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 2h0y_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 0.000 174.682 174.600 0.137 0.000 1.055 26 S CA 0.000 58.246 58.200 0.077 0.000 1.107 26 S CB 0.000 63.241 63.200 0.069 0.000 0.593 27 P HA 0.282 nan 4.420 nan 0.000 0.289 27 P C -0.824 176.323 177.300 -0.256 0.000 1.299 27 P CA -0.506 62.552 63.100 -0.070 0.000 0.766 27 P CB 0.353 32.005 31.700 -0.079 0.000 1.226 28 Q N -0.095 119.476 119.800 -0.383 0.000 2.474 28 Q HA 0.037 4.378 4.340 0.001 0.000 0.256 28 Q C -1.508 174.331 176.000 -0.268 0.000 1.048 28 Q CA -1.066 54.438 55.803 -0.498 0.000 0.922 28 Q CB -0.745 27.805 28.738 -0.313 0.000 1.288 28 Q HN 0.299 nan 8.270 nan 0.000 0.484 29 P HA -0.178 nan 4.420 nan 0.000 0.213 29 P C 1.430 178.640 177.300 -0.149 0.000 1.170 29 P CA 1.267 64.297 63.100 -0.116 0.000 0.902 29 P CB 0.084 31.745 31.700 -0.066 0.000 0.789 30 L N -0.837 120.298 121.223 -0.146 0.000 2.079 30 L HA -0.211 4.130 4.340 0.001 0.000 0.210 30 L C 2.397 179.108 176.870 -0.265 0.000 1.081 30 L CA 1.495 56.222 54.840 -0.188 0.000 0.752 30 L CB -0.691 41.306 42.059 -0.102 0.000 0.896 30 L HN 0.004 nan 8.230 nan 0.000 0.433 31 E N -0.641 119.438 120.200 -0.202 0.000 2.152 31 E HA -0.233 4.117 4.350 0.001 0.000 0.192 31 E C 2.011 178.494 176.600 -0.196 0.000 0.983 31 E CA 0.811 57.097 56.400 -0.190 0.000 0.818 31 E CB -0.101 29.515 29.700 -0.139 0.000 0.758 31 E HN 0.379 nan 8.360 nan 0.000 0.467 32 Q N 0.865 120.558 119.800 -0.178 0.000 2.119 32 Q HA -0.023 4.318 4.340 0.001 0.000 0.201 32 Q C 2.079 177.962 176.000 -0.195 0.000 0.972 32 Q CA 1.019 56.733 55.803 -0.149 0.000 0.847 32 Q CB -0.290 28.383 28.738 -0.108 0.000 0.903 32 Q HN 0.289 nan 8.270 nan 0.000 0.433 33 I N 0.115 120.519 120.570 -0.276 0.000 2.226 33 I HA -0.315 3.856 4.170 0.001 0.000 0.245 33 I C 2.134 177.963 176.117 -0.479 0.000 1.100 33 I CA 1.446 62.515 61.300 -0.384 0.000 1.374 33 I CB -0.257 37.416 38.000 -0.545 0.000 1.057 33 I HN 0.191 nan 8.210 nan 0.000 0.413 34 K N 0.280 120.347 120.400 -0.554 0.000 2.057 34 K HA -0.196 4.124 4.320 0.001 0.000 0.207 34 K C 2.074 178.550 176.600 -0.207 0.000 1.049 34 K CA 1.190 57.208 56.287 -0.449 0.000 0.931 34 K CB -0.290 31.978 32.500 -0.387 0.000 0.714 34 K HN 0.099 nan 8.250 nan 0.000 0.440 35 L N 1.247 122.368 121.223 -0.169 0.000 2.079 35 L HA -0.183 4.158 4.340 0.001 0.000 0.210 35 L C 1.985 178.810 176.870 -0.074 0.000 1.081 35 L CA 1.723 56.505 54.840 -0.097 0.000 0.752 35 L CB -0.480 41.527 42.059 -0.086 0.000 0.896 35 L HN 0.025 nan 8.230 nan 0.000 0.433 36 S N -0.700 114.945 115.700 -0.093 0.000 2.368 36 S HA -0.174 4.296 4.470 0.001 0.000 0.225 36 S C 1.781 176.372 174.600 -0.014 0.000 1.030 36 S CA 1.370 59.539 58.200 -0.052 0.000 0.999 36 S CB -0.252 62.912 63.200 -0.061 0.000 0.844 36 S HN 0.547 nan 8.310 nan 0.000 0.459 37 E N 0.758 120.952 120.200 -0.010 0.000 2.072 37 E HA -0.107 4.244 4.350 0.001 0.000 0.191 37 E C 2.285 178.914 176.600 0.047 0.000 0.985 37 E CA 1.071 57.509 56.400 0.063 0.000 0.801 37 E CB -0.226 29.555 29.700 0.136 0.000 0.750 37 E HN 0.423 nan 8.360 nan 0.000 0.452 38 S N 0.838 116.549 115.700 0.018 0.000 2.359 38 S HA -0.227 4.244 4.470 0.001 0.000 0.224 38 S C 1.986 176.594 174.600 0.014 0.000 1.035 38 S CA 1.410 59.619 58.200 0.016 0.000 1.018 38 S CB -0.058 63.140 63.200 -0.003 0.000 0.876 38 S HN 0.234 nan 8.310 nan 0.000 0.448 39 Q N -0.093 119.709 119.800 0.004 0.000 2.172 39 Q HA 0.091 4.431 4.340 0.001 0.000 0.200 39 Q C 2.145 178.154 176.000 0.015 0.000 0.964 39 Q CA 1.085 56.891 55.803 0.005 0.000 0.855 39 Q CB -0.154 28.581 28.738 -0.005 0.000 0.918 39 Q HN 0.532 nan 8.270 nan 0.000 0.444 40 L N -0.455 120.783 121.223 0.024 0.000 2.446 40 L HA 0.072 4.413 4.340 0.001 0.000 0.219 40 L C 0.644 177.540 176.870 0.043 0.000 1.116 40 L CA -0.006 54.855 54.840 0.035 0.000 0.844 40 L CB 0.240 42.326 42.059 0.046 0.000 0.970 40 L HN 0.020 nan 8.230 nan 0.000 0.457 41 S N -0.331 115.397 115.700 0.047 0.000 3.476 41 S HA -0.143 4.328 4.470 0.001 0.000 0.309 41 S C 0.426 175.064 174.600 0.064 0.000 1.222 41 S CA 0.519 58.749 58.200 0.049 0.000 0.922 41 S CB -1.630 61.592 63.200 0.036 0.000 1.023 41 S HN 0.705 nan 8.310 nan 0.000 0.591 42 G N -0.339 108.512 108.800 0.085 0.000 2.818 42 G HA2 0.706 4.667 3.960 0.001 0.000 0.286 42 G HA3 0.706 4.667 3.960 0.001 0.000 0.286 42 G C -0.838 174.159 174.900 0.162 0.000 1.364 42 G CA -1.090 44.075 45.100 0.108 0.000 0.938 42 G HN 0.264 nan 8.290 nan 0.000 0.490 43 R N -0.929 119.694 120.500 0.204 0.000 2.404 43 R HA 0.574 4.914 4.340 0.001 0.000 0.291 43 R C -0.844 175.729 176.300 0.455 0.000 1.025 43 R CA -0.457 55.833 56.100 0.316 0.000 0.991 43 R CB 1.886 32.334 30.300 0.247 0.000 1.053 43 R HN 0.221 nan 8.270 nan 0.000 0.479 44 V N 1.260 121.472 119.914 0.496 0.000 2.555 44 V HA 0.611 4.732 4.120 0.001 0.000 0.302 44 V C 0.203 176.531 176.094 0.391 0.000 1.038 44 V CA -0.727 61.790 62.300 0.361 0.000 0.887 44 V CB 2.086 34.060 31.823 0.251 0.000 0.991 44 V HN 0.956 nan 8.190 nan 0.000 0.434 45 G N 4.381 113.081 108.800 -0.166 0.000 2.590 45 G HA2 0.708 4.668 3.960 0.001 0.000 0.310 45 G HA3 0.708 4.668 3.960 0.001 0.000 0.310 45 G C -1.082 173.743 174.900 -0.124 0.000 1.347 45 G CA -0.421 44.491 45.100 -0.312 0.000 0.963 45 G HN 0.481 nan 8.290 nan 0.000 0.494 46 M N 2.959 122.604 119.600 0.075 0.000 2.413 46 M HA 0.580 5.061 4.480 0.001 0.000 0.287 46 M C -2.283 174.062 176.300 0.075 0.000 1.186 46 M CA -0.749 54.581 55.300 0.050 0.000 0.927 46 M CB 2.218 34.862 32.600 0.074 0.000 1.715 46 M HN 0.346 nan 8.290 nan 0.000 0.478 47 I N 2.591 123.182 120.570 0.034 0.000 2.619 47 I HA 0.426 4.597 4.170 0.001 0.000 0.292 47 I C -0.931 175.197 176.117 0.019 0.000 1.100 47 I CA -0.281 61.042 61.300 0.038 0.000 1.043 47 I CB 2.357 40.381 38.000 0.040 0.000 1.239 47 I HN 0.775 nan 8.210 nan 0.000 0.420 48 E N 7.394 127.600 120.200 0.009 0.000 2.191 48 E HA 0.575 4.926 4.350 0.001 0.000 0.263 48 E C -1.678 174.906 176.600 -0.026 0.000 0.881 48 E CA -0.567 55.826 56.400 -0.010 0.000 0.757 48 E CB 2.259 31.934 29.700 -0.042 0.000 1.147 48 E HN 0.626 nan 8.360 nan 0.000 0.414 49 M N 4.433 124.024 119.600 -0.016 0.000 2.446 49 M HA 0.282 4.762 4.480 0.001 0.000 0.294 49 M C -1.419 174.870 176.300 -0.019 0.000 1.158 49 M CA -0.740 54.549 55.300 -0.018 0.000 0.899 49 M CB 2.053 34.655 32.600 0.003 0.000 1.687 49 M HN 0.516 nan 8.290 nan 0.000 0.455 50 D N 3.565 123.945 120.400 -0.033 0.000 2.417 50 D HA 0.023 4.663 4.640 0.001 0.000 0.250 50 D C 0.700 176.996 176.300 -0.008 0.000 1.166 50 D CA -0.049 53.936 54.000 -0.025 0.000 0.881 50 D CB 1.199 41.978 40.800 -0.034 0.000 1.164 50 D HN 0.728 nan 8.370 nan 0.000 0.467 51 L N 5.879 127.102 121.223 -0.000 0.000 2.046 51 L HA -0.096 4.245 4.340 0.001 0.000 0.208 51 L C 2.194 179.059 176.870 -0.009 0.000 1.077 51 L CA 2.230 57.068 54.840 -0.003 0.000 0.747 51 L CB -0.707 41.343 42.059 -0.016 0.000 0.896 51 L HN 0.576 nan 8.230 nan 0.000 0.432 52 A N -1.152 121.659 122.820 -0.015 0.000 1.898 52 A HA -0.169 4.152 4.320 0.001 0.000 0.216 52 A C 2.398 179.976 177.584 -0.011 0.000 1.181 52 A CA 2.108 54.136 52.037 -0.015 0.000 0.620 52 A CB -0.800 18.189 19.000 -0.018 0.000 0.819 52 A HN 0.643 nan 8.150 nan 0.000 0.442 53 S N -3.508 112.185 115.700 -0.012 0.000 2.506 53 S HA 0.424 4.894 4.470 0.001 0.000 0.219 53 S C 1.410 176.005 174.600 -0.009 0.000 1.031 53 S CA 1.153 59.347 58.200 -0.011 0.000 0.911 53 S CB 0.296 63.488 63.200 -0.014 0.000 0.812 53 S HN 1.942 nan 8.310 nan 0.000 0.497 54 G N 1.940 110.735 108.800 -0.009 0.000 2.176 54 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 54 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 54 G C 0.084 174.978 174.900 -0.010 0.000 0.979 54 G CA 0.083 45.180 45.100 -0.005 0.000 0.641 54 G HN 0.744 nan 8.290 nan 0.000 0.530 55 R N 1.287 121.776 120.500 -0.018 0.000 2.502 55 R HA 0.295 4.635 4.340 0.001 0.000 0.292 55 R C -0.382 175.901 176.300 -0.028 0.000 0.998 55 R CA 0.820 56.906 56.100 -0.024 0.000 1.056 55 R CB -0.013 30.268 30.300 -0.033 0.000 0.939 55 R HN 0.128 nan 8.270 nan 0.000 0.411 56 T N 6.563 121.104 114.554 -0.021 0.000 2.749 56 T HA 0.161 4.511 4.350 0.001 0.000 0.295 56 T C 1.061 175.742 174.700 -0.031 0.000 0.936 56 T CA -0.511 61.578 62.100 -0.019 0.000 1.060 56 T CB 1.041 69.907 68.868 -0.003 0.000 0.904 56 T HN 0.508 nan 8.240 nan 0.000 0.500 57 L N 2.755 123.949 121.223 -0.048 0.000 2.221 57 L HA 0.238 4.578 4.340 0.001 0.000 0.202 57 L C 1.170 178.016 176.870 -0.041 0.000 1.074 57 L CA 0.891 55.691 54.840 -0.067 0.000 0.795 57 L CB 0.131 42.111 42.059 -0.131 0.000 0.960 57 L HN 0.567 nan 8.230 nan 0.000 0.458 58 T N -0.295 114.246 114.554 -0.022 0.000 2.916 58 T HA 0.799 5.149 4.350 0.001 0.000 0.298 58 T C -0.976 173.753 174.700 0.049 0.000 1.031 58 T CA -0.557 61.551 62.100 0.013 0.000 0.993 58 T CB 2.159 71.028 68.868 0.002 0.000 1.045 58 T HN 0.057 nan 8.240 nan 0.000 0.454 59 A N 2.670 125.545 122.820 0.092 0.000 2.408 59 A HA 0.736 5.057 4.320 0.001 0.000 0.295 59 A C -1.842 175.872 177.584 0.216 0.000 1.040 59 A CA -0.790 51.316 52.037 0.115 0.000 0.707 59 A CB 1.519 20.558 19.000 0.066 0.000 1.235 59 A HN 0.839 nan 8.150 nan 0.000 0.418 60 W N 4.207 125.516 121.300 0.016 0.000 2.884 60 W HA 0.411 5.071 4.660 0.001 0.000 0.336 60 W C -0.226 176.334 176.519 0.068 0.000 1.038 60 W CA -0.552 56.812 57.345 0.031 0.000 1.247 60 W CB 0.929 30.400 29.460 0.017 0.000 1.351 60 W HN 0.982 nan 8.180 nan 0.000 0.446 61 R N 2.598 122.802 120.500 -0.493 0.000 3.516 61 R HA -0.246 4.094 4.340 0.001 0.000 0.271 61 R C 1.085 177.396 176.300 0.019 0.000 1.098 61 R CA 0.911 56.840 56.100 -0.285 0.000 0.732 61 R CB -1.801 28.365 30.300 -0.223 0.000 1.152 61 R HN 0.478 nan 8.270 nan 0.000 0.455 62 A N 0.236 123.062 122.820 0.010 0.000 2.121 62 A HA -0.128 4.192 4.320 0.001 0.000 0.218 62 A C 1.271 178.901 177.584 0.076 0.000 1.154 62 A CA 1.335 53.411 52.037 0.066 0.000 0.679 62 A CB 0.098 19.128 19.000 0.051 0.000 0.795 62 A HN 0.331 nan 8.150 nan 0.000 0.458 63 D N -0.061 120.364 120.400 0.041 0.000 2.402 63 D HA 0.114 4.754 4.640 0.001 0.000 0.216 63 D C -0.124 176.192 176.300 0.027 0.000 1.128 63 D CA 0.041 54.059 54.000 0.030 0.000 0.833 63 D CB 0.293 41.091 40.800 -0.003 0.000 0.971 63 D HN 0.579 nan 8.370 nan 0.000 0.503 64 E N 0.936 121.179 120.200 0.072 0.000 2.277 64 E HA 0.331 4.682 4.350 0.001 0.000 0.274 64 E C 0.242 176.856 176.600 0.023 0.000 1.022 64 E CA -0.573 55.826 56.400 -0.002 0.000 0.853 64 E CB 1.923 31.587 29.700 -0.059 0.000 1.086 64 E HN -0.135 nan 8.360 nan 0.000 0.397 65 R N 1.579 121.982 120.500 -0.162 0.000 2.490 65 R HA 0.371 4.711 4.340 0.001 0.000 0.280 65 R C -0.772 175.276 176.300 -0.420 0.000 1.077 65 R CA 0.186 56.190 56.100 -0.159 0.000 1.065 65 R CB 0.434 30.643 30.300 -0.152 0.000 1.003 65 R HN 0.334 nan 8.270 nan 0.000 0.470 66 F N 1.840 121.685 119.950 -0.176 0.000 2.601 66 F HA 0.330 4.858 4.527 0.001 0.000 0.309 66 F C -2.143 173.474 175.800 -0.306 0.000 1.089 66 F CA -2.743 55.125 58.000 -0.220 0.000 0.940 66 F CB 2.031 40.863 39.000 -0.280 0.000 1.273 66 F HN 0.312 nan 8.300 nan 0.000 0.450 67 P HA 0.212 nan 4.420 nan 0.000 0.271 67 P C 0.530 177.762 177.300 -0.114 0.000 1.220 67 P CA 0.077 63.147 63.100 -0.051 0.000 0.768 67 P CB 0.579 32.289 31.700 0.017 0.000 0.848 68 M N 2.802 122.345 119.600 -0.096 0.000 2.296 68 M HA -0.105 4.375 4.480 0.001 0.000 0.265 68 M C 1.093 177.528 176.300 0.225 0.000 1.064 68 M CA 0.767 56.074 55.300 0.013 0.000 1.109 68 M CB -0.695 31.970 32.600 0.109 0.000 1.396 68 M HN 0.277 nan 8.290 nan 0.000 0.430 69 V N -3.039 116.978 119.914 0.171 0.000 0.691 69 V HA -0.417 3.703 4.120 0.001 0.000 0.092 69 V C 0.966 177.259 176.094 0.331 0.000 0.769 69 V CA 1.439 63.863 62.300 0.206 0.000 3.097 69 V CB -1.938 29.988 31.823 0.173 0.000 0.182 69 V HN 0.377 nan 8.190 nan 0.000 0.065 70 S N 0.891 116.741 115.700 0.250 0.000 2.595 70 S HA -0.043 4.427 4.470 0.001 0.000 0.235 70 S C 1.734 176.379 174.600 0.074 0.000 0.974 70 S CA 1.582 59.895 58.200 0.189 0.000 0.942 70 S CB -0.849 62.401 63.200 0.083 0.000 0.766 70 S HN 1.554 nan 8.310 nan 0.000 0.536 71 T N 0.134 114.795 114.554 0.177 0.000 3.007 71 T HA -0.090 4.261 4.350 0.001 0.000 0.270 71 T C 1.519 176.280 174.700 0.103 0.000 1.107 71 T CA 0.662 62.841 62.100 0.132 0.000 1.118 71 T CB -0.803 68.207 68.868 0.237 0.000 0.889 71 T HN 0.580 nan 8.240 nan 0.000 0.506 72 F N 1.865 121.865 119.950 0.083 0.000 2.333 72 F HA 0.253 4.781 4.527 0.001 0.000 0.300 72 F C 1.873 177.692 175.800 0.032 0.000 1.083 72 F CA 0.224 58.256 58.000 0.054 0.000 1.395 72 F CB -0.522 38.491 39.000 0.022 0.000 1.056 72 F HN 0.034 nan 8.300 nan 0.000 0.529 73 K N 0.862 120.687 120.400 -0.959 0.000 2.209 73 K HA -0.080 4.241 4.320 0.001 0.000 0.204 73 K C 2.022 178.430 176.600 -0.320 0.000 1.048 73 K CA 1.310 57.109 56.287 -0.814 0.000 0.940 73 K CB -0.317 31.785 32.500 -0.663 0.000 0.729 73 K HN 0.306 nan 8.250 nan 0.000 0.451 74 V N 0.533 120.356 119.914 -0.152 0.000 2.323 74 V HA -0.192 3.928 4.120 0.001 0.000 0.244 74 V C 2.167 178.282 176.094 0.035 0.000 1.041 74 V CA 1.352 63.641 62.300 -0.018 0.000 1.025 74 V CB -0.212 31.638 31.823 0.045 0.000 0.656 74 V HN 0.061 nan 8.190 nan 0.000 0.451 75 V N 0.039 119.994 119.914 0.068 0.000 2.407 75 V HA -0.234 3.886 4.120 0.001 0.000 0.248 75 V C 2.408 178.550 176.094 0.080 0.000 1.055 75 V CA 1.984 64.368 62.300 0.140 0.000 1.049 75 V CB -0.586 31.357 31.823 0.199 0.000 0.662 75 V HN 0.534 nan 8.190 nan 0.000 0.455 76 L N 0.135 121.374 121.223 0.026 0.000 2.012 76 L HA -0.204 4.137 4.340 0.001 0.000 0.210 76 L C 2.309 179.120 176.870 -0.099 0.000 1.073 76 L CA 2.351 57.175 54.840 -0.027 0.000 0.748 76 L CB -0.969 41.059 42.059 -0.051 0.000 0.891 76 L HN 0.350 nan 8.230 nan 0.000 0.431 77 c N 0.238 118.787 118.600 -0.085 0.000 2.448 77 c HA 0.076 4.647 4.570 0.001 0.000 0.280 77 c C 2.706 176.823 174.090 0.046 0.000 1.398 77 c CA 0.345 56.652 56.329 -0.037 0.000 1.774 77 c CB -1.934 40.525 42.510 -0.085 0.000 1.888 77 c HN 0.788 nan 8.230 nan 0.000 0.519 78 G N 0.516 109.332 108.800 0.027 0.000 2.408 78 G HA2 0.003 3.964 3.960 0.001 0.000 0.217 78 G HA3 0.003 3.964 3.960 0.001 0.000 0.217 78 G C 1.852 176.619 174.900 -0.221 0.000 1.150 78 G CA 0.913 46.042 45.100 0.049 0.000 0.776 78 G HN 0.572 nan 8.290 nan 0.000 0.542 79 A N 0.178 122.630 122.820 -0.613 0.000 1.930 79 A HA 0.131 4.451 4.320 0.001 0.000 0.217 79 A C 2.580 179.874 177.584 -0.484 0.000 1.175 79 A CA 1.632 52.942 52.037 -1.211 0.000 0.627 79 A CB -0.525 17.818 19.000 -1.096 0.000 0.815 79 A HN 0.225 nan 8.150 nan 0.000 0.443 80 V N 0.177 119.945 119.914 -0.244 0.000 2.295 80 V HA -0.264 3.857 4.120 0.001 0.000 0.246 80 V C 2.551 178.624 176.094 -0.034 0.000 1.049 80 V CA 2.012 64.252 62.300 -0.099 0.000 1.024 80 V CB -0.763 31.036 31.823 -0.040 0.000 0.648 80 V HN 0.580 nan 8.190 nan 0.000 0.447 81 L N -0.006 121.223 121.223 0.010 0.000 2.131 81 L HA -0.155 4.186 4.340 0.001 0.000 0.210 81 L C 2.683 179.567 176.870 0.023 0.000 1.092 81 L CA 1.382 56.251 54.840 0.048 0.000 0.759 81 L CB -0.754 41.353 42.059 0.081 0.000 0.903 81 L HN 0.371 nan 8.230 nan 0.000 0.435 82 A N 0.161 122.977 122.820 -0.007 0.000 1.902 82 A HA -0.205 4.116 4.320 0.001 0.000 0.217 82 A C 2.386 179.991 177.584 0.034 0.000 1.181 82 A CA 1.447 53.517 52.037 0.054 0.000 0.623 82 A CB -0.418 18.664 19.000 0.136 0.000 0.818 82 A HN 0.310 nan 8.150 nan 0.000 0.443 83 R N -0.791 119.703 120.500 -0.010 0.000 2.092 83 R HA -0.057 4.283 4.340 0.001 0.000 0.231 83 R C 2.006 178.316 176.300 0.018 0.000 1.119 83 R CA 1.328 57.431 56.100 0.005 0.000 0.970 83 R CB -0.439 29.852 30.300 -0.016 0.000 0.864 83 R HN 0.390 nan 8.270 nan 0.000 0.440 84 V N 1.356 121.281 119.914 0.019 0.000 2.343 84 V HA -0.239 3.882 4.120 0.001 0.000 0.247 84 V C 1.493 177.602 176.094 0.025 0.000 1.051 84 V CA 1.902 64.217 62.300 0.025 0.000 1.036 84 V CB -0.395 31.447 31.823 0.033 0.000 0.654 84 V HN 0.259 nan 8.190 nan 0.000 0.451 85 D N 0.583 121.000 120.400 0.028 0.000 2.149 85 D HA -0.116 4.525 4.640 0.001 0.000 0.198 85 D C 2.050 178.368 176.300 0.030 0.000 0.990 85 D CA 1.640 55.658 54.000 0.029 0.000 0.839 85 D CB -0.241 40.583 40.800 0.039 0.000 0.948 85 D HN 0.468 nan 8.370 nan 0.000 0.460 86 A N -0.501 122.340 122.820 0.035 0.000 2.206 86 A HA 0.367 4.688 4.320 0.001 0.000 0.211 86 A C 1.782 179.382 177.584 0.027 0.000 1.158 86 A CA 1.194 53.252 52.037 0.034 0.000 0.761 86 A CB -0.201 18.824 19.000 0.042 0.000 0.801 86 A HN 0.266 nan 8.150 nan 0.000 0.473 87 G N -0.710 108.105 108.800 0.024 0.000 2.143 87 G HA2 -0.218 3.742 3.960 0.001 0.000 0.249 87 G HA3 -0.218 3.742 3.960 0.001 0.000 0.249 87 G C 0.220 175.133 174.900 0.022 0.000 0.981 87 G CA 0.477 45.590 45.100 0.021 0.000 0.665 87 G HN 0.445 nan 8.290 nan 0.000 0.528 88 D N -0.014 120.400 120.400 0.023 0.000 2.349 88 D HA 0.339 4.979 4.640 0.001 0.000 0.214 88 D C 0.838 177.150 176.300 0.021 0.000 1.063 88 D CA 0.900 54.914 54.000 0.023 0.000 0.847 88 D CB 0.829 41.644 40.800 0.024 0.000 0.933 88 D HN 0.596 nan 8.370 nan 0.000 0.513 89 E N 0.050 120.262 120.200 0.021 0.000 2.407 89 E HA 0.342 4.693 4.350 0.001 0.000 0.279 89 E C -1.746 174.869 176.600 0.024 0.000 1.012 89 E CA -0.551 55.861 56.400 0.021 0.000 0.800 89 E CB 1.508 31.218 29.700 0.017 0.000 1.276 89 E HN -0.235 nan 8.360 nan 0.000 0.452 90 Q N 2.203 122.019 119.800 0.026 0.000 2.331 90 Q HA 0.431 4.772 4.340 0.001 0.000 0.272 90 Q C 0.300 176.322 176.000 0.037 0.000 1.062 90 Q CA -0.495 55.325 55.803 0.029 0.000 0.806 90 Q CB 2.033 30.785 28.738 0.024 0.000 1.312 90 Q HN 0.551 nan 8.270 nan 0.000 0.431 91 L N 1.219 122.472 121.223 0.049 0.000 2.275 91 L HA -0.157 4.183 4.340 0.001 0.000 0.215 91 L C 1.108 178.009 176.870 0.051 0.000 1.119 91 L CA 1.148 56.032 54.840 0.074 0.000 0.790 91 L CB 0.021 42.144 42.059 0.106 0.000 0.919 91 L HN 0.717 nan 8.230 nan 0.000 0.443 92 E N -0.275 119.946 120.200 0.034 0.000 2.216 92 E HA -0.075 4.276 4.350 0.001 0.000 0.192 92 E C 0.943 177.550 176.600 0.013 0.000 0.988 92 E CA 0.038 56.452 56.400 0.022 0.000 0.834 92 E CB -0.038 29.674 29.700 0.019 0.000 0.772 92 E HN 0.187 nan 8.360 nan 0.000 0.479 93 R N 1.865 122.374 120.500 0.015 0.000 2.486 93 R HA -0.050 4.291 4.340 0.001 0.000 0.303 93 R C -0.323 175.970 176.300 -0.012 0.000 0.958 93 R CA 0.123 56.229 56.100 0.010 0.000 1.077 93 R CB 0.248 30.558 30.300 0.017 0.000 0.921 93 R HN -0.227 nan 8.270 nan 0.000 0.406 94 K N 4.987 125.371 120.400 -0.026 0.000 2.297 94 K HA 0.213 4.534 4.320 0.001 0.000 0.286 94 K C -0.737 175.773 176.600 -0.150 0.000 1.053 94 K CA -0.103 56.119 56.287 -0.108 0.000 0.940 94 K CB 0.663 33.090 32.500 -0.121 0.000 1.019 94 K HN 0.493 nan 8.250 nan 0.000 0.475 95 I N 5.274 125.743 120.570 -0.169 0.000 2.354 95 I HA 0.217 4.388 4.170 0.001 0.000 0.292 95 I C -0.131 175.896 176.117 -0.150 0.000 0.989 95 I CA -0.841 60.415 61.300 -0.073 0.000 1.188 95 I CB 1.076 39.098 38.000 0.037 0.000 1.342 95 I HN 0.550 nan 8.210 nan 0.000 0.457 96 H N 6.497 125.627 119.070 0.100 0.000 2.467 96 H HA 0.417 4.973 4.556 0.001 0.000 0.326 96 H C -1.057 174.320 175.328 0.082 0.000 1.094 96 H CA -0.235 55.811 56.048 -0.002 0.000 1.253 96 H CB 1.555 31.292 29.762 -0.042 0.000 1.439 96 H HN 0.492 nan 8.280 nan 0.000 0.479 97 Y N -0.204 120.157 120.300 0.103 0.000 2.665 97 Y HA 0.673 5.223 4.550 0.001 0.000 0.336 97 Y C -0.335 175.597 175.900 0.053 0.000 1.085 97 Y CA -1.430 56.705 58.100 0.059 0.000 1.096 97 Y CB 1.203 39.680 38.460 0.029 0.000 1.301 97 Y HN 0.313 nan 8.280 nan 0.000 0.493 98 R N 0.098 120.724 120.500 0.209 0.000 2.828 98 R HA 0.285 4.626 4.340 0.001 0.000 0.264 98 R C 0.689 177.077 176.300 0.148 0.000 1.022 98 R CA -0.970 55.193 56.100 0.105 0.000 1.021 98 R CB 1.743 32.081 30.300 0.063 0.000 1.163 98 R HN 0.917 nan 8.270 nan 0.000 0.494 99 Q N 0.769 120.619 119.800 0.083 0.000 2.181 99 Q HA -0.237 4.104 4.340 0.001 0.000 0.205 99 Q C 1.058 177.095 176.000 0.062 0.000 0.980 99 Q CA 1.750 57.600 55.803 0.079 0.000 0.862 99 Q CB 0.257 29.018 28.738 0.040 0.000 0.905 99 Q HN 0.434 nan 8.270 nan 0.000 0.429 100 Q N 0.378 120.205 119.800 0.045 0.000 2.291 100 Q HA -0.123 4.218 4.340 0.001 0.000 0.206 100 Q C 1.028 177.038 176.000 0.017 0.000 0.976 100 Q CA 1.254 57.070 55.803 0.022 0.000 0.875 100 Q CB 0.115 28.859 28.738 0.010 0.000 0.927 100 Q HN 0.422 nan 8.270 nan 0.000 0.450 101 D N -0.556 119.870 120.400 0.044 0.000 2.317 101 D HA 0.005 4.646 4.640 0.001 0.000 0.211 101 D C 0.082 176.383 176.300 0.002 0.000 0.966 101 D CA 0.250 54.262 54.000 0.020 0.000 0.876 101 D CB 0.188 41.028 40.800 0.067 0.000 0.927 101 D HN 0.256 nan 8.370 nan 0.000 0.519 102 L N 1.460 122.702 121.223 0.031 0.000 2.416 102 L HA 0.154 4.494 4.340 0.001 0.000 0.272 102 L C 0.622 177.498 176.870 0.010 0.000 1.161 102 L CA -0.433 54.416 54.840 0.015 0.000 0.845 102 L CB 0.966 43.050 42.059 0.042 0.000 1.119 102 L HN -0.169 nan 8.230 nan 0.000 0.464 103 V N -1.260 118.662 119.914 0.013 0.000 3.204 103 V HA 0.456 4.576 4.120 0.001 0.000 0.316 103 V C -0.239 175.888 176.094 0.055 0.000 1.160 103 V CA -1.130 61.191 62.300 0.034 0.000 1.044 103 V CB 1.705 33.558 31.823 0.050 0.000 1.136 103 V HN 0.630 nan 8.190 nan 0.000 0.455 104 D N 0.778 121.224 120.400 0.077 0.000 2.586 104 D HA 0.046 4.687 4.640 0.001 0.000 0.234 104 D C -0.346 176.069 176.300 0.192 0.000 1.132 104 D CA 1.179 55.246 54.000 0.113 0.000 0.860 104 D CB -0.544 40.319 40.800 0.106 0.000 1.159 104 D HN 0.997 nan 8.370 nan 0.000 0.490 105 Y N 2.073 122.387 120.300 0.023 0.000 2.916 105 Y HA -0.258 4.292 4.550 0.001 0.000 0.095 105 Y C -0.889 175.020 175.900 0.015 0.000 2.013 105 Y CA 0.601 58.713 58.100 0.020 0.000 1.039 105 Y CB -1.397 37.077 38.460 0.023 0.000 1.689 105 Y HN 0.307 nan 8.280 nan 0.000 0.322 106 S N 6.376 121.895 115.700 -0.300 0.000 2.300 106 S HA 0.216 4.687 4.470 0.001 0.000 0.172 106 S C -1.262 173.172 174.600 -0.276 0.000 1.484 106 S CA -0.140 57.905 58.200 -0.258 0.000 1.265 106 S CB 1.126 64.265 63.200 -0.102 0.000 1.313 106 S HN 0.548 nan 8.310 nan 0.000 0.387 107 P HA -0.126 nan 4.420 nan 0.000 0.216 107 P C 1.204 178.422 177.300 -0.136 0.000 1.150 107 P CA 1.148 64.074 63.100 -0.290 0.000 0.843 107 P CB 0.155 31.634 31.700 -0.368 0.000 0.787 108 V N 0.711 120.560 119.914 -0.107 0.000 2.436 108 V HA -0.102 4.018 4.120 0.001 0.000 0.240 108 V C 2.963 179.133 176.094 0.126 0.000 1.040 108 V CA 1.939 64.251 62.300 0.020 0.000 1.052 108 V CB -1.465 30.368 31.823 0.017 0.000 0.707 108 V HN 0.216 nan 8.190 nan 0.000 0.469 109 S N 1.991 117.731 115.700 0.066 0.000 2.399 109 S HA -0.275 4.195 4.470 0.001 0.000 0.231 109 S C 1.792 176.532 174.600 0.234 0.000 1.022 109 S CA 1.704 59.998 58.200 0.157 0.000 0.983 109 S CB -0.666 62.468 63.200 -0.109 0.000 0.803 109 S HN 0.873 nan 8.310 nan 0.000 0.480 110 E N 1.632 121.882 120.200 0.083 0.000 2.338 110 E HA -0.092 4.259 4.350 0.001 0.000 0.197 110 E C 1.608 178.211 176.600 0.005 0.000 1.007 110 E CA 0.782 57.220 56.400 0.063 0.000 0.849 110 E CB -0.312 29.389 29.700 0.001 0.000 0.774 110 E HN 0.552 nan 8.360 nan 0.000 0.506 111 K N -0.115 120.245 120.400 -0.066 0.000 2.426 111 K HA 0.052 4.373 4.320 0.001 0.000 0.193 111 K C 0.007 176.291 176.600 -0.527 0.000 1.028 111 K CA 0.424 56.532 56.287 -0.298 0.000 1.047 111 K CB 0.211 32.460 32.500 -0.418 0.000 0.821 111 K HN 0.312 nan 8.250 nan 0.000 0.513 112 H N -0.258 118.845 119.070 0.055 0.000 2.587 112 H HA 0.194 4.751 4.556 0.001 0.000 0.245 112 H C 0.792 176.008 175.328 -0.187 0.000 1.238 112 H CA -0.218 55.825 56.048 -0.008 0.000 0.963 112 H CB 0.235 30.027 29.762 0.050 0.000 1.904 112 H HN -0.062 nan 8.280 nan 0.000 0.584 113 L N -0.228 120.930 121.223 -0.109 0.000 2.201 113 L HA -0.070 4.270 4.340 0.001 0.000 0.212 113 L C 2.330 179.096 176.870 -0.172 0.000 1.105 113 L CA 1.246 55.951 54.840 -0.225 0.000 0.775 113 L CB -0.079 41.929 42.059 -0.086 0.000 0.913 113 L HN 0.512 nan 8.230 nan 0.000 0.440 114 A N 0.116 122.887 122.820 -0.082 0.000 1.935 114 A HA -0.133 4.188 4.320 0.001 0.000 0.214 114 A C 1.803 179.397 177.584 0.016 0.000 1.178 114 A CA 1.390 53.404 52.037 -0.039 0.000 0.640 114 A CB -0.151 18.833 19.000 -0.026 0.000 0.825 114 A HN 0.535 nan 8.150 nan 0.000 0.447 115 D N -1.910 118.523 120.400 0.055 0.000 2.407 115 D HA 0.338 4.978 4.640 0.001 0.000 0.208 115 D C 0.990 177.349 176.300 0.098 0.000 1.083 115 D CA 0.832 54.907 54.000 0.125 0.000 0.844 115 D CB -0.361 40.512 40.800 0.121 0.000 0.967 115 D HN 0.829 nan 8.370 nan 0.000 0.506 116 G N 0.494 109.271 108.800 -0.040 0.000 2.855 116 G HA2 -0.137 3.824 3.960 0.001 0.000 0.352 116 G HA3 -0.137 3.824 3.960 0.001 0.000 0.352 116 G C -0.732 174.101 174.900 -0.111 0.000 1.415 116 G CA -0.060 44.895 45.100 -0.241 0.000 0.871 116 G HN 0.261 nan 8.290 nan 0.000 0.543 117 M N 0.572 120.140 119.600 -0.053 0.000 2.501 117 M HA 0.482 4.962 4.480 0.001 0.000 0.293 117 M C 0.672 176.919 176.300 -0.089 0.000 1.192 117 M CA -0.361 54.884 55.300 -0.092 0.000 0.886 117 M CB 2.651 35.231 32.600 -0.033 0.000 1.710 117 M HN 1.116 nan 8.290 nan 0.000 0.457 118 T N -1.023 113.477 114.554 -0.090 0.000 2.868 118 T HA 0.265 4.616 4.350 0.001 0.000 0.292 118 T C 1.101 175.778 174.700 -0.039 0.000 1.028 118 T CA -0.837 61.231 62.100 -0.053 0.000 1.059 118 T CB 0.873 69.725 68.868 -0.026 0.000 0.991 118 T HN 0.416 nan 8.240 nan 0.000 0.531 119 V N 2.765 122.669 119.914 -0.017 0.000 2.324 119 V HA -0.096 4.025 4.120 0.001 0.000 0.250 119 V C 2.893 178.981 176.094 -0.010 0.000 1.060 119 V CA 2.499 64.789 62.300 -0.016 0.000 1.042 119 V CB -1.564 30.264 31.823 0.009 0.000 0.650 119 V HN 1.134 nan 8.190 nan 0.000 0.450 120 G N -1.057 107.780 108.800 0.061 0.000 2.418 120 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 120 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 120 G C 1.491 176.431 174.900 0.066 0.000 1.158 120 G CA 0.820 46.028 45.100 0.179 0.000 0.771 120 G HN 0.562 nan 8.290 nan 0.000 0.545 121 E N -0.172 120.026 120.200 -0.003 0.000 2.106 121 E HA -0.017 4.333 4.350 0.001 0.000 0.192 121 E C 2.583 179.093 176.600 -0.149 0.000 0.984 121 E CA 0.335 56.697 56.400 -0.064 0.000 0.806 121 E CB -0.134 29.509 29.700 -0.094 0.000 0.750 121 E HN 0.396 nan 8.360 nan 0.000 0.458 122 L N 0.153 121.282 121.223 -0.156 0.000 2.017 122 L HA -0.241 4.099 4.340 0.001 0.000 0.208 122 L C 2.646 179.330 176.870 -0.310 0.000 1.073 122 L CA 0.847 55.570 54.840 -0.194 0.000 0.745 122 L CB -0.359 41.606 42.059 -0.155 0.000 0.894 122 L HN 0.300 nan 8.230 nan 0.000 0.432 123 c N -0.501 117.833 118.600 -0.443 0.000 2.429 123 c HA -0.155 4.416 4.570 0.001 0.000 0.277 123 c C 3.135 176.613 174.090 -1.021 0.000 1.262 123 c CA 0.723 56.560 56.329 -0.821 0.000 1.733 123 c CB -0.940 40.768 42.510 -1.336 0.000 2.010 123 c HN 0.625 nan 8.230 nan 0.000 0.483 124 A N 0.253 122.547 122.820 -0.877 0.000 1.902 124 A HA 0.020 4.340 4.320 0.001 0.000 0.217 124 A C 2.342 179.731 177.584 -0.325 0.000 1.181 124 A CA 2.156 53.833 52.037 -0.601 0.000 0.623 124 A CB -0.867 18.055 19.000 -0.130 0.000 0.818 124 A HN 0.591 nan 8.150 nan 0.000 0.443 125 A N -0.309 122.359 122.820 -0.254 0.000 1.898 125 A HA 0.226 4.547 4.320 0.001 0.000 0.216 125 A C 2.490 179.968 177.584 -0.176 0.000 1.181 125 A CA 1.914 53.851 52.037 -0.166 0.000 0.620 125 A CB -0.939 17.982 19.000 -0.132 0.000 0.819 125 A HN 1.005 nan 8.150 nan 0.000 0.442 126 A N -0.125 122.550 122.820 -0.242 0.000 1.873 126 A HA -0.040 4.281 4.320 0.001 0.000 0.215 126 A C 2.125 179.581 177.584 -0.214 0.000 1.186 126 A CA 1.580 53.485 52.037 -0.221 0.000 0.616 126 A CB -0.502 18.333 19.000 -0.274 0.000 0.823 126 A HN 0.487 nan 8.150 nan 0.000 0.442 127 I N -0.375 120.031 120.570 -0.273 0.000 2.339 127 I HA -0.136 4.034 4.170 0.001 0.000 0.245 127 I C 2.709 178.772 176.117 -0.089 0.000 1.096 127 I CA 1.689 62.878 61.300 -0.185 0.000 1.408 127 I CB -0.351 37.534 38.000 -0.191 0.000 1.092 127 I HN 0.513 nan 8.210 nan 0.000 0.423 128 T N -1.972 112.529 114.554 -0.088 0.000 3.067 128 T HA 0.060 4.410 4.350 0.001 0.000 0.261 128 T C 1.447 176.147 174.700 0.000 0.000 1.110 128 T CA 0.580 62.669 62.100 -0.018 0.000 1.113 128 T CB 0.253 69.126 68.868 0.007 0.000 0.917 128 T HN 0.066 nan 8.240 nan 0.000 0.499 129 M N 1.271 120.866 119.600 -0.009 0.000 2.289 129 M HA 0.306 4.787 4.480 0.001 0.000 0.335 129 M C 0.933 177.311 176.300 0.129 0.000 0.961 129 M CA 0.723 56.049 55.300 0.044 0.000 1.018 129 M CB 0.154 32.749 32.600 -0.008 0.000 1.678 129 M HN 0.607 nan 8.290 nan 0.000 0.589 130 S N 1.025 116.766 115.700 0.069 0.000 3.641 130 S HA -0.162 4.308 4.470 0.001 0.000 0.346 130 S C -0.082 174.630 174.600 0.186 0.000 1.074 130 S CA 0.784 59.050 58.200 0.110 0.000 1.026 130 S CB -2.322 60.969 63.200 0.152 0.000 0.908 130 S HN 0.636 nan 8.310 nan 0.000 0.479 131 D N 1.162 121.572 120.400 0.017 0.000 2.382 131 D HA 0.123 4.764 4.640 0.001 0.000 0.259 131 D C 1.108 177.404 176.300 -0.006 0.000 1.224 131 D CA -0.072 53.881 54.000 -0.078 0.000 0.894 131 D CB 0.329 41.045 40.800 -0.139 0.000 1.127 131 D HN 0.412 nan 8.370 nan 0.000 0.487 132 N N 2.014 120.754 118.700 0.066 0.000 2.216 132 N HA -0.109 4.631 4.740 0.001 0.000 0.183 132 N C 1.602 177.147 175.510 0.057 0.000 1.017 132 N CA 0.587 53.702 53.050 0.108 0.000 0.861 132 N CB 0.049 38.639 38.487 0.172 0.000 0.986 132 N HN 0.295 nan 8.380 nan 0.000 0.428 133 S N 0.982 116.672 115.700 -0.015 0.000 2.383 133 S HA 0.012 4.482 4.470 0.001 0.000 0.227 133 S C 2.123 176.648 174.600 -0.125 0.000 1.026 133 S CA 0.880 59.038 58.200 -0.069 0.000 0.981 133 S CB -0.163 62.958 63.200 -0.131 0.000 0.818 133 S HN 0.456 nan 8.310 nan 0.000 0.472 134 A N 1.798 124.529 122.820 -0.148 0.000 1.908 134 A HA 0.021 4.342 4.320 0.001 0.000 0.218 134 A C 2.362 179.885 177.584 -0.102 0.000 1.181 134 A CA 1.800 53.734 52.037 -0.171 0.000 0.627 134 A CB -1.135 17.764 19.000 -0.169 0.000 0.818 134 A HN 0.517 nan 8.150 nan 0.000 0.445 135 A N 0.098 122.890 122.820 -0.046 0.000 1.902 135 A HA -0.210 4.111 4.320 0.001 0.000 0.217 135 A C 1.947 179.609 177.584 0.131 0.000 1.181 135 A CA 1.916 53.964 52.037 0.018 0.000 0.623 135 A CB -0.638 18.410 19.000 0.079 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.443 136 N N 0.091 118.895 118.700 0.175 0.000 2.142 136 N HA -0.068 4.672 4.740 0.001 0.000 0.186 136 N C 1.635 177.298 175.510 0.254 0.000 1.023 136 N CA 1.233 54.475 53.050 0.321 0.000 0.852 136 N CB -0.513 38.143 38.487 0.282 0.000 0.998 136 N HN 0.508 nan 8.380 nan 0.000 0.424 137 L N 0.422 121.686 121.223 0.069 0.000 2.042 137 L HA -0.130 4.210 4.340 0.001 0.000 0.210 137 L C 2.120 179.021 176.870 0.052 0.000 1.076 137 L CA 0.882 55.736 54.840 0.022 0.000 0.749 137 L CB -0.396 41.596 42.059 -0.113 0.000 0.893 137 L HN 0.139 nan 8.230 nan 0.000 0.432 138 L N -1.196 120.039 121.223 0.021 0.000 2.093 138 L HA -0.209 4.131 4.340 0.001 0.000 0.208 138 L C 2.484 179.375 176.870 0.034 0.000 1.085 138 L CA 0.465 55.305 54.840 -0.001 0.000 0.755 138 L CB -0.417 41.607 42.059 -0.058 0.000 0.904 138 L HN 0.215 nan 8.230 nan 0.000 0.435 139 L N 0.306 121.578 121.223 0.081 0.000 2.079 139 L HA -0.177 4.164 4.340 0.001 0.000 0.210 139 L C 2.655 179.567 176.870 0.070 0.000 1.081 139 L CA 2.009 56.856 54.840 0.012 0.000 0.752 139 L CB -0.863 41.140 42.059 -0.094 0.000 0.896 139 L HN 0.183 nan 8.230 nan 0.000 0.433 140 A N -1.339 121.648 122.820 0.277 0.000 1.902 140 A HA -0.240 4.081 4.320 0.001 0.000 0.217 140 A C 2.334 180.004 177.584 0.142 0.000 1.181 140 A CA 2.286 54.507 52.037 0.307 0.000 0.623 140 A CB -1.274 17.884 19.000 0.263 0.000 0.818 140 A HN 0.596 nan 8.150 nan 0.000 0.443 141 T N -1.794 112.811 114.554 0.086 0.000 2.929 141 T HA -0.051 4.300 4.350 0.001 0.000 0.271 141 T C 1.244 175.957 174.700 0.022 0.000 1.085 141 T CA 1.568 63.696 62.100 0.045 0.000 1.125 141 T CB -0.713 68.168 68.868 0.023 0.000 0.874 141 T HN 0.886 nan 8.240 nan 0.000 0.494 142 V N -2.638 117.278 119.914 0.005 0.000 3.376 142 V HA 0.737 4.857 4.120 0.001 0.000 0.313 142 V C 1.407 177.499 176.094 -0.003 0.000 1.393 142 V CA -0.090 62.197 62.300 -0.022 0.000 1.125 142 V CB -0.788 30.989 31.823 -0.077 0.000 1.037 142 V HN 0.721 nan 8.190 nan 0.000 0.440 143 G N -0.865 107.950 108.800 0.025 0.000 2.130 143 G HA2 0.234 4.195 3.960 0.001 0.000 0.216 143 G HA3 0.234 4.195 3.960 0.001 0.000 0.216 143 G C 1.092 175.993 174.900 0.001 0.000 0.999 143 G CA 0.094 45.216 45.100 0.036 0.000 0.686 143 G HN 2.281 nan 8.290 nan 0.000 0.515 144 G N -0.832 107.930 108.800 -0.063 0.000 2.752 144 G HA2 0.030 3.990 3.960 0.001 0.000 0.234 144 G HA3 0.030 3.990 3.960 0.001 0.000 0.234 144 G C -0.708 173.939 174.900 -0.422 0.000 1.367 144 G CA 0.322 45.201 45.100 -0.369 0.000 0.879 144 G HN 0.644 nan 8.290 nan 0.000 0.563 145 P HA -0.094 nan 4.420 nan 0.000 0.216 145 P C 2.304 179.477 177.300 -0.212 0.000 1.153 145 P CA 3.276 66.114 63.100 -0.437 0.000 0.858 145 P CB -0.172 31.230 31.700 -0.495 0.000 0.789 146 A N -0.393 122.339 122.820 -0.146 0.000 1.902 146 A HA -0.090 4.231 4.320 0.001 0.000 0.217 146 A C 2.502 180.067 177.584 -0.032 0.000 1.181 146 A CA 2.092 54.091 52.037 -0.063 0.000 0.623 146 A CB -1.873 17.112 19.000 -0.026 0.000 0.818 146 A HN 0.288 nan 8.150 nan 0.000 0.443 147 G N -0.404 108.375 108.800 -0.035 0.000 2.422 147 G HA2 -0.117 3.843 3.960 0.001 0.000 0.218 147 G HA3 -0.117 3.843 3.960 0.001 0.000 0.218 147 G C 1.464 176.386 174.900 0.036 0.000 1.146 147 G CA 1.178 46.281 45.100 0.005 0.000 0.769 147 G HN 0.463 nan 8.290 nan 0.000 0.547 148 L N 0.945 122.166 121.223 -0.005 0.000 2.093 148 L HA 0.058 4.399 4.340 0.001 0.000 0.208 148 L C 2.848 179.789 176.870 0.119 0.000 1.085 148 L CA 2.292 57.168 54.840 0.060 0.000 0.755 148 L CB -0.878 41.186 42.059 0.007 0.000 0.904 148 L HN 0.156 nan 8.230 nan 0.000 0.435 149 T N -0.224 114.352 114.554 0.037 0.000 2.788 149 T HA -0.117 4.234 4.350 0.001 0.000 0.268 149 T C 1.909 176.637 174.700 0.048 0.000 1.044 149 T CA 1.189 63.308 62.100 0.031 0.000 1.139 149 T CB -0.427 68.432 68.868 -0.014 0.000 0.867 149 T HN 0.505 nan 8.240 nan 0.000 0.454 150 A N 1.091 123.946 122.820 0.058 0.000 1.933 150 A HA -0.026 4.294 4.320 0.001 0.000 0.218 150 A C 1.989 179.623 177.584 0.084 0.000 1.175 150 A CA 1.284 53.355 52.037 0.056 0.000 0.628 150 A CB -0.934 18.100 19.000 0.057 0.000 0.814 150 A HN 0.505 nan 8.150 nan 0.000 0.444 151 F N 0.610 120.560 119.950 0.000 0.000 2.134 151 F HA -0.135 4.392 4.527 0.001 0.000 0.299 151 F C 1.829 177.637 175.800 0.013 0.000 1.097 151 F CA 1.644 59.650 58.000 0.010 0.000 1.264 151 F CB -0.316 38.693 39.000 0.015 0.000 1.001 151 F HN 0.143 nan 8.300 nan 0.000 0.479 152 L N 0.033 121.241 121.223 -0.024 0.000 2.046 152 L HA -0.225 4.116 4.340 0.001 0.000 0.208 152 L C 2.721 179.498 176.870 -0.154 0.000 1.077 152 L CA 1.111 55.881 54.840 -0.117 0.000 0.747 152 L CB -0.655 41.421 42.059 0.027 0.000 0.896 152 L HN 0.019 nan 8.230 nan 0.000 0.432 153 R N 0.110 120.558 120.500 -0.087 0.000 2.120 153 R HA -0.159 4.182 4.340 0.001 0.000 0.234 153 R C 2.116 178.350 176.300 -0.110 0.000 1.123 153 R CA 1.201 57.256 56.100 -0.075 0.000 0.975 153 R CB -0.618 29.660 30.300 -0.037 0.000 0.866 153 R HN 0.563 nan 8.270 nan 0.000 0.446 154 Q N 0.389 120.095 119.800 -0.156 0.000 2.224 154 Q HA -0.029 4.312 4.340 0.001 0.000 0.203 154 Q C 1.810 177.675 176.000 -0.225 0.000 0.970 154 Q CA 1.059 56.761 55.803 -0.167 0.000 0.865 154 Q CB -0.010 28.637 28.738 -0.152 0.000 0.922 154 Q HN 0.487 nan 8.270 nan 0.000 0.445 155 I N -4.735 115.636 120.570 -0.332 0.000 3.904 155 I HA 0.420 4.591 4.170 0.001 0.000 0.333 155 I C 0.822 176.847 176.117 -0.153 0.000 1.361 155 I CA 0.453 61.590 61.300 -0.271 0.000 1.116 155 I CB 0.233 38.003 38.000 -0.385 0.000 1.028 155 I HN 0.152 nan 8.210 nan 0.000 0.398 156 G N 1.556 110.282 108.800 -0.123 0.000 2.176 156 G HA2 -0.265 3.695 3.960 0.001 0.000 0.232 156 G HA3 -0.265 3.695 3.960 0.001 0.000 0.232 156 G C -0.184 174.682 174.900 -0.057 0.000 0.986 156 G CA 0.221 45.277 45.100 -0.074 0.000 0.643 156 G HN 0.556 nan 8.290 nan 0.000 0.522 157 D N 0.566 120.926 120.400 -0.067 0.000 2.380 157 D HA 0.331 4.971 4.640 0.001 0.000 0.230 157 D C 0.984 177.265 176.300 -0.031 0.000 1.154 157 D CA -0.404 53.574 54.000 -0.036 0.000 0.859 157 D CB -0.339 40.446 40.800 -0.024 0.000 1.045 157 D HN 0.405 nan 8.370 nan 0.000 0.495 158 N N 2.092 120.778 118.700 -0.023 0.000 2.268 158 N HA 0.046 4.786 4.740 0.001 0.000 0.204 158 N C 0.955 176.456 175.510 -0.015 0.000 1.124 158 N CA -0.210 52.828 53.050 -0.021 0.000 0.838 158 N CB 1.194 39.669 38.487 -0.020 0.000 0.994 158 N HN 0.173 nan 8.380 nan 0.000 0.489 159 V N -0.477 119.431 119.914 -0.009 0.000 2.948 159 V HA 0.029 4.150 4.120 0.001 0.000 0.234 159 V C 0.867 176.957 176.094 -0.007 0.000 1.205 159 V CA 0.597 62.893 62.300 -0.008 0.000 1.234 159 V CB 0.190 32.013 31.823 0.000 0.000 1.020 159 V HN 0.097 nan 8.190 nan 0.000 0.491 160 T N 4.319 118.876 114.554 0.005 0.000 2.934 160 T HA 0.279 4.630 4.350 0.001 0.000 0.306 160 T C -0.017 174.682 174.700 -0.002 0.000 1.042 160 T CA 0.431 62.537 62.100 0.010 0.000 1.145 160 T CB -0.088 68.803 68.868 0.038 0.000 0.982 160 T HN 0.636 nan 8.240 nan 0.000 0.544 161 R N 1.645 122.134 120.500 -0.018 0.000 2.584 161 R HA 0.692 5.033 4.340 0.001 0.000 0.276 161 R C -1.980 174.278 176.300 -0.070 0.000 1.046 161 R CA -1.118 54.959 56.100 -0.037 0.000 0.906 161 R CB 0.977 31.251 30.300 -0.044 0.000 1.215 161 R HN 0.421 nan 8.270 nan 0.000 0.449 162 L N 1.999 123.163 121.223 -0.099 0.000 2.322 162 L HA 0.472 4.813 4.340 0.001 0.000 0.281 162 L C -0.837 175.917 176.870 -0.192 0.000 1.014 162 L CA 0.180 54.905 54.840 -0.190 0.000 0.815 162 L CB 2.013 43.918 42.059 -0.257 0.000 1.247 162 L HN 0.865 nan 8.230 nan 0.000 0.421 163 D N 2.146 122.426 120.400 -0.200 0.000 2.473 163 D HA 0.254 4.894 4.640 0.001 0.000 0.242 163 D C -0.066 176.134 176.300 -0.167 0.000 1.106 163 D CA 0.110 54.018 54.000 -0.153 0.000 0.854 163 D CB 0.564 41.308 40.800 -0.093 0.000 1.192 163 D HN 0.366 nan 8.370 nan 0.000 0.503 164 R N -0.562 119.811 120.500 -0.213 0.000 2.912 164 R HA 0.527 4.868 4.340 0.001 0.000 0.262 164 R C -1.151 174.991 176.300 -0.263 0.000 1.057 164 R CA -0.914 55.105 56.100 -0.135 0.000 0.981 164 R CB 1.374 31.654 30.300 -0.033 0.000 1.201 164 R HN -0.072 nan 8.270 nan 0.000 0.484 165 W N 0.312 121.549 121.300 -0.105 0.000 2.213 165 W HA 0.490 5.150 4.660 0.001 0.000 0.356 165 W C 0.357 176.831 176.519 -0.074 0.000 1.273 165 W CA -0.284 57.008 57.345 -0.089 0.000 1.391 165 W CB 0.441 29.880 29.460 -0.035 0.000 1.187 165 W HN 0.563 nan 8.180 nan 0.000 0.649 166 A N 1.825 124.788 122.820 0.239 0.000 2.567 166 A HA 0.396 4.716 4.320 0.001 0.000 0.240 166 A C 1.009 178.694 177.584 0.169 0.000 1.053 166 A CA 1.683 53.846 52.037 0.210 0.000 0.755 166 A CB -0.484 18.685 19.000 0.283 0.000 0.978 166 A HN 1.312 nan 8.150 nan 0.000 0.507 167 T N -0.283 114.351 114.554 0.133 0.000 13.263 167 T HA -0.250 4.100 4.350 0.001 0.000 0.404 167 T C 1.034 175.777 174.700 0.071 0.000 1.554 167 T CA 1.021 63.182 62.100 0.101 0.000 2.546 167 T CB -1.711 67.212 68.868 0.093 0.000 2.612 167 T HN 0.601 nan 8.240 nan 0.000 0.376 168 E N 2.855 123.097 120.200 0.070 0.000 2.160 168 E HA 0.108 4.459 4.350 0.001 0.000 0.195 168 E C 2.126 178.736 176.600 0.017 0.000 0.991 168 E CA 1.630 58.058 56.400 0.047 0.000 0.810 168 E CB -0.610 29.128 29.700 0.063 0.000 0.742 168 E HN 0.909 nan 8.360 nan 0.000 0.466 169 L N -1.085 120.132 121.223 -0.009 0.000 2.549 169 L HA 0.027 4.367 4.340 0.001 0.000 0.229 169 L C 0.606 177.465 176.870 -0.018 0.000 1.158 169 L CA 1.377 56.179 54.840 -0.063 0.000 0.842 169 L CB -0.433 41.508 42.059 -0.196 0.000 0.952 169 L HN -0.097 nan 8.230 nan 0.000 0.452 170 N N -0.234 118.479 118.700 0.021 0.000 2.280 170 N HA -0.013 4.728 4.740 0.001 0.000 0.192 170 N C 1.469 176.996 175.510 0.028 0.000 1.109 170 N CA 0.266 53.339 53.050 0.039 0.000 0.855 170 N CB -0.008 38.513 38.487 0.056 0.000 0.974 170 N HN 0.539 nan 8.380 nan 0.000 0.482 171 E N 1.462 121.672 120.200 0.016 0.000 2.160 171 E HA -0.127 4.224 4.350 0.001 0.000 0.195 171 E C 0.311 176.917 176.600 0.010 0.000 0.991 171 E CA 0.716 57.123 56.400 0.012 0.000 0.810 171 E CB -0.055 29.649 29.700 0.006 0.000 0.742 171 E HN 0.303 nan 8.360 nan 0.000 0.466 172 A N 0.319 123.143 122.820 0.005 0.000 2.560 172 A HA -0.201 4.120 4.320 0.001 0.000 0.299 172 A C 0.086 177.667 177.584 -0.006 0.000 1.484 172 A CA 0.531 52.570 52.037 0.003 0.000 0.749 172 A CB -2.321 16.694 19.000 0.024 0.000 1.072 172 A HN 0.334 nan 8.150 nan 0.000 0.426 173 L N 1.240 122.455 121.223 -0.014 0.000 2.416 173 L HA 0.289 4.630 4.340 0.001 0.000 0.272 173 L C -1.260 175.593 176.870 -0.028 0.000 1.161 173 L CA -1.642 53.188 54.840 -0.016 0.000 0.845 173 L CB 0.302 42.351 42.059 -0.017 0.000 1.119 173 L HN 0.356 nan 8.230 nan 0.000 0.464 174 P HA -0.012 nan 4.420 nan 0.000 0.265 174 P C 0.746 178.017 177.300 -0.048 0.000 1.193 174 P CA 0.547 63.623 63.100 -0.040 0.000 0.765 174 P CB 0.921 32.604 31.700 -0.029 0.000 0.823 175 G N 1.855 110.615 108.800 -0.067 0.000 2.189 175 G HA2 -0.236 3.725 3.960 0.001 0.000 0.267 175 G HA3 -0.236 3.725 3.960 0.001 0.000 0.267 175 G C 0.110 174.973 174.900 -0.061 0.000 0.975 175 G CA 0.264 45.324 45.100 -0.066 0.000 0.644 175 G HN 0.692 nan 8.290 nan 0.000 0.537 176 D N 0.406 120.771 120.400 -0.058 0.000 2.295 176 D HA 0.647 5.287 4.640 0.001 0.000 0.248 176 D C 1.275 177.538 176.300 -0.062 0.000 1.154 176 D CA 0.354 54.323 54.000 -0.051 0.000 0.857 176 D CB 0.971 41.746 40.800 -0.041 0.000 1.117 176 D HN 0.335 nan 8.370 nan 0.000 0.468 177 A N 5.041 127.826 122.820 -0.058 0.000 2.169 177 A HA 0.022 4.343 4.320 0.001 0.000 0.212 177 A C 1.191 178.738 177.584 -0.061 0.000 1.153 177 A CA 0.193 52.192 52.037 -0.063 0.000 0.756 177 A CB 0.008 18.974 19.000 -0.056 0.000 0.813 177 A HN 0.536 nan 8.150 nan 0.000 0.471 178 R N 1.127 121.593 120.500 -0.057 0.000 2.623 178 R HA 0.151 4.492 4.340 0.001 0.000 0.271 178 R C -0.474 175.781 176.300 -0.075 0.000 1.043 178 R CA 0.331 56.394 56.100 -0.063 0.000 1.083 178 R CB 0.065 30.333 30.300 -0.055 0.000 0.974 178 R HN 0.346 nan 8.270 nan 0.000 0.436 179 D N 0.364 120.707 120.400 -0.094 0.000 2.723 179 D HA -0.157 4.483 4.640 0.001 0.000 0.236 179 D C -0.198 176.050 176.300 -0.085 0.000 1.138 179 D CA 1.710 55.643 54.000 -0.112 0.000 0.676 179 D CB -1.091 39.633 40.800 -0.128 0.000 1.069 179 D HN 0.737 nan 8.370 nan 0.000 0.430 180 T N -3.946 110.561 114.554 -0.078 0.000 2.926 180 T HA 0.751 5.101 4.350 0.001 0.000 0.289 180 T C 0.134 174.792 174.700 -0.070 0.000 1.054 180 T CA -0.472 61.577 62.100 -0.086 0.000 1.015 180 T CB 3.428 72.245 68.868 -0.086 0.000 1.167 180 T HN 0.053 nan 8.240 nan 0.000 0.526 181 T N -0.228 114.270 114.554 -0.093 0.000 2.681 181 T HA 0.763 5.114 4.350 0.001 0.000 0.296 181 T C -1.189 173.509 174.700 -0.004 0.000 1.157 181 T CA -0.204 61.872 62.100 -0.040 0.000 1.025 181 T CB 1.409 70.268 68.868 -0.016 0.000 1.441 181 T HN 1.263 nan 8.240 nan 0.000 0.504 182 T N -0.244 114.348 114.554 0.064 0.000 2.916 182 T HA 0.608 4.959 4.350 0.001 0.000 0.292 182 T C -2.328 172.477 174.700 0.174 0.000 1.055 182 T CA -1.736 60.450 62.100 0.145 0.000 1.009 182 T CB 1.521 70.452 68.868 0.104 0.000 1.118 182 T HN 0.269 nan 8.240 nan 0.000 0.497 183 P HA -0.056 nan 4.420 nan 0.000 0.215 183 P C 1.690 179.065 177.300 0.126 0.000 1.153 183 P CA 1.733 64.944 63.100 0.185 0.000 0.853 183 P CB -0.213 31.551 31.700 0.106 0.000 0.788 184 A N -0.915 121.962 122.820 0.096 0.000 1.902 184 A HA -0.171 4.149 4.320 0.001 0.000 0.217 184 A C 2.364 179.986 177.584 0.064 0.000 1.181 184 A CA 2.188 54.264 52.037 0.066 0.000 0.623 184 A CB -1.511 17.518 19.000 0.048 0.000 0.818 184 A HN 0.114 nan 8.150 nan 0.000 0.443 185 S N -1.056 114.686 115.700 0.070 0.000 2.355 185 S HA -0.151 4.319 4.470 0.001 0.000 0.222 185 S C 2.011 176.658 174.600 0.078 0.000 1.031 185 S CA 1.785 60.021 58.200 0.059 0.000 0.993 185 S CB -0.319 62.910 63.200 0.050 0.000 0.859 185 S HN 0.557 nan 8.310 nan 0.000 0.453 186 M N 2.394 122.065 119.600 0.117 0.000 2.117 186 M HA 0.036 4.517 4.480 0.001 0.000 0.262 186 M C 1.976 178.342 176.300 0.109 0.000 1.065 186 M CA 1.487 56.872 55.300 0.143 0.000 1.114 186 M CB -1.005 31.741 32.600 0.245 0.000 1.361 186 M HN 0.240 nan 8.290 nan 0.000 0.408 187 A N -0.286 122.589 122.820 0.093 0.000 1.877 187 A HA 0.018 4.339 4.320 0.001 0.000 0.216 187 A C 2.390 180.006 177.584 0.053 0.000 1.186 187 A CA 2.286 54.362 52.037 0.065 0.000 0.620 187 A CB -1.513 17.518 19.000 0.052 0.000 0.822 187 A HN 0.640 nan 8.150 nan 0.000 0.443 188 A N -1.259 121.589 122.820 0.047 0.000 1.902 188 A HA -0.086 4.235 4.320 0.001 0.000 0.217 188 A C 2.306 179.910 177.584 0.035 0.000 1.181 188 A CA 2.313 54.370 52.037 0.033 0.000 0.623 188 A CB -1.235 17.779 19.000 0.023 0.000 0.818 188 A HN 0.431 nan 8.150 nan 0.000 0.443 189 T N 0.303 114.885 114.554 0.047 0.000 2.777 189 T HA -0.046 4.305 4.350 0.001 0.000 0.266 189 T C 1.800 176.543 174.700 0.072 0.000 1.040 189 T CA 1.377 63.507 62.100 0.051 0.000 1.141 189 T CB -0.337 68.571 68.868 0.067 0.000 0.868 189 T HN 0.364 nan 8.240 nan 0.000 0.444 190 L N 0.460 121.730 121.223 0.080 0.000 2.046 190 L HA -0.051 4.290 4.340 0.001 0.000 0.208 190 L C 2.820 179.730 176.870 0.067 0.000 1.077 190 L CA 1.291 56.181 54.840 0.084 0.000 0.747 190 L CB -0.429 41.679 42.059 0.083 0.000 0.896 190 L HN 0.153 nan 8.230 nan 0.000 0.432 191 R N 0.612 121.143 120.500 0.051 0.000 2.081 191 R HA -0.191 4.150 4.340 0.001 0.000 0.235 191 R C 2.280 178.600 176.300 0.034 0.000 1.131 191 R CA 1.519 57.641 56.100 0.037 0.000 0.960 191 R CB -0.003 30.312 30.300 0.026 0.000 0.856 191 R HN 0.249 nan 8.270 nan 0.000 0.436 192 K N 0.168 120.588 120.400 0.033 0.000 2.057 192 K HA -0.121 4.200 4.320 0.001 0.000 0.207 192 K C 2.095 178.724 176.600 0.047 0.000 1.049 192 K CA 1.510 57.813 56.287 0.027 0.000 0.931 192 K CB -0.121 32.384 32.500 0.008 0.000 0.714 192 K HN 0.216 nan 8.250 nan 0.000 0.440 193 L N 0.618 121.886 121.223 0.074 0.000 2.093 193 L HA -0.149 4.192 4.340 0.001 0.000 0.208 193 L C 2.185 179.102 176.870 0.078 0.000 1.085 193 L CA 0.996 55.898 54.840 0.104 0.000 0.755 193 L CB -0.277 41.869 42.059 0.145 0.000 0.904 193 L HN 0.162 nan 8.230 nan 0.000 0.435 194 L N -1.052 120.209 121.223 0.062 0.000 2.270 194 L HA -0.043 4.298 4.340 0.001 0.000 0.210 194 L C 2.082 178.968 176.870 0.027 0.000 1.104 194 L CA 1.438 56.305 54.840 0.045 0.000 0.804 194 L CB -0.278 41.809 42.059 0.046 0.000 0.937 194 L HN 0.436 nan 8.230 nan 0.000 0.450 195 T N -6.691 107.877 114.554 0.024 0.000 3.046 195 T HA 0.001 4.351 4.350 0.001 0.000 0.270 195 T C 1.511 176.217 174.700 0.011 0.000 0.920 195 T CA 0.394 62.501 62.100 0.012 0.000 0.874 195 T CB -0.055 68.816 68.868 0.005 0.000 1.214 195 T HN 0.144 nan 8.240 nan 0.000 0.536 196 S N 1.512 117.221 115.700 0.016 0.000 2.607 196 S HA 0.054 4.525 4.470 0.001 0.000 0.224 196 S C 1.023 175.630 174.600 0.012 0.000 0.969 196 S CA 0.430 58.636 58.200 0.011 0.000 0.927 196 S CB -0.745 62.460 63.200 0.009 0.000 0.772 196 S HN 0.630 nan 8.310 nan 0.000 0.533 197 Q N -0.633 119.176 119.800 0.016 0.000 2.503 197 Q HA -0.217 4.124 4.340 0.001 0.000 0.267 197 Q C 1.088 177.101 176.000 0.022 0.000 1.030 197 Q CA 0.930 56.743 55.803 0.016 0.000 1.041 197 Q CB -1.479 27.264 28.738 0.009 0.000 1.406 197 Q HN 0.627 nan 8.270 nan 0.000 0.524 198 R N -0.167 120.352 120.500 0.031 0.000 2.093 198 R HA 0.122 4.463 4.340 0.001 0.000 0.224 198 R C 0.790 177.127 176.300 0.062 0.000 1.101 198 R CA 0.675 56.799 56.100 0.040 0.000 0.979 198 R CB 0.250 30.573 30.300 0.038 0.000 0.877 198 R HN 0.208 nan 8.270 nan 0.000 0.441 199 L N 0.998 122.260 121.223 0.065 0.000 2.360 199 L HA 0.207 4.547 4.340 0.001 0.000 0.271 199 L C 0.690 177.581 176.870 0.035 0.000 1.057 199 L CA -0.687 54.192 54.840 0.065 0.000 0.803 199 L CB 1.592 43.694 42.059 0.071 0.000 1.207 199 L HN 0.143 nan 8.230 nan 0.000 0.445 200 S N 0.825 116.540 115.700 0.025 0.000 2.596 200 S HA 0.176 4.647 4.470 0.001 0.000 0.260 200 S C 1.097 175.696 174.600 -0.001 0.000 1.336 200 S CA -0.039 58.167 58.200 0.010 0.000 0.993 200 S CB 1.242 64.445 63.200 0.005 0.000 0.923 200 S HN 0.712 nan 8.310 nan 0.000 0.567 201 A N 1.308 124.124 122.820 -0.007 0.000 1.908 201 A HA -0.112 4.208 4.320 0.001 0.000 0.218 201 A C 2.333 179.898 177.584 -0.030 0.000 1.181 201 A CA 1.688 53.717 52.037 -0.015 0.000 0.627 201 A CB -0.900 18.092 19.000 -0.014 0.000 0.818 201 A HN 0.932 nan 8.150 nan 0.000 0.445 202 R N -0.415 120.064 120.500 -0.035 0.000 2.081 202 R HA -0.098 4.242 4.340 0.001 0.000 0.235 202 R C 2.368 178.617 176.300 -0.085 0.000 1.131 202 R CA 1.696 57.762 56.100 -0.058 0.000 0.960 202 R CB -0.261 30.009 30.300 -0.050 0.000 0.856 202 R HN 0.502 nan 8.270 nan 0.000 0.436 203 S N 0.598 116.262 115.700 -0.061 0.000 2.368 203 S HA -0.147 4.323 4.470 0.001 0.000 0.224 203 S C 1.776 176.330 174.600 -0.077 0.000 1.029 203 S CA 1.140 59.296 58.200 -0.073 0.000 0.988 203 S CB -0.092 63.098 63.200 -0.016 0.000 0.838 203 S HN 0.434 nan 8.310 nan 0.000 0.462 204 Q N 0.633 120.410 119.800 -0.039 0.000 2.096 204 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 204 Q C 2.372 178.339 176.000 -0.056 0.000 0.982 204 Q CA 1.185 56.974 55.803 -0.023 0.000 0.850 204 Q CB -0.201 28.534 28.738 -0.006 0.000 0.901 204 Q HN 0.450 nan 8.270 nan 0.000 0.422 205 R N 0.253 120.706 120.500 -0.079 0.000 2.096 205 R HA -0.180 4.160 4.340 0.001 0.000 0.235 205 R C 2.310 178.498 176.300 -0.187 0.000 1.127 205 R CA 1.431 57.472 56.100 -0.098 0.000 0.968 205 R CB -0.138 30.111 30.300 -0.086 0.000 0.861 205 R HN 0.173 nan 8.270 nan 0.000 0.440 206 Q N 0.958 120.582 119.800 -0.292 0.000 2.079 206 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 206 Q C 1.892 177.472 176.000 -0.700 0.000 0.974 206 Q CA 1.309 56.749 55.803 -0.605 0.000 0.840 206 Q CB -0.252 28.054 28.738 -0.721 0.000 0.898 206 Q HN 0.223 nan 8.270 nan 0.000 0.430 207 L N -0.080 120.944 121.223 -0.331 0.000 2.046 207 L HA -0.094 4.246 4.340 0.001 0.000 0.208 207 L C 2.078 178.983 176.870 0.058 0.000 1.077 207 L CA 1.613 56.453 54.840 0.001 0.000 0.747 207 L CB -0.882 41.233 42.059 0.092 0.000 0.896 207 L HN 0.485 nan 8.230 nan 0.000 0.432 208 L N -0.747 120.474 121.223 -0.004 0.000 2.017 208 L HA -0.210 4.131 4.340 0.001 0.000 0.208 208 L C 2.508 179.409 176.870 0.052 0.000 1.073 208 L CA 1.976 56.849 54.840 0.055 0.000 0.745 208 L CB -0.917 41.170 42.059 0.047 0.000 0.894 208 L HN 0.421 nan 8.230 nan 0.000 0.432 209 Q N -1.047 118.721 119.800 -0.053 0.000 2.124 209 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 209 Q C 1.947 177.978 176.000 0.052 0.000 0.977 209 Q CA 2.027 57.799 55.803 -0.052 0.000 0.850 209 Q CB -0.493 28.147 28.738 -0.163 0.000 0.901 209 Q HN 0.604 nan 8.270 nan 0.000 0.429 210 W N -0.106 121.200 121.300 0.010 0.000 2.358 210 W HA -0.104 4.557 4.660 0.001 0.000 0.303 210 W C 2.020 178.540 176.519 0.001 0.000 1.208 210 W CA 0.941 58.285 57.345 -0.001 0.000 1.274 210 W CB -0.830 28.625 29.460 -0.009 0.000 1.138 210 W HN 0.322 nan 8.180 nan 0.000 0.515 211 M N -0.636 119.112 119.600 0.245 0.000 2.175 211 M HA -0.167 4.314 4.480 0.001 0.000 0.264 211 M C 1.933 178.293 176.300 0.100 0.000 1.063 211 M CA 1.131 56.523 55.300 0.152 0.000 1.119 211 M CB -0.918 31.771 32.600 0.148 0.000 1.377 211 M HN -0.304 nan 8.290 nan 0.000 0.415 212 V N 0.447 120.410 119.914 0.082 0.000 2.490 212 V HA -0.254 3.867 4.120 0.001 0.000 0.250 212 V C 1.225 177.316 176.094 -0.004 0.000 1.061 212 V CA 1.703 63.999 62.300 -0.007 0.000 1.064 212 V CB -0.623 31.180 31.823 -0.034 0.000 0.670 212 V HN 0.392 nan 8.190 nan 0.000 0.461 213 D N -0.324 120.108 120.400 0.054 0.000 2.336 213 D HA 0.018 4.658 4.640 0.001 0.000 0.229 213 D C 0.607 176.936 176.300 0.049 0.000 1.061 213 D CA 0.125 54.159 54.000 0.056 0.000 0.875 213 D CB -0.387 40.476 40.800 0.106 0.000 0.904 213 D HN 0.490 nan 8.370 nan 0.000 0.525 214 D N 0.655 121.081 120.400 0.043 0.000 2.586 214 D HA -0.099 4.542 4.640 0.001 0.000 0.234 214 D C 1.148 177.460 176.300 0.020 0.000 1.132 214 D CA 0.221 54.239 54.000 0.031 0.000 0.860 214 D CB 0.704 41.519 40.800 0.025 0.000 1.159 214 D HN -0.233 nan 8.370 nan 0.000 0.490 215 R N 3.169 123.684 120.500 0.024 0.000 2.265 215 R HA 0.086 4.427 4.340 0.001 0.000 0.194 215 R C 1.684 178.000 176.300 0.026 0.000 0.931 215 R CA 0.090 56.203 56.100 0.023 0.000 1.032 215 R CB -0.632 29.685 30.300 0.027 0.000 0.980 215 R HN 0.370 nan 8.270 nan 0.000 0.497 216 V N 0.627 120.559 119.914 0.030 0.000 2.283 216 V HA -0.069 4.052 4.120 0.001 0.000 0.243 216 V C 2.065 178.167 176.094 0.013 0.000 1.039 216 V CA 2.240 64.557 62.300 0.030 0.000 1.016 216 V CB -0.414 31.428 31.823 0.032 0.000 0.650 216 V HN 0.320 nan 8.190 nan 0.000 0.449 217 A N -0.816 122.009 122.820 0.008 0.000 2.138 217 A HA 0.389 4.709 4.320 0.001 0.000 0.203 217 A C 2.153 179.735 177.584 -0.004 0.000 1.286 217 A CA 0.943 52.980 52.037 -0.000 0.000 0.929 217 A CB -0.563 18.435 19.000 -0.003 0.000 0.975 217 A HN 0.433 nan 8.150 nan 0.000 0.480 218 G N 1.615 110.413 108.800 -0.002 0.000 2.631 218 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 218 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 218 G C -0.238 174.651 174.900 -0.019 0.000 1.214 218 G CA 1.733 46.825 45.100 -0.013 0.000 0.785 218 G HN 0.441 nan 8.290 nan 0.000 0.596 219 P HA -0.089 nan 4.420 nan 0.000 0.216 219 P C 2.077 179.369 177.300 -0.014 0.000 1.153 219 P CA 0.823 63.914 63.100 -0.015 0.000 0.858 219 P CB -0.148 31.547 31.700 -0.007 0.000 0.789 220 L N -0.675 120.542 121.223 -0.011 0.000 2.017 220 L HA -0.147 4.194 4.340 0.001 0.000 0.208 220 L C 2.185 179.044 176.870 -0.017 0.000 1.073 220 L CA 1.815 56.647 54.840 -0.012 0.000 0.745 220 L CB -1.244 40.809 42.059 -0.010 0.000 0.894 220 L HN -0.120 nan 8.230 nan 0.000 0.432 221 I N -0.688 119.871 120.570 -0.018 0.000 2.208 221 I HA -0.311 3.860 4.170 0.001 0.000 0.245 221 I C 2.628 178.732 176.117 -0.022 0.000 1.097 221 I CA 1.276 62.563 61.300 -0.022 0.000 1.363 221 I CB -0.372 37.619 38.000 -0.015 0.000 1.051 221 I HN 0.277 nan 8.210 nan 0.000 0.413 222 R N 0.565 121.053 120.500 -0.020 0.000 2.096 222 R HA -0.139 4.201 4.340 0.001 0.000 0.235 222 R C 2.517 178.808 176.300 -0.014 0.000 1.127 222 R CA 1.734 57.824 56.100 -0.016 0.000 0.968 222 R CB -0.487 29.797 30.300 -0.026 0.000 0.861 222 R HN 0.474 nan 8.270 nan 0.000 0.440 223 S N 0.564 116.254 115.700 -0.017 0.000 2.442 223 S HA -0.082 4.389 4.470 0.001 0.000 0.236 223 S C 1.886 176.473 174.600 -0.021 0.000 1.007 223 S CA 1.215 59.406 58.200 -0.016 0.000 0.965 223 S CB -0.188 63.004 63.200 -0.014 0.000 0.773 223 S HN 0.268 nan 8.310 nan 0.000 0.504 224 V N -2.027 117.870 119.914 -0.029 0.000 3.528 224 V HA 0.515 4.635 4.120 0.001 0.000 0.294 224 V C 0.347 176.402 176.094 -0.064 0.000 1.404 224 V CA -0.533 61.742 62.300 -0.043 0.000 1.065 224 V CB -0.606 31.189 31.823 -0.047 0.000 0.904 224 V HN 0.364 nan 8.190 nan 0.000 0.435 225 L N 1.866 123.058 121.223 -0.052 0.000 2.334 225 L HA 0.526 4.866 4.340 0.001 0.000 0.277 225 L C -2.034 174.823 176.870 -0.022 0.000 1.075 225 L CA -1.669 53.126 54.840 -0.076 0.000 0.804 225 L CB 1.362 43.412 42.059 -0.015 0.000 1.174 225 L HN 0.116 nan 8.230 nan 0.000 0.438 226 P HA 0.098 nan 4.420 nan 0.000 0.272 226 P C -0.715 176.716 177.300 0.219 0.000 1.230 226 P CA -0.410 62.739 63.100 0.082 0.000 0.788 226 P CB 0.557 32.310 31.700 0.089 0.000 0.949 227 A N 1.640 124.542 122.820 0.138 0.000 2.531 227 A HA 0.405 4.725 4.320 0.001 0.000 0.236 227 A C 1.507 179.154 177.584 0.106 0.000 1.062 227 A CA 0.853 52.949 52.037 0.098 0.000 0.760 227 A CB -1.324 17.703 19.000 0.045 0.000 0.995 227 A HN 0.892 nan 8.150 nan 0.000 0.501 228 G N 0.225 109.040 108.800 0.026 0.000 2.213 228 G HA2 -0.235 3.725 3.960 0.001 0.000 0.236 228 G HA3 -0.235 3.725 3.960 0.001 0.000 0.236 228 G C -0.121 174.638 174.900 -0.235 0.000 0.991 228 G CA 0.234 45.264 45.100 -0.116 0.000 0.629 228 G HN 0.805 nan 8.290 nan 0.000 0.517 229 W N 0.959 122.217 121.300 -0.071 0.000 2.338 229 W HA 0.690 5.351 4.660 0.001 0.000 0.307 229 W C 0.554 177.077 176.519 0.006 0.000 1.167 229 W CA -1.164 56.136 57.345 -0.076 0.000 1.208 229 W CB 0.374 29.760 29.460 -0.124 0.000 1.228 229 W HN 0.181 nan 8.180 nan 0.000 0.499 230 F N 5.570 125.537 119.950 0.028 0.000 2.399 230 F HA 0.522 5.049 4.527 0.001 0.000 0.342 230 F C -0.424 175.422 175.800 0.076 0.000 1.106 230 F CA -0.574 57.443 58.000 0.027 0.000 1.196 230 F CB 0.410 39.399 39.000 -0.018 0.000 1.163 230 F HN 0.199 nan 8.300 nan 0.000 0.547 231 I N 5.211 125.705 120.570 -0.127 0.000 2.656 231 I HA 0.717 4.888 4.170 0.001 0.000 0.292 231 I C -1.621 174.408 176.117 -0.146 0.000 1.144 231 I CA -0.460 60.866 61.300 0.044 0.000 1.038 231 I CB 1.780 39.796 38.000 0.027 0.000 1.244 231 I HN 0.736 nan 8.210 nan 0.000 0.420 232 A N 4.857 127.751 122.820 0.124 0.000 2.486 232 A HA 0.877 5.197 4.320 0.001 0.000 0.300 232 A C -1.686 175.970 177.584 0.120 0.000 1.048 232 A CA -0.155 51.948 52.037 0.111 0.000 0.696 232 A CB 1.341 20.510 19.000 0.282 0.000 1.278 232 A HN 0.877 nan 8.150 nan 0.000 0.405 233 D N -0.144 120.303 120.400 0.077 0.000 2.710 233 D HA 0.610 5.251 4.640 0.001 0.000 0.276 233 D C -1.080 175.246 176.300 0.043 0.000 1.267 233 D CA -0.593 53.443 54.000 0.059 0.000 0.772 233 D CB 1.046 41.868 40.800 0.037 0.000 1.299 233 D HN 0.435 nan 8.370 nan 0.000 0.421 234 K N 0.145 120.561 120.400 0.027 0.000 2.535 234 K HA 0.633 4.954 4.320 0.001 0.000 0.250 234 K C -1.309 175.293 176.600 0.003 0.000 0.948 234 K CA -0.278 56.017 56.287 0.013 0.000 0.796 234 K CB 1.854 34.359 32.500 0.009 0.000 1.216 234 K HN 0.697 nan 8.250 nan 0.000 0.432 235 T N -0.261 114.295 114.554 0.003 0.000 2.938 235 T HA 0.937 5.288 4.350 0.001 0.000 0.285 235 T C 0.099 174.815 174.700 0.026 0.000 1.028 235 T CA -0.703 61.400 62.100 0.003 0.000 1.005 235 T CB 1.787 70.653 68.868 -0.004 0.000 1.157 235 T HN 0.637 nan 8.240 nan 0.000 0.550 236 G N -1.050 107.777 108.800 0.045 0.000 2.646 236 G HA2 0.773 4.734 3.960 0.001 0.000 0.291 236 G HA3 0.773 4.734 3.960 0.001 0.000 0.291 236 G C -1.696 173.249 174.900 0.074 0.000 1.445 236 G CA -0.510 44.636 45.100 0.076 0.000 0.814 236 G HN 1.227 nan 8.290 nan 0.000 0.495 237 A N -0.992 121.868 122.820 0.067 0.000 2.594 237 A HA 1.024 5.344 4.320 0.001 0.000 0.295 237 A C -0.103 177.515 177.584 0.058 0.000 1.071 237 A CA 0.125 52.196 52.037 0.057 0.000 0.685 237 A CB 1.750 20.761 19.000 0.018 0.000 1.285 237 A HN 2.277 nan 8.150 nan 0.000 0.405 241 R N 0.233 120.750 120.500 0.028 0.000 3.627 241 R HA -0.252 4.088 4.340 0.001 0.000 0.281 241 R C 0.889 177.215 176.300 0.044 0.000 1.140 241 R CA 1.303 57.421 56.100 0.030 0.000 0.761 241 R CB -1.892 28.422 30.300 0.024 0.000 1.181 241 R HN 1.011 nan 8.270 nan 0.000 0.472 242 G N -1.867 106.960 108.800 0.045 0.000 2.179 242 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 242 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 242 G C 0.367 175.315 174.900 0.079 0.000 0.977 242 G CA 0.229 45.363 45.100 0.056 0.000 0.641 242 G HN 0.982 nan 8.290 nan 0.000 0.533 243 A N -0.339 122.532 122.820 0.086 0.000 2.567 243 A HA 0.593 4.914 4.320 0.001 0.000 0.240 243 A C 0.656 178.313 177.584 0.122 0.000 1.053 243 A CA 1.712 53.822 52.037 0.121 0.000 0.755 243 A CB 0.223 19.288 19.000 0.107 0.000 0.978 243 A HN 1.388 nan 8.150 nan 0.000 0.507 244 R N 0.775 121.371 120.500 0.160 0.000 2.643 244 R HA 0.647 4.987 4.340 0.001 0.000 0.269 244 R C -0.496 175.904 176.300 0.167 0.000 1.037 244 R CA 0.501 56.676 56.100 0.126 0.000 0.894 244 R CB 1.854 32.199 30.300 0.075 0.000 1.238 244 R HN 1.406 nan 8.270 nan 0.000 0.459 245 G N 2.381 111.244 108.800 0.106 0.000 2.720 245 G HA2 0.624 4.585 3.960 0.001 0.000 0.295 245 G HA3 0.624 4.585 3.960 0.001 0.000 0.295 245 G C -1.822 173.000 174.900 -0.131 0.000 1.437 245 G CA -0.549 44.539 45.100 -0.020 0.000 0.886 245 G HN 0.633 nan 8.290 nan 0.000 0.509 246 I N 0.792 121.174 120.570 -0.315 0.000 2.692 246 I HA 0.631 4.801 4.170 0.001 0.000 0.293 246 I C -1.083 174.892 176.117 -0.236 0.000 1.200 246 I CA -1.162 60.025 61.300 -0.189 0.000 1.036 246 I CB 2.227 40.162 38.000 -0.109 0.000 1.258 246 I HN 0.584 nan 8.210 nan 0.000 0.421 247 V N 4.268 124.114 119.914 -0.113 0.000 2.487 247 V HA 1.043 5.163 4.120 0.001 0.000 0.298 247 V C -0.427 175.670 176.094 0.004 0.000 1.028 247 V CA -0.028 62.236 62.300 -0.060 0.000 0.860 247 V CB 0.891 32.714 31.823 -0.001 0.000 0.991 247 V HN 0.964 nan 8.190 nan 0.000 0.427 248 A N 4.898 127.737 122.820 0.030 0.000 2.609 248 A HA 0.919 5.240 4.320 0.001 0.000 0.291 248 A C -1.357 176.300 177.584 0.122 0.000 1.096 248 A CA -0.879 51.207 52.037 0.082 0.000 0.684 248 A CB 1.855 20.901 19.000 0.076 0.000 1.282 248 A HN 1.012 nan 8.150 nan 0.000 0.412 249 L N 0.919 122.254 121.223 0.187 0.000 2.341 249 L HA 0.768 5.109 4.340 0.001 0.000 0.278 249 L C -1.062 175.990 176.870 0.304 0.000 1.005 249 L CA -0.719 54.242 54.840 0.200 0.000 0.818 249 L CB 1.606 43.782 42.059 0.196 0.000 1.259 249 L HN 0.689 nan 8.230 nan 0.000 0.418 250 L N 2.319 123.704 121.223 0.270 0.000 2.434 250 L HA 1.008 5.349 4.340 0.001 0.000 0.260 250 L C -0.617 176.428 176.870 0.291 0.000 0.983 250 L CA 0.121 55.167 54.840 0.343 0.000 0.820 250 L CB 2.431 44.698 42.059 0.348 0.000 1.361 250 L HN 0.618 nan 8.230 nan 0.000 0.410 251 G N 3.017 111.914 108.800 0.162 0.000 2.442 251 G HA2 0.471 4.432 3.960 0.001 0.000 0.296 251 G HA3 0.471 4.432 3.960 0.001 0.000 0.296 251 G C -3.468 171.026 174.900 -0.675 0.000 1.564 251 G CA -0.577 44.392 45.100 -0.217 0.000 0.828 251 G HN 0.489 nan 8.290 nan 0.000 0.571 255 N N 0.950 119.562 118.700 -0.148 0.000 2.721 255 N HA -0.209 4.531 4.740 0.001 0.000 0.249 255 N C -0.183 175.399 175.510 0.120 0.000 1.072 255 N CA 1.254 54.328 53.050 0.040 0.000 0.710 255 N CB -0.516 37.989 38.487 0.030 0.000 0.993 255 N HN 0.576 nan 8.380 nan 0.000 0.547 256 K N 0.036 120.407 120.400 -0.048 0.000 2.318 256 K HA 0.606 4.927 4.320 0.001 0.000 0.249 256 K C -0.390 175.881 176.600 -0.549 0.000 0.942 256 K CA -0.490 55.664 56.287 -0.221 0.000 0.808 256 K CB 1.260 33.664 32.500 -0.161 0.000 1.189 256 K HN 0.033 nan 8.250 nan 0.000 0.428 257 A N 3.602 125.829 122.820 -0.988 0.000 2.990 257 A HA 0.063 4.384 4.320 0.001 0.000 0.282 257 A C 0.819 178.200 177.584 -0.338 0.000 1.688 257 A CA -0.080 51.348 52.037 -1.015 0.000 1.391 257 A CB -0.456 17.906 19.000 -1.062 0.000 1.112 257 A HN 1.024 nan 8.150 nan 0.000 0.588 258 E N 1.438 121.561 120.200 -0.128 0.000 2.112 258 E HA -0.033 4.318 4.350 0.001 0.000 0.190 258 E C 0.514 177.176 176.600 0.103 0.000 0.979 258 E CA 0.726 57.155 56.400 0.048 0.000 0.814 258 E CB 0.176 30.012 29.700 0.226 0.000 0.762 258 E HN 0.726 nan 8.360 nan 0.000 0.460 259 R N -0.025 120.588 120.500 0.189 0.000 2.795 259 R HA 0.487 4.828 4.340 0.001 0.000 0.275 259 R C -0.857 175.522 176.300 0.130 0.000 0.981 259 R CA -0.763 55.426 56.100 0.148 0.000 0.917 259 R CB 1.911 32.311 30.300 0.167 0.000 1.202 259 R HN -0.004 nan 8.270 nan 0.000 0.469 260 I N 1.941 122.559 120.570 0.079 0.000 2.353 260 I HA 0.303 4.473 4.170 0.001 0.000 0.293 260 I C -0.509 175.650 176.117 0.071 0.000 0.992 260 I CA -0.783 60.561 61.300 0.073 0.000 1.268 260 I CB 1.745 39.775 38.000 0.050 0.000 1.387 260 I HN 0.152 nan 8.210 nan 0.000 0.478 261 V N 7.315 127.272 119.914 0.073 0.000 2.483 261 V HA 0.393 4.513 4.120 0.001 0.000 0.297 261 V C -0.315 175.773 176.094 -0.010 0.000 1.027 261 V CA -0.638 61.690 62.300 0.046 0.000 0.855 261 V CB 2.095 33.966 31.823 0.081 0.000 0.995 261 V HN 0.369 nan 8.190 nan 0.000 0.424 262 V N 6.624 126.510 119.914 -0.046 0.000 2.448 262 V HA 0.588 4.709 4.120 0.001 0.000 0.295 262 V C -0.403 175.559 176.094 -0.219 0.000 1.025 262 V CA -0.360 61.852 62.300 -0.147 0.000 0.859 262 V CB 1.846 33.622 31.823 -0.079 0.000 0.988 262 V HN 0.711 nan 8.190 nan 0.000 0.431 263 I N 5.127 125.472 120.570 -0.374 0.000 2.499 263 I HA 0.529 4.700 4.170 0.001 0.000 0.288 263 I C -1.343 174.454 176.117 -0.534 0.000 1.048 263 I CA -0.536 60.568 61.300 -0.327 0.000 1.062 263 I CB 2.131 40.026 38.000 -0.176 0.000 1.238 263 I HN 0.489 nan 8.210 nan 0.000 0.426 264 Y N 5.683 125.809 120.300 -0.289 0.000 2.499 264 Y HA 0.705 5.255 4.550 0.001 0.000 0.347 264 Y C -0.489 175.276 175.900 -0.226 0.000 0.987 264 Y CA -0.849 57.079 58.100 -0.287 0.000 1.044 264 Y CB 2.231 40.405 38.460 -0.478 0.000 1.245 264 Y HN 0.248 nan 8.280 nan 0.000 0.461 265 L N 3.455 124.798 121.223 0.199 0.000 2.370 265 L HA 0.779 5.119 4.340 0.001 0.000 0.266 265 L C -0.836 176.239 176.870 0.342 0.000 1.002 265 L CA -1.033 53.952 54.840 0.242 0.000 0.818 265 L CB 2.548 44.693 42.059 0.144 0.000 1.325 265 L HN 0.696 nan 8.230 nan 0.000 0.418 266 R N 0.018 120.724 120.500 0.344 0.000 2.680 266 R HA 0.415 4.756 4.340 0.001 0.000 0.269 266 R C -1.449 174.932 176.300 0.134 0.000 1.026 266 R CA -0.812 55.423 56.100 0.225 0.000 0.889 266 R CB 1.567 31.983 30.300 0.194 0.000 1.241 266 R HN 0.601 nan 8.270 nan 0.000 0.463 267 D N 0.355 120.803 120.400 0.079 0.000 2.689 267 D HA -0.169 4.472 4.640 0.001 0.000 0.237 267 D C -0.917 175.417 176.300 0.058 0.000 1.148 267 D CA 1.984 56.014 54.000 0.051 0.000 0.656 267 D CB -0.721 40.094 40.800 0.025 0.000 1.050 267 D HN 0.658 nan 8.370 nan 0.000 0.426 268 T N -0.781 113.811 114.554 0.063 0.000 2.861 268 T HA 0.509 4.860 4.350 0.001 0.000 0.287 268 T C -2.093 172.632 174.700 0.042 0.000 1.003 268 T CA -1.679 60.455 62.100 0.056 0.000 0.977 268 T CB 2.427 71.334 68.868 0.066 0.000 0.996 268 T HN -0.220 nan 8.240 nan 0.000 0.448 269 P HA 0.294 nan 4.420 nan 0.000 0.257 269 P C 0.341 177.655 177.300 0.023 0.000 1.281 269 P CA -0.204 62.912 63.100 0.025 0.000 0.826 269 P CB -0.110 31.603 31.700 0.021 0.000 1.237 270 A N 1.255 124.090 122.820 0.026 0.000 2.466 270 A HA 0.339 4.660 4.320 0.001 0.000 0.238 270 A C 0.927 178.522 177.584 0.018 0.000 1.074 270 A CA -0.027 52.023 52.037 0.021 0.000 0.774 270 A CB -0.172 18.842 19.000 0.023 0.000 1.015 270 A HN 0.346 nan 8.150 nan 0.000 0.498 271 S N 1.851 117.559 115.700 0.013 0.000 2.576 271 S HA 0.122 4.592 4.470 0.001 0.000 0.272 271 S C 1.041 175.646 174.600 0.009 0.000 1.352 271 S CA 0.455 58.661 58.200 0.009 0.000 1.021 271 S CB 0.187 63.391 63.200 0.006 0.000 0.887 271 S HN 0.906 nan 8.310 nan 0.000 0.542 272 M N 2.602 122.206 119.600 0.006 0.000 2.108 272 M HA -0.015 4.466 4.480 0.001 0.000 0.261 272 M C 2.084 178.385 176.300 0.001 0.000 1.066 272 M CA 2.186 57.489 55.300 0.005 0.000 1.107 272 M CB -1.503 31.097 32.600 -0.001 0.000 1.356 272 M HN 0.937 nan 8.290 nan 0.000 0.406 273 A N -0.383 122.437 122.820 -0.001 0.000 1.883 273 A HA -0.223 4.097 4.320 0.001 0.000 0.217 273 A C 2.068 179.650 177.584 -0.003 0.000 1.186 273 A CA 2.189 54.224 52.037 -0.003 0.000 0.624 273 A CB -0.937 18.061 19.000 -0.003 0.000 0.822 273 A HN 0.690 nan 8.150 nan 0.000 0.444 274 E N -0.881 119.319 120.200 0.000 0.000 2.152 274 E HA -0.133 4.218 4.350 0.001 0.000 0.192 274 E C 2.298 178.899 176.600 0.002 0.000 0.983 274 E CA 0.908 57.308 56.400 0.000 0.000 0.818 274 E CB -0.071 29.631 29.700 0.003 0.000 0.758 274 E HN 0.541 nan 8.360 nan 0.000 0.467 275 R N 0.639 121.144 120.500 0.007 0.000 2.092 275 R HA -0.051 4.289 4.340 0.001 0.000 0.231 275 R C 2.002 178.303 176.300 0.001 0.000 1.119 275 R CA 1.152 57.259 56.100 0.011 0.000 0.970 275 R CB -0.088 30.225 30.300 0.022 0.000 0.864 275 R HN 0.085 nan 8.270 nan 0.000 0.440 276 N N 0.738 119.436 118.700 -0.003 0.000 2.142 276 N HA -0.160 4.581 4.740 0.001 0.000 0.186 276 N C 1.667 177.167 175.510 -0.017 0.000 1.023 276 N CA 1.260 54.303 53.050 -0.011 0.000 0.852 276 N CB -0.141 38.339 38.487 -0.011 0.000 0.998 276 N HN 0.338 nan 8.380 nan 0.000 0.424 277 Q N 0.270 120.061 119.800 -0.015 0.000 2.084 277 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 277 Q C 1.876 177.863 176.000 -0.023 0.000 0.978 277 Q CA 1.031 56.823 55.803 -0.019 0.000 0.844 277 Q CB 0.017 28.746 28.738 -0.015 0.000 0.898 277 Q HN 0.347 nan 8.270 nan 0.000 0.426 278 Q N 0.310 120.099 119.800 -0.018 0.000 2.079 278 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 278 Q C 2.143 178.125 176.000 -0.030 0.000 0.974 278 Q CA 1.142 56.931 55.803 -0.023 0.000 0.840 278 Q CB -0.183 28.547 28.738 -0.013 0.000 0.898 278 Q HN 0.477 nan 8.270 nan 0.000 0.430 279 I N 0.637 121.191 120.570 -0.027 0.000 2.226 279 I HA -0.274 3.896 4.170 0.001 0.000 0.245 279 I C 2.320 178.414 176.117 -0.039 0.000 1.100 279 I CA 1.071 62.350 61.300 -0.035 0.000 1.374 279 I CB -0.448 37.531 38.000 -0.035 0.000 1.057 279 I HN 0.067 nan 8.210 nan 0.000 0.413 280 A N 0.978 123.775 122.820 -0.038 0.000 1.933 280 A HA -0.145 4.176 4.320 0.001 0.000 0.218 280 A C 2.441 179.994 177.584 -0.051 0.000 1.175 280 A CA 1.916 53.925 52.037 -0.046 0.000 0.628 280 A CB -1.416 17.558 19.000 -0.044 0.000 0.814 280 A HN 0.472 nan 8.150 nan 0.000 0.444 281 G N 0.005 108.778 108.800 -0.044 0.000 2.442 281 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 281 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 281 G C 1.505 176.378 174.900 -0.045 0.000 1.141 281 G CA 1.138 46.212 45.100 -0.044 0.000 0.763 281 G HN 0.498 nan 8.290 nan 0.000 0.554 282 I N 1.200 121.741 120.570 -0.047 0.000 2.315 282 I HA -0.070 4.101 4.170 0.001 0.000 0.248 282 I C 3.057 179.158 176.117 -0.027 0.000 1.117 282 I CA 0.899 62.171 61.300 -0.046 0.000 1.404 282 I CB -0.392 37.577 38.000 -0.052 0.000 1.071 282 I HN 0.245 nan 8.210 nan 0.000 0.419 283 G N 0.579 109.357 108.800 -0.037 0.000 2.418 283 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 283 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 283 G C 1.875 176.725 174.900 -0.084 0.000 1.158 283 G CA 0.818 45.890 45.100 -0.046 0.000 0.771 283 G HN 0.484 nan 8.290 nan 0.000 0.545 284 A N 1.184 123.952 122.820 -0.087 0.000 1.902 284 A HA 0.244 4.565 4.320 0.001 0.000 0.217 284 A C 2.815 180.381 177.584 -0.031 0.000 1.181 284 A CA 2.279 54.256 52.037 -0.100 0.000 0.623 284 A CB -0.775 18.180 19.000 -0.074 0.000 0.818 284 A HN 0.795 nan 8.150 nan 0.000 0.443 285 A N -0.264 122.569 122.820 0.021 0.000 1.902 285 A HA -0.034 4.287 4.320 0.001 0.000 0.217 285 A C 2.173 179.873 177.584 0.193 0.000 1.181 285 A CA 1.470 53.577 52.037 0.117 0.000 0.623 285 A CB -0.582 18.432 19.000 0.023 0.000 0.818 285 A HN 0.479 nan 8.150 nan 0.000 0.443 286 L N -0.635 120.662 121.223 0.124 0.000 2.017 286 L HA -0.195 4.146 4.340 0.001 0.000 0.208 286 L C 2.525 179.598 176.870 0.338 0.000 1.073 286 L CA 1.425 56.406 54.840 0.235 0.000 0.745 286 L CB -0.563 41.653 42.059 0.261 0.000 0.894 286 L HN 0.376 nan 8.230 nan 0.000 0.432 287 I N -0.218 120.366 120.570 0.024 0.000 2.163 287 I HA -0.293 3.877 4.170 0.001 0.000 0.243 287 I C 2.363 178.469 176.117 -0.017 0.000 1.085 287 I CA 1.483 62.606 61.300 -0.294 0.000 1.347 287 I CB -0.313 37.222 38.000 -0.774 0.000 1.044 287 I HN 0.294 nan 8.210 nan 0.000 0.408 288 E N -0.415 119.762 120.200 -0.039 0.000 2.268 288 E HA -0.159 4.191 4.350 0.001 0.000 0.195 288 E C 0.093 176.474 176.600 -0.365 0.000 0.995 288 E CA 0.825 57.116 56.400 -0.182 0.000 0.836 288 E CB 0.031 29.580 29.700 -0.252 0.000 0.763 288 E HN 0.641 nan 8.360 nan 0.000 0.491 289 H N -1.724 117.436 119.070 0.149 0.000 2.535 289 H HA 0.080 4.637 4.556 0.001 0.000 0.232 289 H C -0.040 175.415 175.328 0.212 0.000 1.405 289 H CA -0.554 55.580 56.048 0.144 0.000 1.224 289 H CB -0.275 29.528 29.762 0.068 0.000 1.763 289 H HN 0.187 nan 8.280 nan 0.000 0.529 290 W N 1.045 122.442 121.300 0.162 0.000 2.418 290 W HA -0.047 4.614 4.660 0.001 0.000 0.292 290 W C 0.054 176.651 176.519 0.130 0.000 1.213 290 W CA 0.953 58.412 57.345 0.189 0.000 1.283 290 W CB 0.349 30.000 29.460 0.318 0.000 1.119 290 W HN 0.345 nan 8.180 nan 0.000 0.542 291 Q N 2.259 122.183 119.800 0.206 0.000 2.513 291 Q HA 0.133 4.473 4.340 0.001 0.000 0.227 291 Q C -0.892 175.112 176.000 0.008 0.000 1.257 291 Q CA 0.697 56.545 55.803 0.074 0.000 0.915 291 Q CB -0.033 28.777 28.738 0.120 0.000 1.507 291 Q HN 0.074 nan 8.270 nan 0.000 0.543 292 R N 0.000 120.451 120.500 -0.081 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 292 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535