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 3jso_1_A DATA FIRST_RESID 2 DATA SEQUENCE KALTARQQEV FDLIRDHISQ TGMPPTRAEI AQRLGFRSPN AAEEHLKALA DATA SEQUENCE RKGVIEIVSG ASRGIRLLXX XXXGLPLVGR VAAGEPLXXX XXIEGHYQVD DATA SEQUENCE PSLFKPNADF LLRVSGMSMK DIGIMDGDLL AVHKTQDVRN GQVVVARIDD DATA SEQUENCE EVTVARLKKQ GNKVELLPEN SEFKPIVVDL RQQSFTIEGL AVGVIRNG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.568 176.600 -0.054 0.000 0.988 2 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 2 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 3 A N 3.331 126.120 122.820 -0.052 0.000 2.332 3 A HA 0.585 4.906 4.320 0.001 0.000 0.258 3 A C -0.017 177.524 177.584 -0.072 0.000 1.087 3 A CA -0.444 51.554 52.037 -0.065 0.000 0.802 3 A CB 0.238 19.208 19.000 -0.051 0.000 1.042 3 A HN 0.619 nan 8.150 nan 0.000 0.489 4 L N 1.050 122.219 121.223 -0.090 0.000 2.395 4 L HA 0.354 4.695 4.340 0.001 0.000 0.269 4 L C 1.325 178.158 176.870 -0.061 0.000 1.133 4 L CA -0.550 54.236 54.840 -0.090 0.000 0.812 4 L CB 0.802 42.790 42.059 -0.118 0.000 1.125 4 L HN 0.936 nan 8.230 nan 0.000 0.452 5 T N -1.137 113.381 114.554 -0.060 0.000 2.754 5 T HA 0.285 4.636 4.350 0.001 0.000 0.286 5 T C 1.228 175.920 174.700 -0.014 0.000 0.997 5 T CA -0.126 61.951 62.100 -0.038 0.000 0.982 5 T CB 1.209 70.050 68.868 -0.045 0.000 1.027 5 T HN 0.652 nan 8.240 nan 0.000 0.529 6 A N 0.499 123.324 122.820 0.008 0.000 1.978 6 A HA -0.055 4.266 4.320 0.001 0.000 0.220 6 A C 2.449 180.069 177.584 0.059 0.000 1.170 6 A CA 1.750 53.805 52.037 0.030 0.000 0.636 6 A CB -0.805 18.215 19.000 0.034 0.000 0.810 6 A HN 0.824 nan 8.150 nan 0.000 0.448 7 R N -0.743 119.800 120.500 0.072 0.000 2.140 7 R HA 0.101 4.442 4.340 0.001 0.000 0.213 7 R C 2.168 178.547 176.300 0.132 0.000 1.059 7 R CA 1.190 57.382 56.100 0.154 0.000 1.000 7 R CB -0.334 30.115 30.300 0.249 0.000 0.910 7 R HN 0.649 nan 8.270 nan 0.000 0.455 8 Q N -0.560 119.225 119.800 -0.025 0.000 2.119 8 Q HA -0.196 4.145 4.340 0.001 0.000 0.201 8 Q C 1.767 177.802 176.000 0.057 0.000 0.972 8 Q CA 1.581 57.335 55.803 -0.082 0.000 0.847 8 Q CB 0.036 28.680 28.738 -0.158 0.000 0.903 8 Q HN 0.200 nan 8.270 nan 0.000 0.433 9 Q N 1.098 120.932 119.800 0.056 0.000 2.119 9 Q HA -0.170 4.170 4.340 0.001 0.000 0.201 9 Q C 1.376 177.479 176.000 0.172 0.000 0.972 9 Q CA 1.489 57.353 55.803 0.102 0.000 0.847 9 Q CB 0.129 28.898 28.738 0.051 0.000 0.903 9 Q HN 0.346 nan 8.270 nan 0.000 0.433 10 E N -1.093 119.192 120.200 0.143 0.000 2.110 10 E HA -0.139 4.212 4.350 0.001 0.000 0.193 10 E C 1.858 178.546 176.600 0.148 0.000 0.988 10 E CA 1.270 57.751 56.400 0.135 0.000 0.804 10 E CB 0.129 29.905 29.700 0.125 0.000 0.745 10 E HN 0.217 nan 8.360 nan 0.000 0.458 11 V N 0.786 120.824 119.914 0.206 0.000 2.323 11 V HA -0.223 3.898 4.120 0.001 0.000 0.244 11 V C 1.967 178.165 176.094 0.173 0.000 1.041 11 V CA 1.617 64.041 62.300 0.207 0.000 1.025 11 V CB -0.506 31.502 31.823 0.309 0.000 0.656 11 V HN 0.253 nan 8.190 nan 0.000 0.451 12 F N 1.671 121.658 119.950 0.063 0.000 2.126 12 F HA -0.236 4.292 4.527 0.001 0.000 0.299 12 F C 2.081 177.906 175.800 0.041 0.000 1.096 12 F CA 2.135 60.161 58.000 0.045 0.000 1.255 12 F CB -0.283 38.735 39.000 0.030 0.000 0.997 12 F HN 0.217 nan 8.300 nan 0.000 0.479 13 D N 0.209 120.696 120.400 0.145 0.000 2.144 13 D HA -0.154 4.487 4.640 0.001 0.000 0.200 13 D C 2.168 178.449 176.300 -0.032 0.000 0.978 13 D CA 1.167 55.194 54.000 0.044 0.000 0.833 13 D CB -0.488 40.375 40.800 0.105 0.000 0.961 13 D HN 0.344 nan 8.370 nan 0.000 0.470 14 L N 0.424 121.641 121.223 -0.009 0.000 2.056 14 L HA -0.053 4.288 4.340 0.001 0.000 0.207 14 L C 2.051 178.901 176.870 -0.032 0.000 1.078 14 L CA 1.180 56.005 54.840 -0.024 0.000 0.749 14 L CB -0.246 41.794 42.059 -0.031 0.000 0.901 14 L HN -0.023 nan 8.230 nan 0.000 0.433 15 I N -0.702 119.829 120.570 -0.065 0.000 2.163 15 I HA -0.327 3.844 4.170 0.001 0.000 0.243 15 I C 2.668 178.719 176.117 -0.110 0.000 1.085 15 I CA 1.447 62.704 61.300 -0.071 0.000 1.347 15 I CB -0.378 37.553 38.000 -0.115 0.000 1.044 15 I HN 0.254 nan 8.210 nan 0.000 0.408 16 R N 1.350 121.707 120.500 -0.238 0.000 2.105 16 R HA -0.185 4.156 4.340 0.001 0.000 0.239 16 R C 1.689 177.936 176.300 -0.090 0.000 1.135 16 R CA 1.839 57.810 56.100 -0.215 0.000 0.967 16 R CB -0.544 29.573 30.300 -0.303 0.000 0.861 16 R HN 0.321 nan 8.270 nan 0.000 0.442 17 D N -1.234 119.138 120.400 -0.048 0.000 2.123 17 D HA -0.147 4.494 4.640 0.001 0.000 0.200 17 D C 1.734 178.057 176.300 0.038 0.000 0.976 17 D CA 1.213 55.211 54.000 -0.003 0.000 0.831 17 D CB -0.442 40.362 40.800 0.008 0.000 0.974 17 D HN 0.453 nan 8.370 nan 0.000 0.469 18 H N 0.292 119.326 119.070 -0.059 0.000 2.389 18 H HA 0.005 4.561 4.556 0.001 0.000 0.299 18 H C 2.225 177.527 175.328 -0.044 0.000 1.081 18 H CA 0.671 56.691 56.048 -0.047 0.000 1.345 18 H CB 0.136 29.871 29.762 -0.045 0.000 1.393 18 H HN 0.084 nan 8.280 nan 0.000 0.520 19 I N -0.235 120.298 120.570 -0.062 0.000 2.226 19 I HA -0.248 3.923 4.170 0.001 0.000 0.245 19 I C 2.801 178.859 176.117 -0.099 0.000 1.100 19 I CA 1.109 62.346 61.300 -0.106 0.000 1.374 19 I CB -0.259 37.700 38.000 -0.069 0.000 1.057 19 I HN 0.156 nan 8.210 nan 0.000 0.413 20 S N -0.165 115.494 115.700 -0.068 0.000 2.423 20 S HA -0.162 4.309 4.470 0.001 0.000 0.231 20 S C 1.930 176.497 174.600 -0.056 0.000 1.014 20 S CA 1.345 59.514 58.200 -0.052 0.000 0.965 20 S CB -0.015 63.165 63.200 -0.033 0.000 0.785 20 S HN 0.458 nan 8.310 nan 0.000 0.495 21 Q N -0.576 119.181 119.800 -0.072 0.000 2.324 21 Q HA 0.057 4.398 4.340 0.001 0.000 0.207 21 Q C 2.092 178.027 176.000 -0.109 0.000 0.928 21 Q CA 1.401 57.165 55.803 -0.065 0.000 0.890 21 Q CB 0.230 28.955 28.738 -0.020 0.000 1.001 21 Q HN 0.748 nan 8.270 nan 0.000 0.517 22 T N -5.034 109.395 114.554 -0.209 0.000 2.969 22 T HA 0.325 4.676 4.350 0.001 0.000 0.250 22 T C 1.385 175.984 174.700 -0.169 0.000 1.021 22 T CA 0.541 62.505 62.100 -0.227 0.000 1.003 22 T CB 0.942 69.557 68.868 -0.421 0.000 1.040 22 T HN 0.334 nan 8.240 nan 0.000 0.492 23 G N 2.261 110.966 108.800 -0.157 0.000 2.175 23 G HA2 -0.183 3.778 3.960 0.001 0.000 0.244 23 G HA3 -0.183 3.778 3.960 0.001 0.000 0.244 23 G C -0.008 174.832 174.900 -0.099 0.000 0.982 23 G CA 0.268 45.306 45.100 -0.103 0.000 0.641 23 G HN 0.991 nan 8.290 nan 0.000 0.527 24 M N -2.023 117.489 119.600 -0.145 0.000 2.470 24 M HA 0.694 5.175 4.480 0.001 0.000 0.285 24 M C -3.295 172.949 176.300 -0.093 0.000 1.213 24 M CA -2.365 52.876 55.300 -0.098 0.000 0.901 24 M CB 1.785 34.343 32.600 -0.070 0.000 1.718 24 M HN -0.128 nan 8.290 nan 0.000 0.469 25 P HA 0.246 nan 4.420 nan 0.000 0.269 25 P C -2.575 174.834 177.300 0.181 0.000 1.217 25 P CA -0.307 62.832 63.100 0.064 0.000 0.783 25 P CB -0.304 31.419 31.700 0.039 0.000 0.898 26 P HA 0.083 nan 4.420 nan 0.000 0.276 26 P C -0.326 177.021 177.300 0.077 0.000 1.244 26 P CA -0.098 63.124 63.100 0.202 0.000 0.801 26 P CB 0.255 31.927 31.700 -0.046 0.000 1.006 27 T N -0.792 113.788 114.554 0.045 0.000 2.849 27 T HA 0.277 4.628 4.350 0.001 0.000 0.284 27 T C 1.359 176.066 174.700 0.011 0.000 1.004 27 T CA -0.450 61.667 62.100 0.029 0.000 1.021 27 T CB 0.661 69.544 68.868 0.025 0.000 1.013 27 T HN 0.111 nan 8.240 nan 0.000 0.527 28 R N 0.948 121.463 120.500 0.025 0.000 2.105 28 R HA 0.060 4.401 4.340 0.001 0.000 0.239 28 R C 2.661 178.977 176.300 0.028 0.000 1.135 28 R CA 1.679 57.800 56.100 0.036 0.000 0.967 28 R CB -1.262 29.063 30.300 0.040 0.000 0.861 28 R HN 0.850 nan 8.270 nan 0.000 0.442 29 A N 0.408 123.236 122.820 0.012 0.000 1.968 29 A HA -0.133 4.188 4.320 0.001 0.000 0.217 29 A C 1.835 179.401 177.584 -0.031 0.000 1.169 29 A CA 1.325 53.363 52.037 0.002 0.000 0.638 29 A CB -0.243 18.758 19.000 0.003 0.000 0.812 29 A HN 0.343 nan 8.150 nan 0.000 0.446 30 E N -0.313 119.853 120.200 -0.057 0.000 2.107 30 E HA -0.063 4.288 4.350 0.001 0.000 0.191 30 E C 1.799 178.292 176.600 -0.178 0.000 0.982 30 E CA 0.898 57.219 56.400 -0.131 0.000 0.809 30 E CB -0.207 29.383 29.700 -0.182 0.000 0.756 30 E HN 0.693 nan 8.360 nan 0.000 0.459 31 I N 1.199 121.694 120.570 -0.126 0.000 2.179 31 I HA -0.275 3.896 4.170 0.001 0.000 0.242 31 I C 2.561 178.576 176.117 -0.171 0.000 1.088 31 I CA 1.015 62.244 61.300 -0.117 0.000 1.357 31 I CB -0.337 37.662 38.000 -0.002 0.000 1.051 31 I HN 0.083 nan 8.210 nan 0.000 0.409 32 A N 0.183 122.967 122.820 -0.060 0.000 1.877 32 A HA -0.266 4.055 4.320 0.001 0.000 0.216 32 A C 2.285 179.762 177.584 -0.178 0.000 1.186 32 A CA 1.660 53.669 52.037 -0.045 0.000 0.620 32 A CB -0.681 18.391 19.000 0.120 0.000 0.822 32 A HN 0.461 nan 8.150 nan 0.000 0.443 33 Q N -0.975 118.751 119.800 -0.124 0.000 2.084 33 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 33 Q C 2.414 178.315 176.000 -0.166 0.000 0.978 33 Q CA 1.523 57.256 55.803 -0.118 0.000 0.844 33 Q CB -0.146 28.541 28.738 -0.086 0.000 0.898 33 Q HN 0.596 nan 8.270 nan 0.000 0.426 34 R N -0.061 120.316 120.500 -0.206 0.000 2.090 34 R HA -0.017 4.324 4.340 0.001 0.000 0.228 34 R C 2.054 178.201 176.300 -0.256 0.000 1.110 34 R CA 0.785 56.763 56.100 -0.203 0.000 0.973 34 R CB 0.039 30.218 30.300 -0.203 0.000 0.869 34 R HN 0.242 nan 8.270 nan 0.000 0.440 35 L N -1.302 119.663 121.223 -0.431 0.000 2.446 35 L HA 0.181 4.522 4.340 0.001 0.000 0.219 35 L C 1.093 177.626 176.870 -0.562 0.000 1.116 35 L CA 0.564 55.050 54.840 -0.591 0.000 0.844 35 L CB 0.394 41.839 42.059 -1.023 0.000 0.970 35 L HN 0.458 nan 8.230 nan 0.000 0.457 36 G N -0.287 108.239 108.800 -0.456 0.000 2.138 36 G HA2 -0.238 3.723 3.960 0.001 0.000 0.193 36 G HA3 -0.238 3.723 3.960 0.001 0.000 0.193 36 G C 0.129 175.007 174.900 -0.037 0.000 0.998 36 G CA -0.677 44.305 45.100 -0.196 0.000 0.668 36 G HN 0.179 nan 8.290 nan 0.000 0.516 37 F N 0.446 120.367 119.950 -0.049 0.000 2.456 37 F HA 0.411 4.938 4.527 0.000 0.000 0.358 37 F C 1.886 177.660 175.800 -0.043 0.000 1.095 37 F CA -0.849 57.117 58.000 -0.056 0.000 1.216 37 F CB 0.705 39.656 39.000 -0.081 0.000 1.125 37 F HN -0.085 nan 8.300 nan 0.000 0.549 38 R N 0.641 121.235 120.500 0.156 0.000 2.276 38 R HA -0.000 4.341 4.340 0.001 0.000 0.203 38 R C 0.294 176.629 176.300 0.059 0.000 1.017 38 R CA 0.331 56.475 56.100 0.074 0.000 1.010 38 R CB 0.187 30.514 30.300 0.045 0.000 0.900 38 R HN 0.436 nan 8.270 nan 0.000 0.469 39 S N -0.206 115.538 115.700 0.073 0.000 2.532 39 S HA 0.333 4.804 4.470 0.001 0.000 0.299 39 S C -2.261 172.373 174.600 0.056 0.000 1.105 39 S CA -1.935 56.286 58.200 0.035 0.000 1.018 39 S CB 1.664 64.858 63.200 -0.011 0.000 1.021 39 S HN -0.195 nan 8.310 nan 0.000 0.483 40 P HA 0.017 nan 4.420 nan 0.000 0.226 40 P C 1.083 178.399 177.300 0.028 0.000 1.153 40 P CA 0.573 63.706 63.100 0.054 0.000 0.777 40 P CB 0.068 31.789 31.700 0.035 0.000 0.794 41 N N 0.318 119.015 118.700 -0.005 0.000 2.223 41 N HA -0.134 4.606 4.740 0.001 0.000 0.185 41 N C 1.587 177.052 175.510 -0.076 0.000 1.016 41 N CA 1.287 54.321 53.050 -0.027 0.000 0.863 41 N CB -0.706 37.763 38.487 -0.031 0.000 0.983 41 N HN -0.042 nan 8.380 nan 0.000 0.429 42 A N 0.163 122.889 122.820 -0.158 0.000 1.933 42 A HA 0.032 4.353 4.320 0.001 0.000 0.218 42 A C 2.320 179.695 177.584 -0.348 0.000 1.175 42 A CA 1.846 53.639 52.037 -0.407 0.000 0.628 42 A CB -1.104 17.417 19.000 -0.798 0.000 0.814 42 A HN 0.411 nan 8.150 nan 0.000 0.444 43 A N -0.380 122.414 122.820 -0.044 0.000 1.897 43 A HA -0.069 4.252 4.320 0.001 0.000 0.215 43 A C 1.955 179.600 177.584 0.103 0.000 1.181 43 A CA 1.978 54.091 52.037 0.128 0.000 0.620 43 A CB -0.456 18.657 19.000 0.189 0.000 0.821 43 A HN 0.546 nan 8.150 nan 0.000 0.443 44 E N 0.538 120.771 120.200 0.055 0.000 2.038 44 E HA -0.215 4.135 4.350 0.001 0.000 0.195 44 E C 1.824 178.463 176.600 0.065 0.000 1.000 44 E CA 2.062 58.494 56.400 0.053 0.000 0.803 44 E CB -0.336 29.382 29.700 0.029 0.000 0.750 44 E HN 0.691 nan 8.360 nan 0.000 0.448 45 E N -1.425 118.806 120.200 0.052 0.000 2.204 45 E HA -0.157 4.194 4.350 0.001 0.000 0.194 45 E C 1.899 178.584 176.600 0.143 0.000 0.989 45 E CA 0.763 57.205 56.400 0.069 0.000 0.824 45 E CB -0.099 29.624 29.700 0.038 0.000 0.756 45 E HN 0.372 nan 8.360 nan 0.000 0.477 46 H N 0.213 119.280 119.070 -0.005 0.000 2.389 46 H HA -0.012 4.545 4.556 0.002 0.000 0.299 46 H C 1.894 177.253 175.328 0.052 0.000 1.081 46 H CA 0.942 57.005 56.048 0.026 0.000 1.345 46 H CB 0.022 29.818 29.762 0.058 0.000 1.393 46 H HN 0.091 nan 8.280 nan 0.000 0.520 47 L N -0.074 121.250 121.223 0.169 0.000 2.072 47 L HA -0.130 4.211 4.340 0.001 0.000 0.205 47 L C 2.260 179.174 176.870 0.074 0.000 1.079 47 L CA 1.124 56.033 54.840 0.115 0.000 0.752 47 L CB -0.216 41.904 42.059 0.101 0.000 0.906 47 L HN 0.164 nan 8.230 nan 0.000 0.436 48 K N 0.117 120.554 120.400 0.062 0.000 2.097 48 K HA -0.150 4.171 4.320 0.001 0.000 0.206 48 K C 2.204 178.817 176.600 0.022 0.000 1.049 48 K CA 1.338 57.648 56.287 0.038 0.000 0.933 48 K CB -0.214 32.306 32.500 0.032 0.000 0.717 48 K HN 0.295 nan 8.250 nan 0.000 0.442 49 A N 1.192 124.020 122.820 0.013 0.000 1.897 49 A HA -0.088 4.233 4.320 0.001 0.000 0.215 49 A C 2.072 179.644 177.584 -0.020 0.000 1.181 49 A CA 1.066 53.092 52.037 -0.020 0.000 0.620 49 A CB -0.491 18.470 19.000 -0.065 0.000 0.821 49 A HN 0.141 nan 8.150 nan 0.000 0.443 50 L N -0.726 120.497 121.223 0.001 0.000 2.141 50 L HA -0.152 4.189 4.340 0.001 0.000 0.209 50 L C 2.987 179.873 176.870 0.028 0.000 1.094 50 L CA 0.951 55.803 54.840 0.020 0.000 0.763 50 L CB -0.422 41.688 42.059 0.086 0.000 0.908 50 L HN 0.421 nan 8.230 nan 0.000 0.437 51 A N -0.116 122.725 122.820 0.034 0.000 1.968 51 A HA -0.144 4.177 4.320 0.001 0.000 0.217 51 A C 2.403 179.995 177.584 0.012 0.000 1.169 51 A CA 1.114 53.169 52.037 0.030 0.000 0.638 51 A CB -0.344 18.676 19.000 0.033 0.000 0.812 51 A HN 0.290 nan 8.150 nan 0.000 0.446 52 R N -0.789 119.713 120.500 0.003 0.000 2.115 52 R HA -0.044 4.297 4.340 0.001 0.000 0.226 52 R C 1.902 178.193 176.300 -0.015 0.000 1.100 52 R CA 1.385 57.481 56.100 -0.006 0.000 0.980 52 R CB -0.128 30.167 30.300 -0.008 0.000 0.875 52 R HN 0.272 nan 8.270 nan 0.000 0.445 53 K N -0.759 119.627 120.400 -0.023 0.000 2.217 53 K HA 0.017 4.338 4.320 0.001 0.000 0.202 53 K C 0.818 177.396 176.600 -0.035 0.000 1.051 53 K CA 1.015 57.279 56.287 -0.038 0.000 0.952 53 K CB 0.178 32.642 32.500 -0.060 0.000 0.736 53 K HN 0.372 nan 8.250 nan 0.000 0.453 54 G N -0.022 108.767 108.800 -0.019 0.000 2.165 54 G HA2 -0.206 3.755 3.960 0.001 0.000 0.226 54 G HA3 -0.206 3.755 3.960 0.001 0.000 0.226 54 G C 0.557 175.452 174.900 -0.008 0.000 1.035 54 G CA 0.292 45.387 45.100 -0.009 0.000 0.744 54 G HN 0.244 nan 8.290 nan 0.000 0.501 55 V N -2.200 117.711 119.914 -0.006 0.000 3.263 55 V HA 0.657 4.778 4.120 0.001 0.000 0.248 55 V C 1.255 177.442 176.094 0.154 0.000 1.145 55 V CA 1.284 63.590 62.300 0.010 0.000 1.107 55 V CB -0.257 31.457 31.823 -0.181 0.000 0.797 55 V HN 1.170 nan 8.190 nan 0.000 0.467 56 I N -1.752 118.898 120.570 0.134 0.000 3.108 56 I HA 0.772 4.943 4.170 0.001 0.000 0.312 56 I C -0.698 175.467 176.117 0.079 0.000 1.095 56 I CA -0.873 60.510 61.300 0.138 0.000 1.000 56 I CB 2.301 40.397 38.000 0.160 0.000 1.229 56 I HN 0.075 nan 8.210 nan 0.000 0.454 57 E N 3.148 123.388 120.200 0.066 0.000 2.234 57 E HA 0.548 4.898 4.350 0.001 0.000 0.266 57 E C -1.619 175.007 176.600 0.042 0.000 0.877 57 E CA -0.812 55.615 56.400 0.046 0.000 0.758 57 E CB 2.081 31.803 29.700 0.036 0.000 1.170 57 E HN 0.661 nan 8.360 nan 0.000 0.415 58 I N 4.536 125.129 120.570 0.037 0.000 2.312 58 I HA 0.175 4.346 4.170 0.001 0.000 0.290 58 I C -0.378 175.755 176.117 0.026 0.000 1.008 58 I CA -0.863 60.458 61.300 0.034 0.000 1.226 58 I CB 1.507 39.529 38.000 0.036 0.000 1.371 58 I HN 0.298 nan 8.210 nan 0.000 0.468 59 V N 5.589 125.517 119.914 0.024 0.000 2.405 59 V HA 0.043 4.164 4.120 0.001 0.000 0.264 59 V C 0.786 176.891 176.094 0.018 0.000 1.048 59 V CA -0.142 62.170 62.300 0.019 0.000 0.966 59 V CB 0.939 32.772 31.823 0.017 0.000 1.015 59 V HN 0.790 nan 8.190 nan 0.000 0.477 60 S N 4.427 120.136 115.700 0.016 0.000 2.516 60 S HA 0.432 4.903 4.470 0.001 0.000 0.282 60 S C 1.379 175.987 174.600 0.013 0.000 1.286 60 S CA 0.769 58.978 58.200 0.015 0.000 1.066 60 S CB 0.065 63.272 63.200 0.012 0.000 0.884 60 S HN 1.554 nan 8.310 nan 0.000 0.491 61 G N 3.671 112.479 108.800 0.014 0.000 2.383 61 G HA2 -0.222 3.739 3.960 0.001 0.000 0.229 61 G HA3 -0.222 3.739 3.960 0.001 0.000 0.229 61 G C 0.370 175.278 174.900 0.013 0.000 1.089 61 G CA 0.054 45.161 45.100 0.012 0.000 0.640 61 G HN 1.526 nan 8.290 nan 0.000 0.510 62 A N 1.008 123.836 122.820 0.014 0.000 2.488 62 A HA 0.610 4.930 4.320 0.001 0.000 0.249 62 A C 1.033 178.627 177.584 0.017 0.000 1.083 62 A CA 1.178 53.224 52.037 0.014 0.000 0.768 62 A CB 0.169 19.177 19.000 0.013 0.000 1.017 62 A HN 2.082 nan 8.150 nan 0.000 0.496 63 S N 2.646 118.356 115.700 0.016 0.000 2.564 63 S HA 0.386 4.857 4.470 0.001 0.000 0.278 63 S C 0.530 175.144 174.600 0.023 0.000 1.333 63 S CA -0.214 57.998 58.200 0.019 0.000 1.048 63 S CB 0.252 63.462 63.200 0.018 0.000 0.900 63 S HN 0.802 nan 8.310 nan 0.000 0.505 64 R N 0.641 121.158 120.500 0.029 0.000 3.516 64 R HA -0.138 4.202 4.340 0.001 0.000 0.271 64 R C 0.615 176.932 176.300 0.029 0.000 1.098 64 R CA 0.654 56.775 56.100 0.036 0.000 0.732 64 R CB -2.343 27.979 30.300 0.037 0.000 1.152 64 R HN 0.931 nan 8.270 nan 0.000 0.455 65 G N 0.955 109.772 108.800 0.028 0.000 3.343 65 G HA2 0.416 4.377 3.960 0.001 0.000 0.264 65 G HA3 0.416 4.377 3.960 0.001 0.000 0.264 65 G C 0.081 174.999 174.900 0.030 0.000 0.884 65 G CA -0.353 44.762 45.100 0.025 0.000 1.916 65 G HN 0.236 nan 8.290 nan 0.000 0.618 66 I N 0.880 121.468 120.570 0.030 0.000 2.411 66 I HA 0.358 4.529 4.170 0.001 0.000 0.284 66 I C 0.015 176.148 176.117 0.027 0.000 1.012 66 I CA -0.727 60.594 61.300 0.035 0.000 1.119 66 I CB 1.796 39.819 38.000 0.038 0.000 1.261 66 I HN 0.104 nan 8.210 nan 0.000 0.448 67 R N 6.439 126.960 120.500 0.034 0.000 2.294 67 R HA 0.585 4.926 4.340 0.001 0.000 0.319 67 R C -0.953 175.378 176.300 0.052 0.000 0.984 67 R CA -0.799 55.321 56.100 0.033 0.000 0.861 67 R CB 1.569 31.888 30.300 0.032 0.000 1.104 67 R HN 0.520 nan 8.270 nan 0.000 0.451 68 L N 5.375 126.623 121.223 0.042 0.000 2.313 68 L HA 0.275 4.615 4.340 0.001 0.000 0.282 68 L C 0.217 177.146 176.870 0.099 0.000 1.092 68 L CA -0.244 54.646 54.840 0.083 0.000 0.831 68 L CB 0.360 42.430 42.059 0.017 0.000 1.159 68 L HN 0.400 nan 8.230 nan 0.000 0.442 76 L N 2.880 124.091 121.223 -0.019 0.000 2.534 76 L HA 0.286 4.627 4.340 0.001 0.000 0.271 76 L C -1.822 174.970 176.870 -0.130 0.000 1.178 76 L CA -1.098 53.715 54.840 -0.045 0.000 0.907 76 L CB 0.735 42.804 42.059 0.018 0.000 1.164 76 L HN 0.251 nan 8.230 nan 0.000 0.482 77 P HA 0.133 nan 4.420 nan 0.000 0.290 77 P C -0.802 176.531 177.300 0.056 0.000 1.276 77 P CA -0.675 62.292 63.100 -0.221 0.000 0.808 77 P CB 1.598 33.179 31.700 -0.198 0.000 0.966 78 L N 5.620 126.930 121.223 0.145 0.000 2.312 78 L HA 0.102 4.443 4.340 0.001 0.000 0.287 78 L C 1.021 177.959 176.870 0.112 0.000 1.091 78 L CA 0.030 54.968 54.840 0.163 0.000 0.846 78 L CB 0.127 42.342 42.059 0.260 0.000 1.219 78 L HN 0.238 nan 8.230 nan 0.000 0.439 79 V N 2.529 122.489 119.914 0.076 0.000 3.649 79 V HA 0.742 4.863 4.120 0.001 0.000 0.275 79 V C 0.893 176.983 176.094 -0.007 0.000 1.281 79 V CA 0.736 63.035 62.300 -0.002 0.000 1.143 79 V CB -1.044 30.695 31.823 -0.139 0.000 0.892 79 V HN 0.949 nan 8.190 nan 0.000 0.441 80 G N 0.262 109.078 108.800 0.027 0.000 2.347 80 G HA2 0.224 4.185 3.960 0.001 0.000 0.224 80 G HA3 0.224 4.185 3.960 0.001 0.000 0.224 80 G C -1.176 173.737 174.900 0.022 0.000 1.318 80 G CA -0.823 44.287 45.100 0.017 0.000 1.016 80 G HN 0.320 nan 8.290 nan 0.000 0.469 81 R N -0.897 119.608 120.500 0.008 0.000 2.637 81 R HA 0.676 5.017 4.340 0.001 0.000 0.291 81 R C -1.094 175.204 176.300 -0.002 0.000 0.963 81 R CA -0.692 55.411 56.100 0.004 0.000 0.901 81 R CB 2.536 32.837 30.300 0.002 0.000 1.160 81 R HN 0.499 nan 8.270 nan 0.000 0.457 82 V N 2.019 121.929 119.914 -0.007 0.000 2.513 82 V HA 0.600 4.721 4.120 0.001 0.000 0.299 82 V C -0.468 175.608 176.094 -0.030 0.000 1.035 82 V CA -0.543 61.748 62.300 -0.016 0.000 0.889 82 V CB 1.649 33.465 31.823 -0.013 0.000 0.988 82 V HN 0.926 nan 8.190 nan 0.000 0.440 83 A N 5.424 128.224 122.820 -0.034 0.000 2.362 83 A HA 0.732 5.053 4.320 0.001 0.000 0.276 83 A C 0.462 178.006 177.584 -0.065 0.000 1.153 83 A CA 0.249 52.263 52.037 -0.039 0.000 0.813 83 A CB 0.715 19.699 19.000 -0.027 0.000 1.081 83 A HN 1.761 nan 8.150 nan 0.000 0.507 84 A N 2.461 125.227 122.820 -0.091 0.000 3.201 84 A HA 0.582 4.903 4.320 0.001 0.000 0.312 84 A C 1.170 178.596 177.584 -0.263 0.000 1.011 84 A CA 0.519 52.451 52.037 -0.174 0.000 0.987 84 A CB -0.815 18.079 19.000 -0.177 0.000 1.060 84 A HN 2.544 nan 8.150 nan 0.000 0.505 85 G N -0.224 108.489 108.800 -0.145 0.000 2.493 85 G HA2 -0.190 3.770 3.960 0.001 0.000 0.206 85 G HA3 -0.190 3.770 3.960 0.001 0.000 0.206 85 G C 0.110 175.083 174.900 0.121 0.000 1.109 85 G CA 0.029 45.135 45.100 0.010 0.000 0.689 85 G HN 0.575 nan 8.290 nan 0.000 0.516 86 E N 2.371 122.612 120.200 0.068 0.000 2.331 86 E HA 0.449 4.800 4.350 0.001 0.000 0.272 86 E C -2.302 174.319 176.600 0.035 0.000 1.036 86 E CA -1.631 54.809 56.400 0.066 0.000 0.864 86 E CB 1.015 30.747 29.700 0.053 0.000 1.035 86 E HN 0.200 nan 8.360 nan 0.000 0.408 87 P HA -0.032 nan 4.420 nan 0.000 0.269 87 P C -0.500 176.806 177.300 0.010 0.000 1.209 87 P CA -0.000 63.112 63.100 0.020 0.000 0.776 87 P CB 0.504 32.217 31.700 0.021 0.000 0.876 95 E N 3.621 123.863 120.200 0.070 0.000 3.701 95 E HA 0.486 4.837 4.350 0.001 0.000 0.206 95 E C 0.599 177.249 176.600 0.082 0.000 1.229 95 E CA -0.010 56.431 56.400 0.070 0.000 1.573 95 E CB 1.627 31.374 29.700 0.079 0.000 1.449 95 E HN 0.841 nan 8.360 nan 0.000 0.618 96 G N -0.379 108.502 108.800 0.136 0.000 2.687 96 G HA2 0.463 4.424 3.960 0.001 0.000 0.291 96 G HA3 0.463 4.424 3.960 0.001 0.000 0.291 96 G C -1.891 173.156 174.900 0.246 0.000 1.420 96 G CA -0.596 44.574 45.100 0.116 0.000 0.796 96 G HN 0.023 nan 8.290 nan 0.000 0.485 97 H N -1.148 117.850 119.070 -0.120 0.000 2.495 97 H HA 0.625 5.182 4.556 0.001 0.000 0.348 97 H C -1.432 173.759 175.328 -0.229 0.000 1.113 97 H CA -0.467 55.544 56.048 -0.063 0.000 1.195 97 H CB 1.590 31.330 29.762 -0.036 0.000 1.521 97 H HN 0.400 nan 8.280 nan 0.000 0.509 98 Y N 1.016 121.345 120.300 0.049 0.000 2.338 98 Y HA 0.172 4.723 4.550 0.002 0.000 0.333 98 Y C 0.287 176.210 175.900 0.037 0.000 0.968 98 Y CA -0.696 57.431 58.100 0.045 0.000 1.123 98 Y CB 1.746 40.222 38.460 0.028 0.000 1.165 98 Y HN 0.531 nan 8.280 nan 0.000 0.452 99 Q N 3.754 123.654 119.800 0.167 0.000 2.815 99 Q HA 0.353 4.694 4.340 0.001 0.000 0.235 99 Q C -1.381 174.693 176.000 0.123 0.000 1.354 99 Q CA -0.144 55.732 55.803 0.121 0.000 0.953 99 Q CB -0.050 28.740 28.738 0.086 0.000 1.613 99 Q HN 0.503 nan 8.270 nan 0.000 0.572 100 V N 2.243 122.235 119.914 0.130 0.000 2.680 100 V HA 0.176 4.297 4.120 0.001 0.000 0.309 100 V C 0.042 176.208 176.094 0.119 0.000 1.052 100 V CA -1.073 61.303 62.300 0.126 0.000 0.908 100 V CB 1.838 33.758 31.823 0.162 0.000 1.001 100 V HN 0.561 nan 8.190 nan 0.000 0.431 101 D N 5.001 125.456 120.400 0.091 0.000 2.450 101 D HA 0.095 4.736 4.640 0.001 0.000 0.247 101 D C -1.688 174.697 176.300 0.141 0.000 1.162 101 D CA -0.985 53.060 54.000 0.075 0.000 0.879 101 D CB 2.200 43.009 40.800 0.015 0.000 1.163 101 D HN 0.246 nan 8.370 nan 0.000 0.472 102 P HA -0.075 nan 4.420 nan 0.000 0.218 102 P C 0.981 178.394 177.300 0.189 0.000 1.152 102 P CA 0.723 63.929 63.100 0.177 0.000 0.826 102 P CB 0.075 31.841 31.700 0.110 0.000 0.790 103 S N -1.226 114.531 115.700 0.095 0.000 2.754 103 S HA 0.082 4.553 4.470 0.001 0.000 0.223 103 S C 1.476 176.069 174.600 -0.011 0.000 0.951 103 S CA -0.125 58.106 58.200 0.051 0.000 0.954 103 S CB -1.401 61.814 63.200 0.025 0.000 0.780 103 S HN 0.026 nan 8.310 nan 0.000 0.509 104 L N -0.222 120.965 121.223 -0.061 0.000 2.418 104 L HA 0.412 4.753 4.340 0.001 0.000 0.218 104 L C -0.356 176.221 176.870 -0.488 0.000 1.125 104 L CA 0.517 55.163 54.840 -0.322 0.000 0.835 104 L CB 0.107 41.862 42.059 -0.506 0.000 0.953 104 L HN 0.277 nan 8.230 nan 0.000 0.454 105 F N -0.729 119.195 119.950 -0.043 0.000 2.541 105 F HA 0.468 4.996 4.527 0.001 0.000 0.331 105 F C 0.185 175.939 175.800 -0.076 0.000 1.057 105 F CA -0.866 57.099 58.000 -0.058 0.000 0.975 105 F CB 0.863 39.824 39.000 -0.064 0.000 1.246 105 F HN -0.424 nan 8.300 nan 0.000 0.484 106 K N 2.536 123.003 120.400 0.112 0.000 2.604 106 K HA 0.438 4.759 4.320 0.001 0.000 0.247 106 K C -2.901 173.673 176.600 -0.043 0.000 0.956 106 K CA -1.742 54.545 56.287 0.000 0.000 0.896 106 K CB 1.482 33.974 32.500 -0.013 0.000 1.131 106 K HN 0.334 nan 8.250 nan 0.000 0.440 107 P HA 0.194 nan 4.420 nan 0.000 0.275 107 P C -0.550 176.624 177.300 -0.211 0.000 1.266 107 P CA -0.455 62.474 63.100 -0.286 0.000 0.793 107 P CB 0.489 31.782 31.700 -0.678 0.000 1.074 108 N N -0.374 118.235 118.700 -0.152 0.000 2.357 108 N HA 0.197 4.938 4.740 0.001 0.000 0.257 108 N C -0.066 175.499 175.510 0.091 0.000 1.250 108 N CA -0.340 52.733 53.050 0.038 0.000 0.862 108 N CB 0.259 38.787 38.487 0.069 0.000 1.066 108 N HN 0.460 nan 8.380 nan 0.000 0.468 109 A N 1.885 124.744 122.820 0.065 0.000 2.388 109 A HA 0.082 4.402 4.320 0.001 0.000 0.257 109 A C 0.389 177.953 177.584 -0.033 0.000 1.095 109 A CA -0.241 51.724 52.037 -0.119 0.000 0.791 109 A CB 0.494 19.233 19.000 -0.435 0.000 1.029 109 A HN 0.727 nan 8.150 nan 0.000 0.489 110 D N -0.005 120.330 120.400 -0.108 0.000 2.514 110 D HA 0.225 4.866 4.640 0.001 0.000 0.249 110 D C -0.076 176.279 176.300 0.092 0.000 1.036 110 D CA 1.227 55.236 54.000 0.016 0.000 0.911 110 D CB 0.326 41.173 40.800 0.078 0.000 1.145 110 D HN 0.591 nan 8.370 nan 0.000 0.495 111 F N -0.662 119.239 119.950 -0.083 0.000 2.745 111 F HA 0.599 5.127 4.527 0.001 0.000 0.316 111 F C -1.825 173.906 175.800 -0.114 0.000 1.155 111 F CA -1.350 56.596 58.000 -0.090 0.000 0.937 111 F CB 1.053 40.009 39.000 -0.073 0.000 1.361 111 F HN -0.398 nan 8.300 nan 0.000 0.472 112 L N 2.008 123.315 121.223 0.142 0.000 2.362 112 L HA 0.694 5.035 4.340 0.001 0.000 0.271 112 L C -1.439 175.502 176.870 0.118 0.000 1.002 112 L CA -0.964 53.877 54.840 0.003 0.000 0.818 112 L CB 2.008 44.029 42.059 -0.062 0.000 1.298 112 L HN 0.563 nan 8.230 nan 0.000 0.420 113 L N 2.739 123.982 121.223 0.033 0.000 2.385 113 L HA 0.472 4.813 4.340 0.001 0.000 0.273 113 L C -0.119 176.742 176.870 -0.016 0.000 0.990 113 L CA -0.224 54.645 54.840 0.048 0.000 0.821 113 L CB 1.913 44.022 42.059 0.083 0.000 1.279 113 L HN 0.457 nan 8.230 nan 0.000 0.412 114 R N 2.762 123.257 120.500 -0.007 0.000 2.296 114 R HA 0.364 4.705 4.340 0.001 0.000 0.323 114 R C -0.973 175.314 176.300 -0.022 0.000 1.067 114 R CA -0.436 55.651 56.100 -0.023 0.000 0.946 114 R CB 0.533 30.831 30.300 -0.003 0.000 0.991 114 R HN 0.452 nan 8.270 nan 0.000 0.448 115 V N 3.852 123.745 119.914 -0.036 0.000 2.521 115 V HA 0.006 4.127 4.120 0.001 0.000 0.286 115 V C 0.490 176.565 176.094 -0.031 0.000 1.034 115 V CA 0.341 62.617 62.300 -0.040 0.000 1.045 115 V CB 1.335 33.127 31.823 -0.052 0.000 0.974 115 V HN 0.725 nan 8.190 nan 0.000 0.480 116 S N 3.922 119.603 115.700 -0.031 0.000 2.601 116 S HA 0.766 5.237 4.470 0.001 0.000 0.312 116 S C -0.028 174.554 174.600 -0.031 0.000 1.107 116 S CA 0.399 58.587 58.200 -0.020 0.000 1.129 116 S CB 0.107 63.302 63.200 -0.009 0.000 0.982 116 S HN 1.644 nan 8.310 nan 0.000 0.469 117 G N 3.907 112.689 108.800 -0.029 0.000 2.354 117 G HA2 0.065 4.025 3.960 0.001 0.000 0.582 117 G HA3 0.065 4.025 3.960 0.001 0.000 0.582 117 G C -0.508 174.341 174.900 -0.085 0.000 1.316 117 G CA -0.610 44.466 45.100 -0.041 0.000 0.995 117 G HN 0.513 nan 8.290 nan 0.000 0.573 118 M N 1.596 121.122 119.600 -0.124 0.000 2.809 118 M HA 0.205 4.686 4.480 0.001 0.000 0.388 118 M C 1.908 178.000 176.300 -0.346 0.000 1.248 118 M CA 0.557 55.792 55.300 -0.109 0.000 0.885 118 M CB 0.214 32.861 32.600 0.079 0.000 1.386 118 M HN 0.925 nan 8.290 nan 0.000 0.509 119 S N -0.135 115.117 115.700 -0.746 0.000 2.461 119 S HA 0.045 4.516 4.470 0.001 0.000 0.228 119 S C 1.238 175.626 174.600 -0.353 0.000 1.005 119 S CA 0.549 58.167 58.200 -0.969 0.000 0.942 119 S CB 0.092 62.663 63.200 -1.048 0.000 0.776 119 S HN 0.409 nan 8.310 nan 0.000 0.514 120 M N 1.246 120.709 119.600 -0.228 0.000 2.756 120 M HA 0.399 4.880 4.480 0.001 0.000 0.320 120 M C 1.221 177.479 176.300 -0.070 0.000 1.245 120 M CA -0.135 55.095 55.300 -0.117 0.000 0.972 120 M CB -0.088 32.452 32.600 -0.100 0.000 1.327 120 M HN 0.386 nan 8.290 nan 0.000 0.505 121 K N 1.268 121.634 120.400 -0.056 0.000 2.026 121 K HA -0.178 4.143 4.320 0.001 0.000 0.208 121 K C 0.750 177.348 176.600 -0.004 0.000 1.048 121 K CA 1.700 57.978 56.287 -0.016 0.000 0.929 121 K CB 0.313 32.825 32.500 0.020 0.000 0.713 121 K HN 0.197 nan 8.250 nan 0.000 0.439 122 D N 0.611 121.013 120.400 0.003 0.000 2.309 122 D HA -0.120 4.521 4.640 0.001 0.000 0.212 122 D C 1.372 177.672 176.300 0.001 0.000 0.968 122 D CA 1.005 55.010 54.000 0.008 0.000 0.882 122 D CB -0.022 40.788 40.800 0.016 0.000 0.918 122 D HN 0.550 nan 8.370 nan 0.000 0.503 123 I N -4.662 115.904 120.570 -0.007 0.000 3.877 123 I HA 0.451 4.621 4.170 0.001 0.000 0.332 123 I C 1.047 177.158 176.117 -0.010 0.000 1.525 123 I CA -0.208 61.087 61.300 -0.008 0.000 1.146 123 I CB 0.348 38.341 38.000 -0.011 0.000 1.137 123 I HN -0.084 nan 8.210 nan 0.000 0.424 124 G N 2.161 110.956 108.800 -0.010 0.000 2.148 124 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 124 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 124 G C 0.004 174.894 174.900 -0.016 0.000 0.981 124 G CA 0.192 45.287 45.100 -0.009 0.000 0.670 124 G HN 0.516 nan 8.290 nan 0.000 0.528 125 I N 1.886 122.440 120.570 -0.026 0.000 2.297 125 I HA 0.426 4.597 4.170 0.001 0.000 0.291 125 I C 0.543 176.636 176.117 -0.041 0.000 1.033 125 I CA -0.497 60.780 61.300 -0.037 0.000 1.253 125 I CB 0.801 38.772 38.000 -0.050 0.000 1.396 125 I HN -0.012 nan 8.210 nan 0.000 0.476 126 M N 3.624 123.204 119.600 -0.033 0.000 2.705 126 M HA 0.307 4.788 4.480 0.001 0.000 0.311 126 M C -0.389 175.894 176.300 -0.029 0.000 1.214 126 M CA -0.921 54.363 55.300 -0.026 0.000 0.920 126 M CB 1.123 33.715 32.600 -0.013 0.000 1.687 126 M HN 0.337 nan 8.290 nan 0.000 0.481 127 D N 0.527 120.915 120.400 -0.019 0.000 2.412 127 D HA 0.385 5.026 4.640 0.001 0.000 0.257 127 D C 1.070 177.363 176.300 -0.011 0.000 1.217 127 D CA 1.939 55.930 54.000 -0.015 0.000 0.897 127 D CB 0.232 41.032 40.800 0.001 0.000 1.132 127 D HN 0.809 nan 8.370 nan 0.000 0.493 128 G N 3.330 112.121 108.800 -0.016 0.000 2.201 128 G HA2 -0.219 3.742 3.960 0.001 0.000 0.212 128 G HA3 -0.219 3.742 3.960 0.001 0.000 0.212 128 G C -0.022 174.861 174.900 -0.029 0.000 0.994 128 G CA -0.144 44.947 45.100 -0.014 0.000 0.644 128 G HN 0.588 nan 8.290 nan 0.000 0.508 129 D N 0.674 121.052 120.400 -0.037 0.000 2.399 129 D HA 0.451 5.092 4.640 0.001 0.000 0.241 129 D C 0.954 177.210 176.300 -0.074 0.000 1.133 129 D CA 0.141 54.110 54.000 -0.052 0.000 0.890 129 D CB 0.791 41.564 40.800 -0.046 0.000 1.201 129 D HN 0.305 nan 8.370 nan 0.000 0.432 130 L N 2.387 123.546 121.223 -0.106 0.000 2.268 130 L HA 0.221 4.561 4.340 0.001 0.000 0.289 130 L C -0.077 176.712 176.870 -0.135 0.000 1.064 130 L CA -0.836 53.917 54.840 -0.145 0.000 0.824 130 L CB 0.425 42.332 42.059 -0.254 0.000 1.202 130 L HN 0.130 nan 8.230 nan 0.000 0.433 131 L N 4.193 125.341 121.223 -0.126 0.000 2.278 131 L HA 0.473 4.814 4.340 0.001 0.000 0.287 131 L C 0.497 177.224 176.870 -0.238 0.000 1.072 131 L CA 0.115 54.864 54.840 -0.151 0.000 0.819 131 L CB 1.012 43.001 42.059 -0.117 0.000 1.176 131 L HN 0.650 nan 8.230 nan 0.000 0.435 132 A N 5.619 128.235 122.820 -0.339 0.000 2.409 132 A HA 0.599 4.920 4.320 0.001 0.000 0.267 132 A C -0.627 176.632 177.584 -0.542 0.000 1.127 132 A CA -0.356 51.346 52.037 -0.558 0.000 0.795 132 A CB 0.133 18.495 19.000 -1.064 0.000 1.061 132 A HN 0.562 nan 8.150 nan 0.000 0.502 133 V N 3.130 122.658 119.914 -0.642 0.000 2.656 133 V HA 0.287 4.408 4.120 0.001 0.000 0.307 133 V C -0.459 175.245 176.094 -0.651 0.000 1.051 133 V CA -0.616 61.270 62.300 -0.689 0.000 0.893 133 V CB 1.658 32.888 31.823 -0.989 0.000 0.999 133 V HN 0.992 nan 8.190 nan 0.000 0.426 134 H N 3.679 122.491 119.070 -0.430 0.000 2.594 134 H HA 0.364 4.921 4.556 0.001 0.000 0.304 134 H C 0.115 175.356 175.328 -0.146 0.000 1.068 134 H CA -0.371 55.526 56.048 -0.252 0.000 1.308 134 H CB 0.881 30.559 29.762 -0.139 0.000 1.409 134 H HN 0.646 nan 8.280 nan 0.000 0.460 135 K N 4.833 124.964 120.400 -0.448 0.000 2.351 135 K HA 0.136 4.457 4.320 0.001 0.000 0.287 135 K C -0.766 175.622 176.600 -0.353 0.000 1.068 135 K CA 0.406 56.585 56.287 -0.180 0.000 0.998 135 K CB -0.091 32.432 32.500 0.039 0.000 0.968 135 K HN 0.741 nan 8.250 nan 0.000 0.464 136 T N 2.568 117.028 114.554 -0.156 0.000 2.830 136 T HA 0.179 4.530 4.350 0.001 0.000 0.322 136 T C -0.425 174.276 174.700 0.000 0.000 1.501 136 T CA -0.605 61.447 62.100 -0.079 0.000 1.036 136 T CB 1.620 70.474 68.868 -0.023 0.000 1.379 136 T HN 0.577 nan 8.240 nan 0.000 0.493 137 Q N 0.717 120.529 119.800 0.019 0.000 2.350 137 Q HA 0.279 4.620 4.340 0.001 0.000 0.225 137 Q C -0.212 175.818 176.000 0.050 0.000 0.878 137 Q CA 0.022 55.848 55.803 0.040 0.000 0.935 137 Q CB 0.446 29.205 28.738 0.036 0.000 1.099 137 Q HN 0.552 nan 8.270 nan 0.000 0.527 138 D N 1.310 121.738 120.400 0.047 0.000 2.422 138 D HA 0.201 4.841 4.640 0.001 0.000 0.227 138 D C -1.033 175.300 176.300 0.055 0.000 1.190 138 D CA -0.319 53.710 54.000 0.049 0.000 0.905 138 D CB 0.467 41.295 40.800 0.047 0.000 1.034 138 D HN -0.042 nan 8.370 nan 0.000 0.507 139 V N 1.574 121.519 119.914 0.051 0.000 2.638 139 V HA 0.637 4.758 4.120 0.001 0.000 0.306 139 V C 0.128 176.245 176.094 0.037 0.000 1.052 139 V CA -1.160 61.169 62.300 0.048 0.000 0.885 139 V CB 1.676 33.532 31.823 0.056 0.000 0.999 139 V HN 0.251 nan 8.190 nan 0.000 0.424 140 R N 2.181 122.698 120.500 0.028 0.000 2.543 140 R HA 0.460 4.801 4.340 0.001 0.000 0.268 140 R C -0.274 176.037 176.300 0.018 0.000 1.067 140 R CA -0.844 55.268 56.100 0.019 0.000 1.142 140 R CB 0.544 30.853 30.300 0.014 0.000 1.110 140 R HN 0.787 nan 8.270 nan 0.000 0.549 141 N N 0.079 118.785 118.700 0.011 0.000 2.479 141 N HA 0.111 4.852 4.740 0.001 0.000 0.257 141 N C 1.025 176.541 175.510 0.009 0.000 1.232 141 N CA 1.227 54.282 53.050 0.009 0.000 0.920 141 N CB 0.890 39.377 38.487 0.001 0.000 1.105 141 N HN 0.832 nan 8.380 nan 0.000 0.444 142 G N 0.288 109.095 108.800 0.011 0.000 2.241 142 G HA2 -0.267 3.694 3.960 0.001 0.000 0.244 142 G HA3 -0.267 3.694 3.960 0.001 0.000 0.244 142 G C -0.028 174.878 174.900 0.009 0.000 0.998 142 G CA -0.120 44.985 45.100 0.009 0.000 0.621 142 G HN 0.580 nan 8.290 nan 0.000 0.519 143 Q N 0.138 119.946 119.800 0.013 0.000 2.259 143 Q HA 0.550 4.891 4.340 0.001 0.000 0.246 143 Q C 0.179 176.186 176.000 0.012 0.000 0.920 143 Q CA -0.588 55.222 55.803 0.011 0.000 0.895 143 Q CB 2.281 31.028 28.738 0.015 0.000 1.220 143 Q HN 0.168 nan 8.270 nan 0.000 0.439 144 V N 2.844 122.760 119.914 0.002 0.000 2.439 144 V HA 0.133 4.254 4.120 0.001 0.000 0.271 144 V C -0.050 176.042 176.094 -0.003 0.000 1.040 144 V CA -0.120 62.177 62.300 -0.004 0.000 1.002 144 V CB 0.882 32.695 31.823 -0.018 0.000 1.000 144 V HN 0.465 nan 8.190 nan 0.000 0.477 145 V N 6.412 126.331 119.914 0.009 0.000 2.815 145 V HA 0.547 4.668 4.120 0.001 0.000 0.314 145 V C -0.299 175.795 176.094 0.001 0.000 1.064 145 V CA -0.441 61.869 62.300 0.017 0.000 0.952 145 V CB 2.571 34.428 31.823 0.058 0.000 1.020 145 V HN 0.584 nan 8.190 nan 0.000 0.439 146 V N 6.227 126.138 119.914 -0.005 0.000 2.304 146 V HA 0.734 4.855 4.120 0.001 0.000 0.269 146 V C 0.438 176.511 176.094 -0.035 0.000 1.036 146 V CA -0.041 62.252 62.300 -0.012 0.000 0.840 146 V CB 0.560 32.393 31.823 0.016 0.000 1.036 146 V HN 1.010 nan 8.190 nan 0.000 0.466 147 A N 5.203 127.967 122.820 -0.093 0.000 2.337 147 A HA 0.884 5.204 4.320 0.001 0.000 0.331 147 A C -0.201 177.195 177.584 -0.314 0.000 1.137 147 A CA -0.898 50.985 52.037 -0.255 0.000 0.807 147 A CB 1.310 20.112 19.000 -0.330 0.000 1.250 147 A HN 0.729 nan 8.150 nan 0.000 0.468 148 R N 1.358 121.595 120.500 -0.439 0.000 2.360 148 R HA 0.615 4.956 4.340 0.001 0.000 0.318 148 R C -1.656 174.417 176.300 -0.378 0.000 0.950 148 R CA -0.326 55.587 56.100 -0.310 0.000 0.837 148 R CB 0.683 30.864 30.300 -0.199 0.000 1.165 148 R HN 0.673 nan 8.270 nan 0.000 0.458 149 I N 4.279 124.709 120.570 -0.234 0.000 2.390 149 I HA 0.195 4.365 4.170 0.001 0.000 0.283 149 I C -0.491 175.590 176.117 -0.059 0.000 1.016 149 I CA -0.635 60.586 61.300 -0.132 0.000 1.151 149 I CB 1.757 39.725 38.000 -0.054 0.000 1.293 149 I HN 0.655 nan 8.210 nan 0.000 0.458 150 D N 5.308 125.686 120.400 -0.036 0.000 2.803 150 D HA -0.198 4.443 4.640 0.001 0.000 0.233 150 D C -0.135 176.148 176.300 -0.029 0.000 1.182 150 D CA 0.925 54.913 54.000 -0.019 0.000 0.726 150 D CB -0.572 40.228 40.800 0.000 0.000 0.987 150 D HN 0.786 nan 8.370 nan 0.000 0.412 151 D N -0.469 119.905 120.400 -0.043 0.000 3.012 151 D HA -0.233 4.408 4.640 0.001 0.000 0.222 151 D C 0.261 176.534 176.300 -0.045 0.000 1.167 151 D CA 1.450 55.424 54.000 -0.044 0.000 0.854 151 D CB -0.822 39.960 40.800 -0.030 0.000 1.107 151 D HN 0.725 nan 8.370 nan 0.000 0.421 152 E N 0.441 120.609 120.200 -0.054 0.000 2.186 152 E HA 0.365 4.716 4.350 0.001 0.000 0.255 152 E C -0.432 176.125 176.600 -0.071 0.000 0.881 152 E CA -0.645 55.725 56.400 -0.049 0.000 0.752 152 E CB 1.256 30.937 29.700 -0.032 0.000 1.176 152 E HN -0.120 nan 8.360 nan 0.000 0.421 153 V N 3.912 123.787 119.914 -0.065 0.000 2.521 153 V HA 0.218 4.339 4.120 0.001 0.000 0.286 153 V C 0.165 176.223 176.094 -0.061 0.000 1.034 153 V CA 0.142 62.399 62.300 -0.072 0.000 1.045 153 V CB 1.036 32.829 31.823 -0.049 0.000 0.974 153 V HN 0.683 nan 8.190 nan 0.000 0.480 154 T N 4.056 118.565 114.554 -0.075 0.000 2.886 154 T HA 0.475 4.826 4.350 0.001 0.000 0.292 154 T C -0.703 173.966 174.700 -0.053 0.000 1.012 154 T CA -0.449 61.616 62.100 -0.059 0.000 0.982 154 T CB 2.022 70.858 68.868 -0.053 0.000 1.018 154 T HN 0.526 nan 8.240 nan 0.000 0.451 155 V N 2.313 122.197 119.914 -0.051 0.000 2.398 155 V HA 0.917 5.038 4.120 0.001 0.000 0.286 155 V C -0.492 175.574 176.094 -0.047 0.000 1.026 155 V CA -0.115 62.157 62.300 -0.047 0.000 0.868 155 V CB 0.406 32.196 31.823 -0.055 0.000 0.982 155 V HN 1.256 nan 8.190 nan 0.000 0.443 156 A N 6.220 129.026 122.820 -0.022 0.000 2.536 156 A HA 0.731 5.052 4.320 0.001 0.000 0.293 156 A C -0.843 176.745 177.584 0.006 0.000 1.119 156 A CA -0.975 51.055 52.037 -0.013 0.000 0.654 156 A CB 1.233 20.236 19.000 0.006 0.000 1.291 156 A HN 0.844 nan 8.150 nan 0.000 0.439 157 R N 0.243 120.749 120.500 0.009 0.000 2.265 157 R HA 0.494 4.835 4.340 0.001 0.000 0.314 157 R C -0.901 175.418 176.300 0.032 0.000 1.053 157 R CA -0.472 55.638 56.100 0.016 0.000 0.931 157 R CB 0.499 30.805 30.300 0.009 0.000 1.024 157 R HN 0.667 nan 8.270 nan 0.000 0.457 158 L N 3.966 125.212 121.223 0.038 0.000 2.380 158 L HA 0.244 4.585 4.340 0.001 0.000 0.273 158 L C -0.505 176.379 176.870 0.024 0.000 1.138 158 L CA 0.738 55.607 54.840 0.048 0.000 0.832 158 L CB 0.626 42.720 42.059 0.059 0.000 1.124 158 L HN 0.608 nan 8.230 nan 0.000 0.454 159 K N 5.279 125.687 120.400 0.013 0.000 2.865 159 K HA 0.223 4.543 4.320 0.001 0.000 0.215 159 K C -1.230 175.351 176.600 -0.032 0.000 1.120 159 K CA -0.562 55.721 56.287 -0.005 0.000 1.037 159 K CB 0.507 33.007 32.500 0.000 0.000 1.233 159 K HN 0.689 nan 8.250 nan 0.000 0.577 160 K N 2.432 122.804 120.400 -0.047 0.000 2.205 160 K HA 0.222 4.543 4.320 0.001 0.000 0.279 160 K C -0.453 176.109 176.600 -0.063 0.000 1.027 160 K CA -0.525 55.710 56.287 -0.087 0.000 0.932 160 K CB 1.419 33.853 32.500 -0.110 0.000 1.032 160 K HN 0.369 nan 8.250 nan 0.000 0.466 161 Q N 2.325 122.083 119.800 -0.071 0.000 2.719 161 Q HA 0.205 4.546 4.340 0.001 0.000 0.376 161 Q C 0.155 176.122 176.000 -0.054 0.000 0.856 161 Q CA -0.153 55.620 55.803 -0.050 0.000 1.038 161 Q CB 1.336 30.051 28.738 -0.038 0.000 1.418 161 Q HN 1.159 nan 8.270 nan 0.000 0.395 162 G N 1.615 110.377 108.800 -0.063 0.000 2.652 162 G HA2 -0.426 3.535 3.960 0.001 0.000 0.278 162 G HA3 -0.426 3.535 3.960 0.001 0.000 0.278 162 G C 0.538 175.391 174.900 -0.079 0.000 1.263 162 G CA 0.534 45.599 45.100 -0.059 0.000 0.966 162 G HN 0.524 nan 8.290 nan 0.000 0.544 163 N N 1.095 119.757 118.700 -0.064 0.000 2.446 163 N HA 0.127 4.868 4.740 0.001 0.000 0.179 163 N C 0.898 176.359 175.510 -0.081 0.000 1.054 163 N CA 0.891 53.900 53.050 -0.067 0.000 0.905 163 N CB 0.221 38.683 38.487 -0.041 0.000 0.973 163 N HN 0.460 nan 8.380 nan 0.000 0.448 164 K N 1.603 121.957 120.400 -0.076 0.000 2.240 164 K HA 0.334 4.655 4.320 0.001 0.000 0.271 164 K C -1.439 175.096 176.600 -0.109 0.000 1.018 164 K CA -0.257 55.986 56.287 -0.074 0.000 0.874 164 K CB 0.995 33.469 32.500 -0.044 0.000 1.098 164 K HN -0.232 nan 8.250 nan 0.000 0.458 165 V N 4.637 124.467 119.914 -0.140 0.000 2.444 165 V HA 0.234 4.355 4.120 0.001 0.000 0.294 165 V C -0.634 175.418 176.094 -0.070 0.000 1.022 165 V CA -0.800 61.394 62.300 -0.178 0.000 0.850 165 V CB 1.554 33.105 31.823 -0.453 0.000 0.992 165 V HN 0.821 nan 8.190 nan 0.000 0.426 166 E N 4.672 124.853 120.200 -0.032 0.000 2.197 166 E HA 0.528 4.879 4.350 0.001 0.000 0.281 166 E C -1.065 175.560 176.600 0.041 0.000 0.995 166 E CA -0.498 55.909 56.400 0.012 0.000 0.808 166 E CB 1.856 31.561 29.700 0.008 0.000 1.093 166 E HN 0.516 nan 8.360 nan 0.000 0.394 167 L N 4.989 126.253 121.223 0.068 0.000 2.301 167 L HA 0.293 4.634 4.340 0.001 0.000 0.278 167 L C -0.942 175.959 176.870 0.051 0.000 1.022 167 L CA -0.696 54.190 54.840 0.078 0.000 0.854 167 L CB 0.405 42.531 42.059 0.111 0.000 1.226 167 L HN 0.317 nan 8.230 nan 0.000 0.429 168 L N 6.489 127.734 121.223 0.038 0.000 2.305 168 L HA 0.455 4.796 4.340 0.001 0.000 0.281 168 L C -1.927 174.953 176.870 0.017 0.000 1.085 168 L CA -1.135 53.723 54.840 0.030 0.000 0.813 168 L CB 0.544 42.618 42.059 0.025 0.000 1.157 168 L HN 0.302 nan 8.230 nan 0.000 0.436 169 P HA 0.208 nan 4.420 nan 0.000 0.281 169 P C -0.943 176.358 177.300 0.002 0.000 1.264 169 P CA -0.577 62.517 63.100 -0.010 0.000 0.824 169 P CB 1.050 32.758 31.700 0.014 0.000 1.092 170 E N 1.351 121.537 120.200 -0.023 0.000 2.884 170 E HA 0.287 4.637 4.350 0.001 0.000 0.221 170 E C -0.499 176.112 176.600 0.018 0.000 1.137 170 E CA -0.088 56.311 56.400 -0.002 0.000 1.160 170 E CB -0.228 29.463 29.700 -0.014 0.000 1.385 170 E HN 0.364 nan 8.360 nan 0.000 0.442 171 N N -0.274 118.468 118.700 0.069 0.000 2.516 171 N HA 0.065 4.806 4.740 0.001 0.000 0.268 171 N C 0.219 175.819 175.510 0.149 0.000 1.096 171 N CA -0.182 52.951 53.050 0.138 0.000 0.954 171 N CB 1.713 40.360 38.487 0.268 0.000 1.676 171 N HN -0.171 nan 8.380 nan 0.000 0.490 172 S N 1.698 117.462 115.700 0.108 0.000 2.428 172 S HA -0.046 4.425 4.470 0.001 0.000 0.230 172 S C 1.192 175.827 174.600 0.058 0.000 1.014 172 S CA 0.966 59.208 58.200 0.070 0.000 0.957 172 S CB 0.130 63.356 63.200 0.043 0.000 0.784 172 S HN 0.607 nan 8.310 nan 0.000 0.499 173 E N -0.278 119.959 120.200 0.062 0.000 2.230 173 E HA 0.098 4.449 4.350 0.001 0.000 0.192 173 E C -0.438 176.081 176.600 -0.134 0.000 0.987 173 E CA 0.239 56.604 56.400 -0.059 0.000 0.841 173 E CB 0.104 29.722 29.700 -0.136 0.000 0.783 173 E HN 0.381 nan 8.360 nan 0.000 0.481 174 F N 2.154 122.108 119.950 0.006 0.000 2.384 174 F HA 0.145 4.673 4.527 0.002 0.000 0.338 174 F C 0.699 176.504 175.800 0.008 0.000 1.103 174 F CA -0.644 57.361 58.000 0.007 0.000 1.157 174 F CB 0.777 39.781 39.000 0.007 0.000 1.167 174 F HN -0.232 nan 8.300 nan 0.000 0.529 175 K N 2.955 123.460 120.400 0.176 0.000 2.098 175 K HA 0.612 4.933 4.320 0.001 0.000 0.258 175 K C -2.941 173.730 176.600 0.119 0.000 0.973 175 K CA -1.983 54.369 56.287 0.109 0.000 0.898 175 K CB 0.651 33.186 32.500 0.059 0.000 1.057 175 K HN 0.190 nan 8.250 nan 0.000 0.447 176 P HA 0.138 nan 4.420 nan 0.000 0.271 176 P C -0.783 176.556 177.300 0.066 0.000 1.216 176 P CA -0.169 62.971 63.100 0.068 0.000 0.771 176 P CB 0.399 32.129 31.700 0.049 0.000 0.864 177 I N 2.767 123.379 120.570 0.070 0.000 2.337 177 I HA 0.112 4.283 4.170 0.001 0.000 0.291 177 I C 0.008 176.166 176.117 0.068 0.000 1.046 177 I CA -0.515 60.828 61.300 0.072 0.000 1.324 177 I CB 0.648 38.696 38.000 0.080 0.000 1.409 177 I HN -0.002 nan 8.210 nan 0.000 0.494 178 V N 7.829 127.776 119.914 0.055 0.000 2.383 178 V HA 0.309 4.430 4.120 0.001 0.000 0.275 178 V C 0.150 176.273 176.094 0.049 0.000 1.036 178 V CA -0.546 61.778 62.300 0.041 0.000 0.889 178 V CB 1.485 33.323 31.823 0.025 0.000 0.985 178 V HN 0.405 nan 8.190 nan 0.000 0.459 179 V N 3.718 123.660 119.914 0.045 0.000 2.495 179 V HA 0.461 4.582 4.120 0.001 0.000 0.298 179 V C -0.526 175.566 176.094 -0.002 0.000 1.031 179 V CA -0.609 61.727 62.300 0.061 0.000 0.871 179 V CB 2.054 33.982 31.823 0.174 0.000 0.988 179 V HN 0.838 nan 8.190 nan 0.000 0.432 180 D N 3.041 123.449 120.400 0.013 0.000 2.303 180 D HA 0.413 5.054 4.640 0.001 0.000 0.236 180 D C 0.567 176.869 176.300 0.002 0.000 1.068 180 D CA -0.374 53.620 54.000 -0.009 0.000 0.830 180 D CB 2.010 42.810 40.800 0.000 0.000 1.109 180 D HN 0.311 nan 8.370 nan 0.000 0.496 181 L N 3.377 124.583 121.223 -0.028 0.000 2.275 181 L HA 0.047 4.388 4.340 0.001 0.000 0.215 181 L C 2.279 179.156 176.870 0.011 0.000 1.119 181 L CA 0.878 55.715 54.840 -0.005 0.000 0.790 181 L CB -0.168 41.864 42.059 -0.045 0.000 0.919 181 L HN 0.305 nan 8.230 nan 0.000 0.443 182 R N -0.016 120.484 120.500 0.001 0.000 2.280 182 R HA -0.104 4.237 4.340 0.001 0.000 0.207 182 R C 1.392 177.699 176.300 0.012 0.000 1.043 182 R CA 1.066 57.169 56.100 0.005 0.000 1.006 182 R CB -0.027 30.272 30.300 -0.001 0.000 0.885 182 R HN 0.601 nan 8.270 nan 0.000 0.467 183 Q N -1.595 118.217 119.800 0.019 0.000 2.043 183 Q HA 0.177 4.518 4.340 0.001 0.000 0.219 183 Q C -0.232 175.789 176.000 0.033 0.000 0.762 183 Q CA -0.188 55.629 55.803 0.023 0.000 0.943 183 Q CB 0.902 29.651 28.738 0.018 0.000 1.194 183 Q HN 0.069 nan 8.270 nan 0.000 0.447 184 Q N 1.627 121.456 119.800 0.049 0.000 2.372 184 Q HA 0.432 4.772 4.340 0.001 0.000 0.273 184 Q C -1.088 174.970 176.000 0.098 0.000 1.078 184 Q CA -0.664 55.181 55.803 0.070 0.000 0.806 184 Q CB 2.550 31.341 28.738 0.087 0.000 1.332 184 Q HN 0.308 nan 8.270 nan 0.000 0.435 185 S N 1.106 116.857 115.700 0.085 0.000 2.548 185 S HA 0.571 5.042 4.470 0.001 0.000 0.277 185 S C -0.683 174.006 174.600 0.148 0.000 1.315 185 S CA -0.373 57.883 58.200 0.093 0.000 1.050 185 S CB 0.439 63.664 63.200 0.042 0.000 0.918 185 S HN 0.490 nan 8.310 nan 0.000 0.497 186 F N 1.443 121.394 119.950 0.000 0.000 2.557 186 F HA 0.533 5.061 4.527 0.001 0.000 0.316 186 F C -0.677 175.123 175.800 0.001 0.000 1.141 186 F CA -0.129 57.872 58.000 0.001 0.000 0.922 186 F CB 2.293 41.294 39.000 0.003 0.000 1.194 186 F HN 0.722 nan 8.300 nan 0.000 0.443 187 T N 6.749 121.183 114.554 -0.200 0.000 2.937 187 T HA 0.444 4.795 4.350 0.001 0.000 0.297 187 T C -0.649 173.968 174.700 -0.137 0.000 0.991 187 T CA -0.535 61.526 62.100 -0.066 0.000 0.990 187 T CB 1.341 70.168 68.868 -0.068 0.000 0.991 187 T HN 0.262 nan 8.240 nan 0.000 0.440 188 I N 3.925 124.516 120.570 0.036 0.000 2.421 188 I HA 0.131 4.302 4.170 0.001 0.000 0.291 188 I C 1.382 177.508 176.117 0.013 0.000 1.089 188 I CA 0.055 61.380 61.300 0.043 0.000 1.354 188 I CB 0.638 38.708 38.000 0.115 0.000 1.413 188 I HN 0.726 nan 8.210 nan 0.000 0.513 189 E N 4.576 124.777 120.200 0.001 0.000 2.086 189 E HA 0.159 4.510 4.350 0.001 0.000 0.190 189 E C 1.044 177.712 176.600 0.113 0.000 0.975 189 E CA 0.425 56.854 56.400 0.048 0.000 0.813 189 E CB 0.531 30.266 29.700 0.057 0.000 0.768 189 E HN 0.844 nan 8.360 nan 0.000 0.457 190 G N 0.200 109.045 108.800 0.076 0.000 2.342 190 G HA2 0.344 4.304 3.960 0.001 0.000 0.297 190 G HA3 0.344 4.304 3.960 0.001 0.000 0.297 190 G C -2.063 172.833 174.900 -0.006 0.000 1.313 190 G CA -0.798 44.317 45.100 0.025 0.000 0.830 190 G HN 0.041 nan 8.290 nan 0.000 0.506 191 L N 1.002 122.214 121.223 -0.019 0.000 2.295 191 L HA 0.836 5.177 4.340 0.001 0.000 0.285 191 L C 0.737 177.562 176.870 -0.075 0.000 1.035 191 L CA -0.465 54.370 54.840 -0.010 0.000 0.806 191 L CB 1.282 43.370 42.059 0.049 0.000 1.214 191 L HN 1.195 nan 8.230 nan 0.000 0.426 192 A N 4.683 127.456 122.820 -0.078 0.000 2.395 192 A HA 0.443 4.763 4.320 0.001 0.000 0.286 192 A C 0.803 178.326 177.584 -0.101 0.000 1.193 192 A CA 0.161 52.127 52.037 -0.118 0.000 0.852 192 A CB -0.114 18.833 19.000 -0.088 0.000 1.118 192 A HN 1.159 nan 8.150 nan 0.000 0.524 193 V N 0.901 120.717 119.914 -0.163 0.000 3.661 193 V HA 0.626 4.747 4.120 0.001 0.000 0.271 193 V C 0.748 176.833 176.094 -0.015 0.000 1.315 193 V CA 0.589 62.830 62.300 -0.099 0.000 1.072 193 V CB -0.732 31.021 31.823 -0.116 0.000 0.830 193 V HN 1.427 nan 8.190 nan 0.000 0.443 194 G N -0.904 107.818 108.800 -0.131 0.000 2.349 194 G HA2 0.534 4.495 3.960 0.001 0.000 0.294 194 G HA3 0.534 4.495 3.960 0.001 0.000 0.294 194 G C -1.967 172.906 174.900 -0.045 0.000 1.380 194 G CA -0.023 45.109 45.100 0.053 0.000 0.811 194 G HN 0.374 nan 8.290 nan 0.000 0.519 195 V N 0.325 120.278 119.914 0.065 0.000 2.760 195 V HA 0.618 4.739 4.120 0.001 0.000 0.309 195 V C -0.562 175.555 176.094 0.039 0.000 1.077 195 V CA -0.546 61.755 62.300 0.002 0.000 0.910 195 V CB 1.762 33.578 31.823 -0.011 0.000 1.008 195 V HN 0.685 nan 8.190 nan 0.000 0.424 196 I N 4.276 124.839 120.570 -0.012 0.000 2.406 196 I HA 0.611 4.782 4.170 0.001 0.000 0.290 196 I C -0.143 175.944 176.117 -0.050 0.000 0.999 196 I CA -0.524 60.767 61.300 -0.015 0.000 1.124 196 I CB 1.865 39.846 38.000 -0.032 0.000 1.289 196 I HN 0.489 nan 8.210 nan 0.000 0.441 197 R N 5.202 125.685 120.500 -0.028 0.000 2.494 197 R HA 0.415 4.756 4.340 0.001 0.000 0.305 197 R C -0.000 176.290 176.300 -0.016 0.000 0.959 197 R CA -0.351 55.732 56.100 -0.028 0.000 0.864 197 R CB 1.050 31.341 30.300 -0.015 0.000 1.159 197 R HN 0.813 nan 8.270 nan 0.000 0.446 198 N N 2.205 120.897 118.700 -0.013 0.000 2.166 198 N HA 0.155 4.896 4.740 0.001 0.000 0.222 198 N C 0.200 175.723 175.510 0.022 0.000 1.282 198 N CA 0.486 53.543 53.050 0.012 0.000 0.890 198 N CB 1.458 39.963 38.487 0.031 0.000 1.114 198 N HN 0.704 nan 8.380 nan 0.000 0.494 199 G N 0.000 108.809 108.800 0.015 0.000 5.446 199 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 199 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 199 G CA 0.000 45.112 45.100 0.019 0.000 0.502 199 G HN 0.000 nan 8.290 nan 0.000 0.925