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 2opm_1_A DATA FIRST_RESID 27 DATA SEQUENCE EKQDFVQHFS QIVRVLTEDE XXHPEIGDAI ARLKEVLEYN AIGGKYNRGL DATA SEQUENCE TVVVAFRELV EPRKQDADSL QRAWTVGWCV ELLQAFFLVA DDIMDSSLTR DATA SEQUENCE RGQICWYQKP GVGLDAINDA NLLEACIYRL LKLYCREQPY YLNLIELFLQ DATA SEQUENCE SSYQTEIGQT LDLLTAPQGN VDLVRFTEKR YKSIVKYKTA FYSFYLPIAA DATA SEQUENCE AMYMAGIDGE KEHANAKKIL LEMGEFFQIQ DDYLDLFGDP SVTGKIGTDI DATA SEQUENCE QDNKCSWLVV QCLQRATPEQ YQILKENYGQ KEAEKVARVK ALYEELDLPA DATA SEQUENCE VFLQYEEDSY SHIMALIEQY AAPLPPAVFL GLARKIYK 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.621 176.600 0.034 0.000 1.382 27 E CA 0.000 56.412 56.400 0.020 0.000 0.976 27 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 28 K N 0.844 121.263 120.400 0.031 0.000 2.089 28 K HA -0.235 4.086 4.320 0.001 0.000 0.210 28 K C 2.193 178.828 176.600 0.058 0.000 1.048 28 K CA 2.227 58.550 56.287 0.060 0.000 0.926 28 K CB 0.073 32.623 32.500 0.084 0.000 0.714 28 K HN -0.018 nan 8.250 nan 0.000 0.448 29 Q N 0.839 120.651 119.800 0.021 0.000 2.096 29 Q HA -0.092 4.248 4.340 0.001 0.000 0.197 29 Q C 1.551 177.504 176.000 -0.079 0.000 0.964 29 Q CA 1.468 57.256 55.803 -0.024 0.000 0.838 29 Q CB -0.088 28.636 28.738 -0.023 0.000 0.906 29 Q HN 0.457 nan 8.270 nan 0.000 0.444 30 D N -0.555 119.805 120.400 -0.067 0.000 2.219 30 D HA -0.142 4.499 4.640 0.001 0.000 0.205 30 D C 1.633 177.776 176.300 -0.263 0.000 0.970 30 D CA 0.534 54.419 54.000 -0.192 0.000 0.851 30 D CB -0.151 40.600 40.800 -0.082 0.000 0.943 30 D HN 0.183 nan 8.370 nan 0.000 0.488 31 F N 1.958 121.818 119.950 -0.150 0.000 2.113 31 F HA -0.168 4.359 4.527 0.001 0.000 0.297 31 F C 2.188 178.023 175.800 0.059 0.000 1.103 31 F CA 0.910 58.894 58.000 -0.027 0.000 1.248 31 F CB -0.353 38.575 39.000 -0.120 0.000 0.999 31 F HN -0.264 nan 8.300 nan 0.000 0.475 32 V N 0.361 120.179 119.914 -0.161 0.000 2.515 32 V HA -0.279 3.842 4.120 0.001 0.000 0.250 32 V C 2.145 178.154 176.094 -0.143 0.000 1.058 32 V CA 2.016 64.209 62.300 -0.180 0.000 1.064 32 V CB -0.810 30.882 31.823 -0.217 0.000 0.675 32 V HN 0.378 nan 8.190 nan 0.000 0.461 33 Q N -0.787 118.857 119.800 -0.260 0.000 2.291 33 Q HA -0.162 4.178 4.340 0.001 0.000 0.205 33 Q C 1.794 177.549 176.000 -0.408 0.000 0.970 33 Q CA 1.275 56.889 55.803 -0.314 0.000 0.876 33 Q CB -0.208 28.310 28.738 -0.367 0.000 0.935 33 Q HN 0.768 nan 8.270 nan 0.000 0.455 34 H N -1.452 117.398 119.070 -0.366 0.000 2.556 34 H HA -0.038 4.518 4.556 0.001 0.000 0.268 34 H C 1.086 176.116 175.328 -0.498 0.000 0.996 34 H CA 0.009 55.696 56.048 -0.602 0.000 1.157 34 H CB 0.184 29.256 29.762 -1.150 0.000 1.355 34 H HN 0.193 nan 8.280 nan 0.000 0.597 35 F N 1.491 121.106 119.950 -0.558 0.000 2.293 35 F HA -0.176 4.352 4.527 0.001 0.000 0.300 35 F C 2.230 177.718 175.800 -0.521 0.000 1.086 35 F CA 1.131 58.595 58.000 -0.893 0.000 1.375 35 F CB -0.112 38.385 39.000 -0.837 0.000 1.045 35 F HN 0.073 nan 8.300 nan 0.000 0.516 36 S N -0.711 114.761 115.700 -0.381 0.000 2.428 36 S HA -0.186 4.284 4.470 0.001 0.000 0.230 36 S C 1.745 176.159 174.600 -0.310 0.000 1.014 36 S CA 0.931 58.923 58.200 -0.347 0.000 0.957 36 S CB -0.538 62.552 63.200 -0.184 0.000 0.784 36 S HN 0.518 nan 8.310 nan 0.000 0.499 37 Q N 0.537 120.193 119.800 -0.241 0.000 2.123 37 Q HA 0.108 4.448 4.340 0.001 0.000 0.199 37 Q C 1.995 177.917 176.000 -0.129 0.000 0.966 37 Q CA 1.025 56.771 55.803 -0.095 0.000 0.845 37 Q CB -0.258 28.525 28.738 0.076 0.000 0.907 37 Q HN 0.412 nan 8.270 nan 0.000 0.439 38 I N -0.052 120.341 120.570 -0.296 0.000 2.142 38 I HA -0.224 3.946 4.170 0.001 0.000 0.240 38 I C 2.200 178.094 176.117 -0.372 0.000 1.078 38 I CA 1.170 62.280 61.300 -0.316 0.000 1.343 38 I CB -1.143 36.536 38.000 -0.535 0.000 1.046 38 I HN 0.070 nan 8.210 nan 0.000 0.405 39 V N 0.752 120.285 119.914 -0.636 0.000 2.295 39 V HA -0.258 3.862 4.120 0.001 0.000 0.246 39 V C 2.754 178.686 176.094 -0.270 0.000 1.049 39 V CA 1.760 63.753 62.300 -0.512 0.000 1.024 39 V CB -0.661 30.765 31.823 -0.662 0.000 0.648 39 V HN 0.352 nan 8.190 nan 0.000 0.447 40 R N -0.198 120.163 120.500 -0.230 0.000 2.092 40 R HA -0.132 4.209 4.340 0.001 0.000 0.231 40 R C 2.267 178.513 176.300 -0.090 0.000 1.119 40 R CA 1.706 57.727 56.100 -0.132 0.000 0.970 40 R CB -0.320 29.917 30.300 -0.105 0.000 0.864 40 R HN 0.635 nan 8.270 nan 0.000 0.440 41 V N -1.573 118.297 119.914 -0.074 0.000 2.379 41 V HA -0.135 3.985 4.120 0.001 0.000 0.245 41 V C 1.985 178.049 176.094 -0.051 0.000 1.044 41 V CA 1.469 63.748 62.300 -0.036 0.000 1.036 41 V CB -0.620 31.225 31.823 0.036 0.000 0.664 41 V HN 0.188 nan 8.190 nan 0.000 0.453 42 L N 1.519 122.702 121.223 -0.066 0.000 2.376 42 L HA -0.017 4.323 4.340 0.001 0.000 0.219 42 L C 2.339 179.178 176.870 -0.052 0.000 1.133 42 L CA 1.689 56.496 54.840 -0.056 0.000 0.816 42 L CB -0.523 41.497 42.059 -0.064 0.000 0.933 42 L HN 0.686 nan 8.230 nan 0.000 0.449 43 T N -5.075 109.440 114.554 -0.065 0.000 3.176 43 T HA 0.091 4.441 4.350 0.001 0.000 0.263 43 T C 1.102 175.777 174.700 -0.042 0.000 1.021 43 T CA -0.147 61.923 62.100 -0.049 0.000 0.905 43 T CB 0.501 69.334 68.868 -0.058 0.000 1.057 43 T HN 0.141 nan 8.240 nan 0.000 0.558 44 E N 2.936 123.109 120.200 -0.044 0.000 1.992 44 E HA -0.162 4.188 4.350 0.001 0.000 0.202 44 E C 0.103 176.683 176.600 -0.034 0.000 1.007 44 E CA 1.364 57.739 56.400 -0.042 0.000 0.857 44 E CB -0.628 29.044 29.700 -0.048 0.000 0.796 44 E HN 0.543 nan 8.360 nan 0.000 0.486 45 D N 2.326 122.709 120.400 -0.028 0.000 4.812 45 D HA -0.134 4.507 4.640 0.001 0.000 0.206 45 D C 0.002 176.293 176.300 -0.015 0.000 1.283 45 D CA 1.036 55.025 54.000 -0.017 0.000 0.795 45 D CB -0.016 40.795 40.800 0.017 0.000 1.274 45 D HN 0.264 nan 8.370 nan 0.000 0.710 50 P HA -0.126 nan 4.420 nan 0.000 0.239 50 P C 0.955 178.281 177.300 0.044 0.000 1.184 50 P CA 0.739 63.860 63.100 0.034 0.000 0.760 50 P CB 0.411 32.117 31.700 0.009 0.000 0.884 51 E N 1.409 121.649 120.200 0.066 0.000 2.204 51 E HA -0.142 4.209 4.350 0.001 0.000 0.194 51 E C 1.684 178.305 176.600 0.035 0.000 0.989 51 E CA 0.861 57.288 56.400 0.045 0.000 0.824 51 E CB -0.841 28.886 29.700 0.044 0.000 0.756 51 E HN 0.386 nan 8.360 nan 0.000 0.477 52 I N -2.458 118.138 120.570 0.043 0.000 3.904 52 I HA 0.446 4.617 4.170 0.001 0.000 0.333 52 I C 1.831 177.966 176.117 0.029 0.000 1.361 52 I CA -0.035 61.284 61.300 0.032 0.000 1.116 52 I CB 0.587 38.606 38.000 0.031 0.000 1.028 52 I HN -0.009 nan 8.210 nan 0.000 0.398 53 G N 1.754 110.570 108.800 0.027 0.000 2.476 53 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 53 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 53 G C 1.094 176.007 174.900 0.021 0.000 1.164 53 G CA 1.468 46.580 45.100 0.020 0.000 0.768 53 G HN 0.415 nan 8.290 nan 0.000 0.560 54 D N 0.925 121.339 120.400 0.022 0.000 2.144 54 D HA -0.012 4.628 4.640 0.001 0.000 0.199 54 D C 2.741 179.060 176.300 0.032 0.000 0.984 54 D CA 1.214 55.229 54.000 0.026 0.000 0.834 54 D CB -0.484 40.331 40.800 0.025 0.000 0.955 54 D HN 0.347 nan 8.370 nan 0.000 0.465 55 A N 0.608 123.446 122.820 0.030 0.000 1.969 55 A HA -0.108 4.213 4.320 0.001 0.000 0.218 55 A C 2.104 179.707 177.584 0.033 0.000 1.169 55 A CA 0.734 52.792 52.037 0.034 0.000 0.635 55 A CB -0.323 18.694 19.000 0.029 0.000 0.810 55 A HN 0.115 nan 8.150 nan 0.000 0.445 56 I N -0.237 120.347 120.570 0.024 0.000 2.406 56 I HA -0.130 4.040 4.170 0.001 0.000 0.249 56 I C 2.900 179.026 176.117 0.015 0.000 1.122 56 I CA 1.236 62.545 61.300 0.015 0.000 1.431 56 I CB -1.582 36.423 38.000 0.008 0.000 1.087 56 I HN 0.342 nan 8.210 nan 0.000 0.424 57 A N 1.189 124.021 122.820 0.020 0.000 1.978 57 A HA -0.265 4.055 4.320 0.001 0.000 0.220 57 A C 2.434 180.043 177.584 0.041 0.000 1.170 57 A CA 2.151 54.203 52.037 0.024 0.000 0.636 57 A CB -0.618 18.398 19.000 0.027 0.000 0.810 57 A HN 0.385 nan 8.150 nan 0.000 0.448 58 R N -0.751 119.781 120.500 0.054 0.000 2.119 58 R HA 0.023 4.364 4.340 0.001 0.000 0.222 58 R C 1.796 178.139 176.300 0.071 0.000 1.088 58 R CA 1.291 57.442 56.100 0.085 0.000 0.984 58 R CB -0.605 29.755 30.300 0.100 0.000 0.884 58 R HN 0.390 nan 8.270 nan 0.000 0.447 59 L N 1.259 122.507 121.223 0.041 0.000 2.005 59 L HA -0.061 4.279 4.340 0.001 0.000 0.207 59 L C 2.196 179.062 176.870 -0.006 0.000 1.072 59 L CA 2.156 57.007 54.840 0.019 0.000 0.744 59 L CB -0.785 41.281 42.059 0.011 0.000 0.895 59 L HN 0.309 nan 8.230 nan 0.000 0.433 60 K N -0.340 120.054 120.400 -0.010 0.000 2.074 60 K HA -0.296 4.024 4.320 0.001 0.000 0.209 60 K C 2.125 178.724 176.600 -0.003 0.000 1.048 60 K CA 2.082 58.353 56.287 -0.025 0.000 0.926 60 K CB -0.357 32.124 32.500 -0.032 0.000 0.713 60 K HN 0.558 nan 8.250 nan 0.000 0.444 61 E N 0.078 120.289 120.200 0.018 0.000 2.118 61 E HA -0.161 4.190 4.350 0.001 0.000 0.195 61 E C 1.796 178.339 176.600 -0.095 0.000 0.992 61 E CA 1.245 57.667 56.400 0.035 0.000 0.804 61 E CB 0.160 29.925 29.700 0.109 0.000 0.741 61 E HN 0.216 nan 8.360 nan 0.000 0.458 62 V N 0.742 120.563 119.914 -0.155 0.000 2.591 62 V HA -0.194 3.926 4.120 0.001 0.000 0.249 62 V C 2.240 178.209 176.094 -0.208 0.000 1.053 62 V CA 1.076 63.142 62.300 -0.390 0.000 1.068 62 V CB -0.243 31.445 31.823 -0.225 0.000 0.689 62 V HN 0.302 nan 8.190 nan 0.000 0.462 63 L N -0.492 120.706 121.223 -0.040 0.000 2.027 63 L HA -0.109 4.232 4.340 0.001 0.000 0.206 63 L C 2.751 179.748 176.870 0.210 0.000 1.074 63 L CA 1.405 56.306 54.840 0.102 0.000 0.745 63 L CB -0.647 41.465 42.059 0.088 0.000 0.898 63 L HN 0.301 nan 8.230 nan 0.000 0.433 64 E N -0.385 119.918 120.200 0.171 0.000 2.058 64 E HA -0.295 4.055 4.350 0.001 0.000 0.194 64 E C 2.080 178.745 176.600 0.109 0.000 0.997 64 E CA 1.777 58.301 56.400 0.206 0.000 0.801 64 E CB -0.504 29.290 29.700 0.155 0.000 0.746 64 E HN 0.501 nan 8.360 nan 0.000 0.450 65 Y N 1.359 121.612 120.300 -0.079 0.000 2.373 65 Y HA -0.061 4.489 4.550 0.001 0.000 0.293 65 Y C 1.678 177.527 175.900 -0.085 0.000 1.129 65 Y CA 1.267 59.312 58.100 -0.091 0.000 1.226 65 Y CB 0.287 38.618 38.460 -0.215 0.000 1.000 65 Y HN 0.005 nan 8.280 nan 0.000 0.549 66 N N -1.444 117.253 118.700 -0.005 0.000 2.210 66 N HA 0.167 4.908 4.740 0.001 0.000 0.203 66 N C 1.290 176.829 175.510 0.049 0.000 1.175 66 N CA 0.767 53.826 53.050 0.015 0.000 0.894 66 N CB 0.553 39.028 38.487 -0.019 0.000 1.041 66 N HN 0.295 nan 8.380 nan 0.000 0.506 67 A N 0.466 123.324 122.820 0.064 0.000 2.044 67 A HA 0.230 4.550 4.320 0.001 0.000 0.213 67 A C 0.667 178.291 177.584 0.067 0.000 1.169 67 A CA 0.438 52.555 52.037 0.134 0.000 0.724 67 A CB 0.349 19.490 19.000 0.235 0.000 0.840 67 A HN -0.020 nan 8.150 nan 0.000 0.463 68 I N -0.493 120.030 120.570 -0.078 0.000 2.392 68 I HA 0.554 4.725 4.170 0.001 0.000 0.295 68 I C 1.253 177.346 176.117 -0.040 0.000 0.985 68 I CA 0.644 61.918 61.300 -0.044 0.000 1.221 68 I CB 0.506 38.415 38.000 -0.150 0.000 1.366 68 I HN 0.432 nan 8.210 nan 0.000 0.467 69 G N 3.901 112.694 108.800 -0.012 0.000 2.205 69 G HA2 -0.102 3.858 3.960 0.001 0.000 0.180 69 G HA3 -0.102 3.858 3.960 0.001 0.000 0.180 69 G C 0.418 175.200 174.900 -0.196 0.000 1.004 69 G CA -0.210 44.841 45.100 -0.082 0.000 0.670 69 G HN 0.996 nan 8.290 nan 0.000 0.496 70 G N -0.375 108.164 108.800 -0.436 0.000 2.583 70 G HA2 0.580 4.541 3.960 0.001 0.000 0.280 70 G HA3 0.580 4.541 3.960 0.001 0.000 0.280 70 G C 0.797 175.275 174.900 -0.703 0.000 1.376 70 G CA 0.249 45.062 45.100 -0.478 0.000 1.043 70 G HN 0.253 nan 8.290 nan 0.000 0.538 71 K N -1.652 118.469 120.400 -0.464 0.000 2.284 71 K HA 0.161 4.481 4.320 0.001 0.000 0.198 71 K C -0.234 176.262 176.600 -0.173 0.000 1.048 71 K CA 0.240 56.377 56.287 -0.251 0.000 0.987 71 K CB 0.200 32.660 32.500 -0.067 0.000 0.800 71 K HN 0.519 nan 8.250 nan 0.000 0.486 72 Y N -0.763 119.510 120.300 -0.044 0.000 4.786 72 Y HA -0.272 4.278 4.550 0.001 0.000 0.243 72 Y C 0.948 176.705 175.900 -0.237 0.000 1.027 72 Y CA -0.053 57.976 58.100 -0.118 0.000 2.052 72 Y CB -2.604 35.835 38.460 -0.035 0.000 1.578 72 Y HN 0.112 nan 8.280 nan 0.000 0.655 73 N N 0.717 119.357 118.700 -0.100 0.000 2.137 73 N HA -0.153 4.587 4.740 0.001 0.000 0.190 73 N C 1.763 177.112 175.510 -0.269 0.000 1.017 73 N CA 2.020 54.972 53.050 -0.163 0.000 0.859 73 N CB -0.145 38.249 38.487 -0.155 0.000 1.002 73 N HN 0.617 nan 8.380 nan 0.000 0.428 74 R N -0.718 119.621 120.500 -0.269 0.000 2.066 74 R HA 0.117 4.457 4.340 0.001 0.000 0.224 74 R C 2.342 178.487 176.300 -0.259 0.000 1.122 74 R CA 1.056 56.982 56.100 -0.289 0.000 0.974 74 R CB -0.697 29.467 30.300 -0.227 0.000 0.871 74 R HN 0.173 nan 8.270 nan 0.000 0.435 75 G N 1.821 110.461 108.800 -0.266 0.000 2.446 75 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 75 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 75 G C 1.507 175.920 174.900 -0.812 0.000 1.168 75 G CA 0.419 45.264 45.100 -0.425 0.000 0.771 75 G HN 0.073 nan 8.290 nan 0.000 0.551 76 L N 0.422 121.100 121.223 -0.908 0.000 2.131 76 L HA -0.094 4.246 4.340 0.001 0.000 0.210 76 L C 3.102 179.748 176.870 -0.372 0.000 1.092 76 L CA 1.522 55.936 54.840 -0.710 0.000 0.759 76 L CB -0.665 41.118 42.059 -0.460 0.000 0.903 76 L HN 0.212 nan 8.230 nan 0.000 0.435 77 T N -0.732 113.639 114.554 -0.304 0.000 2.915 77 T HA -0.120 4.231 4.350 0.001 0.000 0.269 77 T C 1.952 176.546 174.700 -0.177 0.000 1.071 77 T CA 0.811 62.779 62.100 -0.219 0.000 1.132 77 T CB 0.046 68.769 68.868 -0.241 0.000 0.878 77 T HN 0.061 nan 8.240 nan 0.000 0.479 78 V N 0.801 120.609 119.914 -0.177 0.000 2.283 78 V HA -0.114 4.006 4.120 0.001 0.000 0.243 78 V C 2.572 178.641 176.094 -0.040 0.000 1.039 78 V CA 1.198 63.440 62.300 -0.096 0.000 1.016 78 V CB -0.480 31.309 31.823 -0.058 0.000 0.650 78 V HN 0.285 nan 8.190 nan 0.000 0.449 79 V N -0.235 119.640 119.914 -0.064 0.000 2.231 79 V HA -0.272 3.848 4.120 0.001 0.000 0.248 79 V C 2.422 178.555 176.094 0.065 0.000 1.054 79 V CA 2.289 64.607 62.300 0.030 0.000 1.015 79 V CB -0.606 31.235 31.823 0.029 0.000 0.638 79 V HN 0.386 nan 8.190 nan 0.000 0.444 80 V N 0.072 119.971 119.914 -0.024 0.000 2.343 80 V HA -0.255 3.866 4.120 0.001 0.000 0.247 80 V C 2.669 178.744 176.094 -0.032 0.000 1.051 80 V CA 2.030 64.316 62.300 -0.024 0.000 1.036 80 V CB -1.056 30.727 31.823 -0.066 0.000 0.654 80 V HN 0.581 nan 8.190 nan 0.000 0.451 81 A N -0.829 121.954 122.820 -0.061 0.000 1.972 81 A HA -0.232 4.089 4.320 0.001 0.000 0.219 81 A C 2.078 179.634 177.584 -0.045 0.000 1.169 81 A CA 1.893 53.870 52.037 -0.101 0.000 0.635 81 A CB -0.664 18.247 19.000 -0.149 0.000 0.810 81 A HN 0.569 nan 8.150 nan 0.000 0.446 82 F N 0.532 120.418 119.950 -0.107 0.000 2.146 82 F HA -0.108 4.419 4.527 0.001 0.000 0.298 82 F C 2.322 178.084 175.800 -0.063 0.000 1.096 82 F CA 1.712 59.660 58.000 -0.086 0.000 1.275 82 F CB -0.205 38.756 39.000 -0.065 0.000 1.008 82 F HN 0.101 nan 8.300 nan 0.000 0.480 83 R N 0.372 120.899 120.500 0.046 0.000 2.105 83 R HA -0.152 4.188 4.340 0.001 0.000 0.239 83 R C 1.584 177.801 176.300 -0.139 0.000 1.135 83 R CA 1.815 57.891 56.100 -0.040 0.000 0.967 83 R CB -0.450 29.883 30.300 0.055 0.000 0.861 83 R HN 0.441 nan 8.270 nan 0.000 0.442 84 E N -0.148 119.975 120.200 -0.130 0.000 2.445 84 E HA 0.014 4.364 4.350 0.001 0.000 0.189 84 E C 1.030 177.522 176.600 -0.180 0.000 1.069 84 E CA 0.218 56.535 56.400 -0.139 0.000 0.871 84 E CB 0.404 30.028 29.700 -0.127 0.000 0.991 84 E HN 0.334 nan 8.360 nan 0.000 0.481 85 L N -0.680 120.392 121.223 -0.251 0.000 2.885 85 L HA 0.193 4.533 4.340 0.001 0.000 0.251 85 L C 0.287 176.976 176.870 -0.301 0.000 1.071 85 L CA 0.036 54.724 54.840 -0.253 0.000 0.956 85 L CB 1.084 42.998 42.059 -0.242 0.000 1.483 85 L HN -0.097 nan 8.230 nan 0.000 0.525 86 V N 1.288 120.911 119.914 -0.486 0.000 2.465 86 V HA 0.110 4.230 4.120 0.001 0.000 0.279 86 V C 0.196 176.121 176.094 -0.281 0.000 1.045 86 V CA -0.498 61.518 62.300 -0.473 0.000 0.938 86 V CB 1.535 32.798 31.823 -0.932 0.000 0.986 86 V HN 0.168 nan 8.190 nan 0.000 0.467 87 E N 7.107 127.207 120.200 -0.165 0.000 2.585 87 E HA -0.018 4.333 4.350 0.001 0.000 0.252 87 E C -1.548 175.006 176.600 -0.078 0.000 0.981 87 E CA -0.957 55.384 56.400 -0.097 0.000 0.943 87 E CB 0.932 30.598 29.700 -0.056 0.000 0.923 87 E HN 0.427 nan 8.360 nan 0.000 0.486 88 P HA -0.257 nan 4.420 nan 0.000 0.217 88 P C 0.810 178.109 177.300 -0.000 0.000 1.151 88 P CA 1.686 64.770 63.100 -0.027 0.000 0.849 88 P CB 0.019 31.708 31.700 -0.018 0.000 0.787 89 R N 0.570 121.068 120.500 -0.003 0.000 2.148 89 R HA -0.048 4.292 4.340 0.001 0.000 0.227 89 R C 1.481 177.794 176.300 0.021 0.000 1.103 89 R CA 1.356 57.462 56.100 0.010 0.000 0.983 89 R CB -0.860 29.444 30.300 0.005 0.000 0.874 89 R HN 0.162 nan 8.270 nan 0.000 0.451 90 K N 0.628 121.037 120.400 0.014 0.000 2.417 90 K HA 0.052 4.372 4.320 0.001 0.000 0.196 90 K C 0.204 176.849 176.600 0.074 0.000 1.023 90 K CA 0.114 56.421 56.287 0.034 0.000 1.122 90 K CB 0.531 33.038 32.500 0.013 0.000 0.850 90 K HN 0.258 nan 8.250 nan 0.000 0.521 91 Q N 2.591 122.439 119.800 0.079 0.000 3.122 91 Q HA -0.002 4.338 4.340 0.001 0.000 0.360 91 Q C -0.590 175.492 176.000 0.136 0.000 1.300 91 Q CA -0.406 55.489 55.803 0.154 0.000 0.982 91 Q CB 0.160 28.983 28.738 0.143 0.000 1.534 91 Q HN 0.291 nan 8.270 nan 0.000 0.474 92 D N -0.798 119.669 120.400 0.113 0.000 2.346 92 D HA -0.084 4.557 4.640 0.001 0.000 0.236 92 D C 0.882 177.232 176.300 0.084 0.000 1.259 92 D CA 0.319 54.370 54.000 0.085 0.000 0.898 92 D CB 0.812 41.653 40.800 0.067 0.000 1.178 92 D HN 0.199 nan 8.370 nan 0.000 0.457 93 A N 0.779 123.641 122.820 0.070 0.000 1.865 93 A HA -0.262 4.059 4.320 0.001 0.000 0.217 93 A C 1.802 179.401 177.584 0.025 0.000 1.191 93 A CA 2.207 54.287 52.037 0.072 0.000 0.623 93 A CB -0.834 18.211 19.000 0.075 0.000 0.826 93 A HN 0.663 nan 8.150 nan 0.000 0.444 94 D N -0.562 119.846 120.400 0.013 0.000 2.103 94 D HA -0.174 4.467 4.640 0.001 0.000 0.190 94 D C 2.434 178.683 176.300 -0.085 0.000 0.997 94 D CA 2.168 56.153 54.000 -0.025 0.000 0.833 94 D CB -0.199 40.604 40.800 0.005 0.000 0.961 94 D HN 0.490 nan 8.370 nan 0.000 0.447 95 S N -0.689 114.996 115.700 -0.025 0.000 2.383 95 S HA -0.096 4.375 4.470 0.001 0.000 0.227 95 S C 2.144 176.613 174.600 -0.219 0.000 1.026 95 S CA 0.619 58.795 58.200 -0.039 0.000 0.981 95 S CB -0.408 62.884 63.200 0.153 0.000 0.818 95 S HN 0.271 nan 8.310 nan 0.000 0.472 96 L N 1.055 122.217 121.223 -0.101 0.000 2.046 96 L HA -0.136 4.204 4.340 0.001 0.000 0.208 96 L C 3.043 179.676 176.870 -0.394 0.000 1.077 96 L CA 1.965 56.741 54.840 -0.107 0.000 0.747 96 L CB -0.550 41.576 42.059 0.112 0.000 0.896 96 L HN 0.535 nan 8.230 nan 0.000 0.432 97 Q N 0.088 119.583 119.800 -0.508 0.000 2.079 97 Q HA -0.219 4.121 4.340 0.001 0.000 0.200 97 Q C 2.297 177.427 176.000 -1.451 0.000 0.974 97 Q CA 1.412 56.458 55.803 -1.263 0.000 0.840 97 Q CB -0.016 28.285 28.738 -0.728 0.000 0.898 97 Q HN 0.315 nan 8.270 nan 0.000 0.430 98 R N -0.202 119.823 120.500 -0.791 0.000 2.152 98 R HA -0.113 4.228 4.340 0.001 0.000 0.232 98 R C 2.240 178.204 176.300 -0.560 0.000 1.117 98 R CA 1.030 56.785 56.100 -0.576 0.000 0.981 98 R CB -0.276 29.879 30.300 -0.241 0.000 0.870 98 R HN 0.401 nan 8.270 nan 0.000 0.451 99 A N 1.273 123.679 122.820 -0.690 0.000 1.855 99 A HA -0.150 4.171 4.320 0.001 0.000 0.215 99 A C 1.923 179.363 177.584 -0.239 0.000 1.191 99 A CA 1.179 52.872 52.037 -0.574 0.000 0.613 99 A CB -0.806 17.685 19.000 -0.847 0.000 0.829 99 A HN 0.625 nan 8.150 nan 0.000 0.442 100 W N -0.543 120.691 121.300 -0.109 0.000 2.467 100 W HA -0.016 4.645 4.660 0.001 0.000 0.275 100 W C 1.541 178.169 176.519 0.181 0.000 1.239 100 W CA 1.155 58.570 57.345 0.117 0.000 1.266 100 W CB -1.679 27.887 29.460 0.177 0.000 1.112 100 W HN 0.209 nan 8.180 nan 0.000 0.576 101 T N 2.752 117.198 114.554 -0.179 0.000 2.607 101 T HA -0.223 4.127 4.350 0.001 0.000 0.267 101 T C 2.073 176.825 174.700 0.087 0.000 1.049 101 T CA 2.663 64.693 62.100 -0.116 0.000 1.162 101 T CB -0.771 67.734 68.868 -0.606 0.000 0.863 101 T HN -0.019 nan 8.240 nan 0.000 0.424 102 V N 1.310 121.226 119.914 0.004 0.000 2.688 102 V HA -0.111 4.010 4.120 0.001 0.000 0.256 102 V C 2.721 178.943 176.094 0.213 0.000 1.084 102 V CA 1.766 64.137 62.300 0.117 0.000 1.103 102 V CB -1.295 30.587 31.823 0.099 0.000 0.688 102 V HN 0.635 nan 8.190 nan 0.000 0.480 103 G N -1.408 107.521 108.800 0.215 0.000 2.404 103 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 103 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 103 G C 1.283 176.369 174.900 0.309 0.000 1.174 103 G CA 0.332 45.570 45.100 0.229 0.000 0.780 103 G HN 0.610 nan 8.290 nan 0.000 0.537 104 W N -0.051 121.500 121.300 0.419 0.000 2.611 104 W HA 0.064 4.724 4.660 0.000 0.000 0.251 104 W C 2.432 179.085 176.519 0.223 0.000 1.265 104 W CA -0.274 57.263 57.345 0.321 0.000 1.295 104 W CB -0.105 29.492 29.460 0.229 0.000 1.129 104 W HN 0.167 nan 8.180 nan 0.000 0.630 105 C N -1.387 118.120 119.300 0.346 0.000 2.500 105 C HA -0.134 4.327 4.460 0.001 0.000 0.279 105 C C 2.601 177.778 174.990 0.312 0.000 1.288 105 C CA 0.849 59.965 59.018 0.164 0.000 1.710 105 C CB -1.113 26.566 27.740 -0.102 0.000 2.052 105 C HN 0.129 nan 8.230 nan 0.000 0.488 106 V N 1.062 121.225 119.914 0.415 0.000 2.490 106 V HA -0.159 3.961 4.120 0.001 0.000 0.250 106 V C 2.435 178.710 176.094 0.301 0.000 1.061 106 V CA 1.730 64.259 62.300 0.382 0.000 1.064 106 V CB -0.666 31.279 31.823 0.204 0.000 0.670 106 V HN 0.527 nan 8.190 nan 0.000 0.461 107 E N 0.099 120.467 120.200 0.279 0.000 2.158 107 E HA -0.037 4.314 4.350 0.001 0.000 0.191 107 E C 2.236 179.035 176.600 0.330 0.000 0.982 107 E CA 0.767 57.332 56.400 0.275 0.000 0.823 107 E CB -0.144 29.688 29.700 0.220 0.000 0.766 107 E HN 0.514 nan 8.360 nan 0.000 0.468 108 L N 0.305 121.733 121.223 0.342 0.000 2.046 108 L HA -0.166 4.174 4.340 0.001 0.000 0.208 108 L C 2.595 179.593 176.870 0.213 0.000 1.077 108 L CA 0.634 55.630 54.840 0.259 0.000 0.747 108 L CB -0.475 41.691 42.059 0.178 0.000 0.896 108 L HN 0.144 nan 8.230 nan 0.000 0.432 109 L N 0.211 121.569 121.223 0.225 0.000 2.042 109 L HA -0.270 4.070 4.340 0.001 0.000 0.210 109 L C 2.666 179.670 176.870 0.224 0.000 1.076 109 L CA 1.768 56.725 54.840 0.195 0.000 0.749 109 L CB -0.412 41.846 42.059 0.333 0.000 0.893 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 Q N -0.217 119.813 119.800 0.383 0.000 2.030 110 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 110 Q C 2.153 178.331 176.000 0.297 0.000 0.986 110 Q CA 2.507 58.574 55.803 0.440 0.000 0.843 110 Q CB -0.581 28.367 28.738 0.350 0.000 0.904 110 Q HN 0.562 nan 8.270 nan 0.000 0.420 111 A N -0.153 122.813 122.820 0.244 0.000 1.940 111 A HA -0.149 4.171 4.320 0.001 0.000 0.219 111 A C 1.984 179.683 177.584 0.192 0.000 1.176 111 A CA 1.540 53.696 52.037 0.199 0.000 0.631 111 A CB -1.081 18.034 19.000 0.193 0.000 0.814 111 A HN 0.671 nan 8.150 nan 0.000 0.446 112 F N -0.378 119.580 119.950 0.014 0.000 2.113 112 F HA -0.068 4.459 4.527 0.001 0.000 0.297 112 F C 1.890 177.700 175.800 0.017 0.000 1.103 112 F CA 1.318 59.288 58.000 -0.050 0.000 1.248 112 F CB -0.764 38.117 39.000 -0.199 0.000 0.999 112 F HN 0.197 nan 8.300 nan 0.000 0.475 113 F N 0.443 120.107 119.950 -0.476 0.000 2.202 113 F HA -0.199 4.328 4.527 0.001 0.000 0.301 113 F C 2.263 177.924 175.800 -0.232 0.000 1.082 113 F CA 0.916 58.585 58.000 -0.552 0.000 1.313 113 F CB -0.360 38.403 39.000 -0.394 0.000 1.024 113 F HN 0.056 nan 8.300 nan 0.000 0.495 114 L N -0.876 120.418 121.223 0.119 0.000 2.068 114 L HA -0.158 4.182 4.340 0.001 0.000 0.204 114 L C 2.365 179.304 176.870 0.115 0.000 1.076 114 L CA 0.527 55.442 54.840 0.125 0.000 0.753 114 L CB -0.709 41.443 42.059 0.155 0.000 0.910 114 L HN -0.078 nan 8.230 nan 0.000 0.439 115 V N 0.294 120.290 119.914 0.137 0.000 2.392 115 V HA -0.314 3.806 4.120 0.001 0.000 0.249 115 V C 2.635 178.799 176.094 0.115 0.000 1.059 115 V CA 2.004 64.422 62.300 0.197 0.000 1.051 115 V CB -0.822 31.146 31.823 0.242 0.000 0.658 115 V HN 0.496 nan 8.190 nan 0.000 0.455 116 A N -0.876 121.964 122.820 0.034 0.000 1.935 116 A HA -0.172 4.149 4.320 0.001 0.000 0.214 116 A C 2.197 179.747 177.584 -0.056 0.000 1.178 116 A CA 1.228 53.253 52.037 -0.020 0.000 0.640 116 A CB -0.479 18.491 19.000 -0.049 0.000 0.825 116 A HN 0.558 nan 8.150 nan 0.000 0.447 117 D N 0.154 120.533 120.400 -0.035 0.000 2.117 117 D HA -0.191 4.450 4.640 0.001 0.000 0.197 117 D C 0.829 177.107 176.300 -0.038 0.000 0.987 117 D CA 1.518 55.499 54.000 -0.031 0.000 0.829 117 D CB -0.127 40.671 40.800 -0.003 0.000 0.961 117 D HN 0.306 nan 8.370 nan 0.000 0.460 118 D N 0.163 120.556 120.400 -0.012 0.000 2.178 118 D HA -0.060 4.580 4.640 0.001 0.000 0.202 118 D C 2.268 178.421 176.300 -0.244 0.000 0.974 118 D CA 0.326 54.330 54.000 0.006 0.000 0.841 118 D CB -0.076 40.828 40.800 0.173 0.000 0.953 118 D HN 0.419 nan 8.370 nan 0.000 0.478 119 I N 0.182 120.471 120.570 -0.469 0.000 2.163 119 I HA -0.217 3.954 4.170 0.001 0.000 0.240 119 I C 2.465 178.368 176.117 -0.356 0.000 1.081 119 I CA 0.813 61.637 61.300 -0.792 0.000 1.353 119 I CB -0.206 37.470 38.000 -0.539 0.000 1.054 119 I HN -0.075 nan 8.210 nan 0.000 0.407 120 M N 0.111 119.598 119.600 -0.189 0.000 2.213 120 M HA -0.196 4.284 4.480 0.001 0.000 0.263 120 M C 1.106 177.365 176.300 -0.067 0.000 1.062 120 M CA 1.509 56.749 55.300 -0.099 0.000 1.105 120 M CB -0.351 32.212 32.600 -0.063 0.000 1.385 120 M HN 0.163 nan 8.290 nan 0.000 0.417 121 D N -0.298 120.064 120.400 -0.062 0.000 2.349 121 D HA 0.047 4.687 4.640 0.001 0.000 0.215 121 D C 0.274 176.574 176.300 -0.001 0.000 1.016 121 D CA 0.351 54.338 54.000 -0.022 0.000 0.870 121 D CB 0.183 40.980 40.800 -0.005 0.000 0.917 121 D HN 0.067 nan 8.370 nan 0.000 0.524 122 S N 0.018 115.708 115.700 -0.017 0.000 3.697 122 S HA -0.168 4.302 4.470 0.001 0.000 0.388 122 S C 0.128 174.838 174.600 0.182 0.000 0.941 122 S CA 0.018 58.271 58.200 0.089 0.000 1.247 122 S CB -1.140 62.105 63.200 0.075 0.000 0.904 122 S HN 0.153 nan 8.310 nan 0.000 0.518 123 S N 0.596 116.439 115.700 0.239 0.000 2.632 123 S HA 0.551 5.021 4.470 0.001 0.000 0.271 123 S C 1.500 176.241 174.600 0.236 0.000 1.260 123 S CA -0.699 57.628 58.200 0.211 0.000 1.010 123 S CB 1.087 64.395 63.200 0.180 0.000 0.965 123 S HN 0.502 nan 8.310 nan 0.000 0.534 124 L N 0.730 122.024 121.223 0.117 0.000 2.362 124 L HA 0.190 4.531 4.340 0.001 0.000 0.204 124 L C 1.024 177.930 176.870 0.060 0.000 1.060 124 L CA 0.373 55.246 54.840 0.054 0.000 0.827 124 L CB -0.056 42.017 42.059 0.022 0.000 1.027 124 L HN 0.711 nan 8.230 nan 0.000 0.474 125 T N -1.603 112.997 114.554 0.077 0.000 2.906 125 T HA 0.680 5.031 4.350 0.001 0.000 0.295 125 T C -0.755 174.003 174.700 0.096 0.000 1.075 125 T CA -0.769 61.380 62.100 0.082 0.000 1.005 125 T CB 2.991 71.889 68.868 0.050 0.000 1.136 125 T HN 0.064 nan 8.240 nan 0.000 0.498 126 R N 0.634 121.195 120.500 0.101 0.000 2.515 126 R HA 0.612 4.952 4.340 0.001 0.000 0.278 126 R C -0.504 175.823 176.300 0.044 0.000 1.107 126 R CA -0.474 55.678 56.100 0.086 0.000 0.945 126 R CB 0.864 31.244 30.300 0.133 0.000 1.219 126 R HN 0.827 nan 8.270 nan 0.000 0.434 127 R N 3.357 123.868 120.500 0.019 0.000 3.422 127 R HA -0.178 4.162 4.340 0.001 0.000 0.267 127 R C 0.374 176.661 176.300 -0.021 0.000 1.074 127 R CA 1.070 57.161 56.100 -0.015 0.000 0.718 127 R CB -1.763 28.511 30.300 -0.043 0.000 1.157 127 R HN 1.277 nan 8.270 nan 0.000 0.440 128 G N -0.078 108.721 108.800 -0.002 0.000 2.221 128 G HA2 -0.366 3.594 3.960 0.001 0.000 0.265 128 G HA3 -0.366 3.594 3.960 0.001 0.000 0.265 128 G C -0.122 174.781 174.900 0.005 0.000 1.041 128 G CA 0.980 46.080 45.100 0.001 0.000 0.807 128 G HN 0.748 nan 8.290 nan 0.000 0.502 129 Q N -1.129 118.683 119.800 0.020 0.000 2.575 129 Q HA 0.647 4.988 4.340 0.001 0.000 0.290 129 Q C 0.333 176.401 176.000 0.114 0.000 0.963 129 Q CA -1.117 54.717 55.803 0.052 0.000 0.783 129 Q CB 1.175 29.916 28.738 0.004 0.000 1.467 129 Q HN 0.957 nan 8.270 nan 0.000 0.402 130 I N -0.838 119.826 120.570 0.155 0.000 2.752 130 I HA 0.227 4.397 4.170 0.001 0.000 0.287 130 I C 0.030 176.298 176.117 0.252 0.000 1.188 130 I CA -0.870 60.514 61.300 0.141 0.000 1.427 130 I CB 0.346 38.389 38.000 0.072 0.000 1.365 130 I HN 0.627 nan 8.210 nan 0.000 0.585 131 C N 6.176 125.589 119.300 0.188 0.000 2.597 131 C HA -0.126 4.335 4.460 0.001 0.000 0.412 131 C C 1.718 176.905 174.990 0.328 0.000 1.348 131 C CA -0.149 59.052 59.018 0.305 0.000 1.769 131 C CB -0.351 27.590 27.740 0.334 0.000 2.641 131 C HN 1.101 nan 8.230 nan 0.000 0.612 132 W N 2.728 124.206 121.300 0.297 0.000 2.321 132 W HA -0.214 4.446 4.660 0.000 0.000 0.306 132 W C 1.918 178.465 176.519 0.046 0.000 1.217 132 W CA 2.039 59.448 57.345 0.108 0.000 1.257 132 W CB -0.358 29.219 29.460 0.195 0.000 1.145 132 W HN 0.993 nan 8.180 nan 0.000 0.509 133 Y N 0.775 121.033 120.300 -0.070 0.000 2.578 133 Y HA 0.065 4.615 4.550 0.001 0.000 0.297 133 Y C 1.977 177.783 175.900 -0.156 0.000 1.176 133 Y CA 0.815 58.802 58.100 -0.187 0.000 1.315 133 Y CB -0.799 37.645 38.460 -0.026 0.000 1.031 133 Y HN -0.047 nan 8.280 nan 0.000 0.524 134 Q N 1.074 120.470 119.800 -0.674 0.000 2.356 134 Q HA 0.108 4.448 4.340 0.001 0.000 0.205 134 Q C -0.060 175.732 176.000 -0.346 0.000 0.901 134 Q CA 0.154 55.593 55.803 -0.607 0.000 0.938 134 Q CB 0.390 28.819 28.738 -0.515 0.000 1.081 134 Q HN 0.512 nan 8.270 nan 0.000 0.517 135 K N 2.548 122.733 120.400 -0.359 0.000 2.412 135 K HA 0.166 4.486 4.320 0.001 0.000 0.281 135 K C -2.443 173.977 176.600 -0.301 0.000 1.027 135 K CA -1.473 54.619 56.287 -0.325 0.000 0.989 135 K CB -0.067 32.147 32.500 -0.476 0.000 0.935 135 K HN -0.109 nan 8.250 nan 0.000 0.475 136 P HA -0.029 nan 4.420 nan 0.000 0.261 136 P C 0.524 177.722 177.300 -0.170 0.000 1.203 136 P CA 0.686 63.691 63.100 -0.158 0.000 0.767 136 P CB 0.370 32.008 31.700 -0.105 0.000 0.785 137 G N 1.410 110.112 108.800 -0.164 0.000 2.148 137 G HA2 -0.200 3.761 3.960 0.001 0.000 0.203 137 G HA3 -0.200 3.761 3.960 0.001 0.000 0.203 137 G C 0.445 175.219 174.900 -0.209 0.000 0.993 137 G CA 0.022 45.032 45.100 -0.150 0.000 0.661 137 G HN 0.406 nan 8.290 nan 0.000 0.518 138 V N -0.325 119.415 119.914 -0.290 0.000 3.240 138 V HA 0.653 4.773 4.120 0.001 0.000 0.218 138 V C 2.634 178.600 176.094 -0.213 0.000 1.190 138 V CA 2.101 64.178 62.300 -0.372 0.000 1.280 138 V CB -0.455 30.884 31.823 -0.808 0.000 1.244 138 V HN 1.879 nan 8.190 nan 0.000 0.512 139 G N 0.786 109.474 108.800 -0.186 0.000 2.660 139 G HA2 -0.350 3.611 3.960 0.001 0.000 0.321 139 G HA3 -0.350 3.611 3.960 0.001 0.000 0.321 139 G C 0.752 175.685 174.900 0.055 0.000 1.246 139 G CA 0.911 45.994 45.100 -0.029 0.000 1.000 139 G HN 0.411 nan 8.290 nan 0.000 0.550 140 L N 1.619 122.869 121.223 0.046 0.000 2.591 140 L HA 0.147 4.487 4.340 0.001 0.000 0.228 140 L C 1.903 178.804 176.870 0.052 0.000 1.133 140 L CA 0.688 55.562 54.840 0.056 0.000 0.880 140 L CB -0.203 41.883 42.059 0.044 0.000 1.033 140 L HN 0.377 nan 8.230 nan 0.000 0.450 141 D N 0.892 121.313 120.400 0.034 0.000 2.310 141 D HA -0.123 4.517 4.640 0.001 0.000 0.212 141 D C 2.200 178.571 176.300 0.119 0.000 0.965 141 D CA 0.983 55.018 54.000 0.059 0.000 0.879 141 D CB 0.120 40.942 40.800 0.037 0.000 0.921 141 D HN 0.249 nan 8.370 nan 0.000 0.510 142 A N 0.613 123.510 122.820 0.129 0.000 2.084 142 A HA -0.180 4.141 4.320 0.001 0.000 0.221 142 A C 2.210 179.936 177.584 0.237 0.000 1.161 142 A CA 0.737 52.936 52.037 0.271 0.000 0.653 142 A CB -0.682 18.484 19.000 0.276 0.000 0.802 142 A HN 0.247 nan 8.150 nan 0.000 0.457 143 I N -0.447 120.214 120.570 0.152 0.000 2.142 143 I HA -0.289 3.881 4.170 0.001 0.000 0.240 143 I C 2.458 178.668 176.117 0.155 0.000 1.078 143 I CA 1.848 63.230 61.300 0.138 0.000 1.343 143 I CB -0.473 37.583 38.000 0.094 0.000 1.046 143 I HN 0.458 nan 8.210 nan 0.000 0.405 144 N N 1.036 119.817 118.700 0.135 0.000 2.120 144 N HA -0.220 4.520 4.740 0.001 0.000 0.188 144 N C 1.498 177.097 175.510 0.148 0.000 1.024 144 N CA 1.635 54.759 53.050 0.123 0.000 0.852 144 N CB -0.091 38.455 38.487 0.098 0.000 1.003 144 N HN 0.178 nan 8.380 nan 0.000 0.424 145 D N -0.036 120.484 120.400 0.201 0.000 2.133 145 D HA -0.167 4.474 4.640 0.001 0.000 0.195 145 D C 1.753 178.167 176.300 0.190 0.000 0.997 145 D CA 1.462 55.599 54.000 0.227 0.000 0.840 145 D CB -0.590 40.461 40.800 0.418 0.000 0.947 145 D HN 0.461 nan 8.370 nan 0.000 0.452 146 A N 1.041 124.004 122.820 0.239 0.000 1.933 146 A HA -0.188 4.132 4.320 0.001 0.000 0.218 146 A C 2.002 179.756 177.584 0.283 0.000 1.175 146 A CA 1.305 53.525 52.037 0.304 0.000 0.628 146 A CB -0.399 18.809 19.000 0.348 0.000 0.814 146 A HN 0.130 nan 8.150 nan 0.000 0.444 147 N N 0.245 119.055 118.700 0.183 0.000 2.120 147 N HA -0.101 4.639 4.740 0.001 0.000 0.188 147 N C 1.697 177.189 175.510 -0.030 0.000 1.024 147 N CA 1.163 54.237 53.050 0.040 0.000 0.852 147 N CB -0.497 38.028 38.487 0.063 0.000 1.003 147 N HN 0.485 nan 8.380 nan 0.000 0.424 148 L N 0.848 122.089 121.223 0.029 0.000 2.012 148 L HA -0.153 4.188 4.340 0.001 0.000 0.210 148 L C 2.253 179.118 176.870 -0.008 0.000 1.073 148 L CA 0.981 55.830 54.840 0.015 0.000 0.748 148 L CB -0.445 41.639 42.059 0.042 0.000 0.891 148 L HN 0.166 nan 8.230 nan 0.000 0.431 149 L N -0.504 120.729 121.223 0.016 0.000 2.079 149 L HA -0.274 4.067 4.340 0.001 0.000 0.210 149 L C 2.602 179.422 176.870 -0.083 0.000 1.081 149 L CA 1.393 56.244 54.840 0.018 0.000 0.752 149 L CB -0.486 41.637 42.059 0.107 0.000 0.896 149 L HN 0.372 nan 8.230 nan 0.000 0.433 150 E N 0.280 120.319 120.200 -0.268 0.000 2.051 150 E HA -0.261 4.090 4.350 0.001 0.000 0.192 150 E C 2.223 178.717 176.600 -0.177 0.000 0.991 150 E CA 1.227 57.325 56.400 -0.503 0.000 0.799 150 E CB -0.015 29.037 29.700 -1.080 0.000 0.748 150 E HN 0.467 nan 8.360 nan 0.000 0.449 151 A N 0.535 123.306 122.820 -0.083 0.000 1.940 151 A HA -0.217 4.104 4.320 0.001 0.000 0.219 151 A C 2.467 180.066 177.584 0.025 0.000 1.176 151 A CA 1.482 53.536 52.037 0.030 0.000 0.631 151 A CB -0.969 18.032 19.000 0.002 0.000 0.814 151 A HN 0.519 nan 8.150 nan 0.000 0.446 152 C N -0.877 118.404 119.300 -0.031 0.000 2.425 152 C HA -0.082 4.378 4.460 0.001 0.000 0.277 152 C C 2.520 177.459 174.990 -0.086 0.000 1.280 152 C CA 0.841 59.839 59.018 -0.033 0.000 1.744 152 C CB -1.408 26.323 27.740 -0.014 0.000 1.989 152 C HN 0.654 nan 8.230 nan 0.000 0.491 153 I N -0.154 120.288 120.570 -0.212 0.000 2.087 153 I HA -0.335 3.835 4.170 0.001 0.000 0.240 153 I C 2.217 178.068 176.117 -0.443 0.000 1.054 153 I CA 2.205 63.238 61.300 -0.445 0.000 1.311 153 I CB -0.604 36.885 38.000 -0.853 0.000 1.024 153 I HN 0.376 nan 8.210 nan 0.000 0.402 154 Y N 0.011 120.223 120.300 -0.147 0.000 2.352 154 Y HA -0.136 4.414 4.550 0.001 0.000 0.292 154 Y C 2.718 178.598 175.900 -0.034 0.000 1.136 154 Y CA 0.797 58.838 58.100 -0.098 0.000 1.227 154 Y CB -0.353 38.053 38.460 -0.089 0.000 0.991 154 Y HN 0.016 nan 8.280 nan 0.000 0.545 155 R N 0.032 120.576 120.500 0.072 0.000 2.075 155 R HA -0.136 4.204 4.340 0.001 0.000 0.232 155 R C 2.100 178.412 176.300 0.021 0.000 1.126 155 R CA 1.349 57.472 56.100 0.039 0.000 0.963 155 R CB -0.450 29.858 30.300 0.015 0.000 0.858 155 R HN 0.374 nan 8.270 nan 0.000 0.435 156 L N 0.503 121.736 121.223 0.017 0.000 2.027 156 L HA -0.169 4.171 4.340 0.001 0.000 0.206 156 L C 2.419 179.354 176.870 0.108 0.000 1.074 156 L CA 1.047 55.935 54.840 0.080 0.000 0.745 156 L CB -0.396 41.713 42.059 0.083 0.000 0.898 156 L HN 0.214 nan 8.230 nan 0.000 0.433 157 L N 0.335 121.595 121.223 0.061 0.000 1.989 157 L HA -0.283 4.057 4.340 0.001 0.000 0.211 157 L C 2.761 179.750 176.870 0.197 0.000 1.071 157 L CA 1.949 56.878 54.840 0.150 0.000 0.749 157 L CB -0.601 41.548 42.059 0.150 0.000 0.890 157 L HN 0.355 nan 8.230 nan 0.000 0.431 158 K N 0.714 121.233 120.400 0.198 0.000 2.147 158 K HA -0.167 4.153 4.320 0.001 0.000 0.205 158 K C 1.894 178.410 176.600 -0.140 0.000 1.049 158 K CA 1.350 57.659 56.287 0.037 0.000 0.936 158 K CB -0.197 32.380 32.500 0.128 0.000 0.722 158 K HN 0.290 nan 8.250 nan 0.000 0.446 159 L N -0.066 121.084 121.223 -0.122 0.000 2.610 159 L HA -0.022 4.319 4.340 0.001 0.000 0.232 159 L C 0.914 177.477 176.870 -0.511 0.000 1.149 159 L CA 0.724 55.377 54.840 -0.311 0.000 0.872 159 L CB -0.010 41.848 42.059 -0.336 0.000 0.992 159 L HN 0.284 nan 8.230 nan 0.000 0.447 160 Y N -3.948 116.275 120.300 -0.128 0.000 2.449 160 Y HA 0.051 4.601 4.550 0.001 0.000 0.283 160 Y C 1.643 177.453 175.900 -0.151 0.000 1.079 160 Y CA -0.345 57.670 58.100 -0.141 0.000 1.099 160 Y CB 0.602 38.972 38.460 -0.151 0.000 1.354 160 Y HN 0.015 nan 8.280 nan 0.000 0.569 161 C N 0.217 119.510 119.300 -0.011 0.000 2.994 161 C HA 0.300 4.761 4.460 0.001 0.000 0.284 161 C C 2.112 176.859 174.990 -0.406 0.000 1.404 161 C CA -0.388 58.575 59.018 -0.091 0.000 1.775 161 C CB -0.762 27.072 27.740 0.156 0.000 2.458 161 C HN 0.394 nan 8.230 nan 0.000 0.593 162 R N 1.953 122.090 120.500 -0.605 0.000 2.096 162 R HA -0.093 4.248 4.340 0.001 0.000 0.235 162 R C 1.413 177.351 176.300 -0.604 0.000 1.127 162 R CA 1.239 56.697 56.100 -1.071 0.000 0.968 162 R CB 0.051 29.923 30.300 -0.714 0.000 0.861 162 R HN 0.489 nan 8.270 nan 0.000 0.440 163 E N 0.679 120.667 120.200 -0.354 0.000 2.445 163 E HA 0.003 4.353 4.350 0.001 0.000 0.189 163 E C -0.155 176.313 176.600 -0.219 0.000 1.069 163 E CA 0.222 56.485 56.400 -0.227 0.000 0.871 163 E CB 0.393 29.998 29.700 -0.158 0.000 0.991 163 E HN 0.319 nan 8.360 nan 0.000 0.481 164 Q N 0.716 120.322 119.800 -0.323 0.000 2.227 164 Q HA 0.183 4.524 4.340 0.001 0.000 0.245 164 Q C -1.678 174.098 176.000 -0.373 0.000 0.926 164 Q CA -1.983 53.551 55.803 -0.449 0.000 0.895 164 Q CB 0.670 28.860 28.738 -0.913 0.000 1.230 164 Q HN -0.059 nan 8.270 nan 0.000 0.450 165 P HA -0.014 nan 4.420 nan 0.000 0.249 165 P C 0.019 177.316 177.300 -0.006 0.000 1.241 165 P CA 0.742 63.792 63.100 -0.083 0.000 0.781 165 P CB -0.108 31.600 31.700 0.013 0.000 1.088 166 Y N -5.295 115.071 120.300 0.110 0.000 2.481 166 Y HA 0.271 4.821 4.550 0.001 0.000 0.247 166 Y C 2.100 178.060 175.900 0.100 0.000 1.151 166 Y CA -1.345 56.805 58.100 0.083 0.000 1.238 166 Y CB -1.340 37.198 38.460 0.131 0.000 1.179 166 Y HN -0.285 nan 8.280 nan 0.000 0.524 167 Y N 1.852 122.108 120.300 -0.073 0.000 2.002 167 Y HA -0.350 4.201 4.550 0.001 0.000 0.268 167 Y C 2.214 178.143 175.900 0.049 0.000 1.177 167 Y CA 1.972 60.071 58.100 -0.002 0.000 1.111 167 Y CB -0.850 37.564 38.460 -0.077 0.000 0.952 167 Y HN 0.323 nan 8.280 nan 0.000 0.491 168 L N 1.150 122.314 121.223 -0.099 0.000 2.012 168 L HA -0.245 4.096 4.340 0.001 0.000 0.210 168 L C 2.094 178.879 176.870 -0.142 0.000 1.073 168 L CA 2.075 56.795 54.840 -0.201 0.000 0.748 168 L CB -1.291 40.698 42.059 -0.117 0.000 0.891 168 L HN 0.264 nan 8.230 nan 0.000 0.431 169 N N -0.527 118.077 118.700 -0.160 0.000 2.149 169 N HA -0.187 4.554 4.740 0.001 0.000 0.188 169 N C 1.912 177.287 175.510 -0.226 0.000 1.019 169 N CA 1.564 54.392 53.050 -0.371 0.000 0.857 169 N CB -0.252 37.738 38.487 -0.828 0.000 0.997 169 N HN 0.387 nan 8.380 nan 0.000 0.426 170 L N 0.420 121.658 121.223 0.025 0.000 2.023 170 L HA -0.058 4.282 4.340 0.001 0.000 0.205 170 L C 2.230 179.351 176.870 0.418 0.000 1.073 170 L CA 0.726 55.737 54.840 0.285 0.000 0.745 170 L CB -0.351 41.959 42.059 0.420 0.000 0.900 170 L HN 0.071 nan 8.230 nan 0.000 0.435 171 I N -0.115 120.582 120.570 0.212 0.000 2.151 171 I HA -0.332 3.838 4.170 0.001 0.000 0.243 171 I C 2.510 178.779 176.117 0.254 0.000 1.080 171 I CA 1.529 62.969 61.300 0.233 0.000 1.339 171 I CB -0.265 37.691 38.000 -0.073 0.000 1.039 171 I HN 0.298 nan 8.210 nan 0.000 0.409 172 E N 0.155 120.408 120.200 0.089 0.000 2.153 172 E HA -0.247 4.104 4.350 0.001 0.000 0.194 172 E C 2.092 178.777 176.600 0.142 0.000 0.988 172 E CA 1.032 57.474 56.400 0.070 0.000 0.811 172 E CB -0.136 29.555 29.700 -0.015 0.000 0.746 172 E HN 0.327 nan 8.360 nan 0.000 0.466 173 L N 0.049 121.369 121.223 0.162 0.000 2.093 173 L HA -0.108 4.233 4.340 0.001 0.000 0.208 173 L C 1.847 178.792 176.870 0.125 0.000 1.085 173 L CA 1.567 56.496 54.840 0.148 0.000 0.755 173 L CB -0.364 41.770 42.059 0.126 0.000 0.904 173 L HN -0.024 nan 8.230 nan 0.000 0.435 174 F N -0.884 119.191 119.950 0.208 0.000 2.206 174 F HA -0.121 4.406 4.527 0.001 0.000 0.298 174 F C 2.178 178.162 175.800 0.307 0.000 1.090 174 F CA 1.248 59.390 58.000 0.236 0.000 1.323 174 F CB -0.513 38.566 39.000 0.132 0.000 1.028 174 F HN -0.002 nan 8.300 nan 0.000 0.492 175 L N -0.323 121.181 121.223 0.469 0.000 1.976 175 L HA -0.257 4.083 4.340 0.001 0.000 0.209 175 L C 2.614 179.648 176.870 0.275 0.000 1.071 175 L CA 1.817 56.851 54.840 0.324 0.000 0.746 175 L CB -0.905 41.242 42.059 0.147 0.000 0.890 175 L HN 0.176 nan 8.230 nan 0.000 0.432 176 Q N -0.218 119.709 119.800 0.211 0.000 2.124 176 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 176 Q C 2.212 178.353 176.000 0.236 0.000 0.977 176 Q CA 2.011 57.928 55.803 0.190 0.000 0.850 176 Q CB 0.036 28.845 28.738 0.117 0.000 0.901 176 Q HN 0.392 nan 8.270 nan 0.000 0.429 177 S N 0.179 116.027 115.700 0.246 0.000 2.382 177 S HA -0.105 4.366 4.470 0.001 0.000 0.228 177 S C 2.018 176.838 174.600 0.366 0.000 1.027 177 S CA 1.103 59.469 58.200 0.277 0.000 0.991 177 S CB -0.134 63.236 63.200 0.283 0.000 0.823 177 S HN 0.383 nan 8.310 nan 0.000 0.469 178 S N 0.479 116.445 115.700 0.443 0.000 2.348 178 S HA -0.117 4.353 4.470 0.001 0.000 0.221 178 S C 1.620 176.481 174.600 0.435 0.000 1.033 178 S CA 1.281 59.826 58.200 0.575 0.000 1.010 178 S CB -0.535 62.969 63.200 0.507 0.000 0.891 178 S HN 0.642 nan 8.310 nan 0.000 0.442 179 Y N 2.282 122.720 120.300 0.231 0.000 2.114 179 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 179 Y C 2.396 178.370 175.900 0.124 0.000 1.165 179 Y CA 1.979 60.170 58.100 0.151 0.000 1.148 179 Y CB -0.620 37.897 38.460 0.096 0.000 0.972 179 Y HN 0.282 nan 8.280 nan 0.000 0.504 180 Q N -0.990 118.876 119.800 0.110 0.000 2.124 180 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 180 Q C 2.127 178.179 176.000 0.086 0.000 0.977 180 Q CA 2.326 58.158 55.803 0.050 0.000 0.850 180 Q CB -0.208 28.449 28.738 -0.134 0.000 0.901 180 Q HN 0.480 nan 8.270 nan 0.000 0.429 181 T N 0.642 115.219 114.554 0.038 0.000 2.737 181 T HA -0.143 4.207 4.350 0.001 0.000 0.265 181 T C 1.428 176.024 174.700 -0.173 0.000 1.038 181 T CA 1.345 63.352 62.100 -0.155 0.000 1.144 181 T CB -0.187 68.278 68.868 -0.672 0.000 0.866 181 T HN 0.311 nan 8.240 nan 0.000 0.434 182 E N 0.482 120.632 120.200 -0.085 0.000 2.118 182 E HA -0.098 4.253 4.350 0.001 0.000 0.195 182 E C 2.094 178.606 176.600 -0.147 0.000 0.992 182 E CA 0.772 57.133 56.400 -0.064 0.000 0.804 182 E CB -0.138 29.584 29.700 0.036 0.000 0.741 182 E HN 0.308 nan 8.360 nan 0.000 0.458 183 I N 0.427 120.840 120.570 -0.260 0.000 2.202 183 I HA -0.135 4.035 4.170 0.001 0.000 0.242 183 I C 2.441 178.448 176.117 -0.183 0.000 1.091 183 I CA 1.443 62.555 61.300 -0.313 0.000 1.368 183 I CB -1.512 36.168 38.000 -0.535 0.000 1.058 183 I HN 0.162 nan 8.210 nan 0.000 0.410 184 G N 0.017 108.781 108.800 -0.060 0.000 2.446 184 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 184 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 184 G C 1.555 176.434 174.900 -0.035 0.000 1.168 184 G CA 0.292 45.408 45.100 0.026 0.000 0.771 184 G HN 0.296 nan 8.290 nan 0.000 0.551 185 Q N 0.153 119.909 119.800 -0.073 0.000 2.077 185 Q HA -0.129 4.212 4.340 0.001 0.000 0.206 185 Q C 2.857 178.827 176.000 -0.049 0.000 0.989 185 Q CA 1.923 57.683 55.803 -0.072 0.000 0.853 185 Q CB -0.917 27.759 28.738 -0.102 0.000 0.907 185 Q HN 0.456 nan 8.270 nan 0.000 0.418 186 T N 1.920 116.438 114.554 -0.062 0.000 2.699 186 T HA -0.152 4.198 4.350 0.001 0.000 0.268 186 T C 2.020 176.701 174.700 -0.032 0.000 1.036 186 T CA 1.052 63.124 62.100 -0.047 0.000 1.147 186 T CB -0.295 68.533 68.868 -0.068 0.000 0.862 186 T HN 0.212 nan 8.240 nan 0.000 0.446 187 L N 0.660 121.856 121.223 -0.044 0.000 1.990 187 L HA -0.202 4.138 4.340 0.001 0.000 0.213 187 L C 2.604 179.484 176.870 0.017 0.000 1.072 187 L CA 1.756 56.585 54.840 -0.019 0.000 0.755 187 L CB -0.699 41.344 42.059 -0.026 0.000 0.889 187 L HN 0.247 nan 8.230 nan 0.000 0.432 188 D N 0.195 120.602 120.400 0.012 0.000 2.137 188 D HA -0.227 4.414 4.640 0.001 0.000 0.189 188 D C 2.267 178.593 176.300 0.043 0.000 0.998 188 D CA 1.574 55.589 54.000 0.026 0.000 0.839 188 D CB -0.239 40.562 40.800 0.002 0.000 0.962 188 D HN 0.166 nan 8.370 nan 0.000 0.446 189 L N -0.090 121.147 121.223 0.023 0.000 2.127 189 L HA -0.150 4.191 4.340 0.001 0.000 0.211 189 L C 2.590 179.486 176.870 0.043 0.000 1.089 189 L CA 0.470 55.326 54.840 0.028 0.000 0.757 189 L CB -0.302 41.762 42.059 0.009 0.000 0.899 189 L HN 0.188 nan 8.230 nan 0.000 0.434 190 L N -0.931 120.316 121.223 0.040 0.000 2.156 190 L HA -0.116 4.225 4.340 0.001 0.000 0.208 190 L C 2.220 179.137 176.870 0.079 0.000 1.095 190 L CA 1.131 55.998 54.840 0.046 0.000 0.770 190 L CB -0.381 41.695 42.059 0.029 0.000 0.914 190 L HN 0.242 nan 8.230 nan 0.000 0.439 191 T N -0.784 113.839 114.554 0.114 0.000 3.081 191 T HA 0.166 4.517 4.350 0.001 0.000 0.255 191 T C 0.871 175.742 174.700 0.286 0.000 1.113 191 T CA 0.599 62.816 62.100 0.195 0.000 1.082 191 T CB 0.172 69.181 68.868 0.234 0.000 0.939 191 T HN 0.256 nan 8.240 nan 0.000 0.506 192 A N 2.729 125.672 122.820 0.204 0.000 3.215 192 A HA 0.563 4.883 4.320 0.001 0.000 0.320 192 A C -2.753 174.906 177.584 0.124 0.000 1.084 192 A CA -1.512 50.654 52.037 0.215 0.000 0.969 192 A CB 0.115 19.218 19.000 0.171 0.000 1.064 192 A HN 0.129 nan 8.150 nan 0.000 0.513 193 P HA 0.051 nan 4.420 nan 0.000 0.268 193 P C -0.248 177.082 177.300 0.051 0.000 1.205 193 P CA 0.076 63.211 63.100 0.058 0.000 0.771 193 P CB 0.472 32.198 31.700 0.043 0.000 0.858 194 Q N 1.675 121.494 119.800 0.031 0.000 2.288 194 Q HA 0.355 4.695 4.340 0.001 0.000 0.254 194 Q C 0.962 176.971 176.000 0.014 0.000 0.932 194 Q CA 0.395 56.209 55.803 0.019 0.000 0.902 194 Q CB -0.021 28.723 28.738 0.010 0.000 1.203 194 Q HN 0.824 nan 8.270 nan 0.000 0.415 195 G N 3.547 112.352 108.800 0.008 0.000 2.179 195 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 195 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 195 G C -0.283 174.622 174.900 0.008 0.000 0.977 195 G CA 0.132 45.235 45.100 0.005 0.000 0.641 195 G HN 0.693 nan 8.290 nan 0.000 0.533 196 N N 0.183 118.892 118.700 0.015 0.000 2.483 196 N HA 0.385 5.125 4.740 0.001 0.000 0.267 196 N C -0.288 175.231 175.510 0.015 0.000 0.998 196 N CA -0.385 52.673 53.050 0.012 0.000 0.918 196 N CB 2.345 40.840 38.487 0.013 0.000 1.215 196 N HN 0.022 nan 8.380 nan 0.000 0.500 197 V N 1.721 121.637 119.914 0.003 0.000 2.450 197 V HA 0.070 4.190 4.120 0.001 0.000 0.281 197 V C 1.100 177.155 176.094 -0.065 0.000 1.019 197 V CA 1.067 63.363 62.300 -0.007 0.000 1.062 197 V CB 0.209 32.023 31.823 -0.015 0.000 0.979 197 V HN 0.804 nan 8.190 nan 0.000 0.477 198 D N 5.056 125.379 120.400 -0.128 0.000 2.501 198 D HA 0.286 4.926 4.640 0.001 0.000 0.226 198 D C 1.523 177.404 176.300 -0.698 0.000 1.198 198 D CA -0.234 53.598 54.000 -0.280 0.000 0.830 198 D CB 0.244 40.957 40.800 -0.145 0.000 1.014 198 D HN 0.556 nan 8.370 nan 0.000 0.496 199 L N 0.060 120.932 121.223 -0.585 0.000 2.034 199 L HA -0.236 4.104 4.340 0.001 0.000 0.217 199 L C 2.801 179.386 176.870 -0.475 0.000 1.077 199 L CA 1.552 56.002 54.840 -0.649 0.000 0.769 199 L CB -0.491 41.347 42.059 -0.368 0.000 0.890 199 L HN 0.318 nan 8.230 nan 0.000 0.435 200 V N 0.427 120.202 119.914 -0.232 0.000 2.370 200 V HA -0.305 3.816 4.120 0.001 0.000 0.252 200 V C 2.482 178.515 176.094 -0.101 0.000 1.068 200 V CA 2.347 64.591 62.300 -0.093 0.000 1.061 200 V CB -0.908 30.884 31.823 -0.051 0.000 0.656 200 V HN 0.634 nan 8.190 nan 0.000 0.455 201 R N -0.315 120.071 120.500 -0.189 0.000 2.297 201 R HA 0.060 4.400 4.340 0.001 0.000 0.197 201 R C 0.889 177.285 176.300 0.160 0.000 0.943 201 R CA 0.246 56.329 56.100 -0.028 0.000 1.038 201 R CB -0.459 29.839 30.300 -0.004 0.000 0.957 201 R HN 0.453 nan 8.270 nan 0.000 0.484 202 F N 3.867 123.830 119.950 0.021 0.000 2.678 202 F HA 0.059 4.586 4.527 0.001 0.000 0.358 202 F C 0.988 176.787 175.800 -0.003 0.000 1.256 202 F CA -0.553 57.450 58.000 0.006 0.000 1.278 202 F CB 0.070 39.034 39.000 -0.060 0.000 1.681 202 F HN 0.091 nan 8.300 nan 0.000 0.661 203 T N -3.252 111.426 114.554 0.206 0.000 2.897 203 T HA 0.204 4.554 4.350 0.001 0.000 0.278 203 T C 1.146 175.921 174.700 0.126 0.000 0.981 203 T CA -0.766 61.407 62.100 0.121 0.000 0.973 203 T CB 1.950 70.875 68.868 0.094 0.000 1.092 203 T HN 0.222 nan 8.240 nan 0.000 0.543 204 E N 0.332 120.586 120.200 0.090 0.000 2.076 204 E HA -0.061 4.290 4.350 0.001 0.000 0.190 204 E C 2.440 179.139 176.600 0.165 0.000 0.979 204 E CA 0.752 57.221 56.400 0.116 0.000 0.807 204 E CB -0.286 29.457 29.700 0.072 0.000 0.761 204 E HN 0.542 nan 8.360 nan 0.000 0.454 205 K N 0.717 121.190 120.400 0.122 0.000 2.020 205 K HA -0.206 4.115 4.320 0.001 0.000 0.212 205 K C 2.224 178.903 176.600 0.132 0.000 1.050 205 K CA 1.706 58.061 56.287 0.114 0.000 0.929 205 K CB -0.511 32.041 32.500 0.087 0.000 0.714 205 K HN 0.046 nan 8.250 nan 0.000 0.443 206 R N -0.100 120.484 120.500 0.141 0.000 2.094 206 R HA -0.146 4.194 4.340 0.001 0.000 0.239 206 R C 2.127 178.526 176.300 0.165 0.000 1.137 206 R CA 2.210 58.398 56.100 0.146 0.000 0.943 206 R CB -1.261 29.139 30.300 0.166 0.000 0.850 206 R HN 0.582 nan 8.270 nan 0.000 0.433 207 Y N 1.230 121.580 120.300 0.083 0.000 2.165 207 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 207 Y C 1.741 177.695 175.900 0.090 0.000 1.155 207 Y CA 2.137 60.283 58.100 0.077 0.000 1.164 207 Y CB -0.058 38.444 38.460 0.070 0.000 0.978 207 Y HN 0.071 nan 8.280 nan 0.000 0.513 208 K N -0.439 120.060 120.400 0.165 0.000 2.063 208 K HA -0.159 4.161 4.320 0.001 0.000 0.208 208 K C 2.150 178.764 176.600 0.023 0.000 1.048 208 K CA 1.742 58.077 56.287 0.079 0.000 0.928 208 K CB -0.256 32.320 32.500 0.127 0.000 0.713 208 K HN 0.293 nan 8.250 nan 0.000 0.442 209 S N 1.298 117.045 115.700 0.079 0.000 2.371 209 S HA -0.044 4.426 4.470 0.001 0.000 0.224 209 S C 2.050 176.759 174.600 0.181 0.000 1.029 209 S CA 0.783 59.084 58.200 0.168 0.000 0.978 209 S CB -0.238 63.065 63.200 0.170 0.000 0.833 209 S HN 0.181 nan 8.310 nan 0.000 0.466 210 I N 2.281 122.877 120.570 0.044 0.000 2.091 210 I HA -0.225 3.946 4.170 0.001 0.000 0.239 210 I C 2.553 178.656 176.117 -0.023 0.000 1.061 210 I CA 1.518 62.819 61.300 0.001 0.000 1.317 210 I CB -0.847 37.107 38.000 -0.077 0.000 1.031 210 I HN 0.243 nan 8.210 nan 0.000 0.401 211 V N -0.818 118.982 119.914 -0.190 0.000 2.343 211 V HA -0.289 3.831 4.120 0.001 0.000 0.247 211 V C 2.472 178.525 176.094 -0.068 0.000 1.051 211 V CA 1.985 64.175 62.300 -0.183 0.000 1.036 211 V CB -1.057 30.558 31.823 -0.347 0.000 0.654 211 V HN 0.404 nan 8.190 nan 0.000 0.451 212 K N -0.594 119.761 120.400 -0.077 0.000 2.009 212 K HA -0.198 4.123 4.320 0.001 0.000 0.210 212 K C 2.178 178.687 176.600 -0.150 0.000 1.049 212 K CA 2.357 58.511 56.287 -0.222 0.000 0.929 212 K CB -0.396 31.952 32.500 -0.254 0.000 0.714 212 K HN 0.590 nan 8.250 nan 0.000 0.440 213 Y N 0.649 121.055 120.300 0.176 0.000 2.243 213 Y HA -0.115 4.435 4.550 0.001 0.000 0.293 213 Y C 2.261 178.288 175.900 0.211 0.000 1.124 213 Y CA 1.693 60.000 58.100 0.345 0.000 1.159 213 Y CB 0.076 38.633 38.460 0.161 0.000 1.008 213 Y HN 0.166 nan 8.280 nan 0.000 0.527 214 K N -1.743 118.788 120.400 0.217 0.000 2.365 214 K HA 0.062 4.383 4.320 0.001 0.000 0.197 214 K C 1.087 177.784 176.600 0.162 0.000 1.042 214 K CA 1.644 57.980 56.287 0.082 0.000 0.987 214 K CB 0.087 32.592 32.500 0.009 0.000 0.779 214 K HN 0.022 nan 8.250 nan 0.000 0.484 215 T N -0.606 114.089 114.554 0.236 0.000 3.232 215 T HA 0.274 4.625 4.350 0.001 0.000 0.259 215 T C 1.737 176.584 174.700 0.246 0.000 0.987 215 T CA 0.267 62.566 62.100 0.331 0.000 1.096 215 T CB 0.031 69.048 68.868 0.247 0.000 1.131 215 T HN 0.254 nan 8.240 nan 0.000 0.445 216 A N 1.118 124.014 122.820 0.127 0.000 1.865 216 A HA 0.000 4.321 4.320 0.001 0.000 0.217 216 A C 1.893 179.532 177.584 0.092 0.000 1.191 216 A CA 1.655 53.713 52.037 0.034 0.000 0.623 216 A CB -1.201 17.670 19.000 -0.216 0.000 0.826 216 A HN 0.472 nan 8.150 nan 0.000 0.444 217 F N -1.068 118.957 119.950 0.126 0.000 2.095 217 F HA -0.259 4.268 4.527 0.001 0.000 0.298 217 F C 2.439 178.389 175.800 0.251 0.000 1.104 217 F CA 2.122 60.223 58.000 0.169 0.000 1.232 217 F CB -0.592 38.475 39.000 0.112 0.000 0.987 217 F HN 0.567 nan 8.300 nan 0.000 0.475 218 Y N -2.095 118.384 120.300 0.299 0.000 2.448 218 Y HA 0.156 4.707 4.550 0.001 0.000 0.289 218 Y C 2.009 177.961 175.900 0.087 0.000 1.114 218 Y CA 0.861 59.085 58.100 0.207 0.000 1.235 218 Y CB -0.749 37.857 38.460 0.243 0.000 1.045 218 Y HN -0.145 nan 8.280 nan 0.000 0.554 219 S N -0.472 114.829 115.700 -0.665 0.000 2.478 219 S HA 0.163 4.634 4.470 0.001 0.000 0.222 219 S C 0.902 175.007 174.600 -0.825 0.000 1.008 219 S CA 0.693 58.367 58.200 -0.878 0.000 0.928 219 S CB -0.167 62.516 63.200 -0.862 0.000 0.781 219 S HN 0.503 nan 8.310 nan 0.000 0.518 220 F N -1.706 118.116 119.950 -0.214 0.000 2.531 220 F HA 0.313 4.841 4.527 0.001 0.000 0.273 220 F C 1.719 177.525 175.800 0.010 0.000 0.960 220 F CA -0.302 57.630 58.000 -0.113 0.000 1.207 220 F CB -0.365 38.577 39.000 -0.097 0.000 1.012 220 F HN 0.075 nan 8.300 nan 0.000 0.738 221 Y N 1.093 121.463 120.300 0.116 0.000 2.163 221 Y HA -0.165 4.385 4.550 0.001 0.000 0.288 221 Y C 2.251 178.183 175.900 0.054 0.000 1.136 221 Y CA 1.471 59.633 58.100 0.103 0.000 1.147 221 Y CB -0.650 37.907 38.460 0.162 0.000 0.987 221 Y HN 0.064 nan 8.280 nan 0.000 0.509 222 L N 1.780 122.996 121.223 -0.011 0.000 1.971 222 L HA -0.119 4.221 4.340 0.001 0.000 0.215 222 L C -0.741 175.978 176.870 -0.252 0.000 1.072 222 L CA 2.387 57.130 54.840 -0.162 0.000 0.758 222 L CB -1.947 40.084 42.059 -0.045 0.000 0.889 222 L HN 0.123 nan 8.230 nan 0.000 0.433 223 P HA -0.129 nan 4.420 nan 0.000 0.219 223 P C 2.058 179.248 177.300 -0.184 0.000 1.150 223 P CA 1.366 64.358 63.100 -0.180 0.000 0.814 223 P CB -0.130 31.451 31.700 -0.199 0.000 0.787 224 I N 0.281 120.725 120.570 -0.211 0.000 2.277 224 I HA -0.082 4.088 4.170 0.001 0.000 0.243 224 I C 2.447 178.392 176.117 -0.286 0.000 1.094 224 I CA 1.212 62.383 61.300 -0.215 0.000 1.393 224 I CB -1.822 36.086 38.000 -0.154 0.000 1.078 224 I HN -0.088 nan 8.210 nan 0.000 0.417 225 A N 0.843 123.401 122.820 -0.436 0.000 2.019 225 A HA -0.089 4.231 4.320 0.001 0.000 0.219 225 A C 2.489 179.926 177.584 -0.245 0.000 1.164 225 A CA 1.746 53.477 52.037 -0.509 0.000 0.644 225 A CB -0.574 17.870 19.000 -0.927 0.000 0.805 225 A HN 0.413 nan 8.150 nan 0.000 0.449 226 A N -0.382 122.350 122.820 -0.146 0.000 1.968 226 A HA 0.285 4.606 4.320 0.001 0.000 0.217 226 A C 2.414 179.994 177.584 -0.008 0.000 1.169 226 A CA 1.642 53.691 52.037 0.021 0.000 0.638 226 A CB -0.728 18.271 19.000 -0.001 0.000 0.812 226 A HN 0.917 nan 8.150 nan 0.000 0.446 227 A N -0.293 122.487 122.820 -0.067 0.000 1.897 227 A HA -0.028 4.292 4.320 0.001 0.000 0.215 227 A C 2.219 179.778 177.584 -0.043 0.000 1.181 227 A CA 1.549 53.579 52.037 -0.012 0.000 0.620 227 A CB -0.538 18.448 19.000 -0.023 0.000 0.821 227 A HN 0.506 nan 8.150 nan 0.000 0.443 228 M N -1.699 117.808 119.600 -0.155 0.000 2.082 228 M HA -0.225 4.255 4.480 0.001 0.000 0.258 228 M C 2.230 178.493 176.300 -0.061 0.000 1.071 228 M CA 2.082 57.259 55.300 -0.205 0.000 1.103 228 M CB -0.845 31.469 32.600 -0.477 0.000 1.307 228 M HN 0.552 nan 8.290 nan 0.000 0.409 229 Y N -0.019 120.303 120.300 0.036 0.000 2.207 229 Y HA -0.235 4.316 4.550 0.001 0.000 0.287 229 Y C 2.519 178.336 175.900 -0.139 0.000 1.156 229 Y CA 0.947 59.079 58.100 0.054 0.000 1.182 229 Y CB -0.309 38.199 38.460 0.081 0.000 0.979 229 Y HN 0.256 nan 8.280 nan 0.000 0.521 230 M N -1.096 118.392 119.600 -0.188 0.000 2.319 230 M HA -0.105 4.376 4.480 0.001 0.000 0.265 230 M C 1.993 178.292 176.300 -0.002 0.000 1.068 230 M CA 1.201 56.197 55.300 -0.507 0.000 1.118 230 M CB -0.115 32.288 32.600 -0.328 0.000 1.395 230 M HN 0.238 nan 8.290 nan 0.000 0.435 231 A N -0.299 122.541 122.820 0.034 0.000 2.307 231 A HA 0.443 4.763 4.320 0.001 0.000 0.218 231 A C 1.574 179.185 177.584 0.045 0.000 1.228 231 A CA 0.633 52.669 52.037 -0.002 0.000 0.857 231 A CB -0.649 18.279 19.000 -0.119 0.000 0.897 231 A HN 0.625 nan 8.150 nan 0.000 0.495 232 G N -0.739 108.134 108.800 0.122 0.000 2.179 232 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 232 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 232 G C 0.092 175.078 174.900 0.143 0.000 0.977 232 G CA 0.308 45.504 45.100 0.160 0.000 0.641 232 G HN 0.494 nan 8.290 nan 0.000 0.533 233 I N 2.084 122.716 120.570 0.103 0.000 2.278 233 I HA 0.367 4.538 4.170 0.001 0.000 0.296 233 I C 0.285 176.530 176.117 0.214 0.000 1.121 233 I CA 0.021 61.371 61.300 0.082 0.000 1.267 233 I CB 0.855 38.827 38.000 -0.047 0.000 1.447 233 I HN 0.237 nan 8.210 nan 0.000 0.509 234 D N 2.663 123.247 120.400 0.305 0.000 2.513 234 D HA 0.169 4.809 4.640 0.001 0.000 0.222 234 D C 0.934 177.430 176.300 0.327 0.000 1.210 234 D CA -0.412 53.861 54.000 0.456 0.000 0.825 234 D CB 0.454 41.565 40.800 0.517 0.000 1.037 234 D HN 0.446 nan 8.370 nan 0.000 0.506 235 G N 1.018 109.983 108.800 0.275 0.000 2.414 235 G HA2 0.049 4.009 3.960 0.001 0.000 0.236 235 G HA3 0.049 4.009 3.960 0.001 0.000 0.236 235 G C 0.592 175.649 174.900 0.263 0.000 1.293 235 G CA -0.302 44.922 45.100 0.207 0.000 0.869 235 G HN -0.008 nan 8.290 nan 0.000 0.556 236 E N 1.854 122.154 120.200 0.167 0.000 2.110 236 E HA -0.040 4.310 4.350 0.001 0.000 0.193 236 E C 2.733 179.423 176.600 0.150 0.000 0.988 236 E CA 1.972 58.457 56.400 0.142 0.000 0.804 236 E CB -0.173 29.583 29.700 0.093 0.000 0.745 236 E HN 0.596 nan 8.360 nan 0.000 0.458 237 K N 1.064 121.539 120.400 0.124 0.000 2.116 237 K HA -0.037 4.283 4.320 0.001 0.000 0.203 237 K C 1.928 178.588 176.600 0.101 0.000 1.052 237 K CA 1.405 57.751 56.287 0.098 0.000 0.952 237 K CB -0.622 31.925 32.500 0.079 0.000 0.729 237 K HN 0.126 nan 8.250 nan 0.000 0.446 238 E N 0.080 120.343 120.200 0.106 0.000 2.051 238 E HA -0.113 4.237 4.350 0.001 0.000 0.192 238 E C 2.069 178.697 176.600 0.046 0.000 0.991 238 E CA 1.327 57.761 56.400 0.057 0.000 0.799 238 E CB -0.248 29.456 29.700 0.007 0.000 0.748 238 E HN 0.682 nan 8.360 nan 0.000 0.449 239 H N -0.131 118.975 119.070 0.059 0.000 2.352 239 H HA -0.056 4.500 4.556 0.001 0.000 0.299 239 H C 2.038 177.448 175.328 0.138 0.000 1.097 239 H CA 1.441 57.564 56.048 0.124 0.000 1.311 239 H CB -0.106 29.733 29.762 0.129 0.000 1.377 239 H HN 0.243 nan 8.280 nan 0.000 0.504 240 A N 1.443 124.364 122.820 0.170 0.000 1.902 240 A HA -0.194 4.127 4.320 0.001 0.000 0.217 240 A C 2.285 179.829 177.584 -0.067 0.000 1.181 240 A CA 1.555 53.608 52.037 0.026 0.000 0.623 240 A CB -0.308 18.702 19.000 0.017 0.000 0.818 240 A HN 0.364 nan 8.150 nan 0.000 0.443 241 N N 0.590 119.269 118.700 -0.036 0.000 2.043 241 N HA -0.131 4.609 4.740 0.001 0.000 0.193 241 N C 1.907 177.337 175.510 -0.133 0.000 1.037 241 N CA 1.820 54.805 53.050 -0.109 0.000 0.851 241 N CB -0.702 37.824 38.487 0.065 0.000 1.027 241 N HN 0.447 nan 8.380 nan 0.000 0.422 242 A N 1.002 123.838 122.820 0.028 0.000 1.940 242 A HA -0.189 4.132 4.320 0.001 0.000 0.219 242 A C 2.168 179.793 177.584 0.068 0.000 1.176 242 A CA 1.589 53.704 52.037 0.130 0.000 0.631 242 A CB -0.522 18.639 19.000 0.268 0.000 0.814 242 A HN 0.293 nan 8.150 nan 0.000 0.446 243 K N -0.279 120.167 120.400 0.077 0.000 2.063 243 K HA -0.164 4.157 4.320 0.001 0.000 0.208 243 K C 2.027 178.512 176.600 -0.192 0.000 1.048 243 K CA 1.504 57.761 56.287 -0.049 0.000 0.928 243 K CB -0.136 32.205 32.500 -0.266 0.000 0.713 243 K HN 0.340 nan 8.250 nan 0.000 0.442 244 K N 0.427 120.648 120.400 -0.298 0.000 2.113 244 K HA -0.174 4.147 4.320 0.001 0.000 0.208 244 K C 2.121 178.520 176.600 -0.336 0.000 1.047 244 K CA 1.461 57.505 56.287 -0.405 0.000 0.928 244 K CB -0.192 31.823 32.500 -0.809 0.000 0.716 244 K HN 0.254 nan 8.250 nan 0.000 0.446 245 I N 0.772 121.130 120.570 -0.355 0.000 2.235 245 I HA -0.248 3.922 4.170 0.001 0.000 0.241 245 I C 2.294 178.266 176.117 -0.241 0.000 1.085 245 I CA 0.835 61.918 61.300 -0.363 0.000 1.378 245 I CB -0.211 37.366 38.000 -0.704 0.000 1.076 245 I HN 0.035 nan 8.210 nan 0.000 0.415 246 L N 0.251 121.395 121.223 -0.131 0.000 2.042 246 L HA -0.237 4.103 4.340 0.001 0.000 0.210 246 L C 2.515 179.341 176.870 -0.073 0.000 1.076 246 L CA 1.301 56.160 54.840 0.032 0.000 0.749 246 L CB -0.623 41.578 42.059 0.236 0.000 0.893 246 L HN 0.272 nan 8.230 nan 0.000 0.432 247 L N -0.749 120.384 121.223 -0.150 0.000 1.976 247 L HA -0.199 4.141 4.340 0.001 0.000 0.209 247 L C 2.775 179.516 176.870 -0.214 0.000 1.071 247 L CA 1.295 55.985 54.840 -0.250 0.000 0.746 247 L CB -0.697 41.148 42.059 -0.357 0.000 0.890 247 L HN 0.290 nan 8.230 nan 0.000 0.432 248 E N -0.134 119.967 120.200 -0.164 0.000 2.130 248 E HA -0.262 4.089 4.350 0.001 0.000 0.196 248 E C 2.176 178.711 176.600 -0.108 0.000 0.998 248 E CA 1.386 57.732 56.400 -0.090 0.000 0.806 248 E CB -0.142 29.546 29.700 -0.020 0.000 0.738 248 E HN 0.442 nan 8.360 nan 0.000 0.459 249 M N -0.530 118.946 119.600 -0.207 0.000 2.065 249 M HA -0.145 4.335 4.480 0.001 0.000 0.259 249 M C 2.266 178.232 176.300 -0.556 0.000 1.069 249 M CA 1.921 57.029 55.300 -0.321 0.000 1.110 249 M CB -0.505 31.872 32.600 -0.373 0.000 1.328 249 M HN 0.138 nan 8.290 nan 0.000 0.405 250 G N -0.541 107.796 108.800 -0.773 0.000 2.450 250 G HA2 -0.283 3.678 3.960 0.001 0.000 0.220 250 G HA3 -0.283 3.678 3.960 0.001 0.000 0.220 250 G C 1.235 176.058 174.900 -0.128 0.000 1.130 250 G CA 1.301 46.026 45.100 -0.626 0.000 0.760 250 G HN 0.603 nan 8.290 nan 0.000 0.557 251 E N -0.310 119.840 120.200 -0.085 0.000 2.017 251 E HA -0.183 4.167 4.350 0.001 0.000 0.193 251 E C 2.093 178.760 176.600 0.111 0.000 0.997 251 E CA 1.117 57.532 56.400 0.025 0.000 0.804 251 E CB -0.371 29.357 29.700 0.047 0.000 0.757 251 E HN 0.355 nan 8.360 nan 0.000 0.448 252 F N 0.785 120.760 119.950 0.041 0.000 2.087 252 F HA -0.274 4.253 4.527 0.001 0.000 0.299 252 F C 1.935 177.798 175.800 0.105 0.000 1.100 252 F CA 1.868 59.940 58.000 0.121 0.000 1.226 252 F CB -0.725 38.313 39.000 0.064 0.000 0.983 252 F HN 0.169 nan 8.300 nan 0.000 0.479 253 F N 1.302 121.083 119.950 -0.281 0.000 2.091 253 F HA -0.289 4.239 4.527 0.001 0.000 0.299 253 F C 2.607 178.297 175.800 -0.183 0.000 1.103 253 F CA 2.391 60.235 58.000 -0.261 0.000 1.228 253 F CB -0.867 38.125 39.000 -0.013 0.000 0.984 253 F HN 0.148 nan 8.300 nan 0.000 0.477 254 Q N 0.749 120.554 119.800 0.009 0.000 2.119 254 Q HA -0.119 4.221 4.340 0.001 0.000 0.201 254 Q C 2.104 178.056 176.000 -0.080 0.000 0.972 254 Q CA 1.925 57.717 55.803 -0.018 0.000 0.847 254 Q CB -0.580 28.196 28.738 0.062 0.000 0.903 254 Q HN 0.630 nan 8.270 nan 0.000 0.433 255 I N 0.045 120.547 120.570 -0.112 0.000 2.361 255 I HA -0.293 3.878 4.170 0.001 0.000 0.251 255 I C 2.425 178.396 176.117 -0.244 0.000 1.133 255 I CA 1.213 62.386 61.300 -0.210 0.000 1.413 255 I CB -0.272 37.405 38.000 -0.539 0.000 1.073 255 I HN 0.371 nan 8.210 nan 0.000 0.424 256 Q N 0.279 119.853 119.800 -0.376 0.000 2.096 256 Q HA -0.228 4.113 4.340 0.001 0.000 0.197 256 Q C 1.969 177.824 176.000 -0.241 0.000 0.964 256 Q CA 1.407 57.033 55.803 -0.295 0.000 0.838 256 Q CB -0.066 28.342 28.738 -0.551 0.000 0.906 256 Q HN 0.479 nan 8.270 nan 0.000 0.444 257 D N 0.396 120.593 120.400 -0.337 0.000 2.149 257 D HA -0.197 4.443 4.640 0.001 0.000 0.198 257 D C 0.922 177.165 176.300 -0.095 0.000 0.990 257 D CA 1.175 55.036 54.000 -0.232 0.000 0.839 257 D CB 0.251 40.910 40.800 -0.236 0.000 0.948 257 D HN 0.187 nan 8.370 nan 0.000 0.460 258 D N -0.461 119.916 120.400 -0.038 0.000 2.084 258 D HA -0.173 4.468 4.640 0.001 0.000 0.196 258 D C 1.862 178.168 176.300 0.010 0.000 0.985 258 D CA 0.716 54.735 54.000 0.031 0.000 0.826 258 D CB -0.889 39.993 40.800 0.136 0.000 0.978 258 D HN 0.366 nan 8.370 nan 0.000 0.456 259 Y N 1.492 121.702 120.300 -0.149 0.000 2.151 259 Y HA -0.196 4.354 4.550 0.001 0.000 0.284 259 Y C 2.146 177.968 175.900 -0.131 0.000 1.166 259 Y CA 1.465 59.433 58.100 -0.220 0.000 1.163 259 Y CB -0.352 37.577 38.460 -0.884 0.000 0.974 259 Y HN -0.068 nan 8.280 nan 0.000 0.511 260 L N -0.295 120.878 121.223 -0.083 0.000 2.201 260 L HA -0.165 4.176 4.340 0.001 0.000 0.212 260 L C 2.091 178.882 176.870 -0.132 0.000 1.105 260 L CA 1.484 56.266 54.840 -0.097 0.000 0.775 260 L CB -0.657 41.371 42.059 -0.050 0.000 0.913 260 L HN 0.226 nan 8.230 nan 0.000 0.440 261 D N 0.351 120.681 120.400 -0.118 0.000 2.116 261 D HA -0.240 4.400 4.640 0.001 0.000 0.193 261 D C 1.981 178.177 176.300 -0.172 0.000 0.998 261 D CA 1.404 55.340 54.000 -0.107 0.000 0.836 261 D CB 0.192 40.952 40.800 -0.067 0.000 0.951 261 D HN 0.108 nan 8.370 nan 0.000 0.449 262 L N -1.311 119.745 121.223 -0.278 0.000 2.189 262 L HA 0.262 4.602 4.340 0.001 0.000 0.199 262 L C 0.955 177.490 176.870 -0.559 0.000 1.074 262 L CA 1.171 55.733 54.840 -0.463 0.000 0.783 262 L CB -0.277 41.378 42.059 -0.673 0.000 0.955 262 L HN 0.021 nan 8.230 nan 0.000 0.460 263 F N 0.073 119.731 119.950 -0.487 0.000 2.713 263 F HA 0.447 4.974 4.527 0.000 0.000 0.294 263 F C 0.931 176.513 175.800 -0.363 0.000 1.152 263 F CA -0.177 57.478 58.000 -0.574 0.000 1.385 263 F CB -0.027 38.167 39.000 -1.344 0.000 0.981 263 F HN 0.126 nan 8.300 nan 0.000 0.514 264 G N -0.730 108.008 108.800 -0.104 0.000 2.533 264 G HA2 0.224 4.184 3.960 0.001 0.000 0.304 264 G HA3 0.224 4.184 3.960 0.001 0.000 0.304 264 G C -1.749 173.139 174.900 -0.019 0.000 1.263 264 G CA -0.520 44.564 45.100 -0.027 0.000 0.964 264 G HN -0.080 nan 8.290 nan 0.000 0.479 265 D N 1.428 121.831 120.400 0.006 0.000 2.344 265 D HA 0.242 4.882 4.640 0.001 0.000 0.253 265 D C -1.232 175.066 176.300 -0.004 0.000 1.255 265 D CA -2.067 51.935 54.000 0.003 0.000 0.894 265 D CB 1.746 42.555 40.800 0.015 0.000 1.067 265 D HN -0.082 nan 8.370 nan 0.000 0.492 266 P HA -0.220 nan 4.420 nan 0.000 0.216 266 P C 1.453 178.751 177.300 -0.003 0.000 1.154 266 P CA 1.660 64.753 63.100 -0.012 0.000 0.865 266 P CB 0.066 31.757 31.700 -0.015 0.000 0.789 267 S N -1.439 114.261 115.700 0.000 0.000 2.400 267 S HA -0.146 4.324 4.470 0.001 0.000 0.232 267 S C 1.885 176.488 174.600 0.005 0.000 1.025 267 S CA 1.770 59.972 58.200 0.004 0.000 0.993 267 S CB -1.741 61.463 63.200 0.006 0.000 0.808 267 S HN 0.010 nan 8.310 nan 0.000 0.478 268 V N 2.584 122.502 119.914 0.006 0.000 2.407 268 V HA -0.062 4.058 4.120 0.001 0.000 0.245 268 V C 3.010 179.107 176.094 0.004 0.000 1.041 268 V CA 1.773 64.078 62.300 0.008 0.000 1.040 268 V CB -1.500 30.332 31.823 0.014 0.000 0.671 268 V HN 0.832 nan 8.190 nan 0.000 0.455 269 T N -2.294 112.261 114.554 0.000 0.000 3.081 269 T HA 0.229 4.580 4.350 0.001 0.000 0.255 269 T C 1.707 176.406 174.700 -0.002 0.000 1.113 269 T CA 0.892 62.989 62.100 -0.004 0.000 1.082 269 T CB 0.289 69.149 68.868 -0.012 0.000 0.939 269 T HN 0.965 nan 8.240 nan 0.000 0.506 270 G N 2.267 111.066 108.800 -0.000 0.000 2.175 270 G HA2 -0.296 3.664 3.960 0.001 0.000 0.265 270 G HA3 -0.296 3.664 3.960 0.001 0.000 0.265 270 G C -0.011 174.895 174.900 0.011 0.000 0.979 270 G CA 0.833 45.934 45.100 0.002 0.000 0.663 270 G HN 1.007 nan 8.290 nan 0.000 0.533 271 K N -0.681 119.724 120.400 0.009 0.000 2.499 271 K HA 0.780 5.100 4.320 0.001 0.000 0.277 271 K C -0.521 176.080 176.600 0.002 0.000 1.025 271 K CA -1.123 55.174 56.287 0.017 0.000 0.900 271 K CB 1.626 34.143 32.500 0.028 0.000 1.494 271 K HN 0.478 nan 8.250 nan 0.000 0.442 272 I N -1.073 119.500 120.570 0.004 0.000 2.569 272 I HA 0.458 4.629 4.170 0.001 0.000 0.296 272 I C 0.376 176.480 176.117 -0.023 0.000 1.028 272 I CA -0.834 60.457 61.300 -0.016 0.000 1.082 272 I CB 1.369 39.358 38.000 -0.017 0.000 1.264 272 I HN 0.787 nan 8.210 nan 0.000 0.429 273 G N 2.318 111.089 108.800 -0.049 0.000 2.491 273 G HA2 0.412 4.372 3.960 0.001 0.000 0.242 273 G HA3 0.412 4.372 3.960 0.001 0.000 0.242 273 G C 0.518 175.384 174.900 -0.056 0.000 1.266 273 G CA 0.351 45.415 45.100 -0.059 0.000 0.844 273 G HN 0.959 nan 8.290 nan 0.000 0.571 274 T N -2.132 112.392 114.554 -0.051 0.000 3.131 274 T HA 0.094 4.444 4.350 0.001 0.000 0.283 274 T C 1.022 175.677 174.700 -0.076 0.000 0.906 274 T CA 0.296 62.362 62.100 -0.057 0.000 0.882 274 T CB 0.259 69.110 68.868 -0.029 0.000 1.208 274 T HN 0.290 nan 8.240 nan 0.000 0.561 275 D N 2.335 122.700 120.400 -0.059 0.000 2.133 275 D HA -0.073 4.567 4.640 0.001 0.000 0.192 275 D C 1.812 178.029 176.300 -0.139 0.000 1.001 275 D CA 1.299 55.272 54.000 -0.046 0.000 0.844 275 D CB -0.266 40.540 40.800 0.010 0.000 0.944 275 D HN 0.471 nan 8.370 nan 0.000 0.447 276 I N 1.070 121.529 120.570 -0.185 0.000 2.090 276 I HA -0.272 3.898 4.170 0.001 0.000 0.236 276 I C 2.516 178.290 176.117 -0.572 0.000 1.064 276 I CA 1.131 62.161 61.300 -0.449 0.000 1.324 276 I CB -0.550 37.316 38.000 -0.223 0.000 1.044 276 I HN 0.092 nan 8.210 nan 0.000 0.399 277 Q N 0.209 119.829 119.800 -0.301 0.000 2.364 277 Q HA -0.200 4.141 4.340 0.001 0.000 0.209 277 Q C 0.656 176.542 176.000 -0.191 0.000 0.977 277 Q CA 1.435 57.102 55.803 -0.227 0.000 0.885 277 Q CB -0.631 28.025 28.738 -0.137 0.000 0.941 277 Q HN 0.473 nan 8.270 nan 0.000 0.464 278 D N 1.153 121.447 120.400 -0.177 0.000 2.340 278 D HA -0.003 4.637 4.640 0.001 0.000 0.220 278 D C -0.020 176.229 176.300 -0.084 0.000 1.039 278 D CA 0.141 54.081 54.000 -0.098 0.000 0.866 278 D CB -0.397 40.370 40.800 -0.054 0.000 0.913 278 D HN 0.283 nan 8.370 nan 0.000 0.523 279 N N 0.791 119.355 118.700 -0.227 0.000 2.721 279 N HA -0.193 4.548 4.740 0.001 0.000 0.249 279 N C -0.704 174.970 175.510 0.274 0.000 1.072 279 N CA 0.465 53.490 53.050 -0.042 0.000 0.710 279 N CB -0.456 38.094 38.487 0.104 0.000 0.993 279 N HN -0.021 nan 8.380 nan 0.000 0.547 280 K N -0.051 120.414 120.400 0.108 0.000 2.219 280 K HA 0.176 4.496 4.320 0.001 0.000 0.258 280 K C 0.325 176.800 176.600 -0.209 0.000 1.008 280 K CA -0.324 55.997 56.287 0.056 0.000 0.928 280 K CB 0.784 33.298 32.500 0.025 0.000 0.983 280 K HN 0.329 nan 8.250 nan 0.000 0.484 281 C N 3.088 122.178 119.300 -0.350 0.000 2.183 281 C HA 0.202 4.662 4.460 0.001 0.000 0.409 281 C C 0.959 175.829 174.990 -0.199 0.000 1.022 281 C CA -0.356 58.199 59.018 -0.771 0.000 1.367 281 C CB -1.927 25.636 27.740 -0.294 0.000 1.650 281 C HN 0.671 nan 8.230 nan 0.000 0.499 282 S N 3.644 119.200 115.700 -0.240 0.000 2.652 282 S HA 0.236 4.706 4.470 0.001 0.000 0.270 282 S C 0.689 175.122 174.600 -0.278 0.000 1.243 282 S CA -0.421 57.763 58.200 -0.027 0.000 0.999 282 S CB 0.486 63.692 63.200 0.010 0.000 0.973 282 S HN 0.918 nan 8.310 nan 0.000 0.544 283 W N 3.198 124.166 121.300 -0.553 0.000 2.335 283 W HA -0.097 4.564 4.660 0.000 0.000 0.311 283 W C 1.656 177.872 176.519 -0.504 0.000 1.213 283 W CA 1.549 58.361 57.345 -0.888 0.000 1.274 283 W CB -0.660 28.410 29.460 -0.650 0.000 1.148 283 W HN 0.743 nan 8.180 nan 0.000 0.498 284 L N -0.316 120.754 121.223 -0.255 0.000 1.951 284 L HA -0.348 3.992 4.340 0.001 0.000 0.222 284 L C 2.493 178.931 176.870 -0.720 0.000 1.078 284 L CA 2.082 56.613 54.840 -0.515 0.000 0.778 284 L CB -1.766 40.046 42.059 -0.411 0.000 0.893 284 L HN -0.054 nan 8.230 nan 0.000 0.436 285 V N -0.573 119.053 119.914 -0.482 0.000 2.469 285 V HA -0.241 3.879 4.120 0.001 0.000 0.251 285 V C 2.318 178.211 176.094 -0.334 0.000 1.064 285 V CA 1.680 63.779 62.300 -0.335 0.000 1.066 285 V CB 0.133 31.702 31.823 -0.423 0.000 0.667 285 V HN 0.264 nan 8.190 nan 0.000 0.461 286 V N -0.378 119.271 119.914 -0.441 0.000 2.515 286 V HA -0.208 3.912 4.120 0.001 0.000 0.250 286 V C 2.545 178.376 176.094 -0.439 0.000 1.058 286 V CA 1.876 63.953 62.300 -0.373 0.000 1.064 286 V CB -0.526 31.022 31.823 -0.458 0.000 0.675 286 V HN 0.537 nan 8.190 nan 0.000 0.461 287 Q N -1.104 118.289 119.800 -0.679 0.000 2.049 287 Q HA -0.153 4.187 4.340 0.001 0.000 0.198 287 Q C 2.455 178.236 176.000 -0.365 0.000 0.971 287 Q CA 1.850 57.262 55.803 -0.652 0.000 0.833 287 Q CB -1.274 26.846 28.738 -1.030 0.000 0.896 287 Q HN 0.703 nan 8.270 nan 0.000 0.434 288 C N 0.700 119.803 119.300 -0.328 0.000 2.398 288 C HA -0.132 4.328 4.460 0.001 0.000 0.276 288 C C 2.729 177.690 174.990 -0.048 0.000 1.222 288 C CA 0.695 59.650 59.018 -0.105 0.000 1.746 288 C CB -1.181 26.618 27.740 0.097 0.000 2.039 288 C HN 0.507 nan 8.230 nan 0.000 0.470 289 L N 0.070 121.256 121.223 -0.061 0.000 2.187 289 L HA -0.190 4.150 4.340 0.001 0.000 0.213 289 L C 2.698 179.572 176.870 0.005 0.000 1.100 289 L CA 1.662 56.508 54.840 0.010 0.000 0.765 289 L CB -0.464 41.608 42.059 0.022 0.000 0.904 289 L HN 0.545 nan 8.230 nan 0.000 0.437 290 Q N -1.400 118.362 119.800 -0.064 0.000 2.360 290 Q HA 0.013 4.353 4.340 0.001 0.000 0.202 290 Q C 1.618 177.593 176.000 -0.040 0.000 0.915 290 Q CA 0.201 55.971 55.803 -0.055 0.000 0.943 290 Q CB 0.505 29.186 28.738 -0.095 0.000 1.064 290 Q HN 0.345 nan 8.270 nan 0.000 0.511 291 R N -0.829 119.650 120.500 -0.035 0.000 2.469 291 R HA 0.291 4.631 4.340 0.001 0.000 0.250 291 R C -0.165 176.143 176.300 0.013 0.000 0.909 291 R CA -0.020 56.069 56.100 -0.017 0.000 1.050 291 R CB 1.060 31.341 30.300 -0.030 0.000 1.256 291 R HN -0.026 nan 8.270 nan 0.000 0.550 292 A N 1.048 123.888 122.820 0.033 0.000 2.340 292 A HA 0.356 4.676 4.320 0.001 0.000 0.268 292 A C 0.437 178.058 177.584 0.062 0.000 1.100 292 A CA -0.323 51.751 52.037 0.060 0.000 0.803 292 A CB 0.439 19.493 19.000 0.089 0.000 1.043 292 A HN 0.264 nan 8.150 nan 0.000 0.488 293 T N -0.149 114.438 114.554 0.055 0.000 2.788 293 T HA 0.382 4.732 4.350 0.001 0.000 0.287 293 T C -1.853 172.885 174.700 0.062 0.000 1.007 293 T CA -1.141 60.983 62.100 0.041 0.000 1.005 293 T CB 0.419 69.305 68.868 0.030 0.000 1.012 293 T HN 0.312 nan 8.240 nan 0.000 0.530 294 P HA -0.143 nan 4.420 nan 0.000 0.216 294 P C 1.643 178.996 177.300 0.088 0.000 1.153 294 P CA 1.153 64.273 63.100 0.032 0.000 0.858 294 P CB -0.025 31.668 31.700 -0.013 0.000 0.789 295 E N 0.142 120.378 120.200 0.059 0.000 2.110 295 E HA -0.232 4.119 4.350 0.001 0.000 0.193 295 E C 1.959 178.597 176.600 0.064 0.000 0.988 295 E CA 1.275 57.707 56.400 0.054 0.000 0.804 295 E CB -0.905 28.815 29.700 0.033 0.000 0.745 295 E HN 0.410 nan 8.360 nan 0.000 0.458 296 Q N -0.216 119.628 119.800 0.074 0.000 2.137 296 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 296 Q C 1.953 178.004 176.000 0.084 0.000 0.960 296 Q CA 0.953 56.796 55.803 0.066 0.000 0.847 296 Q CB -0.260 28.516 28.738 0.064 0.000 0.915 296 Q HN 0.333 nan 8.270 nan 0.000 0.448 297 Y N 1.397 121.694 120.300 -0.004 0.000 2.053 297 Y HA -0.353 4.197 4.550 0.001 0.000 0.277 297 Y C 2.283 178.178 175.900 -0.008 0.000 1.159 297 Y CA 1.784 59.878 58.100 -0.010 0.000 1.125 297 Y CB 0.074 38.524 38.460 -0.017 0.000 0.969 297 Y HN 0.076 nan 8.280 nan 0.000 0.492 298 Q N 0.293 120.216 119.800 0.205 0.000 2.135 298 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 298 Q C 2.428 178.432 176.000 0.007 0.000 0.981 298 Q CA 2.030 57.898 55.803 0.107 0.000 0.856 298 Q CB -0.469 28.335 28.738 0.111 0.000 0.902 298 Q HN 0.662 nan 8.270 nan 0.000 0.425 299 I N 0.246 120.819 120.570 0.005 0.000 2.163 299 I HA -0.303 3.867 4.170 0.001 0.000 0.243 299 I C 2.252 178.338 176.117 -0.052 0.000 1.085 299 I CA 0.662 61.950 61.300 -0.019 0.000 1.347 299 I CB -0.376 37.616 38.000 -0.013 0.000 1.044 299 I HN 0.163 nan 8.210 nan 0.000 0.408 300 L N 1.220 122.389 121.223 -0.090 0.000 1.989 300 L HA -0.262 4.078 4.340 0.001 0.000 0.211 300 L C 2.502 179.296 176.870 -0.127 0.000 1.071 300 L CA 1.987 56.749 54.840 -0.130 0.000 0.749 300 L CB -0.861 41.066 42.059 -0.220 0.000 0.890 300 L HN 0.154 nan 8.230 nan 0.000 0.431 301 K N -0.516 119.752 120.400 -0.221 0.000 2.032 301 K HA -0.183 4.138 4.320 0.001 0.000 0.209 301 K C 1.767 178.334 176.600 -0.053 0.000 1.048 301 K CA 1.881 58.060 56.287 -0.179 0.000 0.927 301 K CB -0.172 32.219 32.500 -0.182 0.000 0.712 301 K HN 0.447 nan 8.250 nan 0.000 0.441 302 E N 0.482 120.661 120.200 -0.035 0.000 2.511 302 E HA -0.043 4.308 4.350 0.001 0.000 0.196 302 E C 0.992 177.586 176.600 -0.010 0.000 1.066 302 E CA 0.789 57.180 56.400 -0.014 0.000 0.871 302 E CB -0.293 29.402 29.700 -0.009 0.000 0.863 302 E HN 0.409 nan 8.360 nan 0.000 0.520 303 N N -1.971 116.729 118.700 -0.001 0.000 2.325 303 N HA 0.081 4.822 4.740 0.001 0.000 0.220 303 N C -0.467 175.062 175.510 0.032 0.000 1.176 303 N CA -0.216 52.832 53.050 -0.003 0.000 0.861 303 N CB 0.382 38.854 38.487 -0.025 0.000 1.230 303 N HN 0.406 nan 8.380 nan 0.000 0.479 304 Y N 1.414 121.674 120.300 -0.066 0.000 2.346 304 Y HA 0.394 4.945 4.550 0.001 0.000 0.330 304 Y C 1.445 177.344 175.900 -0.001 0.000 1.178 304 Y CA 1.124 59.208 58.100 -0.028 0.000 1.331 304 Y CB 0.722 39.194 38.460 0.020 0.000 1.253 304 Y HN 0.373 nan 8.280 nan 0.000 0.529 305 G N 3.344 111.905 108.800 -0.399 0.000 2.136 305 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 305 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 305 G C -0.217 174.607 174.900 -0.128 0.000 0.989 305 G CA 0.105 45.065 45.100 -0.233 0.000 0.682 305 G HN 0.626 nan 8.290 nan 0.000 0.522 306 Q N -1.406 118.314 119.800 -0.134 0.000 2.345 306 Q HA 0.679 5.020 4.340 0.001 0.000 0.268 306 Q C 0.904 176.850 176.000 -0.090 0.000 1.054 306 Q CA -1.010 54.743 55.803 -0.084 0.000 0.835 306 Q CB 1.525 30.228 28.738 -0.059 0.000 1.339 306 Q HN 0.013 nan 8.270 nan 0.000 0.447 307 K N 0.753 121.114 120.400 -0.064 0.000 2.366 307 K HA 0.022 4.342 4.320 0.001 0.000 0.198 307 K C -0.509 176.058 176.600 -0.054 0.000 1.044 307 K CA 0.539 56.791 56.287 -0.058 0.000 0.973 307 K CB 0.259 32.735 32.500 -0.040 0.000 0.767 307 K HN 0.488 nan 8.250 nan 0.000 0.475 308 E N 0.089 120.259 120.200 -0.050 0.000 2.491 308 E HA 0.016 4.367 4.350 0.001 0.000 0.250 308 E C 0.834 177.402 176.600 -0.053 0.000 1.061 308 E CA 0.332 56.705 56.400 -0.045 0.000 0.942 308 E CB 0.762 30.439 29.700 -0.038 0.000 0.957 308 E HN 0.249 nan 8.360 nan 0.000 0.480 309 A N 4.608 127.398 122.820 -0.049 0.000 1.915 309 A HA -0.349 3.972 4.320 0.001 0.000 0.220 309 A C 1.780 179.331 177.584 -0.056 0.000 1.198 309 A CA 2.271 54.276 52.037 -0.053 0.000 0.647 309 A CB -0.511 18.463 19.000 -0.043 0.000 0.825 309 A HN 0.702 nan 8.150 nan 0.000 0.456 310 E N 0.077 120.248 120.200 -0.047 0.000 2.208 310 E HA -0.072 4.278 4.350 0.001 0.000 0.193 310 E C 1.738 178.305 176.600 -0.054 0.000 0.988 310 E CA 1.362 57.734 56.400 -0.046 0.000 0.828 310 E CB -0.327 29.352 29.700 -0.035 0.000 0.763 310 E HN 0.641 nan 8.360 nan 0.000 0.478 311 K N 0.610 120.978 120.400 -0.055 0.000 2.057 311 K HA -0.064 4.256 4.320 0.001 0.000 0.207 311 K C 2.019 178.571 176.600 -0.080 0.000 1.049 311 K CA 1.318 57.570 56.287 -0.059 0.000 0.931 311 K CB -0.131 32.337 32.500 -0.053 0.000 0.714 311 K HN 0.036 nan 8.250 nan 0.000 0.440 312 V N 1.191 121.049 119.914 -0.093 0.000 2.261 312 V HA -0.260 3.860 4.120 0.001 0.000 0.246 312 V C 2.299 178.316 176.094 -0.129 0.000 1.047 312 V CA 2.054 64.282 62.300 -0.121 0.000 1.015 312 V CB -0.730 31.021 31.823 -0.119 0.000 0.642 312 V HN 0.371 nan 8.190 nan 0.000 0.446 313 A N 0.006 122.764 122.820 -0.103 0.000 1.986 313 A HA -0.274 4.047 4.320 0.001 0.000 0.220 313 A C 2.350 179.874 177.584 -0.099 0.000 1.171 313 A CA 2.048 54.028 52.037 -0.095 0.000 0.640 313 A CB -0.534 18.426 19.000 -0.067 0.000 0.811 313 A HN 0.565 nan 8.150 nan 0.000 0.451 314 R N -0.738 119.706 120.500 -0.094 0.000 2.081 314 R HA -0.086 4.254 4.340 0.001 0.000 0.235 314 R C 2.029 178.246 176.300 -0.139 0.000 1.131 314 R CA 1.535 57.582 56.100 -0.089 0.000 0.960 314 R CB -0.623 29.636 30.300 -0.068 0.000 0.856 314 R HN 0.436 nan 8.270 nan 0.000 0.436 315 V N 1.423 121.219 119.914 -0.198 0.000 2.307 315 V HA -0.239 3.881 4.120 0.001 0.000 0.245 315 V C 2.350 178.092 176.094 -0.587 0.000 1.045 315 V CA 1.681 63.757 62.300 -0.373 0.000 1.024 315 V CB -0.519 31.104 31.823 -0.334 0.000 0.651 315 V HN 0.280 nan 8.190 nan 0.000 0.449 316 K N 0.337 120.495 120.400 -0.405 0.000 2.103 316 K HA -0.205 4.116 4.320 0.001 0.000 0.207 316 K C 2.203 178.758 176.600 -0.075 0.000 1.048 316 K CA 1.526 57.650 56.287 -0.271 0.000 0.930 316 K CB -0.337 32.037 32.500 -0.210 0.000 0.716 316 K HN 0.463 nan 8.250 nan 0.000 0.444 317 A N 1.092 123.862 122.820 -0.083 0.000 1.902 317 A HA -0.162 4.158 4.320 0.001 0.000 0.217 317 A C 1.973 179.566 177.584 0.015 0.000 1.181 317 A CA 1.236 53.266 52.037 -0.011 0.000 0.623 317 A CB -0.591 18.393 19.000 -0.026 0.000 0.818 317 A HN 0.348 nan 8.150 nan 0.000 0.443 318 L N -0.637 120.557 121.223 -0.049 0.000 1.970 318 L HA -0.186 4.154 4.340 0.001 0.000 0.212 318 L C 2.350 179.316 176.870 0.160 0.000 1.071 318 L CA 2.015 56.862 54.840 0.011 0.000 0.751 318 L CB -1.353 40.672 42.059 -0.057 0.000 0.889 318 L HN 0.575 nan 8.230 nan 0.000 0.432 319 Y N 0.005 120.349 120.300 0.073 0.000 2.102 319 Y HA -0.351 4.199 4.550 0.001 0.000 0.280 319 Y C 2.568 178.565 175.900 0.162 0.000 1.178 319 Y CA 1.358 59.536 58.100 0.130 0.000 1.146 319 Y CB -0.318 38.272 38.460 0.216 0.000 0.968 319 Y HN 0.389 nan 8.280 nan 0.000 0.504 320 E N 0.109 120.524 120.200 0.358 0.000 2.150 320 E HA -0.191 4.159 4.350 0.001 0.000 0.193 320 E C 1.897 178.582 176.600 0.141 0.000 0.985 320 E CA 0.913 57.457 56.400 0.240 0.000 0.814 320 E CB -0.118 29.715 29.700 0.221 0.000 0.752 320 E HN 0.561 nan 8.360 nan 0.000 0.466 321 E N 0.507 120.783 120.200 0.126 0.000 2.077 321 E HA -0.135 4.215 4.350 0.001 0.000 0.193 321 E C 1.699 178.346 176.600 0.080 0.000 0.989 321 E CA 0.722 57.173 56.400 0.085 0.000 0.800 321 E CB 0.069 29.810 29.700 0.069 0.000 0.746 321 E HN 0.231 nan 8.360 nan 0.000 0.452 322 L N 0.700 121.984 121.223 0.102 0.000 2.591 322 L HA -0.022 4.318 4.340 0.001 0.000 0.228 322 L C -0.154 176.754 176.870 0.062 0.000 1.133 322 L CA -0.001 54.886 54.840 0.078 0.000 0.880 322 L CB 0.123 42.235 42.059 0.089 0.000 1.033 322 L HN 0.089 nan 8.230 nan 0.000 0.450 323 D N -0.929 119.513 120.400 0.070 0.000 3.059 323 D HA -0.227 4.413 4.640 0.001 0.000 0.220 323 D C 1.368 177.700 176.300 0.053 0.000 1.169 323 D CA 0.678 54.709 54.000 0.051 0.000 0.902 323 D CB -1.178 39.646 40.800 0.040 0.000 1.116 323 D HN 0.296 nan 8.370 nan 0.000 0.417 324 L N -0.755 120.505 121.223 0.061 0.000 2.043 324 L HA -0.159 4.182 4.340 0.001 0.000 0.212 324 L C -0.443 176.503 176.870 0.127 0.000 1.075 324 L CA 1.734 56.614 54.840 0.067 0.000 0.752 324 L CB -1.735 40.340 42.059 0.026 0.000 0.891 324 L HN 0.145 nan 8.230 nan 0.000 0.432 325 P HA -0.144 nan 4.420 nan 0.000 0.218 325 P C 1.521 178.886 177.300 0.108 0.000 1.148 325 P CA 1.715 64.844 63.100 0.048 0.000 0.822 325 P CB 0.026 31.629 31.700 -0.161 0.000 0.784 326 A N -0.526 122.336 122.820 0.069 0.000 1.898 326 A HA -0.132 4.189 4.320 0.001 0.000 0.216 326 A C 2.301 179.938 177.584 0.088 0.000 1.181 326 A CA 1.652 53.723 52.037 0.057 0.000 0.620 326 A CB -1.693 17.330 19.000 0.037 0.000 0.819 326 A HN 0.005 nan 8.150 nan 0.000 0.442 327 V N -0.525 119.470 119.914 0.135 0.000 2.252 327 V HA -0.332 3.788 4.120 0.001 0.000 0.249 327 V C 2.346 178.642 176.094 0.337 0.000 1.056 327 V CA 2.454 64.878 62.300 0.206 0.000 1.022 327 V CB -1.225 30.710 31.823 0.186 0.000 0.641 327 V HN 0.682 nan 8.190 nan 0.000 0.445 328 F N 0.404 120.503 119.950 0.248 0.000 2.091 328 F HA -0.238 4.289 4.527 0.001 0.000 0.299 328 F C 2.085 177.864 175.800 -0.035 0.000 1.103 328 F CA 1.950 59.996 58.000 0.077 0.000 1.228 328 F CB -0.518 38.388 39.000 -0.155 0.000 0.984 328 F HN 0.049 nan 8.300 nan 0.000 0.477 329 L N 0.154 121.205 121.223 -0.286 0.000 2.042 329 L HA -0.252 4.088 4.340 0.001 0.000 0.210 329 L C 2.651 179.377 176.870 -0.239 0.000 1.076 329 L CA 1.718 56.318 54.840 -0.400 0.000 0.749 329 L CB -0.749 41.217 42.059 -0.156 0.000 0.893 329 L HN 0.231 nan 8.230 nan 0.000 0.432 330 Q N -1.254 118.502 119.800 -0.074 0.000 2.135 330 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 330 Q C 1.959 177.947 176.000 -0.020 0.000 0.981 330 Q CA 1.810 57.599 55.803 -0.023 0.000 0.856 330 Q CB -0.512 28.252 28.738 0.043 0.000 0.902 330 Q HN 0.598 nan 8.270 nan 0.000 0.425 331 Y N 0.831 121.060 120.300 -0.118 0.000 2.114 331 Y HA -0.181 4.370 4.550 0.001 0.000 0.284 331 Y C 2.168 177.968 175.900 -0.167 0.000 1.143 331 Y CA 2.267 60.300 58.100 -0.111 0.000 1.135 331 Y CB -0.291 38.085 38.460 -0.140 0.000 0.980 331 Y HN 0.262 nan 8.280 nan 0.000 0.499 332 E N -0.219 119.808 120.200 -0.288 0.000 2.114 332 E HA -0.271 4.079 4.350 0.001 0.000 0.199 332 E C 1.972 178.430 176.600 -0.237 0.000 1.008 332 E CA 1.804 58.049 56.400 -0.258 0.000 0.810 332 E CB -0.006 29.493 29.700 -0.335 0.000 0.739 332 E HN 0.559 nan 8.360 nan 0.000 0.456 333 E N 0.514 120.611 120.200 -0.170 0.000 2.046 333 E HA -0.142 4.209 4.350 0.001 0.000 0.190 333 E C 1.825 178.349 176.600 -0.126 0.000 0.982 333 E CA 0.949 57.305 56.400 -0.073 0.000 0.800 333 E CB -0.253 29.414 29.700 -0.054 0.000 0.756 333 E HN 0.344 nan 8.360 nan 0.000 0.449 334 D N 0.565 120.854 120.400 -0.186 0.000 2.144 334 D HA -0.102 4.538 4.640 0.001 0.000 0.199 334 D C 1.989 178.123 176.300 -0.276 0.000 0.984 334 D CA 0.974 54.863 54.000 -0.185 0.000 0.834 334 D CB -0.305 40.411 40.800 -0.141 0.000 0.955 334 D HN -0.014 nan 8.370 nan 0.000 0.465 335 S N -0.841 114.554 115.700 -0.507 0.000 2.345 335 S HA -0.178 4.292 4.470 0.001 0.000 0.219 335 S C 1.926 176.299 174.600 -0.378 0.000 1.031 335 S CA 0.472 58.340 58.200 -0.554 0.000 0.984 335 S CB -0.490 62.141 63.200 -0.949 0.000 0.874 335 S HN 0.259 nan 8.310 nan 0.000 0.451 336 Y N 2.335 122.297 120.300 -0.565 0.000 2.139 336 Y HA -0.185 4.365 4.550 0.001 0.000 0.282 336 Y C 2.574 178.227 175.900 -0.411 0.000 1.179 336 Y CA 1.940 59.688 58.100 -0.586 0.000 1.161 336 Y CB -0.809 37.208 38.460 -0.739 0.000 0.970 336 Y HN 0.261 nan 8.280 nan 0.000 0.511 337 S N -1.313 114.209 115.700 -0.296 0.000 2.368 337 S HA -0.230 4.241 4.470 0.001 0.000 0.224 337 S C 1.765 176.211 174.600 -0.256 0.000 1.029 337 S CA 1.347 59.377 58.200 -0.283 0.000 0.988 337 S CB -0.610 62.502 63.200 -0.146 0.000 0.838 337 S HN 0.729 nan 8.310 nan 0.000 0.462 338 H N 1.804 120.712 119.070 -0.270 0.000 2.290 338 H HA 0.024 4.580 4.556 0.001 0.000 0.298 338 H C 1.888 177.073 175.328 -0.237 0.000 1.087 338 H CA 1.905 57.824 56.048 -0.216 0.000 1.291 338 H CB -0.440 29.214 29.762 -0.179 0.000 1.369 338 H HN 0.304 nan 8.280 nan 0.000 0.492 339 I N -0.288 120.122 120.570 -0.266 0.000 2.194 339 I HA -0.329 3.841 4.170 0.001 0.000 0.246 339 I C 2.202 178.083 176.117 -0.392 0.000 1.093 339 I CA 1.150 62.255 61.300 -0.325 0.000 1.355 339 I CB -0.414 37.405 38.000 -0.302 0.000 1.046 339 I HN 0.377 nan 8.210 nan 0.000 0.413 340 M N 0.677 119.996 119.600 -0.469 0.000 2.065 340 M HA -0.203 4.277 4.480 0.001 0.000 0.259 340 M C 2.684 178.784 176.300 -0.334 0.000 1.069 340 M CA 2.209 57.245 55.300 -0.441 0.000 1.110 340 M CB -1.420 30.852 32.600 -0.546 0.000 1.328 340 M HN 0.324 nan 8.290 nan 0.000 0.405 341 A N 0.340 122.958 122.820 -0.338 0.000 1.917 341 A HA -0.178 4.143 4.320 0.001 0.000 0.219 341 A C 2.338 179.738 177.584 -0.305 0.000 1.182 341 A CA 1.538 53.395 52.037 -0.300 0.000 0.633 341 A CB -1.021 17.796 19.000 -0.304 0.000 0.819 341 A HN 0.485 nan 8.150 nan 0.000 0.448 342 L N -0.797 120.206 121.223 -0.365 0.000 1.989 342 L HA -0.241 4.099 4.340 0.001 0.000 0.211 342 L C 2.565 179.321 176.870 -0.189 0.000 1.071 342 L CA 1.784 56.477 54.840 -0.244 0.000 0.749 342 L CB -0.599 41.294 42.059 -0.277 0.000 0.890 342 L HN 0.400 nan 8.230 nan 0.000 0.431 343 I N -0.755 119.659 120.570 -0.259 0.000 2.208 343 I HA -0.287 3.884 4.170 0.001 0.000 0.245 343 I C 2.685 178.715 176.117 -0.145 0.000 1.097 343 I CA 1.125 62.285 61.300 -0.233 0.000 1.363 343 I CB -0.378 37.519 38.000 -0.171 0.000 1.051 343 I HN 0.294 nan 8.210 nan 0.000 0.413 344 E N 0.519 120.619 120.200 -0.167 0.000 2.038 344 E HA -0.320 4.030 4.350 0.001 0.000 0.195 344 E C 2.130 178.625 176.600 -0.176 0.000 1.000 344 E CA 1.726 58.035 56.400 -0.151 0.000 0.803 344 E CB -0.281 29.319 29.700 -0.167 0.000 0.750 344 E HN 0.577 nan 8.360 nan 0.000 0.448 345 Q N -1.060 118.592 119.800 -0.248 0.000 2.167 345 Q HA -0.161 4.179 4.340 0.001 0.000 0.202 345 Q C 0.755 176.479 176.000 -0.460 0.000 0.970 345 Q CA 1.358 56.915 55.803 -0.409 0.000 0.855 345 Q CB 0.113 28.495 28.738 -0.593 0.000 0.911 345 Q HN 0.276 nan 8.270 nan 0.000 0.438 346 Y N -2.336 117.875 120.300 -0.149 0.000 2.610 346 Y HA 0.433 4.983 4.550 0.001 0.000 0.254 346 Y C 1.508 177.351 175.900 -0.096 0.000 1.110 346 Y CA -0.009 58.015 58.100 -0.126 0.000 1.238 346 Y CB 0.267 38.628 38.460 -0.166 0.000 1.322 346 Y HN 0.167 nan 8.280 nan 0.000 0.547 347 A N 1.179 124.028 122.820 0.049 0.000 1.940 347 A HA 0.084 4.405 4.320 0.001 0.000 0.219 347 A C 1.684 179.371 177.584 0.172 0.000 1.176 347 A CA 0.992 53.138 52.037 0.182 0.000 0.631 347 A CB -0.984 18.143 19.000 0.212 0.000 0.814 347 A HN 0.269 nan 8.150 nan 0.000 0.446 348 A N 0.502 123.370 122.820 0.080 0.000 2.531 348 A HA 0.402 4.722 4.320 0.001 0.000 0.236 348 A C -1.466 176.154 177.584 0.059 0.000 1.062 348 A CA -0.224 51.842 52.037 0.049 0.000 0.760 348 A CB -0.141 18.866 19.000 0.013 0.000 0.995 348 A HN 0.328 nan 8.150 nan 0.000 0.501 349 P HA 0.300 nan 4.420 nan 0.000 0.241 349 P C -0.720 176.582 177.300 0.004 0.000 1.783 349 P CA 0.035 63.145 63.100 0.016 0.000 1.052 349 P CB -0.197 31.507 31.700 0.006 0.000 1.594 350 L N 0.800 122.038 121.223 0.025 0.000 2.357 350 L HA 0.459 4.799 4.340 0.001 0.000 0.273 350 L C -2.064 174.792 176.870 -0.023 0.000 1.080 350 L CA -2.722 52.105 54.840 -0.022 0.000 0.803 350 L CB 0.294 42.328 42.059 -0.042 0.000 1.174 350 L HN -0.205 nan 8.230 nan 0.000 0.443 351 P HA 0.038 nan 4.420 nan 0.000 0.260 351 P C -2.128 175.139 177.300 -0.055 0.000 1.185 351 P CA -0.819 62.242 63.100 -0.065 0.000 0.763 351 P CB 0.120 31.764 31.700 -0.093 0.000 0.776 352 P HA -0.176 nan 4.420 nan 0.000 0.219 352 P C 1.207 178.525 177.300 0.030 0.000 1.146 352 P CA 1.395 64.533 63.100 0.064 0.000 0.808 352 P CB -0.214 31.507 31.700 0.034 0.000 0.779 353 A N -0.544 122.258 122.820 -0.030 0.000 2.070 353 A HA -0.147 4.173 4.320 0.001 0.000 0.220 353 A C 2.273 179.796 177.584 -0.102 0.000 1.159 353 A CA 1.308 53.318 52.037 -0.044 0.000 0.656 353 A CB -1.693 17.278 19.000 -0.047 0.000 0.800 353 A HN 0.052 nan 8.150 nan 0.000 0.453 354 V N -1.362 118.421 119.914 -0.218 0.000 2.332 354 V HA -0.270 3.850 4.120 0.001 0.000 0.248 354 V C 2.211 178.060 176.094 -0.408 0.000 1.055 354 V CA 2.320 64.376 62.300 -0.406 0.000 1.038 354 V CB -0.783 30.632 31.823 -0.681 0.000 0.651 354 V HN 0.632 nan 8.190 nan 0.000 0.450 355 F N -1.176 118.756 119.950 -0.031 0.000 2.274 355 F HA 0.160 4.688 4.527 0.001 0.000 0.288 355 F C 2.021 177.812 175.800 -0.014 0.000 1.069 355 F CA 0.463 58.452 58.000 -0.019 0.000 1.343 355 F CB -0.821 38.157 39.000 -0.037 0.000 1.089 355 F HN -0.021 nan 8.300 nan 0.000 0.517 356 L N 0.259 121.571 121.223 0.149 0.000 1.997 356 L HA -0.246 4.094 4.340 0.001 0.000 0.216 356 L C 2.787 179.706 176.870 0.081 0.000 1.074 356 L CA 1.707 56.591 54.840 0.073 0.000 0.763 356 L CB -1.673 40.406 42.059 0.034 0.000 0.890 356 L HN 0.327 nan 8.230 nan 0.000 0.434 357 G N 0.178 109.008 108.800 0.050 0.000 2.599 357 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 357 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 357 G C 1.622 176.571 174.900 0.081 0.000 1.193 357 G CA 1.190 46.315 45.100 0.042 0.000 0.778 357 G HN 0.250 nan 8.290 nan 0.000 0.589 358 L N 0.580 121.863 121.223 0.100 0.000 1.989 358 L HA -0.147 4.193 4.340 0.001 0.000 0.211 358 L C 3.470 180.481 176.870 0.235 0.000 1.071 358 L CA 1.407 56.348 54.840 0.168 0.000 0.749 358 L CB -0.421 41.781 42.059 0.240 0.000 0.890 358 L HN 0.344 nan 8.230 nan 0.000 0.431 359 A N -0.189 122.757 122.820 0.209 0.000 1.978 359 A HA -0.271 4.049 4.320 0.001 0.000 0.220 359 A C 2.366 180.117 177.584 0.277 0.000 1.170 359 A CA 1.982 54.151 52.037 0.220 0.000 0.636 359 A CB -0.646 18.414 19.000 0.100 0.000 0.810 359 A HN 0.494 nan 8.150 nan 0.000 0.448 360 R N -0.619 120.011 120.500 0.216 0.000 2.073 360 R HA -0.092 4.248 4.340 0.001 0.000 0.229 360 R C 1.949 178.375 176.300 0.210 0.000 1.120 360 R CA 1.775 58.003 56.100 0.213 0.000 0.967 360 R CB -0.251 30.134 30.300 0.142 0.000 0.862 360 R HN 0.294 nan 8.270 nan 0.000 0.436 361 K N 0.913 121.425 120.400 0.186 0.000 2.288 361 K HA -0.031 4.289 4.320 0.001 0.000 0.201 361 K C 1.657 178.402 176.600 0.241 0.000 1.048 361 K CA 1.182 57.571 56.287 0.170 0.000 0.956 361 K CB 0.025 32.596 32.500 0.119 0.000 0.746 361 K HN 0.519 nan 8.250 nan 0.000 0.461 362 I N -2.572 118.206 120.570 0.346 0.000 3.914 362 I HA 0.186 4.357 4.170 0.001 0.000 0.333 362 I C 0.148 176.595 176.117 0.550 0.000 1.449 362 I CA -0.381 61.206 61.300 0.477 0.000 1.135 362 I CB 0.326 38.737 38.000 0.684 0.000 1.073 362 I HN -0.093 nan 8.210 nan 0.000 0.401 363 Y N 3.066 123.505 120.300 0.232 0.000 2.756 363 Y HA 0.427 4.977 4.550 0.001 0.000 0.300 363 Y C 0.206 176.123 175.900 0.028 0.000 1.113 363 Y CA -1.020 57.135 58.100 0.092 0.000 1.291 363 Y CB -0.473 37.905 38.460 -0.137 0.000 1.175 363 Y HN 0.134 nan 8.280 nan 0.000 0.534 364 K N 0.000 120.409 120.400 0.016 0.000 2.780 364 K HA 0.000 4.320 4.320 0.001 0.000 0.191 364 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 364 K CB 0.000 32.381 32.500 -0.199 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543