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 3bhd_1_B DATA FIRST_RESID 3 DATA SEQUENCE QGLIEVERKF LPGPGTEERL QELGGTLEYR VTFRDTYYDT PELSLXQADH DATA SEQUENCE WLRRREDSGW ELKCPGAAGV LGPHTEYKEL TAEPTIVAQL CKVLRADGLG DATA SEQUENCE AGDVAAVLGP LGLQEVASFV TKRSAWKLVL LGADEEEPQL RVDLDTADFG DATA SEQUENCE YAVGEVEALV HEEAEVPTAL EKIHRLSSXL GVPAQETAPA KLIVYLQRFR DATA SEQUENCE PQDYQR 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.019 176.000 0.032 0.000 1.003 3 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 3 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 4 G N 1.873 110.695 108.800 0.037 0.000 2.196 4 G HA2 -0.309 3.652 3.960 0.002 0.000 0.268 4 G HA3 -0.309 3.652 3.960 0.002 0.000 0.268 4 G C 0.192 175.101 174.900 0.016 0.000 0.975 4 G CA 0.778 45.901 45.100 0.039 0.000 0.648 4 G HN 0.439 nan 8.290 nan 0.000 0.538 5 L N -0.049 121.164 121.223 -0.017 0.000 2.517 5 L HA 0.185 4.525 4.340 0.002 0.000 0.294 5 L C 1.392 178.232 176.870 -0.051 0.000 1.264 5 L CA 0.381 55.163 54.840 -0.097 0.000 0.839 5 L CB 0.294 42.256 42.059 -0.161 0.000 1.098 5 L HN 0.186 nan 8.230 nan 0.000 0.525 6 I N 1.555 122.081 120.570 -0.073 0.000 2.342 6 I HA 0.127 4.298 4.170 0.002 0.000 0.291 6 I C -0.001 176.110 176.117 -0.009 0.000 1.010 6 I CA -0.188 61.098 61.300 -0.023 0.000 1.308 6 I CB 0.594 38.582 38.000 -0.021 0.000 1.400 6 I HN 0.563 nan 8.210 nan 0.000 0.488 7 E N 5.926 126.147 120.200 0.036 0.000 2.146 7 E HA 0.382 4.733 4.350 0.002 0.000 0.282 7 E C -1.056 175.582 176.600 0.064 0.000 0.989 7 E CA -0.556 55.880 56.400 0.060 0.000 0.799 7 E CB 1.942 31.705 29.700 0.104 0.000 1.088 7 E HN 0.290 nan 8.360 nan 0.000 0.397 8 V N 3.684 123.629 119.914 0.052 0.000 2.435 8 V HA 0.286 4.407 4.120 0.002 0.000 0.290 8 V C -0.106 176.034 176.094 0.077 0.000 1.030 8 V CA -0.588 61.743 62.300 0.051 0.000 0.881 8 V CB 1.380 33.225 31.823 0.037 0.000 0.983 8 V HN 0.673 nan 8.190 nan 0.000 0.445 9 E N 3.154 123.411 120.200 0.094 0.000 2.317 9 E HA 0.747 5.098 4.350 0.002 0.000 0.270 9 E C -1.016 175.654 176.600 0.116 0.000 0.885 9 E CA -1.145 55.323 56.400 0.114 0.000 0.760 9 E CB 2.936 32.724 29.700 0.146 0.000 1.227 9 E HN 0.491 nan 8.360 nan 0.000 0.434 10 R N 2.158 122.731 120.500 0.122 0.000 2.502 10 R HA 0.238 4.579 4.340 0.002 0.000 0.298 10 R C -1.219 175.174 176.300 0.156 0.000 1.018 10 R CA -0.683 55.490 56.100 0.121 0.000 0.899 10 R CB 0.635 30.987 30.300 0.086 0.000 1.181 10 R HN 0.194 nan 8.270 nan 0.000 0.444 11 K N 4.537 125.004 120.400 0.112 0.000 2.154 11 K HA 0.408 4.729 4.320 0.002 0.000 0.264 11 K C -0.235 176.440 176.600 0.125 0.000 1.008 11 K CA -0.164 56.151 56.287 0.048 0.000 0.937 11 K CB 0.582 33.092 32.500 0.016 0.000 1.002 11 K HN 0.597 nan 8.250 nan 0.000 0.469 12 F N -1.458 118.468 119.950 -0.040 0.000 2.711 12 F HA 0.470 4.999 4.527 0.002 0.000 0.313 12 F C -1.471 174.292 175.800 -0.062 0.000 1.141 12 F CA -1.642 56.322 58.000 -0.060 0.000 0.941 12 F CB 0.625 39.573 39.000 -0.086 0.000 1.349 12 F HN 0.143 nan 8.300 nan 0.000 0.464 13 L N 3.589 124.906 121.223 0.158 0.000 2.257 13 L HA 0.677 5.018 4.340 0.002 0.000 0.290 13 L C -2.732 174.218 176.870 0.133 0.000 1.044 13 L CA -2.642 52.212 54.840 0.024 0.000 0.810 13 L CB 0.504 42.587 42.059 0.040 0.000 1.193 13 L HN 0.403 nan 8.230 nan 0.000 0.425 14 P HA 0.504 nan 4.420 nan 0.000 0.276 14 P C -0.601 176.706 177.300 0.012 0.000 1.244 14 P CA -0.410 62.729 63.100 0.065 0.000 0.801 14 P CB 1.204 32.862 31.700 -0.069 0.000 1.006 15 G N 0.704 109.514 108.800 0.018 0.000 2.818 15 G HA2 0.469 4.430 3.960 0.002 0.000 0.286 15 G HA3 0.469 4.430 3.960 0.002 0.000 0.286 15 G C -2.140 172.748 174.900 -0.021 0.000 1.364 15 G CA -1.267 43.827 45.100 -0.011 0.000 0.938 15 G HN 0.186 nan 8.290 nan 0.000 0.490 16 P HA 0.007 nan 4.420 nan 0.000 0.222 16 P C 1.446 178.730 177.300 -0.028 0.000 1.147 16 P CA 1.385 64.472 63.100 -0.022 0.000 0.790 16 P CB 0.178 31.868 31.700 -0.017 0.000 0.780 17 G N -1.154 107.625 108.800 -0.035 0.000 3.088 17 G HA2 -0.028 3.933 3.960 0.002 0.000 0.217 17 G HA3 -0.028 3.933 3.960 0.002 0.000 0.217 17 G C 1.244 176.096 174.900 -0.081 0.000 1.159 17 G CA 0.265 45.335 45.100 -0.050 0.000 0.760 17 G HN 0.133 nan 8.290 nan 0.000 0.550 18 T N 1.025 115.533 114.554 -0.078 0.000 2.684 18 T HA -0.125 4.226 4.350 0.002 0.000 0.267 18 T C 2.148 176.709 174.700 -0.231 0.000 1.036 18 T CA 1.477 63.508 62.100 -0.114 0.000 1.148 18 T CB -0.090 68.763 68.868 -0.025 0.000 0.863 18 T HN 0.430 nan 8.240 nan 0.000 0.436 19 E N 0.484 120.540 120.200 -0.240 0.000 2.077 19 E HA -0.186 4.165 4.350 0.002 0.000 0.193 19 E C 2.354 178.743 176.600 -0.352 0.000 0.989 19 E CA 1.205 57.349 56.400 -0.427 0.000 0.800 19 E CB -0.150 29.451 29.700 -0.165 0.000 0.746 19 E HN 0.417 nan 8.360 nan 0.000 0.452 20 E N 1.620 121.720 120.200 -0.166 0.000 2.058 20 E HA -0.194 4.156 4.350 0.002 0.000 0.194 20 E C 1.960 178.478 176.600 -0.137 0.000 0.997 20 E CA 1.487 57.823 56.400 -0.106 0.000 0.801 20 E CB -0.068 29.596 29.700 -0.059 0.000 0.746 20 E HN 0.097 nan 8.360 nan 0.000 0.450 21 R N -0.435 119.971 120.500 -0.156 0.000 2.096 21 R HA -0.110 4.231 4.340 0.002 0.000 0.235 21 R C 2.390 178.578 176.300 -0.186 0.000 1.127 21 R CA 1.196 57.206 56.100 -0.149 0.000 0.968 21 R CB -0.546 29.664 30.300 -0.150 0.000 0.861 21 R HN 0.239 nan 8.270 nan 0.000 0.440 22 L N 1.521 122.568 121.223 -0.293 0.000 2.046 22 L HA -0.215 4.126 4.340 0.002 0.000 0.208 22 L C 2.392 179.131 176.870 -0.218 0.000 1.077 22 L CA 1.811 56.449 54.840 -0.336 0.000 0.747 22 L CB -0.684 40.989 42.059 -0.644 0.000 0.896 22 L HN 0.164 nan 8.230 nan 0.000 0.432 23 Q N -0.640 119.032 119.800 -0.214 0.000 2.084 23 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 23 Q C 2.000 177.997 176.000 -0.005 0.000 0.978 23 Q CA 1.977 57.773 55.803 -0.012 0.000 0.844 23 Q CB -0.093 28.673 28.738 0.048 0.000 0.898 23 Q HN 0.646 nan 8.270 nan 0.000 0.426 24 E N 0.088 120.262 120.200 -0.043 0.000 2.204 24 E HA -0.154 4.197 4.350 0.002 0.000 0.195 24 E C 1.718 178.302 176.600 -0.028 0.000 0.990 24 E CA 0.796 57.178 56.400 -0.030 0.000 0.821 24 E CB 0.008 29.683 29.700 -0.042 0.000 0.750 24 E HN 0.422 nan 8.360 nan 0.000 0.477 25 L N -0.539 120.658 121.223 -0.043 0.000 2.599 25 L HA 0.103 4.444 4.340 0.002 0.000 0.230 25 L C 1.383 178.249 176.870 -0.005 0.000 1.141 25 L CA 0.455 55.275 54.840 -0.033 0.000 0.877 25 L CB 0.053 42.078 42.059 -0.056 0.000 1.009 25 L HN 0.310 nan 8.230 nan 0.000 0.447 26 G N -0.456 108.353 108.800 0.015 0.000 2.163 26 G HA2 -0.196 3.765 3.960 0.002 0.000 0.213 26 G HA3 -0.196 3.765 3.960 0.002 0.000 0.213 26 G C 0.550 175.498 174.900 0.080 0.000 0.991 26 G CA -0.334 44.791 45.100 0.042 0.000 0.653 26 G HN 0.486 nan 8.290 nan 0.000 0.518 27 G N 0.102 108.960 108.800 0.096 0.000 2.544 27 G HA2 0.635 4.595 3.960 0.002 0.000 0.242 27 G HA3 0.635 4.595 3.960 0.002 0.000 0.242 27 G C 0.332 175.466 174.900 0.390 0.000 1.247 27 G CA 1.075 46.302 45.100 0.212 0.000 0.840 27 G HN 1.457 nan 8.290 nan 0.000 0.578 28 T N -0.830 113.962 114.554 0.396 0.000 2.900 28 T HA 0.510 4.861 4.350 0.002 0.000 0.295 28 T C -0.429 174.160 174.700 -0.184 0.000 1.044 28 T CA -0.893 61.308 62.100 0.169 0.000 0.995 28 T CB 1.791 70.683 68.868 0.040 0.000 1.072 28 T HN 0.501 nan 8.240 nan 0.000 0.473 29 L N 2.189 122.943 121.223 -0.782 0.000 2.455 29 L HA 0.333 4.674 4.340 0.002 0.000 0.272 29 L C 1.158 177.699 176.870 -0.548 0.000 1.174 29 L CA 0.559 54.688 54.840 -1.185 0.000 0.869 29 L CB 0.128 41.535 42.059 -1.087 0.000 1.130 29 L HN 0.875 nan 8.230 nan 0.000 0.474 30 E N 4.407 124.299 120.200 -0.514 0.000 2.079 30 E HA 0.080 4.431 4.350 0.002 0.000 0.191 30 E C -1.041 175.485 176.600 -0.123 0.000 0.961 30 E CA 0.933 57.181 56.400 -0.254 0.000 0.823 30 E CB 0.246 29.796 29.700 -0.251 0.000 0.789 30 E HN 0.712 nan 8.360 nan 0.000 0.459 31 Y N -2.018 118.151 120.300 -0.219 0.000 2.732 31 Y HA 0.493 5.044 4.550 0.001 0.000 0.342 31 Y C -1.448 174.378 175.900 -0.123 0.000 1.203 31 Y CA -1.487 56.523 58.100 -0.150 0.000 1.092 31 Y CB 0.759 39.163 38.460 -0.093 0.000 1.345 31 Y HN -0.340 nan 8.280 nan 0.000 0.458 32 R N 1.450 122.037 120.500 0.145 0.000 2.637 32 R HA 0.861 5.202 4.340 0.002 0.000 0.291 32 R C -1.684 174.757 176.300 0.235 0.000 0.963 32 R CA -1.359 54.825 56.100 0.140 0.000 0.901 32 R CB 2.615 32.950 30.300 0.059 0.000 1.160 32 R HN 0.685 nan 8.270 nan 0.000 0.457 33 V N 1.293 121.363 119.914 0.260 0.000 3.048 33 V HA 0.426 4.547 4.120 0.002 0.000 0.303 33 V C -1.355 174.895 176.094 0.259 0.000 1.214 33 V CA -0.365 62.080 62.300 0.243 0.000 0.984 33 V CB 2.879 34.848 31.823 0.243 0.000 1.054 33 V HN 0.800 nan 8.190 nan 0.000 0.430 34 T N 7.038 121.700 114.554 0.179 0.000 2.779 34 T HA 0.805 5.156 4.350 0.002 0.000 0.280 34 T C -0.976 173.812 174.700 0.146 0.000 0.987 34 T CA -0.089 62.065 62.100 0.090 0.000 0.966 34 T CB 0.734 69.617 68.868 0.025 0.000 0.933 34 T HN 0.829 nan 8.240 nan 0.000 0.442 35 F N 0.285 120.227 119.950 -0.013 0.000 2.641 35 F HA 0.701 5.229 4.527 0.002 0.000 0.308 35 F C -0.761 174.992 175.800 -0.078 0.000 1.105 35 F CA -1.578 56.392 58.000 -0.050 0.000 0.964 35 F CB 1.435 40.400 39.000 -0.059 0.000 1.294 35 F HN 0.404 nan 8.300 nan 0.000 0.442 36 R N 1.838 122.339 120.500 0.002 0.000 2.357 36 R HA 0.392 4.733 4.340 0.002 0.000 0.296 36 R C -1.498 174.750 176.300 -0.086 0.000 1.052 36 R CA -0.384 55.641 56.100 -0.125 0.000 0.988 36 R CB 0.738 30.978 30.300 -0.100 0.000 1.025 36 R HN 0.767 nan 8.270 nan 0.000 0.469 37 D N 2.152 122.359 120.400 -0.322 0.000 2.278 37 D HA 0.276 4.917 4.640 0.002 0.000 0.245 37 D C -1.021 174.984 176.300 -0.492 0.000 1.052 37 D CA -0.107 53.652 54.000 -0.400 0.000 0.834 37 D CB 2.302 42.811 40.800 -0.486 0.000 1.194 37 D HN 0.449 nan 8.370 nan 0.000 0.481 38 T N 2.230 116.515 114.554 -0.448 0.000 2.809 38 T HA 0.337 4.688 4.350 0.002 0.000 0.284 38 T C -0.568 173.886 174.700 -0.411 0.000 0.992 38 T CA -0.470 61.413 62.100 -0.362 0.000 0.957 38 T CB 0.429 69.157 68.868 -0.234 0.000 0.942 38 T HN 0.099 nan 8.240 nan 0.000 0.439 39 Y N 1.906 122.083 120.300 -0.206 0.000 2.323 39 Y HA 0.535 5.086 4.550 0.001 0.000 0.331 39 Y C -0.300 175.502 175.900 -0.163 0.000 1.092 39 Y CA -0.695 57.388 58.100 -0.028 0.000 1.150 39 Y CB 1.021 39.505 38.460 0.040 0.000 1.200 39 Y HN 0.587 nan 8.280 nan 0.000 0.472 40 Y N 1.519 121.990 120.300 0.285 0.000 2.409 40 Y HA 0.479 5.030 4.550 0.001 0.000 0.343 40 Y C -0.224 175.789 175.900 0.189 0.000 0.973 40 Y CA -0.783 57.454 58.100 0.227 0.000 1.064 40 Y CB 1.957 40.577 38.460 0.266 0.000 1.207 40 Y HN 0.595 nan 8.280 nan 0.000 0.452 41 D N -0.491 120.064 120.400 0.259 0.000 2.713 41 D HA 0.167 4.808 4.640 0.002 0.000 0.306 41 D C -0.899 175.469 176.300 0.113 0.000 1.299 41 D CA -0.351 53.742 54.000 0.154 0.000 0.823 41 D CB 1.831 42.695 40.800 0.105 0.000 1.353 41 D HN 0.517 nan 8.370 nan 0.000 0.447 42 T N -1.546 113.046 114.554 0.063 0.000 2.788 42 T HA 0.385 4.736 4.350 0.002 0.000 0.287 42 T C -1.771 172.956 174.700 0.045 0.000 1.007 42 T CA -0.822 61.307 62.100 0.047 0.000 1.005 42 T CB 1.026 69.905 68.868 0.019 0.000 1.012 42 T HN 0.113 nan 8.240 nan 0.000 0.530 43 P HA 0.009 nan 4.420 nan 0.000 0.222 43 P C 0.708 178.025 177.300 0.028 0.000 1.147 43 P CA 0.857 63.980 63.100 0.037 0.000 0.790 43 P CB -0.038 31.681 31.700 0.032 0.000 0.780 44 E N -0.774 119.436 120.200 0.017 0.000 2.489 44 E HA 0.155 4.506 4.350 0.002 0.000 0.193 44 E C 0.444 177.043 176.600 -0.001 0.000 1.057 44 E CA -0.105 56.298 56.400 0.006 0.000 0.866 44 E CB -0.633 29.066 29.700 -0.003 0.000 0.916 44 E HN 0.065 nan 8.360 nan 0.000 0.500 45 L N 0.541 121.768 121.223 0.005 0.000 3.597 45 L HA -0.320 4.021 4.340 0.002 0.000 0.440 45 L C 0.920 177.758 176.870 -0.053 0.000 1.277 45 L CA 0.039 54.871 54.840 -0.014 0.000 0.852 45 L CB -2.255 39.798 42.059 -0.010 0.000 1.708 45 L HN 0.128 nan 8.230 nan 0.000 0.885 46 S N -0.648 115.025 115.700 -0.043 0.000 2.370 46 S HA -0.021 4.450 4.470 0.002 0.000 0.226 46 S C 1.199 175.738 174.600 -0.102 0.000 1.033 46 S CA 0.967 59.129 58.200 -0.062 0.000 1.011 46 S CB 0.004 63.174 63.200 -0.050 0.000 0.852 46 S HN 0.398 nan 8.310 nan 0.000 0.457 50 A N 1.254 124.030 122.820 -0.074 0.000 2.370 50 A HA 0.174 4.495 4.320 0.002 0.000 0.238 50 A C 0.268 177.944 177.584 0.153 0.000 1.289 50 A CA 0.847 52.905 52.037 0.035 0.000 0.885 50 A CB -0.078 18.918 19.000 -0.007 0.000 0.961 50 A HN 0.345 nan 8.150 nan 0.000 0.499 51 D N -0.805 119.581 120.400 -0.023 0.000 2.811 51 D HA -0.180 4.461 4.640 0.002 0.000 0.231 51 D C -0.328 175.983 176.300 0.018 0.000 1.157 51 D CA 1.153 55.193 54.000 0.065 0.000 0.716 51 D CB -1.903 39.048 40.800 0.251 0.000 1.077 51 D HN 0.707 nan 8.370 nan 0.000 0.428 52 H N -1.257 117.568 119.070 -0.409 0.000 2.573 52 H HA 0.709 5.266 4.556 0.001 0.000 0.351 52 H C -0.523 174.448 175.328 -0.594 0.000 1.163 52 H CA -0.288 55.625 56.048 -0.225 0.000 1.205 52 H CB 0.843 30.568 29.762 -0.063 0.000 1.605 52 H HN 0.066 nan 8.280 nan 0.000 0.525 53 W N 2.973 124.398 121.300 0.208 0.000 2.884 53 W HA 0.378 5.039 4.660 0.001 0.000 0.336 53 W C -1.438 175.228 176.519 0.245 0.000 1.038 53 W CA -0.607 56.861 57.345 0.205 0.000 1.247 53 W CB 1.107 30.631 29.460 0.107 0.000 1.351 53 W HN 0.288 nan 8.180 nan 0.000 0.446 54 L N 6.025 127.524 121.223 0.460 0.000 2.305 54 L HA 0.748 5.089 4.340 0.002 0.000 0.284 54 L C -0.086 177.018 176.870 0.391 0.000 1.013 54 L CA -0.858 54.217 54.840 0.390 0.000 0.819 54 L CB 0.509 42.767 42.059 0.331 0.000 1.227 54 L HN 0.555 nan 8.230 nan 0.000 0.417 55 R N 3.602 124.241 120.500 0.230 0.000 2.774 55 R HA 0.633 4.974 4.340 0.002 0.000 0.272 55 R C -1.212 175.006 176.300 -0.137 0.000 1.000 55 R CA -1.055 54.986 56.100 -0.100 0.000 0.906 55 R CB 1.479 31.358 30.300 -0.702 0.000 1.227 55 R HN 0.601 nan 8.270 nan 0.000 0.468 56 R N 1.791 122.022 120.500 -0.448 0.000 2.265 56 R HA 0.288 4.629 4.340 0.002 0.000 0.328 56 R C -0.877 175.146 176.300 -0.462 0.000 0.969 56 R CA -0.703 54.919 56.100 -0.797 0.000 0.832 56 R CB 1.263 30.768 30.300 -1.326 0.000 1.139 56 R HN 0.695 nan 8.270 nan 0.000 0.457 57 R N 3.243 123.532 120.500 -0.353 0.000 2.255 57 R HA 0.114 4.455 4.340 0.002 0.000 0.326 57 R C -0.655 175.529 176.300 -0.194 0.000 0.986 57 R CA -0.471 55.494 56.100 -0.225 0.000 0.847 57 R CB 1.148 31.318 30.300 -0.216 0.000 1.111 57 R HN 0.631 nan 8.270 nan 0.000 0.452 58 E N 3.489 123.634 120.200 -0.092 0.000 2.465 58 E HA -0.123 4.228 4.350 0.002 0.000 0.260 58 E C -0.534 176.005 176.600 -0.103 0.000 0.980 58 E CA 0.519 56.876 56.400 -0.072 0.000 0.927 58 E CB 0.385 30.094 29.700 0.015 0.000 0.934 58 E HN 0.757 nan 8.360 nan 0.000 0.459 59 D N 2.200 122.529 120.400 -0.117 0.000 2.911 59 D HA -0.175 4.466 4.640 0.002 0.000 0.199 59 D C 0.351 176.548 176.300 -0.173 0.000 1.041 59 D CA 1.425 55.341 54.000 -0.140 0.000 1.013 59 D CB -1.244 39.465 40.800 -0.151 0.000 1.093 59 D HN 0.349 nan 8.370 nan 0.000 0.431 60 S N -1.379 114.213 115.700 -0.181 0.000 3.148 60 S HA 0.577 5.048 4.470 0.002 0.000 0.246 60 S C 0.977 175.505 174.600 -0.120 0.000 1.041 60 S CA 0.866 58.969 58.200 -0.162 0.000 0.813 60 S CB 1.865 64.947 63.200 -0.197 0.000 0.813 60 S HN 0.824 nan 8.310 nan 0.000 0.546 61 G N 0.396 109.101 108.800 -0.158 0.000 2.352 61 G HA2 -0.071 3.890 3.960 0.002 0.000 0.324 61 G HA3 -0.071 3.890 3.960 0.002 0.000 0.324 61 G C -1.735 173.062 174.900 -0.172 0.000 1.249 61 G CA -0.821 44.188 45.100 -0.151 0.000 1.053 61 G HN 0.274 nan 8.290 nan 0.000 0.492 62 W N 1.525 122.791 121.300 -0.058 0.000 2.218 62 W HA 0.593 5.254 4.660 0.002 0.000 0.326 62 W C 0.715 177.212 176.519 -0.036 0.000 1.276 62 W CA 0.245 57.558 57.345 -0.054 0.000 1.210 62 W CB 0.830 30.254 29.460 -0.060 0.000 1.143 62 W HN 0.552 nan 8.180 nan 0.000 0.563 63 E N 2.433 122.780 120.200 0.246 0.000 2.308 63 E HA 0.442 4.793 4.350 0.002 0.000 0.275 63 E C -1.809 174.911 176.600 0.200 0.000 0.890 63 E CA -1.296 55.199 56.400 0.159 0.000 0.754 63 E CB 2.363 32.104 29.700 0.068 0.000 1.207 63 E HN 0.176 nan 8.360 nan 0.000 0.426 64 L N 2.564 123.895 121.223 0.179 0.000 2.372 64 L HA 0.371 4.712 4.340 0.002 0.000 0.273 64 L C -1.249 175.739 176.870 0.197 0.000 0.989 64 L CA -0.413 54.551 54.840 0.208 0.000 0.841 64 L CB 1.052 43.220 42.059 0.182 0.000 1.225 64 L HN 0.339 nan 8.230 nan 0.000 0.414 65 K N 4.770 125.305 120.400 0.226 0.000 2.276 65 K HA 0.457 4.778 4.320 0.002 0.000 0.285 65 K C -1.015 175.741 176.600 0.260 0.000 1.062 65 K CA -0.436 55.974 56.287 0.204 0.000 0.918 65 K CB 0.761 33.261 32.500 0.001 0.000 1.055 65 K HN 0.593 nan 8.250 nan 0.000 0.477 66 C N 4.863 124.284 119.300 0.203 0.000 2.355 66 C HA 0.423 4.884 4.460 0.002 0.000 0.332 66 C C -2.121 172.906 174.990 0.061 0.000 1.255 66 C CA -1.940 57.032 59.018 -0.077 0.000 1.792 66 C CB 0.894 28.631 27.740 -0.005 0.000 2.300 66 C HN 0.631 nan 8.230 nan 0.000 0.515 67 P HA 0.239 nan 4.420 nan 0.000 0.276 67 P C 0.077 177.277 177.300 -0.168 0.000 1.230 67 P CA 0.713 63.705 63.100 -0.181 0.000 0.776 67 P CB 0.769 32.401 31.700 -0.113 0.000 0.888 68 G N 1.626 110.280 108.800 -0.244 0.000 2.543 68 G HA2 0.380 4.341 3.960 0.002 0.000 0.290 68 G HA3 0.380 4.341 3.960 0.002 0.000 0.290 68 G C 1.176 176.007 174.900 -0.116 0.000 1.310 68 G CA -0.072 44.946 45.100 -0.136 0.000 1.025 68 G HN 0.426 nan 8.290 nan 0.000 0.502 69 A N -0.551 122.229 122.820 -0.068 0.000 1.940 69 A HA 0.129 4.450 4.320 0.002 0.000 0.219 69 A C 2.625 180.178 177.584 -0.052 0.000 1.176 69 A CA 2.508 54.518 52.037 -0.044 0.000 0.631 69 A CB -0.831 18.156 19.000 -0.023 0.000 0.814 69 A HN 1.332 nan 8.150 nan 0.000 0.446 70 A N -0.502 122.278 122.820 -0.067 0.000 2.172 70 A HA 0.203 4.524 4.320 0.002 0.000 0.216 70 A C 2.215 179.758 177.584 -0.069 0.000 1.154 70 A CA 1.445 53.449 52.037 -0.055 0.000 0.701 70 A CB -1.211 17.761 19.000 -0.047 0.000 0.789 70 A HN 0.776 nan 8.150 nan 0.000 0.465 71 G N 0.187 108.917 108.800 -0.117 0.000 2.499 71 G HA2 -0.201 3.760 3.960 0.002 0.000 0.221 71 G HA3 -0.201 3.760 3.960 0.002 0.000 0.221 71 G C 1.502 176.384 174.900 -0.031 0.000 1.109 71 G CA 1.590 46.630 45.100 -0.101 0.000 0.749 71 G HN 1.050 nan 8.290 nan 0.000 0.568 72 V N -1.568 118.333 119.914 -0.022 0.000 2.759 72 V HA 0.027 4.148 4.120 0.002 0.000 0.256 72 V C 2.524 178.623 176.094 0.008 0.000 1.080 72 V CA 1.316 63.616 62.300 -0.001 0.000 1.101 72 V CB -0.330 31.493 31.823 -0.001 0.000 0.698 72 V HN 0.174 nan 8.190 nan 0.000 0.477 73 L N 1.340 122.566 121.223 0.006 0.000 2.095 73 L HA 0.568 4.909 4.340 0.002 0.000 0.204 73 L C 1.313 178.203 176.870 0.033 0.000 1.080 73 L CA 1.877 56.728 54.840 0.018 0.000 0.759 73 L CB -0.839 41.231 42.059 0.017 0.000 0.914 73 L HN 0.696 nan 8.230 nan 0.000 0.439 74 G N -2.383 106.437 108.800 0.033 0.000 2.377 74 G HA2 0.364 4.325 3.960 0.002 0.000 0.297 74 G HA3 0.364 4.325 3.960 0.002 0.000 0.297 74 G C -3.101 171.832 174.900 0.055 0.000 1.547 74 G CA -0.731 44.406 45.100 0.062 0.000 0.833 74 G HN -0.259 nan 8.290 nan 0.000 0.583 75 P HA 0.252 nan 4.420 nan 0.000 0.275 75 P C -0.263 177.086 177.300 0.081 0.000 1.266 75 P CA 0.266 63.388 63.100 0.036 0.000 0.793 75 P CB 0.390 32.112 31.700 0.037 0.000 1.074 76 H N -2.074 117.180 119.070 0.307 0.000 2.936 76 H HA -0.100 4.457 4.556 0.002 0.000 0.276 76 H C 0.774 176.215 175.328 0.189 0.000 1.216 76 H CA 1.422 57.622 56.048 0.253 0.000 1.132 76 H CB -2.588 27.229 29.762 0.091 0.000 1.303 76 H HN 0.672 nan 8.280 nan 0.000 0.370 77 T N -3.297 111.347 114.554 0.151 0.000 2.993 77 T HA 0.253 4.604 4.350 0.002 0.000 0.260 77 T C 0.380 175.074 174.700 -0.011 0.000 0.939 77 T CA 0.428 62.579 62.100 0.085 0.000 0.886 77 T CB 1.792 70.696 68.868 0.061 0.000 1.209 77 T HN 0.348 nan 8.240 nan 0.000 0.518 78 E N -0.284 119.762 120.200 -0.258 0.000 2.307 78 E HA 0.521 4.872 4.350 0.002 0.000 0.280 78 E C -2.107 174.082 176.600 -0.684 0.000 0.900 78 E CA -0.742 55.485 56.400 -0.288 0.000 0.790 78 E CB 1.695 31.281 29.700 -0.189 0.000 1.261 78 E HN 0.366 nan 8.360 nan 0.000 0.405 79 Y N 1.446 121.755 120.300 0.014 0.000 2.597 79 Y HA 0.407 4.958 4.550 0.002 0.000 0.340 79 Y C -0.658 175.251 175.900 0.015 0.000 1.097 79 Y CA -1.018 57.091 58.100 0.016 0.000 1.037 79 Y CB 2.094 40.574 38.460 0.033 0.000 1.305 79 Y HN 0.270 nan 8.280 nan 0.000 0.463 80 K N 1.408 121.912 120.400 0.173 0.000 2.265 80 K HA 0.314 4.635 4.320 0.002 0.000 0.267 80 K C -0.977 175.706 176.600 0.138 0.000 0.994 80 K CA -0.702 55.654 56.287 0.116 0.000 0.860 80 K CB 1.725 34.266 32.500 0.070 0.000 1.099 80 K HN 0.526 nan 8.250 nan 0.000 0.448 81 E N 4.668 124.936 120.200 0.112 0.000 2.109 81 E HA 0.179 4.530 4.350 0.002 0.000 0.278 81 E C -0.931 175.720 176.600 0.085 0.000 0.954 81 E CA -0.525 55.938 56.400 0.105 0.000 0.779 81 E CB 0.626 30.377 29.700 0.085 0.000 1.093 81 E HN 0.426 nan 8.360 nan 0.000 0.401 82 L N 4.268 125.549 121.223 0.097 0.000 2.276 82 L HA 0.273 4.614 4.340 0.002 0.000 0.286 82 L C 1.192 178.112 176.870 0.083 0.000 1.061 82 L CA -0.169 54.720 54.840 0.082 0.000 0.807 82 L CB 1.248 43.359 42.059 0.086 0.000 1.177 82 L HN 0.705 nan 8.230 nan 0.000 0.429 83 T N -1.873 112.720 114.554 0.066 0.000 2.975 83 T HA 0.268 4.619 4.350 0.002 0.000 0.261 83 T C 0.549 175.286 174.700 0.063 0.000 0.984 83 T CA 0.037 62.178 62.100 0.068 0.000 0.911 83 T CB 0.544 69.439 68.868 0.045 0.000 1.127 83 T HN 0.496 nan 8.240 nan 0.000 0.514 84 A N 1.752 124.600 122.820 0.046 0.000 2.347 84 A HA 0.450 4.771 4.320 0.002 0.000 0.287 84 A C 1.157 178.754 177.584 0.021 0.000 1.199 84 A CA -0.494 51.562 52.037 0.032 0.000 0.851 84 A CB 0.212 19.226 19.000 0.023 0.000 1.118 84 A HN 0.438 nan 8.150 nan 0.000 0.525 85 E N 2.645 122.854 120.200 0.015 0.000 2.085 85 E HA -0.180 4.171 4.350 0.002 0.000 0.194 85 E C -0.765 175.798 176.600 -0.061 0.000 0.994 85 E CA 1.628 58.009 56.400 -0.033 0.000 0.801 85 E CB -0.847 28.827 29.700 -0.043 0.000 0.743 85 E HN 0.580 nan 8.360 nan 0.000 0.453 86 P HA -0.194 nan 4.420 nan 0.000 0.216 86 P C 1.644 178.924 177.300 -0.033 0.000 1.153 86 P CA 2.215 65.291 63.100 -0.039 0.000 0.858 86 P CB -0.189 31.498 31.700 -0.022 0.000 0.789 87 T N -3.673 110.873 114.554 -0.015 0.000 2.985 87 T HA -0.008 4.343 4.350 0.002 0.000 0.266 87 T C 1.826 176.525 174.700 -0.002 0.000 1.076 87 T CA 0.661 62.760 62.100 -0.002 0.000 1.135 87 T CB -1.210 67.668 68.868 0.016 0.000 0.890 87 T HN 0.002 nan 8.240 nan 0.000 0.480 88 I N 1.061 121.623 120.570 -0.013 0.000 2.226 88 I HA -0.125 4.046 4.170 0.002 0.000 0.245 88 I C 2.678 178.757 176.117 -0.064 0.000 1.100 88 I CA 0.844 62.132 61.300 -0.020 0.000 1.374 88 I CB -0.432 37.547 38.000 -0.035 0.000 1.057 88 I HN 0.126 nan 8.210 nan 0.000 0.413 89 V N 1.110 120.963 119.914 -0.102 0.000 2.287 89 V HA -0.321 3.800 4.120 0.002 0.000 0.248 89 V C 2.729 178.779 176.094 -0.073 0.000 1.053 89 V CA 2.136 64.365 62.300 -0.117 0.000 1.027 89 V CB -0.999 30.749 31.823 -0.126 0.000 0.646 89 V HN 0.508 nan 8.190 nan 0.000 0.447 90 A N -0.825 121.967 122.820 -0.047 0.000 1.933 90 A HA -0.286 4.035 4.320 0.002 0.000 0.218 90 A C 2.153 179.725 177.584 -0.021 0.000 1.175 90 A CA 2.125 54.143 52.037 -0.031 0.000 0.628 90 A CB -0.515 18.475 19.000 -0.017 0.000 0.814 90 A HN 0.531 nan 8.150 nan 0.000 0.444 91 Q N -0.161 119.635 119.800 -0.005 0.000 2.119 91 Q HA 0.003 4.344 4.340 0.002 0.000 0.201 91 Q C 1.860 177.850 176.000 -0.016 0.000 0.972 91 Q CA 1.316 57.129 55.803 0.016 0.000 0.847 91 Q CB -0.483 28.294 28.738 0.065 0.000 0.903 91 Q HN 0.672 nan 8.270 nan 0.000 0.433 92 L N -0.906 120.298 121.223 -0.032 0.000 2.042 92 L HA -0.278 4.063 4.340 0.002 0.000 0.210 92 L C 2.433 179.260 176.870 -0.071 0.000 1.076 92 L CA 1.221 56.025 54.840 -0.061 0.000 0.749 92 L CB -0.564 41.448 42.059 -0.077 0.000 0.893 92 L HN 0.348 nan 8.230 nan 0.000 0.432 93 C N -0.603 118.661 119.300 -0.061 0.000 2.440 93 C HA -0.149 4.312 4.460 0.002 0.000 0.278 93 C C 2.878 177.836 174.990 -0.053 0.000 1.295 93 C CA 0.661 59.646 59.018 -0.056 0.000 1.738 93 C CB -0.655 27.057 27.740 -0.048 0.000 1.987 93 C HN 0.451 nan 8.230 nan 0.000 0.492 94 K N 0.978 121.350 120.400 -0.048 0.000 2.001 94 K HA -0.124 4.196 4.320 0.002 0.000 0.208 94 K C 1.864 178.419 176.600 -0.074 0.000 1.048 94 K CA 1.567 57.828 56.287 -0.044 0.000 0.932 94 K CB -0.154 32.333 32.500 -0.022 0.000 0.715 94 K HN 0.311 nan 8.250 nan 0.000 0.437 95 V N 1.767 121.607 119.914 -0.122 0.000 2.427 95 V HA -0.206 3.915 4.120 0.002 0.000 0.248 95 V C 2.135 178.135 176.094 -0.157 0.000 1.051 95 V CA 1.430 63.603 62.300 -0.211 0.000 1.048 95 V CB -0.311 31.240 31.823 -0.453 0.000 0.666 95 V HN 0.328 nan 8.190 nan 0.000 0.456 96 L N -0.577 120.575 121.223 -0.118 0.000 2.599 96 L HA 0.150 4.490 4.340 0.002 0.000 0.230 96 L C 0.922 177.755 176.870 -0.062 0.000 1.141 96 L CA 0.192 54.981 54.840 -0.085 0.000 0.877 96 L CB -0.407 41.610 42.059 -0.070 0.000 1.009 96 L HN 0.325 nan 8.230 nan 0.000 0.447 97 R N -0.117 120.347 120.500 -0.059 0.000 3.264 97 R HA -0.174 4.167 4.340 0.002 0.000 0.251 97 R C 0.039 176.318 176.300 -0.036 0.000 0.971 97 R CA 0.336 56.410 56.100 -0.043 0.000 0.658 97 R CB -1.854 28.423 30.300 -0.037 0.000 1.095 97 R HN 0.391 nan 8.270 nan 0.000 0.443 98 A N 0.193 122.990 122.820 -0.038 0.000 2.284 98 A HA 0.524 4.845 4.320 0.002 0.000 0.317 98 A C 0.033 177.599 177.584 -0.030 0.000 1.120 98 A CA -0.791 51.226 52.037 -0.034 0.000 0.900 98 A CB 0.624 19.600 19.000 -0.039 0.000 1.319 98 A HN 0.219 nan 8.150 nan 0.000 0.494 99 D N 0.160 120.543 120.400 -0.028 0.000 2.390 99 D HA 0.269 4.910 4.640 0.002 0.000 0.236 99 D C 0.765 177.048 176.300 -0.029 0.000 1.189 99 D CA 0.999 54.984 54.000 -0.025 0.000 0.887 99 D CB 0.398 41.184 40.800 -0.024 0.000 1.198 99 D HN 0.630 nan 8.370 nan 0.000 0.444 100 G N 1.603 110.388 108.800 -0.025 0.000 2.916 100 G HA2 0.304 4.265 3.960 0.002 0.000 0.280 100 G HA3 0.304 4.265 3.960 0.002 0.000 0.280 100 G C 0.461 175.343 174.900 -0.029 0.000 0.758 100 G CA -0.369 44.716 45.100 -0.026 0.000 1.993 100 G HN 0.279 nan 8.290 nan 0.000 0.564 101 L N 1.194 122.395 121.223 -0.037 0.000 2.439 101 L HA 0.471 4.812 4.340 0.002 0.000 0.269 101 L C 1.092 177.936 176.870 -0.043 0.000 1.179 101 L CA -0.421 54.394 54.840 -0.041 0.000 0.828 101 L CB 1.063 43.092 42.059 -0.051 0.000 1.106 101 L HN 0.364 nan 8.230 nan 0.000 0.467 102 G N 1.222 109.997 108.800 -0.041 0.000 2.415 102 G HA2 0.725 4.686 3.960 0.002 0.000 0.327 102 G HA3 0.725 4.686 3.960 0.002 0.000 0.327 102 G C -1.171 173.698 174.900 -0.051 0.000 1.182 102 G CA -0.241 44.834 45.100 -0.042 0.000 0.924 102 G HN 0.825 nan 8.290 nan 0.000 0.470 103 A N 0.790 123.573 122.820 -0.061 0.000 2.594 103 A HA 0.715 5.036 4.320 0.002 0.000 0.296 103 A C 0.582 178.124 177.584 -0.069 0.000 1.061 103 A CA 0.098 52.094 52.037 -0.069 0.000 0.689 103 A CB 1.260 20.203 19.000 -0.095 0.000 1.280 103 A HN 1.482 nan 8.150 nan 0.000 0.406 104 G N -0.062 108.704 108.800 -0.057 0.000 3.042 104 G HA2 0.358 4.319 3.960 0.002 0.000 0.212 104 G HA3 0.358 4.319 3.960 0.002 0.000 0.212 104 G C -0.320 174.544 174.900 -0.059 0.000 1.166 104 G CA 0.371 45.443 45.100 -0.047 0.000 0.767 104 G HN 0.622 nan 8.290 nan 0.000 0.546 105 D N -0.111 120.236 120.400 -0.089 0.000 2.757 105 D HA 0.254 4.895 4.640 0.002 0.000 0.249 105 D C 1.026 177.179 176.300 -0.245 0.000 1.168 105 D CA -0.525 53.406 54.000 -0.116 0.000 0.870 105 D CB 2.603 43.369 40.800 -0.056 0.000 1.411 105 D HN -0.167 nan 8.370 nan 0.000 0.525 106 V N 1.840 121.471 119.914 -0.472 0.000 2.407 106 V HA -0.239 3.882 4.120 0.002 0.000 0.248 106 V C 2.447 178.142 176.094 -0.665 0.000 1.055 106 V CA 2.271 64.098 62.300 -0.789 0.000 1.049 106 V CB -0.484 30.341 31.823 -1.662 0.000 0.662 106 V HN 0.730 nan 8.190 nan 0.000 0.455 107 A N 0.259 122.824 122.820 -0.426 0.000 1.986 107 A HA -0.179 4.142 4.320 0.002 0.000 0.220 107 A C 2.374 179.871 177.584 -0.146 0.000 1.171 107 A CA 2.017 53.952 52.037 -0.169 0.000 0.640 107 A CB -0.661 18.366 19.000 0.046 0.000 0.811 107 A HN 0.613 nan 8.150 nan 0.000 0.451 108 A N -0.434 122.298 122.820 -0.147 0.000 2.121 108 A HA 0.108 4.429 4.320 0.002 0.000 0.218 108 A C 1.901 179.417 177.584 -0.113 0.000 1.154 108 A CA 1.787 53.761 52.037 -0.104 0.000 0.679 108 A CB -0.649 18.299 19.000 -0.088 0.000 0.795 108 A HN 1.235 nan 8.150 nan 0.000 0.458 109 V N -4.059 115.756 119.914 -0.166 0.000 3.528 109 V HA 0.267 4.388 4.120 0.002 0.000 0.294 109 V C 1.681 177.694 176.094 -0.135 0.000 1.404 109 V CA 0.258 62.472 62.300 -0.142 0.000 1.065 109 V CB -0.620 31.110 31.823 -0.154 0.000 0.904 109 V HN 0.331 nan 8.190 nan 0.000 0.435 110 L N 1.680 122.809 121.223 -0.155 0.000 1.989 110 L HA 0.026 4.367 4.340 0.002 0.000 0.211 110 L C 2.800 179.649 176.870 -0.034 0.000 1.071 110 L CA 2.256 57.032 54.840 -0.106 0.000 0.749 110 L CB -1.125 40.870 42.059 -0.106 0.000 0.890 110 L HN 0.495 nan 8.230 nan 0.000 0.431 111 G N 0.211 108.996 108.800 -0.025 0.000 2.453 111 G HA2 -0.168 3.793 3.960 0.002 0.000 0.215 111 G HA3 -0.168 3.793 3.960 0.002 0.000 0.215 111 G C -0.527 174.365 174.900 -0.014 0.000 1.201 111 G CA 0.669 45.767 45.100 -0.004 0.000 0.784 111 G HN 0.312 nan 8.290 nan 0.000 0.545 112 P HA -0.066 nan 4.420 nan 0.000 0.217 112 P C 1.626 178.909 177.300 -0.028 0.000 1.151 112 P CA 0.889 63.971 63.100 -0.029 0.000 0.849 112 P CB -0.107 31.568 31.700 -0.040 0.000 0.787 113 L N -2.891 118.311 121.223 -0.036 0.000 2.592 113 L HA 0.279 4.620 4.340 0.002 0.000 0.227 113 L C 1.254 178.117 176.870 -0.012 0.000 1.127 113 L CA 0.417 55.238 54.840 -0.032 0.000 0.884 113 L CB -0.883 41.146 42.059 -0.051 0.000 1.065 113 L HN 0.097 nan 8.230 nan 0.000 0.457 114 G N 1.102 109.903 108.800 0.002 0.000 2.198 114 G HA2 -0.276 3.685 3.960 0.002 0.000 0.257 114 G HA3 -0.276 3.685 3.960 0.002 0.000 0.257 114 G C 0.012 174.939 174.900 0.045 0.000 1.042 114 G CA -0.083 45.029 45.100 0.021 0.000 0.791 114 G HN 0.248 nan 8.290 nan 0.000 0.502 115 L N 0.141 121.400 121.223 0.059 0.000 2.334 115 L HA 0.656 4.997 4.340 0.002 0.000 0.277 115 L C 0.729 177.718 176.870 0.199 0.000 1.075 115 L CA -0.679 54.235 54.840 0.124 0.000 0.804 115 L CB 1.402 43.528 42.059 0.112 0.000 1.174 115 L HN 0.568 nan 8.230 nan 0.000 0.438 116 Q N 1.306 121.251 119.800 0.241 0.000 2.495 116 Q HA 0.408 4.749 4.340 0.002 0.000 0.287 116 Q C -1.031 175.058 176.000 0.148 0.000 1.078 116 Q CA -0.996 54.950 55.803 0.238 0.000 0.793 116 Q CB 2.119 30.931 28.738 0.124 0.000 1.459 116 Q HN 0.525 nan 8.270 nan 0.000 0.422 117 E N 0.656 120.822 120.200 -0.057 0.000 2.417 117 E HA 0.071 4.422 4.350 0.002 0.000 0.261 117 E C 0.323 176.846 176.600 -0.127 0.000 1.000 117 E CA 0.128 56.289 56.400 -0.398 0.000 0.919 117 E CB 0.920 30.424 29.700 -0.326 0.000 0.955 117 E HN 0.570 nan 8.360 nan 0.000 0.455 118 V N 1.287 121.147 119.914 -0.090 0.000 3.612 118 V HA 0.610 4.731 4.120 0.002 0.000 0.268 118 V C 0.226 176.379 176.094 0.099 0.000 1.365 118 V CA 0.412 62.738 62.300 0.044 0.000 1.044 118 V CB 0.170 32.048 31.823 0.092 0.000 0.820 118 V HN 0.592 nan 8.190 nan 0.000 0.444 119 A N -0.480 122.362 122.820 0.035 0.000 2.577 119 A HA 0.810 5.131 4.320 0.002 0.000 0.297 119 A C -0.749 176.766 177.584 -0.115 0.000 1.060 119 A CA 0.264 52.275 52.037 -0.044 0.000 0.697 119 A CB 1.638 20.528 19.000 -0.183 0.000 1.281 119 A HN 0.666 nan 8.150 nan 0.000 0.402 120 S N 0.674 116.280 115.700 -0.157 0.000 2.566 120 S HA 0.873 5.344 4.470 0.002 0.000 0.273 120 S C -1.211 173.397 174.600 0.013 0.000 1.157 120 S CA -0.323 57.790 58.200 -0.144 0.000 0.938 120 S CB 0.585 63.722 63.200 -0.105 0.000 1.087 120 S HN 1.837 nan 8.310 nan 0.000 0.474 121 F N 1.405 121.312 119.950 -0.071 0.000 2.773 121 F HA 0.799 5.327 4.527 0.001 0.000 0.314 121 F C -1.702 174.081 175.800 -0.029 0.000 1.160 121 F CA -1.174 56.846 58.000 0.033 0.000 0.920 121 F CB 0.628 39.770 39.000 0.235 0.000 1.323 121 F HN 0.281 nan 8.300 nan 0.000 0.457 122 V N 0.944 120.967 119.914 0.182 0.000 2.532 122 V HA 0.690 4.810 4.120 0.002 0.000 0.295 122 V C -0.409 175.656 176.094 -0.048 0.000 1.041 122 V CA -0.364 61.906 62.300 -0.050 0.000 0.926 122 V CB 1.683 33.484 31.823 -0.038 0.000 0.992 122 V HN 0.907 nan 8.190 nan 0.000 0.457 123 T N 4.160 118.474 114.554 -0.400 0.000 2.848 123 T HA 0.374 4.725 4.350 0.002 0.000 0.285 123 T C -0.471 173.999 174.700 -0.384 0.000 0.995 123 T CA -0.639 61.211 62.100 -0.416 0.000 0.970 123 T CB 1.403 69.897 68.868 -0.623 0.000 0.976 123 T HN 0.649 nan 8.240 nan 0.000 0.441 124 K N 2.691 122.989 120.400 -0.171 0.000 2.227 124 K HA 0.482 4.803 4.320 0.002 0.000 0.280 124 K C -0.266 176.336 176.600 0.003 0.000 1.041 124 K CA -0.672 55.580 56.287 -0.059 0.000 0.905 124 K CB 0.831 33.309 32.500 -0.036 0.000 1.068 124 K HN 0.511 nan 8.250 nan 0.000 0.470 125 R N 2.116 122.689 120.500 0.122 0.000 2.599 125 R HA 0.273 4.614 4.340 0.002 0.000 0.295 125 R C -1.342 175.037 176.300 0.131 0.000 0.963 125 R CA -0.584 55.618 56.100 0.170 0.000 0.883 125 R CB 1.525 32.044 30.300 0.365 0.000 1.171 125 R HN 0.718 nan 8.270 nan 0.000 0.450 126 S N 2.527 118.289 115.700 0.103 0.000 2.456 126 S HA 0.699 5.170 4.470 0.002 0.000 0.316 126 S C -0.561 174.067 174.600 0.045 0.000 1.089 126 S CA -0.829 57.412 58.200 0.067 0.000 1.101 126 S CB 1.881 65.206 63.200 0.209 0.000 0.995 126 S HN 0.695 nan 8.310 nan 0.000 0.468 127 A N 3.552 126.188 122.820 -0.307 0.000 2.288 127 A HA 0.731 5.052 4.320 0.002 0.000 0.320 127 A C -1.158 176.198 177.584 -0.381 0.000 1.217 127 A CA -0.790 51.027 52.037 -0.367 0.000 0.840 127 A CB 0.245 18.706 19.000 -0.900 0.000 1.179 127 A HN 0.859 nan 8.150 nan 0.000 0.504 128 W N 1.114 122.309 121.300 -0.175 0.000 2.781 128 W HA 0.624 5.284 4.660 0.001 0.000 0.345 128 W C 0.183 176.664 176.519 -0.065 0.000 1.085 128 W CA -0.434 56.852 57.345 -0.099 0.000 1.198 128 W CB 1.985 31.416 29.460 -0.047 0.000 1.423 128 W HN 0.642 nan 8.180 nan 0.000 0.532 129 K N 2.068 122.584 120.400 0.194 0.000 2.221 129 K HA 0.708 5.029 4.320 0.002 0.000 0.258 129 K C -1.801 174.890 176.600 0.152 0.000 0.944 129 K CA -0.816 55.547 56.287 0.126 0.000 0.823 129 K CB 1.281 33.817 32.500 0.061 0.000 1.113 129 K HN 0.447 nan 8.250 nan 0.000 0.431 130 L N 5.098 126.384 121.223 0.104 0.000 2.446 130 L HA 0.347 4.688 4.340 0.002 0.000 0.268 130 L C -1.624 175.280 176.870 0.056 0.000 0.975 130 L CA -0.544 54.343 54.840 0.079 0.000 0.848 130 L CB 1.818 43.910 42.059 0.055 0.000 1.225 130 L HN 0.391 nan 8.230 nan 0.000 0.410 131 V N 7.035 126.979 119.914 0.050 0.000 2.353 131 V HA 0.396 4.517 4.120 0.002 0.000 0.264 131 V C -0.076 176.037 176.094 0.032 0.000 1.049 131 V CA -0.145 62.179 62.300 0.040 0.000 0.896 131 V CB 0.776 32.621 31.823 0.037 0.000 1.025 131 V HN 0.557 nan 8.190 nan 0.000 0.475 132 L N 6.333 127.574 121.223 0.029 0.000 2.442 132 L HA 0.472 4.813 4.340 0.002 0.000 0.261 132 L C -0.313 176.572 176.870 0.024 0.000 1.000 132 L CA -0.461 54.393 54.840 0.023 0.000 0.882 132 L CB 1.672 43.741 42.059 0.018 0.000 1.207 132 L HN 0.430 nan 8.230 nan 0.000 0.443 133 L N 3.329 124.566 121.223 0.023 0.000 2.540 133 L HA 0.090 4.431 4.340 0.002 0.000 0.276 133 L C 1.500 178.382 176.870 0.020 0.000 1.212 133 L CA 1.019 55.872 54.840 0.022 0.000 0.893 133 L CB 0.348 42.419 42.059 0.019 0.000 1.138 133 L HN 0.940 nan 8.230 nan 0.000 0.491 134 G N 2.250 111.063 108.800 0.022 0.000 2.166 134 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 134 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 134 G C 0.970 175.881 174.900 0.018 0.000 0.986 134 G CA 0.678 45.790 45.100 0.019 0.000 0.683 134 G HN 0.905 nan 8.290 nan 0.000 0.527 135 A N -0.883 121.949 122.820 0.020 0.000 1.903 135 A HA 0.425 4.746 4.320 0.002 0.000 0.213 135 A C 1.165 178.766 177.584 0.028 0.000 1.185 135 A CA 1.872 53.922 52.037 0.022 0.000 0.628 135 A CB 0.230 19.243 19.000 0.021 0.000 0.830 135 A HN 0.790 nan 8.150 nan 0.000 0.446 136 D N -1.488 118.931 120.400 0.031 0.000 2.312 136 D HA 0.141 4.782 4.640 0.002 0.000 0.229 136 D C 0.091 176.416 176.300 0.041 0.000 1.337 136 D CA -0.292 53.730 54.000 0.038 0.000 0.964 136 D CB 0.298 41.122 40.800 0.040 0.000 1.456 136 D HN 0.247 nan 8.370 nan 0.000 0.547 137 E N 1.369 121.593 120.200 0.039 0.000 2.204 137 E HA -0.166 4.185 4.350 0.002 0.000 0.194 137 E C 1.266 177.893 176.600 0.046 0.000 0.989 137 E CA 1.023 57.445 56.400 0.037 0.000 0.824 137 E CB 0.485 30.203 29.700 0.029 0.000 0.756 137 E HN 0.693 nan 8.360 nan 0.000 0.477 138 E N 0.360 120.599 120.200 0.065 0.000 2.340 138 E HA 0.003 4.354 4.350 0.002 0.000 0.194 138 E C 0.385 177.049 176.600 0.108 0.000 0.996 138 E CA 0.392 56.845 56.400 0.087 0.000 0.869 138 E CB 0.390 30.165 29.700 0.124 0.000 0.835 138 E HN -0.069 nan 8.360 nan 0.000 0.493 139 E N 0.999 121.253 120.200 0.090 0.000 3.132 139 E HA 0.156 4.507 4.350 0.002 0.000 0.241 139 E C -2.286 174.346 176.600 0.053 0.000 1.196 139 E CA -1.735 54.710 56.400 0.074 0.000 0.869 139 E CB 1.698 31.435 29.700 0.060 0.000 1.387 139 E HN 0.149 nan 8.360 nan 0.000 0.393 140 P HA -0.083 nan 4.420 nan 0.000 0.229 140 P C 0.116 177.440 177.300 0.041 0.000 1.160 140 P CA 0.718 63.842 63.100 0.041 0.000 0.777 140 P CB 0.316 32.037 31.700 0.036 0.000 0.814 141 Q N 0.486 120.312 119.800 0.043 0.000 2.513 141 Q HA 0.180 4.521 4.340 0.002 0.000 0.227 141 Q C -0.081 175.947 176.000 0.047 0.000 1.257 141 Q CA -0.131 55.698 55.803 0.045 0.000 0.915 141 Q CB -0.321 28.443 28.738 0.043 0.000 1.507 141 Q HN 0.275 nan 8.270 nan 0.000 0.543 142 L N 1.726 122.979 121.223 0.050 0.000 2.453 142 L HA 0.353 4.694 4.340 0.002 0.000 0.261 142 L C 0.381 177.290 176.870 0.066 0.000 1.179 142 L CA -0.431 54.442 54.840 0.055 0.000 0.813 142 L CB 0.361 42.452 42.059 0.052 0.000 1.110 142 L HN 0.434 nan 8.230 nan 0.000 0.466 143 R N 1.123 121.665 120.500 0.071 0.000 2.532 143 R HA 0.600 4.941 4.340 0.002 0.000 0.295 143 R C -1.604 174.760 176.300 0.107 0.000 0.968 143 R CA -0.457 55.691 56.100 0.081 0.000 0.916 143 R CB 1.613 31.951 30.300 0.064 0.000 1.124 143 R HN 0.335 nan 8.270 nan 0.000 0.463 144 V N 4.505 124.505 119.914 0.143 0.000 2.444 144 V HA 0.365 4.486 4.120 0.002 0.000 0.294 144 V C -0.905 175.290 176.094 0.169 0.000 1.022 144 V CA -0.829 61.572 62.300 0.168 0.000 0.850 144 V CB 1.760 33.676 31.823 0.155 0.000 0.992 144 V HN 0.803 nan 8.190 nan 0.000 0.426 145 D N 4.984 125.451 120.400 0.111 0.000 2.193 145 D HA 0.537 5.178 4.640 0.002 0.000 0.244 145 D C -0.527 175.785 176.300 0.020 0.000 1.064 145 D CA -0.135 53.911 54.000 0.077 0.000 0.845 145 D CB 2.475 43.307 40.800 0.053 0.000 1.148 145 D HN 0.324 nan 8.370 nan 0.000 0.464 146 L N 2.566 123.820 121.223 0.052 0.000 2.318 146 L HA 0.340 4.680 4.340 0.002 0.000 0.277 146 L C -0.512 176.343 176.870 -0.025 0.000 1.008 146 L CA -0.795 54.028 54.840 -0.029 0.000 0.846 146 L CB 1.220 43.298 42.059 0.033 0.000 1.220 146 L HN 0.054 nan 8.230 nan 0.000 0.423 147 D N 1.477 121.818 120.400 -0.098 0.000 2.256 147 D HA 0.504 5.145 4.640 0.002 0.000 0.246 147 D C -0.419 175.781 176.300 -0.166 0.000 1.042 147 D CA -0.156 53.797 54.000 -0.078 0.000 0.841 147 D CB 2.480 43.254 40.800 -0.043 0.000 1.223 147 D HN 0.263 nan 8.370 nan 0.000 0.470 148 T N 0.955 115.419 114.554 -0.149 0.000 2.815 148 T HA 0.680 5.031 4.350 0.002 0.000 0.289 148 T C -0.072 174.494 174.700 -0.222 0.000 1.000 148 T CA -0.642 61.334 62.100 -0.206 0.000 0.958 148 T CB 1.424 70.200 68.868 -0.153 0.000 0.944 148 T HN 0.388 nan 8.240 nan 0.000 0.442 149 A N 2.138 124.745 122.820 -0.355 0.000 2.287 149 A HA 0.497 4.818 4.320 0.002 0.000 0.273 149 A C 1.208 178.531 177.584 -0.436 0.000 1.091 149 A CA -0.617 51.135 52.037 -0.475 0.000 0.817 149 A CB 0.241 18.569 19.000 -1.120 0.000 1.069 149 A HN 0.875 nan 8.150 nan 0.000 0.492 150 D N -0.783 119.479 120.400 -0.230 0.000 2.363 150 D HA -0.090 4.551 4.640 0.002 0.000 0.226 150 D C 0.429 176.755 176.300 0.044 0.000 1.020 150 D CA 0.804 54.779 54.000 -0.043 0.000 0.892 150 D CB -0.546 40.306 40.800 0.086 0.000 0.900 150 D HN 0.496 nan 8.370 nan 0.000 0.531 151 F N -2.600 117.397 119.950 0.079 0.000 2.639 151 F HA 0.665 5.193 4.527 0.001 0.000 0.300 151 F C 1.546 177.378 175.800 0.053 0.000 1.109 151 F CA -0.414 57.643 58.000 0.095 0.000 1.335 151 F CB 0.486 39.592 39.000 0.177 0.000 1.014 151 F HN 0.028 nan 8.300 nan 0.000 0.537 152 G N 0.173 108.904 108.800 -0.115 0.000 2.254 152 G HA2 -0.329 3.632 3.960 0.002 0.000 0.225 152 G HA3 -0.329 3.632 3.960 0.002 0.000 0.225 152 G C -0.161 174.689 174.900 -0.082 0.000 1.003 152 G CA -0.011 45.058 45.100 -0.052 0.000 0.622 152 G HN 0.530 nan 8.290 nan 0.000 0.507 153 Y N 2.274 122.384 120.300 -0.317 0.000 2.316 153 Y HA 0.656 5.207 4.550 0.001 0.000 0.331 153 Y C 0.187 175.938 175.900 -0.248 0.000 1.083 153 Y CA -0.596 57.371 58.100 -0.222 0.000 1.206 153 Y CB 1.140 39.523 38.460 -0.128 0.000 1.195 153 Y HN 0.701 nan 8.280 nan 0.000 0.497 154 A N 6.245 128.549 122.820 -0.860 0.000 2.342 154 A HA 0.757 5.078 4.320 0.002 0.000 0.323 154 A C -1.693 175.333 177.584 -0.931 0.000 1.125 154 A CA -0.675 50.940 52.037 -0.704 0.000 0.785 154 A CB 1.416 20.189 19.000 -0.377 0.000 1.221 154 A HN 0.798 nan 8.150 nan 0.000 0.463 155 V N 1.572 121.084 119.914 -0.669 0.000 2.971 155 V HA 0.858 4.979 4.120 0.002 0.000 0.309 155 V C 0.261 176.057 176.094 -0.495 0.000 1.130 155 V CA 0.321 62.299 62.300 -0.537 0.000 0.964 155 V CB 2.284 33.897 31.823 -0.350 0.000 1.029 155 V HN 1.447 nan 8.190 nan 0.000 0.427 156 G N 2.836 111.158 108.800 -0.797 0.000 2.454 156 G HA2 0.716 4.677 3.960 0.002 0.000 0.329 156 G HA3 0.716 4.677 3.960 0.002 0.000 0.329 156 G C -1.291 173.053 174.900 -0.926 0.000 1.177 156 G CA -0.409 44.009 45.100 -1.137 0.000 0.951 156 G HN 0.848 nan 8.290 nan 0.000 0.485 157 E N 0.245 120.195 120.200 -0.416 0.000 2.290 157 E HA 0.443 4.794 4.350 0.002 0.000 0.274 157 E C -1.367 175.354 176.600 0.200 0.000 0.889 157 E CA -0.604 55.773 56.400 -0.038 0.000 0.760 157 E CB 2.493 32.189 29.700 -0.007 0.000 1.206 157 E HN 0.253 nan 8.360 nan 0.000 0.419 158 V N 3.837 123.925 119.914 0.289 0.000 2.439 158 V HA 0.334 4.455 4.120 0.002 0.000 0.282 158 V C -0.057 176.113 176.094 0.126 0.000 1.039 158 V CA -0.380 62.036 62.300 0.194 0.000 0.913 158 V CB 1.350 33.252 31.823 0.132 0.000 0.983 158 V HN 0.671 nan 8.190 nan 0.000 0.460 159 E N 3.463 123.723 120.200 0.101 0.000 2.199 159 E HA 0.719 5.070 4.350 0.002 0.000 0.265 159 E C -0.891 175.749 176.600 0.066 0.000 0.882 159 E CA -0.675 55.774 56.400 0.083 0.000 0.759 159 E CB 1.884 31.631 29.700 0.079 0.000 1.148 159 E HN 0.818 nan 8.360 nan 0.000 0.412 160 A N 5.114 127.968 122.820 0.057 0.000 2.337 160 A HA 0.606 4.927 4.320 0.002 0.000 0.329 160 A C -0.941 176.659 177.584 0.028 0.000 1.146 160 A CA -0.705 51.357 52.037 0.042 0.000 0.800 160 A CB 0.770 19.795 19.000 0.042 0.000 1.220 160 A HN 0.669 nan 8.150 nan 0.000 0.472 161 L N 2.637 123.867 121.223 0.012 0.000 2.295 161 L HA 0.688 5.028 4.340 0.002 0.000 0.285 161 L C 0.008 176.850 176.870 -0.047 0.000 1.035 161 L CA -0.769 54.054 54.840 -0.028 0.000 0.806 161 L CB 1.454 43.483 42.059 -0.049 0.000 1.214 161 L HN 0.676 nan 8.230 nan 0.000 0.426 162 V N -0.971 118.893 119.914 -0.083 0.000 3.158 162 V HA 0.468 4.589 4.120 0.002 0.000 0.311 162 V C -0.229 175.759 176.094 -0.177 0.000 1.181 162 V CA -0.472 61.794 62.300 -0.057 0.000 1.054 162 V CB 1.964 33.798 31.823 0.020 0.000 1.085 162 V HN 0.729 nan 8.190 nan 0.000 0.446 163 H N 0.010 119.094 119.070 0.023 0.000 2.557 163 H HA 0.370 4.927 4.556 0.002 0.000 0.281 163 H C 0.470 175.809 175.328 0.019 0.000 0.990 163 H CA 0.781 56.842 56.048 0.022 0.000 1.278 163 H CB 0.527 30.301 29.762 0.019 0.000 1.451 163 H HN 0.862 nan 8.280 nan 0.000 0.516 164 E N 0.272 120.547 120.200 0.125 0.000 2.312 164 E HA 0.207 4.558 4.350 0.002 0.000 0.267 164 E C -0.022 176.604 176.600 0.044 0.000 0.894 164 E CA -0.705 55.739 56.400 0.074 0.000 0.773 164 E CB 1.886 31.626 29.700 0.068 0.000 1.241 164 E HN -0.052 nan 8.360 nan 0.000 0.432 165 E N 1.088 121.306 120.200 0.030 0.000 2.160 165 E HA -0.188 4.163 4.350 0.002 0.000 0.195 165 E C 1.756 178.366 176.600 0.017 0.000 0.991 165 E CA 1.520 57.930 56.400 0.016 0.000 0.810 165 E CB -0.239 29.466 29.700 0.010 0.000 0.742 165 E HN 0.677 nan 8.360 nan 0.000 0.466 166 A N 1.047 123.880 122.820 0.022 0.000 2.172 166 A HA -0.149 4.172 4.320 0.002 0.000 0.216 166 A C 1.769 179.367 177.584 0.022 0.000 1.154 166 A CA 0.880 52.928 52.037 0.019 0.000 0.701 166 A CB -0.273 18.738 19.000 0.019 0.000 0.789 166 A HN 0.180 nan 8.150 nan 0.000 0.465 167 E N -0.528 119.690 120.200 0.029 0.000 2.442 167 E HA 0.009 4.360 4.350 0.002 0.000 0.195 167 E C 1.566 178.182 176.600 0.026 0.000 1.030 167 E CA 0.403 56.823 56.400 0.032 0.000 0.869 167 E CB 0.043 29.772 29.700 0.048 0.000 0.857 167 E HN 0.425 nan 8.360 nan 0.000 0.505 168 V N 1.564 121.490 119.914 0.019 0.000 2.307 168 V HA -0.162 3.959 4.120 0.002 0.000 0.245 168 V C -0.811 175.293 176.094 0.016 0.000 1.045 168 V CA 1.741 64.050 62.300 0.015 0.000 1.024 168 V CB -1.212 30.613 31.823 0.004 0.000 0.651 168 V HN 0.179 nan 8.190 nan 0.000 0.449 169 P HA -0.115 nan 4.420 nan 0.000 0.215 169 P C 1.785 179.093 177.300 0.014 0.000 1.153 169 P CA 1.697 64.804 63.100 0.011 0.000 0.853 169 P CB -0.146 31.558 31.700 0.006 0.000 0.788 170 T N -0.977 113.586 114.554 0.016 0.000 2.857 170 T HA -0.026 4.325 4.350 0.002 0.000 0.266 170 T C 1.883 176.598 174.700 0.025 0.000 1.048 170 T CA 1.348 63.459 62.100 0.018 0.000 1.139 170 T CB -0.821 68.057 68.868 0.017 0.000 0.874 170 T HN 0.018 nan 8.240 nan 0.000 0.455 171 A N 1.226 124.063 122.820 0.029 0.000 1.933 171 A HA 0.032 4.353 4.320 0.002 0.000 0.218 171 A C 2.269 179.880 177.584 0.044 0.000 1.175 171 A CA 1.112 53.170 52.037 0.035 0.000 0.628 171 A CB -0.828 18.192 19.000 0.034 0.000 0.814 171 A HN 0.452 nan 8.150 nan 0.000 0.444 172 L N -1.021 120.229 121.223 0.044 0.000 2.017 172 L HA -0.208 4.133 4.340 0.002 0.000 0.208 172 L C 2.686 179.605 176.870 0.081 0.000 1.073 172 L CA 1.921 56.799 54.840 0.064 0.000 0.745 172 L CB -0.379 41.711 42.059 0.052 0.000 0.894 172 L HN 0.561 nan 8.230 nan 0.000 0.432 173 E N 0.107 120.336 120.200 0.049 0.000 2.106 173 E HA -0.217 4.134 4.350 0.002 0.000 0.192 173 E C 2.132 178.771 176.600 0.066 0.000 0.984 173 E CA 0.969 57.394 56.400 0.041 0.000 0.806 173 E CB 0.208 29.908 29.700 0.000 0.000 0.750 173 E HN 0.375 nan 8.360 nan 0.000 0.458 174 K N 0.499 120.929 120.400 0.050 0.000 2.057 174 K HA -0.120 4.201 4.320 0.002 0.000 0.206 174 K C 2.334 178.964 176.600 0.049 0.000 1.050 174 K CA 1.595 57.907 56.287 0.042 0.000 0.935 174 K CB -0.276 32.242 32.500 0.030 0.000 0.715 174 K HN 0.368 nan 8.250 nan 0.000 0.439 175 I N -1.853 118.754 120.570 0.062 0.000 2.617 175 I HA -0.161 4.010 4.170 0.002 0.000 0.256 175 I C 2.422 178.572 176.117 0.055 0.000 1.167 175 I CA 1.181 62.512 61.300 0.050 0.000 1.469 175 I CB -0.471 37.565 38.000 0.060 0.000 1.098 175 I HN 0.162 nan 8.210 nan 0.000 0.436 176 H N 2.755 121.831 119.070 0.009 0.000 2.319 176 H HA -0.119 4.438 4.556 0.002 0.000 0.299 176 H C 2.286 177.598 175.328 -0.026 0.000 1.092 176 H CA 2.171 58.221 56.048 0.004 0.000 1.302 176 H CB 0.014 29.783 29.762 0.012 0.000 1.373 176 H HN 0.384 nan 8.280 nan 0.000 0.497 177 R N -0.216 120.378 120.500 0.157 0.000 2.083 177 R HA -0.143 4.197 4.340 0.002 0.000 0.237 177 R C 2.554 178.841 176.300 -0.021 0.000 1.137 177 R CA 1.361 57.503 56.100 0.071 0.000 0.951 177 R CB -0.409 29.917 30.300 0.045 0.000 0.851 177 R HN 0.195 nan 8.270 nan 0.000 0.434 178 L N 1.144 122.341 121.223 -0.043 0.000 2.042 178 L HA -0.187 4.153 4.340 0.002 0.000 0.210 178 L C 2.294 179.036 176.870 -0.214 0.000 1.076 178 L CA 2.266 57.044 54.840 -0.104 0.000 0.749 178 L CB -0.688 41.324 42.059 -0.077 0.000 0.893 178 L HN 0.232 nan 8.230 nan 0.000 0.432 179 S N -1.595 113.958 115.700 -0.244 0.000 2.399 179 S HA -0.061 4.410 4.470 0.002 0.000 0.231 179 S C 1.346 175.695 174.600 -0.418 0.000 1.022 179 S CA 0.689 58.613 58.200 -0.460 0.000 0.983 179 S CB -0.857 62.152 63.200 -0.318 0.000 0.803 179 S HN 0.491 nan 8.310 nan 0.000 0.480 183 G N 1.324 109.844 108.800 -0.466 0.000 2.476 183 G HA2 0.473 4.433 3.960 0.002 0.000 0.286 183 G HA3 0.473 4.433 3.960 0.002 0.000 0.286 183 G C -0.186 174.694 174.900 -0.033 0.000 1.177 183 G CA 0.012 45.062 45.100 -0.083 0.000 0.870 183 G HN 0.008 nan 8.290 nan 0.000 0.528 184 V N -0.227 119.708 119.914 0.035 0.000 2.775 184 V HA 0.409 4.530 4.120 0.002 0.000 0.299 184 V C -2.109 173.993 176.094 0.013 0.000 1.062 184 V CA -1.869 60.436 62.300 0.009 0.000 1.063 184 V CB 0.711 32.541 31.823 0.013 0.000 0.994 184 V HN 0.505 nan 8.190 nan 0.000 0.483 185 P HA 0.433 nan 4.420 nan 0.000 0.262 185 P C -0.353 176.958 177.300 0.017 0.000 1.182 185 P CA 0.709 63.813 63.100 0.007 0.000 0.761 185 P CB 0.516 32.217 31.700 0.002 0.000 0.795 186 A N 2.805 125.640 122.820 0.025 0.000 2.594 186 A HA 0.285 4.606 4.320 0.002 0.000 0.295 186 A C 0.681 178.285 177.584 0.033 0.000 1.071 186 A CA -0.521 51.534 52.037 0.029 0.000 0.685 186 A CB 1.209 20.231 19.000 0.037 0.000 1.285 186 A HN 0.462 nan 8.150 nan 0.000 0.405 187 Q N 0.173 119.991 119.800 0.031 0.000 2.049 187 Q HA -0.072 4.269 4.340 0.002 0.000 0.198 187 Q C 0.352 176.376 176.000 0.040 0.000 0.971 187 Q CA 1.608 57.430 55.803 0.033 0.000 0.833 187 Q CB 0.038 28.791 28.738 0.026 0.000 0.896 187 Q HN 0.865 nan 8.270 nan 0.000 0.434 188 E N 0.506 120.730 120.200 0.040 0.000 2.232 188 E HA 0.331 4.682 4.350 0.002 0.000 0.265 188 E C -0.803 175.829 176.600 0.053 0.000 1.001 188 E CA -0.593 55.835 56.400 0.046 0.000 0.870 188 E CB 0.954 30.677 29.700 0.039 0.000 1.175 188 E HN -0.252 nan 8.360 nan 0.000 0.407 189 T N 1.029 115.619 114.554 0.060 0.000 2.916 189 T HA 0.266 4.617 4.350 0.002 0.000 0.303 189 T C 0.083 174.817 174.700 0.056 0.000 1.025 189 T CA -0.107 62.031 62.100 0.064 0.000 1.142 189 T CB 0.704 69.618 68.868 0.077 0.000 0.947 189 T HN 0.583 nan 8.240 nan 0.000 0.544 190 A N 6.309 129.165 122.820 0.061 0.000 2.492 190 A HA 0.424 4.745 4.320 0.002 0.000 0.254 190 A C -1.738 175.881 177.584 0.057 0.000 1.091 190 A CA -1.193 50.891 52.037 0.078 0.000 0.768 190 A CB -0.308 18.726 19.000 0.057 0.000 1.028 190 A HN 0.555 nan 8.150 nan 0.000 0.498 191 P HA 0.353 nan 4.420 nan 0.000 0.274 191 P C 0.019 177.293 177.300 -0.043 0.000 1.231 191 P CA -0.127 62.927 63.100 -0.077 0.000 0.790 191 P CB 0.909 32.504 31.700 -0.174 0.000 0.951 192 A N 2.627 125.317 122.820 -0.217 0.000 2.448 192 A HA 0.043 4.364 4.320 0.002 0.000 0.239 192 A C 1.545 179.132 177.584 0.006 0.000 1.080 192 A CA -0.011 51.945 52.037 -0.134 0.000 0.779 192 A CB -0.171 18.617 19.000 -0.353 0.000 1.026 192 A HN 0.536 nan 8.150 nan 0.000 0.499 193 K N 0.295 120.802 120.400 0.178 0.000 2.044 193 K HA -0.208 4.113 4.320 0.002 0.000 0.210 193 K C 1.789 178.495 176.600 0.178 0.000 1.049 193 K CA 1.645 58.108 56.287 0.292 0.000 0.927 193 K CB -0.448 32.264 32.500 0.354 0.000 0.713 193 K HN 0.590 nan 8.250 nan 0.000 0.443 194 L N 1.404 122.708 121.223 0.135 0.000 2.079 194 L HA -0.176 4.165 4.340 0.002 0.000 0.210 194 L C 1.944 178.821 176.870 0.011 0.000 1.081 194 L CA 1.526 56.395 54.840 0.049 0.000 0.752 194 L CB -0.291 41.651 42.059 -0.194 0.000 0.896 194 L HN 0.106 nan 8.230 nan 0.000 0.433 195 I N -1.019 119.521 120.570 -0.050 0.000 2.226 195 I HA -0.206 3.965 4.170 0.002 0.000 0.245 195 I C 2.555 178.530 176.117 -0.236 0.000 1.100 195 I CA 1.137 62.404 61.300 -0.054 0.000 1.374 195 I CB -1.322 36.630 38.000 -0.081 0.000 1.057 195 I HN 0.105 nan 8.210 nan 0.000 0.413 196 V N 0.211 119.945 119.914 -0.300 0.000 2.343 196 V HA -0.329 3.792 4.120 0.002 0.000 0.247 196 V C 2.421 178.212 176.094 -0.505 0.000 1.051 196 V CA 1.801 63.839 62.300 -0.437 0.000 1.036 196 V CB -1.059 30.441 31.823 -0.539 0.000 0.654 196 V HN 0.350 nan 8.190 nan 0.000 0.451 197 Y N 0.553 120.458 120.300 -0.658 0.000 2.114 197 Y HA -0.281 4.270 4.550 0.001 0.000 0.282 197 Y C 2.273 177.958 175.900 -0.357 0.000 1.165 197 Y CA 1.919 59.550 58.100 -0.781 0.000 1.148 197 Y CB -0.177 37.888 38.460 -0.658 0.000 0.972 197 Y HN 0.140 nan 8.280 nan 0.000 0.504 198 L N -0.158 121.066 121.223 0.001 0.000 2.093 198 L HA -0.248 4.093 4.340 0.002 0.000 0.208 198 L C 2.523 179.280 176.870 -0.188 0.000 1.085 198 L CA 1.461 56.326 54.840 0.041 0.000 0.755 198 L CB -0.639 41.532 42.059 0.187 0.000 0.904 198 L HN 0.319 nan 8.230 nan 0.000 0.435 199 Q N -0.391 119.120 119.800 -0.482 0.000 2.096 199 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 199 Q C 2.326 178.033 176.000 -0.488 0.000 0.982 199 Q CA 1.654 57.064 55.803 -0.655 0.000 0.850 199 Q CB -0.080 28.144 28.738 -0.857 0.000 0.901 199 Q HN 0.330 nan 8.270 nan 0.000 0.422 200 R N -0.532 119.585 120.500 -0.639 0.000 2.057 200 R HA -0.080 4.261 4.340 0.002 0.000 0.229 200 R C 1.267 177.065 176.300 -0.837 0.000 1.136 200 R CA 1.433 57.007 56.100 -0.876 0.000 0.952 200 R CB 0.105 29.569 30.300 -1.394 0.000 0.848 200 R HN 0.161 nan 8.270 nan 0.000 0.430 201 F N -0.992 118.664 119.950 -0.489 0.000 2.717 201 F HA 0.337 4.865 4.527 0.002 0.000 0.297 201 F C 0.576 176.248 175.800 -0.214 0.000 1.113 201 F CA 0.054 57.797 58.000 -0.428 0.000 1.319 201 F CB 0.637 39.176 39.000 -0.769 0.000 1.097 201 F HN -0.228 nan 8.300 nan 0.000 0.595 202 R N 0.808 121.307 120.500 -0.001 0.000 2.782 202 R HA 0.204 4.545 4.340 0.002 0.000 0.293 202 R C -2.141 174.192 176.300 0.054 0.000 1.333 202 R CA -1.071 55.065 56.100 0.060 0.000 1.479 202 R CB 0.239 30.616 30.300 0.129 0.000 1.306 202 R HN -0.016 nan 8.270 nan 0.000 0.654 203 P HA -0.193 nan 4.420 nan 0.000 0.216 203 P C 0.834 178.193 177.300 0.099 0.000 1.150 203 P CA 1.358 64.481 63.100 0.039 0.000 0.843 203 P CB 0.538 32.224 31.700 -0.024 0.000 0.787 204 Q N -0.290 119.546 119.800 0.060 0.000 2.123 204 Q HA -0.098 4.243 4.340 0.002 0.000 0.199 204 Q C 2.011 178.045 176.000 0.056 0.000 0.966 204 Q CA 1.343 57.175 55.803 0.049 0.000 0.845 204 Q CB -0.813 27.944 28.738 0.031 0.000 0.907 204 Q HN 0.282 nan 8.270 nan 0.000 0.439 205 D N -0.997 119.450 120.400 0.078 0.000 2.117 205 D HA -0.156 4.485 4.640 0.002 0.000 0.198 205 D C 1.597 177.959 176.300 0.103 0.000 0.982 205 D CA 0.808 54.857 54.000 0.082 0.000 0.828 205 D CB -0.241 40.619 40.800 0.100 0.000 0.967 205 D HN 0.270 nan 8.370 nan 0.000 0.464 206 Y N 1.770 122.084 120.300 0.023 0.000 2.207 206 Y HA -0.143 4.408 4.550 0.002 0.000 0.287 206 Y C 0.689 176.602 175.900 0.022 0.000 1.156 206 Y CA 1.130 59.245 58.100 0.025 0.000 1.182 206 Y CB -0.253 38.204 38.460 -0.005 0.000 0.979 206 Y HN -0.069 nan 8.280 nan 0.000 0.521 207 Q N 2.461 122.199 119.800 -0.104 0.000 2.289 207 Q HA 0.261 4.602 4.340 0.002 0.000 0.273 207 Q C -0.540 175.376 176.000 -0.141 0.000 1.029 207 Q CA 0.378 56.074 55.803 -0.178 0.000 0.896 207 Q CB 0.821 29.531 28.738 -0.047 0.000 1.182 207 Q HN 0.431 nan 8.270 nan 0.000 0.385 208 R N 0.000 120.400 120.500 -0.167 0.000 2.786 208 R HA 0.000 4.341 4.340 0.002 0.000 0.208 208 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 208 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535