0.100 0.000 2.139 69 R HA -0.247 4.093 4.340 -0.000 0.000 0.243 69 R C 1.593 177.783 176.300 -0.182 0.000 1.145 69 R CA 1.849 57.861 56.100 -0.145 0.000 0.976 69 R CB 0.064 30.248 30.300 -0.194 0.000 0.866 69 R HN 0.247 nan 8.270 nan 0.000 0.449 70 E N -0.440 119.624 120.200 -0.227 0.000 2.473 70 E HA 0.004 4.354 4.350 -0.000 0.000 0.204 70 E C -0.428 176.146 176.600 -0.042 0.000 0.994 70 E CA 0.463 56.743 56.400 -0.200 0.000 0.945 70 E CB 0.446 29.917 29.700 -0.382 0.000 0.990 70 E HN 0.294 nan 8.360 nan 0.000 0.493 71 D N -0.820 119.587 120.400 0.012 0.000 2.746 71 D HA -0.263 4.377 4.640 -0.000 0.000 0.236 71 D C -1.304 175.112 176.300 0.193 0.000 1.129 71 D CA 0.605 54.645 54.000 0.067 0.000 0.691 71 D CB -1.097 39.719 40.800 0.026 0.000 1.077 71 D HN 0.198 nan 8.370 nan 0.000 0.432 72 Y N -0.268 120.051 120.300 0.033 0.000 2.609 72 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 72 Y C -1.323 174.646 175.900 0.114 0.000 1.129 72 Y CA -1.207 56.936 58.100 0.071 0.000 1.040 72 Y CB 1.478 39.988 38.460 0.084 0.000 1.310 72 Y HN 0.015 nan 8.280 nan 0.000 0.460 73 E N 4.750 124.764 120.200 -0.310 0.000 2.129 73 E HA 0.406 4.756 4.350 -0.000 0.000 0.268 73 E C -1.224 175.135 176.600 -0.401 0.000 0.900 73 E CA -0.541 55.718 56.400 -0.235 0.000 0.755 73 E CB 0.866 30.480 29.700 -0.145 0.000 1.117 73 E HN 0.745 nan 8.360 nan 0.000 0.410 74 L N 3.205 124.301 121.223 -0.212 0.000 2.506 74 L HA 0.003 4.343 4.340 -0.000 0.000 0.281 74 L C 0.750 177.510 176.870 -0.184 0.000 1.228 74 L CA 0.121 54.828 54.840 -0.222 0.000 0.850 74 L CB 0.545 42.413 42.059 -0.319 0.000 1.110 74 L HN 0.656 nan 8.230 nan 0.000 0.496 75 S N 2.011 117.628 115.700 -0.137 0.000 2.593 75 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 75 S C -1.888 172.683 174.600 -0.047 0.000 1.334 75 S CA -1.187 56.962 58.200 -0.085 0.000 1.015 75 S CB 0.992 64.164 63.200 -0.047 0.000 0.912 75 S HN 0.414 nan 8.310 nan 0.000 0.541 76 P HA -0.175 nan 4.420 nan 0.000 0.215 76 P C 1.900 179.206 177.300 0.011 0.000 1.157 76 P CA 1.015 64.168 63.100 0.087 0.000 0.874 76 P CB -0.009 31.814 31.700 0.206 0.000 0.790 77 Q N -0.232 119.585 119.800 0.027 0.000 2.112 77 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 77 Q C 2.023 177.903 176.000 -0.200 0.000 0.987 77 Q CA 2.474 58.177 55.803 -0.166 0.000 0.858 77 Q CB -0.935 27.802 28.738 -0.001 0.000 0.905 77 Q HN 0.130 nan 8.270 nan 0.000 0.420 78 A N -0.282 122.471 122.820 -0.111 0.000 1.873 78 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 78 A C 2.378 179.900 177.584 -0.103 0.000 1.186 78 A CA 1.590 53.562 52.037 -0.107 0.000 0.616 78 A CB -0.747 18.180 19.000 -0.121 0.000 0.823 78 A HN 0.257 nan 8.150 nan 0.000 0.442 79 V N 1.163 121.012 119.914 -0.108 0.000 2.392 79 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 79 V C 2.998 179.094 176.094 0.004 0.000 1.059 79 V CA 2.431 64.698 62.300 -0.054 0.000 1.051 79 V CB -0.941 30.857 31.823 -0.042 0.000 0.658 79 V HN 0.824 nan 8.190 nan 0.000 0.455 80 S N -0.551 115.072 115.700 -0.129 0.000 2.377 80 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 80 S C 2.053 176.581 174.600 -0.120 0.000 1.030 80 S CA 1.354 59.450 58.200 -0.172 0.000 0.970 80 S CB -0.482 62.404 63.200 -0.524 0.000 0.830 80 S HN 0.490 nan 8.310 nan 0.000 0.473 81 S N 1.459 117.077 115.700 -0.137 0.000 2.400 81 S HA -0.018 4.452 4.470 -0.000 0.000 0.232 81 S C 1.322 175.924 174.600 0.002 0.000 1.025 81 S CA 1.383 59.541 58.200 -0.071 0.000 0.993 81 S CB -0.655 62.511 63.200 -0.057 0.000 0.808 81 S HN 0.627 nan 8.310 nan 0.000 0.478 82 F N 2.310 122.207 119.950 -0.088 0.000 2.102 82 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 82 F C 2.130 177.929 175.800 -0.001 0.000 1.105 82 F CA 1.152 59.118 58.000 -0.056 0.000 1.239 82 F CB -0.354 38.585 39.000 -0.101 0.000 0.991 82 F HN -0.043 nan 8.300 nan 0.000 0.474 83 V N 1.334 121.211 119.914 -0.061 0.000 2.343 83 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 83 V C 2.562 178.646 176.094 -0.017 0.000 1.051 83 V CA 2.240 64.516 62.300 -0.041 0.000 1.036 83 V CB -0.891 31.003 31.823 0.118 0.000 0.654 83 V HN 0.353 nan 8.190 nan 0.000 0.451 84 R N -0.060 120.420 120.500 -0.034 0.000 2.080 84 R HA -0.266 4.074 4.340 -0.000 0.000 0.236 84 R C 2.482 178.748 176.300 -0.057 0.000 1.137 84 R CA 2.354 58.435 56.100 -0.032 0.000 0.943 84 R CB -0.388 29.889 30.300 -0.039 0.000 0.846 84 R HN 0.610 nan 8.270 nan 0.000 0.431 85 Q N -0.098 119.646 119.800 -0.094 0.000 2.152 85 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 85 Q C 1.691 177.629 176.000 -0.103 0.000 0.985 85 Q CA 1.703 57.448 55.803 -0.096 0.000 0.863 85 Q CB 0.110 28.789 28.738 -0.098 0.000 0.904 85 Q HN 0.355 nan 8.270 nan 0.000 0.422 86 E N 0.174 120.276 120.200 -0.163 0.000 2.150 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 86 E C 2.055 178.708 176.600 0.088 0.000 0.985 86 E CA 0.744 57.127 56.400 -0.029 0.000 0.814 86 E CB -0.047 29.648 29.700 -0.007 0.000 0.752 86 E HN 0.450 nan 8.360 nan 0.000 0.466 87 L N 0.288 121.534 121.223 0.038 0.000 2.049 87 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 87 L C 2.516 179.353 176.870 -0.056 0.000 1.074 87 L CA 0.964 55.777 54.840 -0.045 0.000 0.749 87 L CB -0.559 41.435 42.059 -0.108 0.000 0.907 87 L HN 0.023 nan 8.230 nan 0.000 0.439 88 A N -0.269 122.516 122.820 -0.059 0.000 2.084 88 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 88 A C 1.368 178.920 177.584 -0.054 0.000 1.161 88 A CA 1.263 53.261 52.037 -0.067 0.000 0.653 88 A CB -0.542 18.424 19.000 -0.055 0.000 0.802 88 A HN 0.275 nan 8.150 nan 0.000 0.457 89 K N -0.109 120.273 120.400 -0.031 0.000 2.155 89 K HA 0.274 4.594 4.320 -0.000 0.000 0.240 89 K C 0.155 176.737 176.600 -0.029 0.000 1.193 89 K CA -0.289 55.986 56.287 -0.021 0.000 1.104 89 K CB -0.127 32.374 32.500 0.003 0.000 1.558 89 K HN 0.392 nan 8.250 nan 0.000 0.313 90 R N 0.238 120.691 120.500 -0.077 0.000 3.741 90 R HA -0.215 4.125 4.340 -0.000 0.000 0.292 90 R C 0.320 176.583 176.300 -0.061 0.000 1.176 90 R CA 0.871 56.934 56.100 -0.063 0.000 0.794 90 R CB -1.737 28.532 30.300 -0.053 0.000 1.213 90 R HN 0.695 nan 8.270 nan 0.000 0.494 91 S N -1.500 114.153 115.700 -0.077 0.000 2.623 91 S HA 0.285 4.755 4.470 -0.000 0.000 0.278 91 S C 1.094 175.644 174.600 -0.083 0.000 1.148 91 S CA -0.267 57.881 58.200 -0.085 0.000 1.028 91 S CB 1.351 64.478 63.200 -0.123 0.000 1.145 91 S HN 0.410 nan 8.310 nan 0.000 0.523 92 R N 0.280 120.725 120.500 -0.091 0.000 2.073 92 R HA 0.156 4.496 4.340 -0.000 0.000 0.229 92 R C 0.775 177.022 176.300 -0.088 0.000 1.120 92 R CA 0.815 56.868 56.100 -0.078 0.000 0.967 92 R CB 0.050 30.306 30.300 -0.073 0.000 0.862 92 R HN 0.669 nan 8.270 nan 0.000 0.436 93 R N 0.894 121.317 120.500 -0.129 0.000 2.539 93 R HA 0.354 4.694 4.340 -0.000 0.000 0.295 93 R C -2.746 173.426 176.300 -0.213 0.000 1.138 93 R CA -1.952 54.066 56.100 -0.136 0.000 0.936 93 R CB 1.903 32.126 30.300 -0.128 0.000 1.182 93 R HN 0.076 nan 8.270 nan 0.000 0.459 94 P HA 0.108 nan 4.420 nan 0.000 0.274 94 P C -1.205 176.014 177.300 -0.134 0.000 1.231 94 P CA -0.231 62.773 63.100 -0.159 0.000 0.790 94 P CB 0.427 32.098 31.700 -0.049 0.000 0.951 95 Y N 1.033 121.292 120.300 -0.069 0.000 2.436 95 Y HA 0.088 4.638 4.550 -0.000 0.000 0.343 95 Y C 1.197 177.050 175.900 -0.079 0.000 1.008 95 Y CA 0.260 58.298 58.100 -0.103 0.000 1.241 95 Y CB 0.221 38.546 38.460 -0.224 0.000 1.153 95 Y HN 0.203 nan 8.280 nan 0.000 0.521 96 Q N 4.148 124.009 119.800 0.101 0.000 2.844 96 Q HA 0.325 4.665 4.340 -0.000 0.000 0.235 96 Q C -0.892 175.082 176.000 -0.043 0.000 1.336 96 Q CA -0.184 55.638 55.803 0.031 0.000 1.026 96 Q CB 0.447 29.152 28.738 -0.054 0.000 1.513 96 Q HN 0.376 nan 8.270 nan 0.000 0.577 97 V N 1.651 121.532 119.914 -0.055 0.000 2.876 97 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 97 V C -0.334 175.674 176.094 -0.143 0.000 1.085 97 V CA -0.991 61.234 62.300 -0.125 0.000 0.945 97 V CB 2.540 34.212 31.823 -0.251 0.000 1.017 97 V HN 0.565 nan 8.190 nan 0.000 0.428 98 N N 1.443 120.045 118.700 -0.165 0.000 2.225 98 N HA 0.815 5.555 4.740 -0.000 0.000 0.298 98 N C -1.218 174.198 175.510 -0.156 0.000 1.076 98 N CA -0.298 52.540 53.050 -0.352 0.000 0.792 98 N CB 2.934 40.954 38.487 -0.779 0.000 1.498 98 N HN 0.667 nan 8.380 nan 0.000 0.474 99 V N -1.281 118.615 119.914 -0.028 0.000 3.147 99 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 99 V C -1.132 175.155 176.094 0.321 0.000 1.209 99 V CA -0.892 61.535 62.300 0.211 0.000 1.023 99 V CB 2.303 34.282 31.823 0.260 0.000 1.059 99 V HN 0.456 nan 8.190 nan 0.000 0.435 100 L N 2.316 123.706 121.223 0.278 0.000 2.362 100 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 100 L C -1.053 175.941 176.870 0.208 0.000 1.002 100 L CA -0.625 54.354 54.840 0.231 0.000 0.818 100 L CB 2.268 44.428 42.059 0.169 0.000 1.298 100 L HN 0.610 nan 8.230 nan 0.000 0.420 101 I N 1.599 122.298 120.570 0.215 0.000 2.439 101 I HA 0.453 4.623 4.170 -0.000 0.000 0.285 101 I C 0.019 176.253 176.117 0.196 0.000 1.021 101 I CA -0.348 61.083 61.300 0.218 0.000 1.091 101 I CB 2.039 40.188 38.000 0.249 0.000 1.242 101 I HN 0.615 nan 8.210 nan 0.000 0.439 102 G N 3.766 112.652 108.800 0.143 0.000 2.470 102 G HA2 0.761 4.721 3.960 -0.000 0.000 0.320 102 G HA3 0.761 4.721 3.960 -0.000 0.000 0.320 102 G C -0.677 174.298 174.900 0.126 0.000 1.245 102 G CA -0.667 44.496 45.100 0.104 0.000 0.935 102 G HN 0.778 nan 8.290 nan 0.000 0.476 103 G N -0.192 108.684 108.800 0.126 0.000 2.704 103 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 103 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 103 G C -2.093 172.903 174.900 0.159 0.000 1.421 103 G CA -0.695 44.498 45.100 0.155 0.000 0.870 103 G HN 0.611 nan 8.290 nan 0.000 0.492 104 Y N 0.640 120.989 120.300 0.082 0.000 2.457 104 Y HA 0.484 5.034 4.550 -0.000 0.000 0.333 104 Y C 1.531 177.428 175.900 -0.006 0.000 1.119 104 Y CA 0.038 58.166 58.100 0.047 0.000 1.143 104 Y CB 1.707 40.216 38.460 0.082 0.000 1.230 104 Y HN 0.812 nan 8.280 nan 0.000 0.469 105 K N 1.474 121.828 120.400 -0.077 0.000 3.553 105 K HA -0.448 3.872 4.320 -0.000 0.000 0.280 105 K C 0.008 176.544 176.600 -0.106 0.000 1.061 105 K CA 1.570 57.806 56.287 -0.084 0.000 1.101 105 K CB -0.743 31.696 32.500 -0.103 0.000 1.421 105 K HN 0.941 nan 8.250 nan 0.000 0.440 106 N N 0.452 119.055 118.700 -0.162 0.000 2.783 106 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 106 N C -1.182 174.154 175.510 -0.289 0.000 1.089 106 N CA 1.676 54.648 53.050 -0.131 0.000 0.690 106 N CB -0.467 38.044 38.487 0.041 0.000 0.991 106 N HN 0.421 nan 8.380 nan 0.000 0.552 107 K N -0.072 119.964 120.400 -0.605 0.000 2.477 107 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 107 K C -2.612 173.600 176.600 -0.647 0.000 0.952 107 K CA -1.420 54.592 56.287 -0.459 0.000 0.826 107 K CB 3.106 35.474 32.500 -0.219 0.000 1.331 107 K HN -0.124 nan 8.250 nan 0.000 0.437 108 P HA 0.255 nan 4.420 nan 0.000 0.284 108 P C -1.306 175.923 177.300 -0.117 0.000 1.258 108 P CA -0.362 62.677 63.100 -0.102 0.000 0.824 108 P CB 1.217 32.972 31.700 0.091 0.000 1.038 109 E N 0.844 120.989 120.200 -0.092 0.000 2.290 109 E HA 0.454 4.804 4.350 -0.000 0.000 0.274 109 E C -1.392 175.072 176.600 -0.226 0.000 0.889 109 E CA -0.836 55.444 56.400 -0.200 0.000 0.760 109 E CB 2.122 31.724 29.700 -0.163 0.000 1.206 109 E HN 0.248 nan 8.360 nan 0.000 0.419 110 L N 3.342 124.328 121.223 -0.396 0.000 2.356 110 L HA 0.517 4.857 4.340 -0.000 0.000 0.277 110 L C -1.952 174.617 176.870 -0.501 0.000 0.996 110 L CA -0.467 54.202 54.840 -0.286 0.000 0.822 110 L CB 0.820 42.776 42.059 -0.171 0.000 1.256 110 L HN 0.430 nan 8.230 nan 0.000 0.413 111 Y N 2.954 123.258 120.300 0.006 0.000 2.425 111 Y HA 0.568 5.118 4.550 -0.000 0.000 0.344 111 Y C -0.336 175.585 175.900 0.035 0.000 0.969 111 Y CA -0.522 57.584 58.100 0.010 0.000 1.052 111 Y CB 2.005 40.483 38.460 0.029 0.000 1.215 111 Y HN 0.533 nan 8.280 nan 0.000 0.451 112 Q N 3.900 123.811 119.800 0.185 0.000 2.331 112 Q HA 0.733 5.073 4.340 -0.000 0.000 0.267 112 Q C -1.696 174.428 176.000 0.206 0.000 1.006 112 Q CA -0.522 55.368 55.803 0.146 0.000 0.818 112 Q CB 1.272 29.996 28.738 -0.024 0.000 1.276 112 Q HN 0.750 nan 8.270 nan 0.000 0.450 113 I N 3.416 124.169 120.570 0.304 0.000 2.534 113 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 113 I C -0.766 175.480 176.117 0.216 0.000 1.077 113 I CA -1.029 60.399 61.300 0.213 0.000 1.051 113 I CB 1.886 39.968 38.000 0.138 0.000 1.234 113 I HN 0.653 nan 8.210 nan 0.000 0.425 114 D N 4.361 124.867 120.400 0.176 0.000 2.388 114 D HA 0.091 4.731 4.640 -0.000 0.000 0.254 114 D C 0.982 177.316 176.300 0.056 0.000 1.111 114 D CA -0.553 53.514 54.000 0.112 0.000 0.993 114 D CB 0.491 41.428 40.800 0.228 0.000 1.118 114 D HN 0.675 nan 8.370 nan 0.000 0.502 115 Y N -1.246 118.966 120.300 -0.148 0.000 2.446 115 Y HA -0.100 4.450 4.550 -0.000 0.000 0.287 115 Y C 1.316 177.151 175.900 -0.108 0.000 1.159 115 Y CA 0.783 58.790 58.100 -0.156 0.000 1.297 115 Y CB -0.419 37.958 38.460 -0.139 0.000 0.974 115 Y HN 0.207 nan 8.280 nan 0.000 0.557 116 L N 0.513 121.454 121.223 -0.469 0.000 2.446 116 L HA 0.281 4.621 4.340 -0.000 0.000 0.219 116 L C 1.755 178.498 176.870 -0.212 0.000 1.116 116 L CA 0.734 55.300 54.840 -0.456 0.000 0.844 116 L CB -0.148 41.656 42.059 -0.425 0.000 0.970 116 L HN 0.597 nan 8.230 nan 0.000 0.457 117 G N -0.023 108.701 108.800 -0.127 0.000 2.138 117 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.193 117 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.193 117 G C 0.184 175.060 174.900 -0.040 0.000 0.998 117 G CA -0.061 44.995 45.100 -0.072 0.000 0.668 117 G HN 0.199 nan 8.290 nan 0.000 0.516 118 T N 1.304 115.844 114.554 -0.023 0.000 2.727 118 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 118 T C 0.164 174.889 174.700 0.041 0.000 0.915 118 T CA 0.195 62.299 62.100 0.006 0.000 1.066 118 T CB 1.726 70.605 68.868 0.019 0.000 0.891 118 T HN 0.438 nan 8.240 nan 0.000 0.516 119 K N 2.703 123.122 120.400 0.032 0.000 2.207 119 K HA 0.753 5.073 4.320 -0.000 0.000 0.255 119 K C -1.436 175.201 176.600 0.062 0.000 0.941 119 K CA -0.771 55.551 56.287 0.058 0.000 0.825 119 K CB 1.719 34.237 32.500 0.030 0.000 1.119 119 K HN 0.396 nan 8.250 nan 0.000 0.430 120 V N 2.287 122.259 119.914 0.096 0.000 3.048 120 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 120 V C -1.692 174.459 176.094 0.096 0.000 1.214 120 V CA -0.700 61.639 62.300 0.066 0.000 0.984 120 V CB 2.143 33.965 31.823 -0.000 0.000 1.054 120 V HN 0.932 nan 8.190 nan 0.000 0.430 121 E N 4.696 124.919 120.200 0.037 0.000 2.166 121 E HA 0.734 5.084 4.350 -0.000 0.000 0.275 121 E C -1.780 174.696 176.600 -0.207 0.000 0.941 121 E CA -0.371 55.963 56.400 -0.109 0.000 0.784 121 E CB 1.641 31.277 29.700 -0.107 0.000 1.115 121 E HN 0.614 nan 8.360 nan 0.000 0.399 122 L N 3.158 124.206 121.223 -0.293 0.000 2.502 122 L HA 0.439 4.779 4.340 -0.000 0.000 0.253 122 L C -2.248 174.371 176.870 -0.419 0.000 1.070 122 L CA -1.877 52.736 54.840 -0.377 0.000 0.871 122 L CB 1.723 43.516 42.059 -0.443 0.000 1.487 122 L HN 0.309 nan 8.230 nan 0.000 0.408 123 P HA 0.010 nan 4.420 nan 0.000 0.219 123 P C -1.278 175.728 177.300 -0.490 0.000 1.154 123 P CA 1.008 63.747 63.100 -0.600 0.000 0.826 123 P CB 0.186 31.256 31.700 -1.050 0.000 0.795 124 Y N -3.759 116.292 120.300 -0.416 0.000 2.571 124 Y HA 0.810 5.360 4.550 -0.000 0.000 0.341 124 Y C -0.193 175.579 175.900 -0.213 0.000 1.076 124 Y CA -1.481 56.465 58.100 -0.256 0.000 1.029 124 Y CB 0.888 39.203 38.460 -0.241 0.000 1.308 124 Y HN -0.089 nan 8.280 nan 0.000 0.461 125 G N -0.041 108.831 108.800 0.121 0.000 2.608 125 G HA2 0.863 4.823 3.960 -0.000 0.000 0.291 125 G HA3 0.863 4.823 3.960 -0.000 0.000 0.291 125 G C -1.967 173.071 174.900 0.229 0.000 1.425 125 G CA -0.427 44.753 45.100 0.134 0.000 0.787 125 G HN 1.495 nan 8.290 nan 0.000 0.484 126 A N -0.625 122.288 122.820 0.155 0.000 2.540 126 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 126 A C -1.730 175.733 177.584 -0.201 0.000 1.083 126 A CA -0.652 51.380 52.037 -0.008 0.000 0.650 126 A CB 1.234 20.218 19.000 -0.026 0.000 1.292 126 A HN 0.912 nan 8.150 nan 0.000 0.435 127 H N -0.944 118.133 119.070 0.011 0.000 2.894 127 H HA 0.678 5.234 4.556 -0.000 0.000 0.368 127 H C 0.850 176.150 175.328 -0.047 0.000 1.181 127 H CA 0.550 56.594 56.048 -0.007 0.000 1.146 127 H CB 1.662 31.427 29.762 0.004 0.000 1.839 127 H HN 2.046 nan 8.280 nan 0.000 0.557 128 G N 0.414 109.267 108.800 0.088 0.000 2.527 128 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.268 128 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.268 128 G C 0.186 175.066 174.900 -0.033 0.000 1.175 128 G CA 0.790 45.837 45.100 -0.089 0.000 0.962 128 G HN 0.580 nan 8.290 nan 0.000 0.560 129 Y N 1.510 121.903 120.300 0.155 0.000 2.517 129 Y HA 0.217 4.767 4.550 -0.000 0.000 0.281 129 Y C 3.215 179.235 175.900 0.200 0.000 1.125 129 Y CA 1.292 59.534 58.100 0.236 0.000 1.283 129 Y CB -0.269 38.252 38.460 0.102 0.000 1.042 129 Y HN 0.379 nan 8.280 nan 0.000 0.547 130 S N 0.114 115.950 115.700 0.228 0.000 2.389 130 S HA -0.283 4.187 4.470 -0.000 0.000 0.231 130 S C 2.466 176.991 174.600 -0.125 0.000 1.052 130 S CA 1.526 59.788 58.200 0.103 0.000 1.053 130 S CB -0.964 62.223 63.200 -0.022 0.000 0.886 130 S HN 0.691 nan 8.310 nan 0.000 0.456 131 G N 0.715 109.244 108.800 -0.451 0.000 2.446 131 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 131 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 131 G C 1.108 175.477 174.900 -0.885 0.000 1.168 131 G CA 0.784 45.030 45.100 -1.423 0.000 0.771 131 G HN 0.504 nan 8.290 nan 0.000 0.551 132 F N -0.079 119.608 119.950 -0.439 0.000 2.147 132 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 132 F C 2.390 178.000 175.800 -0.317 0.000 1.084 132 F CA 1.408 59.200 58.000 -0.347 0.000 1.268 132 F CB -0.373 38.367 39.000 -0.433 0.000 1.009 132 F HN 0.189 nan 8.300 nan 0.000 0.486 133 Y N -1.249 119.096 120.300 0.075 0.000 2.389 133 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 133 Y C 2.605 178.518 175.900 0.022 0.000 1.117 133 Y CA 1.149 59.278 58.100 0.047 0.000 1.195 133 Y CB -1.058 37.423 38.460 0.036 0.000 1.076 133 Y HN 0.035 nan 8.280 nan 0.000 0.548 134 T N -3.379 111.255 114.554 0.133 0.000 3.051 134 T HA -0.013 4.337 4.350 -0.000 0.000 0.255 134 T C 1.589 176.397 174.700 0.180 0.000 1.085 134 T CA 0.253 62.421 62.100 0.113 0.000 1.109 134 T CB -0.577 68.340 68.868 0.082 0.000 0.921 134 T HN -0.005 nan 8.240 nan 0.000 0.488 135 F N 3.568 123.527 119.950 0.015 0.000 2.161 135 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 135 F C 2.971 178.745 175.800 -0.044 0.000 1.089 135 F CA 0.614 58.599 58.000 -0.024 0.000 1.282 135 F CB -1.295 37.703 39.000 -0.004 0.000 1.010 135 F HN 0.390 nan 8.300 nan 0.000 0.485 136 S N 0.129 115.938 115.700 0.181 0.000 2.383 136 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 136 S C 2.135 176.756 174.600 0.033 0.000 1.030 136 S CA 1.246 59.495 58.200 0.083 0.000 1.002 136 S CB -1.039 62.200 63.200 0.065 0.000 0.829 136 S HN 0.405 nan 8.310 nan 0.000 0.467 137 L N 0.614 121.863 121.223 0.044 0.000 2.044 137 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 137 L C 2.683 179.517 176.870 -0.060 0.000 1.075 137 L CA 0.933 55.775 54.840 0.004 0.000 0.747 137 L CB -0.605 41.499 42.059 0.074 0.000 0.903 137 L HN 0.278 nan 8.230 nan 0.000 0.435 138 L N -0.405 120.748 121.223 -0.117 0.000 1.970 138 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 138 L C 2.263 178.923 176.870 -0.350 0.000 1.071 138 L CA 1.322 55.919 54.840 -0.405 0.000 0.751 138 L CB -0.791 40.693 42.059 -0.958 0.000 0.889 138 L HN 0.240 nan 8.230 nan 0.000 0.432 139 D N -1.210 119.059 120.400 -0.218 0.000 2.172 139 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 139 D C 2.012 178.363 176.300 0.085 0.000 0.999 139 D CA 1.461 55.474 54.000 0.021 0.000 0.856 139 D CB -0.142 40.693 40.800 0.058 0.000 0.934 139 D HN 0.371 nan 8.370 nan 0.000 0.453 140 H N -0.445 118.555 119.070 -0.117 0.000 2.294 140 H HA 0.031 4.587 4.556 -0.000 0.000 0.306 140 H C 1.569 176.834 175.328 -0.106 0.000 1.065 140 H CA 1.815 57.758 56.048 -0.176 0.000 1.343 140 H CB -0.326 29.204 29.762 -0.387 0.000 1.396 140 H HN 0.324 nan 8.280 nan 0.000 0.506 141 H N -2.048 116.989 119.070 -0.055 0.000 2.551 141 H HA 0.037 4.593 4.556 -0.000 0.000 0.266 141 H C -0.073 175.234 175.328 -0.035 0.000 0.964 141 H CA -0.063 55.905 56.048 -0.134 0.000 1.180 141 H CB 0.164 29.851 29.762 -0.126 0.000 1.408 141 H HN 0.252 nan 8.280 nan 0.000 0.563 142 Y N 2.468 122.777 120.300 0.014 0.000 2.497 142 Y HA 0.116 4.666 4.550 -0.000 0.000 0.334 142 Y C -0.213 175.727 175.900 0.068 0.000 1.199 142 Y CA -0.343 57.781 58.100 0.040 0.000 1.425 142 Y CB 0.390 38.890 38.460 0.068 0.000 1.291 142 Y HN -0.006 nan 8.280 nan 0.000 0.562 143 R N 6.238 126.195 120.500 -0.905 0.000 2.548 143 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 143 R C -2.323 173.440 176.300 -0.894 0.000 1.061 143 R CA -2.119 53.600 56.100 -0.635 0.000 0.915 143 R CB 1.422 31.553 30.300 -0.281 0.000 1.210 143 R HN 0.426 nan 8.270 nan 0.000 0.442 144 P HA -0.180 nan 4.420 nan 0.000 0.216 144 P C 0.301 177.520 177.300 -0.134 0.000 1.153 144 P CA 1.411 64.402 63.100 -0.181 0.000 0.858 144 P CB 0.211 31.905 31.700 -0.011 0.000 0.789 145 D N -2.288 118.034 120.400 -0.129 0.000 2.344 145 D HA -0.004 4.636 4.640 -0.000 0.000 0.242 145 D C 0.443 176.693 176.300 -0.083 0.000 1.159 145 D CA 0.061 54.015 54.000 -0.077 0.000 0.859 145 D CB -1.018 39.750 40.800 -0.054 0.000 0.925 145 D HN 0.120 nan 8.370 nan 0.000 0.510 146 M N 0.937 120.463 119.600 -0.124 0.000 2.248 146 M HA 0.116 4.596 4.480 -0.000 0.000 0.337 146 M C 0.844 177.127 176.300 -0.029 0.000 1.121 146 M CA 0.057 55.303 55.300 -0.089 0.000 1.155 146 M CB 0.957 33.490 32.600 -0.112 0.000 1.514 146 M HN 0.158 nan 8.290 nan 0.000 0.452 147 T N -1.442 113.103 114.554 -0.015 0.000 2.847 147 T HA 0.205 4.555 4.350 -0.000 0.000 0.279 147 T C 1.018 175.730 174.700 0.020 0.000 0.984 147 T CA -0.745 61.357 62.100 0.004 0.000 0.988 147 T CB 0.950 69.819 68.868 0.002 0.000 1.040 147 T HN 0.671 nan 8.240 nan 0.000 0.528 148 T N 0.298 114.868 114.554 0.027 0.000 2.833 148 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 148 T C 1.782 176.506 174.700 0.041 0.000 1.054 148 T CA 1.631 63.753 62.100 0.036 0.000 1.135 148 T CB -0.391 68.494 68.868 0.029 0.000 0.869 148 T HN 0.757 nan 8.240 nan 0.000 0.466 149 E N 1.369 121.589 120.200 0.033 0.000 2.072 149 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 149 E C 2.178 178.804 176.600 0.043 0.000 0.985 149 E CA 1.221 57.645 56.400 0.040 0.000 0.801 149 E CB -0.144 29.571 29.700 0.026 0.000 0.750 149 E HN 0.558 nan 8.360 nan 0.000 0.452 150 E N -0.742 119.472 120.200 0.023 0.000 2.085 150 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 150 E C 2.048 178.673 176.600 0.041 0.000 0.994 150 E CA 0.978 57.386 56.400 0.013 0.000 0.801 150 E CB -0.312 29.379 29.700 -0.016 0.000 0.743 150 E HN 0.400 nan 8.360 nan 0.000 0.453 151 G N 1.372 110.206 108.800 0.057 0.000 2.402 151 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 151 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 151 G C 1.594 176.557 174.900 0.106 0.000 1.162 151 G CA 0.365 45.519 45.100 0.090 0.000 0.777 151 G HN 0.084 nan 8.290 nan 0.000 0.539 152 L N 0.389 121.679 121.223 0.111 0.000 2.131 152 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 152 L C 2.417 179.467 176.870 0.299 0.000 1.092 152 L CA 1.006 55.962 54.840 0.193 0.000 0.759 152 L CB -0.302 41.878 42.059 0.203 0.000 0.903 152 L HN 0.103 nan 8.230 nan 0.000 0.435 153 D N -0.129 120.373 120.400 0.169 0.000 2.103 153 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 153 D C 2.058 178.436 176.300 0.131 0.000 0.978 153 D CA 0.847 54.920 54.000 0.121 0.000 0.829 153 D CB -0.137 40.689 40.800 0.044 0.000 0.981 153 D HN 0.074 nan 8.370 nan 0.000 0.464 154 L N 0.982 122.274 121.223 0.115 0.000 2.079 154 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 154 L C 2.096 179.065 176.870 0.165 0.000 1.081 154 L CA 1.285 56.201 54.840 0.126 0.000 0.752 154 L CB -0.609 41.522 42.059 0.120 0.000 0.896 154 L HN 0.076 nan 8.230 nan 0.000 0.433 155 L N -0.502 120.840 121.223 0.198 0.000 1.994 155 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 155 L C 2.603 179.703 176.870 0.384 0.000 1.071 155 L CA 2.028 57.004 54.840 0.227 0.000 0.745 155 L CB -0.650 41.482 42.059 0.122 0.000 0.892 155 L HN 0.434 nan 8.230 nan 0.000 0.431 156 K N -0.096 120.626 120.400 0.536 0.000 2.001 156 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 156 K C 2.163 178.857 176.600 0.156 0.000 1.050 156 K CA 1.931 58.390 56.287 0.286 0.000 0.934 156 K CB -0.300 32.189 32.500 -0.019 0.000 0.718 156 K HN 0.107 nan 8.250 nan 0.000 0.443 157 L N 1.562 122.863 121.223 0.131 0.000 2.013 157 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 157 L C 2.316 179.264 176.870 0.130 0.000 1.073 157 L CA 1.852 56.759 54.840 0.111 0.000 0.753 157 L CB -0.853 41.280 42.059 0.123 0.000 0.890 157 L HN 0.386 nan 8.230 nan 0.000 0.432 158 C N -1.922 117.470 119.300 0.153 0.000 2.413 158 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 158 C C 2.755 177.830 174.990 0.143 0.000 1.248 158 C CA 0.950 60.051 59.018 0.139 0.000 1.742 158 C CB -0.945 26.872 27.740 0.130 0.000 2.017 158 C HN 0.500 nan 8.230 nan 0.000 0.481 159 V N 0.398 120.428 119.914 0.194 0.000 2.407 159 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 159 V C 2.463 178.673 176.094 0.193 0.000 1.055 159 V CA 1.839 64.285 62.300 0.243 0.000 1.049 159 V CB -0.752 31.284 31.823 0.355 0.000 0.662 159 V HN 0.632 nan 8.190 nan 0.000 0.455 160 Q N -0.466 119.407 119.800 0.122 0.000 2.020 160 Q HA -0.286 4.054 4.340 -0.000 0.000 0.202 160 Q C 2.358 178.394 176.000 0.059 0.000 0.982 160 Q CA 1.997 57.840 55.803 0.066 0.000 0.838 160 Q CB -0.239 28.524 28.738 0.041 0.000 0.899 160 Q HN 0.575 nan 8.270 nan 0.000 0.423 161 E N 0.984 121.225 120.200 0.069 0.000 2.097 161 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 161 E C 1.803 178.395 176.600 -0.013 0.000 1.000 161 E CA 1.203 57.633 56.400 0.049 0.000 0.804 161 E CB -0.303 29.449 29.700 0.087 0.000 0.740 161 E HN 0.296 nan 8.360 nan 0.000 0.454 162 L N 0.283 121.503 121.223 -0.005 0.000 2.046 162 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 162 L C 2.426 179.322 176.870 0.044 0.000 1.077 162 L CA 1.689 56.469 54.840 -0.101 0.000 0.747 162 L CB -0.419 41.636 42.059 -0.006 0.000 0.896 162 L HN 0.195 nan 8.230 nan 0.000 0.432 163 E N -0.258 120.019 120.200 0.127 0.000 2.268 163 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 163 E C 2.027 178.606 176.600 -0.034 0.000 0.995 163 E CA 0.759 57.166 56.400 0.011 0.000 0.836 163 E CB 0.096 29.753 29.700 -0.072 0.000 0.763 163 E HN 0.374 nan 8.360 nan 0.000 0.491 164 K N 0.680 121.063 120.400 -0.028 0.000 2.005 164 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 164 K C 1.940 178.515 176.600 -0.041 0.000 1.044 164 K CA 0.741 57.011 56.287 -0.029 0.000 0.942 164 K CB 0.324 32.820 32.500 -0.006 0.000 0.727 164 K HN -0.115 nan 8.250 nan 0.000 0.439 165 R N -0.074 120.383 120.500 -0.072 0.000 2.280 165 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 165 R C 0.642 176.859 176.300 -0.138 0.000 0.935 165 R CA 0.106 56.170 56.100 -0.061 0.000 1.033 165 R CB 0.048 30.371 30.300 0.039 0.000 0.964 165 R HN 0.318 nan 8.270 nan 0.000 0.489 166 M N 1.860 121.291 119.600 -0.282 0.000 2.180 166 M HA 0.163 4.643 4.480 -0.000 0.000 0.358 166 M C -1.449 174.818 176.300 -0.055 0.000 1.233 166 M CA -1.775 53.372 55.300 -0.254 0.000 1.114 166 M CB 1.482 33.875 32.600 -0.345 0.000 1.594 166 M HN -0.220 nan 8.290 nan 0.000 0.467 167 P HA -0.063 nan 4.420 nan 0.000 0.215 167 P C -0.184 177.129 177.300 0.022 0.000 1.153 167 P CA 1.321 64.422 63.100 0.002 0.000 0.853 167 P CB 0.219 31.918 31.700 -0.002 0.000 0.788 168 M N -0.638 118.998 119.600 0.061 0.000 2.342 168 M HA 0.159 4.639 4.480 -0.000 0.000 0.332 168 M C -0.013 176.353 176.300 0.111 0.000 1.166 168 M CA -0.582 54.767 55.300 0.082 0.000 1.086 168 M CB 0.665 33.326 32.600 0.103 0.000 1.541 168 M HN -0.267 nan 8.290 nan 0.000 0.462 169 D N 2.033 122.461 120.400 0.046 0.000 2.347 169 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 169 D C -0.153 176.164 176.300 0.028 0.000 1.149 169 D CA -0.219 53.749 54.000 -0.054 0.000 0.850 169 D CB 0.367 41.120 40.800 -0.078 0.000 1.061 169 D HN 0.423 nan 8.370 nan 0.000 0.487 170 F N 1.434 121.379 119.950 -0.007 0.000 2.693 170 F HA 0.329 4.856 4.527 -0.000 0.000 0.303 170 F C 0.971 176.775 175.800 0.005 0.000 1.097 170 F CA -0.818 57.183 58.000 0.002 0.000 1.330 170 F CB -0.024 38.979 39.000 0.005 0.000 1.067 170 F HN 0.013 nan 8.300 nan 0.000 0.565 171 K N 1.232 121.532 120.400 -0.167 0.000 3.035 171 K HA -0.160 4.160 4.320 -0.000 0.000 0.262 171 K C 0.777 177.337 176.600 -0.066 0.000 1.024 171 K CA 0.805 57.024 56.287 -0.114 0.000 0.748 171 K CB -2.069 30.423 32.500 -0.015 0.000 1.247 171 K HN 1.112 nan 8.250 nan 0.000 0.482 172 G N -1.977 106.722 108.800 -0.169 0.000 2.760 172 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 172 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 172 G C -0.181 174.891 174.900 0.288 0.000 1.359 172 G CA -0.033 45.100 45.100 0.055 0.000 0.861 172 G HN 1.052 nan 8.290 nan 0.000 0.541 173 V N -2.407 117.674 119.914 0.278 0.000 3.074 173 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 173 V C 0.346 176.522 176.094 0.137 0.000 1.117 173 V CA -1.349 61.079 62.300 0.213 0.000 1.014 173 V CB 2.100 34.040 31.823 0.195 0.000 1.057 173 V HN 1.086 nan 8.190 nan 0.000 0.438 174 I N 1.698 122.301 120.570 0.055 0.000 2.406 174 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 174 I C -0.827 175.260 176.117 -0.049 0.000 0.999 174 I CA -0.805 60.507 61.300 0.020 0.000 1.124 174 I CB 2.047 40.053 38.000 0.011 0.000 1.289 174 I HN 0.504 nan 8.210 nan 0.000 0.441 175 V N 6.827 126.690 119.914 -0.086 0.000 2.581 175 V HA 0.515 4.635 4.120 -0.000 0.000 0.303 175 V C -0.221 175.819 176.094 -0.090 0.000 1.041 175 V CA -0.779 61.418 62.300 -0.171 0.000 0.907 175 V CB 1.914 33.498 31.823 -0.397 0.000 0.994 175 V HN 0.625 nan 8.190 nan 0.000 0.442 176 K N 4.263 124.619 120.400 -0.075 0.000 2.464 176 K HA 0.698 5.018 4.320 -0.000 0.000 0.253 176 K C -1.492 175.092 176.600 -0.026 0.000 0.933 176 K CA -0.696 55.570 56.287 -0.035 0.000 0.801 176 K CB 2.941 35.432 32.500 -0.015 0.000 1.271 176 K HN 0.484 nan 8.250 nan 0.000 0.430 177 I N 1.980 122.543 120.570 -0.012 0.000 2.530 177 I HA 0.377 4.547 4.170 -0.000 0.000 0.297 177 I C -0.625 175.500 176.117 0.014 0.000 1.011 177 I CA -1.304 59.998 61.300 0.003 0.000 1.107 177 I CB 2.068 40.069 38.000 0.001 0.000 1.285 177 I HN 0.157 nan 8.210 nan 0.000 0.436 178 V N 4.995 124.933 119.914 0.041 0.000 2.407 178 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 178 V C -0.715 175.431 176.094 0.087 0.000 1.018 178 V CA -0.416 61.923 62.300 0.064 0.000 0.842 178 V CB 1.532 33.415 31.823 0.100 0.000 0.996 178 V HN 0.878 nan 8.190 nan 0.000 0.426 179 D N 3.676 124.081 120.400 0.008 0.000 2.798 179 D HA 0.247 4.887 4.640 -0.000 0.000 0.308 179 D C 0.897 176.945 176.300 -0.421 0.000 1.187 179 D CA -0.663 53.232 54.000 -0.174 0.000 1.033 179 D CB 1.249 41.959 40.800 -0.151 0.000 1.445 179 D HN 0.363 nan 8.370 nan 0.000 0.550 180 K N -0.456 119.379 120.400 -0.941 0.000 2.152 180 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 180 K C -0.074 176.443 176.600 -0.138 0.000 1.048 180 K CA 0.949 56.802 56.287 -0.724 0.000 0.933 180 K CB -0.291 31.820 32.500 -0.647 0.000 0.721 180 K HN 0.364 nan 8.250 nan 0.000 0.447 184 I N 1.694 122.207 120.570 -0.094 0.000 2.411 184 I HA 0.463 4.633 4.170 -0.000 0.000 0.284 184 I C 0.142 176.238 176.117 -0.034 0.000 1.012 184 I CA -0.659 60.614 61.300 -0.045 0.000 1.119 184 I CB 1.772 39.750 38.000 -0.037 0.000 1.261 184 I HN 0.620 nan 8.210 nan 0.000 0.448 185 R N 5.130 125.616 120.500 -0.023 0.000 2.740 185 R HA 0.574 4.914 4.340 -0.000 0.000 0.282 185 R C -0.959 175.337 176.300 -0.008 0.000 0.969 185 R CA -0.913 55.177 56.100 -0.015 0.000 0.918 185 R CB 1.850 32.141 30.300 -0.015 0.000 1.175 185 R HN 0.510 nan 8.270 nan 0.000 0.464 186 Q N 2.425 122.223 119.800 -0.002 0.000 2.331 186 Q HA 0.213 4.553 4.340 -0.000 0.000 0.257 186 Q C -0.883 175.124 176.000 0.012 0.000 0.957 186 Q CA -0.734 55.071 55.803 0.002 0.000 0.923 186 Q CB 1.618 30.361 28.738 0.007 0.000 1.212 186 Q HN 0.585 nan 8.270 nan 0.000 0.443 187 V N 6.376 126.297 119.914 0.012 0.000 2.324 187 V HA -0.071 4.049 4.120 -0.000 0.000 0.244 187 V C 1.056 177.191 176.094 0.069 0.000 1.144 187 V CA 0.485 62.810 62.300 0.041 0.000 1.158 187 V CB -0.214 31.635 31.823 0.043 0.000 1.254 187 V HN 0.896 nan 8.190 nan 0.000 0.492 188 D N 3.291 123.725 120.400 0.058 0.000 2.390 188 D HA -0.119 4.521 4.640 -0.000 0.000 0.235 188 D C 0.358 176.707 176.300 0.081 0.000 1.040 188 D CA 0.305 54.343 54.000 0.062 0.000 0.923 188 D CB 0.242 41.066 40.800 0.040 0.000 0.886 188 D HN 0.711 nan 8.370 nan 0.000 0.532 189 D N -0.427 120.037 120.400 0.108 0.000 2.683 189 D HA 0.044 4.684 4.640 -0.000 0.000 0.309 189 D C -0.526 175.887 176.300 0.187 0.000 1.238 189 D CA -0.846 53.218 54.000 0.106 0.000 0.936 189 D CB -0.532 40.308 40.800 0.068 0.000 1.001 189 D HN 0.099 nan 8.370 nan 0.000 0.505 190 F N 0.385 120.344 119.950 0.015 0.000 2.798 190 F HA 0.132 4.659 4.527 -0.000 0.000 0.328 190 F C 1.557 177.368 175.800 0.018 0.000 1.098 190 F CA -0.124 57.888 58.000 0.021 0.000 1.172 190 F CB 0.924 39.942 39.000 0.030 0.000 1.072 190 F HN -0.058 nan 8.300 nan 0.000 0.555 191 Q N 1.124 120.921 119.800 -0.004 0.000 2.331 191 Q HA 0.381 4.721 4.340 -0.000 0.000 0.203 191 Q C -0.005 175.924 176.000 -0.118 0.000 0.944 191 Q CA 0.737 56.512 55.803 -0.046 0.000 0.892 191 Q CB 0.662 29.397 28.738 -0.005 0.000 0.983 191 Q HN 0.216 nan 8.270 nan 0.000 0.482 192 A N -0.048 122.693 122.820 -0.131 0.000 2.547 192 A HA 0.542 4.862 4.320 -0.000 0.000 0.300 192 A C -1.447 176.071 177.584 -0.109 0.000 1.061 192 A CA -0.705 51.253 52.037 -0.131 0.000 0.808 192 A CB 1.070 20.025 19.000 -0.076 0.000 1.304 192 A HN 0.029 nan 8.150 nan 0.000 0.393 193 Q N 0.000 119.721 119.800 -0.131 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 193 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481