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_X 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 0.000 176.330 176.300 0.050 0.000 1.140 -1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 -1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 I N 1.054 121.547 120.570 -0.128 0.000 2.353 2 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 2 I C -0.421 175.631 176.117 -0.108 0.000 0.992 2 I CA -0.585 60.613 61.300 -0.170 0.000 1.268 2 I CB 1.178 38.931 38.000 -0.412 0.000 1.387 2 I HN 0.153 nan 8.210 nan 0.000 0.478 3 I N 7.803 128.348 120.570 -0.042 0.000 2.503 3 I HA 0.430 4.600 4.170 -0.000 0.000 0.282 3 I C -0.541 175.589 176.117 0.022 0.000 1.059 3 I CA -0.301 60.998 61.300 -0.002 0.000 1.081 3 I CB 1.467 39.510 38.000 0.071 0.000 1.210 3 I HN 0.418 nan 8.210 nan 0.000 0.450 4 L N 4.901 126.126 121.223 0.002 0.000 2.341 4 L HA 0.967 5.307 4.340 -0.000 0.000 0.267 4 L C 0.237 177.125 176.870 0.031 0.000 1.009 4 L CA -0.529 54.331 54.840 0.032 0.000 0.819 4 L CB 2.621 44.694 42.059 0.024 0.000 1.323 4 L HN 0.643 nan 8.230 nan 0.000 0.425 5 G N 1.559 110.395 108.800 0.060 0.000 2.746 5 G HA2 0.686 4.646 3.960 -0.000 0.000 0.297 5 G HA3 0.686 4.646 3.960 -0.000 0.000 0.297 5 G C -2.243 172.701 174.900 0.074 0.000 1.426 5 G CA -0.348 44.780 45.100 0.047 0.000 0.989 5 G HN 0.424 nan 8.290 nan 0.000 0.520 6 I N 0.756 121.369 120.570 0.071 0.000 2.586 6 I HA 0.656 4.826 4.170 -0.000 0.000 0.288 6 I C -0.647 175.534 176.117 0.108 0.000 1.147 6 I CA -1.136 60.235 61.300 0.117 0.000 1.047 6 I CB 1.888 39.983 38.000 0.159 0.000 1.244 6 I HN 0.624 nan 8.210 nan 0.000 0.429 7 R N 7.614 128.174 120.500 0.099 0.000 2.229 7 R HA 0.716 5.056 4.340 -0.000 0.000 0.332 7 R C -0.162 176.263 176.300 0.208 0.000 0.989 7 R CA -0.571 55.592 56.100 0.106 0.000 0.842 7 R CB 0.919 31.236 30.300 0.028 0.000 1.119 7 R HN 0.484 nan 8.270 nan 0.000 0.456 8 V N 1.284 121.299 119.914 0.168 0.000 4.410 8 V HA 0.149 4.269 4.120 -0.000 0.000 0.268 8 V C 1.311 177.468 176.094 0.105 0.000 1.081 8 V CA 0.264 62.650 62.300 0.143 0.000 0.733 8 V CB 0.125 32.002 31.823 0.090 0.000 1.170 8 V HN 0.900 nan 8.190 nan 0.000 0.374 9 Q N -0.955 118.883 119.800 0.063 0.000 2.204 9 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 9 Q C 1.301 177.360 176.000 0.097 0.000 0.946 9 Q CA 1.480 57.319 55.803 0.060 0.000 0.859 9 Q CB 0.192 28.947 28.738 0.028 0.000 0.946 9 Q HN 0.874 nan 8.270 nan 0.000 0.474 10 D N -0.048 120.412 120.400 0.101 0.000 2.431 10 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 10 D C -0.328 176.063 176.300 0.152 0.000 1.130 10 D CA 0.430 54.517 54.000 0.144 0.000 0.834 10 D CB 1.130 41.967 40.800 0.061 0.000 0.985 10 D HN 0.217 nan 8.370 nan 0.000 0.504 11 S N -1.361 114.424 115.700 0.142 0.000 2.655 11 S HA 0.555 5.025 4.470 -0.000 0.000 0.266 11 S C -1.162 173.508 174.600 0.117 0.000 1.149 11 S CA -0.793 57.485 58.200 0.130 0.000 0.818 11 S CB 2.201 65.430 63.200 0.049 0.000 1.130 11 S HN -0.184 nan 8.310 nan 0.000 0.476 12 V N 1.214 121.188 119.914 0.099 0.000 2.588 12 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 12 V C -0.923 175.201 176.094 0.050 0.000 1.042 12 V CA -0.577 61.768 62.300 0.075 0.000 0.877 12 V CB 1.379 33.246 31.823 0.072 0.000 0.996 12 V HN 0.839 nan 8.190 nan 0.000 0.425 13 I N 5.480 126.072 120.570 0.037 0.000 2.404 13 I HA 0.563 4.733 4.170 -0.000 0.000 0.293 13 I C -0.766 175.342 176.117 -0.014 0.000 0.992 13 I CA -0.521 60.779 61.300 0.000 0.000 1.149 13 I CB 1.670 39.666 38.000 -0.008 0.000 1.315 13 I HN 0.300 nan 8.210 nan 0.000 0.446 14 L N 5.434 126.632 121.223 -0.041 0.000 2.386 14 L HA 0.841 5.181 4.340 -0.000 0.000 0.271 14 L C -0.358 176.452 176.870 -0.100 0.000 0.993 14 L CA -0.713 54.101 54.840 -0.043 0.000 0.819 14 L CB 2.077 44.127 42.059 -0.015 0.000 1.294 14 L HN 0.696 nan 8.230 nan 0.000 0.414 15 A N 1.827 124.586 122.820 -0.103 0.000 2.356 15 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 15 A C -0.804 176.725 177.584 -0.092 0.000 1.075 15 A CA -0.433 51.520 52.037 -0.139 0.000 0.746 15 A CB 1.672 20.564 19.000 -0.180 0.000 1.221 15 A HN 0.586 nan 8.150 nan 0.000 0.443 16 S N 0.993 116.642 115.700 -0.085 0.000 2.571 16 S HA 0.581 5.051 4.470 -0.000 0.000 0.284 16 S C 0.063 174.636 174.600 -0.045 0.000 1.128 16 S CA -0.577 57.570 58.200 -0.088 0.000 0.970 16 S CB 1.677 64.801 63.200 -0.126 0.000 1.039 16 S HN 1.111 nan 8.310 nan 0.000 0.485 17 S N 2.201 117.870 115.700 -0.052 0.000 2.566 17 S HA 0.191 4.661 4.470 -0.000 0.000 0.280 17 S C 0.387 175.037 174.600 0.083 0.000 1.343 17 S CA -0.477 57.764 58.200 0.069 0.000 1.036 17 S CB 0.382 63.610 63.200 0.047 0.000 0.866 17 S HN 0.713 nan 8.310 nan 0.000 0.526 18 K N 0.354 120.841 120.400 0.144 0.000 2.397 18 K HA 0.308 4.628 4.320 -0.000 0.000 0.202 18 K C 0.105 176.753 176.600 0.080 0.000 1.022 18 K CA -0.030 56.309 56.287 0.086 0.000 1.141 18 K CB 0.444 32.993 32.500 0.082 0.000 0.857 18 K HN 0.696 nan 8.250 nan 0.000 0.514 19 A N 1.035 123.917 122.820 0.103 0.000 2.330 19 A HA 0.531 4.851 4.320 -0.000 0.000 0.327 19 A C -0.587 177.038 177.584 0.069 0.000 1.155 19 A CA -0.518 51.569 52.037 0.084 0.000 0.803 19 A CB 1.264 20.327 19.000 0.104 0.000 1.208 19 A HN 0.006 nan 8.150 nan 0.000 0.477 20 V N 2.849 122.796 119.914 0.055 0.000 2.376 20 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 20 V C -0.194 175.927 176.094 0.045 0.000 1.015 20 V CA -0.248 62.083 62.300 0.051 0.000 0.834 20 V CB 1.618 33.471 31.823 0.050 0.000 1.001 20 V HN 0.961 nan 8.190 nan 0.000 0.428 21 T N 5.792 120.373 114.554 0.046 0.000 2.794 21 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 21 T C -0.235 174.486 174.700 0.035 0.000 0.987 21 T CA -0.752 61.372 62.100 0.039 0.000 0.993 21 T CB 1.175 70.068 68.868 0.042 0.000 0.939 21 T HN 0.327 nan 8.240 nan 0.000 0.449 22 R N 2.337 122.854 120.500 0.029 0.000 2.412 22 R HA 0.596 4.936 4.340 -0.000 0.000 0.304 22 R C 0.970 177.283 176.300 0.021 0.000 1.066 22 R CA -0.129 55.986 56.100 0.026 0.000 0.923 22 R CB 0.584 30.899 30.300 0.026 0.000 1.156 22 R HN 1.050 nan 8.270 nan 0.000 0.513 23 G N 3.081 111.894 108.800 0.020 0.000 2.595 23 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.297 23 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.297 23 G C 0.807 175.717 174.900 0.016 0.000 1.181 23 G CA 0.292 45.402 45.100 0.017 0.000 0.963 23 G HN 0.548 nan 8.290 nan 0.000 0.541 24 I N 1.175 121.753 120.570 0.014 0.000 3.030 24 I HA 0.336 4.506 4.170 -0.000 0.000 0.270 24 I C 0.742 176.866 176.117 0.012 0.000 1.211 24 I CA 1.396 62.703 61.300 0.012 0.000 1.479 24 I CB -0.087 37.918 38.000 0.009 0.000 1.105 24 I HN 0.331 nan 8.210 nan 0.000 0.447 25 S N -0.110 115.598 115.700 0.013 0.000 2.648 25 S HA 0.474 4.944 4.470 -0.000 0.000 0.305 25 S C -0.555 174.056 174.600 0.017 0.000 1.094 25 S CA -0.519 57.688 58.200 0.013 0.000 0.983 25 S CB 2.554 65.761 63.200 0.012 0.000 1.101 25 S HN -0.071 nan 8.310 nan 0.000 0.514 26 V N 3.138 123.062 119.914 0.016 0.000 2.348 26 V HA 0.225 4.345 4.120 -0.000 0.000 0.270 26 V C 0.886 176.992 176.094 0.019 0.000 1.037 26 V CA -0.099 62.212 62.300 0.020 0.000 0.872 26 V CB 0.544 32.377 31.823 0.016 0.000 1.002 26 V HN 0.796 nan 8.190 nan 0.000 0.464 27 L N 3.399 124.637 121.223 0.024 0.000 2.072 27 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 27 L C 1.183 178.067 176.870 0.024 0.000 1.079 27 L CA 1.296 56.150 54.840 0.024 0.000 0.752 27 L CB 0.029 42.104 42.059 0.027 0.000 0.906 27 L HN 0.488 nan 8.230 nan 0.000 0.436 28 K N -0.199 120.218 120.400 0.028 0.000 2.498 28 K HA 0.129 4.449 4.320 -0.000 0.000 0.254 28 K C -1.153 175.466 176.600 0.031 0.000 0.933 28 K CA -0.423 55.881 56.287 0.029 0.000 0.806 28 K CB 1.717 34.237 32.500 0.033 0.000 1.301 28 K HN -0.090 nan 8.250 nan 0.000 0.432 29 D N 0.666 121.082 120.400 0.027 0.000 2.538 29 D HA 0.029 4.669 4.640 -0.000 0.000 0.231 29 D C -0.337 175.982 176.300 0.032 0.000 1.229 29 D CA -0.224 53.792 54.000 0.028 0.000 0.828 29 D CB 0.357 41.166 40.800 0.015 0.000 1.035 29 D HN 0.289 nan 8.370 nan 0.000 0.495 30 S N -1.013 114.707 115.700 0.033 0.000 2.701 30 S HA 0.228 4.698 4.470 -0.000 0.000 0.228 30 S C -0.732 173.887 174.600 0.032 0.000 0.948 30 S CA -0.900 57.319 58.200 0.033 0.000 1.129 30 S CB 0.114 63.331 63.200 0.028 0.000 1.352 30 S HN -0.008 nan 8.310 nan 0.000 0.446 31 D N 1.657 122.076 120.400 0.033 0.000 2.225 31 D HA 0.446 5.086 4.640 -0.000 0.000 0.249 31 D C -1.046 175.257 176.300 0.006 0.000 1.052 31 D CA 0.230 54.246 54.000 0.028 0.000 0.909 31 D CB 1.198 42.018 40.800 0.033 0.000 1.186 31 D HN 0.183 nan 8.370 nan 0.000 0.431 32 D N 2.152 122.555 120.400 0.005 0.000 2.414 32 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 32 D C -0.622 175.623 176.300 -0.092 0.000 1.070 32 D CA -0.422 53.562 54.000 -0.027 0.000 0.839 32 D CB 0.798 41.604 40.800 0.009 0.000 1.079 32 D HN 0.263 nan 8.370 nan 0.000 0.521 33 K N 2.081 122.322 120.400 -0.265 0.000 3.129 33 K HA 0.205 4.525 4.320 -0.000 0.000 0.241 33 K C -0.046 175.915 176.600 -1.064 0.000 1.239 33 K CA -0.176 55.658 56.287 -0.755 0.000 1.239 33 K CB 0.729 32.867 32.500 -0.604 0.000 1.347 33 K HN 0.175 nan 8.250 nan 0.000 0.435 34 T N -0.191 114.136 114.554 -0.378 0.000 2.889 34 T HA 0.406 4.756 4.350 -0.000 0.000 0.315 34 T C -1.721 173.139 174.700 0.267 0.000 1.291 34 T CA -0.889 61.216 62.100 0.009 0.000 1.028 34 T CB 1.118 69.965 68.868 -0.034 0.000 1.235 34 T HN 0.069 nan 8.240 nan 0.000 0.491 35 R N 2.343 123.022 120.500 0.299 0.000 2.686 35 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 35 R C -0.856 175.511 176.300 0.111 0.000 0.978 35 R CA -0.795 55.414 56.100 0.182 0.000 0.897 35 R CB 1.929 32.320 30.300 0.151 0.000 1.192 35 R HN 0.732 nan 8.270 nan 0.000 0.457 36 Q N 3.306 123.145 119.800 0.065 0.000 2.314 36 Q HA 0.198 4.538 4.340 -0.000 0.000 0.257 36 Q C 0.513 176.528 176.000 0.025 0.000 0.975 36 Q CA -0.112 55.714 55.803 0.038 0.000 0.933 36 Q CB 0.879 29.626 28.738 0.015 0.000 1.195 36 Q HN 0.595 nan 8.270 nan 0.000 0.426 37 L N 2.044 123.283 121.223 0.027 0.000 2.034 37 L HA 0.009 4.349 4.340 -0.000 0.000 0.203 37 L C 1.065 177.931 176.870 -0.008 0.000 1.074 37 L CA 0.711 55.554 54.840 0.005 0.000 0.748 37 L CB -0.375 41.691 42.059 0.012 0.000 0.905 37 L HN 0.610 nan 8.230 nan 0.000 0.439 38 S N -2.084 113.616 115.700 0.000 0.000 2.704 38 S HA 0.405 4.875 4.470 -0.000 0.000 0.296 38 S C -2.208 172.380 174.600 -0.021 0.000 1.138 38 S CA -1.285 56.912 58.200 -0.005 0.000 0.875 38 S CB 1.496 64.699 63.200 0.004 0.000 1.151 38 S HN -0.120 nan 8.310 nan 0.000 0.500 39 P HA -0.061 nan 4.420 nan 0.000 0.229 39 P C -0.009 177.087 177.300 -0.340 0.000 1.150 39 P CA 1.329 64.311 63.100 -0.197 0.000 0.765 39 P CB -0.360 31.193 31.700 -0.244 0.000 0.783 40 H N -2.416 116.666 119.070 0.020 0.000 2.767 40 H HA 0.327 4.883 4.556 -0.000 0.000 0.260 40 H C -0.295 175.070 175.328 0.062 0.000 1.172 40 H CA -0.005 56.074 56.048 0.051 0.000 1.048 40 H CB 0.757 30.564 29.762 0.073 0.000 1.697 40 H HN -0.094 nan 8.280 nan 0.000 0.606 41 T N 1.171 115.794 114.554 0.116 0.000 2.993 41 T HA 0.422 4.772 4.350 -0.000 0.000 0.312 41 T C -1.557 173.188 174.700 0.075 0.000 1.115 41 T CA -0.554 61.606 62.100 0.101 0.000 1.027 41 T CB 2.177 71.093 68.868 0.080 0.000 1.116 41 T HN -0.020 nan 8.240 nan 0.000 0.464 42 L N 2.825 124.101 121.223 0.088 0.000 2.371 42 L HA 0.850 5.190 4.340 -0.000 0.000 0.262 42 L C -1.308 175.628 176.870 0.110 0.000 1.006 42 L CA -0.832 54.058 54.840 0.083 0.000 0.818 42 L CB 2.083 44.183 42.059 0.068 0.000 1.354 42 L HN 0.778 nan 8.230 nan 0.000 0.415 43 M N 2.619 122.299 119.600 0.133 0.000 2.326 43 M HA 0.600 5.080 4.480 -0.000 0.000 0.292 43 M C -1.206 175.232 176.300 0.230 0.000 1.081 43 M CA -0.325 55.084 55.300 0.181 0.000 0.919 43 M CB 1.981 34.696 32.600 0.192 0.000 1.634 43 M HN 0.782 nan 8.290 nan 0.000 0.451 44 S N 3.557 119.368 115.700 0.185 0.000 2.578 44 S HA 0.914 5.384 4.470 -0.000 0.000 0.301 44 S C -0.892 173.810 174.600 0.169 0.000 1.091 44 S CA -0.650 57.582 58.200 0.053 0.000 1.032 44 S CB 1.400 64.581 63.200 -0.032 0.000 1.064 44 S HN 0.613 nan 8.310 nan 0.000 0.508 45 F N -1.579 118.410 119.950 0.066 0.000 2.619 45 F HA 0.952 5.479 4.527 -0.000 0.000 0.308 45 F C -0.689 175.123 175.800 0.019 0.000 1.097 45 F CA -1.281 56.748 58.000 0.049 0.000 0.953 45 F CB 1.243 40.288 39.000 0.074 0.000 1.287 45 F HN 0.912 nan 8.300 nan 0.000 0.446 46 A N 1.265 124.182 122.820 0.161 0.000 2.520 46 A HA 0.993 5.313 4.320 -0.000 0.000 0.298 46 A C -0.322 177.278 177.584 0.026 0.000 1.051 46 A CA -0.151 51.929 52.037 0.072 0.000 0.690 46 A CB 1.304 20.305 19.000 0.002 0.000 1.281 46 A HN 2.277 nan 8.150 nan 0.000 0.402 47 G N 0.256 109.073 108.800 0.028 0.000 2.441 47 G HA2 0.440 4.400 3.960 -0.000 0.000 0.222 47 G HA3 0.440 4.400 3.960 -0.000 0.000 0.222 47 G C -0.755 174.146 174.900 0.001 0.000 1.254 47 G CA -0.010 45.073 45.100 -0.028 0.000 0.959 47 G HN 1.130 nan 8.290 nan 0.000 0.474 48 E N 0.960 121.154 120.200 -0.010 0.000 2.413 48 E HA 0.531 4.881 4.350 -0.000 0.000 0.263 48 E C 1.528 178.152 176.600 0.041 0.000 1.015 48 E CA 1.119 57.525 56.400 0.009 0.000 0.916 48 E CB 1.098 30.799 29.700 0.003 0.000 0.947 48 E HN 1.274 nan 8.360 nan 0.000 0.440 49 A N 4.250 127.093 122.820 0.040 0.000 1.891 49 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 49 A C 1.971 179.593 177.584 0.063 0.000 1.394 49 A CA 2.741 54.809 52.037 0.052 0.000 0.730 49 A CB -1.813 17.211 19.000 0.040 0.000 0.845 49 A HN 0.823 nan 8.150 nan 0.000 0.471 50 G N -1.513 107.321 108.800 0.057 0.000 2.396 50 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.214 50 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.214 50 G C 1.040 175.988 174.900 0.079 0.000 1.166 50 G CA 1.218 46.356 45.100 0.064 0.000 0.793 50 G HN 0.493 nan 8.290 nan 0.000 0.533 51 D N 0.266 120.729 120.400 0.106 0.000 2.172 51 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 51 D C 2.430 178.768 176.300 0.064 0.000 0.999 51 D CA 1.466 55.567 54.000 0.169 0.000 0.856 51 D CB -0.678 40.235 40.800 0.189 0.000 0.934 51 D HN 0.225 nan 8.370 nan 0.000 0.453 52 T N -0.170 114.412 114.554 0.046 0.000 2.544 52 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 52 T C 2.054 176.636 174.700 -0.196 0.000 1.096 52 T CA 1.863 63.977 62.100 0.023 0.000 1.181 52 T CB -0.473 68.499 68.868 0.174 0.000 0.864 52 T HN -0.057 nan 8.240 nan 0.000 0.415 53 V N 1.818 121.663 119.914 -0.114 0.000 2.307 53 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 53 V C 2.861 178.854 176.094 -0.170 0.000 1.045 53 V CA 1.621 63.802 62.300 -0.199 0.000 1.024 53 V CB -0.669 31.146 31.823 -0.014 0.000 0.651 53 V HN 0.471 nan 8.190 nan 0.000 0.449 54 Q N -0.764 118.999 119.800 -0.062 0.000 2.045 54 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 54 Q C 2.156 178.096 176.000 -0.101 0.000 0.991 54 Q CA 2.378 58.163 55.803 -0.031 0.000 0.851 54 Q CB -0.617 28.157 28.738 0.061 0.000 0.911 54 Q HN 0.685 nan 8.270 nan 0.000 0.418 55 F N 0.888 120.612 119.950 -0.377 0.000 2.075 55 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 55 F C 2.283 177.910 175.800 -0.289 0.000 1.113 55 F CA 1.488 59.187 58.000 -0.501 0.000 1.218 55 F CB -0.248 38.401 39.000 -0.586 0.000 0.984 55 F HN 0.089 nan 8.300 nan 0.000 0.472 56 A N 0.390 123.023 122.820 -0.311 0.000 1.859 56 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 56 A C 2.067 179.484 177.584 -0.280 0.000 1.198 56 A CA 2.230 54.015 52.037 -0.421 0.000 0.629 56 A CB -1.184 17.312 19.000 -0.840 0.000 0.830 56 A HN 0.586 nan 8.150 nan 0.000 0.446 57 E N -1.816 118.264 120.200 -0.201 0.000 2.085 57 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 57 E C 1.927 178.486 176.600 -0.067 0.000 0.994 57 E CA 1.595 57.936 56.400 -0.098 0.000 0.801 57 E CB -0.384 29.287 29.700 -0.049 0.000 0.743 57 E HN 0.787 nan 8.360 nan 0.000 0.453 58 Y N 1.678 121.842 120.300 -0.226 0.000 2.128 58 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 58 Y C 2.063 177.835 175.900 -0.213 0.000 1.154 58 Y CA 1.390 59.368 58.100 -0.204 0.000 1.149 58 Y CB -0.154 38.151 38.460 -0.259 0.000 0.976 58 Y HN -0.037 nan 8.280 nan 0.000 0.505 59 I N 0.746 121.100 120.570 -0.360 0.000 2.226 59 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 59 I C 2.466 178.468 176.117 -0.191 0.000 1.100 59 I CA 1.811 62.905 61.300 -0.343 0.000 1.374 59 I CB -1.459 36.295 38.000 -0.411 0.000 1.057 59 I HN 0.446 nan 8.210 nan 0.000 0.413 60 Q N 0.981 120.687 119.800 -0.157 0.000 1.985 60 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 60 Q C 2.375 178.315 176.000 -0.101 0.000 0.996 60 Q CA 2.676 58.423 55.803 -0.094 0.000 0.851 60 Q CB -0.123 28.577 28.738 -0.063 0.000 0.921 60 Q HN 0.455 nan 8.270 nan 0.000 0.418 61 A N 0.966 123.723 122.820 -0.106 0.000 1.881 61 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 61 A C 1.789 179.297 177.584 -0.127 0.000 1.215 61 A CA 2.354 54.334 52.037 -0.095 0.000 0.648 61 A CB -1.300 17.652 19.000 -0.079 0.000 0.832 61 A HN 0.627 nan 8.150 nan 0.000 0.455 62 N N -0.406 118.168 118.700 -0.210 0.000 2.205 62 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 62 N C 1.420 176.802 175.510 -0.213 0.000 1.015 62 N CA 1.473 54.389 53.050 -0.224 0.000 0.862 62 N CB -0.174 38.143 38.487 -0.284 0.000 0.986 62 N HN 0.467 nan 8.380 nan 0.000 0.429 63 I N 0.741 121.204 120.570 -0.179 0.000 2.333 63 I HA -0.126 4.044 4.170 -0.000 0.000 0.246 63 I C 1.940 178.016 176.117 -0.069 0.000 1.106 63 I CA 1.054 62.256 61.300 -0.164 0.000 1.411 63 I CB -1.075 36.850 38.000 -0.125 0.000 1.082 63 I HN 0.265 nan 8.210 nan 0.000 0.420 64 Q N 0.205 119.971 119.800 -0.057 0.000 2.135 64 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 64 Q C 2.282 178.277 176.000 -0.008 0.000 0.981 64 Q CA 1.334 57.123 55.803 -0.024 0.000 0.856 64 Q CB -0.197 28.524 28.738 -0.028 0.000 0.902 64 Q HN 0.319 nan 8.270 nan 0.000 0.425 65 L N -0.468 120.741 121.223 -0.024 0.000 2.056 65 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 65 L C 2.108 178.983 176.870 0.010 0.000 1.078 65 L CA 1.647 56.475 54.840 -0.020 0.000 0.749 65 L CB -0.535 41.497 42.059 -0.044 0.000 0.901 65 L HN 0.184 nan 8.230 nan 0.000 0.433 66 Y N -0.610 119.614 120.300 -0.126 0.000 2.181 66 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 66 Y C 2.650 178.517 175.900 -0.055 0.000 1.146 66 Y CA 1.895 59.928 58.100 -0.111 0.000 1.164 66 Y CB -0.146 38.215 38.460 -0.165 0.000 0.982 66 Y HN 0.219 nan 8.280 nan 0.000 0.515 67 S N 0.472 116.299 115.700 0.212 0.000 2.374 67 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 67 S C 1.954 176.595 174.600 0.068 0.000 1.037 67 S CA 1.742 60.030 58.200 0.147 0.000 1.024 67 S CB -0.436 62.810 63.200 0.077 0.000 0.861 67 S HN 0.464 nan 8.310 nan 0.000 0.456 68 I N 0.702 121.285 120.570 0.022 0.000 2.162 68 I HA -0.135 4.035 4.170 -0.000 0.000 0.238 68 I C 2.737 178.830 176.117 -0.040 0.000 1.076 68 I CA 0.983 62.280 61.300 -0.006 0.000 1.353 68 I CB -0.309 37.683 38.000 -0.012 0.000 1.063 68 I HN 0.216 nan 8.210 nan 0.000 0.408 69 R N 0.864 121.314 120.500 -0.084 0.000 2.119 69 R HA -0.252 4.088 4.340 -0.000 0.000 0.246 69 R C 1.594 177.797 176.300 -0.162 0.000 1.146 69 R CA 1.972 57.990 56.100 -0.136 0.000 0.962 69 R CB 0.015 30.196 30.300 -0.199 0.000 0.863 69 R HN 0.234 nan 8.270 nan 0.000 0.442 70 E N -0.307 119.778 120.200 -0.191 0.000 2.476 70 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 70 E C -0.483 176.118 176.600 0.002 0.000 1.021 70 E CA 0.450 56.761 56.400 -0.148 0.000 0.907 70 E CB 0.399 29.936 29.700 -0.272 0.000 0.974 70 E HN 0.329 nan 8.360 nan 0.000 0.489 71 D N -0.660 119.767 120.400 0.045 0.000 2.723 71 D HA -0.274 4.366 4.640 -0.000 0.000 0.236 71 D C -1.301 175.129 176.300 0.216 0.000 1.138 71 D CA 0.649 54.703 54.000 0.091 0.000 0.676 71 D CB -1.028 39.801 40.800 0.049 0.000 1.069 71 D HN 0.206 nan 8.370 nan 0.000 0.430 72 Y N -0.266 120.070 120.300 0.060 0.000 2.581 72 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 72 Y C -1.187 174.786 175.900 0.120 0.000 1.108 72 Y CA -1.225 56.928 58.100 0.089 0.000 1.033 72 Y CB 1.579 40.104 38.460 0.109 0.000 1.318 72 Y HN 0.012 nan 8.280 nan 0.000 0.459 73 E N 5.203 125.240 120.200 -0.272 0.000 2.114 73 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 73 E C -1.157 175.233 176.600 -0.349 0.000 0.896 73 E CA -0.514 55.764 56.400 -0.202 0.000 0.750 73 E CB 0.756 30.382 29.700 -0.123 0.000 1.121 73 E HN 0.735 nan 8.360 nan 0.000 0.413 74 L N 3.111 124.203 121.223 -0.218 0.000 2.499 74 L HA -0.009 4.331 4.340 -0.000 0.000 0.281 74 L C 0.786 177.545 176.870 -0.186 0.000 1.234 74 L CA 0.137 54.834 54.840 -0.238 0.000 0.839 74 L CB 0.484 42.318 42.059 -0.375 0.000 1.104 74 L HN 0.637 nan 8.230 nan 0.000 0.500 75 S N 1.750 117.367 115.700 -0.139 0.000 2.593 75 S HA 0.182 4.652 4.470 -0.000 0.000 0.269 75 S C -1.909 172.656 174.600 -0.059 0.000 1.334 75 S CA -1.177 56.967 58.200 -0.092 0.000 1.015 75 S CB 0.908 64.075 63.200 -0.055 0.000 0.912 75 S HN 0.410 nan 8.310 nan 0.000 0.541 76 P HA -0.151 nan 4.420 nan 0.000 0.215 76 P C 1.881 179.177 177.300 -0.006 0.000 1.153 76 P CA 0.951 64.092 63.100 0.068 0.000 0.853 76 P CB 0.006 31.815 31.700 0.182 0.000 0.788 77 Q N -0.302 119.513 119.800 0.025 0.000 2.112 77 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 77 Q C 1.989 177.875 176.000 -0.191 0.000 0.987 77 Q CA 2.330 58.056 55.803 -0.129 0.000 0.858 77 Q CB -0.865 27.889 28.738 0.026 0.000 0.905 77 Q HN 0.111 nan 8.270 nan 0.000 0.420 78 A N -0.190 122.562 122.820 -0.115 0.000 1.841 78 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 78 A C 2.379 179.894 177.584 -0.115 0.000 1.195 78 A CA 1.662 53.630 52.037 -0.116 0.000 0.611 78 A CB -0.946 17.970 19.000 -0.140 0.000 0.835 78 A HN 0.241 nan 8.150 nan 0.000 0.443 79 V N 1.257 121.097 119.914 -0.122 0.000 2.317 79 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 79 V C 3.024 179.108 176.094 -0.016 0.000 1.065 79 V CA 2.636 64.898 62.300 -0.064 0.000 1.049 79 V CB -1.082 30.709 31.823 -0.054 0.000 0.651 79 V HN 0.845 nan 8.190 nan 0.000 0.450 80 S N -0.905 114.699 115.700 -0.159 0.000 2.395 80 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 80 S C 2.004 176.507 174.600 -0.161 0.000 1.027 80 S CA 1.390 59.453 58.200 -0.227 0.000 0.965 80 S CB -0.347 62.460 63.200 -0.654 0.000 0.812 80 S HN 0.497 nan 8.310 nan 0.000 0.482 81 S N 1.062 116.672 115.700 -0.149 0.000 2.423 81 S HA 0.086 4.556 4.470 -0.000 0.000 0.231 81 S C 1.244 175.857 174.600 0.022 0.000 1.014 81 S CA 1.034 59.194 58.200 -0.068 0.000 0.965 81 S CB -0.596 62.576 63.200 -0.047 0.000 0.785 81 S HN 0.648 nan 8.310 nan 0.000 0.495 82 F N 2.033 121.922 119.950 -0.103 0.000 2.113 82 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 82 F C 2.097 177.881 175.800 -0.026 0.000 1.103 82 F CA 1.049 59.005 58.000 -0.072 0.000 1.248 82 F CB -0.222 38.709 39.000 -0.114 0.000 0.999 82 F HN -0.048 nan 8.300 nan 0.000 0.475 83 V N 1.409 121.244 119.914 -0.131 0.000 2.295 83 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 83 V C 2.554 178.618 176.094 -0.050 0.000 1.049 83 V CA 2.252 64.472 62.300 -0.134 0.000 1.024 83 V CB -0.850 30.996 31.823 0.038 0.000 0.648 83 V HN 0.355 nan 8.190 nan 0.000 0.447 84 R N -0.082 120.395 120.500 -0.039 0.000 2.096 84 R HA -0.281 4.059 4.340 -0.000 0.000 0.240 84 R C 2.426 178.702 176.300 -0.040 0.000 1.139 84 R CA 2.428 58.515 56.100 -0.022 0.000 0.952 84 R CB -0.363 29.922 30.300 -0.025 0.000 0.854 84 R HN 0.630 nan 8.270 nan 0.000 0.436 85 Q N -0.071 119.685 119.800 -0.073 0.000 2.096 85 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 85 Q C 1.810 177.768 176.000 -0.070 0.000 0.982 85 Q CA 1.714 57.478 55.803 -0.065 0.000 0.850 85 Q CB 0.081 28.788 28.738 -0.051 0.000 0.901 85 Q HN 0.356 nan 8.270 nan 0.000 0.422 86 E N 0.336 120.449 120.200 -0.145 0.000 2.085 86 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 86 E C 2.111 178.779 176.600 0.114 0.000 0.994 86 E CA 0.962 57.350 56.400 -0.019 0.000 0.801 86 E CB -0.177 29.484 29.700 -0.065 0.000 0.743 86 E HN 0.449 nan 8.360 nan 0.000 0.453 87 L N 0.296 121.569 121.223 0.083 0.000 2.044 87 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 87 L C 2.533 179.386 176.870 -0.028 0.000 1.075 87 L CA 1.034 55.872 54.840 -0.004 0.000 0.747 87 L CB -0.555 41.462 42.059 -0.070 0.000 0.903 87 L HN 0.038 nan 8.230 nan 0.000 0.435 88 A N -0.362 122.438 122.820 -0.034 0.000 2.084 88 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 88 A C 1.402 178.966 177.584 -0.034 0.000 1.161 88 A CA 1.156 53.164 52.037 -0.047 0.000 0.653 88 A CB -0.474 18.504 19.000 -0.037 0.000 0.802 88 A HN 0.256 nan 8.150 nan 0.000 0.457 89 K N -0.040 120.356 120.400 -0.007 0.000 2.111 89 K HA 0.268 4.588 4.320 -0.000 0.000 0.249 89 K C 0.126 176.724 176.600 -0.004 0.000 1.157 89 K CA -0.292 55.998 56.287 0.004 0.000 1.048 89 K CB -0.175 32.343 32.500 0.031 0.000 1.498 89 K HN 0.389 nan 8.250 nan 0.000 0.344 90 R N 0.356 120.816 120.500 -0.068 0.000 3.627 90 R HA -0.208 4.132 4.340 -0.000 0.000 0.281 90 R C 0.146 176.415 176.300 -0.051 0.000 1.140 90 R CA 0.856 56.923 56.100 -0.054 0.000 0.761 90 R CB -1.705 28.569 30.300 -0.044 0.000 1.181 90 R HN 0.682 nan 8.270 nan 0.000 0.472 91 S N -1.729 113.932 115.700 -0.065 0.000 2.647 91 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 91 S C 1.074 175.629 174.600 -0.075 0.000 1.134 91 S CA -0.320 57.836 58.200 -0.074 0.000 1.027 91 S CB 1.577 64.713 63.200 -0.107 0.000 1.180 91 S HN 0.404 nan 8.310 nan 0.000 0.521 92 R N 0.335 120.784 120.500 -0.084 0.000 2.062 92 R HA 0.133 4.473 4.340 -0.000 0.000 0.229 92 R C 0.814 177.062 176.300 -0.086 0.000 1.128 92 R CA 0.930 56.985 56.100 -0.075 0.000 0.960 92 R CB 0.017 30.273 30.300 -0.072 0.000 0.855 92 R HN 0.677 nan 8.270 nan 0.000 0.432 93 R N 0.926 121.350 120.500 -0.128 0.000 2.575 93 R HA 0.339 4.679 4.340 -0.000 0.000 0.292 93 R C -2.702 173.475 176.300 -0.206 0.000 1.246 93 R CA -1.956 54.062 56.100 -0.135 0.000 0.973 93 R CB 1.780 32.002 30.300 -0.130 0.000 1.187 93 R HN 0.083 nan 8.270 nan 0.000 0.478 94 P HA 0.013 nan 4.420 nan 0.000 0.268 94 P C -1.088 176.146 177.300 -0.109 0.000 1.204 94 P CA 0.056 63.076 63.100 -0.134 0.000 0.768 94 P CB 0.319 31.997 31.700 -0.035 0.000 0.842 95 Y N 1.442 121.700 120.300 -0.070 0.000 2.465 95 Y HA 0.057 4.607 4.550 -0.000 0.000 0.331 95 Y C 1.354 177.202 175.900 -0.087 0.000 1.102 95 Y CA 0.472 58.507 58.100 -0.107 0.000 1.358 95 Y CB 0.288 38.616 38.460 -0.220 0.000 1.213 95 Y HN 0.251 nan 8.280 nan 0.000 0.525 96 Q N 4.045 123.896 119.800 0.085 0.000 2.673 96 Q HA 0.383 4.723 4.340 -0.000 0.000 0.224 96 Q C -1.072 174.896 176.000 -0.053 0.000 1.226 96 Q CA -0.262 55.555 55.803 0.022 0.000 1.019 96 Q CB 0.760 29.472 28.738 -0.044 0.000 1.312 96 Q HN 0.395 nan 8.270 nan 0.000 0.566 97 V N 1.672 121.535 119.914 -0.084 0.000 2.925 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 97 V C -0.421 175.568 176.094 -0.174 0.000 1.104 97 V CA -0.965 61.241 62.300 -0.157 0.000 0.954 97 V CB 2.562 34.205 31.823 -0.301 0.000 1.022 97 V HN 0.567 nan 8.190 nan 0.000 0.427 98 N N 1.593 120.185 118.700 -0.180 0.000 2.238 98 N HA 0.810 5.550 4.740 -0.000 0.000 0.302 98 N C -1.186 174.214 175.510 -0.183 0.000 1.072 98 N CA -0.299 52.538 53.050 -0.356 0.000 0.792 98 N CB 2.917 40.951 38.487 -0.756 0.000 1.425 98 N HN 0.644 nan 8.380 nan 0.000 0.478 99 V N -1.270 118.602 119.914 -0.070 0.000 3.159 99 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 99 V C -0.994 175.284 176.094 0.306 0.000 1.190 99 V CA -0.929 61.479 62.300 0.180 0.000 1.037 99 V CB 2.397 34.369 31.823 0.249 0.000 1.060 99 V HN 0.441 nan 8.190 nan 0.000 0.437 100 L N 2.460 123.844 121.223 0.268 0.000 2.365 100 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 100 L C -1.049 175.939 176.870 0.197 0.000 1.000 100 L CA -0.543 54.433 54.840 0.226 0.000 0.819 100 L CB 2.087 44.246 42.059 0.167 0.000 1.284 100 L HN 0.603 nan 8.230 nan 0.000 0.418 101 I N 2.334 123.029 120.570 0.209 0.000 2.439 101 I HA 0.397 4.567 4.170 -0.000 0.000 0.283 101 I C 0.165 176.402 176.117 0.200 0.000 1.023 101 I CA -0.331 61.093 61.300 0.206 0.000 1.100 101 I CB 1.955 40.087 38.000 0.221 0.000 1.238 101 I HN 0.614 nan 8.210 nan 0.000 0.445 102 G N 3.935 112.820 108.800 0.141 0.000 2.417 102 G HA2 0.735 4.695 3.960 -0.000 0.000 0.320 102 G HA3 0.735 4.695 3.960 -0.000 0.000 0.320 102 G C -0.552 174.424 174.900 0.128 0.000 1.204 102 G CA -0.589 44.578 45.100 0.111 0.000 0.923 102 G HN 0.738 nan 8.290 nan 0.000 0.466 103 G N -0.006 108.875 108.800 0.134 0.000 2.690 103 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 -1.998 172.996 174.900 0.157 0.000 1.399 103 G CA -0.712 44.480 45.100 0.154 0.000 0.890 103 G HN 0.587 nan 8.290 nan 0.000 0.485 104 Y N 0.622 120.962 120.300 0.068 0.000 2.419 104 Y HA 0.447 4.997 4.550 -0.000 0.000 0.328 104 Y C 1.571 177.454 175.900 -0.029 0.000 1.162 104 Y CA 0.123 58.237 58.100 0.025 0.000 1.174 104 Y CB 1.538 40.025 38.460 0.045 0.000 1.228 104 Y HN 0.804 nan 8.280 nan 0.000 0.473 105 K N 1.394 121.724 120.400 -0.116 0.000 3.557 105 K HA -0.455 3.865 4.320 -0.000 0.000 0.292 105 K C -0.054 176.464 176.600 -0.137 0.000 1.167 105 K CA 1.512 57.734 56.287 -0.109 0.000 1.048 105 K CB -0.808 31.622 32.500 -0.116 0.000 1.368 105 K HN 0.919 nan 8.250 nan 0.000 0.425 106 N N 0.569 119.136 118.700 -0.221 0.000 2.756 106 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 106 N C -1.121 174.212 175.510 -0.296 0.000 1.062 106 N CA 1.649 54.571 53.050 -0.213 0.000 0.696 106 N CB -0.440 38.047 38.487 0.001 0.000 0.946 106 N HN 0.422 nan 8.380 nan 0.000 0.548 107 K N -0.179 119.871 120.400 -0.582 0.000 2.512 107 K HA 0.521 4.841 4.320 -0.000 0.000 0.263 107 K C -2.649 173.649 176.600 -0.504 0.000 0.966 107 K CA -1.381 54.685 56.287 -0.368 0.000 0.851 107 K CB 3.189 35.576 32.500 -0.188 0.000 1.395 107 K HN -0.114 nan 8.250 nan 0.000 0.440 108 P HA 0.305 nan 4.420 nan 0.000 0.287 108 P C -1.362 175.899 177.300 -0.065 0.000 1.270 108 P CA -0.429 62.672 63.100 0.002 0.000 0.844 108 P CB 1.422 33.211 31.700 0.148 0.000 1.068 109 E N 0.769 120.939 120.200 -0.050 0.000 2.308 109 E HA 0.510 4.860 4.350 -0.000 0.000 0.275 109 E C -1.421 175.090 176.600 -0.148 0.000 0.890 109 E CA -0.863 55.447 56.400 -0.149 0.000 0.754 109 E CB 2.203 31.825 29.700 -0.130 0.000 1.207 109 E HN 0.251 nan 8.360 nan 0.000 0.426 110 L N 3.134 124.171 121.223 -0.311 0.000 2.381 110 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 110 L C -1.990 174.637 176.870 -0.406 0.000 0.988 110 L CA -0.437 54.274 54.840 -0.215 0.000 0.824 110 L CB 0.873 42.846 42.059 -0.143 0.000 1.263 110 L HN 0.448 nan 8.230 nan 0.000 0.410 111 Y N 3.058 123.363 120.300 0.007 0.000 2.409 111 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 111 Y C -0.245 175.681 175.900 0.043 0.000 0.973 111 Y CA -0.430 57.678 58.100 0.014 0.000 1.064 111 Y CB 1.978 40.457 38.460 0.031 0.000 1.207 111 Y HN 0.516 nan 8.280 nan 0.000 0.452 112 Q N 4.085 124.002 119.800 0.195 0.000 2.333 112 Q HA 0.689 5.029 4.340 -0.000 0.000 0.268 112 Q C -1.729 174.408 176.000 0.228 0.000 1.007 112 Q CA -0.562 55.340 55.803 0.165 0.000 0.810 112 Q CB 1.149 29.877 28.738 -0.017 0.000 1.264 112 Q HN 0.745 nan 8.270 nan 0.000 0.452 113 I N 3.404 124.169 120.570 0.325 0.000 2.499 113 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 113 I C -0.557 175.682 176.117 0.204 0.000 1.048 113 I CA -0.977 60.459 61.300 0.226 0.000 1.062 113 I CB 1.772 39.856 38.000 0.141 0.000 1.238 113 I HN 0.612 nan 8.210 nan 0.000 0.426 114 D N 4.429 124.938 120.400 0.181 0.000 2.432 114 D HA 0.080 4.720 4.640 -0.000 0.000 0.258 114 D C 0.954 177.302 176.300 0.081 0.000 1.146 114 D CA -0.564 53.502 54.000 0.109 0.000 1.015 114 D CB 0.470 41.415 40.800 0.241 0.000 1.107 114 D HN 0.693 nan 8.370 nan 0.000 0.529 115 Y N -1.277 118.938 120.300 -0.141 0.000 2.465 115 Y HA -0.041 4.509 4.550 -0.000 0.000 0.289 115 Y C 1.306 177.148 175.900 -0.097 0.000 1.150 115 Y CA 0.680 58.691 58.100 -0.148 0.000 1.293 115 Y CB -0.368 38.011 38.460 -0.135 0.000 0.977 115 Y HN 0.185 nan 8.280 nan 0.000 0.556 116 L N 0.829 121.768 121.223 -0.474 0.000 2.558 116 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 116 L C 1.692 178.437 176.870 -0.208 0.000 1.128 116 L CA 0.662 55.213 54.840 -0.482 0.000 0.868 116 L CB -0.183 41.615 42.059 -0.435 0.000 1.006 116 L HN 0.603 nan 8.230 nan 0.000 0.454 117 G N 0.036 108.766 108.800 -0.117 0.000 2.131 117 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 117 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 117 G C 0.208 175.091 174.900 -0.027 0.000 0.990 117 G CA 0.071 45.135 45.100 -0.060 0.000 0.671 117 G HN 0.240 nan 8.290 nan 0.000 0.521 118 T N 1.071 115.619 114.554 -0.010 0.000 2.729 118 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 118 T C 0.152 174.885 174.700 0.056 0.000 0.928 118 T CA 0.156 62.267 62.100 0.019 0.000 1.045 118 T CB 1.830 70.718 68.868 0.033 0.000 0.902 118 T HN 0.430 nan 8.240 nan 0.000 0.500 119 K N 2.688 123.117 120.400 0.049 0.000 2.207 119 K HA 0.747 5.067 4.320 -0.000 0.000 0.255 119 K C -1.526 175.124 176.600 0.084 0.000 0.941 119 K CA -0.762 55.572 56.287 0.077 0.000 0.825 119 K CB 1.748 34.279 32.500 0.051 0.000 1.119 119 K HN 0.402 nan 8.250 nan 0.000 0.430 120 V N 2.474 122.457 119.914 0.115 0.000 3.048 120 V HA 0.267 4.387 4.120 -0.000 0.000 0.303 120 V C -1.558 174.585 176.094 0.082 0.000 1.214 120 V CA -0.731 61.614 62.300 0.075 0.000 0.984 120 V CB 2.125 33.953 31.823 0.009 0.000 1.054 120 V HN 0.901 nan 8.190 nan 0.000 0.430 121 E N 4.971 125.176 120.200 0.009 0.000 2.156 121 E HA 0.671 5.021 4.350 -0.000 0.000 0.279 121 E C -1.748 174.713 176.600 -0.231 0.000 0.965 121 E CA -0.312 55.985 56.400 -0.171 0.000 0.789 121 E CB 1.455 31.040 29.700 -0.193 0.000 1.098 121 E HN 0.606 nan 8.360 nan 0.000 0.397 122 L N 3.932 124.972 121.223 -0.306 0.000 2.403 122 L HA 0.398 4.738 4.340 -0.000 0.000 0.253 122 L C -2.137 174.474 176.870 -0.431 0.000 1.045 122 L CA -1.990 52.621 54.840 -0.383 0.000 0.845 122 L CB 2.081 43.893 42.059 -0.411 0.000 1.447 122 L HN 0.329 nan 8.230 nan 0.000 0.411 123 P HA -0.005 nan 4.420 nan 0.000 0.219 123 P C -1.298 175.658 177.300 -0.574 0.000 1.154 123 P CA 1.032 63.735 63.100 -0.662 0.000 0.826 123 P CB 0.217 31.238 31.700 -1.132 0.000 0.795 124 Y N -3.912 116.125 120.300 -0.438 0.000 2.571 124 Y HA 0.803 5.353 4.550 -0.000 0.000 0.341 124 Y C -0.235 175.508 175.900 -0.262 0.000 1.076 124 Y CA -1.481 56.445 58.100 -0.289 0.000 1.029 124 Y CB 0.940 39.229 38.460 -0.284 0.000 1.308 124 Y HN -0.100 nan 8.280 nan 0.000 0.461 125 G N 0.011 108.868 108.800 0.095 0.000 2.608 125 G HA2 0.840 4.800 3.960 -0.000 0.000 0.291 125 G HA3 0.840 4.800 3.960 -0.000 0.000 0.291 125 G C -2.049 172.978 174.900 0.212 0.000 1.425 125 G CA -0.462 44.708 45.100 0.117 0.000 0.787 125 G HN 1.429 nan 8.290 nan 0.000 0.484 126 A N -0.310 122.621 122.820 0.184 0.000 2.586 126 A HA 0.839 5.159 4.320 -0.000 0.000 0.290 126 A C -1.681 175.804 177.584 -0.164 0.000 1.086 126 A CA -0.688 51.363 52.037 0.024 0.000 0.665 126 A CB 1.382 20.399 19.000 0.029 0.000 1.279 126 A HN 0.834 nan 8.150 nan 0.000 0.423 127 H N -0.617 118.464 119.070 0.019 0.000 2.679 127 H HA 0.669 5.225 4.556 -0.000 0.000 0.367 127 H C 0.942 176.240 175.328 -0.050 0.000 1.162 127 H CA 0.656 56.700 56.048 -0.008 0.000 1.181 127 H CB 1.714 31.478 29.762 0.004 0.000 1.693 127 H HN 1.915 nan 8.280 nan 0.000 0.538 128 G N 0.877 109.717 108.800 0.068 0.000 2.514 128 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 128 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 128 G C 0.171 175.036 174.900 -0.058 0.000 1.150 128 G CA 0.724 45.761 45.100 -0.104 0.000 0.959 128 G HN 0.573 nan 8.290 nan 0.000 0.556 129 Y N 1.542 121.946 120.300 0.174 0.000 2.510 129 Y HA 0.259 4.809 4.550 -0.000 0.000 0.273 129 Y C 3.211 179.240 175.900 0.215 0.000 1.119 129 Y CA 1.258 59.529 58.100 0.285 0.000 1.286 129 Y CB -0.260 38.275 38.460 0.125 0.000 1.061 129 Y HN 0.379 nan 8.280 nan 0.000 0.542 130 S N 0.171 116.030 115.700 0.264 0.000 2.389 130 S HA -0.290 4.180 4.470 -0.000 0.000 0.231 130 S C 2.465 177.019 174.600 -0.077 0.000 1.052 130 S CA 1.561 59.854 58.200 0.154 0.000 1.053 130 S CB -0.989 62.223 63.200 0.019 0.000 0.886 130 S HN 0.688 nan 8.310 nan 0.000 0.456 131 G N 0.824 109.369 108.800 -0.425 0.000 2.459 131 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 131 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 131 G C 1.107 175.428 174.900 -0.965 0.000 1.183 131 G CA 0.915 45.183 45.100 -1.387 0.000 0.776 131 G HN 0.494 nan 8.290 nan 0.000 0.552 132 F N 0.047 119.698 119.950 -0.499 0.000 2.111 132 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 132 F C 2.458 178.063 175.800 -0.325 0.000 1.088 132 F CA 1.589 59.348 58.000 -0.403 0.000 1.243 132 F CB -0.502 38.195 39.000 -0.506 0.000 0.996 132 F HN 0.195 nan 8.300 nan 0.000 0.483 133 Y N -1.072 119.269 120.300 0.067 0.000 2.347 133 Y HA -0.063 4.487 4.550 -0.000 0.000 0.294 133 Y C 2.648 178.557 175.900 0.015 0.000 1.117 133 Y CA 1.231 59.357 58.100 0.043 0.000 1.184 133 Y CB -1.175 37.310 38.460 0.041 0.000 1.047 133 Y HN 0.064 nan 8.280 nan 0.000 0.546 134 T N -3.305 111.332 114.554 0.138 0.000 3.044 134 T HA -0.030 4.320 4.350 -0.000 0.000 0.255 134 T C 1.645 176.454 174.700 0.182 0.000 1.073 134 T CA 0.285 62.457 62.100 0.120 0.000 1.125 134 T CB -0.627 68.307 68.868 0.109 0.000 0.908 134 T HN -0.001 nan 8.240 nan 0.000 0.480 135 F N 3.583 123.516 119.950 -0.028 0.000 2.120 135 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 135 F C 3.016 178.766 175.800 -0.083 0.000 1.095 135 F CA 0.734 58.689 58.000 -0.075 0.000 1.249 135 F CB -1.442 37.532 39.000 -0.043 0.000 0.995 135 F HN 0.412 nan 8.300 nan 0.000 0.480 136 S N 0.246 116.039 115.700 0.154 0.000 2.370 136 S HA -0.199 4.270 4.470 -0.000 0.000 0.226 136 S C 2.177 176.780 174.600 0.005 0.000 1.033 136 S CA 1.247 59.484 58.200 0.061 0.000 1.011 136 S CB -1.080 62.146 63.200 0.043 0.000 0.852 136 S HN 0.409 nan 8.310 nan 0.000 0.457 137 L N 0.710 121.937 121.223 0.006 0.000 2.005 137 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 137 L C 2.743 179.541 176.870 -0.120 0.000 1.072 137 L CA 1.232 56.039 54.840 -0.055 0.000 0.744 137 L CB -0.655 41.417 42.059 0.022 0.000 0.895 137 L HN 0.307 nan 8.230 nan 0.000 0.433 138 L N -0.452 120.667 121.223 -0.174 0.000 1.989 138 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 138 L C 2.221 178.866 176.870 -0.375 0.000 1.071 138 L CA 1.286 55.837 54.840 -0.482 0.000 0.749 138 L CB -0.783 40.551 42.059 -1.208 0.000 0.890 138 L HN 0.249 nan 8.230 nan 0.000 0.431 139 D N -1.292 118.980 120.400 -0.213 0.000 2.228 139 D HA -0.236 4.404 4.640 -0.000 0.000 0.203 139 D C 2.006 178.366 176.300 0.099 0.000 0.988 139 D CA 1.339 55.361 54.000 0.037 0.000 0.864 139 D CB -0.096 40.742 40.800 0.062 0.000 0.928 139 D HN 0.394 nan 8.370 nan 0.000 0.469 140 H N -0.798 118.210 119.070 -0.105 0.000 2.370 140 H HA 0.089 4.645 4.556 -0.000 0.000 0.304 140 H C 1.341 176.647 175.328 -0.037 0.000 1.055 140 H CA 1.585 57.552 56.048 -0.135 0.000 1.373 140 H CB -0.075 29.491 29.762 -0.327 0.000 1.423 140 H HN 0.290 nan 8.280 nan 0.000 0.533 141 H N -2.043 116.979 119.070 -0.079 0.000 2.575 141 H HA 0.053 4.609 4.556 -0.000 0.000 0.267 141 H C -0.241 175.070 175.328 -0.028 0.000 0.966 141 H CA -0.230 55.731 56.048 -0.145 0.000 1.165 141 H CB 0.362 30.058 29.762 -0.109 0.000 1.433 141 H HN 0.235 nan 8.280 nan 0.000 0.544 142 Y N 2.482 122.806 120.300 0.040 0.000 2.411 142 Y HA 0.170 4.720 4.550 -0.000 0.000 0.333 142 Y C -0.288 175.660 175.900 0.080 0.000 1.186 142 Y CA -0.470 57.676 58.100 0.078 0.000 1.381 142 Y CB 0.400 38.964 38.460 0.174 0.000 1.273 142 Y HN -0.022 nan 8.280 nan 0.000 0.546 143 R N 6.536 126.541 120.500 -0.825 0.000 2.533 143 R HA 0.220 4.560 4.340 -0.000 0.000 0.288 143 R C -2.315 173.486 176.300 -0.831 0.000 1.039 143 R CA -2.168 53.577 56.100 -0.592 0.000 0.909 143 R CB 1.425 31.561 30.300 -0.273 0.000 1.195 143 R HN 0.449 nan 8.270 nan 0.000 0.438 144 P HA -0.190 nan 4.420 nan 0.000 0.216 144 P C 0.147 177.360 177.300 -0.146 0.000 1.153 144 P CA 1.448 64.431 63.100 -0.196 0.000 0.858 144 P CB 0.187 31.869 31.700 -0.031 0.000 0.789 145 D N -2.407 117.911 120.400 -0.138 0.000 2.400 145 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 145 D C 0.386 176.632 176.300 -0.090 0.000 1.184 145 D CA 0.060 54.009 54.000 -0.084 0.000 0.853 145 D CB -0.935 39.829 40.800 -0.059 0.000 0.944 145 D HN 0.124 nan 8.370 nan 0.000 0.501 146 M N 1.085 120.607 119.600 -0.131 0.000 2.243 146 M HA 0.160 4.640 4.480 -0.000 0.000 0.341 146 M C 0.811 177.091 176.300 -0.034 0.000 1.130 146 M CA -0.230 55.014 55.300 -0.094 0.000 1.162 146 M CB 1.172 33.702 32.600 -0.117 0.000 1.497 146 M HN 0.156 nan 8.290 nan 0.000 0.456 147 T N -1.301 113.242 114.554 -0.019 0.000 2.788 147 T HA 0.184 4.534 4.350 -0.000 0.000 0.280 147 T C 1.041 175.751 174.700 0.017 0.000 0.984 147 T CA -0.695 61.405 62.100 0.000 0.000 0.972 147 T CB 0.875 69.742 68.868 -0.002 0.000 1.039 147 T HN 0.673 nan 8.240 nan 0.000 0.530 148 T N 0.337 114.904 114.554 0.022 0.000 2.720 148 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 148 T C 1.827 176.551 174.700 0.041 0.000 1.037 148 T CA 1.799 63.919 62.100 0.033 0.000 1.144 148 T CB -0.465 68.417 68.868 0.023 0.000 0.864 148 T HN 0.789 nan 8.240 nan 0.000 0.444 149 E N 1.151 121.371 120.200 0.033 0.000 2.106 149 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 149 E C 2.170 178.796 176.600 0.043 0.000 0.984 149 E CA 1.222 57.647 56.400 0.040 0.000 0.806 149 E CB -0.124 29.591 29.700 0.025 0.000 0.750 149 E HN 0.561 nan 8.360 nan 0.000 0.458 150 E N -0.853 119.362 120.200 0.025 0.000 2.077 150 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 150 E C 2.063 178.692 176.600 0.047 0.000 0.989 150 E CA 0.952 57.361 56.400 0.015 0.000 0.800 150 E CB -0.309 29.383 29.700 -0.015 0.000 0.746 150 E HN 0.405 nan 8.360 nan 0.000 0.452 151 G N 1.431 110.269 108.800 0.064 0.000 2.418 151 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 151 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 151 G C 1.596 176.570 174.900 0.125 0.000 1.158 151 G CA 0.338 45.499 45.100 0.102 0.000 0.771 151 G HN 0.088 nan 8.290 nan 0.000 0.545 152 L N 0.410 121.710 121.223 0.129 0.000 2.127 152 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 152 L C 2.347 179.396 176.870 0.299 0.000 1.089 152 L CA 1.086 56.057 54.840 0.219 0.000 0.757 152 L CB -0.261 41.927 42.059 0.216 0.000 0.899 152 L HN 0.133 nan 8.230 nan 0.000 0.434 153 D N -0.476 120.024 120.400 0.167 0.000 2.162 153 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 153 D C 2.035 178.413 176.300 0.131 0.000 0.967 153 D CA 0.671 54.741 54.000 0.116 0.000 0.840 153 D CB 0.009 40.837 40.800 0.047 0.000 0.972 153 D HN 0.089 nan 8.370 nan 0.000 0.482 154 L N 0.953 122.255 121.223 0.132 0.000 2.046 154 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 154 L C 2.108 179.085 176.870 0.178 0.000 1.077 154 L CA 1.301 56.229 54.840 0.146 0.000 0.747 154 L CB -0.705 41.440 42.059 0.143 0.000 0.896 154 L HN 0.049 nan 8.230 nan 0.000 0.432 155 L N -0.699 120.656 121.223 0.220 0.000 2.046 155 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 155 L C 2.612 179.730 176.870 0.413 0.000 1.077 155 L CA 1.625 56.625 54.840 0.267 0.000 0.747 155 L CB -0.557 41.618 42.059 0.194 0.000 0.896 155 L HN 0.382 nan 8.230 nan 0.000 0.432 156 K N 0.328 121.002 120.400 0.457 0.000 2.009 156 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 156 K C 2.159 178.827 176.600 0.113 0.000 1.049 156 K CA 1.512 57.901 56.287 0.170 0.000 0.929 156 K CB -0.157 32.292 32.500 -0.085 0.000 0.714 156 K HN 0.068 nan 8.250 nan 0.000 0.440 157 L N 1.362 122.654 121.223 0.116 0.000 2.079 157 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 157 L C 2.149 179.093 176.870 0.123 0.000 1.081 157 L CA 1.675 56.579 54.840 0.107 0.000 0.752 157 L CB -0.708 41.431 42.059 0.134 0.000 0.896 157 L HN 0.336 nan 8.230 nan 0.000 0.433 158 C N -1.946 117.441 119.300 0.146 0.000 2.453 158 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 158 C C 2.726 177.797 174.990 0.136 0.000 1.262 158 C CA 0.892 59.990 59.018 0.133 0.000 1.718 158 C CB -0.806 27.011 27.740 0.128 0.000 2.031 158 C HN 0.462 nan 8.230 nan 0.000 0.480 159 V N 0.557 120.582 119.914 0.186 0.000 2.469 159 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 159 V C 2.425 178.625 176.094 0.178 0.000 1.064 159 V CA 1.844 64.280 62.300 0.227 0.000 1.066 159 V CB -0.792 31.242 31.823 0.352 0.000 0.667 159 V HN 0.635 nan 8.190 nan 0.000 0.461 160 Q N -0.481 119.386 119.800 0.112 0.000 2.050 160 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 160 Q C 2.365 178.398 176.000 0.055 0.000 0.980 160 Q CA 1.869 57.710 55.803 0.064 0.000 0.840 160 Q CB -0.194 28.566 28.738 0.038 0.000 0.898 160 Q HN 0.605 nan 8.270 nan 0.000 0.424 161 E N 0.974 121.212 120.200 0.063 0.000 2.085 161 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 161 E C 1.772 178.359 176.600 -0.022 0.000 0.994 161 E CA 1.144 57.570 56.400 0.043 0.000 0.801 161 E CB -0.270 29.479 29.700 0.080 0.000 0.743 161 E HN 0.291 nan 8.360 nan 0.000 0.453 162 L N 0.332 121.546 121.223 -0.016 0.000 2.017 162 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 162 L C 2.393 179.273 176.870 0.017 0.000 1.073 162 L CA 1.813 56.588 54.840 -0.109 0.000 0.745 162 L CB -0.508 41.549 42.059 -0.002 0.000 0.894 162 L HN 0.202 nan 8.230 nan 0.000 0.432 163 E N -0.253 120.015 120.200 0.114 0.000 2.338 163 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 163 E C 1.957 178.532 176.600 -0.041 0.000 1.007 163 E CA 0.713 57.117 56.400 0.006 0.000 0.849 163 E CB 0.088 29.757 29.700 -0.051 0.000 0.774 163 E HN 0.389 nan 8.360 nan 0.000 0.506 164 K N 0.574 120.953 120.400 -0.034 0.000 2.078 164 K HA 0.019 4.338 4.320 -0.000 0.000 0.203 164 K C 1.867 178.440 176.600 -0.045 0.000 1.043 164 K CA 0.414 56.681 56.287 -0.033 0.000 0.960 164 K CB 0.413 32.908 32.500 -0.009 0.000 0.761 164 K HN -0.124 nan 8.250 nan 0.000 0.448 165 R N -0.028 120.426 120.500 -0.077 0.000 2.312 165 R HA 0.205 4.545 4.340 -0.000 0.000 0.205 165 R C 0.519 176.736 176.300 -0.139 0.000 0.904 165 R CA 0.100 56.160 56.100 -0.066 0.000 1.052 165 R CB 0.165 30.486 30.300 0.035 0.000 1.014 165 R HN 0.294 nan 8.270 nan 0.000 0.503 166 M N 1.661 121.097 119.600 -0.273 0.000 2.188 166 M HA 0.188 4.668 4.480 -0.000 0.000 0.357 166 M C -1.447 174.822 176.300 -0.052 0.000 1.204 166 M CA -1.806 53.356 55.300 -0.230 0.000 1.095 166 M CB 1.647 34.061 32.600 -0.310 0.000 1.604 166 M HN -0.232 nan 8.290 nan 0.000 0.464 167 P HA -0.027 nan 4.420 nan 0.000 0.218 167 P C -0.261 177.048 177.300 0.016 0.000 1.149 167 P CA 1.246 64.347 63.100 0.002 0.000 0.817 167 P CB 0.239 31.942 31.700 0.005 0.000 0.785 168 M N -0.460 119.171 119.600 0.053 0.000 2.314 168 M HA 0.167 4.647 4.480 -0.000 0.000 0.342 168 M C -0.032 176.313 176.300 0.075 0.000 1.171 168 M CA -0.644 54.697 55.300 0.069 0.000 1.098 168 M CB 0.765 33.425 32.600 0.100 0.000 1.559 168 M HN -0.275 nan 8.290 nan 0.000 0.459 169 D N 2.475 122.880 120.400 0.009 0.000 2.339 169 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 169 D C -0.230 176.047 176.300 -0.039 0.000 1.183 169 D CA -0.284 53.651 54.000 -0.110 0.000 0.859 169 D CB 0.317 41.050 40.800 -0.111 0.000 1.067 169 D HN 0.423 nan 8.370 nan 0.000 0.484 170 F N 1.554 121.501 119.950 -0.004 0.000 2.664 170 F HA 0.344 4.871 4.527 -0.000 0.000 0.301 170 F C 0.980 176.785 175.800 0.008 0.000 1.126 170 F CA -0.893 57.110 58.000 0.005 0.000 1.373 170 F CB -0.098 38.906 39.000 0.008 0.000 1.042 170 F HN 0.027 nan 8.300 nan 0.000 0.535 171 K N 1.081 121.366 120.400 -0.191 0.000 2.975 171 K HA -0.179 4.141 4.320 -0.000 0.000 0.257 171 K C 0.782 177.361 176.600 -0.035 0.000 1.005 171 K CA 0.869 57.089 56.287 -0.112 0.000 0.738 171 K CB -2.034 30.460 32.500 -0.011 0.000 1.236 171 K HN 1.145 nan 8.250 nan 0.000 0.483 172 G N -1.982 106.770 108.800 -0.079 0.000 2.757 172 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.638 172 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.638 172 G C -0.343 174.764 174.900 0.345 0.000 1.344 172 G CA -0.188 45.004 45.100 0.154 0.000 0.855 172 G HN 1.038 nan 8.290 nan 0.000 0.537 173 V N -2.275 117.818 119.914 0.298 0.000 2.914 173 V HA 0.884 5.004 4.120 -0.000 0.000 0.314 173 V C 0.250 176.416 176.094 0.120 0.000 1.084 173 V CA -1.339 61.080 62.300 0.198 0.000 0.963 173 V CB 2.041 33.959 31.823 0.159 0.000 1.025 173 V HN 1.066 nan 8.190 nan 0.000 0.432 174 I N 2.683 123.272 120.570 0.031 0.000 2.377 174 I HA 0.626 4.796 4.170 -0.000 0.000 0.293 174 I C -0.550 175.515 176.117 -0.085 0.000 0.987 174 I CA -0.724 60.574 61.300 -0.003 0.000 1.185 174 I CB 1.958 39.955 38.000 -0.006 0.000 1.341 174 I HN 0.522 nan 8.210 nan 0.000 0.455 175 V N 6.586 126.424 119.914 -0.127 0.000 2.715 175 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 175 V C -0.306 175.721 176.094 -0.111 0.000 1.054 175 V CA -0.786 61.388 62.300 -0.210 0.000 0.928 175 V CB 2.157 33.706 31.823 -0.456 0.000 1.007 175 V HN 0.644 nan 8.190 nan 0.000 0.437 176 K N 3.461 123.805 120.400 -0.093 0.000 2.527 176 K HA 0.695 5.015 4.320 -0.000 0.000 0.260 176 K C -1.683 174.896 176.600 -0.034 0.000 0.937 176 K CA -0.690 55.570 56.287 -0.047 0.000 0.826 176 K CB 2.873 35.357 32.500 -0.028 0.000 1.359 176 K HN 0.474 nan 8.250 nan 0.000 0.434 177 I N 1.715 122.276 120.570 -0.016 0.000 2.569 177 I HA 0.402 4.572 4.170 -0.000 0.000 0.296 177 I C -0.658 175.465 176.117 0.009 0.000 1.028 177 I CA -1.351 59.948 61.300 -0.002 0.000 1.082 177 I CB 2.093 40.091 38.000 -0.003 0.000 1.264 177 I HN 0.162 nan 8.210 nan 0.000 0.429 178 V N 4.817 124.751 119.914 0.034 0.000 2.378 178 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 178 V C -0.657 175.474 176.094 0.060 0.000 1.016 178 V CA -0.367 61.969 62.300 0.061 0.000 0.840 178 V CB 1.401 33.287 31.823 0.105 0.000 0.994 178 V HN 0.886 nan 8.190 nan 0.000 0.431 179 D N 3.634 124.018 120.400 -0.026 0.000 2.798 179 D HA 0.264 4.904 4.640 -0.000 0.000 0.308 179 D C 0.908 176.895 176.300 -0.521 0.000 1.187 179 D CA -0.700 53.140 54.000 -0.268 0.000 1.033 179 D CB 1.129 41.802 40.800 -0.212 0.000 1.445 179 D HN 0.350 nan 8.370 nan 0.000 0.550 180 K N -0.513 119.263 120.400 -1.041 0.000 2.152 180 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 180 K C -0.090 176.433 176.600 -0.129 0.000 1.048 180 K CA 0.889 56.728 56.287 -0.746 0.000 0.933 180 K CB -0.311 31.833 32.500 -0.593 0.000 0.721 180 K HN 0.359 nan 8.250 nan 0.000 0.447 184 I N 1.505 122.033 120.570 -0.070 0.000 2.447 184 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 184 I C 0.061 176.160 176.117 -0.029 0.000 1.023 184 I CA -0.705 60.574 61.300 -0.034 0.000 1.083 184 I CB 2.038 40.022 38.000 -0.028 0.000 1.245 184 I HN 0.685 nan 8.210 nan 0.000 0.434 185 R N 5.059 125.547 120.500 -0.020 0.000 2.854 185 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 185 R C -1.111 175.183 176.300 -0.010 0.000 0.994 185 R CA -0.951 55.140 56.100 -0.015 0.000 0.945 185 R CB 1.880 32.172 30.300 -0.014 0.000 1.194 185 R HN 0.512 nan 8.270 nan 0.000 0.476 186 Q N 2.182 121.979 119.800 -0.004 0.000 2.372 186 Q HA 0.223 4.563 4.340 -0.000 0.000 0.259 186 Q C -0.899 175.106 176.000 0.009 0.000 0.993 186 Q CA -0.753 55.048 55.803 -0.002 0.000 0.854 186 Q CB 1.756 30.495 28.738 0.002 0.000 1.231 186 Q HN 0.579 nan 8.270 nan 0.000 0.462 187 V N 6.316 126.235 119.914 0.008 0.000 2.356 187 V HA -0.093 4.027 4.120 -0.000 0.000 0.244 187 V C 1.184 177.318 176.094 0.066 0.000 1.120 187 V CA 0.705 63.028 62.300 0.039 0.000 1.181 187 V CB -0.423 31.427 31.823 0.044 0.000 1.244 187 V HN 0.858 nan 8.190 nan 0.000 0.487 188 D N 3.184 123.617 120.400 0.055 0.000 2.392 188 D HA -0.131 4.509 4.640 -0.000 0.000 0.228 188 D C 0.408 176.758 176.300 0.084 0.000 1.003 188 D CA 0.421 54.458 54.000 0.062 0.000 0.917 188 D CB 0.203 41.027 40.800 0.041 0.000 0.890 188 D HN 0.739 nan 8.370 nan 0.000 0.532 189 D N -0.424 120.042 120.400 0.109 0.000 2.736 189 D HA 0.043 4.683 4.640 -0.000 0.000 0.293 189 D C -0.477 175.936 176.300 0.188 0.000 1.241 189 D CA -0.832 53.234 54.000 0.109 0.000 0.965 189 D CB -0.531 40.309 40.800 0.068 0.000 0.992 189 D HN 0.097 nan 8.370 nan 0.000 0.510 190 F N 0.429 120.390 119.950 0.018 0.000 2.729 190 F HA 0.144 4.671 4.527 -0.000 0.000 0.315 190 F C 1.475 177.290 175.800 0.024 0.000 1.102 190 F CA -0.141 57.874 58.000 0.025 0.000 1.204 190 F CB 0.907 39.927 39.000 0.032 0.000 1.052 190 F HN -0.066 nan 8.300 nan 0.000 0.551 191 Q N 1.048 120.873 119.800 0.042 0.000 2.402 191 Q HA 0.434 4.774 4.340 -0.000 0.000 0.206 191 Q C -0.087 175.867 176.000 -0.077 0.000 0.919 191 Q CA 0.596 56.394 55.803 -0.008 0.000 0.923 191 Q CB 0.930 29.680 28.738 0.020 0.000 1.048 191 Q HN 0.197 nan 8.270 nan 0.000 0.515 192 A N 0.124 122.889 122.820 -0.091 0.000 2.534 192 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 192 A C -1.449 176.086 177.584 -0.082 0.000 1.054 192 A CA -0.699 51.278 52.037 -0.099 0.000 0.858 192 A CB 0.901 19.867 19.000 -0.055 0.000 1.333 192 A HN 0.029 nan 8.150 nan 0.000 0.391 193 Q N 0.000 119.734 119.800 -0.111 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 193 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481