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 2ppy_1_B DATA FIRST_RESID 5 DATA SEQUENCE ETKKQYLTVF KEDGIAEIHL HINKSNSYDL EFYKEFNAAI DDIRFDPDIK DATA SEQUENCE VVIVXSDVPK FFSAGADINF LRSADPRFKT QFCLFCNETL DKIARSPQVY DATA SEQUENCE IACLEGHTVG GGLEXALACD LRFXGDEAGK IGLPEVSLGV LAGTGGTQRL DATA SEQUENCE ARLIGYSRAL DXNITGETIT PQEALEIGLV NRVFPQAETR ERTREYARKL DATA SEQUENCE ANSATYAVSN IKLAIXNGKE XPLNVAIRYE GELQNLLFRS EDAKEGLSAF DATA SEQUENCE LEKRQPNWKG I 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.519 176.600 -0.134 0.000 1.382 5 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 5 E CB 0.000 29.709 29.700 0.014 0.000 0.812 6 T N 3.829 118.249 114.554 -0.224 0.000 2.833 6 T HA 0.477 4.827 4.350 -0.001 0.000 0.297 6 T C -1.075 173.511 174.700 -0.189 0.000 1.015 6 T CA -0.553 61.457 62.100 -0.151 0.000 0.963 6 T CB 0.488 69.296 68.868 -0.100 0.000 0.955 6 T HN 0.347 nan 8.240 nan 0.000 0.449 7 K N 4.007 124.331 120.400 -0.126 0.000 2.130 7 K HA 0.663 4.982 4.320 -0.001 0.000 0.268 7 K C -0.213 176.385 176.600 -0.004 0.000 0.983 7 K CA -0.851 55.389 56.287 -0.077 0.000 0.893 7 K CB 1.632 34.098 32.500 -0.056 0.000 1.066 7 K HN 0.488 nan 8.250 nan 0.000 0.450 8 K N 0.721 121.159 120.400 0.062 0.000 2.372 8 K HA 0.131 4.451 4.320 -0.001 0.000 0.251 8 K C 0.620 177.330 176.600 0.183 0.000 1.055 8 K CA -0.845 55.500 56.287 0.097 0.000 0.879 8 K CB 1.460 34.007 32.500 0.078 0.000 1.384 8 K HN 0.489 nan 8.250 nan 0.000 0.465 9 Q N 0.049 119.964 119.800 0.193 0.000 1.993 9 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 9 Q C 0.829 176.950 176.000 0.202 0.000 0.984 9 Q CA 2.027 57.938 55.803 0.181 0.000 0.837 9 Q CB 0.052 28.903 28.738 0.189 0.000 0.902 9 Q HN 0.598 nan 8.270 nan 0.000 0.423 10 Y N 0.048 120.431 120.300 0.137 0.000 2.500 10 Y HA 0.270 4.819 4.550 -0.001 0.000 0.270 10 Y C 0.702 176.442 175.900 -0.267 0.000 1.134 10 Y CA 0.001 58.154 58.100 0.089 0.000 1.293 10 Y CB 0.489 39.097 38.460 0.248 0.000 1.063 10 Y HN 0.188 nan 8.280 nan 0.000 0.534 11 L N -3.136 117.976 121.223 -0.184 0.000 2.630 11 L HA 0.842 5.182 4.340 -0.001 0.000 0.258 11 L C -1.212 175.604 176.870 -0.091 0.000 1.072 11 L CA -0.822 53.767 54.840 -0.419 0.000 0.885 11 L CB 2.348 44.429 42.059 0.036 0.000 1.502 11 L HN -0.349 nan 8.230 nan 0.000 0.406 12 T N 0.703 115.263 114.554 0.011 0.000 2.912 12 T HA 0.629 4.978 4.350 -0.001 0.000 0.299 12 T C -0.968 173.621 174.700 -0.184 0.000 1.052 12 T CA -0.400 61.665 62.100 -0.057 0.000 0.996 12 T CB 2.215 71.041 68.868 -0.070 0.000 1.070 12 T HN 0.478 nan 8.240 nan 0.000 0.465 13 V N 3.499 123.216 119.914 -0.329 0.000 2.409 13 V HA 0.568 4.687 4.120 -0.001 0.000 0.291 13 V C -1.121 174.732 176.094 -0.402 0.000 1.020 13 V CA -0.786 61.381 62.300 -0.222 0.000 0.848 13 V CB 0.783 32.542 31.823 -0.107 0.000 0.990 13 V HN 0.784 nan 8.190 nan 0.000 0.430 14 F N 3.546 123.503 119.950 0.012 0.000 2.444 14 F HA 0.600 5.127 4.527 -0.001 0.000 0.342 14 F C 0.452 176.263 175.800 0.017 0.000 1.121 14 F CA -0.659 57.337 58.000 -0.007 0.000 0.997 14 F CB 1.691 40.669 39.000 -0.037 0.000 1.130 14 F HN 0.262 nan 8.300 nan 0.000 0.454 15 K N 3.028 123.526 120.400 0.164 0.000 2.292 15 K HA 0.601 4.921 4.320 -0.001 0.000 0.257 15 K C -1.057 175.600 176.600 0.095 0.000 0.940 15 K CA -0.823 55.525 56.287 0.101 0.000 0.811 15 K CB 2.767 35.298 32.500 0.052 0.000 1.120 15 K HN 0.703 nan 8.250 nan 0.000 0.428 16 E N 2.125 122.372 120.200 0.077 0.000 2.388 16 E HA 0.028 4.377 4.350 -0.001 0.000 0.282 16 E C -1.317 175.311 176.600 0.048 0.000 1.026 16 E CA -0.430 56.006 56.400 0.060 0.000 0.820 16 E CB 1.046 30.785 29.700 0.065 0.000 1.226 16 E HN 0.601 nan 8.360 nan 0.000 0.432 17 D N 2.708 123.132 120.400 0.039 0.000 2.692 17 D HA -0.240 4.400 4.640 -0.001 0.000 0.233 17 D C 0.736 177.056 176.300 0.035 0.000 1.172 17 D CA 1.865 55.886 54.000 0.036 0.000 0.636 17 D CB -1.249 39.572 40.800 0.036 0.000 1.028 17 D HN 0.996 nan 8.370 nan 0.000 0.419 18 G N -0.819 107.999 108.800 0.030 0.000 2.184 18 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.264 18 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.264 18 G C 0.388 175.299 174.900 0.018 0.000 0.975 18 G CA 0.484 45.597 45.100 0.022 0.000 0.642 18 G HN 0.558 nan 8.290 nan 0.000 0.536 19 I N 0.828 121.416 120.570 0.029 0.000 2.474 19 I HA 0.673 4.843 4.170 -0.001 0.000 0.294 19 I C 0.339 176.480 176.117 0.039 0.000 1.005 19 I CA -0.698 60.619 61.300 0.028 0.000 1.113 19 I CB 2.107 40.134 38.000 0.046 0.000 1.289 19 I HN 0.233 nan 8.210 nan 0.000 0.436 20 A N 5.354 128.181 122.820 0.012 0.000 2.331 20 A HA 0.651 4.970 4.320 -0.001 0.000 0.320 20 A C -0.691 176.931 177.584 0.063 0.000 1.138 20 A CA -0.506 51.551 52.037 0.033 0.000 0.790 20 A CB 0.865 19.849 19.000 -0.026 0.000 1.206 20 A HN 0.750 nan 8.150 nan 0.000 0.470 21 E N 2.042 122.357 120.200 0.192 0.000 2.155 21 E HA 0.400 4.750 4.350 -0.001 0.000 0.264 21 E C -1.186 175.665 176.600 0.419 0.000 0.886 21 E CA -0.223 56.363 56.400 0.309 0.000 0.752 21 E CB 1.734 31.733 29.700 0.498 0.000 1.133 21 E HN 0.618 nan 8.360 nan 0.000 0.414 22 I N 4.269 125.018 120.570 0.297 0.000 2.291 22 I HA 0.153 4.323 4.170 -0.001 0.000 0.290 22 I C 0.012 176.345 176.117 0.360 0.000 1.050 22 I CA -0.354 61.124 61.300 0.296 0.000 1.245 22 I CB 0.309 38.451 38.000 0.237 0.000 1.405 22 I HN 0.399 nan 8.210 nan 0.000 0.478 23 H N 7.138 126.332 119.070 0.206 0.000 2.517 23 H HA 0.396 4.952 4.556 -0.001 0.000 0.317 23 H C -0.506 174.867 175.328 0.076 0.000 1.080 23 H CA -0.842 55.328 56.048 0.204 0.000 1.301 23 H CB 1.609 31.586 29.762 0.358 0.000 1.425 23 H HN 0.368 nan 8.280 nan 0.000 0.471 24 L N 4.819 126.093 121.223 0.085 0.000 2.260 24 L HA 0.146 4.485 4.340 -0.001 0.000 0.289 24 L C 0.021 176.885 176.870 -0.010 0.000 1.057 24 L CA -0.501 54.300 54.840 -0.065 0.000 0.811 24 L CB 0.120 42.035 42.059 -0.241 0.000 1.184 24 L HN 0.734 nan 8.230 nan 0.000 0.429 25 H N 1.408 120.524 119.070 0.077 0.000 2.616 25 H HA 0.397 4.952 4.556 -0.001 0.000 0.229 25 H C 0.278 175.610 175.328 0.007 0.000 1.418 25 H CA -0.632 55.441 56.048 0.043 0.000 1.248 25 H CB -0.208 29.599 29.762 0.074 0.000 1.822 25 H HN 0.439 nan 8.280 nan 0.000 0.522 26 I N 0.499 121.081 120.570 0.020 0.000 2.130 26 I HA -0.049 4.121 4.170 -0.001 0.000 0.234 26 I C 0.592 176.698 176.117 -0.019 0.000 1.067 26 I CA 0.963 62.275 61.300 0.019 0.000 1.339 26 I CB -0.060 37.912 38.000 -0.047 0.000 1.073 26 I HN 0.552 nan 8.210 nan 0.000 0.405 27 N N -1.127 117.545 118.700 -0.046 0.000 3.526 27 N HA 0.103 4.843 4.740 -0.001 0.000 0.328 27 N C 0.281 175.739 175.510 -0.086 0.000 1.601 27 N CA -0.783 52.231 53.050 -0.061 0.000 0.834 27 N CB 0.544 38.989 38.487 -0.071 0.000 1.983 27 N HN -0.135 nan 8.380 nan 0.000 0.579 28 K N -0.469 119.868 120.400 -0.105 0.000 2.071 28 K HA -0.203 4.117 4.320 -0.001 0.000 0.217 28 K C 0.339 176.771 176.600 -0.280 0.000 1.054 28 K CA 2.596 58.801 56.287 -0.137 0.000 0.937 28 K CB -0.475 31.942 32.500 -0.140 0.000 0.719 28 K HN 0.651 nan 8.250 nan 0.000 0.454 29 S N -0.395 115.038 115.700 -0.445 0.000 2.754 29 S HA 0.200 4.669 4.470 -0.001 0.000 0.247 29 S C -0.250 174.111 174.600 -0.398 0.000 1.031 29 S CA -0.514 57.163 58.200 -0.871 0.000 1.014 29 S CB 0.277 62.718 63.200 -1.265 0.000 0.918 29 S HN 0.328 nan 8.310 nan 0.000 0.519 30 N N 1.802 120.368 118.700 -0.224 0.000 2.708 30 N HA -0.155 4.585 4.740 -0.001 0.000 0.251 30 N C -0.545 174.849 175.510 -0.193 0.000 1.017 30 N CA 0.915 53.850 53.050 -0.192 0.000 0.742 30 N CB -1.549 36.823 38.487 -0.191 0.000 0.943 30 N HN 0.601 nan 8.380 nan 0.000 0.539 31 S N 0.699 116.286 115.700 -0.189 0.000 2.416 31 S HA 0.306 4.776 4.470 -0.001 0.000 0.287 31 S C 0.168 174.667 174.600 -0.169 0.000 1.139 31 S CA -0.802 57.282 58.200 -0.195 0.000 1.058 31 S CB 0.129 63.218 63.200 -0.185 0.000 0.967 31 S HN 0.301 nan 8.310 nan 0.000 0.495 32 Y N 3.186 123.403 120.300 -0.138 0.000 2.295 32 Y HA 0.709 5.258 4.550 -0.000 0.000 0.331 32 Y C 0.325 176.243 175.900 0.030 0.000 1.311 32 Y CA -0.911 57.126 58.100 -0.105 0.000 1.430 32 Y CB 0.464 38.818 38.460 -0.177 0.000 1.339 32 Y HN 0.554 nan 8.280 nan 0.000 0.552 33 D N 0.652 121.173 120.400 0.203 0.000 2.732 33 D HA 0.103 4.743 4.640 -0.001 0.000 0.292 33 D C 0.350 176.721 176.300 0.119 0.000 1.135 33 D CA -0.740 53.039 54.000 -0.369 0.000 1.071 33 D CB 0.824 40.905 40.800 -1.198 0.000 1.457 33 D HN 0.650 nan 8.370 nan 0.000 0.547 34 L N 0.276 121.456 121.223 -0.072 0.000 2.046 34 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 34 L C 2.095 179.058 176.870 0.155 0.000 1.077 34 L CA 2.192 57.288 54.840 0.427 0.000 0.747 34 L CB -1.097 41.270 42.059 0.515 0.000 0.896 34 L HN 0.632 nan 8.230 nan 0.000 0.432 35 E N -0.763 119.380 120.200 -0.095 0.000 2.085 35 E HA -0.311 4.038 4.350 -0.001 0.000 0.194 35 E C 2.059 178.413 176.600 -0.410 0.000 0.994 35 E CA 1.740 58.006 56.400 -0.223 0.000 0.801 35 E CB -0.614 28.929 29.700 -0.261 0.000 0.743 35 E HN 0.530 nan 8.360 nan 0.000 0.453 36 F N -0.216 119.293 119.950 -0.734 0.000 2.095 36 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 36 F C 1.842 177.519 175.800 -0.204 0.000 1.104 36 F CA 1.645 59.284 58.000 -0.601 0.000 1.232 36 F CB -0.832 37.935 39.000 -0.389 0.000 0.987 36 F HN 0.087 nan 8.300 nan 0.000 0.475 37 Y N 1.039 121.110 120.300 -0.382 0.000 2.333 37 Y HA -0.145 4.405 4.550 -0.001 0.000 0.290 37 Y C 2.369 178.273 175.900 0.006 0.000 1.144 37 Y CA 1.770 59.684 58.100 -0.309 0.000 1.228 37 Y CB -0.465 38.013 38.460 0.031 0.000 0.985 37 Y HN 0.101 nan 8.280 nan 0.000 0.542 38 K N -0.181 120.337 120.400 0.196 0.000 2.148 38 K HA -0.164 4.155 4.320 -0.001 0.000 0.204 38 K C 1.794 178.421 176.600 0.044 0.000 1.050 38 K CA 1.520 57.913 56.287 0.178 0.000 0.942 38 K CB -0.088 32.418 32.500 0.010 0.000 0.724 38 K HN 0.452 nan 8.250 nan 0.000 0.446 39 E N -0.053 120.088 120.200 -0.097 0.000 2.112 39 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 39 E C 1.767 178.283 176.600 -0.139 0.000 0.979 39 E CA 0.602 56.943 56.400 -0.098 0.000 0.814 39 E CB -0.069 29.585 29.700 -0.076 0.000 0.762 39 E HN 0.172 nan 8.360 nan 0.000 0.460 40 F N 2.632 122.290 119.950 -0.487 0.000 2.102 40 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 40 F C 2.131 177.813 175.800 -0.196 0.000 1.105 40 F CA 1.695 59.425 58.000 -0.450 0.000 1.239 40 F CB -0.295 38.201 39.000 -0.840 0.000 0.991 40 F HN -0.058 nan 8.300 nan 0.000 0.474 41 N N 0.460 119.131 118.700 -0.048 0.000 2.069 41 N HA -0.189 4.550 4.740 -0.001 0.000 0.191 41 N C 1.841 177.315 175.510 -0.061 0.000 1.031 41 N CA 1.782 54.807 53.050 -0.042 0.000 0.852 41 N CB -0.502 38.055 38.487 0.116 0.000 1.018 41 N HN 0.290 nan 8.380 nan 0.000 0.423 42 A N 0.115 122.917 122.820 -0.030 0.000 1.933 42 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 42 A C 2.341 179.886 177.584 -0.065 0.000 1.175 42 A CA 1.853 53.874 52.037 -0.026 0.000 0.628 42 A CB -1.207 17.785 19.000 -0.013 0.000 0.814 42 A HN 0.472 nan 8.150 nan 0.000 0.444 43 A N 0.038 122.776 122.820 -0.137 0.000 1.902 43 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 43 A C 2.114 179.610 177.584 -0.147 0.000 1.181 43 A CA 1.487 53.430 52.037 -0.157 0.000 0.623 43 A CB -0.594 18.262 19.000 -0.239 0.000 0.818 43 A HN 0.497 nan 8.150 nan 0.000 0.443 44 I N -0.038 120.398 120.570 -0.222 0.000 2.179 44 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 44 I C 1.940 178.047 176.117 -0.018 0.000 1.088 44 I CA 1.572 62.796 61.300 -0.125 0.000 1.357 44 I CB -0.527 37.346 38.000 -0.212 0.000 1.051 44 I HN 0.269 nan 8.210 nan 0.000 0.409 45 D N 0.610 121.014 120.400 0.006 0.000 2.104 45 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 45 D C 1.731 178.147 176.300 0.193 0.000 0.994 45 D CA 1.720 55.793 54.000 0.122 0.000 0.830 45 D CB -0.457 40.409 40.800 0.111 0.000 0.959 45 D HN 0.389 nan 8.370 nan 0.000 0.452 46 D N 0.294 120.747 120.400 0.089 0.000 2.104 46 D HA -0.116 4.524 4.640 -0.001 0.000 0.194 46 D C 2.195 178.553 176.300 0.097 0.000 0.994 46 D CA 0.855 54.906 54.000 0.085 0.000 0.830 46 D CB -0.133 40.677 40.800 0.016 0.000 0.959 46 D HN 0.137 nan 8.370 nan 0.000 0.452 47 I N -0.139 120.460 120.570 0.049 0.000 2.286 47 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 47 I C 2.627 178.767 176.117 0.038 0.000 1.115 47 I CA 0.838 62.157 61.300 0.032 0.000 1.392 47 I CB -0.299 37.706 38.000 0.007 0.000 1.065 47 I HN 0.037 nan 8.210 nan 0.000 0.418 48 R N 0.308 120.831 120.500 0.039 0.000 2.091 48 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 48 R C 1.788 177.997 176.300 -0.153 0.000 1.136 48 R CA 1.584 57.642 56.100 -0.069 0.000 0.959 48 R CB -0.309 29.914 30.300 -0.128 0.000 0.856 48 R HN 0.234 nan 8.270 nan 0.000 0.437 49 F N 0.269 120.212 119.950 -0.013 0.000 2.769 49 F HA 0.042 4.568 4.527 -0.001 0.000 0.304 49 F C 0.472 176.262 175.800 -0.017 0.000 1.158 49 F CA 0.114 58.105 58.000 -0.015 0.000 1.398 49 F CB 0.200 39.191 39.000 -0.015 0.000 1.094 49 F HN -0.149 nan 8.300 nan 0.000 0.553 50 D N 1.471 121.927 120.400 0.093 0.000 2.477 50 D HA 0.152 4.792 4.640 -0.001 0.000 0.239 50 D C -1.725 174.580 176.300 0.010 0.000 1.102 50 D CA -2.333 51.699 54.000 0.053 0.000 0.901 50 D CB 1.263 42.087 40.800 0.041 0.000 1.026 50 D HN -0.003 nan 8.370 nan 0.000 0.515 51 P HA -0.093 nan 4.420 nan 0.000 0.229 51 P C 0.374 177.659 177.300 -0.026 0.000 1.150 51 P CA 0.627 63.708 63.100 -0.032 0.000 0.765 51 P CB 0.668 32.347 31.700 -0.034 0.000 0.783 52 D N -0.484 119.912 120.400 -0.007 0.000 2.271 52 D HA 0.033 4.672 4.640 -0.001 0.000 0.206 52 D C 0.958 177.257 176.300 -0.002 0.000 0.967 52 D CA 0.387 54.387 54.000 -0.001 0.000 0.867 52 D CB 0.245 41.050 40.800 0.010 0.000 0.960 52 D HN 0.178 nan 8.370 nan 0.000 0.509 53 I N 1.594 122.161 120.570 -0.005 0.000 2.396 53 I HA 0.055 4.224 4.170 -0.001 0.000 0.289 53 I C 1.162 177.268 176.117 -0.018 0.000 1.056 53 I CA 0.159 61.453 61.300 -0.011 0.000 1.365 53 I CB 1.447 39.437 38.000 -0.017 0.000 1.407 53 I HN -0.305 nan 8.210 nan 0.000 0.509 54 K N 4.121 124.512 120.400 -0.015 0.000 2.399 54 K HA 0.283 4.602 4.320 -0.001 0.000 0.196 54 K C -0.131 176.460 176.600 -0.014 0.000 1.117 54 K CA 0.527 56.806 56.287 -0.013 0.000 0.965 54 K CB 0.596 33.091 32.500 -0.008 0.000 0.983 54 K HN 0.421 nan 8.250 nan 0.000 0.531 55 V N 0.622 120.518 119.914 -0.030 0.000 2.925 55 V HA 0.505 4.625 4.120 -0.001 0.000 0.311 55 V C -1.090 174.922 176.094 -0.137 0.000 1.104 55 V CA -1.105 61.164 62.300 -0.051 0.000 0.954 55 V CB 2.504 34.333 31.823 0.010 0.000 1.022 55 V HN -0.309 nan 8.190 nan 0.000 0.427 56 V N 4.522 124.267 119.914 -0.282 0.000 2.531 56 V HA 0.553 4.673 4.120 -0.001 0.000 0.301 56 V C -0.581 175.340 176.094 -0.289 0.000 1.034 56 V CA -0.342 61.697 62.300 -0.434 0.000 0.865 56 V CB 1.858 32.997 31.823 -1.140 0.000 0.995 56 V HN 0.686 nan 8.190 nan 0.000 0.424 57 I N 4.976 125.481 120.570 -0.109 0.000 2.378 57 I HA 0.566 4.735 4.170 -0.001 0.000 0.291 57 I C -0.180 175.975 176.117 0.063 0.000 0.992 57 I CA -0.661 60.632 61.300 -0.012 0.000 1.154 57 I CB 1.943 39.963 38.000 0.034 0.000 1.315 57 I HN 0.305 nan 8.210 nan 0.000 0.448 61 D N 1.493 121.973 120.400 0.133 0.000 2.350 61 D HA 0.164 4.804 4.640 -0.001 0.000 0.213 61 D C 0.509 176.889 176.300 0.134 0.000 1.031 61 D CA 0.627 54.734 54.000 0.179 0.000 0.861 61 D CB 0.421 41.380 40.800 0.264 0.000 0.926 61 D HN 0.332 nan 8.370 nan 0.000 0.520 62 V N 3.725 123.710 119.914 0.119 0.000 2.530 62 V HA 0.061 4.180 4.120 -0.001 0.000 0.282 62 V C -0.831 175.352 176.094 0.148 0.000 1.048 62 V CA -1.109 61.267 62.300 0.127 0.000 0.997 62 V CB 1.581 33.479 31.823 0.125 0.000 0.987 62 V HN -0.004 nan 8.190 nan 0.000 0.477 63 P HA -0.199 nan 4.420 nan 0.000 0.213 63 P C 0.751 178.125 177.300 0.122 0.000 1.176 63 P CA 1.685 64.857 63.100 0.120 0.000 0.919 63 P CB 0.320 32.084 31.700 0.107 0.000 0.791 64 K N -2.147 118.364 120.400 0.186 0.000 2.410 64 K HA 0.251 4.571 4.320 -0.001 0.000 0.200 64 K C -0.118 176.475 176.600 -0.012 0.000 1.023 64 K CA -0.021 56.318 56.287 0.086 0.000 1.149 64 K CB 0.074 32.642 32.500 0.112 0.000 0.859 64 K HN 0.155 nan 8.250 nan 0.000 0.514 65 F N -1.026 119.008 119.950 0.140 0.000 2.591 65 F HA 0.213 4.740 4.527 -0.001 0.000 0.309 65 F C 0.408 176.295 175.800 0.145 0.000 1.098 65 F CA -1.392 56.709 58.000 0.169 0.000 0.937 65 F CB 1.164 40.239 39.000 0.125 0.000 1.250 65 F HN -0.201 nan 8.300 nan 0.000 0.447 66 F N 1.197 121.277 119.950 0.217 0.000 2.274 66 F HA 0.389 4.916 4.527 -0.001 0.000 0.288 66 F C 0.613 176.494 175.800 0.135 0.000 1.069 66 F CA 0.963 59.038 58.000 0.124 0.000 1.343 66 F CB 0.348 39.392 39.000 0.073 0.000 1.089 66 F HN 0.346 nan 8.300 nan 0.000 0.517 67 S N -1.098 114.795 115.700 0.323 0.000 2.604 67 S HA 0.524 4.993 4.470 -0.001 0.000 0.296 67 S C -0.318 174.479 174.600 0.328 0.000 1.097 67 S CA -0.265 58.042 58.200 0.179 0.000 0.883 67 S CB 0.759 63.973 63.200 0.023 0.000 1.081 67 S HN 0.497 nan 8.310 nan 0.000 0.448 68 A N 2.585 125.536 122.820 0.219 0.000 2.345 68 A HA 0.724 5.044 4.320 -0.001 0.000 0.225 68 A C 1.371 179.016 177.584 0.102 0.000 1.243 68 A CA 0.918 53.084 52.037 0.215 0.000 0.875 68 A CB -0.994 18.071 19.000 0.108 0.000 0.929 68 A HN 2.351 nan 8.150 nan 0.000 0.502 69 G N -1.211 107.644 108.800 0.091 0.000 2.428 69 G HA2 0.389 4.349 3.960 -0.001 0.000 0.202 69 G HA3 0.389 4.349 3.960 -0.001 0.000 0.202 69 G C 0.144 174.722 174.900 -0.536 0.000 1.247 69 G CA -0.377 44.731 45.100 0.012 0.000 1.020 69 G HN 1.561 nan 8.290 nan 0.000 0.529 70 A N -0.027 122.415 122.820 -0.630 0.000 2.425 70 A HA 0.500 4.820 4.320 -0.001 0.000 0.249 70 A C 0.552 177.951 177.584 -0.308 0.000 1.084 70 A CA 0.802 52.384 52.037 -0.759 0.000 0.781 70 A CB 0.320 19.245 19.000 -0.126 0.000 1.019 70 A HN 0.950 nan 8.150 nan 0.000 0.490 71 D N 2.092 122.359 120.400 -0.222 0.000 2.382 71 D HA -0.003 4.636 4.640 -0.001 0.000 0.259 71 D C 0.939 177.256 176.300 0.027 0.000 1.224 71 D CA -0.167 53.793 54.000 -0.065 0.000 0.894 71 D CB 0.475 41.270 40.800 -0.009 0.000 1.127 71 D HN 0.408 nan 8.370 nan 0.000 0.487 72 I N 5.120 125.690 120.570 0.000 0.000 2.454 72 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 72 I C 1.718 177.845 176.117 0.017 0.000 1.156 72 I CA 1.039 62.347 61.300 0.013 0.000 1.433 72 I CB -0.165 37.834 38.000 -0.001 0.000 1.082 72 I HN 0.397 nan 8.210 nan 0.000 0.432 73 N N 0.054 118.771 118.700 0.029 0.000 2.106 73 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 73 N C 1.945 177.473 175.510 0.030 0.000 1.029 73 N CA 1.599 54.662 53.050 0.022 0.000 0.848 73 N CB -0.646 37.859 38.487 0.030 0.000 1.007 73 N HN 0.430 nan 8.380 nan 0.000 0.423 74 F N 1.645 121.552 119.950 -0.072 0.000 2.216 74 F HA -0.098 4.429 4.527 -0.001 0.000 0.300 74 F C 2.086 177.806 175.800 -0.134 0.000 1.085 74 F CA 0.641 58.583 58.000 -0.098 0.000 1.326 74 F CB -0.136 38.813 39.000 -0.086 0.000 1.027 74 F HN -0.073 nan 8.300 nan 0.000 0.497 75 L N 0.768 121.944 121.223 -0.079 0.000 2.034 75 L HA -0.041 4.299 4.340 -0.001 0.000 0.203 75 L C 2.703 179.485 176.870 -0.148 0.000 1.074 75 L CA 1.765 56.527 54.840 -0.131 0.000 0.748 75 L CB -1.022 41.054 42.059 0.028 0.000 0.905 75 L HN 0.114 nan 8.230 nan 0.000 0.439 76 R N -0.987 119.460 120.500 -0.089 0.000 2.153 76 R HA -0.248 4.092 4.340 -0.001 0.000 0.252 76 R C 2.464 178.688 176.300 -0.126 0.000 1.158 76 R CA 1.876 57.929 56.100 -0.079 0.000 0.975 76 R CB -0.555 29.712 30.300 -0.054 0.000 0.871 76 R HN 0.528 nan 8.270 nan 0.000 0.450 77 S N 0.014 115.597 115.700 -0.194 0.000 2.383 77 S HA -0.038 4.432 4.470 -0.001 0.000 0.229 77 S C 0.792 175.217 174.600 -0.291 0.000 1.030 77 S CA 0.703 58.758 58.200 -0.241 0.000 1.002 77 S CB -0.308 62.708 63.200 -0.306 0.000 0.829 77 S HN 0.513 nan 8.310 nan 0.000 0.467 78 A N 1.341 123.944 122.820 -0.362 0.000 2.483 78 A HA 0.320 4.639 4.320 -0.001 0.000 0.238 78 A C 0.008 177.528 177.584 -0.107 0.000 1.070 78 A CA -0.063 51.781 52.037 -0.321 0.000 0.770 78 A CB -0.124 18.778 19.000 -0.163 0.000 1.008 78 A HN 0.634 nan 8.150 nan 0.000 0.497 79 D N 1.425 121.797 120.400 -0.047 0.000 2.313 79 D HA 0.388 5.028 4.640 -0.001 0.000 0.247 79 D C -1.674 174.683 176.300 0.095 0.000 1.094 79 D CA -1.451 52.560 54.000 0.019 0.000 0.925 79 D CB 1.000 41.813 40.800 0.023 0.000 1.188 79 D HN 0.148 nan 8.370 nan 0.000 0.430 80 P HA -0.169 nan 4.420 nan 0.000 0.216 80 P C 0.898 178.253 177.300 0.091 0.000 1.154 80 P CA 1.500 64.644 63.100 0.073 0.000 0.865 80 P CB 0.155 31.882 31.700 0.045 0.000 0.789 81 R N -2.254 118.300 120.500 0.090 0.000 2.115 81 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 81 R C 2.244 178.612 176.300 0.114 0.000 1.111 81 R CA 1.017 57.167 56.100 0.084 0.000 0.976 81 R CB -0.852 29.489 30.300 0.069 0.000 0.870 81 R HN 0.249 nan 8.270 nan 0.000 0.445 82 F N 2.071 122.034 119.950 0.022 0.000 2.163 82 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 82 F C 1.824 177.688 175.800 0.106 0.000 1.094 82 F CA 1.350 59.372 58.000 0.037 0.000 1.290 82 F CB 0.098 39.083 39.000 -0.026 0.000 1.017 82 F HN -0.232 nan 8.300 nan 0.000 0.483 83 K N -0.229 120.303 120.400 0.219 0.000 2.063 83 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 83 K C 1.953 178.627 176.600 0.123 0.000 1.048 83 K CA 2.025 58.444 56.287 0.220 0.000 0.928 83 K CB -0.662 31.961 32.500 0.206 0.000 0.713 83 K HN 0.260 nan 8.250 nan 0.000 0.442 84 T N 1.491 116.080 114.554 0.058 0.000 2.622 84 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 84 T C 1.855 176.539 174.700 -0.026 0.000 1.047 84 T CA 1.237 63.348 62.100 0.018 0.000 1.159 84 T CB -0.170 68.707 68.868 0.014 0.000 0.863 84 T HN 0.179 nan 8.240 nan 0.000 0.422 85 Q N 0.162 119.922 119.800 -0.067 0.000 2.124 85 Q HA -0.005 4.335 4.340 -0.001 0.000 0.202 85 Q C 2.057 177.994 176.000 -0.105 0.000 0.977 85 Q CA 1.022 56.767 55.803 -0.096 0.000 0.850 85 Q CB -0.715 27.944 28.738 -0.132 0.000 0.901 85 Q HN 0.595 nan 8.270 nan 0.000 0.429 86 F N 0.680 120.414 119.950 -0.361 0.000 2.102 86 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 86 F C 2.180 177.947 175.800 -0.055 0.000 1.105 86 F CA 1.085 58.931 58.000 -0.257 0.000 1.239 86 F CB -0.670 38.168 39.000 -0.269 0.000 0.991 86 F HN 0.035 nan 8.300 nan 0.000 0.474 87 C N 0.335 119.474 119.300 -0.267 0.000 2.432 87 C HA -0.124 4.336 4.460 -0.001 0.000 0.277 87 C C 2.701 177.523 174.990 -0.281 0.000 1.249 87 C CA 0.863 59.670 59.018 -0.350 0.000 1.725 87 C CB -1.544 26.121 27.740 -0.124 0.000 2.028 87 C HN 0.654 nan 8.230 nan 0.000 0.477 88 L N 0.537 121.668 121.223 -0.154 0.000 2.013 88 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 88 L C 2.134 178.925 176.870 -0.132 0.000 1.073 88 L CA 2.024 56.795 54.840 -0.114 0.000 0.753 88 L CB -1.207 40.821 42.059 -0.051 0.000 0.890 88 L HN 0.383 nan 8.230 nan 0.000 0.432 89 F N -0.499 119.307 119.950 -0.239 0.000 2.102 89 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 89 F C 2.510 178.105 175.800 -0.341 0.000 1.105 89 F CA 1.779 59.645 58.000 -0.224 0.000 1.239 89 F CB -0.827 38.072 39.000 -0.167 0.000 0.991 89 F HN 0.198 nan 8.300 nan 0.000 0.474 90 C N 0.894 119.810 119.300 -0.639 0.000 2.413 90 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 90 C C 2.684 177.236 174.990 -0.730 0.000 1.236 90 C CA 1.327 59.682 59.018 -1.105 0.000 1.735 90 C CB -1.479 25.477 27.740 -1.307 0.000 2.031 90 C HN 0.541 nan 8.230 nan 0.000 0.474 91 N N 0.795 119.211 118.700 -0.474 0.000 2.069 91 N HA -0.136 4.604 4.740 -0.001 0.000 0.191 91 N C 1.659 177.007 175.510 -0.269 0.000 1.031 91 N CA 1.414 54.285 53.050 -0.297 0.000 0.852 91 N CB -0.505 37.858 38.487 -0.207 0.000 1.018 91 N HN 0.652 nan 8.380 nan 0.000 0.423 92 E N -0.138 119.881 120.200 -0.302 0.000 2.110 92 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 92 E C 1.741 178.161 176.600 -0.299 0.000 0.988 92 E CA 1.213 57.458 56.400 -0.258 0.000 0.804 92 E CB -0.127 29.437 29.700 -0.227 0.000 0.745 92 E HN 0.358 nan 8.360 nan 0.000 0.458 93 T N 1.692 115.973 114.554 -0.455 0.000 2.746 93 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 93 T C 1.951 176.582 174.700 -0.115 0.000 1.039 93 T CA 0.830 62.738 62.100 -0.320 0.000 1.142 93 T CB -0.161 68.519 68.868 -0.314 0.000 0.866 93 T HN 0.102 nan 8.240 nan 0.000 0.444 94 L N 0.890 122.055 121.223 -0.096 0.000 2.141 94 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 94 L C 2.333 179.150 176.870 -0.089 0.000 1.094 94 L CA 0.946 55.768 54.840 -0.030 0.000 0.763 94 L CB -0.581 41.458 42.059 -0.033 0.000 0.908 94 L HN 0.168 nan 8.230 nan 0.000 0.437 95 D N 0.520 120.848 120.400 -0.120 0.000 2.178 95 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 95 D C 2.064 178.292 176.300 -0.120 0.000 0.974 95 D CA 1.029 54.963 54.000 -0.111 0.000 0.841 95 D CB -0.043 40.690 40.800 -0.110 0.000 0.953 95 D HN 0.300 nan 8.370 nan 0.000 0.478 96 K N 0.320 120.639 120.400 -0.135 0.000 2.280 96 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 96 K C 2.149 178.633 176.600 -0.194 0.000 1.047 96 K CA 0.422 56.624 56.287 -0.141 0.000 0.942 96 K CB 0.073 32.492 32.500 -0.136 0.000 0.739 96 K HN 0.215 nan 8.250 nan 0.000 0.457 97 I N 1.049 121.463 120.570 -0.261 0.000 2.179 97 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 97 I C 2.384 178.342 176.117 -0.265 0.000 1.088 97 I CA 1.072 62.104 61.300 -0.446 0.000 1.357 97 I CB -0.357 37.335 38.000 -0.514 0.000 1.051 97 I HN 0.132 nan 8.210 nan 0.000 0.409 98 A N 0.627 123.353 122.820 -0.156 0.000 2.178 98 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 98 A C 2.193 179.745 177.584 -0.052 0.000 1.157 98 A CA 1.187 53.175 52.037 -0.082 0.000 0.689 98 A CB -0.481 18.482 19.000 -0.061 0.000 0.787 98 A HN 0.413 nan 8.150 nan 0.000 0.465 99 R N -0.422 120.035 120.500 -0.071 0.000 2.308 99 R HA 0.181 4.521 4.340 -0.001 0.000 0.202 99 R C -0.003 176.273 176.300 -0.039 0.000 0.898 99 R CA 0.121 56.196 56.100 -0.041 0.000 1.046 99 R CB 0.251 30.521 30.300 -0.050 0.000 1.026 99 R HN 0.318 nan 8.270 nan 0.000 0.512 100 S N 2.509 118.174 115.700 -0.058 0.000 2.580 100 S HA 0.103 4.573 4.470 -0.001 0.000 0.274 100 S C -1.536 173.077 174.600 0.021 0.000 1.329 100 S CA -1.184 56.999 58.200 -0.027 0.000 1.036 100 S CB 1.249 64.439 63.200 -0.016 0.000 0.919 100 S HN 0.057 nan 8.310 nan 0.000 0.515 101 P HA -0.101 nan 4.420 nan 0.000 0.218 101 P C -0.086 177.247 177.300 0.055 0.000 1.149 101 P CA 0.905 64.019 63.100 0.022 0.000 0.817 101 P CB 0.186 31.876 31.700 -0.017 0.000 0.785 102 Q N -0.072 119.787 119.800 0.098 0.000 2.394 102 Q HA 0.272 4.611 4.340 -0.001 0.000 0.248 102 Q C -0.246 175.863 176.000 0.182 0.000 0.992 102 Q CA -0.165 55.701 55.803 0.106 0.000 0.888 102 Q CB 0.458 29.234 28.738 0.064 0.000 1.257 102 Q HN -0.134 nan 8.270 nan 0.000 0.462 103 V N 2.953 122.934 119.914 0.111 0.000 2.406 103 V HA 0.150 4.270 4.120 -0.001 0.000 0.272 103 V C -0.913 175.260 176.094 0.132 0.000 1.043 103 V CA -0.387 61.995 62.300 0.137 0.000 0.915 103 V CB -0.077 31.804 31.823 0.097 0.000 0.988 103 V HN 0.576 nan 8.190 nan 0.000 0.466 104 Y N 5.390 125.687 120.300 -0.005 0.000 2.327 104 Y HA 0.558 5.108 4.550 -0.001 0.000 0.336 104 Y C 0.365 176.225 175.900 -0.066 0.000 1.035 104 Y CA -0.676 57.419 58.100 -0.008 0.000 1.165 104 Y CB 1.193 39.664 38.460 0.018 0.000 1.181 104 Y HN 0.439 nan 8.280 nan 0.000 0.494 105 I N 3.556 124.110 120.570 -0.026 0.000 2.410 105 I HA 0.494 4.664 4.170 -0.001 0.000 0.286 105 I C -0.381 175.662 176.117 -0.124 0.000 1.009 105 I CA -1.047 60.130 61.300 -0.205 0.000 1.111 105 I CB 1.533 39.334 38.000 -0.333 0.000 1.262 105 I HN 0.620 nan 8.210 nan 0.000 0.443 106 A N 5.396 128.120 122.820 -0.161 0.000 2.302 106 A HA 0.305 4.625 4.320 -0.001 0.000 0.295 106 A C -0.238 177.255 177.584 -0.152 0.000 1.235 106 A CA -0.290 51.691 52.037 -0.093 0.000 0.876 106 A CB 0.504 19.382 19.000 -0.202 0.000 1.133 106 A HN 0.865 nan 8.150 nan 0.000 0.533 107 C N 5.719 125.028 119.300 0.016 0.000 2.227 107 C HA 0.516 4.976 4.460 -0.001 0.000 0.333 107 C C 0.038 175.066 174.990 0.062 0.000 1.145 107 C CA -0.648 58.411 59.018 0.069 0.000 1.643 107 C CB -2.041 25.773 27.740 0.124 0.000 2.185 107 C HN 0.676 nan 8.230 nan 0.000 0.497 108 L N 6.770 127.959 121.223 -0.057 0.000 2.270 108 L HA 0.360 4.700 4.340 -0.001 0.000 0.286 108 L C 0.875 177.759 176.870 0.023 0.000 1.059 108 L CA 0.322 55.103 54.840 -0.098 0.000 0.839 108 L CB 0.409 42.322 42.059 -0.244 0.000 1.221 108 L HN 0.715 nan 8.230 nan 0.000 0.431 109 E N 1.689 121.946 120.200 0.096 0.000 2.489 109 E HA 0.190 4.539 4.350 -0.001 0.000 0.204 109 E C 0.894 177.498 176.600 0.007 0.000 1.006 109 E CA -0.114 56.321 56.400 0.059 0.000 0.936 109 E CB 1.173 30.924 29.700 0.084 0.000 1.002 109 E HN 0.785 nan 8.360 nan 0.000 0.488 110 G N -0.479 108.337 108.800 0.027 0.000 3.086 110 G HA2 0.259 4.219 3.960 -0.001 0.000 0.282 110 G HA3 0.259 4.219 3.960 -0.001 0.000 0.282 110 G C -1.299 173.512 174.900 -0.147 0.000 1.343 110 G CA -0.881 44.163 45.100 -0.094 0.000 0.895 110 G HN 0.055 nan 8.290 nan 0.000 0.557 111 H N -0.447 118.511 119.070 -0.187 0.000 3.001 111 H HA 0.368 4.924 4.556 -0.000 0.000 0.334 111 H C -0.068 175.305 175.328 0.075 0.000 1.034 111 H CA 1.083 57.031 56.048 -0.166 0.000 1.420 111 H CB 0.664 30.144 29.762 -0.469 0.000 1.405 111 H HN 0.240 nan 8.280 nan 0.000 0.593 112 T N 4.015 118.676 114.554 0.178 0.000 3.068 112 T HA 0.407 4.756 4.350 -0.001 0.000 0.364 112 T C -0.711 174.082 174.700 0.155 0.000 1.161 112 T CA -0.750 61.462 62.100 0.186 0.000 1.155 112 T CB -0.273 68.593 68.868 -0.002 0.000 1.060 112 T HN 0.495 nan 8.240 nan 0.000 0.513 113 V N -0.199 119.837 119.914 0.203 0.000 2.962 113 V HA 1.046 5.165 4.120 -0.001 0.000 0.313 113 V C 0.786 176.975 176.094 0.158 0.000 1.099 113 V CA -0.034 62.358 62.300 0.153 0.000 0.971 113 V CB 1.095 33.002 31.823 0.140 0.000 1.028 113 V HN 0.953 nan 8.190 nan 0.000 0.430 114 G N 2.461 111.334 108.800 0.122 0.000 2.614 114 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.303 114 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.303 114 G C 1.084 176.087 174.900 0.172 0.000 1.270 114 G CA 0.775 45.950 45.100 0.124 0.000 0.988 114 G HN 2.275 nan 8.290 nan 0.000 0.551 115 G N 0.295 109.228 108.800 0.221 0.000 2.532 115 G HA2 0.130 4.090 3.960 -0.001 0.000 0.222 115 G HA3 0.130 4.090 3.960 -0.001 0.000 0.222 115 G C 1.811 176.944 174.900 0.388 0.000 1.102 115 G CA 2.042 47.368 45.100 0.376 0.000 0.742 115 G HN 1.769 nan 8.290 nan 0.000 0.577 116 G N 0.595 109.593 108.800 0.330 0.000 2.402 116 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.216 116 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.216 116 G C 1.665 176.745 174.900 0.300 0.000 1.162 116 G CA 0.948 46.264 45.100 0.360 0.000 0.777 116 G HN 0.416 nan 8.290 nan 0.000 0.539 117 L N 0.641 121.976 121.223 0.187 0.000 2.156 117 L HA 0.275 4.615 4.340 -0.001 0.000 0.208 117 L C 1.482 178.400 176.870 0.080 0.000 1.095 117 L CA 0.587 55.480 54.840 0.088 0.000 0.770 117 L CB -0.504 41.591 42.059 0.060 0.000 0.914 117 L HN 0.257 nan 8.230 nan 0.000 0.439 121 L N 0.628 121.844 121.223 -0.012 0.000 2.131 121 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 121 L C 2.811 179.675 176.870 -0.010 0.000 1.092 121 L CA 1.479 56.310 54.840 -0.015 0.000 0.759 121 L CB -0.309 41.748 42.059 -0.003 0.000 0.903 121 L HN 0.542 nan 8.230 nan 0.000 0.435 122 A N -1.363 121.459 122.820 0.004 0.000 2.168 122 A HA -0.052 4.268 4.320 -0.001 0.000 0.215 122 A C 1.224 178.799 177.584 -0.015 0.000 1.152 122 A CA 0.180 52.211 52.037 -0.009 0.000 0.716 122 A CB -0.693 18.306 19.000 -0.002 0.000 0.794 122 A HN 0.436 nan 8.150 nan 0.000 0.465 123 C N 0.383 119.693 119.300 0.017 0.000 2.595 123 C HA 0.215 4.675 4.460 -0.001 0.000 0.384 123 C C 1.393 176.387 174.990 0.007 0.000 1.289 123 C CA -0.498 58.548 59.018 0.047 0.000 2.372 123 C CB 0.412 28.203 27.740 0.086 0.000 2.593 123 C HN 0.606 nan 8.230 nan 0.000 0.639 124 D N 0.326 120.744 120.400 0.030 0.000 2.149 124 D HA 0.050 4.690 4.640 -0.001 0.000 0.201 124 D C 0.258 176.529 176.300 -0.049 0.000 0.972 124 D CA 1.343 55.346 54.000 0.004 0.000 0.835 124 D CB 0.160 40.986 40.800 0.043 0.000 0.966 124 D HN 0.430 nan 8.370 nan 0.000 0.476 125 L N -0.578 120.568 121.223 -0.128 0.000 2.376 125 L HA 0.516 4.856 4.340 -0.001 0.000 0.258 125 L C -0.439 176.210 176.870 -0.368 0.000 1.013 125 L CA -0.849 53.831 54.840 -0.267 0.000 0.822 125 L CB 2.593 44.379 42.059 -0.456 0.000 1.388 125 L HN -0.393 nan 8.230 nan 0.000 0.413 126 R N 1.091 121.379 120.500 -0.353 0.000 2.502 126 R HA 0.620 4.960 4.340 -0.001 0.000 0.298 126 R C -1.534 174.709 176.300 -0.095 0.000 1.018 126 R CA -0.455 55.476 56.100 -0.282 0.000 0.899 126 R CB 1.821 32.017 30.300 -0.174 0.000 1.181 126 R HN 0.225 nan 8.270 nan 0.000 0.444 130 D N -0.509 119.887 120.400 -0.006 0.000 2.384 130 D HA -0.062 4.577 4.640 -0.001 0.000 0.222 130 D C 0.872 177.152 176.300 -0.033 0.000 0.976 130 D CA 1.304 55.289 54.000 -0.025 0.000 0.915 130 D CB 0.402 41.195 40.800 -0.012 0.000 0.896 130 D HN 0.570 nan 8.370 nan 0.000 0.523 131 E N -0.756 119.422 120.200 -0.037 0.000 3.105 131 E HA 0.383 4.732 4.350 -0.001 0.000 0.198 131 E C 0.697 177.241 176.600 -0.094 0.000 0.976 131 E CA -0.096 56.272 56.400 -0.053 0.000 1.219 131 E CB 1.056 30.736 29.700 -0.033 0.000 1.081 131 E HN 0.299 nan 8.360 nan 0.000 0.464 132 A N 1.074 123.828 122.820 -0.109 0.000 2.119 132 A HA 0.342 4.662 4.320 -0.001 0.000 0.216 132 A C 1.336 178.716 177.584 -0.340 0.000 1.152 132 A CA 1.220 53.158 52.037 -0.166 0.000 0.708 132 A CB -0.078 18.856 19.000 -0.111 0.000 0.805 132 A HN 0.449 nan 8.150 nan 0.000 0.460 133 G N -0.830 107.791 108.800 -0.298 0.000 2.501 133 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.213 133 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.213 133 G C -0.669 174.134 174.900 -0.162 0.000 1.158 133 G CA -0.174 44.678 45.100 -0.412 0.000 1.079 133 G HN 0.331 nan 8.290 nan 0.000 0.586 134 K N -0.013 120.396 120.400 0.015 0.000 2.139 134 K HA 0.827 5.147 4.320 -0.001 0.000 0.243 134 K C -0.436 176.208 176.600 0.074 0.000 0.983 134 K CA -0.650 55.703 56.287 0.110 0.000 0.890 134 K CB 2.025 34.638 32.500 0.188 0.000 1.090 134 K HN 0.870 nan 8.250 nan 0.000 0.445 135 I N -0.410 120.186 120.570 0.042 0.000 2.680 135 I HA 0.552 4.721 4.170 -0.001 0.000 0.291 135 I C -0.661 175.472 176.117 0.028 0.000 1.244 135 I CA 0.028 61.346 61.300 0.028 0.000 1.042 135 I CB 1.786 39.778 38.000 -0.014 0.000 1.277 135 I HN 0.769 nan 8.210 nan 0.000 0.423 136 G N 6.210 115.034 108.800 0.040 0.000 2.344 136 G HA2 0.304 4.264 3.960 -0.001 0.000 0.282 136 G HA3 0.304 4.264 3.960 -0.001 0.000 0.282 136 G C -2.180 172.749 174.900 0.049 0.000 1.281 136 G CA -0.842 44.279 45.100 0.035 0.000 0.877 136 G HN 0.545 nan 8.290 nan 0.000 0.494 137 L N 1.740 122.989 121.223 0.044 0.000 2.454 137 L HA 0.390 4.729 4.340 -0.001 0.000 0.258 137 L C -1.851 175.046 176.870 0.045 0.000 1.025 137 L CA -1.564 53.307 54.840 0.051 0.000 0.901 137 L CB 2.647 44.734 42.059 0.046 0.000 1.210 137 L HN 0.423 nan 8.230 nan 0.000 0.457 138 P HA 0.079 nan 4.420 nan 0.000 0.257 138 P C 0.633 177.956 177.300 0.039 0.000 1.325 138 P CA 0.064 63.188 63.100 0.040 0.000 0.850 138 P CB 0.637 32.361 31.700 0.040 0.000 1.324 139 E N 0.197 120.424 120.200 0.045 0.000 2.187 139 E HA -0.159 4.190 4.350 -0.001 0.000 0.199 139 E C 1.944 178.565 176.600 0.036 0.000 1.004 139 E CA 1.007 57.434 56.400 0.045 0.000 0.813 139 E CB -1.154 28.577 29.700 0.052 0.000 0.736 139 E HN 0.051 nan 8.360 nan 0.000 0.468 140 V N 0.831 120.764 119.914 0.032 0.000 2.469 140 V HA -0.268 3.852 4.120 -0.001 0.000 0.251 140 V C 1.979 178.087 176.094 0.023 0.000 1.064 140 V CA 2.265 64.581 62.300 0.026 0.000 1.066 140 V CB -0.505 31.332 31.823 0.024 0.000 0.667 140 V HN 0.483 nan 8.190 nan 0.000 0.461 141 S N -1.021 114.693 115.700 0.023 0.000 2.595 141 S HA 0.007 4.477 4.470 -0.001 0.000 0.235 141 S C 1.507 176.118 174.600 0.019 0.000 0.974 141 S CA 1.386 59.598 58.200 0.019 0.000 0.942 141 S CB -0.364 62.848 63.200 0.019 0.000 0.766 141 S HN 0.613 nan 8.310 nan 0.000 0.536 142 L N 0.027 121.263 121.223 0.022 0.000 2.731 142 L HA 0.412 4.751 4.340 -0.001 0.000 0.240 142 L C 1.675 178.559 176.870 0.022 0.000 1.120 142 L CA 0.314 55.167 54.840 0.022 0.000 0.913 142 L CB 0.107 42.182 42.059 0.027 0.000 1.213 142 L HN 0.525 nan 8.230 nan 0.000 0.515 143 G N 0.992 109.805 108.800 0.022 0.000 2.141 143 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.231 143 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.231 143 G C 0.079 174.994 174.900 0.025 0.000 0.984 143 G CA 0.150 45.263 45.100 0.021 0.000 0.660 143 G HN 0.245 nan 8.290 nan 0.000 0.525 144 V N -2.597 117.335 119.914 0.030 0.000 3.156 144 V HA 0.961 5.081 4.120 -0.001 0.000 0.310 144 V C 0.136 176.252 176.094 0.036 0.000 1.234 144 V CA -0.750 61.572 62.300 0.036 0.000 1.065 144 V CB 1.749 33.600 31.823 0.047 0.000 1.088 144 V HN 1.233 nan 8.190 nan 0.000 0.451 145 L N -0.829 120.417 121.223 0.038 0.000 2.271 145 L HA 1.038 5.377 4.340 -0.001 0.000 0.265 145 L C 0.475 177.371 176.870 0.044 0.000 1.013 145 L CA -0.695 54.167 54.840 0.036 0.000 0.820 145 L CB 0.941 43.017 42.059 0.028 0.000 1.352 145 L HN 1.081 nan 8.230 nan 0.000 0.443 146 A N 0.293 123.138 122.820 0.042 0.000 2.899 146 A HA 0.451 4.771 4.320 -0.001 0.000 0.287 146 A C 1.185 178.790 177.584 0.035 0.000 1.715 146 A CA 0.232 52.298 52.037 0.048 0.000 1.393 146 A CB -1.603 17.425 19.000 0.046 0.000 1.070 146 A HN 1.047 nan 8.150 nan 0.000 0.587 147 G N 0.557 109.379 108.800 0.037 0.000 2.848 147 G HA2 0.097 4.057 3.960 -0.001 0.000 0.208 147 G HA3 0.097 4.057 3.960 -0.001 0.000 0.208 147 G C 0.869 175.760 174.900 -0.015 0.000 1.152 147 G CA 1.085 46.194 45.100 0.015 0.000 0.789 147 G HN 0.660 nan 8.290 nan 0.000 0.531 148 T N -1.118 113.430 114.554 -0.010 0.000 3.278 148 T HA 0.468 4.817 4.350 -0.001 0.000 0.246 148 T C 1.455 176.131 174.700 -0.041 0.000 1.281 148 T CA 0.649 62.713 62.100 -0.059 0.000 1.281 148 T CB -0.754 68.065 68.868 -0.081 0.000 1.064 148 T HN 0.904 nan 8.240 nan 0.000 0.628 149 G N 0.510 109.290 108.800 -0.033 0.000 2.225 149 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 149 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 149 G C 1.315 176.213 174.900 -0.003 0.000 0.988 149 G CA 0.141 45.226 45.100 -0.025 0.000 0.625 149 G HN 0.944 nan 8.290 nan 0.000 0.527 150 G N 0.736 109.544 108.800 0.013 0.000 2.553 150 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 150 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 150 G C 2.071 176.983 174.900 0.020 0.000 1.195 150 G CA 3.257 48.371 45.100 0.024 0.000 0.779 150 G HN 1.671 nan 8.290 nan 0.000 0.577 151 T N -1.812 112.753 114.554 0.018 0.000 2.788 151 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 151 T C 2.247 176.958 174.700 0.018 0.000 1.044 151 T CA 1.846 63.958 62.100 0.020 0.000 1.139 151 T CB -0.186 68.693 68.868 0.018 0.000 0.867 151 T HN 0.246 nan 8.240 nan 0.000 0.454 152 Q N 0.857 120.662 119.800 0.008 0.000 2.123 152 Q HA 0.191 4.530 4.340 -0.001 0.000 0.196 152 Q C 2.665 178.669 176.000 0.007 0.000 0.958 152 Q CA 1.003 56.809 55.803 0.005 0.000 0.841 152 Q CB -0.323 28.410 28.738 -0.008 0.000 0.915 152 Q HN 0.598 nan 8.270 nan 0.000 0.455 153 R N 0.148 120.649 120.500 0.002 0.000 2.115 153 R HA -0.048 4.292 4.340 -0.001 0.000 0.226 153 R C 2.255 178.559 176.300 0.006 0.000 1.100 153 R CA 0.560 56.660 56.100 -0.000 0.000 0.980 153 R CB -0.249 30.047 30.300 -0.006 0.000 0.875 153 R HN 0.103 nan 8.270 nan 0.000 0.445 154 L N 0.732 121.962 121.223 0.011 0.000 2.027 154 L HA -0.046 4.293 4.340 -0.001 0.000 0.206 154 L C 2.284 179.166 176.870 0.020 0.000 1.074 154 L CA 1.775 56.621 54.840 0.011 0.000 0.745 154 L CB -0.608 41.459 42.059 0.015 0.000 0.898 154 L HN 0.086 nan 8.230 nan 0.000 0.433 155 A N -0.313 122.528 122.820 0.036 0.000 1.883 155 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 155 A C 2.412 180.035 177.584 0.064 0.000 1.186 155 A CA 2.051 54.128 52.037 0.066 0.000 0.624 155 A CB -0.579 18.474 19.000 0.090 0.000 0.822 155 A HN 0.502 nan 8.150 nan 0.000 0.444 156 R N -1.419 119.107 120.500 0.044 0.000 2.115 156 R HA -0.012 4.328 4.340 -0.001 0.000 0.230 156 R C 2.053 178.366 176.300 0.021 0.000 1.111 156 R CA 1.203 57.324 56.100 0.036 0.000 0.976 156 R CB -0.358 29.954 30.300 0.019 0.000 0.870 156 R HN 0.504 nan 8.270 nan 0.000 0.445 157 L N 0.848 122.077 121.223 0.010 0.000 2.084 157 L HA 0.039 4.378 4.340 -0.001 0.000 0.202 157 L C 1.805 178.671 176.870 -0.007 0.000 1.074 157 L CA 1.559 56.399 54.840 -0.001 0.000 0.757 157 L CB 0.016 42.071 42.059 -0.008 0.000 0.918 157 L HN 0.177 nan 8.230 nan 0.000 0.444 158 I N -2.972 117.592 120.570 -0.009 0.000 4.018 158 I HA 0.578 4.748 4.170 -0.001 0.000 0.337 158 I C 0.544 176.636 176.117 -0.042 0.000 1.327 158 I CA 0.135 61.421 61.300 -0.024 0.000 1.100 158 I CB -0.110 37.874 38.000 -0.026 0.000 1.025 158 I HN 0.238 nan 8.210 nan 0.000 0.396 159 G N 1.818 110.600 108.800 -0.030 0.000 2.906 159 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.686 159 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.686 159 G C -0.155 174.704 174.900 -0.067 0.000 1.170 159 G CA -0.202 44.848 45.100 -0.084 0.000 0.775 159 G HN 0.454 nan 8.290 nan 0.000 0.630 160 Y N 0.803 121.099 120.300 -0.006 0.000 2.224 160 Y HA 0.106 4.656 4.550 -0.001 0.000 0.289 160 Y C 2.732 178.629 175.900 -0.004 0.000 1.146 160 Y CA 2.158 60.255 58.100 -0.005 0.000 1.182 160 Y CB -0.822 37.634 38.460 -0.006 0.000 0.983 160 Y HN 0.716 nan 8.280 nan 0.000 0.524 161 S N 0.444 115.955 115.700 -0.315 0.000 2.357 161 S HA -0.120 4.349 4.470 -0.001 0.000 0.221 161 S C 2.104 176.658 174.600 -0.076 0.000 1.031 161 S CA 1.099 59.217 58.200 -0.136 0.000 0.982 161 S CB -0.227 62.819 63.200 -0.258 0.000 0.853 161 S HN 0.559 nan 8.310 nan 0.000 0.458 162 R N 0.608 121.041 120.500 -0.112 0.000 2.096 162 R HA 0.013 4.353 4.340 -0.001 0.000 0.235 162 R C 2.559 178.844 176.300 -0.025 0.000 1.127 162 R CA 1.275 57.338 56.100 -0.062 0.000 0.968 162 R CB -0.501 29.757 30.300 -0.071 0.000 0.861 162 R HN 0.472 nan 8.270 nan 0.000 0.440 163 A N 1.209 124.023 122.820 -0.010 0.000 1.930 163 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 163 A C 2.120 179.720 177.584 0.027 0.000 1.175 163 A CA 0.832 52.877 52.037 0.014 0.000 0.627 163 A CB -0.427 18.593 19.000 0.032 0.000 0.815 163 A HN 0.309 nan 8.150 nan 0.000 0.443 164 L N -0.066 121.181 121.223 0.040 0.000 2.046 164 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 164 L C 1.310 178.197 176.870 0.027 0.000 1.077 164 L CA 1.532 56.399 54.840 0.045 0.000 0.747 164 L CB -0.346 41.755 42.059 0.070 0.000 0.896 164 L HN 0.494 nan 8.230 nan 0.000 0.432 168 I N 0.677 121.260 120.570 0.022 0.000 2.676 168 I HA 0.034 4.204 4.170 -0.001 0.000 0.259 168 I C 2.046 178.174 176.117 0.017 0.000 1.194 168 I CA 1.727 63.038 61.300 0.020 0.000 1.473 168 I CB -0.388 37.624 38.000 0.019 0.000 1.096 168 I HN 0.053 nan 8.210 nan 0.000 0.443 169 T N -2.533 112.031 114.554 0.016 0.000 3.037 169 T HA 0.356 4.706 4.350 -0.001 0.000 0.252 169 T C 1.725 176.435 174.700 0.016 0.000 1.073 169 T CA 0.528 62.637 62.100 0.014 0.000 1.091 169 T CB 0.105 68.980 68.868 0.011 0.000 0.935 169 T HN 0.650 nan 8.240 nan 0.000 0.488 170 G N 1.724 110.536 108.800 0.019 0.000 2.155 170 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 170 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 170 G C -0.149 174.764 174.900 0.021 0.000 0.983 170 G CA 0.136 45.250 45.100 0.023 0.000 0.676 170 G HN 0.606 nan 8.290 nan 0.000 0.528 171 E N 1.389 121.599 120.200 0.017 0.000 2.384 171 E HA 0.368 4.717 4.350 -0.001 0.000 0.266 171 E C 1.061 177.672 176.600 0.018 0.000 1.012 171 E CA 0.827 57.236 56.400 0.015 0.000 0.901 171 E CB 0.905 30.611 29.700 0.010 0.000 0.967 171 E HN 0.599 nan 8.360 nan 0.000 0.435 172 T N -0.155 114.411 114.554 0.020 0.000 2.943 172 T HA 0.744 5.093 4.350 -0.001 0.000 0.284 172 T C 0.664 175.374 174.700 0.017 0.000 1.015 172 T CA -0.906 61.208 62.100 0.024 0.000 1.042 172 T CB 0.864 69.754 68.868 0.038 0.000 1.055 172 T HN 0.474 nan 8.240 nan 0.000 0.500 173 I N -1.308 119.269 120.570 0.012 0.000 3.206 173 I HA 0.730 4.900 4.170 -0.001 0.000 0.313 173 I C 0.234 176.349 176.117 -0.003 0.000 1.103 173 I CA -1.295 60.006 61.300 0.002 0.000 0.985 173 I CB 2.119 40.114 38.000 -0.007 0.000 1.240 173 I HN 0.851 nan 8.210 nan 0.000 0.464 174 T N -0.947 113.599 114.554 -0.013 0.000 2.816 174 T HA 0.421 4.770 4.350 -0.001 0.000 0.282 174 T C -2.019 172.658 174.700 -0.037 0.000 0.993 174 T CA -1.380 60.706 62.100 -0.024 0.000 0.994 174 T CB 1.089 69.943 68.868 -0.023 0.000 1.025 174 T HN 0.494 nan 8.240 nan 0.000 0.529 175 P HA -0.042 nan 4.420 nan 0.000 0.216 175 P C 1.611 178.875 177.300 -0.060 0.000 1.153 175 P CA 0.920 63.983 63.100 -0.061 0.000 0.848 175 P CB 0.014 31.672 31.700 -0.069 0.000 0.787 176 Q N -0.092 119.677 119.800 -0.051 0.000 2.084 176 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 176 Q C 2.036 178.010 176.000 -0.044 0.000 0.978 176 Q CA 1.612 57.386 55.803 -0.049 0.000 0.844 176 Q CB -0.884 27.831 28.738 -0.038 0.000 0.898 176 Q HN 0.406 nan 8.270 nan 0.000 0.426 177 E N -0.133 120.045 120.200 -0.037 0.000 2.150 177 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 177 E C 1.877 178.456 176.600 -0.036 0.000 0.985 177 E CA 0.772 57.153 56.400 -0.032 0.000 0.814 177 E CB -0.137 29.548 29.700 -0.025 0.000 0.752 177 E HN 0.390 nan 8.360 nan 0.000 0.466 178 A N 1.122 123.918 122.820 -0.041 0.000 1.902 178 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 178 A C 2.148 179.702 177.584 -0.050 0.000 1.181 178 A CA 0.975 52.985 52.037 -0.044 0.000 0.623 178 A CB -0.510 18.459 19.000 -0.051 0.000 0.818 178 A HN 0.231 nan 8.150 nan 0.000 0.443 179 L N 0.072 121.259 121.223 -0.059 0.000 2.046 179 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 179 L C 2.277 179.117 176.870 -0.051 0.000 1.077 179 L CA 2.646 57.447 54.840 -0.065 0.000 0.747 179 L CB -0.564 41.446 42.059 -0.083 0.000 0.896 179 L HN 0.608 nan 8.230 nan 0.000 0.432 180 E N -0.184 119.989 120.200 -0.045 0.000 2.110 180 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 180 E C 1.989 178.568 176.600 -0.034 0.000 0.988 180 E CA 1.643 58.021 56.400 -0.037 0.000 0.804 180 E CB -0.235 29.445 29.700 -0.033 0.000 0.745 180 E HN 0.743 nan 8.360 nan 0.000 0.458 181 I N -3.905 116.644 120.570 -0.035 0.000 3.812 181 I HA 0.390 4.559 4.170 -0.001 0.000 0.320 181 I C 1.146 177.243 176.117 -0.033 0.000 1.276 181 I CA 0.506 61.785 61.300 -0.034 0.000 1.164 181 I CB 0.275 38.255 38.000 -0.033 0.000 1.009 181 I HN 0.186 nan 8.210 nan 0.000 0.431 182 G N 2.128 110.907 108.800 -0.034 0.000 2.143 182 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.248 182 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.248 182 G C 0.679 175.559 174.900 -0.032 0.000 0.991 182 G CA 0.486 45.568 45.100 -0.030 0.000 0.689 182 G HN 0.489 nan 8.290 nan 0.000 0.522 183 L N -0.364 120.837 121.223 -0.037 0.000 2.156 183 L HA 0.254 4.593 4.340 -0.001 0.000 0.208 183 L C 1.528 178.367 176.870 -0.050 0.000 1.095 183 L CA 1.866 56.682 54.840 -0.039 0.000 0.770 183 L CB -0.002 42.034 42.059 -0.039 0.000 0.914 183 L HN 0.561 nan 8.230 nan 0.000 0.439 184 V N -4.964 114.918 119.914 -0.053 0.000 3.074 184 V HA 0.394 4.513 4.120 -0.001 0.000 0.314 184 V C 0.312 176.383 176.094 -0.039 0.000 1.117 184 V CA -0.938 61.328 62.300 -0.056 0.000 1.014 184 V CB 1.611 33.391 31.823 -0.072 0.000 1.057 184 V HN 0.033 nan 8.190 nan 0.000 0.438 185 N N 0.903 119.605 118.700 0.003 0.000 2.409 185 N HA 0.174 4.914 4.740 -0.001 0.000 0.174 185 N C 0.130 175.604 175.510 -0.060 0.000 1.037 185 N CA 0.361 53.430 53.050 0.032 0.000 0.898 185 N CB 0.315 38.889 38.487 0.146 0.000 1.010 185 N HN 0.576 nan 8.380 nan 0.000 0.445 186 R N 0.067 120.484 120.500 -0.139 0.000 2.764 186 R HA 0.493 4.833 4.340 -0.001 0.000 0.270 186 R C -1.320 174.658 176.300 -0.537 0.000 1.014 186 R CA -0.591 55.197 56.100 -0.520 0.000 0.904 186 R CB 2.125 31.703 30.300 -1.202 0.000 1.236 186 R HN -0.273 nan 8.270 nan 0.000 0.466 187 V N 2.789 122.319 119.914 -0.641 0.000 2.488 187 V HA 0.470 4.589 4.120 -0.001 0.000 0.293 187 V C -1.226 174.623 176.094 -0.409 0.000 1.027 187 V CA -0.618 61.440 62.300 -0.404 0.000 0.862 187 V CB 1.348 33.049 31.823 -0.202 0.000 1.008 187 V HN 0.491 nan 8.190 nan 0.000 0.428 188 F N 4.801 124.712 119.950 -0.066 0.000 2.523 188 F HA 0.670 5.197 4.527 -0.001 0.000 0.329 188 F C -2.211 173.564 175.800 -0.041 0.000 1.061 188 F CA -3.042 54.919 58.000 -0.064 0.000 0.967 188 F CB 1.194 40.151 39.000 -0.071 0.000 1.218 188 F HN 0.240 nan 8.300 nan 0.000 0.480 189 P HA 0.034 nan 4.420 nan 0.000 0.267 189 P C 0.292 177.640 177.300 0.080 0.000 1.205 189 P CA 0.236 63.388 63.100 0.086 0.000 0.765 189 P CB 0.745 32.479 31.700 0.056 0.000 0.828 190 Q N 5.242 125.073 119.800 0.051 0.000 2.028 190 Q HA -0.309 4.031 4.340 -0.001 0.000 0.213 190 Q C 2.034 178.056 176.000 0.036 0.000 1.017 190 Q CA 2.999 58.826 55.803 0.040 0.000 0.875 190 Q CB -1.358 27.390 28.738 0.016 0.000 0.962 190 Q HN 0.531 nan 8.270 nan 0.000 0.413 191 A N 0.262 123.095 122.820 0.022 0.000 2.042 191 A HA -0.224 4.096 4.320 -0.001 0.000 0.222 191 A C 1.361 178.946 177.584 0.002 0.000 1.167 191 A CA 2.031 54.076 52.037 0.012 0.000 0.649 191 A CB -0.671 18.333 19.000 0.006 0.000 0.809 191 A HN 0.693 nan 8.150 nan 0.000 0.457 192 E N -1.713 118.485 120.200 -0.003 0.000 2.651 192 E HA 0.150 4.500 4.350 -0.001 0.000 0.208 192 E C 0.708 177.255 176.600 -0.089 0.000 0.997 192 E CA 0.370 56.740 56.400 -0.050 0.000 1.020 192 E CB -0.301 29.355 29.700 -0.074 0.000 1.052 192 E HN 0.290 nan 8.360 nan 0.000 0.465 193 T N 1.512 116.071 114.554 0.009 0.000 2.708 193 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 193 T C 1.827 176.546 174.700 0.033 0.000 1.037 193 T CA 1.109 63.261 62.100 0.087 0.000 1.146 193 T CB -0.060 68.909 68.868 0.169 0.000 0.865 193 T HN 0.214 nan 8.240 nan 0.000 0.435 194 R N 0.669 121.186 120.500 0.028 0.000 2.075 194 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 194 R C 2.606 178.897 176.300 -0.015 0.000 1.126 194 R CA 1.379 57.495 56.100 0.028 0.000 0.963 194 R CB -0.257 30.058 30.300 0.024 0.000 0.858 194 R HN 0.553 nan 8.270 nan 0.000 0.435 195 E N 1.071 121.237 120.200 -0.057 0.000 2.038 195 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 195 E C 2.003 178.514 176.600 -0.147 0.000 1.000 195 E CA 1.310 57.661 56.400 -0.082 0.000 0.803 195 E CB 0.081 29.730 29.700 -0.085 0.000 0.750 195 E HN 0.230 nan 8.360 nan 0.000 0.448 196 R N -0.380 119.929 120.500 -0.319 0.000 2.115 196 R HA -0.051 4.288 4.340 -0.001 0.000 0.230 196 R C 2.430 178.494 176.300 -0.393 0.000 1.111 196 R CA 1.578 57.337 56.100 -0.569 0.000 0.976 196 R CB -0.189 29.305 30.300 -1.342 0.000 0.870 196 R HN 0.210 nan 8.270 nan 0.000 0.445 197 T N 0.486 114.945 114.554 -0.158 0.000 2.777 197 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 197 T C 1.715 176.549 174.700 0.224 0.000 1.040 197 T CA 1.079 63.324 62.100 0.242 0.000 1.141 197 T CB -0.055 69.018 68.868 0.342 0.000 0.868 197 T HN 0.253 nan 8.240 nan 0.000 0.444 198 R N 0.747 121.308 120.500 0.102 0.000 2.148 198 R HA -0.020 4.320 4.340 -0.001 0.000 0.227 198 R C 2.499 178.853 176.300 0.090 0.000 1.103 198 R CA 1.054 57.210 56.100 0.094 0.000 0.983 198 R CB -0.094 30.234 30.300 0.047 0.000 0.874 198 R HN 0.542 nan 8.270 nan 0.000 0.451 199 E N 0.059 120.292 120.200 0.055 0.000 2.047 199 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 199 E C 1.599 178.261 176.600 0.104 0.000 0.987 199 E CA 0.953 57.377 56.400 0.040 0.000 0.799 199 E CB -0.116 29.570 29.700 -0.023 0.000 0.752 199 E HN 0.313 nan 8.360 nan 0.000 0.449 200 Y N 0.906 121.237 120.300 0.050 0.000 2.097 200 Y HA -0.248 4.301 4.550 -0.001 0.000 0.282 200 Y C 2.153 178.131 175.900 0.130 0.000 1.152 200 Y CA 2.085 60.261 58.100 0.127 0.000 1.136 200 Y CB -0.626 38.005 38.460 0.286 0.000 0.975 200 Y HN 0.163 nan 8.280 nan 0.000 0.498 201 A N 0.368 123.423 122.820 0.392 0.000 1.908 201 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 201 A C 2.375 180.021 177.584 0.104 0.000 1.181 201 A CA 1.951 54.131 52.037 0.238 0.000 0.627 201 A CB -0.873 18.237 19.000 0.184 0.000 0.818 201 A HN 0.558 nan 8.150 nan 0.000 0.445 202 R N -0.307 120.243 120.500 0.083 0.000 2.073 202 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 202 R C 2.183 178.494 176.300 0.019 0.000 1.134 202 R CA 1.865 57.992 56.100 0.045 0.000 0.952 202 R CB -0.248 30.075 30.300 0.039 0.000 0.850 202 R HN 0.495 nan 8.270 nan 0.000 0.433 203 K N 0.179 120.572 120.400 -0.012 0.000 2.147 203 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 203 K C 2.077 178.637 176.600 -0.067 0.000 1.049 203 K CA 1.144 57.403 56.287 -0.048 0.000 0.936 203 K CB -0.014 32.421 32.500 -0.108 0.000 0.722 203 K HN 0.230 nan 8.250 nan 0.000 0.446 204 L N -0.025 121.150 121.223 -0.080 0.000 1.988 204 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 204 L C 2.500 179.347 176.870 -0.038 0.000 1.071 204 L CA 1.178 55.975 54.840 -0.071 0.000 0.744 204 L CB -0.576 41.472 42.059 -0.018 0.000 0.893 204 L HN 0.162 nan 8.230 nan 0.000 0.433 205 A N 0.017 122.837 122.820 -0.001 0.000 2.024 205 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 205 A C 1.741 179.341 177.584 0.027 0.000 1.164 205 A CA 1.729 53.772 52.037 0.011 0.000 0.643 205 A CB -0.517 18.499 19.000 0.026 0.000 0.806 205 A HN 0.506 nan 8.150 nan 0.000 0.451 206 N N -0.185 118.539 118.700 0.041 0.000 2.322 206 N HA 0.031 4.770 4.740 -0.001 0.000 0.194 206 N C 0.654 176.277 175.510 0.188 0.000 1.126 206 N CA 0.793 53.907 53.050 0.107 0.000 0.845 206 N CB 0.207 38.754 38.487 0.100 0.000 0.976 206 N HN 0.662 nan 8.380 nan 0.000 0.475 207 S N -0.309 115.391 115.700 -0.000 0.000 2.667 207 S HA 0.632 5.102 4.470 -0.001 0.000 0.292 207 S C 0.296 174.371 174.600 -0.875 0.000 1.108 207 S CA -0.817 57.200 58.200 -0.305 0.000 0.992 207 S CB 1.058 64.100 63.200 -0.264 0.000 1.269 207 S HN 0.044 nan 8.310 nan 0.000 0.528 208 A N 1.791 123.654 122.820 -1.595 0.000 2.899 208 A HA 0.386 4.705 4.320 -0.001 0.000 0.287 208 A C 1.440 178.725 177.584 -0.498 0.000 1.715 208 A CA 0.056 51.331 52.037 -1.269 0.000 1.393 208 A CB -1.570 16.523 19.000 -1.512 0.000 1.070 208 A HN 0.972 nan 8.150 nan 0.000 0.587 209 T N -0.480 113.919 114.554 -0.259 0.000 2.929 209 T HA -0.223 4.127 4.350 -0.001 0.000 0.271 209 T C 1.584 176.281 174.700 -0.005 0.000 1.085 209 T CA 1.524 63.559 62.100 -0.108 0.000 1.125 209 T CB -0.392 68.445 68.868 -0.052 0.000 0.874 209 T HN 0.574 nan 8.240 nan 0.000 0.494 210 Y N 2.426 122.638 120.300 -0.147 0.000 2.220 210 Y HA 0.304 4.853 4.550 -0.001 0.000 0.291 210 Y C 2.745 178.559 175.900 -0.143 0.000 1.129 210 Y CA 0.175 58.207 58.100 -0.114 0.000 1.161 210 Y CB -1.171 37.239 38.460 -0.084 0.000 0.997 210 Y HN 0.334 nan 8.280 nan 0.000 0.522 211 A N -0.586 122.174 122.820 -0.100 0.000 1.873 211 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 211 A C 2.488 179.981 177.584 -0.153 0.000 1.186 211 A CA 1.940 53.848 52.037 -0.215 0.000 0.616 211 A CB -1.271 17.571 19.000 -0.263 0.000 0.823 211 A HN 0.231 nan 8.150 nan 0.000 0.442 212 V N -0.249 119.585 119.914 -0.132 0.000 2.380 212 V HA -0.244 3.875 4.120 -0.001 0.000 0.251 212 V C 2.842 178.912 176.094 -0.040 0.000 1.063 212 V CA 2.422 64.669 62.300 -0.087 0.000 1.055 212 V CB -0.706 31.067 31.823 -0.083 0.000 0.657 212 V HN 0.671 nan 8.190 nan 0.000 0.455 213 S N -0.211 115.484 115.700 -0.008 0.000 2.355 213 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 213 S C 1.815 176.413 174.600 -0.003 0.000 1.031 213 S CA 1.933 60.148 58.200 0.026 0.000 0.993 213 S CB -0.522 62.726 63.200 0.080 0.000 0.859 213 S HN 0.738 nan 8.310 nan 0.000 0.453 214 N N 0.339 119.012 118.700 -0.045 0.000 2.309 214 N HA 0.025 4.764 4.740 -0.001 0.000 0.182 214 N C 1.675 177.097 175.510 -0.147 0.000 1.018 214 N CA 1.116 54.088 53.050 -0.130 0.000 0.876 214 N CB -0.140 38.194 38.487 -0.254 0.000 0.972 214 N HN 0.416 nan 8.380 nan 0.000 0.434 215 I N 1.252 121.751 120.570 -0.118 0.000 2.286 215 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 215 I C 2.588 178.676 176.117 -0.048 0.000 1.104 215 I CA 0.857 62.099 61.300 -0.097 0.000 1.397 215 I CB -0.126 37.824 38.000 -0.084 0.000 1.072 215 I HN 0.051 nan 8.210 nan 0.000 0.417 216 K N 1.620 122.007 120.400 -0.022 0.000 2.097 216 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 216 K C 1.979 178.592 176.600 0.021 0.000 1.049 216 K CA 1.672 57.966 56.287 0.012 0.000 0.933 216 K CB -0.301 32.218 32.500 0.031 0.000 0.717 216 K HN 0.328 nan 8.250 nan 0.000 0.442 217 L N 0.249 121.477 121.223 0.009 0.000 2.095 217 L HA -0.060 4.280 4.340 -0.001 0.000 0.204 217 L C 2.700 179.639 176.870 0.114 0.000 1.080 217 L CA 0.968 55.842 54.840 0.056 0.000 0.759 217 L CB -0.564 41.513 42.059 0.030 0.000 0.914 217 L HN 0.124 nan 8.230 nan 0.000 0.439 218 A N 0.428 123.224 122.820 -0.041 0.000 1.883 218 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 218 A C 1.491 179.147 177.584 0.120 0.000 1.186 218 A CA 0.981 52.990 52.037 -0.046 0.000 0.624 218 A CB -0.577 18.322 19.000 -0.168 0.000 0.822 218 A HN 0.231 nan 8.150 nan 0.000 0.444 222 G N 1.856 110.703 108.800 0.078 0.000 2.484 222 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 222 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 222 G C 1.234 176.144 174.900 0.017 0.000 1.130 222 G CA 1.158 46.302 45.100 0.073 0.000 0.784 222 G HN 0.395 nan 8.290 nan 0.000 0.543 223 K N 0.142 120.550 120.400 0.014 0.000 2.442 223 K HA 0.055 4.374 4.320 -0.001 0.000 0.198 223 K C 0.391 176.980 176.600 -0.018 0.000 1.042 223 K CA 0.524 56.812 56.287 0.003 0.000 0.958 223 K CB 0.119 32.623 32.500 0.006 0.000 0.766 223 K HN 0.141 nan 8.250 nan 0.000 0.474 227 L N 1.499 122.723 121.223 0.002 0.000 2.013 227 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 227 L C 1.740 178.617 176.870 0.011 0.000 1.073 227 L CA 2.427 57.273 54.840 0.009 0.000 0.753 227 L CB -0.592 41.472 42.059 0.007 0.000 0.890 227 L HN 0.618 nan 8.230 nan 0.000 0.432 228 N N -0.810 117.895 118.700 0.008 0.000 2.205 228 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 228 N C 1.602 177.120 175.510 0.014 0.000 1.015 228 N CA 1.966 55.022 53.050 0.009 0.000 0.862 228 N CB 0.163 38.654 38.487 0.006 0.000 0.986 228 N HN 0.484 nan 8.380 nan 0.000 0.429 229 V N -3.031 116.891 119.914 0.013 0.000 3.565 229 V HA 0.374 4.494 4.120 -0.001 0.000 0.260 229 V C 2.235 178.353 176.094 0.040 0.000 1.231 229 V CA 0.750 63.062 62.300 0.020 0.000 1.100 229 V CB -0.265 31.561 31.823 0.005 0.000 0.807 229 V HN 0.156 nan 8.190 nan 0.000 0.454 230 A N 1.353 124.195 122.820 0.037 0.000 1.933 230 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 230 A C 2.112 179.757 177.584 0.102 0.000 1.175 230 A CA 2.105 54.184 52.037 0.071 0.000 0.628 230 A CB -0.648 18.380 19.000 0.046 0.000 0.814 230 A HN 0.563 nan 8.150 nan 0.000 0.444 231 I N -0.954 119.649 120.570 0.056 0.000 2.676 231 I HA -0.176 3.994 4.170 -0.001 0.000 0.259 231 I C 2.475 178.614 176.117 0.037 0.000 1.194 231 I CA 0.500 61.822 61.300 0.036 0.000 1.473 231 I CB -0.276 37.736 38.000 0.019 0.000 1.096 231 I HN 0.231 nan 8.210 nan 0.000 0.443 232 R N 0.176 120.710 120.500 0.057 0.000 2.073 232 R HA -0.170 4.169 4.340 -0.001 0.000 0.229 232 R C 2.222 178.572 176.300 0.083 0.000 1.120 232 R CA 1.335 57.468 56.100 0.055 0.000 0.967 232 R CB -1.045 29.287 30.300 0.054 0.000 0.862 232 R HN 0.337 nan 8.270 nan 0.000 0.436 233 Y N 2.483 122.767 120.300 -0.026 0.000 2.128 233 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 233 Y C 2.407 178.279 175.900 -0.046 0.000 1.154 233 Y CA 1.940 60.021 58.100 -0.033 0.000 1.149 233 Y CB -0.415 38.026 38.460 -0.030 0.000 0.976 233 Y HN 0.203 nan 8.280 nan 0.000 0.505 234 E N -0.531 119.620 120.200 -0.081 0.000 2.118 234 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 234 E C 2.362 178.845 176.600 -0.194 0.000 0.992 234 E CA 1.297 57.581 56.400 -0.195 0.000 0.804 234 E CB -0.684 28.968 29.700 -0.081 0.000 0.741 234 E HN 0.615 nan 8.360 nan 0.000 0.458 235 G N 0.788 109.524 108.800 -0.107 0.000 2.408 235 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 235 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 235 G C 1.445 176.276 174.900 -0.116 0.000 1.150 235 G CA 0.601 45.646 45.100 -0.092 0.000 0.776 235 G HN 0.192 nan 8.290 nan 0.000 0.542 236 E N 0.503 120.637 120.200 -0.109 0.000 2.106 236 E HA 0.014 4.364 4.350 -0.001 0.000 0.192 236 E C 2.676 179.168 176.600 -0.180 0.000 0.984 236 E CA 0.295 56.635 56.400 -0.100 0.000 0.806 236 E CB -0.373 29.300 29.700 -0.045 0.000 0.750 236 E HN 0.437 nan 8.360 nan 0.000 0.458 237 L N 0.620 121.672 121.223 -0.286 0.000 2.083 237 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 237 L C 2.652 179.305 176.870 -0.363 0.000 1.083 237 L CA 1.128 55.766 54.840 -0.338 0.000 0.752 237 L CB -0.280 41.516 42.059 -0.438 0.000 0.899 237 L HN 0.125 nan 8.230 nan 0.000 0.433 238 Q N 0.213 119.791 119.800 -0.369 0.000 2.123 238 Q HA -0.158 4.182 4.340 -0.001 0.000 0.199 238 Q C 1.952 177.622 176.000 -0.551 0.000 0.966 238 Q CA 1.397 56.878 55.803 -0.536 0.000 0.845 238 Q CB -0.001 28.429 28.738 -0.514 0.000 0.907 238 Q HN 0.357 nan 8.270 nan 0.000 0.439 239 N N -0.106 118.441 118.700 -0.254 0.000 2.166 239 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 239 N C 1.558 177.024 175.510 -0.073 0.000 1.019 239 N CA 1.145 54.161 53.050 -0.056 0.000 0.856 239 N CB -0.174 38.313 38.487 0.001 0.000 0.993 239 N HN 0.316 nan 8.380 nan 0.000 0.426 240 L N -0.058 121.067 121.223 -0.163 0.000 2.093 240 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 240 L C 1.881 178.583 176.870 -0.281 0.000 1.085 240 L CA 0.488 55.236 54.840 -0.154 0.000 0.755 240 L CB -0.213 41.745 42.059 -0.168 0.000 0.904 240 L HN 0.095 nan 8.230 nan 0.000 0.435 241 L N -1.297 119.659 121.223 -0.445 0.000 2.072 241 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 241 L C 2.172 178.950 176.870 -0.154 0.000 1.079 241 L CA 1.666 56.227 54.840 -0.464 0.000 0.752 241 L CB -0.824 40.902 42.059 -0.555 0.000 0.906 241 L HN 0.079 nan 8.230 nan 0.000 0.436 242 F N -0.126 119.757 119.950 -0.112 0.000 2.451 242 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 242 F C 2.142 177.929 175.800 -0.023 0.000 1.101 242 F CA 0.777 58.744 58.000 -0.055 0.000 1.436 242 F CB -0.584 38.387 39.000 -0.048 0.000 1.074 242 F HN 0.098 nan 8.300 nan 0.000 0.553 243 R N -0.588 120.004 120.500 0.154 0.000 2.397 243 R HA 0.139 4.478 4.340 -0.001 0.000 0.241 243 R C 0.838 177.213 176.300 0.125 0.000 0.914 243 R CA 0.143 56.314 56.100 0.119 0.000 1.071 243 R CB 0.187 30.545 30.300 0.097 0.000 1.116 243 R HN 0.159 nan 8.270 nan 0.000 0.524 244 S N -0.313 115.466 115.700 0.131 0.000 2.652 244 S HA 0.165 4.634 4.470 -0.001 0.000 0.270 244 S C 0.807 175.508 174.600 0.168 0.000 1.243 244 S CA -0.733 57.584 58.200 0.195 0.000 0.999 244 S CB 1.847 65.201 63.200 0.257 0.000 0.973 244 S HN -0.061 nan 8.310 nan 0.000 0.544 245 E N 0.826 121.129 120.200 0.171 0.000 2.072 245 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 245 E C 1.355 178.066 176.600 0.184 0.000 0.985 245 E CA 1.476 57.963 56.400 0.146 0.000 0.801 245 E CB -0.282 29.492 29.700 0.123 0.000 0.750 245 E HN 0.701 nan 8.360 nan 0.000 0.452 246 D N 0.054 120.602 120.400 0.247 0.000 2.149 246 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 246 D C 1.773 178.289 176.300 0.361 0.000 0.990 246 D CA 1.414 55.641 54.000 0.377 0.000 0.839 246 D CB -0.380 40.659 40.800 0.398 0.000 0.948 246 D HN 0.213 nan 8.370 nan 0.000 0.460 247 A N 0.857 123.814 122.820 0.229 0.000 1.908 247 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 247 A C 2.093 179.793 177.584 0.193 0.000 1.181 247 A CA 1.930 54.088 52.037 0.201 0.000 0.627 247 A CB -0.508 18.599 19.000 0.178 0.000 0.818 247 A HN 0.203 nan 8.150 nan 0.000 0.445 248 K N -0.570 119.925 120.400 0.159 0.000 2.057 248 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 248 K C 2.029 178.691 176.600 0.104 0.000 1.050 248 K CA 1.655 58.010 56.287 0.113 0.000 0.935 248 K CB -0.101 32.452 32.500 0.087 0.000 0.715 248 K HN 0.390 nan 8.250 nan 0.000 0.439 249 E N 0.034 120.304 120.200 0.117 0.000 2.150 249 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 249 E C 1.690 178.301 176.600 0.019 0.000 0.985 249 E CA 1.658 58.083 56.400 0.042 0.000 0.814 249 E CB -0.418 29.293 29.700 0.018 0.000 0.752 249 E HN 0.408 nan 8.360 nan 0.000 0.466 250 G N 0.539 109.456 108.800 0.196 0.000 2.394 250 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.215 250 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.215 250 G C 1.586 176.607 174.900 0.201 0.000 1.165 250 G CA 0.685 45.954 45.100 0.283 0.000 0.784 250 G HN 0.296 nan 8.290 nan 0.000 0.535 251 L N 0.832 122.157 121.223 0.169 0.000 2.093 251 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 251 L C 3.165 180.129 176.870 0.156 0.000 1.085 251 L CA 0.995 55.922 54.840 0.146 0.000 0.755 251 L CB -0.389 41.733 42.059 0.105 0.000 0.904 251 L HN 0.175 nan 8.230 nan 0.000 0.435 252 S N 0.172 115.933 115.700 0.102 0.000 2.335 252 S HA -0.165 4.305 4.470 -0.001 0.000 0.216 252 S C 2.265 176.901 174.600 0.060 0.000 1.032 252 S CA 1.204 59.444 58.200 0.066 0.000 1.000 252 S CB -0.419 62.797 63.200 0.028 0.000 0.928 252 S HN 0.476 nan 8.310 nan 0.000 0.434 253 A N 0.961 123.798 122.820 0.028 0.000 1.971 253 A HA -0.219 4.100 4.320 -0.001 0.000 0.222 253 A C 1.933 179.551 177.584 0.056 0.000 1.182 253 A CA 2.027 54.062 52.037 -0.004 0.000 0.649 253 A CB -0.994 17.957 19.000 -0.082 0.000 0.818 253 A HN 0.541 nan 8.150 nan 0.000 0.458 254 F N 0.152 120.099 119.950 -0.005 0.000 2.113 254 F HA -0.065 4.462 4.527 -0.001 0.000 0.297 254 F C 1.889 177.692 175.800 0.005 0.000 1.103 254 F CA 1.756 59.763 58.000 0.012 0.000 1.248 254 F CB -0.143 38.880 39.000 0.038 0.000 0.999 254 F HN 0.136 nan 8.300 nan 0.000 0.475 255 L N -0.151 121.109 121.223 0.062 0.000 2.217 255 L HA -0.106 4.233 4.340 -0.001 0.000 0.211 255 L C 1.553 178.363 176.870 -0.100 0.000 1.107 255 L CA 1.220 56.033 54.840 -0.046 0.000 0.783 255 L CB -0.515 41.591 42.059 0.078 0.000 0.919 255 L HN 0.175 nan 8.230 nan 0.000 0.442 256 E N 0.407 120.567 120.200 -0.067 0.000 2.463 256 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 256 E C -0.125 176.419 176.600 -0.093 0.000 1.041 256 E CA -0.210 56.149 56.400 -0.068 0.000 0.879 256 E CB 0.262 29.938 29.700 -0.040 0.000 0.997 256 E HN 0.323 nan 8.360 nan 0.000 0.478 257 K N 1.331 121.645 120.400 -0.144 0.000 3.602 257 K HA -0.302 4.017 4.320 -0.001 0.000 0.274 257 K C -0.547 176.001 176.600 -0.086 0.000 0.864 257 K CA 0.727 56.926 56.287 -0.147 0.000 0.682 257 K CB -1.905 30.493 32.500 -0.170 0.000 1.576 257 K HN 0.216 nan 8.250 nan 0.000 0.447 258 R N 0.042 120.500 120.500 -0.069 0.000 2.744 258 R HA 0.218 4.557 4.340 -0.001 0.000 0.279 258 R C -0.794 175.459 176.300 -0.077 0.000 0.977 258 R CA -1.289 54.772 56.100 -0.066 0.000 0.906 258 R CB 1.084 31.344 30.300 -0.067 0.000 1.197 258 R HN 0.370 nan 8.270 nan 0.000 0.463 259 Q N 3.021 122.772 119.800 -0.082 0.000 2.274 259 Q HA 0.220 4.559 4.340 -0.001 0.000 0.280 259 Q C -1.833 174.037 176.000 -0.218 0.000 1.047 259 Q CA -1.488 54.246 55.803 -0.114 0.000 0.907 259 Q CB 0.302 28.989 28.738 -0.084 0.000 1.171 259 Q HN 0.409 nan 8.270 nan 0.000 0.381 260 P HA -0.008 nan 4.420 nan 0.000 0.271 260 P C -1.023 175.800 177.300 -0.794 0.000 1.216 260 P CA -0.288 62.408 63.100 -0.674 0.000 0.776 260 P CB 0.637 31.656 31.700 -1.134 0.000 0.881 261 N N 2.974 121.339 118.700 -0.558 0.000 2.678 261 N HA 0.145 4.884 4.740 -0.001 0.000 0.231 261 N C -0.716 174.653 175.510 -0.235 0.000 1.038 261 N CA -0.623 52.225 53.050 -0.337 0.000 0.932 261 N CB -0.158 38.235 38.487 -0.156 0.000 1.176 261 N HN 0.353 nan 8.380 nan 0.000 0.511 262 W N 2.614 123.929 121.300 0.026 0.000 2.137 262 W HA 0.200 4.860 4.660 -0.001 0.000 0.344 262 W C 1.206 177.740 176.519 0.026 0.000 1.286 262 W CA -0.621 56.742 57.345 0.030 0.000 1.240 262 W CB 0.863 30.340 29.460 0.028 0.000 1.141 262 W HN 0.413 nan 8.180 nan 0.000 0.579 263 K N 1.062 121.651 120.400 0.315 0.000 2.502 263 K HA 0.233 4.552 4.320 -0.001 0.000 0.211 263 K C 1.050 177.724 176.600 0.124 0.000 1.259 263 K CA 0.339 56.727 56.287 0.168 0.000 0.983 263 K CB 1.263 33.838 32.500 0.126 0.000 1.054 263 K HN 0.766 nan 8.250 nan 0.000 0.572 264 G N 2.620 111.506 108.800 0.144 0.000 2.136 264 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 264 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 264 G C 0.107 175.001 174.900 -0.010 0.000 0.989 264 G CA 0.774 45.908 45.100 0.057 0.000 0.682 264 G HN 0.416 nan 8.290 nan 0.000 0.522 265 I N 0.000 120.609 120.570 0.065 0.000 2.984 265 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 265 I CA 0.000 61.312 61.300 0.019 0.000 1.566 265 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494