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 2h0t_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMVSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ATELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.714 174.600 0.190 0.000 1.055 26 S CA 0.000 58.250 58.200 0.084 0.000 1.107 26 S CB 0.000 63.239 63.200 0.065 0.000 0.593 27 P HA 0.277 nan 4.420 nan 0.000 0.289 27 P C -0.888 176.324 177.300 -0.147 0.000 1.299 27 P CA -0.513 62.578 63.100 -0.014 0.000 0.766 27 P CB 0.378 32.048 31.700 -0.050 0.000 1.226 28 Q N -0.135 119.464 119.800 -0.336 0.000 2.432 28 Q HA 0.046 4.386 4.340 0.001 0.000 0.264 28 Q C -1.531 174.359 176.000 -0.183 0.000 1.035 28 Q CA -1.123 54.427 55.803 -0.422 0.000 0.908 28 Q CB -0.704 27.848 28.738 -0.310 0.000 1.280 28 Q HN 0.301 nan 8.270 nan 0.000 0.455 29 P HA -0.196 nan 4.420 nan 0.000 0.215 29 P C 1.324 178.549 177.300 -0.125 0.000 1.163 29 P CA 1.404 64.464 63.100 -0.068 0.000 0.894 29 P CB 0.116 31.798 31.700 -0.030 0.000 0.791 30 L N -0.831 120.313 121.223 -0.131 0.000 2.083 30 L HA -0.196 4.145 4.340 0.001 0.000 0.209 30 L C 2.354 179.072 176.870 -0.254 0.000 1.083 30 L CA 1.592 56.320 54.840 -0.187 0.000 0.752 30 L CB -0.858 41.141 42.059 -0.100 0.000 0.899 30 L HN 0.046 nan 8.230 nan 0.000 0.433 31 E N -0.547 119.544 120.200 -0.183 0.000 2.106 31 E HA -0.277 4.074 4.350 0.001 0.000 0.192 31 E C 2.105 178.600 176.600 -0.175 0.000 0.984 31 E CA 0.998 57.298 56.400 -0.166 0.000 0.806 31 E CB -0.029 29.596 29.700 -0.125 0.000 0.750 31 E HN 0.311 nan 8.360 nan 0.000 0.458 32 Q N 1.123 120.829 119.800 -0.157 0.000 2.079 32 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 32 Q C 1.900 177.788 176.000 -0.187 0.000 0.974 32 Q CA 1.294 57.017 55.803 -0.133 0.000 0.840 32 Q CB -0.157 28.529 28.738 -0.086 0.000 0.898 32 Q HN 0.310 nan 8.270 nan 0.000 0.430 33 I N 0.184 120.590 120.570 -0.273 0.000 2.208 33 I HA -0.328 3.843 4.170 0.001 0.000 0.245 33 I C 2.147 177.980 176.117 -0.474 0.000 1.097 33 I CA 1.485 62.548 61.300 -0.395 0.000 1.363 33 I CB -0.246 37.395 38.000 -0.599 0.000 1.051 33 I HN 0.197 nan 8.210 nan 0.000 0.413 34 K N 0.216 120.297 120.400 -0.531 0.000 2.057 34 K HA -0.201 4.120 4.320 0.001 0.000 0.207 34 K C 2.069 178.557 176.600 -0.187 0.000 1.049 34 K CA 1.213 57.256 56.287 -0.407 0.000 0.931 34 K CB -0.301 31.998 32.500 -0.335 0.000 0.714 34 K HN 0.105 nan 8.250 nan 0.000 0.440 35 L N 1.226 122.356 121.223 -0.155 0.000 2.079 35 L HA -0.182 4.159 4.340 0.001 0.000 0.210 35 L C 1.974 178.804 176.870 -0.066 0.000 1.081 35 L CA 1.748 56.535 54.840 -0.088 0.000 0.752 35 L CB -0.506 41.506 42.059 -0.078 0.000 0.896 35 L HN 0.021 nan 8.230 nan 0.000 0.433 36 S N -0.617 115.031 115.700 -0.086 0.000 2.368 36 S HA -0.176 4.294 4.470 0.001 0.000 0.225 36 S C 1.772 176.365 174.600 -0.012 0.000 1.030 36 S CA 1.407 59.577 58.200 -0.049 0.000 0.999 36 S CB -0.276 62.887 63.200 -0.062 0.000 0.844 36 S HN 0.551 nan 8.310 nan 0.000 0.459 37 E N 0.790 120.985 120.200 -0.008 0.000 2.077 37 E HA -0.118 4.232 4.350 0.001 0.000 0.193 37 E C 2.294 178.924 176.600 0.050 0.000 0.989 37 E CA 1.131 57.570 56.400 0.064 0.000 0.800 37 E CB -0.257 29.525 29.700 0.136 0.000 0.746 37 E HN 0.425 nan 8.360 nan 0.000 0.452 38 S N 0.782 116.495 115.700 0.022 0.000 2.359 38 S HA -0.234 4.237 4.470 0.001 0.000 0.224 38 S C 1.989 176.600 174.600 0.017 0.000 1.035 38 S CA 1.478 59.690 58.200 0.020 0.000 1.018 38 S CB -0.048 63.154 63.200 0.003 0.000 0.876 38 S HN 0.231 nan 8.310 nan 0.000 0.448 39 Q N -0.072 119.732 119.800 0.007 0.000 2.123 39 Q HA 0.099 4.439 4.340 0.001 0.000 0.199 39 Q C 2.156 178.166 176.000 0.017 0.000 0.966 39 Q CA 1.213 57.020 55.803 0.007 0.000 0.845 39 Q CB -0.162 28.574 28.738 -0.003 0.000 0.907 39 Q HN 0.521 nan 8.270 nan 0.000 0.439 40 L N -0.441 120.797 121.223 0.025 0.000 2.446 40 L HA 0.070 4.411 4.340 0.001 0.000 0.219 40 L C 0.592 177.488 176.870 0.044 0.000 1.116 40 L CA -0.019 54.843 54.840 0.035 0.000 0.844 40 L CB 0.202 42.289 42.059 0.046 0.000 0.970 40 L HN 0.035 nan 8.230 nan 0.000 0.457 41 S N -0.260 115.468 115.700 0.048 0.000 3.561 41 S HA -0.145 4.326 4.470 0.001 0.000 0.318 41 S C 0.434 175.073 174.600 0.065 0.000 1.181 41 S CA 0.514 58.744 58.200 0.051 0.000 0.916 41 S CB -1.634 61.588 63.200 0.037 0.000 0.966 41 S HN 0.712 nan 8.310 nan 0.000 0.550 42 G N -0.331 108.521 108.800 0.087 0.000 2.818 42 G HA2 0.705 4.665 3.960 0.001 0.000 0.286 42 G HA3 0.705 4.665 3.960 0.001 0.000 0.286 42 G C -0.861 174.138 174.900 0.165 0.000 1.364 42 G CA -1.090 44.076 45.100 0.110 0.000 0.938 42 G HN 0.263 nan 8.290 nan 0.000 0.490 43 R N -0.815 119.811 120.500 0.211 0.000 2.349 43 R HA 0.559 4.900 4.340 0.001 0.000 0.299 43 R C -0.887 175.693 176.300 0.466 0.000 1.027 43 R CA -0.462 55.835 56.100 0.328 0.000 0.958 43 R CB 1.915 32.373 30.300 0.262 0.000 1.047 43 R HN 0.216 nan 8.270 nan 0.000 0.468 44 V N 1.577 121.785 119.914 0.490 0.000 2.555 44 V HA 0.580 4.701 4.120 0.001 0.000 0.302 44 V C 0.282 176.604 176.094 0.379 0.000 1.038 44 V CA -0.684 61.821 62.300 0.342 0.000 0.887 44 V CB 2.008 33.965 31.823 0.223 0.000 0.991 44 V HN 0.955 nan 8.190 nan 0.000 0.434 45 G N 4.064 112.737 108.800 -0.211 0.000 2.530 45 G HA2 0.742 4.703 3.960 0.001 0.000 0.316 45 G HA3 0.742 4.703 3.960 0.001 0.000 0.316 45 G C -1.116 173.704 174.900 -0.133 0.000 1.298 45 G CA -0.503 44.391 45.100 -0.343 0.000 0.948 45 G HN 0.614 nan 8.290 nan 0.000 0.486 46 M N 2.633 122.279 119.600 0.076 0.000 2.413 46 M HA 0.599 5.080 4.480 0.001 0.000 0.287 46 M C -2.133 174.213 176.300 0.077 0.000 1.186 46 M CA -0.807 54.523 55.300 0.050 0.000 0.927 46 M CB 2.249 34.888 32.600 0.065 0.000 1.715 46 M HN 0.313 nan 8.290 nan 0.000 0.478 47 I N 2.655 123.246 120.570 0.035 0.000 2.619 47 I HA 0.416 4.587 4.170 0.001 0.000 0.292 47 I C -1.223 174.905 176.117 0.019 0.000 1.100 47 I CA -0.281 61.042 61.300 0.039 0.000 1.043 47 I CB 2.334 40.359 38.000 0.042 0.000 1.239 47 I HN 0.774 nan 8.210 nan 0.000 0.420 48 E N 7.513 127.718 120.200 0.009 0.000 2.191 48 E HA 0.559 4.909 4.350 0.001 0.000 0.263 48 E C -1.678 174.906 176.600 -0.028 0.000 0.881 48 E CA -0.565 55.827 56.400 -0.012 0.000 0.757 48 E CB 2.187 31.860 29.700 -0.044 0.000 1.147 48 E HN 0.626 nan 8.360 nan 0.000 0.414 49 M N 4.574 124.164 119.600 -0.017 0.000 2.386 49 M HA 0.282 4.762 4.480 0.001 0.000 0.293 49 M C -1.361 174.927 176.300 -0.020 0.000 1.120 49 M CA -0.747 54.541 55.300 -0.019 0.000 0.909 49 M CB 2.013 34.615 32.600 0.003 0.000 1.661 49 M HN 0.516 nan 8.290 nan 0.000 0.452 50 D N 3.533 123.912 120.400 -0.034 0.000 2.417 50 D HA 0.011 4.652 4.640 0.001 0.000 0.250 50 D C 0.664 176.960 176.300 -0.007 0.000 1.166 50 D CA -0.014 53.971 54.000 -0.025 0.000 0.881 50 D CB 1.205 41.984 40.800 -0.034 0.000 1.164 50 D HN 0.750 nan 8.370 nan 0.000 0.467 51 L N 5.696 126.919 121.223 0.000 0.000 2.056 51 L HA -0.065 4.275 4.340 0.001 0.000 0.207 51 L C 2.170 179.035 176.870 -0.009 0.000 1.078 51 L CA 2.177 57.015 54.840 -0.003 0.000 0.749 51 L CB -0.657 41.392 42.059 -0.015 0.000 0.901 51 L HN 0.570 nan 8.230 nan 0.000 0.433 52 A N -1.151 121.660 122.820 -0.015 0.000 1.930 52 A HA -0.141 4.180 4.320 0.001 0.000 0.217 52 A C 2.384 179.962 177.584 -0.011 0.000 1.175 52 A CA 1.917 53.945 52.037 -0.015 0.000 0.627 52 A CB -0.728 18.262 19.000 -0.018 0.000 0.815 52 A HN 0.638 nan 8.150 nan 0.000 0.443 53 S N -3.541 112.152 115.700 -0.011 0.000 2.524 53 S HA 0.426 4.897 4.470 0.001 0.000 0.222 53 S C 1.402 175.997 174.600 -0.009 0.000 1.040 53 S CA 1.156 59.350 58.200 -0.011 0.000 0.915 53 S CB 0.291 63.483 63.200 -0.014 0.000 0.831 53 S HN 1.908 nan 8.310 nan 0.000 0.492 54 G N 1.907 110.702 108.800 -0.008 0.000 2.175 54 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 54 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 54 G C 0.071 174.965 174.900 -0.010 0.000 0.982 54 G CA 0.054 45.151 45.100 -0.005 0.000 0.641 54 G HN 0.732 nan 8.290 nan 0.000 0.527 55 R N 1.266 121.756 120.500 -0.018 0.000 2.502 55 R HA 0.301 4.641 4.340 0.001 0.000 0.292 55 R C -0.383 175.900 176.300 -0.028 0.000 0.998 55 R CA 0.841 56.927 56.100 -0.024 0.000 1.056 55 R CB -0.000 30.279 30.300 -0.034 0.000 0.939 55 R HN 0.129 nan 8.270 nan 0.000 0.411 56 T N 6.594 121.136 114.554 -0.021 0.000 2.749 56 T HA 0.170 4.521 4.350 0.001 0.000 0.295 56 T C 1.028 175.710 174.700 -0.031 0.000 0.936 56 T CA -0.517 61.572 62.100 -0.019 0.000 1.060 56 T CB 1.070 69.936 68.868 -0.003 0.000 0.904 56 T HN 0.510 nan 8.240 nan 0.000 0.500 57 L N 2.720 123.914 121.223 -0.048 0.000 2.286 57 L HA 0.242 4.583 4.340 0.001 0.000 0.203 57 L C 1.142 177.988 176.870 -0.039 0.000 1.068 57 L CA 0.879 55.679 54.840 -0.067 0.000 0.811 57 L CB 0.208 42.189 42.059 -0.130 0.000 0.989 57 L HN 0.568 nan 8.230 nan 0.000 0.467 58 T N -0.255 114.287 114.554 -0.020 0.000 2.916 58 T HA 0.790 5.141 4.350 0.001 0.000 0.298 58 T C -0.990 173.742 174.700 0.052 0.000 1.031 58 T CA -0.549 61.561 62.100 0.017 0.000 0.993 58 T CB 2.143 71.015 68.868 0.007 0.000 1.045 58 T HN 0.037 nan 8.240 nan 0.000 0.454 59 A N 2.802 125.680 122.820 0.096 0.000 2.402 59 A HA 0.695 5.015 4.320 0.001 0.000 0.291 59 A C -1.740 175.974 177.584 0.217 0.000 1.051 59 A CA -0.780 51.328 52.037 0.117 0.000 0.716 59 A CB 1.378 20.418 19.000 0.068 0.000 1.223 59 A HN 0.832 nan 8.150 nan 0.000 0.425 60 W N 4.304 125.614 121.300 0.016 0.000 2.830 60 W HA 0.426 5.086 4.660 0.001 0.000 0.335 60 W C -0.143 176.416 176.519 0.068 0.000 1.043 60 W CA -0.600 56.764 57.345 0.032 0.000 1.239 60 W CB 0.954 30.425 29.460 0.019 0.000 1.378 60 W HN 0.965 nan 8.180 nan 0.000 0.456 61 R N 2.653 122.860 120.500 -0.487 0.000 3.502 61 R HA -0.251 4.089 4.340 0.001 0.000 0.266 61 R C 1.116 177.437 176.300 0.036 0.000 1.077 61 R CA 0.879 56.823 56.100 -0.260 0.000 0.718 61 R CB -1.778 28.421 30.300 -0.167 0.000 1.120 61 R HN 0.491 nan 8.270 nan 0.000 0.457 62 A N 0.235 123.066 122.820 0.020 0.000 2.067 62 A HA -0.135 4.186 4.320 0.001 0.000 0.219 62 A C 1.283 178.914 177.584 0.079 0.000 1.158 62 A CA 1.371 53.451 52.037 0.072 0.000 0.661 62 A CB 0.096 19.129 19.000 0.054 0.000 0.801 62 A HN 0.328 nan 8.150 nan 0.000 0.452 63 D N -0.184 120.243 120.400 0.044 0.000 2.402 63 D HA 0.123 4.763 4.640 0.001 0.000 0.216 63 D C -0.100 176.217 176.300 0.028 0.000 1.128 63 D CA 0.033 54.052 54.000 0.032 0.000 0.833 63 D CB 0.313 41.112 40.800 -0.002 0.000 0.971 63 D HN 0.574 nan 8.370 nan 0.000 0.503 64 E N 0.875 121.119 120.200 0.073 0.000 2.283 64 E HA 0.331 4.682 4.350 0.001 0.000 0.271 64 E C 0.235 176.847 176.600 0.019 0.000 1.031 64 E CA -0.576 55.823 56.400 -0.002 0.000 0.868 64 E CB 1.915 31.582 29.700 -0.056 0.000 1.094 64 E HN -0.147 nan 8.360 nan 0.000 0.401 65 R N 1.606 122.005 120.500 -0.168 0.000 2.441 65 R HA 0.370 4.710 4.340 0.001 0.000 0.284 65 R C -0.810 175.228 176.300 -0.436 0.000 1.070 65 R CA 0.108 56.109 56.100 -0.164 0.000 1.047 65 R CB 0.456 30.663 30.300 -0.154 0.000 1.016 65 R HN 0.325 nan 8.270 nan 0.000 0.477 66 F N 2.086 121.931 119.950 -0.176 0.000 2.591 66 F HA 0.338 4.865 4.527 0.001 0.000 0.309 66 F C -2.100 173.511 175.800 -0.316 0.000 1.098 66 F CA -2.771 55.094 58.000 -0.224 0.000 0.937 66 F CB 2.015 40.842 39.000 -0.289 0.000 1.250 66 F HN 0.304 nan 8.300 nan 0.000 0.447 67 P HA 0.196 nan 4.420 nan 0.000 0.267 67 P C 0.532 177.766 177.300 -0.110 0.000 1.205 67 P CA 0.167 63.236 63.100 -0.051 0.000 0.765 67 P CB 0.559 32.271 31.700 0.020 0.000 0.828 68 M N 2.919 122.466 119.600 -0.088 0.000 2.296 68 M HA -0.103 4.378 4.480 0.001 0.000 0.265 68 M C 1.106 177.546 176.300 0.234 0.000 1.064 68 M CA 0.763 56.079 55.300 0.026 0.000 1.109 68 M CB -0.669 32.003 32.600 0.120 0.000 1.396 68 M HN 0.277 nan 8.290 nan 0.000 0.430 69 V N -3.152 116.867 119.914 0.175 0.000 0.691 69 V HA -0.416 3.705 4.120 0.001 0.000 0.092 69 V C 0.960 177.254 176.094 0.333 0.000 0.769 69 V CA 1.397 63.821 62.300 0.207 0.000 3.097 69 V CB -1.953 29.974 31.823 0.175 0.000 0.182 69 V HN 0.368 nan 8.190 nan 0.000 0.065 70 S N 0.884 116.737 115.700 0.255 0.000 2.547 70 S HA -0.050 4.421 4.470 0.001 0.000 0.235 70 S C 1.752 176.396 174.600 0.074 0.000 0.980 70 S CA 1.658 59.974 58.200 0.194 0.000 0.941 70 S CB -0.824 62.426 63.200 0.083 0.000 0.763 70 S HN 1.590 nan 8.310 nan 0.000 0.532 71 T N 0.245 114.904 114.554 0.175 0.000 3.051 71 T HA -0.100 4.250 4.350 0.001 0.000 0.269 71 T C 1.504 176.267 174.700 0.106 0.000 1.127 71 T CA 0.718 62.895 62.100 0.129 0.000 1.107 71 T CB -0.841 68.166 68.868 0.232 0.000 0.898 71 T HN 0.591 nan 8.240 nan 0.000 0.517 72 F N 1.671 121.671 119.950 0.082 0.000 2.451 72 F HA 0.280 4.807 4.527 0.001 0.000 0.299 72 F C 1.876 177.696 175.800 0.034 0.000 1.101 72 F CA 0.139 58.172 58.000 0.055 0.000 1.436 72 F CB -0.507 38.506 39.000 0.021 0.000 1.074 72 F HN 0.038 nan 8.300 nan 0.000 0.553 73 K N 0.876 120.729 120.400 -0.912 0.000 2.209 73 K HA -0.067 4.254 4.320 0.001 0.000 0.204 73 K C 2.007 178.418 176.600 -0.315 0.000 1.048 73 K CA 1.266 57.072 56.287 -0.802 0.000 0.940 73 K CB -0.288 31.802 32.500 -0.685 0.000 0.729 73 K HN 0.296 nan 8.250 nan 0.000 0.451 74 V N 0.500 120.327 119.914 -0.146 0.000 2.379 74 V HA -0.193 3.927 4.120 0.001 0.000 0.245 74 V C 2.141 178.259 176.094 0.041 0.000 1.044 74 V CA 1.340 63.631 62.300 -0.015 0.000 1.036 74 V CB -0.197 31.654 31.823 0.047 0.000 0.664 74 V HN 0.067 nan 8.190 nan 0.000 0.453 75 V N -0.033 119.924 119.914 0.072 0.000 2.343 75 V HA -0.232 3.889 4.120 0.001 0.000 0.247 75 V C 2.408 178.558 176.094 0.094 0.000 1.051 75 V CA 1.967 64.358 62.300 0.151 0.000 1.036 75 V CB -0.585 31.362 31.823 0.207 0.000 0.654 75 V HN 0.529 nan 8.190 nan 0.000 0.451 76 L N 0.202 121.446 121.223 0.035 0.000 1.990 76 L HA -0.217 4.123 4.340 0.001 0.000 0.213 76 L C 2.318 179.132 176.870 -0.093 0.000 1.072 76 L CA 2.378 57.204 54.840 -0.023 0.000 0.755 76 L CB -1.016 41.013 42.059 -0.050 0.000 0.889 76 L HN 0.360 nan 8.230 nan 0.000 0.432 77 c N 0.169 118.719 118.600 -0.083 0.000 2.448 77 c HA 0.067 4.637 4.570 0.001 0.000 0.280 77 c C 2.716 176.840 174.090 0.057 0.000 1.398 77 c CA 0.338 56.643 56.329 -0.040 0.000 1.774 77 c CB -1.933 40.512 42.510 -0.107 0.000 1.888 77 c HN 0.790 nan 8.230 nan 0.000 0.519 78 G N 0.565 109.391 108.800 0.044 0.000 2.402 78 G HA2 -0.015 3.946 3.960 0.001 0.000 0.216 78 G HA3 -0.015 3.946 3.960 0.001 0.000 0.216 78 G C 1.867 176.651 174.900 -0.193 0.000 1.162 78 G CA 0.928 46.071 45.100 0.071 0.000 0.777 78 G HN 0.573 nan 8.290 nan 0.000 0.539 79 A N 0.185 122.660 122.820 -0.575 0.000 1.933 79 A HA 0.101 4.421 4.320 0.001 0.000 0.218 79 A C 2.591 179.893 177.584 -0.469 0.000 1.175 79 A CA 1.730 53.072 52.037 -1.157 0.000 0.628 79 A CB -0.565 17.809 19.000 -1.043 0.000 0.814 79 A HN 0.240 nan 8.150 nan 0.000 0.444 80 V N 0.134 119.909 119.914 -0.232 0.000 2.295 80 V HA -0.260 3.860 4.120 0.001 0.000 0.246 80 V C 2.545 178.622 176.094 -0.028 0.000 1.049 80 V CA 1.986 64.231 62.300 -0.093 0.000 1.024 80 V CB -0.779 31.022 31.823 -0.037 0.000 0.648 80 V HN 0.575 nan 8.190 nan 0.000 0.447 81 L N 0.046 121.279 121.223 0.017 0.000 2.131 81 L HA -0.143 4.197 4.340 0.001 0.000 0.210 81 L C 2.691 179.577 176.870 0.026 0.000 1.092 81 L CA 1.373 56.245 54.840 0.054 0.000 0.759 81 L CB -0.760 41.352 42.059 0.090 0.000 0.903 81 L HN 0.363 nan 8.230 nan 0.000 0.435 82 A N 0.221 123.038 122.820 -0.005 0.000 1.902 82 A HA -0.206 4.115 4.320 0.001 0.000 0.217 82 A C 2.387 179.988 177.584 0.029 0.000 1.181 82 A CA 1.467 53.534 52.037 0.049 0.000 0.623 82 A CB -0.418 18.653 19.000 0.118 0.000 0.818 82 A HN 0.311 nan 8.150 nan 0.000 0.443 83 R N -0.763 119.728 120.500 -0.015 0.000 2.096 83 R HA -0.066 4.274 4.340 0.001 0.000 0.235 83 R C 2.010 178.320 176.300 0.017 0.000 1.127 83 R CA 1.373 57.474 56.100 0.001 0.000 0.968 83 R CB -0.496 29.794 30.300 -0.018 0.000 0.861 83 R HN 0.385 nan 8.270 nan 0.000 0.440 84 V N 1.458 121.383 119.914 0.019 0.000 2.343 84 V HA -0.246 3.875 4.120 0.001 0.000 0.247 84 V C 1.491 177.600 176.094 0.025 0.000 1.051 84 V CA 1.928 64.244 62.300 0.026 0.000 1.036 84 V CB -0.415 31.429 31.823 0.035 0.000 0.654 84 V HN 0.268 nan 8.190 nan 0.000 0.451 85 D N 0.529 120.946 120.400 0.029 0.000 2.178 85 D HA -0.104 4.537 4.640 0.001 0.000 0.201 85 D C 2.021 178.339 176.300 0.030 0.000 0.980 85 D CA 1.597 55.615 54.000 0.029 0.000 0.842 85 D CB -0.210 40.614 40.800 0.039 0.000 0.948 85 D HN 0.478 nan 8.370 nan 0.000 0.472 86 A N -0.495 122.345 122.820 0.034 0.000 2.238 86 A HA 0.390 4.711 4.320 0.001 0.000 0.208 86 A C 1.780 179.380 177.584 0.027 0.000 1.177 86 A CA 1.102 53.158 52.037 0.033 0.000 0.804 86 A CB -0.170 18.854 19.000 0.040 0.000 0.823 86 A HN 0.248 nan 8.150 nan 0.000 0.482 87 G N -0.620 108.194 108.800 0.024 0.000 2.143 87 G HA2 -0.231 3.730 3.960 0.001 0.000 0.249 87 G HA3 -0.231 3.730 3.960 0.001 0.000 0.249 87 G C 0.290 175.203 174.900 0.022 0.000 0.981 87 G CA 0.501 45.614 45.100 0.021 0.000 0.665 87 G HN 0.455 nan 8.290 nan 0.000 0.528 88 D N -0.007 120.406 120.400 0.023 0.000 2.349 88 D HA 0.309 4.949 4.640 0.001 0.000 0.214 88 D C 0.893 177.205 176.300 0.021 0.000 1.063 88 D CA 1.049 55.062 54.000 0.022 0.000 0.847 88 D CB 0.783 41.597 40.800 0.023 0.000 0.933 88 D HN 0.610 nan 8.370 nan 0.000 0.513 89 E N 0.019 120.232 120.200 0.021 0.000 2.430 89 E HA 0.332 4.682 4.350 0.001 0.000 0.279 89 E C -1.769 174.847 176.600 0.026 0.000 1.003 89 E CA -0.562 55.851 56.400 0.022 0.000 0.801 89 E CB 1.493 31.203 29.700 0.017 0.000 1.313 89 E HN -0.239 nan 8.360 nan 0.000 0.459 90 Q N 2.052 121.870 119.800 0.029 0.000 2.331 90 Q HA 0.427 4.768 4.340 0.001 0.000 0.272 90 Q C 0.289 176.313 176.000 0.040 0.000 1.062 90 Q CA -0.495 55.327 55.803 0.031 0.000 0.806 90 Q CB 2.023 30.777 28.738 0.027 0.000 1.312 90 Q HN 0.555 nan 8.270 nan 0.000 0.431 91 L N 1.207 122.462 121.223 0.053 0.000 2.275 91 L HA -0.162 4.179 4.340 0.001 0.000 0.215 91 L C 1.098 178.001 176.870 0.055 0.000 1.119 91 L CA 1.157 56.044 54.840 0.078 0.000 0.790 91 L CB 0.017 42.142 42.059 0.110 0.000 0.919 91 L HN 0.715 nan 8.230 nan 0.000 0.443 92 E N -0.304 119.918 120.200 0.038 0.000 2.285 92 E HA -0.068 4.282 4.350 0.001 0.000 0.194 92 E C 0.927 177.538 176.600 0.018 0.000 0.997 92 E CA 0.035 56.450 56.400 0.026 0.000 0.845 92 E CB -0.027 29.686 29.700 0.023 0.000 0.782 92 E HN 0.190 nan 8.360 nan 0.000 0.491 93 R N 1.820 122.333 120.500 0.021 0.000 2.480 93 R HA -0.027 4.313 4.340 0.001 0.000 0.303 93 R C -0.319 175.980 176.300 -0.001 0.000 0.985 93 R CA 0.043 56.153 56.100 0.018 0.000 1.051 93 R CB 0.269 30.583 30.300 0.023 0.000 0.935 93 R HN -0.234 nan 8.270 nan 0.000 0.410 94 K N 5.049 125.444 120.400 -0.009 0.000 2.297 94 K HA 0.211 4.531 4.320 0.001 0.000 0.286 94 K C -0.718 175.809 176.600 -0.122 0.000 1.053 94 K CA -0.104 56.133 56.287 -0.084 0.000 0.940 94 K CB 0.650 33.102 32.500 -0.081 0.000 1.019 94 K HN 0.494 nan 8.250 nan 0.000 0.475 95 I N 5.356 125.834 120.570 -0.154 0.000 2.354 95 I HA 0.213 4.384 4.170 0.001 0.000 0.292 95 I C -0.052 175.959 176.117 -0.177 0.000 0.989 95 I CA -0.848 60.413 61.300 -0.065 0.000 1.188 95 I CB 1.063 39.088 38.000 0.041 0.000 1.342 95 I HN 0.545 nan 8.210 nan 0.000 0.457 96 H N 6.491 125.616 119.070 0.092 0.000 2.467 96 H HA 0.420 4.976 4.556 0.001 0.000 0.326 96 H C -1.041 174.324 175.328 0.061 0.000 1.094 96 H CA -0.211 55.828 56.048 -0.016 0.000 1.253 96 H CB 1.605 31.337 29.762 -0.049 0.000 1.439 96 H HN 0.499 nan 8.280 nan 0.000 0.479 97 Y N -0.300 120.049 120.300 0.082 0.000 2.698 97 Y HA 0.665 5.216 4.550 0.001 0.000 0.332 97 Y C -0.381 175.547 175.900 0.047 0.000 1.119 97 Y CA -1.435 56.694 58.100 0.048 0.000 1.109 97 Y CB 1.192 39.663 38.460 0.018 0.000 1.308 97 Y HN 0.316 nan 8.280 nan 0.000 0.499 98 R N 0.106 120.723 120.500 0.196 0.000 2.787 98 R HA 0.284 4.624 4.340 0.001 0.000 0.271 98 R C 0.701 177.085 176.300 0.140 0.000 0.993 98 R CA -0.964 55.193 56.100 0.096 0.000 0.993 98 R CB 1.816 32.151 30.300 0.058 0.000 1.155 98 R HN 0.920 nan 8.270 nan 0.000 0.486 99 Q N 1.124 120.970 119.800 0.077 0.000 2.135 99 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 99 Q C 1.580 177.615 176.000 0.058 0.000 0.981 99 Q CA 1.753 57.600 55.803 0.074 0.000 0.856 99 Q CB 0.269 29.028 28.738 0.036 0.000 0.902 99 Q HN 0.518 nan 8.270 nan 0.000 0.425 100 Q N -0.434 119.390 119.800 0.040 0.000 2.437 100 Q HA -0.162 4.179 4.340 0.001 0.000 0.210 100 Q C 0.392 176.399 176.000 0.011 0.000 0.972 100 Q CA 1.120 56.934 55.803 0.018 0.000 0.903 100 Q CB 0.042 28.784 28.738 0.006 0.000 0.967 100 Q HN 0.455 nan 8.270 nan 0.000 0.486 101 D N 0.947 121.370 120.400 0.038 0.000 2.323 101 D HA 0.136 4.776 4.640 0.001 0.000 0.209 101 D C 0.528 176.824 176.300 -0.006 0.000 0.973 101 D CA 0.162 54.169 54.000 0.012 0.000 0.874 101 D CB 0.292 41.129 40.800 0.061 0.000 0.930 101 D HN 0.246 nan 8.370 nan 0.000 0.521 102 L N 1.418 122.656 121.223 0.024 0.000 2.397 102 L HA 0.193 4.534 4.340 0.001 0.000 0.271 102 L C 0.616 177.489 176.870 0.004 0.000 1.148 102 L CA -0.502 54.343 54.840 0.008 0.000 0.825 102 L CB 1.119 43.199 42.059 0.035 0.000 1.117 102 L HN -0.183 nan 8.230 nan 0.000 0.456 103 V N -1.436 118.483 119.914 0.008 0.000 3.204 103 V HA 0.460 4.580 4.120 0.001 0.000 0.316 103 V C -0.309 175.815 176.094 0.049 0.000 1.160 103 V CA -1.109 61.209 62.300 0.029 0.000 1.044 103 V CB 1.706 33.556 31.823 0.045 0.000 1.136 103 V HN 0.644 nan 8.190 nan 0.000 0.455 104 D N 0.725 121.169 120.400 0.073 0.000 2.531 104 D HA 0.072 4.713 4.640 0.001 0.000 0.239 104 D C -0.447 175.961 176.300 0.181 0.000 1.144 104 D CA 1.166 55.231 54.000 0.108 0.000 0.869 104 D CB -0.586 40.278 40.800 0.106 0.000 1.160 104 D HN 0.956 nan 8.370 nan 0.000 0.484 105 Y N 2.075 122.389 120.300 0.022 0.000 2.883 105 Y HA -0.243 4.308 4.550 0.001 0.000 0.071 105 Y C -0.817 175.092 175.900 0.015 0.000 2.067 105 Y CA 0.543 58.654 58.100 0.020 0.000 1.096 105 Y CB -1.329 37.145 38.460 0.023 0.000 1.764 105 Y HN 0.332 nan 8.280 nan 0.000 0.309 106 S N 6.364 121.857 115.700 -0.346 0.000 2.300 106 S HA 0.213 4.683 4.470 0.001 0.000 0.172 106 S C -1.305 173.120 174.600 -0.292 0.000 1.484 106 S CA -0.122 57.928 58.200 -0.251 0.000 1.265 106 S CB 1.107 64.245 63.200 -0.103 0.000 1.313 106 S HN 0.548 nan 8.310 nan 0.000 0.387 107 P HA -0.108 nan 4.420 nan 0.000 0.216 107 P C 1.158 178.376 177.300 -0.136 0.000 1.150 107 P CA 1.119 64.028 63.100 -0.318 0.000 0.843 107 P CB 0.165 31.639 31.700 -0.377 0.000 0.787 108 V N 0.487 120.347 119.914 -0.090 0.000 2.581 108 V HA -0.079 4.041 4.120 0.001 0.000 0.240 108 V C 2.905 179.072 176.094 0.122 0.000 1.054 108 V CA 1.782 64.098 62.300 0.027 0.000 1.076 108 V CB -1.282 30.560 31.823 0.032 0.000 0.748 108 V HN 0.211 nan 8.190 nan 0.000 0.474 109 S N 1.923 117.660 115.700 0.061 0.000 2.423 109 S HA -0.245 4.225 4.470 0.001 0.000 0.231 109 S C 1.770 176.500 174.600 0.217 0.000 1.014 109 S CA 1.538 59.827 58.200 0.148 0.000 0.965 109 S CB -0.585 62.560 63.200 -0.091 0.000 0.785 109 S HN 0.868 nan 8.310 nan 0.000 0.495 110 E N 1.646 121.889 120.200 0.073 0.000 2.409 110 E HA -0.075 4.275 4.350 0.001 0.000 0.198 110 E C 1.539 178.139 176.600 -0.001 0.000 1.024 110 E CA 0.706 57.138 56.400 0.053 0.000 0.861 110 E CB -0.306 29.387 29.700 -0.011 0.000 0.788 110 E HN 0.535 nan 8.360 nan 0.000 0.521 111 K N -0.074 120.286 120.400 -0.067 0.000 2.444 111 K HA 0.066 4.386 4.320 0.001 0.000 0.193 111 K C -0.013 176.286 176.600 -0.502 0.000 1.024 111 K CA 0.334 56.455 56.287 -0.278 0.000 1.077 111 K CB 0.211 32.486 32.500 -0.374 0.000 0.833 111 K HN 0.301 nan 8.250 nan 0.000 0.517 112 H N -0.228 118.871 119.070 0.048 0.000 2.562 112 H HA 0.198 4.754 4.556 0.001 0.000 0.249 112 H C 0.836 176.060 175.328 -0.172 0.000 1.195 112 H CA -0.210 55.834 56.048 -0.007 0.000 0.938 112 H CB 0.282 30.078 29.762 0.057 0.000 1.891 112 H HN -0.054 nan 8.280 nan 0.000 0.595 113 L N -0.295 120.870 121.223 -0.097 0.000 2.201 113 L HA -0.053 4.288 4.340 0.001 0.000 0.212 113 L C 2.349 179.124 176.870 -0.158 0.000 1.105 113 L CA 1.209 55.925 54.840 -0.208 0.000 0.775 113 L CB -0.087 41.921 42.059 -0.084 0.000 0.913 113 L HN 0.485 nan 8.230 nan 0.000 0.440 114 A N 0.253 123.029 122.820 -0.072 0.000 1.935 114 A HA -0.133 4.188 4.320 0.001 0.000 0.214 114 A C 1.782 179.382 177.584 0.027 0.000 1.178 114 A CA 1.419 53.439 52.037 -0.029 0.000 0.640 114 A CB -0.158 18.830 19.000 -0.020 0.000 0.825 114 A HN 0.532 nan 8.150 nan 0.000 0.447 115 D N -1.984 118.453 120.400 0.061 0.000 2.407 115 D HA 0.346 4.987 4.640 0.001 0.000 0.208 115 D C 0.996 177.345 176.300 0.081 0.000 1.083 115 D CA 0.808 54.883 54.000 0.125 0.000 0.844 115 D CB -0.401 40.476 40.800 0.128 0.000 0.967 115 D HN 0.845 nan 8.370 nan 0.000 0.506 116 G N 0.419 109.182 108.800 -0.062 0.000 2.828 116 G HA2 -0.127 3.833 3.960 0.001 0.000 0.463 116 G HA3 -0.127 3.833 3.960 0.001 0.000 0.463 116 G C -0.734 174.086 174.900 -0.134 0.000 1.394 116 G CA -0.088 44.845 45.100 -0.279 0.000 0.862 116 G HN 0.252 nan 8.290 nan 0.000 0.540 117 M N 0.520 120.075 119.600 -0.075 0.000 2.501 117 M HA 0.491 4.972 4.480 0.001 0.000 0.293 117 M C 0.672 176.917 176.300 -0.091 0.000 1.192 117 M CA -0.368 54.871 55.300 -0.102 0.000 0.886 117 M CB 2.657 35.236 32.600 -0.035 0.000 1.710 117 M HN 1.115 nan 8.290 nan 0.000 0.457 118 T N -1.146 113.356 114.554 -0.087 0.000 2.828 118 T HA 0.285 4.635 4.350 0.001 0.000 0.290 118 T C 1.067 175.747 174.700 -0.033 0.000 1.019 118 T CA -0.849 61.223 62.100 -0.047 0.000 1.031 118 T CB 0.901 69.758 68.868 -0.020 0.000 1.001 118 T HN 0.412 nan 8.240 nan 0.000 0.531 119 V N 2.524 122.431 119.914 -0.011 0.000 2.332 119 V HA -0.066 4.055 4.120 0.001 0.000 0.248 119 V C 2.870 178.964 176.094 -0.001 0.000 1.055 119 V CA 2.449 64.743 62.300 -0.010 0.000 1.038 119 V CB -1.532 30.300 31.823 0.014 0.000 0.651 119 V HN 1.128 nan 8.190 nan 0.000 0.450 120 G N -0.947 107.895 108.800 0.070 0.000 2.418 120 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 120 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 120 G C 1.478 176.428 174.900 0.083 0.000 1.158 120 G CA 0.758 45.973 45.100 0.192 0.000 0.771 120 G HN 0.555 nan 8.290 nan 0.000 0.545 121 E N -0.086 120.121 120.200 0.012 0.000 2.110 121 E HA -0.038 4.313 4.350 0.001 0.000 0.193 121 E C 2.568 179.090 176.600 -0.131 0.000 0.988 121 E CA 0.422 56.794 56.400 -0.048 0.000 0.804 121 E CB -0.153 29.497 29.700 -0.084 0.000 0.745 121 E HN 0.395 nan 8.360 nan 0.000 0.458 122 L N 0.136 121.274 121.223 -0.142 0.000 2.046 122 L HA -0.227 4.114 4.340 0.001 0.000 0.208 122 L C 2.629 179.318 176.870 -0.302 0.000 1.077 122 L CA 0.748 55.477 54.840 -0.185 0.000 0.747 122 L CB -0.341 41.628 42.059 -0.150 0.000 0.896 122 L HN 0.302 nan 8.230 nan 0.000 0.432 123 c N -0.448 117.891 118.600 -0.435 0.000 2.429 123 c HA -0.130 4.440 4.570 0.001 0.000 0.277 123 c C 3.140 176.624 174.090 -1.011 0.000 1.262 123 c CA 0.713 56.547 56.329 -0.824 0.000 1.733 123 c CB -0.881 40.803 42.510 -1.376 0.000 2.010 123 c HN 0.620 nan 8.230 nan 0.000 0.483 124 A N 0.278 122.585 122.820 -0.855 0.000 1.908 124 A HA 0.003 4.324 4.320 0.001 0.000 0.218 124 A C 2.333 179.734 177.584 -0.305 0.000 1.181 124 A CA 2.177 53.875 52.037 -0.565 0.000 0.627 124 A CB -0.841 18.102 19.000 -0.097 0.000 0.818 124 A HN 0.595 nan 8.150 nan 0.000 0.445 125 A N -0.336 122.341 122.820 -0.238 0.000 1.898 125 A HA 0.235 4.556 4.320 0.001 0.000 0.216 125 A C 2.491 179.980 177.584 -0.157 0.000 1.181 125 A CA 1.891 53.839 52.037 -0.148 0.000 0.620 125 A CB -0.933 17.998 19.000 -0.115 0.000 0.819 125 A HN 1.004 nan 8.150 nan 0.000 0.442 126 A N -0.140 122.544 122.820 -0.227 0.000 1.898 126 A HA -0.029 4.291 4.320 0.001 0.000 0.216 126 A C 2.128 179.586 177.584 -0.210 0.000 1.181 126 A CA 1.551 53.462 52.037 -0.210 0.000 0.620 126 A CB -0.500 18.341 19.000 -0.266 0.000 0.819 126 A HN 0.484 nan 8.150 nan 0.000 0.442 127 I N -0.396 120.012 120.570 -0.271 0.000 2.339 127 I HA -0.140 4.031 4.170 0.001 0.000 0.245 127 I C 2.703 178.766 176.117 -0.091 0.000 1.096 127 I CA 1.735 62.922 61.300 -0.188 0.000 1.408 127 I CB -0.323 37.555 38.000 -0.203 0.000 1.092 127 I HN 0.515 nan 8.210 nan 0.000 0.423 128 T N -2.129 112.375 114.554 -0.084 0.000 3.067 128 T HA 0.089 4.439 4.350 0.001 0.000 0.257 128 T C 1.376 176.077 174.700 0.003 0.000 1.105 128 T CA 0.460 62.551 62.100 -0.015 0.000 1.104 128 T CB 0.289 69.166 68.868 0.015 0.000 0.925 128 T HN 0.055 nan 8.240 nan 0.000 0.498 129 M N 0.914 120.512 119.600 -0.004 0.000 2.289 129 M HA 0.339 4.820 4.480 0.001 0.000 0.335 129 M C 0.453 176.826 176.300 0.121 0.000 0.961 129 M CA 0.080 55.410 55.300 0.051 0.000 1.018 129 M CB 0.098 32.710 32.600 0.021 0.000 1.678 129 M HN 0.331 nan 8.290 nan 0.000 0.589 130 S N 1.858 117.595 115.700 0.061 0.000 3.559 130 S HA -0.149 4.322 4.470 0.001 0.000 0.369 130 S C 0.136 174.841 174.600 0.175 0.000 0.987 130 S CA 0.624 58.876 58.200 0.087 0.000 1.187 130 S CB -1.731 61.532 63.200 0.106 0.000 0.914 130 S HN 0.624 nan 8.310 nan 0.000 0.480 131 D N 1.057 121.490 120.400 0.055 0.000 2.358 131 D HA 0.122 4.762 4.640 0.001 0.000 0.258 131 D C 1.064 177.378 176.300 0.025 0.000 1.223 131 D CA -0.249 53.753 54.000 0.003 0.000 0.886 131 D CB 0.339 41.092 40.800 -0.078 0.000 1.120 131 D HN 0.234 nan 8.370 nan 0.000 0.482 132 N N 1.952 120.704 118.700 0.087 0.000 2.270 132 N HA -0.106 4.635 4.740 0.001 0.000 0.181 132 N C 1.565 177.113 175.510 0.063 0.000 1.016 132 N CA 0.562 53.678 53.050 0.110 0.000 0.870 132 N CB 0.120 38.704 38.487 0.161 0.000 0.979 132 N HN 0.300 nan 8.380 nan 0.000 0.431 133 S N 1.076 116.772 115.700 -0.007 0.000 2.383 133 S HA 0.004 4.475 4.470 0.001 0.000 0.227 133 S C 2.151 176.679 174.600 -0.120 0.000 1.026 133 S CA 0.899 59.059 58.200 -0.066 0.000 0.981 133 S CB -0.169 62.954 63.200 -0.127 0.000 0.818 133 S HN 0.451 nan 8.310 nan 0.000 0.472 134 A N 1.804 124.542 122.820 -0.137 0.000 1.908 134 A HA 0.045 4.366 4.320 0.001 0.000 0.218 134 A C 2.363 179.890 177.584 -0.095 0.000 1.181 134 A CA 1.766 53.706 52.037 -0.161 0.000 0.627 134 A CB -1.122 17.784 19.000 -0.158 0.000 0.818 134 A HN 0.514 nan 8.150 nan 0.000 0.445 135 A N 0.130 122.927 122.820 -0.038 0.000 1.902 135 A HA -0.207 4.114 4.320 0.001 0.000 0.217 135 A C 1.944 179.613 177.584 0.143 0.000 1.181 135 A CA 1.902 53.954 52.037 0.025 0.000 0.623 135 A CB -0.640 18.411 19.000 0.085 0.000 0.818 135 A HN 0.532 nan 8.150 nan 0.000 0.443 136 N N 0.072 118.883 118.700 0.184 0.000 2.166 136 N HA -0.073 4.667 4.740 0.001 0.000 0.186 136 N C 1.622 177.283 175.510 0.250 0.000 1.019 136 N CA 1.254 54.500 53.050 0.326 0.000 0.856 136 N CB -0.494 38.151 38.487 0.265 0.000 0.993 136 N HN 0.516 nan 8.380 nan 0.000 0.426 137 L N 0.335 121.595 121.223 0.063 0.000 2.046 137 L HA -0.105 4.236 4.340 0.001 0.000 0.208 137 L C 2.128 179.029 176.870 0.051 0.000 1.077 137 L CA 0.803 55.652 54.840 0.015 0.000 0.747 137 L CB -0.406 41.580 42.059 -0.121 0.000 0.896 137 L HN 0.124 nan 8.230 nan 0.000 0.432 138 L N -1.057 120.179 121.223 0.022 0.000 2.056 138 L HA -0.221 4.119 4.340 0.001 0.000 0.207 138 L C 2.510 179.408 176.870 0.046 0.000 1.078 138 L CA 0.560 55.403 54.840 0.005 0.000 0.749 138 L CB -0.458 41.569 42.059 -0.052 0.000 0.901 138 L HN 0.221 nan 8.230 nan 0.000 0.433 139 L N 0.288 121.572 121.223 0.101 0.000 2.079 139 L HA -0.177 4.163 4.340 0.001 0.000 0.210 139 L C 2.658 179.593 176.870 0.108 0.000 1.081 139 L CA 2.016 56.885 54.840 0.048 0.000 0.752 139 L CB -0.896 41.138 42.059 -0.040 0.000 0.896 139 L HN 0.185 nan 8.230 nan 0.000 0.433 140 A N -1.345 121.654 122.820 0.297 0.000 1.933 140 A HA -0.241 4.079 4.320 0.001 0.000 0.218 140 A C 2.332 180.003 177.584 0.145 0.000 1.175 140 A CA 2.284 54.506 52.037 0.308 0.000 0.628 140 A CB -1.261 17.888 19.000 0.248 0.000 0.814 140 A HN 0.601 nan 8.150 nan 0.000 0.444 141 T N -1.789 112.818 114.554 0.089 0.000 2.962 141 T HA -0.048 4.303 4.350 0.001 0.000 0.270 141 T C 1.233 175.947 174.700 0.024 0.000 1.088 141 T CA 1.539 63.667 62.100 0.047 0.000 1.127 141 T CB -0.736 68.147 68.868 0.024 0.000 0.883 141 T HN 0.856 nan 8.240 nan 0.000 0.493 142 V N -2.552 117.368 119.914 0.009 0.000 3.444 142 V HA 0.739 4.860 4.120 0.001 0.000 0.308 142 V C 1.461 177.555 176.094 0.001 0.000 1.371 142 V CA -0.136 62.152 62.300 -0.019 0.000 1.141 142 V CB -0.829 30.948 31.823 -0.075 0.000 1.037 142 V HN 0.711 nan 8.190 nan 0.000 0.433 143 G N -0.960 107.858 108.800 0.030 0.000 2.130 143 G HA2 0.227 4.187 3.960 0.001 0.000 0.216 143 G HA3 0.227 4.187 3.960 0.001 0.000 0.216 143 G C 1.077 175.985 174.900 0.013 0.000 0.999 143 G CA 0.075 45.198 45.100 0.039 0.000 0.686 143 G HN 2.285 nan 8.290 nan 0.000 0.515 144 G N -0.871 107.910 108.800 -0.032 0.000 2.750 144 G HA2 0.047 4.007 3.960 0.001 0.000 0.228 144 G HA3 0.047 4.007 3.960 0.001 0.000 0.228 144 G C -0.753 173.922 174.900 -0.376 0.000 1.367 144 G CA 0.281 45.213 45.100 -0.280 0.000 0.871 144 G HN 0.618 nan 8.290 nan 0.000 0.560 145 P HA -0.097 nan 4.420 nan 0.000 0.216 145 P C 2.291 179.467 177.300 -0.207 0.000 1.154 145 P CA 3.265 66.107 63.100 -0.430 0.000 0.865 145 P CB -0.145 31.254 31.700 -0.500 0.000 0.789 146 A N -0.459 122.276 122.820 -0.142 0.000 1.902 146 A HA -0.070 4.250 4.320 0.001 0.000 0.217 146 A C 2.487 180.054 177.584 -0.028 0.000 1.181 146 A CA 2.022 54.023 52.037 -0.061 0.000 0.623 146 A CB -1.833 17.151 19.000 -0.026 0.000 0.818 146 A HN 0.285 nan 8.150 nan 0.000 0.443 147 G N -0.384 108.399 108.800 -0.029 0.000 2.408 147 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 147 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 147 G C 1.464 176.389 174.900 0.041 0.000 1.150 147 G CA 1.160 46.267 45.100 0.011 0.000 0.776 147 G HN 0.453 nan 8.290 nan 0.000 0.542 148 L N 0.947 122.172 121.223 0.002 0.000 2.093 148 L HA 0.050 4.390 4.340 0.001 0.000 0.208 148 L C 2.870 179.814 176.870 0.124 0.000 1.085 148 L CA 2.289 57.170 54.840 0.068 0.000 0.755 148 L CB -0.858 41.211 42.059 0.016 0.000 0.904 148 L HN 0.156 nan 8.230 nan 0.000 0.435 149 T N -0.249 114.329 114.554 0.040 0.000 2.788 149 T HA -0.127 4.223 4.350 0.001 0.000 0.268 149 T C 1.897 176.626 174.700 0.049 0.000 1.044 149 T CA 1.211 63.330 62.100 0.032 0.000 1.139 149 T CB -0.430 68.430 68.868 -0.015 0.000 0.867 149 T HN 0.507 nan 8.240 nan 0.000 0.454 150 A N 1.068 123.924 122.820 0.060 0.000 1.930 150 A HA -0.005 4.316 4.320 0.001 0.000 0.217 150 A C 1.984 179.622 177.584 0.090 0.000 1.175 150 A CA 1.214 53.286 52.037 0.058 0.000 0.627 150 A CB -0.924 18.112 19.000 0.059 0.000 0.815 150 A HN 0.493 nan 8.150 nan 0.000 0.443 151 F N 0.670 120.621 119.950 0.002 0.000 2.126 151 F HA -0.160 4.368 4.527 0.001 0.000 0.299 151 F C 1.830 177.639 175.800 0.014 0.000 1.096 151 F CA 1.734 59.741 58.000 0.011 0.000 1.255 151 F CB -0.386 38.624 39.000 0.017 0.000 0.997 151 F HN 0.144 nan 8.300 nan 0.000 0.479 152 L N 0.050 121.254 121.223 -0.032 0.000 2.042 152 L HA -0.238 4.103 4.340 0.001 0.000 0.210 152 L C 2.726 179.501 176.870 -0.159 0.000 1.076 152 L CA 1.166 55.925 54.840 -0.135 0.000 0.749 152 L CB -0.650 41.417 42.059 0.012 0.000 0.893 152 L HN 0.023 nan 8.230 nan 0.000 0.432 153 R N -0.010 120.437 120.500 -0.087 0.000 2.096 153 R HA -0.162 4.179 4.340 0.001 0.000 0.235 153 R C 2.149 178.385 176.300 -0.106 0.000 1.127 153 R CA 1.222 57.278 56.100 -0.073 0.000 0.968 153 R CB -0.632 29.647 30.300 -0.035 0.000 0.861 153 R HN 0.529 nan 8.270 nan 0.000 0.440 154 Q N -0.083 119.631 119.800 -0.144 0.000 2.224 154 Q HA 0.038 4.379 4.340 0.001 0.000 0.203 154 Q C 1.513 177.388 176.000 -0.209 0.000 0.970 154 Q CA 0.809 56.522 55.803 -0.150 0.000 0.865 154 Q CB 0.143 28.813 28.738 -0.114 0.000 0.922 154 Q HN 0.310 nan 8.270 nan 0.000 0.445 155 I N -0.829 119.545 120.570 -0.326 0.000 3.861 155 I HA 0.154 4.324 4.170 0.001 0.000 0.329 155 I C 0.700 176.723 176.117 -0.157 0.000 1.321 155 I CA 0.252 61.388 61.300 -0.272 0.000 1.126 155 I CB 0.216 37.967 38.000 -0.415 0.000 1.018 155 I HN 0.318 nan 8.210 nan 0.000 0.407 156 G N 1.605 110.330 108.800 -0.125 0.000 2.141 156 G HA2 -0.244 3.717 3.960 0.001 0.000 0.242 156 G HA3 -0.244 3.717 3.960 0.001 0.000 0.242 156 G C -0.023 174.840 174.900 -0.061 0.000 0.982 156 G CA -0.029 45.026 45.100 -0.076 0.000 0.662 156 G HN 0.421 nan 8.290 nan 0.000 0.527 157 D N 0.300 120.657 120.400 -0.072 0.000 2.396 157 D HA 0.363 5.004 4.640 0.001 0.000 0.225 157 D C 0.921 177.201 176.300 -0.034 0.000 1.121 157 D CA -0.524 53.452 54.000 -0.041 0.000 0.853 157 D CB -0.139 40.642 40.800 -0.031 0.000 1.043 157 D HN 0.327 nan 8.370 nan 0.000 0.500 158 N N 2.070 120.755 118.700 -0.024 0.000 2.235 158 N HA 0.065 4.806 4.740 0.001 0.000 0.209 158 N C 0.913 176.413 175.510 -0.016 0.000 1.122 158 N CA -0.173 52.864 53.050 -0.022 0.000 0.845 158 N CB 1.205 39.680 38.487 -0.021 0.000 1.004 158 N HN 0.166 nan 8.380 nan 0.000 0.499 159 V N -0.789 119.119 119.914 -0.011 0.000 2.948 159 V HA 0.059 4.180 4.120 0.001 0.000 0.234 159 V C 0.820 176.909 176.094 -0.008 0.000 1.205 159 V CA 0.534 62.828 62.300 -0.009 0.000 1.234 159 V CB 0.180 32.002 31.823 -0.001 0.000 1.020 159 V HN 0.090 nan 8.190 nan 0.000 0.491 160 T N 4.348 118.903 114.554 0.003 0.000 2.934 160 T HA 0.299 4.650 4.350 0.001 0.000 0.306 160 T C -0.010 174.688 174.700 -0.004 0.000 1.042 160 T CA 0.386 62.491 62.100 0.007 0.000 1.145 160 T CB -0.055 68.835 68.868 0.035 0.000 0.982 160 T HN 0.634 nan 8.240 nan 0.000 0.544 161 R N 1.703 122.191 120.500 -0.020 0.000 2.548 161 R HA 0.690 5.030 4.340 0.001 0.000 0.280 161 R C -1.963 174.294 176.300 -0.071 0.000 1.061 161 R CA -1.103 54.974 56.100 -0.039 0.000 0.915 161 R CB 0.971 31.244 30.300 -0.045 0.000 1.210 161 R HN 0.421 nan 8.270 nan 0.000 0.442 162 L N 2.090 123.254 121.223 -0.099 0.000 2.322 162 L HA 0.460 4.800 4.340 0.001 0.000 0.281 162 L C -0.791 175.960 176.870 -0.198 0.000 1.014 162 L CA 0.188 54.913 54.840 -0.191 0.000 0.815 162 L CB 2.013 43.919 42.059 -0.255 0.000 1.247 162 L HN 0.864 nan 8.230 nan 0.000 0.421 163 D N 2.027 122.302 120.400 -0.209 0.000 2.457 163 D HA 0.247 4.888 4.640 0.001 0.000 0.254 163 D C -0.005 176.181 176.300 -0.190 0.000 1.097 163 D CA 0.121 54.022 54.000 -0.165 0.000 0.870 163 D CB 0.565 41.304 40.800 -0.101 0.000 1.253 163 D HN 0.373 nan 8.370 nan 0.000 0.500 164 R N -0.658 119.699 120.500 -0.238 0.000 2.930 164 R HA 0.537 4.878 4.340 0.001 0.000 0.257 164 R C -1.132 174.973 176.300 -0.325 0.000 1.107 164 R CA -0.920 55.075 56.100 -0.174 0.000 0.999 164 R CB 1.234 31.507 30.300 -0.045 0.000 1.209 164 R HN -0.070 nan 8.270 nan 0.000 0.486 165 W N -0.325 120.910 121.300 -0.109 0.000 2.213 165 W HA 0.372 5.033 4.660 0.001 0.000 0.356 165 W C 1.426 177.895 176.519 -0.083 0.000 1.273 165 W CA 0.053 57.342 57.345 -0.094 0.000 1.391 165 W CB 0.267 29.704 29.460 -0.039 0.000 1.187 165 W HN 0.796 nan 8.180 nan 0.000 0.649 166 A N 0.525 123.487 122.820 0.236 0.000 1.920 166 A HA -0.343 3.978 4.320 0.001 0.000 0.229 166 A C 1.793 179.476 177.584 0.164 0.000 1.516 166 A CA 3.461 55.631 52.037 0.221 0.000 0.714 166 A CB -1.528 17.631 19.000 0.266 0.000 0.845 166 A HN 0.709 nan 8.150 nan 0.000 0.493 167 T N -1.161 113.479 114.554 0.144 0.000 2.894 167 T HA 0.036 4.387 4.350 0.001 0.000 0.258 167 T C 1.749 176.495 174.700 0.076 0.000 1.043 167 T CA 1.398 63.562 62.100 0.107 0.000 1.141 167 T CB -0.222 68.701 68.868 0.093 0.000 0.873 167 T HN 0.580 nan 8.240 nan 0.000 0.449 168 E N 1.942 122.187 120.200 0.076 0.000 2.204 168 E HA -0.043 4.308 4.350 0.001 0.000 0.194 168 E C 1.945 178.555 176.600 0.017 0.000 0.989 168 E CA 0.437 56.867 56.400 0.050 0.000 0.824 168 E CB -0.671 29.069 29.700 0.066 0.000 0.756 168 E HN 0.552 nan 8.360 nan 0.000 0.477 169 L N -0.939 120.277 121.223 -0.012 0.000 2.549 169 L HA 0.066 4.406 4.340 0.001 0.000 0.229 169 L C 0.983 177.841 176.870 -0.021 0.000 1.158 169 L CA 1.299 56.099 54.840 -0.067 0.000 0.842 169 L CB -0.269 41.669 42.059 -0.202 0.000 0.952 169 L HN -0.049 nan 8.230 nan 0.000 0.452 170 N N 0.453 119.165 118.700 0.020 0.000 2.322 170 N HA -0.065 4.676 4.740 0.001 0.000 0.194 170 N C 1.336 176.863 175.510 0.029 0.000 1.126 170 N CA 0.378 53.452 53.050 0.040 0.000 0.845 170 N CB 0.224 38.747 38.487 0.060 0.000 0.976 170 N HN 0.636 nan 8.380 nan 0.000 0.475 171 E N 1.518 121.728 120.200 0.016 0.000 2.160 171 E HA -0.109 4.242 4.350 0.001 0.000 0.195 171 E C 0.313 176.919 176.600 0.011 0.000 0.991 171 E CA 0.768 57.176 56.400 0.013 0.000 0.810 171 E CB -0.025 29.679 29.700 0.007 0.000 0.742 171 E HN 0.261 nan 8.360 nan 0.000 0.466 172 A N 0.190 123.013 122.820 0.005 0.000 2.640 172 A HA -0.202 4.119 4.320 0.001 0.000 0.300 172 A C 0.084 177.665 177.584 -0.005 0.000 1.499 172 A CA 0.515 52.554 52.037 0.003 0.000 0.759 172 A CB -2.362 16.653 19.000 0.025 0.000 1.048 172 A HN 0.326 nan 8.150 nan 0.000 0.450 173 L N 1.075 122.290 121.223 -0.013 0.000 2.453 173 L HA 0.286 4.626 4.340 0.001 0.000 0.272 173 L C -1.291 175.562 176.870 -0.028 0.000 1.182 173 L CA -1.631 53.199 54.840 -0.016 0.000 0.858 173 L CB 0.293 42.343 42.059 -0.016 0.000 1.120 173 L HN 0.330 nan 8.230 nan 0.000 0.474 174 P HA -0.007 nan 4.420 nan 0.000 0.265 174 P C 0.762 178.034 177.300 -0.047 0.000 1.193 174 P CA 0.555 63.632 63.100 -0.039 0.000 0.765 174 P CB 0.887 32.569 31.700 -0.029 0.000 0.823 175 G N 1.788 110.548 108.800 -0.066 0.000 2.184 175 G HA2 -0.239 3.721 3.960 0.001 0.000 0.264 175 G HA3 -0.239 3.721 3.960 0.001 0.000 0.264 175 G C 0.121 174.985 174.900 -0.061 0.000 0.975 175 G CA 0.283 45.343 45.100 -0.066 0.000 0.642 175 G HN 0.687 nan 8.290 nan 0.000 0.536 176 D N 0.541 120.906 120.400 -0.058 0.000 2.316 176 D HA 0.647 5.287 4.640 0.001 0.000 0.245 176 D C 1.295 177.557 176.300 -0.063 0.000 1.171 176 D CA 0.392 54.361 54.000 -0.051 0.000 0.856 176 D CB 0.898 41.673 40.800 -0.041 0.000 1.090 176 D HN 0.367 nan 8.370 nan 0.000 0.476 177 A N 5.065 127.849 122.820 -0.060 0.000 2.208 177 A HA 0.014 4.334 4.320 0.001 0.000 0.209 177 A C 1.206 178.753 177.584 -0.063 0.000 1.161 177 A CA 0.201 52.199 52.037 -0.065 0.000 0.782 177 A CB -0.029 18.937 19.000 -0.057 0.000 0.816 177 A HN 0.540 nan 8.150 nan 0.000 0.477 178 R N 1.101 121.566 120.500 -0.059 0.000 2.623 178 R HA 0.148 4.489 4.340 0.001 0.000 0.271 178 R C -0.468 175.786 176.300 -0.077 0.000 1.043 178 R CA 0.350 56.411 56.100 -0.065 0.000 1.083 178 R CB 0.065 30.330 30.300 -0.058 0.000 0.974 178 R HN 0.348 nan 8.270 nan 0.000 0.436 179 D N 0.347 120.690 120.400 -0.096 0.000 2.723 179 D HA -0.154 4.486 4.640 0.001 0.000 0.236 179 D C -0.262 175.986 176.300 -0.086 0.000 1.138 179 D CA 1.704 55.636 54.000 -0.114 0.000 0.676 179 D CB -1.124 39.599 40.800 -0.128 0.000 1.069 179 D HN 0.733 nan 8.370 nan 0.000 0.430 180 T N -3.885 110.622 114.554 -0.078 0.000 2.930 180 T HA 0.744 5.095 4.350 0.001 0.000 0.290 180 T C 0.098 174.756 174.700 -0.070 0.000 1.052 180 T CA -0.506 61.543 62.100 -0.086 0.000 1.017 180 T CB 3.431 72.247 68.868 -0.087 0.000 1.137 180 T HN 0.046 nan 8.240 nan 0.000 0.511 181 T N -0.095 114.403 114.554 -0.094 0.000 2.696 181 T HA 0.779 5.130 4.350 0.001 0.000 0.291 181 T C -1.058 173.640 174.700 -0.004 0.000 1.095 181 T CA -0.242 61.834 62.100 -0.040 0.000 1.026 181 T CB 1.456 70.315 68.868 -0.015 0.000 1.390 181 T HN 1.237 nan 8.240 nan 0.000 0.513 182 T N -0.223 114.369 114.554 0.063 0.000 2.916 182 T HA 0.601 4.952 4.350 0.001 0.000 0.292 182 T C -2.308 172.495 174.700 0.173 0.000 1.055 182 T CA -1.759 60.426 62.100 0.141 0.000 1.009 182 T CB 1.496 70.427 68.868 0.104 0.000 1.118 182 T HN 0.268 nan 8.240 nan 0.000 0.497 183 P HA -0.034 nan 4.420 nan 0.000 0.215 183 P C 1.662 179.037 177.300 0.126 0.000 1.153 183 P CA 1.600 64.811 63.100 0.186 0.000 0.853 183 P CB -0.199 31.568 31.700 0.112 0.000 0.788 184 A N -0.842 122.037 122.820 0.097 0.000 1.898 184 A HA -0.156 4.165 4.320 0.001 0.000 0.216 184 A C 2.321 179.943 177.584 0.063 0.000 1.181 184 A CA 2.117 54.194 52.037 0.066 0.000 0.620 184 A CB -1.470 17.559 19.000 0.048 0.000 0.819 184 A HN 0.119 nan 8.150 nan 0.000 0.442 185 S N -0.909 114.832 115.700 0.069 0.000 2.355 185 S HA -0.152 4.318 4.470 0.001 0.000 0.222 185 S C 1.995 176.641 174.600 0.075 0.000 1.031 185 S CA 1.768 60.002 58.200 0.057 0.000 0.993 185 S CB -0.332 62.897 63.200 0.048 0.000 0.859 185 S HN 0.554 nan 8.310 nan 0.000 0.453 186 M N 2.448 122.117 119.600 0.115 0.000 2.117 186 M HA 0.065 4.546 4.480 0.001 0.000 0.262 186 M C 1.978 178.343 176.300 0.108 0.000 1.065 186 M CA 1.389 56.774 55.300 0.141 0.000 1.114 186 M CB -0.973 31.772 32.600 0.242 0.000 1.361 186 M HN 0.244 nan 8.290 nan 0.000 0.408 187 A N -0.325 122.550 122.820 0.092 0.000 1.877 187 A HA 0.052 4.373 4.320 0.001 0.000 0.216 187 A C 2.376 179.991 177.584 0.052 0.000 1.186 187 A CA 2.106 54.182 52.037 0.065 0.000 0.620 187 A CB -1.446 17.585 19.000 0.052 0.000 0.822 187 A HN 0.630 nan 8.150 nan 0.000 0.443 188 A N -1.284 121.564 122.820 0.046 0.000 1.933 188 A HA -0.068 4.252 4.320 0.001 0.000 0.218 188 A C 2.299 179.902 177.584 0.032 0.000 1.175 188 A CA 2.252 54.307 52.037 0.031 0.000 0.628 188 A CB -1.172 17.841 19.000 0.021 0.000 0.814 188 A HN 0.418 nan 8.150 nan 0.000 0.444 189 T N -0.089 114.491 114.554 0.043 0.000 2.777 189 T HA -0.100 4.250 4.350 0.001 0.000 0.266 189 T C 1.835 176.575 174.700 0.067 0.000 1.040 189 T CA 1.480 63.608 62.100 0.046 0.000 1.141 189 T CB -0.313 68.591 68.868 0.060 0.000 0.868 189 T HN 0.328 nan 8.240 nan 0.000 0.444 190 L N 1.288 122.558 121.223 0.077 0.000 2.046 190 L HA 0.059 4.399 4.340 0.001 0.000 0.208 190 L C 2.483 179.393 176.870 0.066 0.000 1.077 190 L CA 1.751 56.641 54.840 0.083 0.000 0.747 190 L CB -0.468 41.640 42.059 0.081 0.000 0.896 190 L HN 0.056 nan 8.230 nan 0.000 0.432 191 R N -0.390 120.140 120.500 0.050 0.000 2.081 191 R HA -0.192 4.149 4.340 0.001 0.000 0.235 191 R C 2.289 178.609 176.300 0.033 0.000 1.131 191 R CA 1.829 57.950 56.100 0.036 0.000 0.960 191 R CB -0.137 30.178 30.300 0.025 0.000 0.856 191 R HN 0.349 nan 8.270 nan 0.000 0.436 192 K N 0.133 120.552 120.400 0.031 0.000 2.057 192 K HA -0.128 4.193 4.320 0.001 0.000 0.207 192 K C 2.085 178.712 176.600 0.045 0.000 1.049 192 K CA 1.526 57.828 56.287 0.024 0.000 0.931 192 K CB -0.124 32.379 32.500 0.004 0.000 0.714 192 K HN 0.221 nan 8.250 nan 0.000 0.440 193 L N 0.575 121.841 121.223 0.072 0.000 2.109 193 L HA -0.139 4.202 4.340 0.001 0.000 0.207 193 L C 2.177 179.094 176.870 0.079 0.000 1.086 193 L CA 0.953 55.856 54.840 0.104 0.000 0.760 193 L CB -0.262 41.884 42.059 0.146 0.000 0.910 193 L HN 0.151 nan 8.230 nan 0.000 0.437 194 L N -1.034 120.228 121.223 0.064 0.000 2.270 194 L HA -0.045 4.295 4.340 0.001 0.000 0.210 194 L C 2.155 179.042 176.870 0.028 0.000 1.104 194 L CA 1.458 56.326 54.840 0.047 0.000 0.804 194 L CB -0.306 41.782 42.059 0.048 0.000 0.937 194 L HN 0.428 nan 8.230 nan 0.000 0.450 195 T N -6.461 108.108 114.554 0.025 0.000 3.009 195 T HA 0.008 4.359 4.350 0.001 0.000 0.267 195 T C 1.539 176.246 174.700 0.012 0.000 0.942 195 T CA 0.399 62.507 62.100 0.013 0.000 0.883 195 T CB -0.012 68.859 68.868 0.006 0.000 1.192 195 T HN 0.157 nan 8.240 nan 0.000 0.524 196 S N 1.440 117.149 115.700 0.016 0.000 2.607 196 S HA 0.073 4.544 4.470 0.001 0.000 0.224 196 S C 1.067 175.675 174.600 0.012 0.000 0.969 196 S CA 0.376 58.583 58.200 0.011 0.000 0.927 196 S CB -0.701 62.504 63.200 0.009 0.000 0.772 196 S HN 0.629 nan 8.310 nan 0.000 0.533 197 Q N -0.793 119.017 119.800 0.016 0.000 2.465 197 Q HA -0.227 4.113 4.340 0.001 0.000 0.248 197 Q C 1.141 177.156 176.000 0.024 0.000 0.819 197 Q CA 1.032 56.845 55.803 0.017 0.000 1.219 197 Q CB -1.513 27.231 28.738 0.010 0.000 1.472 197 Q HN 0.625 nan 8.270 nan 0.000 0.630 198 R N 0.049 120.568 120.500 0.032 0.000 2.090 198 R HA 0.092 4.433 4.340 0.001 0.000 0.228 198 R C 0.868 177.206 176.300 0.064 0.000 1.110 198 R CA 0.778 56.903 56.100 0.042 0.000 0.973 198 R CB 0.175 30.499 30.300 0.040 0.000 0.869 198 R HN 0.195 nan 8.270 nan 0.000 0.440 199 L N 1.031 122.295 121.223 0.067 0.000 2.360 199 L HA 0.194 4.535 4.340 0.001 0.000 0.271 199 L C 0.652 177.544 176.870 0.036 0.000 1.057 199 L CA -0.702 54.178 54.840 0.066 0.000 0.803 199 L CB 1.572 43.674 42.059 0.073 0.000 1.207 199 L HN 0.158 nan 8.230 nan 0.000 0.445 200 S N 0.889 116.605 115.700 0.027 0.000 2.589 200 S HA 0.174 4.644 4.470 0.001 0.000 0.265 200 S C 1.120 175.720 174.600 -0.000 0.000 1.342 200 S CA -0.074 58.133 58.200 0.011 0.000 1.005 200 S CB 1.255 64.459 63.200 0.007 0.000 0.909 200 S HN 0.716 nan 8.310 nan 0.000 0.555 201 A N 1.476 124.292 122.820 -0.006 0.000 1.883 201 A HA -0.143 4.177 4.320 0.001 0.000 0.217 201 A C 2.334 179.900 177.584 -0.029 0.000 1.186 201 A CA 1.781 53.809 52.037 -0.014 0.000 0.624 201 A CB -0.919 18.073 19.000 -0.013 0.000 0.822 201 A HN 0.932 nan 8.150 nan 0.000 0.444 202 R N -0.486 119.993 120.500 -0.034 0.000 2.081 202 R HA -0.098 4.242 4.340 0.001 0.000 0.235 202 R C 2.397 178.647 176.300 -0.083 0.000 1.131 202 R CA 1.689 57.755 56.100 -0.057 0.000 0.960 202 R CB -0.259 30.011 30.300 -0.050 0.000 0.856 202 R HN 0.513 nan 8.270 nan 0.000 0.436 203 S N 0.558 116.223 115.700 -0.058 0.000 2.368 203 S HA -0.139 4.331 4.470 0.001 0.000 0.224 203 S C 1.768 176.327 174.600 -0.068 0.000 1.029 203 S CA 1.083 59.242 58.200 -0.067 0.000 0.988 203 S CB -0.074 63.119 63.200 -0.011 0.000 0.838 203 S HN 0.430 nan 8.310 nan 0.000 0.462 204 Q N 0.626 120.406 119.800 -0.033 0.000 2.084 204 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 204 Q C 2.357 178.327 176.000 -0.050 0.000 0.978 204 Q CA 1.122 56.914 55.803 -0.018 0.000 0.844 204 Q CB -0.183 28.554 28.738 -0.002 0.000 0.898 204 Q HN 0.454 nan 8.270 nan 0.000 0.426 205 R N 0.235 120.690 120.500 -0.076 0.000 2.092 205 R HA -0.171 4.169 4.340 0.001 0.000 0.231 205 R C 2.302 178.493 176.300 -0.181 0.000 1.119 205 R CA 1.376 57.420 56.100 -0.094 0.000 0.970 205 R CB -0.129 30.122 30.300 -0.083 0.000 0.864 205 R HN 0.166 nan 8.270 nan 0.000 0.440 206 Q N 1.030 120.659 119.800 -0.284 0.000 2.046 206 Q HA -0.135 4.205 4.340 0.001 0.000 0.200 206 Q C 1.902 177.500 176.000 -0.670 0.000 0.975 206 Q CA 1.320 56.767 55.803 -0.592 0.000 0.836 206 Q CB -0.266 28.047 28.738 -0.708 0.000 0.896 206 Q HN 0.219 nan 8.270 nan 0.000 0.428 207 L N -0.051 120.986 121.223 -0.309 0.000 2.046 207 L HA -0.097 4.244 4.340 0.001 0.000 0.208 207 L C 2.096 179.007 176.870 0.067 0.000 1.077 207 L CA 1.671 56.522 54.840 0.020 0.000 0.747 207 L CB -0.917 41.208 42.059 0.111 0.000 0.896 207 L HN 0.492 nan 8.230 nan 0.000 0.432 208 L N -0.736 120.490 121.223 0.004 0.000 2.017 208 L HA -0.214 4.127 4.340 0.001 0.000 0.208 208 L C 2.511 179.416 176.870 0.059 0.000 1.073 208 L CA 1.983 56.860 54.840 0.061 0.000 0.745 208 L CB -0.887 41.203 42.059 0.052 0.000 0.894 208 L HN 0.422 nan 8.230 nan 0.000 0.432 209 Q N -1.044 118.729 119.800 -0.045 0.000 2.124 209 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 209 Q C 1.936 177.966 176.000 0.051 0.000 0.977 209 Q CA 2.038 57.812 55.803 -0.048 0.000 0.850 209 Q CB -0.480 28.164 28.738 -0.157 0.000 0.901 209 Q HN 0.612 nan 8.270 nan 0.000 0.429 210 W N -0.130 121.177 121.300 0.012 0.000 2.358 210 W HA -0.100 4.561 4.660 0.001 0.000 0.303 210 W C 2.001 178.522 176.519 0.003 0.000 1.208 210 W CA 0.935 58.280 57.345 0.001 0.000 1.274 210 W CB -0.810 28.646 29.460 -0.006 0.000 1.138 210 W HN 0.323 nan 8.180 nan 0.000 0.515 211 M N -0.627 119.122 119.600 0.248 0.000 2.175 211 M HA -0.166 4.315 4.480 0.001 0.000 0.264 211 M C 1.907 178.268 176.300 0.101 0.000 1.063 211 M CA 1.108 56.501 55.300 0.154 0.000 1.119 211 M CB -0.867 31.823 32.600 0.150 0.000 1.377 211 M HN -0.303 nan 8.290 nan 0.000 0.415 212 V N 0.357 120.322 119.914 0.084 0.000 2.490 212 V HA -0.245 3.876 4.120 0.001 0.000 0.250 212 V C 1.192 177.283 176.094 -0.004 0.000 1.061 212 V CA 1.677 63.974 62.300 -0.006 0.000 1.064 212 V CB -0.613 31.192 31.823 -0.030 0.000 0.670 212 V HN 0.383 nan 8.190 nan 0.000 0.461 213 D N -0.329 120.104 120.400 0.055 0.000 2.336 213 D HA 0.020 4.661 4.640 0.001 0.000 0.229 213 D C 0.605 176.936 176.300 0.051 0.000 1.061 213 D CA 0.135 54.170 54.000 0.058 0.000 0.875 213 D CB -0.406 40.461 40.800 0.111 0.000 0.904 213 D HN 0.469 nan 8.370 nan 0.000 0.525 214 D N 0.624 121.050 120.400 0.043 0.000 2.531 214 D HA -0.090 4.550 4.640 0.001 0.000 0.239 214 D C 1.211 177.522 176.300 0.019 0.000 1.144 214 D CA 0.279 54.297 54.000 0.030 0.000 0.869 214 D CB 0.707 41.520 40.800 0.023 0.000 1.160 214 D HN -0.201 nan 8.370 nan 0.000 0.484 215 R N 3.096 123.609 120.500 0.022 0.000 2.265 215 R HA 0.058 4.399 4.340 0.001 0.000 0.194 215 R C 1.695 178.009 176.300 0.022 0.000 0.931 215 R CA 0.158 56.270 56.100 0.021 0.000 1.032 215 R CB -0.276 30.041 30.300 0.028 0.000 0.980 215 R HN 0.382 nan 8.270 nan 0.000 0.497 216 V N 0.616 120.544 119.914 0.024 0.000 2.283 216 V HA -0.098 4.023 4.120 0.001 0.000 0.243 216 V C 2.101 178.199 176.094 0.006 0.000 1.039 216 V CA 2.239 64.552 62.300 0.020 0.000 1.016 216 V CB -0.355 31.480 31.823 0.019 0.000 0.650 216 V HN 0.304 nan 8.190 nan 0.000 0.449 217 A N -0.859 121.962 122.820 0.002 0.000 2.211 217 A HA 0.407 4.728 4.320 0.001 0.000 0.208 217 A C 2.115 179.695 177.584 -0.008 0.000 1.250 217 A CA 0.896 52.930 52.037 -0.005 0.000 0.935 217 A CB -0.405 18.590 19.000 -0.008 0.000 0.982 217 A HN 0.429 nan 8.150 nan 0.000 0.490 218 G N 1.632 110.428 108.800 -0.006 0.000 2.514 218 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 218 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 218 G C -0.251 174.636 174.900 -0.022 0.000 1.198 218 G CA 1.660 46.750 45.100 -0.016 0.000 0.780 218 G HN 0.442 nan 8.290 nan 0.000 0.565 219 P HA -0.081 nan 4.420 nan 0.000 0.215 219 P C 2.053 179.343 177.300 -0.017 0.000 1.153 219 P CA 0.708 63.798 63.100 -0.017 0.000 0.853 219 P CB -0.115 31.579 31.700 -0.009 0.000 0.788 220 L N -0.626 120.589 121.223 -0.014 0.000 2.017 220 L HA -0.146 4.195 4.340 0.001 0.000 0.208 220 L C 2.171 179.028 176.870 -0.022 0.000 1.073 220 L CA 1.806 56.636 54.840 -0.016 0.000 0.745 220 L CB -1.280 40.770 42.059 -0.014 0.000 0.894 220 L HN -0.118 nan 8.230 nan 0.000 0.432 221 I N -0.643 119.913 120.570 -0.022 0.000 2.163 221 I HA -0.328 3.842 4.170 0.001 0.000 0.243 221 I C 2.654 178.754 176.117 -0.028 0.000 1.085 221 I CA 1.385 62.668 61.300 -0.027 0.000 1.347 221 I CB -0.396 37.592 38.000 -0.021 0.000 1.044 221 I HN 0.271 nan 8.210 nan 0.000 0.408 222 R N 0.621 121.106 120.500 -0.025 0.000 2.105 222 R HA -0.159 4.182 4.340 0.001 0.000 0.239 222 R C 2.521 178.809 176.300 -0.019 0.000 1.135 222 R CA 1.791 57.878 56.100 -0.022 0.000 0.967 222 R CB -0.496 29.786 30.300 -0.030 0.000 0.861 222 R HN 0.495 nan 8.270 nan 0.000 0.442 223 S N 0.444 116.131 115.700 -0.021 0.000 2.442 223 S HA -0.081 4.390 4.470 0.001 0.000 0.236 223 S C 1.886 176.471 174.600 -0.025 0.000 1.007 223 S CA 1.201 59.389 58.200 -0.020 0.000 0.965 223 S CB -0.151 63.038 63.200 -0.018 0.000 0.773 223 S HN 0.269 nan 8.310 nan 0.000 0.504 224 V N -1.952 117.941 119.914 -0.035 0.000 3.528 224 V HA 0.515 4.635 4.120 0.001 0.000 0.294 224 V C 0.355 176.406 176.094 -0.072 0.000 1.404 224 V CA -0.529 61.742 62.300 -0.049 0.000 1.065 224 V CB -0.632 31.160 31.823 -0.052 0.000 0.904 224 V HN 0.361 nan 8.190 nan 0.000 0.435 225 L N 1.831 123.016 121.223 -0.062 0.000 2.375 225 L HA 0.523 4.863 4.340 0.001 0.000 0.271 225 L C -1.999 174.850 176.870 -0.035 0.000 1.107 225 L CA -1.677 53.108 54.840 -0.091 0.000 0.806 225 L CB 1.259 43.300 42.059 -0.029 0.000 1.146 225 L HN 0.114 nan 8.230 nan 0.000 0.447 226 P HA 0.103 nan 4.420 nan 0.000 0.272 226 P C -0.754 176.672 177.300 0.210 0.000 1.230 226 P CA -0.428 62.715 63.100 0.073 0.000 0.788 226 P CB 0.543 32.298 31.700 0.091 0.000 0.949 227 A N 1.514 124.414 122.820 0.133 0.000 2.531 227 A HA 0.409 4.729 4.320 0.001 0.000 0.236 227 A C 1.480 179.128 177.584 0.106 0.000 1.062 227 A CA 0.827 52.922 52.037 0.096 0.000 0.760 227 A CB -1.334 17.692 19.000 0.043 0.000 0.995 227 A HN 0.895 nan 8.150 nan 0.000 0.501 228 G N 0.204 109.021 108.800 0.028 0.000 2.195 228 G HA2 -0.231 3.730 3.960 0.001 0.000 0.246 228 G HA3 -0.231 3.730 3.960 0.001 0.000 0.246 228 G C -0.168 174.595 174.900 -0.229 0.000 0.984 228 G CA 0.235 45.268 45.100 -0.113 0.000 0.633 228 G HN 0.798 nan 8.290 nan 0.000 0.525 229 W N 0.840 122.096 121.300 -0.073 0.000 2.335 229 W HA 0.702 5.362 4.660 0.001 0.000 0.307 229 W C 0.518 177.040 176.519 0.005 0.000 1.117 229 W CA -1.287 56.012 57.345 -0.078 0.000 1.228 229 W CB 0.426 29.809 29.460 -0.128 0.000 1.240 229 W HN 0.168 nan 8.180 nan 0.000 0.468 230 F N 5.522 125.493 119.950 0.035 0.000 2.429 230 F HA 0.480 5.007 4.527 0.001 0.000 0.348 230 F C -0.320 175.527 175.800 0.079 0.000 1.109 230 F CA -0.414 57.605 58.000 0.033 0.000 1.232 230 F CB 0.380 39.374 39.000 -0.011 0.000 1.157 230 F HN 0.209 nan 8.300 nan 0.000 0.564 231 I N 5.230 125.743 120.570 -0.096 0.000 2.656 231 I HA 0.714 4.885 4.170 0.001 0.000 0.292 231 I C -1.623 174.414 176.117 -0.134 0.000 1.144 231 I CA -0.405 60.935 61.300 0.067 0.000 1.038 231 I CB 1.797 39.816 38.000 0.031 0.000 1.244 231 I HN 0.720 nan 8.210 nan 0.000 0.420 232 A N 4.819 127.724 122.820 0.142 0.000 2.486 232 A HA 0.882 5.203 4.320 0.001 0.000 0.300 232 A C -1.678 175.979 177.584 0.122 0.000 1.048 232 A CA -0.140 51.968 52.037 0.118 0.000 0.696 232 A CB 1.325 20.497 19.000 0.285 0.000 1.278 232 A HN 0.884 nan 8.150 nan 0.000 0.405 233 D N -0.207 120.239 120.400 0.077 0.000 2.710 233 D HA 0.603 5.243 4.640 0.001 0.000 0.276 233 D C -1.093 175.232 176.300 0.041 0.000 1.267 233 D CA -0.613 53.421 54.000 0.058 0.000 0.772 233 D CB 1.052 41.873 40.800 0.035 0.000 1.299 233 D HN 0.430 nan 8.370 nan 0.000 0.421 234 K N 0.229 120.643 120.400 0.024 0.000 2.535 234 K HA 0.630 4.950 4.320 0.001 0.000 0.250 234 K C -1.341 175.258 176.600 -0.002 0.000 0.948 234 K CA -0.276 56.016 56.287 0.009 0.000 0.796 234 K CB 1.821 34.324 32.500 0.004 0.000 1.216 234 K HN 0.697 nan 8.250 nan 0.000 0.432 235 T N -0.204 114.349 114.554 -0.002 0.000 2.949 235 T HA 0.939 5.290 4.350 0.001 0.000 0.287 235 T C 0.098 174.810 174.700 0.021 0.000 1.034 235 T CA -0.689 61.410 62.100 -0.002 0.000 1.018 235 T CB 1.793 70.656 68.868 -0.008 0.000 1.135 235 T HN 0.646 nan 8.240 nan 0.000 0.532 236 G N -0.991 107.834 108.800 0.042 0.000 2.646 236 G HA2 0.768 4.729 3.960 0.001 0.000 0.291 236 G HA3 0.768 4.729 3.960 0.001 0.000 0.291 236 G C -1.709 173.235 174.900 0.072 0.000 1.445 236 G CA -0.524 44.619 45.100 0.072 0.000 0.814 236 G HN 1.198 nan 8.290 nan 0.000 0.495 237 A N -0.971 121.890 122.820 0.067 0.000 2.572 237 A HA 1.019 5.339 4.320 0.001 0.000 0.295 237 A C -0.054 177.567 177.584 0.062 0.000 1.072 237 A CA 0.087 52.159 52.037 0.058 0.000 0.691 237 A CB 1.836 20.847 19.000 0.019 0.000 1.291 237 A HN 2.207 nan 8.150 nan 0.000 0.404 241 R N 0.201 120.718 120.500 0.029 0.000 3.627 241 R HA -0.254 4.087 4.340 0.001 0.000 0.281 241 R C 0.877 177.204 176.300 0.045 0.000 1.140 241 R CA 1.252 57.370 56.100 0.031 0.000 0.761 241 R CB -1.908 28.407 30.300 0.025 0.000 1.181 241 R HN 1.010 nan 8.270 nan 0.000 0.472 242 G N -1.907 106.921 108.800 0.046 0.000 2.179 242 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 242 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 242 G C 0.365 175.313 174.900 0.080 0.000 0.977 242 G CA 0.254 45.389 45.100 0.057 0.000 0.641 242 G HN 0.973 nan 8.290 nan 0.000 0.533 243 A N -0.347 122.526 122.820 0.087 0.000 2.565 243 A HA 0.626 4.946 4.320 0.001 0.000 0.237 243 A C 0.638 178.296 177.584 0.123 0.000 1.053 243 A CA 1.671 53.782 52.037 0.124 0.000 0.755 243 A CB 0.267 19.335 19.000 0.112 0.000 0.980 243 A HN 1.354 nan 8.150 nan 0.000 0.506 244 R N 0.617 121.214 120.500 0.162 0.000 2.643 244 R HA 0.643 4.983 4.340 0.001 0.000 0.269 244 R C -0.504 175.896 176.300 0.168 0.000 1.037 244 R CA 0.500 56.675 56.100 0.126 0.000 0.894 244 R CB 1.900 32.245 30.300 0.075 0.000 1.238 244 R HN 1.398 nan 8.270 nan 0.000 0.459 245 G N 2.301 111.163 108.800 0.103 0.000 2.720 245 G HA2 0.615 4.576 3.960 0.001 0.000 0.295 245 G HA3 0.615 4.576 3.960 0.001 0.000 0.295 245 G C -1.825 172.994 174.900 -0.134 0.000 1.437 245 G CA -0.558 44.527 45.100 -0.026 0.000 0.886 245 G HN 0.635 nan 8.290 nan 0.000 0.509 246 I N 0.878 121.260 120.570 -0.313 0.000 2.644 246 I HA 0.622 4.793 4.170 0.001 0.000 0.291 246 I C -1.387 174.589 176.117 -0.234 0.000 1.180 246 I CA -0.906 60.282 61.300 -0.188 0.000 1.040 246 I CB 2.146 40.079 38.000 -0.111 0.000 1.255 246 I HN 0.344 nan 8.210 nan 0.000 0.422 247 V N 7.065 126.910 119.914 -0.115 0.000 2.448 247 V HA 0.948 5.069 4.120 0.001 0.000 0.295 247 V C -0.011 176.083 176.094 0.001 0.000 1.025 247 V CA -0.190 62.072 62.300 -0.063 0.000 0.859 247 V CB 1.181 33.003 31.823 -0.001 0.000 0.988 247 V HN 0.864 nan 8.190 nan 0.000 0.431 248 A N 5.051 127.887 122.820 0.027 0.000 2.594 248 A HA 0.937 5.258 4.320 0.001 0.000 0.291 248 A C -1.616 176.040 177.584 0.119 0.000 1.105 248 A CA -0.637 51.447 52.037 0.078 0.000 0.694 248 A CB 1.655 20.698 19.000 0.071 0.000 1.291 248 A HN 0.698 nan 8.150 nan 0.000 0.410 249 L N 0.896 122.230 121.223 0.185 0.000 2.341 249 L HA 0.771 5.111 4.340 0.001 0.000 0.278 249 L C -1.081 175.970 176.870 0.302 0.000 1.005 249 L CA -0.747 54.213 54.840 0.200 0.000 0.818 249 L CB 1.640 43.817 42.059 0.196 0.000 1.259 249 L HN 0.684 nan 8.230 nan 0.000 0.418 250 L N 2.245 123.629 121.223 0.267 0.000 2.434 250 L HA 1.003 5.343 4.340 0.001 0.000 0.260 250 L C -0.618 176.427 176.870 0.291 0.000 0.983 250 L CA 0.123 55.167 54.840 0.341 0.000 0.820 250 L CB 2.406 44.673 42.059 0.346 0.000 1.361 250 L HN 0.620 nan 8.230 nan 0.000 0.410 251 G N 3.033 111.935 108.800 0.170 0.000 2.411 251 G HA2 0.503 4.463 3.960 0.001 0.000 0.295 251 G HA3 0.503 4.463 3.960 0.001 0.000 0.295 251 G C -3.482 171.033 174.900 -0.643 0.000 1.542 251 G CA -0.582 44.404 45.100 -0.190 0.000 0.814 251 G HN 0.490 nan 8.290 nan 0.000 0.557 255 N N 0.947 119.563 118.700 -0.141 0.000 2.721 255 N HA -0.205 4.536 4.740 0.001 0.000 0.249 255 N C -0.271 175.316 175.510 0.127 0.000 1.072 255 N CA 1.207 54.286 53.050 0.048 0.000 0.710 255 N CB -0.513 37.993 38.487 0.033 0.000 0.993 255 N HN 0.562 nan 8.380 nan 0.000 0.547 256 K N 0.060 120.435 120.400 -0.042 0.000 2.316 256 K HA 0.594 4.914 4.320 0.001 0.000 0.251 256 K C -0.406 175.864 176.600 -0.550 0.000 0.934 256 K CA -0.477 55.674 56.287 -0.227 0.000 0.802 256 K CB 1.281 33.684 32.500 -0.163 0.000 1.171 256 K HN 0.037 nan 8.250 nan 0.000 0.426 257 A N 3.690 125.910 122.820 -0.999 0.000 3.037 257 A HA 0.056 4.376 4.320 0.001 0.000 0.272 257 A C 0.871 178.261 177.584 -0.324 0.000 1.723 257 A CA -0.037 51.410 52.037 -0.984 0.000 1.413 257 A CB -0.478 17.891 19.000 -1.051 0.000 1.112 257 A HN 1.016 nan 8.150 nan 0.000 0.606 258 E N 1.345 121.473 120.200 -0.120 0.000 2.107 258 E HA -0.050 4.300 4.350 0.001 0.000 0.191 258 E C 0.524 177.185 176.600 0.102 0.000 0.982 258 E CA 0.761 57.191 56.400 0.051 0.000 0.809 258 E CB 0.162 29.998 29.700 0.227 0.000 0.756 258 E HN 0.722 nan 8.360 nan 0.000 0.459 259 R N -0.041 120.569 120.500 0.184 0.000 2.795 259 R HA 0.476 4.816 4.340 0.001 0.000 0.275 259 R C -0.865 175.511 176.300 0.126 0.000 0.981 259 R CA -0.780 55.406 56.100 0.144 0.000 0.917 259 R CB 1.867 32.266 30.300 0.164 0.000 1.202 259 R HN -0.001 nan 8.270 nan 0.000 0.469 260 I N 1.947 122.563 120.570 0.076 0.000 2.365 260 I HA 0.277 4.448 4.170 0.001 0.000 0.291 260 I C -0.489 175.669 176.117 0.070 0.000 1.004 260 I CA -0.690 60.652 61.300 0.071 0.000 1.311 260 I CB 1.662 39.691 38.000 0.048 0.000 1.401 260 I HN 0.151 nan 8.210 nan 0.000 0.491 261 V N 7.354 127.311 119.914 0.071 0.000 2.483 261 V HA 0.385 4.506 4.120 0.001 0.000 0.297 261 V C -0.340 175.748 176.094 -0.010 0.000 1.027 261 V CA -0.636 61.691 62.300 0.045 0.000 0.855 261 V CB 2.081 33.954 31.823 0.083 0.000 0.995 261 V HN 0.361 nan 8.190 nan 0.000 0.424 262 V N 6.657 126.544 119.914 -0.045 0.000 2.448 262 V HA 0.590 4.711 4.120 0.001 0.000 0.295 262 V C -0.413 175.553 176.094 -0.213 0.000 1.025 262 V CA -0.354 61.861 62.300 -0.143 0.000 0.859 262 V CB 1.827 33.607 31.823 -0.071 0.000 0.988 262 V HN 0.715 nan 8.190 nan 0.000 0.431 263 I N 5.137 125.486 120.570 -0.367 0.000 2.499 263 I HA 0.527 4.697 4.170 0.001 0.000 0.288 263 I C -1.363 174.434 176.117 -0.534 0.000 1.048 263 I CA -0.512 60.591 61.300 -0.328 0.000 1.062 263 I CB 2.172 40.066 38.000 -0.178 0.000 1.238 263 I HN 0.489 nan 8.210 nan 0.000 0.426 264 Y N 5.762 125.893 120.300 -0.281 0.000 2.499 264 Y HA 0.692 5.243 4.550 0.001 0.000 0.347 264 Y C -0.538 175.228 175.900 -0.223 0.000 0.987 264 Y CA -0.858 57.074 58.100 -0.281 0.000 1.044 264 Y CB 2.179 40.354 38.460 -0.475 0.000 1.245 264 Y HN 0.239 nan 8.280 nan 0.000 0.461 265 L N 3.842 125.184 121.223 0.198 0.000 2.362 265 L HA 0.777 5.117 4.340 0.001 0.000 0.271 265 L C -0.758 176.320 176.870 0.346 0.000 1.002 265 L CA -1.010 53.974 54.840 0.242 0.000 0.818 265 L CB 2.416 44.562 42.059 0.143 0.000 1.298 265 L HN 0.691 nan 8.230 nan 0.000 0.420 266 R N 0.129 120.844 120.500 0.358 0.000 2.739 266 R HA 0.434 4.774 4.340 0.001 0.000 0.271 266 R C -1.371 175.011 176.300 0.137 0.000 1.010 266 R CA -0.825 55.414 56.100 0.231 0.000 0.897 266 R CB 1.549 31.965 30.300 0.193 0.000 1.236 266 R HN 0.592 nan 8.270 nan 0.000 0.466 267 D N 0.359 120.806 120.400 0.080 0.000 2.697 267 D HA -0.172 4.469 4.640 0.001 0.000 0.238 267 D C -0.917 175.419 176.300 0.059 0.000 1.152 267 D CA 1.966 55.996 54.000 0.051 0.000 0.666 267 D CB -0.693 40.121 40.800 0.024 0.000 1.037 267 D HN 0.654 nan 8.370 nan 0.000 0.423 268 T N -0.796 113.796 114.554 0.065 0.000 2.876 268 T HA 0.517 4.867 4.350 0.001 0.000 0.289 268 T C -2.133 172.593 174.700 0.043 0.000 1.014 268 T CA -1.678 60.456 62.100 0.057 0.000 0.986 268 T CB 2.462 71.371 68.868 0.067 0.000 1.021 268 T HN -0.215 nan 8.240 nan 0.000 0.458 269 P HA 0.311 nan 4.420 nan 0.000 0.262 269 P C 0.287 177.601 177.300 0.024 0.000 1.304 269 P CA -0.205 62.910 63.100 0.026 0.000 0.859 269 P CB -0.067 31.645 31.700 0.021 0.000 1.310 270 A N 1.206 124.042 122.820 0.027 0.000 2.425 270 A HA 0.369 4.689 4.320 0.001 0.000 0.242 270 A C 0.922 178.516 177.584 0.018 0.000 1.077 270 A CA -0.049 52.001 52.037 0.021 0.000 0.781 270 A CB -0.149 18.864 19.000 0.023 0.000 1.020 270 A HN 0.337 nan 8.150 nan 0.000 0.494 271 S N 1.718 117.426 115.700 0.013 0.000 2.569 271 S HA 0.096 4.566 4.470 0.001 0.000 0.274 271 S C 1.032 175.638 174.600 0.009 0.000 1.353 271 S CA 0.508 58.714 58.200 0.009 0.000 1.023 271 S CB 0.129 63.333 63.200 0.005 0.000 0.876 271 S HN 0.900 nan 8.310 nan 0.000 0.540 272 M N 2.397 122.000 119.600 0.006 0.000 2.117 272 M HA 0.022 4.502 4.480 0.001 0.000 0.262 272 M C 2.097 178.397 176.300 0.000 0.000 1.065 272 M CA 2.119 57.422 55.300 0.004 0.000 1.114 272 M CB -1.509 31.090 32.600 -0.002 0.000 1.361 272 M HN 0.929 nan 8.290 nan 0.000 0.408 273 A N -0.339 122.480 122.820 -0.002 0.000 1.908 273 A HA -0.221 4.099 4.320 0.001 0.000 0.218 273 A C 2.066 179.647 177.584 -0.004 0.000 1.181 273 A CA 2.190 54.224 52.037 -0.004 0.000 0.627 273 A CB -0.917 18.080 19.000 -0.004 0.000 0.818 273 A HN 0.692 nan 8.150 nan 0.000 0.445 274 E N -0.906 119.294 120.200 -0.001 0.000 2.152 274 E HA -0.123 4.227 4.350 0.001 0.000 0.192 274 E C 2.310 178.910 176.600 0.001 0.000 0.983 274 E CA 0.844 57.244 56.400 -0.000 0.000 0.818 274 E CB -0.073 29.629 29.700 0.003 0.000 0.758 274 E HN 0.537 nan 8.360 nan 0.000 0.467 275 R N 0.721 121.225 120.500 0.007 0.000 2.081 275 R HA -0.071 4.270 4.340 0.001 0.000 0.235 275 R C 2.031 178.331 176.300 -0.000 0.000 1.131 275 R CA 1.266 57.372 56.100 0.011 0.000 0.960 275 R CB -0.113 30.200 30.300 0.021 0.000 0.856 275 R HN 0.085 nan 8.270 nan 0.000 0.436 276 N N 0.707 119.404 118.700 -0.005 0.000 2.120 276 N HA -0.163 4.577 4.740 0.001 0.000 0.188 276 N C 1.673 177.171 175.510 -0.019 0.000 1.024 276 N CA 1.293 54.335 53.050 -0.013 0.000 0.852 276 N CB -0.145 38.334 38.487 -0.014 0.000 1.003 276 N HN 0.351 nan 8.380 nan 0.000 0.424 277 Q N 0.240 120.030 119.800 -0.017 0.000 2.124 277 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 277 Q C 1.847 177.832 176.000 -0.025 0.000 0.977 277 Q CA 0.952 56.742 55.803 -0.021 0.000 0.850 277 Q CB 0.007 28.735 28.738 -0.017 0.000 0.901 277 Q HN 0.363 nan 8.270 nan 0.000 0.429 278 Q N 0.322 120.110 119.800 -0.020 0.000 2.079 278 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 278 Q C 2.133 178.114 176.000 -0.033 0.000 0.974 278 Q CA 1.091 56.879 55.803 -0.025 0.000 0.840 278 Q CB -0.121 28.608 28.738 -0.015 0.000 0.898 278 Q HN 0.482 nan 8.270 nan 0.000 0.430 279 I N 0.668 121.220 120.570 -0.030 0.000 2.226 279 I HA -0.255 3.916 4.170 0.001 0.000 0.245 279 I C 2.350 178.441 176.117 -0.043 0.000 1.100 279 I CA 0.997 62.274 61.300 -0.038 0.000 1.374 279 I CB -0.445 37.532 38.000 -0.038 0.000 1.057 279 I HN 0.062 nan 8.210 nan 0.000 0.413 280 A N 1.011 123.806 122.820 -0.042 0.000 1.908 280 A HA -0.164 4.156 4.320 0.001 0.000 0.218 280 A C 2.436 179.986 177.584 -0.056 0.000 1.181 280 A CA 1.989 53.995 52.037 -0.051 0.000 0.627 280 A CB -1.453 17.518 19.000 -0.048 0.000 0.818 280 A HN 0.474 nan 8.150 nan 0.000 0.445 281 G N -0.121 108.651 108.800 -0.047 0.000 2.422 281 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 281 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 281 G C 1.500 176.374 174.900 -0.045 0.000 1.146 281 G CA 1.123 46.195 45.100 -0.046 0.000 0.769 281 G HN 0.502 nan 8.290 nan 0.000 0.547 282 I N 1.142 121.684 120.570 -0.047 0.000 2.315 282 I HA -0.047 4.123 4.170 0.001 0.000 0.248 282 I C 3.056 179.157 176.117 -0.026 0.000 1.117 282 I CA 0.875 62.149 61.300 -0.043 0.000 1.404 282 I CB -0.366 37.602 38.000 -0.053 0.000 1.071 282 I HN 0.237 nan 8.210 nan 0.000 0.419 283 G N 0.593 109.369 108.800 -0.040 0.000 2.418 283 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 283 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 283 G C 1.873 176.715 174.900 -0.098 0.000 1.158 283 G CA 0.818 45.886 45.100 -0.054 0.000 0.771 283 G HN 0.481 nan 8.290 nan 0.000 0.545 284 A N 1.162 123.922 122.820 -0.100 0.000 1.933 284 A HA 0.241 4.562 4.320 0.001 0.000 0.218 284 A C 2.806 180.353 177.584 -0.062 0.000 1.175 284 A CA 2.272 54.237 52.037 -0.121 0.000 0.628 284 A CB -0.746 18.200 19.000 -0.090 0.000 0.814 284 A HN 0.793 nan 8.150 nan 0.000 0.444 285 A N -0.265 122.561 122.820 0.011 0.000 1.933 285 A HA -0.016 4.304 4.320 0.001 0.000 0.218 285 A C 2.162 179.861 177.584 0.192 0.000 1.175 285 A CA 1.429 53.544 52.037 0.130 0.000 0.628 285 A CB -0.565 18.481 19.000 0.077 0.000 0.814 285 A HN 0.478 nan 8.150 nan 0.000 0.444 286 L N -0.686 120.611 121.223 0.124 0.000 2.017 286 L HA -0.191 4.150 4.340 0.001 0.000 0.208 286 L C 2.510 179.577 176.870 0.329 0.000 1.073 286 L CA 1.392 56.377 54.840 0.242 0.000 0.745 286 L CB -0.563 41.662 42.059 0.276 0.000 0.894 286 L HN 0.367 nan 8.230 nan 0.000 0.432 287 I N -0.205 120.355 120.570 -0.017 0.000 2.179 287 I HA -0.283 3.888 4.170 0.001 0.000 0.242 287 I C 2.295 178.375 176.117 -0.061 0.000 1.088 287 I CA 1.457 62.556 61.300 -0.335 0.000 1.357 287 I CB -0.254 37.268 38.000 -0.796 0.000 1.051 287 I HN 0.281 nan 8.210 nan 0.000 0.409 288 E N -0.522 119.592 120.200 -0.143 0.000 2.418 288 E HA -0.125 4.226 4.350 0.001 0.000 0.197 288 E C -0.029 176.241 176.600 -0.549 0.000 1.026 288 E CA 0.667 56.866 56.400 -0.335 0.000 0.862 288 E CB 0.060 29.472 29.700 -0.480 0.000 0.799 288 E HN 0.651 nan 8.360 nan 0.000 0.518 289 H N -1.685 117.482 119.070 0.162 0.000 2.616 289 H HA 0.076 4.632 4.556 0.001 0.000 0.229 289 H C -0.072 175.388 175.328 0.219 0.000 1.418 289 H CA -0.530 55.608 56.048 0.150 0.000 1.248 289 H CB -0.170 29.635 29.762 0.071 0.000 1.822 289 H HN 0.177 nan 8.280 nan 0.000 0.522 290 W N 0.978 122.370 121.300 0.153 0.000 2.453 290 W HA -0.015 4.645 4.660 0.001 0.000 0.289 290 W C -0.050 176.545 176.519 0.126 0.000 1.215 290 W CA 0.824 58.277 57.345 0.180 0.000 1.297 290 W CB 0.447 30.086 29.460 0.299 0.000 1.113 290 W HN 0.317 nan 8.180 nan 0.000 0.551 291 Q N 2.154 122.074 119.800 0.200 0.000 3.026 291 Q HA 0.167 4.507 4.340 0.001 0.000 0.258 291 Q C -0.618 175.383 176.000 0.001 0.000 1.388 291 Q CA 0.532 56.377 55.803 0.070 0.000 1.000 291 Q CB -0.237 28.578 28.738 0.128 0.000 1.634 291 Q HN 0.125 nan 8.270 nan 0.000 0.571 292 R N 0.000 120.446 120.500 -0.089 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 292 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535