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 2ggk_1_C DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQA GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIC DATA SEQUENCE EF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.287 176.300 -0.022 0.000 0.893 3 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 3 R CB 0.000 30.304 30.300 0.006 0.000 0.687 4 Q N 0.488 120.270 119.800 -0.031 0.000 2.266 4 Q HA 0.756 5.097 4.340 0.001 0.000 0.261 4 Q C -0.628 175.326 176.000 -0.076 0.000 0.985 4 Q CA -0.295 55.474 55.803 -0.056 0.000 0.873 4 Q CB 2.056 30.773 28.738 -0.034 0.000 1.306 4 Q HN 0.276 nan 8.270 nan 0.000 0.447 5 M N 0.029 119.556 119.600 -0.122 0.000 2.682 5 M HA 0.574 5.054 4.480 0.001 0.000 0.272 5 M C -1.589 174.632 176.300 -0.131 0.000 1.232 5 M CA -0.954 54.282 55.300 -0.107 0.000 0.849 5 M CB 1.419 33.955 32.600 -0.108 0.000 1.695 5 M HN 0.315 nan 8.290 nan 0.000 0.481 6 I N 3.130 123.652 120.570 -0.080 0.000 2.330 6 I HA 0.450 4.621 4.170 0.001 0.000 0.289 6 I C -1.011 175.079 176.117 -0.046 0.000 1.001 6 I CA -0.556 60.702 61.300 -0.071 0.000 1.193 6 I CB 1.074 39.052 38.000 -0.037 0.000 1.345 6 I HN 0.668 nan 8.210 nan 0.000 0.461 7 L N 6.511 127.692 121.223 -0.069 0.000 2.309 7 L HA 0.845 5.185 4.340 0.001 0.000 0.282 7 L C -0.145 176.734 176.870 0.015 0.000 1.036 7 L CA -0.085 54.746 54.840 -0.014 0.000 0.806 7 L CB 1.505 43.524 42.059 -0.067 0.000 1.220 7 L HN 0.736 nan 8.230 nan 0.000 0.429 8 A N 4.082 126.925 122.820 0.039 0.000 2.423 8 A HA 0.838 5.159 4.320 0.001 0.000 0.304 8 A C -1.553 176.039 177.584 0.013 0.000 1.104 8 A CA -0.591 51.454 52.037 0.014 0.000 0.757 8 A CB 1.831 20.816 19.000 -0.026 0.000 1.313 8 A HN 0.460 nan 8.150 nan 0.000 0.423 9 V N 0.897 120.828 119.914 0.028 0.000 2.409 9 V HA 0.588 4.708 4.120 0.001 0.000 0.291 9 V C 0.696 176.811 176.094 0.036 0.000 1.020 9 V CA -0.017 62.306 62.300 0.038 0.000 0.848 9 V CB 1.714 33.603 31.823 0.109 0.000 0.990 9 V HN 1.202 nan 8.190 nan 0.000 0.430 10 G N 3.962 112.776 108.800 0.023 0.000 2.857 10 G HA2 0.318 4.279 3.960 0.001 0.000 0.326 10 G HA3 0.318 4.279 3.960 0.001 0.000 0.326 10 G C -0.108 174.926 174.900 0.224 0.000 0.950 10 G CA -0.262 44.953 45.100 0.192 0.000 1.400 10 G HN 0.685 nan 8.290 nan 0.000 0.473 11 Q N 1.686 121.561 119.800 0.126 0.000 2.337 11 Q HA 0.154 4.495 4.340 0.001 0.000 0.270 11 Q C -0.223 175.808 176.000 0.053 0.000 1.002 11 Q CA 0.282 56.130 55.803 0.075 0.000 0.888 11 Q CB 0.726 29.500 28.738 0.059 0.000 1.222 11 Q HN 0.544 nan 8.270 nan 0.000 0.400 12 Q N 1.628 121.435 119.800 0.011 0.000 2.274 12 Q HA 0.498 4.838 4.340 0.001 0.000 0.260 12 Q C -0.108 175.878 176.000 -0.023 0.000 0.974 12 Q CA -0.574 55.221 55.803 -0.013 0.000 0.876 12 Q CB 1.932 30.652 28.738 -0.031 0.000 1.297 12 Q HN 0.863 nan 8.270 nan 0.000 0.446 13 G N 2.057 110.848 108.800 -0.015 0.000 2.588 13 G HA2 0.296 4.256 3.960 0.001 0.000 0.278 13 G HA3 0.296 4.256 3.960 0.001 0.000 0.278 13 G C -2.424 172.467 174.900 -0.014 0.000 1.307 13 G CA -1.014 44.078 45.100 -0.014 0.000 1.016 13 G HN 0.345 nan 8.290 nan 0.000 0.503 14 P HA 0.087 nan 4.420 nan 0.000 0.266 14 P C -0.444 176.869 177.300 0.022 0.000 1.193 14 P CA 0.452 63.553 63.100 0.001 0.000 0.770 14 P CB 0.521 32.224 31.700 0.006 0.000 0.836 15 I N 1.468 122.065 120.570 0.045 0.000 2.355 15 I HA 0.370 4.540 4.170 0.001 0.000 0.288 15 I C 0.531 176.715 176.117 0.112 0.000 0.999 15 I CA -0.951 60.392 61.300 0.073 0.000 1.163 15 I CB 1.397 39.451 38.000 0.090 0.000 1.316 15 I HN 0.314 nan 8.210 nan 0.000 0.454 16 A N 5.967 128.851 122.820 0.107 0.000 2.498 16 A HA 0.140 4.460 4.320 0.001 0.000 0.239 16 A C 1.606 179.309 177.584 0.199 0.000 1.068 16 A CA -0.066 52.053 52.037 0.137 0.000 0.766 16 A CB 0.168 19.229 19.000 0.101 0.000 1.003 16 A HN 0.956 nan 8.150 nan 0.000 0.497 17 R N 1.366 122.025 120.500 0.266 0.000 2.178 17 R HA -0.263 4.078 4.340 0.001 0.000 0.257 17 R C 1.171 177.623 176.300 0.254 0.000 1.163 17 R CA 2.243 58.544 56.100 0.336 0.000 0.981 17 R CB -0.175 30.268 30.300 0.239 0.000 0.878 17 R HN 0.831 nan 8.270 nan 0.000 0.454 18 A N -0.235 122.677 122.820 0.154 0.000 2.606 18 A HA 0.144 4.464 4.320 0.001 0.000 0.290 18 A C -0.314 177.312 177.584 0.070 0.000 1.174 18 A CA -0.512 51.581 52.037 0.094 0.000 0.958 18 A CB 0.236 19.266 19.000 0.051 0.000 1.194 18 A HN 0.383 nan 8.150 nan 0.000 0.526 19 E N 1.872 122.126 120.200 0.090 0.000 2.324 19 E HA 0.267 4.618 4.350 0.001 0.000 0.271 19 E C 0.495 177.124 176.600 0.049 0.000 1.028 19 E CA 0.069 56.505 56.400 0.061 0.000 0.890 19 E CB 0.571 30.311 29.700 0.067 0.000 1.004 19 E HN 0.459 nan 8.360 nan 0.000 0.431 20 T N 1.979 116.545 114.554 0.021 0.000 2.899 20 T HA 0.174 4.524 4.350 0.001 0.000 0.295 20 T C 1.058 175.759 174.700 0.003 0.000 1.033 20 T CA -0.488 61.615 62.100 0.004 0.000 1.084 20 T CB 1.263 70.125 68.868 -0.010 0.000 0.979 20 T HN 0.595 nan 8.240 nan 0.000 0.532 21 R N 0.518 121.015 120.500 -0.005 0.000 2.117 21 R HA -0.136 4.204 4.340 0.001 0.000 0.243 21 R C 2.503 178.790 176.300 -0.021 0.000 1.143 21 R CA 1.949 58.044 56.100 -0.007 0.000 0.968 21 R CB -0.307 29.986 30.300 -0.011 0.000 0.863 21 R HN 0.942 nan 8.270 nan 0.000 0.444 22 E N 0.732 120.918 120.200 -0.023 0.000 2.110 22 E HA -0.266 4.084 4.350 0.001 0.000 0.193 22 E C 1.833 178.415 176.600 -0.031 0.000 0.988 22 E CA 1.301 57.685 56.400 -0.028 0.000 0.804 22 E CB 0.115 29.800 29.700 -0.024 0.000 0.745 22 E HN 0.382 nan 8.360 nan 0.000 0.458 23 Q N -0.206 119.580 119.800 -0.023 0.000 2.084 23 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 23 Q C 2.254 178.232 176.000 -0.036 0.000 0.978 23 Q CA 1.710 57.500 55.803 -0.023 0.000 0.844 23 Q CB 0.202 28.935 28.738 -0.008 0.000 0.898 23 Q HN 0.218 nan 8.270 nan 0.000 0.426 24 V N -0.336 119.556 119.914 -0.037 0.000 2.548 24 V HA -0.171 3.950 4.120 0.001 0.000 0.249 24 V C 2.068 178.094 176.094 -0.114 0.000 1.055 24 V CA 1.069 63.331 62.300 -0.063 0.000 1.065 24 V CB -0.238 31.561 31.823 -0.039 0.000 0.681 24 V HN 0.181 nan 8.190 nan 0.000 0.462 25 V N 1.162 121.015 119.914 -0.100 0.000 2.358 25 V HA -0.143 3.978 4.120 0.001 0.000 0.246 25 V C 2.650 178.664 176.094 -0.133 0.000 1.047 25 V CA 2.104 64.325 62.300 -0.132 0.000 1.035 25 V CB -1.342 30.429 31.823 -0.085 0.000 0.658 25 V HN 0.591 nan 8.190 nan 0.000 0.452 26 G N 0.028 108.774 108.800 -0.091 0.000 2.459 26 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 26 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 26 G C 1.722 176.569 174.900 -0.089 0.000 1.183 26 G CA 0.909 45.963 45.100 -0.076 0.000 0.776 26 G HN 0.431 nan 8.290 nan 0.000 0.552 27 R N -0.135 120.309 120.500 -0.094 0.000 2.096 27 R HA -0.022 4.319 4.340 0.001 0.000 0.240 27 R C 2.691 178.896 176.300 -0.158 0.000 1.139 27 R CA 1.330 57.370 56.100 -0.101 0.000 0.952 27 R CB -0.606 29.640 30.300 -0.089 0.000 0.854 27 R HN 0.334 nan 8.270 nan 0.000 0.436 28 L N 0.599 121.664 121.223 -0.264 0.000 2.012 28 L HA -0.224 4.117 4.340 0.001 0.000 0.210 28 L C 2.480 179.181 176.870 -0.283 0.000 1.073 28 L CA 1.273 55.837 54.840 -0.460 0.000 0.748 28 L CB -0.559 41.070 42.059 -0.717 0.000 0.891 28 L HN 0.213 nan 8.230 nan 0.000 0.431 29 L N -0.247 120.853 121.223 -0.206 0.000 2.021 29 L HA -0.310 4.031 4.340 0.001 0.000 0.215 29 L C 2.336 179.164 176.870 -0.071 0.000 1.074 29 L CA 1.446 56.212 54.840 -0.124 0.000 0.760 29 L CB -0.739 41.263 42.059 -0.095 0.000 0.889 29 L HN 0.351 nan 8.230 nan 0.000 0.433 30 D N -0.494 119.868 120.400 -0.062 0.000 2.149 30 D HA -0.204 4.437 4.640 0.001 0.000 0.198 30 D C 2.278 178.572 176.300 -0.009 0.000 0.990 30 D CA 1.304 55.285 54.000 -0.031 0.000 0.839 30 D CB -0.151 40.633 40.800 -0.027 0.000 0.948 30 D HN 0.370 nan 8.370 nan 0.000 0.460 31 M N -0.073 119.526 119.600 -0.001 0.000 2.296 31 M HA -0.057 4.423 4.480 0.001 0.000 0.265 31 M C 2.118 178.465 176.300 0.078 0.000 1.064 31 M CA 0.639 55.978 55.300 0.066 0.000 1.109 31 M CB -0.028 32.661 32.600 0.148 0.000 1.396 31 M HN 0.039 nan 8.290 nan 0.000 0.430 32 L N -0.598 120.659 121.223 0.057 0.000 1.976 32 L HA -0.193 4.148 4.340 0.001 0.000 0.209 32 L C 2.425 179.297 176.870 0.003 0.000 1.071 32 L CA 1.499 56.350 54.840 0.019 0.000 0.746 32 L CB -1.378 40.675 42.059 -0.010 0.000 0.890 32 L HN 0.286 nan 8.230 nan 0.000 0.432 33 T N 0.038 114.591 114.554 -0.002 0.000 2.464 33 T HA -0.348 4.002 4.350 0.001 0.000 0.245 33 T C 1.692 176.393 174.700 0.003 0.000 1.298 33 T CA 2.339 64.438 62.100 -0.002 0.000 1.152 33 T CB -0.636 68.229 68.868 -0.005 0.000 0.854 33 T HN 0.256 nan 8.240 nan 0.000 0.428 34 N N 1.250 119.956 118.700 0.009 0.000 2.334 34 N HA -0.043 4.697 4.740 0.001 0.000 0.187 34 N C 1.706 177.222 175.510 0.010 0.000 1.016 34 N CA 1.282 54.339 53.050 0.012 0.000 0.879 34 N CB -0.430 38.068 38.487 0.019 0.000 0.965 34 N HN 0.535 nan 8.380 nan 0.000 0.438 35 A N -0.199 122.625 122.820 0.006 0.000 1.975 35 A HA 0.276 4.596 4.320 0.001 0.000 0.215 35 A C 2.259 179.840 177.584 -0.006 0.000 1.170 35 A CA 1.162 53.197 52.037 -0.004 0.000 0.656 35 A CB -0.570 18.418 19.000 -0.020 0.000 0.821 35 A HN 0.286 nan 8.150 nan 0.000 0.449 36 A N 0.372 123.189 122.820 -0.004 0.000 2.015 36 A HA -0.058 4.263 4.320 0.001 0.000 0.219 36 A C 2.437 180.021 177.584 0.001 0.000 1.163 36 A CA 2.056 54.092 52.037 -0.002 0.000 0.646 36 A CB -0.739 18.260 19.000 -0.002 0.000 0.806 36 A HN 0.917 nan 8.150 nan 0.000 0.448 37 S N -0.247 115.455 115.700 0.003 0.000 2.428 37 S HA -0.068 4.403 4.470 0.001 0.000 0.230 37 S C 1.655 176.258 174.600 0.006 0.000 1.014 37 S CA 0.856 59.059 58.200 0.005 0.000 0.957 37 S CB -0.284 62.920 63.200 0.006 0.000 0.784 37 S HN 0.623 nan 8.310 nan 0.000 0.499 38 R N 0.756 121.259 120.500 0.005 0.000 2.393 38 R HA 0.317 4.657 4.340 0.001 0.000 0.244 38 R C 0.906 177.207 176.300 0.002 0.000 0.920 38 R CA 0.305 56.408 56.100 0.006 0.000 1.076 38 R CB 0.051 30.357 30.300 0.009 0.000 1.119 38 R HN 0.492 nan 8.270 nan 0.000 0.524 39 G N 1.721 110.521 108.800 0.000 0.000 2.385 39 G HA2 -0.223 3.737 3.960 0.001 0.000 0.294 39 G HA3 -0.223 3.737 3.960 0.001 0.000 0.294 39 G C -0.224 174.673 174.900 -0.005 0.000 1.070 39 G CA -0.198 44.901 45.100 -0.002 0.000 1.172 39 G HN 0.120 nan 8.290 nan 0.000 0.516 40 V N 0.239 120.149 119.914 -0.006 0.000 2.532 40 V HA 0.389 4.510 4.120 0.001 0.000 0.295 40 V C 1.183 177.278 176.094 0.001 0.000 1.041 40 V CA -0.065 62.231 62.300 -0.007 0.000 0.926 40 V CB 1.854 33.667 31.823 -0.016 0.000 0.992 40 V HN 0.517 nan 8.190 nan 0.000 0.457 41 N N 2.233 120.945 118.700 0.019 0.000 2.415 41 N HA 0.245 4.986 4.740 0.001 0.000 0.174 41 N C -0.573 175.005 175.510 0.112 0.000 1.048 41 N CA 0.328 53.407 53.050 0.048 0.000 0.895 41 N CB 0.558 39.069 38.487 0.041 0.000 1.036 41 N HN 0.568 nan 8.380 nan 0.000 0.449 42 F N 0.802 120.714 119.950 -0.063 0.000 2.604 42 F HA 0.491 5.019 4.527 0.001 0.000 0.316 42 F C -1.804 173.932 175.800 -0.106 0.000 1.136 42 F CA -1.044 56.913 58.000 -0.071 0.000 0.989 42 F CB 1.346 40.301 39.000 -0.075 0.000 1.258 42 F HN -0.284 nan 8.300 nan 0.000 0.451 43 I N 6.593 126.856 120.570 -0.511 0.000 2.509 43 I HA 0.660 4.831 4.170 0.001 0.000 0.293 43 I C -1.509 174.215 176.117 -0.654 0.000 1.020 43 I CA -0.887 60.138 61.300 -0.459 0.000 1.088 43 I CB 1.702 39.389 38.000 -0.522 0.000 1.267 43 I HN 0.373 nan 8.210 nan 0.000 0.430 44 V N 7.745 127.460 119.914 -0.331 0.000 2.370 44 V HA 0.391 4.511 4.120 0.001 0.000 0.279 44 V C -0.359 175.592 176.094 -0.238 0.000 1.029 44 V CA -0.306 61.888 62.300 -0.177 0.000 0.870 44 V CB 0.899 32.761 31.823 0.066 0.000 0.984 44 V HN 0.446 nan 8.190 nan 0.000 0.451 45 F N 5.447 125.429 119.950 0.052 0.000 2.457 45 F HA 0.666 5.193 4.527 0.001 0.000 0.330 45 F C -1.951 173.864 175.800 0.026 0.000 1.069 45 F CA -2.748 55.263 58.000 0.018 0.000 1.009 45 F CB 0.649 39.646 39.000 -0.005 0.000 1.276 45 F HN 0.288 nan 8.300 nan 0.000 0.492 46 P HA 0.060 nan 4.420 nan 0.000 0.274 46 P C -0.743 176.623 177.300 0.110 0.000 1.256 46 P CA -0.568 62.582 63.100 0.083 0.000 0.795 46 P CB 0.393 32.092 31.700 -0.002 0.000 1.038 47 E N 1.600 121.854 120.200 0.089 0.000 2.413 47 E HA 0.012 4.363 4.350 0.001 0.000 0.263 47 E C -0.159 176.523 176.600 0.137 0.000 1.015 47 E CA -0.266 56.207 56.400 0.122 0.000 0.916 47 E CB -0.238 29.558 29.700 0.160 0.000 0.947 47 E HN 0.338 nan 8.360 nan 0.000 0.440 48 L N 2.488 123.794 121.223 0.138 0.000 3.895 48 L HA -0.292 4.048 4.340 0.001 0.000 0.511 48 L C 0.696 177.670 176.870 0.174 0.000 1.222 48 L CA 0.409 55.352 54.840 0.172 0.000 0.739 48 L CB -1.486 40.676 42.059 0.173 0.000 1.425 48 L HN 0.624 nan 8.230 nan 0.000 0.817 49 A N 0.485 123.400 122.820 0.158 0.000 2.251 49 A HA 0.382 4.703 4.320 0.001 0.000 0.209 49 A C 1.639 179.261 177.584 0.064 0.000 1.187 49 A CA 0.320 52.412 52.037 0.092 0.000 0.823 49 A CB 0.066 19.108 19.000 0.070 0.000 0.846 49 A HN 0.634 nan 8.150 nan 0.000 0.486 50 L N -0.482 120.813 121.223 0.120 0.000 2.638 50 L HA 0.168 4.508 4.340 0.001 0.000 0.232 50 L C 1.010 177.959 176.870 0.132 0.000 1.099 50 L CA 0.731 55.628 54.840 0.094 0.000 0.883 50 L CB 0.391 42.510 42.059 0.101 0.000 1.136 50 L HN 0.476 nan 8.230 nan 0.000 0.492 51 T N -5.341 109.329 114.554 0.194 0.000 2.865 51 T HA 0.289 4.640 4.350 0.001 0.000 0.294 51 T C -0.023 174.831 174.700 0.257 0.000 1.119 51 T CA -0.472 61.791 62.100 0.272 0.000 1.007 51 T CB 1.999 71.126 68.868 0.431 0.000 1.225 51 T HN -0.195 nan 8.240 nan 0.000 0.515 52 T N 0.323 115.054 114.554 0.295 0.000 2.724 52 T HA 0.221 4.572 4.350 0.001 0.000 0.324 52 T C -0.499 174.308 174.700 0.178 0.000 1.071 52 T CA -0.206 62.035 62.100 0.235 0.000 1.061 52 T CB -0.401 68.661 68.868 0.322 0.000 0.990 52 T HN 0.479 nan 8.240 nan 0.000 0.543 53 F N 5.428 125.300 119.950 -0.130 0.000 2.619 53 F HA 0.262 4.790 4.527 0.002 0.000 0.350 53 F C 0.824 176.335 175.800 -0.482 0.000 1.259 53 F CA -1.633 56.189 58.000 -0.297 0.000 1.204 53 F CB -0.838 37.972 39.000 -0.317 0.000 1.556 53 F HN 0.632 nan 8.300 nan 0.000 0.650 54 F N 2.879 122.464 119.950 -0.609 0.000 2.216 54 F HA 0.071 4.598 4.527 0.001 0.000 0.300 54 F C -1.142 174.418 175.800 -0.400 0.000 1.085 54 F CA -0.017 57.669 58.000 -0.524 0.000 1.326 54 F CB -2.498 35.968 39.000 -0.889 0.000 1.027 54 F HN 0.179 nan 8.300 nan 0.000 0.497 55 P HA -0.152 nan 4.420 nan 0.000 0.234 55 P C 0.804 177.972 177.300 -0.220 0.000 1.162 55 P CA 1.230 64.028 63.100 -0.505 0.000 0.759 55 P CB -0.392 30.794 31.700 -0.856 0.000 0.813 56 R N -2.432 117.854 120.500 -0.358 0.000 2.236 56 R HA 0.002 4.342 4.340 0.001 0.000 0.208 56 R C 0.425 176.637 176.300 -0.146 0.000 1.036 56 R CA 0.368 56.304 56.100 -0.273 0.000 1.001 56 R CB -0.184 29.774 30.300 -0.570 0.000 0.896 56 R HN 0.091 nan 8.270 nan 0.000 0.464 57 W N 1.364 122.772 121.300 0.181 0.000 2.570 57 W HA 0.242 4.902 4.660 0.001 0.000 0.337 57 W C -0.518 176.144 176.519 0.238 0.000 1.067 57 W CA -1.538 55.870 57.345 0.105 0.000 1.229 57 W CB 0.787 30.105 29.460 -0.236 0.000 1.355 57 W HN 0.046 nan 8.180 nan 0.000 0.555 58 H N 1.457 120.762 119.070 0.393 0.000 2.705 58 H HA 0.337 4.894 4.556 0.001 0.000 0.291 58 H C -1.126 174.318 175.328 0.194 0.000 1.085 58 H CA -0.118 56.166 56.048 0.394 0.000 1.357 58 H CB 0.139 30.138 29.762 0.394 0.000 1.419 58 H HN 0.083 nan 8.280 nan 0.000 0.462 59 F N 2.855 122.807 119.950 0.004 0.000 2.385 59 F HA 0.182 4.710 4.527 0.001 0.000 0.336 59 F C 1.562 177.271 175.800 -0.150 0.000 1.100 59 F CA 0.171 58.166 58.000 -0.009 0.000 1.116 59 F CB 1.991 41.010 39.000 0.031 0.000 1.166 59 F HN 0.743 nan 8.300 nan 0.000 0.511 60 T N -3.237 111.398 114.554 0.135 0.000 2.955 60 T HA 0.115 4.465 4.350 0.001 0.000 0.251 60 T C -0.108 174.655 174.700 0.104 0.000 1.002 60 T CA -0.081 62.073 62.100 0.091 0.000 0.970 60 T CB 0.003 68.923 68.868 0.087 0.000 1.091 60 T HN 0.352 nan 8.240 nan 0.000 0.495 61 D N 1.458 121.949 120.400 0.152 0.000 2.427 61 D HA 0.288 4.928 4.640 0.001 0.000 0.226 61 D C 0.963 177.320 176.300 0.096 0.000 1.076 61 D CA -0.468 53.597 54.000 0.108 0.000 0.849 61 D CB 1.670 42.529 40.800 0.099 0.000 1.052 61 D HN 0.292 nan 8.370 nan 0.000 0.515 62 E N 3.022 123.241 120.200 0.032 0.000 2.070 62 E HA -0.267 4.084 4.350 0.001 0.000 0.197 62 E C 1.669 178.232 176.600 -0.061 0.000 1.004 62 E CA 1.437 57.821 56.400 -0.027 0.000 0.805 62 E CB 0.135 29.811 29.700 -0.040 0.000 0.744 62 E HN 0.580 nan 8.360 nan 0.000 0.451 63 A N 1.134 123.930 122.820 -0.040 0.000 1.940 63 A HA -0.239 4.082 4.320 0.001 0.000 0.219 63 A C 2.031 179.571 177.584 -0.072 0.000 1.176 63 A CA 1.640 53.641 52.037 -0.059 0.000 0.631 63 A CB -0.509 18.465 19.000 -0.043 0.000 0.814 63 A HN 0.264 nan 8.150 nan 0.000 0.446 64 E N -0.609 119.583 120.200 -0.013 0.000 2.051 64 E HA -0.192 4.158 4.350 0.001 0.000 0.192 64 E C 2.030 178.595 176.600 -0.060 0.000 0.991 64 E CA 1.337 57.760 56.400 0.038 0.000 0.799 64 E CB -0.526 29.327 29.700 0.255 0.000 0.748 64 E HN 0.517 nan 8.360 nan 0.000 0.449 65 L N 2.106 123.191 121.223 -0.230 0.000 2.012 65 L HA -0.202 4.139 4.340 0.001 0.000 0.210 65 L C 1.582 178.316 176.870 -0.225 0.000 1.073 65 L CA 1.991 56.479 54.840 -0.588 0.000 0.748 65 L CB -0.576 41.113 42.059 -0.617 0.000 0.891 65 L HN -0.053 nan 8.230 nan 0.000 0.431 66 D N -0.877 119.422 120.400 -0.169 0.000 2.218 66 D HA -0.149 4.492 4.640 0.001 0.000 0.204 66 D C 2.401 178.666 176.300 -0.058 0.000 0.976 66 D CA 1.313 55.253 54.000 -0.100 0.000 0.853 66 D CB -0.206 40.501 40.800 -0.156 0.000 0.939 66 D HN 0.601 nan 8.370 nan 0.000 0.481 67 S N -0.365 115.198 115.700 -0.228 0.000 2.469 67 S HA -0.142 4.329 4.470 0.001 0.000 0.238 67 S C 1.586 175.893 174.600 -0.487 0.000 0.998 67 S CA 0.465 58.442 58.200 -0.371 0.000 0.957 67 S CB -0.716 62.181 63.200 -0.505 0.000 0.764 67 S HN 0.212 nan 8.310 nan 0.000 0.514 68 F N 0.396 120.162 119.950 -0.307 0.000 2.765 68 F HA 0.419 4.947 4.527 0.001 0.000 0.302 68 F C 0.291 175.813 175.800 -0.464 0.000 1.111 68 F CA -0.698 56.987 58.000 -0.525 0.000 1.359 68 F CB -0.099 38.131 39.000 -1.283 0.000 1.097 68 F HN 0.125 nan 8.300 nan 0.000 0.577 69 Y N -0.044 120.200 120.300 -0.094 0.000 2.534 69 Y HA 0.461 5.012 4.550 0.001 0.000 0.329 69 Y C 0.361 176.301 175.900 0.065 0.000 1.154 69 Y CA -1.615 56.516 58.100 0.053 0.000 1.192 69 Y CB 0.698 39.181 38.460 0.039 0.000 1.275 69 Y HN -0.240 nan 8.280 nan 0.000 0.491 70 E N 0.140 120.537 120.200 0.329 0.000 2.216 70 E HA 0.232 4.582 4.350 0.001 0.000 0.279 70 E C 0.302 177.011 176.600 0.183 0.000 0.997 70 E CA -0.178 56.338 56.400 0.193 0.000 0.817 70 E CB 1.380 31.160 29.700 0.134 0.000 1.096 70 E HN 0.750 nan 8.360 nan 0.000 0.393 71 T N -1.208 113.397 114.554 0.085 0.000 3.040 71 T HA 0.137 4.488 4.350 0.001 0.000 0.250 71 T C 0.390 175.112 174.700 0.037 0.000 1.058 71 T CA -0.123 62.013 62.100 0.060 0.000 0.988 71 T CB 0.219 69.098 68.868 0.019 0.000 0.993 71 T HN 0.522 nan 8.240 nan 0.000 0.519 72 E N 0.186 120.392 120.200 0.010 0.000 2.430 72 E HA 0.614 4.965 4.350 0.001 0.000 0.279 72 E C -1.710 174.832 176.600 -0.096 0.000 1.003 72 E CA -1.315 55.068 56.400 -0.028 0.000 0.801 72 E CB 1.577 31.247 29.700 -0.051 0.000 1.313 72 E HN 0.073 nan 8.360 nan 0.000 0.459 73 M N 2.234 121.753 119.600 -0.136 0.000 2.182 73 M HA 0.389 4.869 4.480 0.001 0.000 0.266 73 M C -2.949 173.166 176.300 -0.310 0.000 0.989 73 M CA -1.784 53.371 55.300 -0.241 0.000 1.003 73 M CB 1.772 34.192 32.600 -0.299 0.000 1.812 73 M HN 0.456 nan 8.290 nan 0.000 0.472 74 P HA 0.580 nan 4.420 nan 0.000 0.284 74 P C -0.034 177.140 177.300 -0.210 0.000 1.258 74 P CA -0.274 62.626 63.100 -0.334 0.000 0.824 74 P CB 1.263 32.668 31.700 -0.491 0.000 1.038 75 G N 1.712 110.435 108.800 -0.128 0.000 2.588 75 G HA2 0.278 4.239 3.960 0.001 0.000 0.278 75 G HA3 0.278 4.239 3.960 0.001 0.000 0.278 75 G C -1.687 173.169 174.900 -0.074 0.000 1.307 75 G CA -1.137 43.910 45.100 -0.089 0.000 1.016 75 G HN 0.263 nan 8.290 nan 0.000 0.503 76 P HA -0.089 nan 4.420 nan 0.000 0.216 76 P C 2.005 179.287 177.300 -0.029 0.000 1.150 76 P CA 0.571 63.646 63.100 -0.042 0.000 0.837 76 P CB 0.076 31.753 31.700 -0.037 0.000 0.786 77 V N -0.629 119.268 119.914 -0.029 0.000 2.307 77 V HA -0.160 3.960 4.120 0.001 0.000 0.245 77 V C 2.337 178.426 176.094 -0.008 0.000 1.045 77 V CA 1.746 64.033 62.300 -0.021 0.000 1.024 77 V CB -1.118 30.690 31.823 -0.026 0.000 0.651 77 V HN -0.038 nan 8.190 nan 0.000 0.449 78 V N 0.096 120.012 119.914 0.003 0.000 3.129 78 V HA -0.088 4.032 4.120 0.001 0.000 0.259 78 V C 2.446 178.620 176.094 0.133 0.000 1.116 78 V CA 1.445 63.777 62.300 0.054 0.000 1.127 78 V CB -0.829 31.038 31.823 0.073 0.000 0.742 78 V HN 0.509 nan 8.190 nan 0.000 0.474 79 R N 1.258 121.796 120.500 0.063 0.000 2.103 79 R HA -0.174 4.167 4.340 0.001 0.000 0.242 79 R C -0.255 176.134 176.300 0.147 0.000 1.142 79 R CA 2.029 58.177 56.100 0.080 0.000 0.960 79 R CB -1.364 28.925 30.300 -0.018 0.000 0.858 79 R HN 0.378 nan 8.270 nan 0.000 0.439 80 P HA -0.192 nan 4.420 nan 0.000 0.217 80 P C 1.119 178.450 177.300 0.052 0.000 1.148 80 P CA 0.990 64.121 63.100 0.051 0.000 0.834 80 P CB -0.070 31.635 31.700 0.009 0.000 0.783 81 L N -1.964 119.291 121.223 0.055 0.000 2.046 81 L HA -0.135 4.206 4.340 0.001 0.000 0.208 81 L C 2.104 178.964 176.870 -0.016 0.000 1.077 81 L CA 1.919 56.718 54.840 -0.069 0.000 0.747 81 L CB -1.232 40.730 42.059 -0.162 0.000 0.896 81 L HN -0.140 nan 8.230 nan 0.000 0.432 82 F N 0.101 120.098 119.950 0.078 0.000 2.098 82 F HA -0.125 4.403 4.527 0.001 0.000 0.294 82 F C 2.463 178.316 175.800 0.088 0.000 1.107 82 F CA 1.505 59.602 58.000 0.162 0.000 1.234 82 F CB -0.712 38.363 39.000 0.124 0.000 1.002 82 F HN 0.106 nan 8.300 nan 0.000 0.472 83 E N -0.362 119.986 120.200 0.246 0.000 2.114 83 E HA -0.238 4.112 4.350 0.001 0.000 0.199 83 E C 2.065 178.720 176.600 0.090 0.000 1.008 83 E CA 2.147 58.626 56.400 0.131 0.000 0.810 83 E CB -0.382 29.368 29.700 0.082 0.000 0.739 83 E HN 0.330 nan 8.360 nan 0.000 0.456 84 T N 0.325 114.919 114.554 0.066 0.000 2.857 84 T HA -0.051 4.300 4.350 0.001 0.000 0.266 84 T C 1.889 176.609 174.700 0.033 0.000 1.048 84 T CA 0.874 62.991 62.100 0.029 0.000 1.139 84 T CB -0.152 68.712 68.868 -0.006 0.000 0.874 84 T HN 0.268 nan 8.240 nan 0.000 0.455 85 A N 1.897 124.750 122.820 0.055 0.000 1.851 85 A HA 0.057 4.377 4.320 0.001 0.000 0.216 85 A C 2.653 180.279 177.584 0.071 0.000 1.195 85 A CA 1.960 54.043 52.037 0.077 0.000 0.622 85 A CB -1.278 17.822 19.000 0.167 0.000 0.831 85 A HN 0.502 nan 8.150 nan 0.000 0.444 86 A N -0.887 121.987 122.820 0.091 0.000 2.076 86 A HA -0.170 4.151 4.320 0.001 0.000 0.220 86 A C 2.012 179.626 177.584 0.050 0.000 1.160 86 A CA 1.812 53.892 52.037 0.073 0.000 0.653 86 A CB -0.446 18.606 19.000 0.087 0.000 0.801 86 A HN 0.724 nan 8.150 nan 0.000 0.455 87 E N -0.191 120.036 120.200 0.045 0.000 2.060 87 E HA -0.034 4.317 4.350 0.001 0.000 0.189 87 E C 1.667 178.280 176.600 0.023 0.000 0.974 87 E CA 0.765 57.183 56.400 0.030 0.000 0.808 87 E CB -0.093 29.623 29.700 0.026 0.000 0.768 87 E HN 0.626 nan 8.360 nan 0.000 0.453 88 L N -0.468 120.768 121.223 0.021 0.000 2.477 88 L HA 0.251 4.592 4.340 0.001 0.000 0.220 88 L C 1.131 178.011 176.870 0.016 0.000 1.106 88 L CA 0.416 55.264 54.840 0.014 0.000 0.851 88 L CB -0.004 42.059 42.059 0.007 0.000 0.994 88 L HN 0.304 nan 8.230 nan 0.000 0.462 89 G N 2.177 110.991 108.800 0.024 0.000 2.353 89 G HA2 -0.251 3.709 3.960 0.001 0.000 0.294 89 G HA3 -0.251 3.709 3.960 0.001 0.000 0.294 89 G C -0.255 174.658 174.900 0.022 0.000 1.077 89 G CA -0.050 45.066 45.100 0.026 0.000 1.098 89 G HN 0.292 nan 8.290 nan 0.000 0.511 90 I N 0.136 120.717 120.570 0.019 0.000 2.545 90 I HA 0.619 4.790 4.170 0.001 0.000 0.292 90 I C 0.931 177.042 176.117 -0.010 0.000 1.040 90 I CA -0.721 60.579 61.300 -0.001 0.000 1.068 90 I CB 2.177 40.159 38.000 -0.030 0.000 1.251 90 I HN 0.275 nan 8.210 nan 0.000 0.424 91 G N 4.365 113.125 108.800 -0.066 0.000 2.462 91 G HA2 0.735 4.695 3.960 0.001 0.000 0.319 91 G HA3 0.735 4.695 3.960 0.001 0.000 0.319 91 G C -1.166 173.247 174.900 -0.811 0.000 1.171 91 G CA -0.290 44.684 45.100 -0.211 0.000 0.920 91 G HN 0.594 nan 8.290 nan 0.000 0.499 92 F N -1.023 118.289 119.950 -1.064 0.000 2.686 92 F HA 0.618 5.146 4.527 0.001 0.000 0.311 92 F C -1.189 174.243 175.800 -0.612 0.000 1.128 92 F CA -1.684 55.559 58.000 -1.261 0.000 0.946 92 F CB 1.897 40.475 39.000 -0.703 0.000 1.336 92 F HN 0.411 nan 8.300 nan 0.000 0.457 93 N N 2.325 120.928 118.700 -0.162 0.000 2.444 93 N HA 0.460 5.201 4.740 0.001 0.000 0.262 93 N C -2.140 173.563 175.510 0.321 0.000 0.974 93 N CA -0.350 52.789 53.050 0.148 0.000 0.933 93 N CB 1.619 40.252 38.487 0.243 0.000 1.137 93 N HN 0.869 nan 8.380 nan 0.000 0.498 94 L N 3.136 124.586 121.223 0.379 0.000 2.325 94 L HA 0.728 5.069 4.340 0.001 0.000 0.281 94 L C 0.198 177.297 176.870 0.382 0.000 1.004 94 L CA -0.537 54.596 54.840 0.489 0.000 0.823 94 L CB 1.464 43.903 42.059 0.635 0.000 1.236 94 L HN 0.577 nan 8.230 nan 0.000 0.415 95 G N 4.020 113.003 108.800 0.306 0.000 2.377 95 G HA2 0.524 4.485 3.960 0.001 0.000 0.299 95 G HA3 0.524 4.485 3.960 0.001 0.000 0.299 95 G C -1.510 173.576 174.900 0.310 0.000 1.150 95 G CA -0.114 45.116 45.100 0.217 0.000 0.847 95 G HN 0.796 nan 8.290 nan 0.000 0.501 96 Y N -1.211 119.156 120.300 0.111 0.000 2.713 96 Y HA 0.737 5.288 4.550 0.001 0.000 0.335 96 Y C -0.371 175.600 175.900 0.117 0.000 1.222 96 Y CA -1.788 56.385 58.100 0.121 0.000 1.061 96 Y CB 0.911 39.454 38.460 0.139 0.000 1.314 96 Y HN 0.816 nan 8.280 nan 0.000 0.453 97 A N 1.407 124.400 122.820 0.290 0.000 2.276 97 A HA 0.502 4.823 4.320 0.001 0.000 0.300 97 A C -0.619 177.259 177.584 0.490 0.000 1.235 97 A CA -0.480 51.708 52.037 0.252 0.000 0.867 97 A CB 0.410 19.395 19.000 -0.024 0.000 1.137 97 A HN 0.698 nan 8.150 nan 0.000 0.527 98 E N 2.662 123.139 120.200 0.463 0.000 2.133 98 E HA 0.473 4.824 4.350 0.001 0.000 0.274 98 E C -1.636 175.248 176.600 0.474 0.000 0.930 98 E CA -0.617 56.073 56.400 0.484 0.000 0.770 98 E CB 1.030 30.905 29.700 0.291 0.000 1.104 98 E HN 0.598 nan 8.360 nan 0.000 0.403 99 L N 6.531 127.951 121.223 0.328 0.000 2.298 99 L HA 0.464 4.805 4.340 0.001 0.000 0.284 99 L C -1.295 175.623 176.870 0.081 0.000 1.013 99 L CA -0.709 54.174 54.840 0.071 0.000 0.824 99 L CB 1.507 43.486 42.059 -0.132 0.000 1.221 99 L HN 0.372 nan 8.230 nan 0.000 0.418 100 V N 4.708 124.663 119.914 0.068 0.000 2.628 100 V HA 0.761 4.882 4.120 0.001 0.000 0.306 100 V C -0.977 175.124 176.094 0.012 0.000 1.045 100 V CA -0.511 61.830 62.300 0.069 0.000 0.905 100 V CB 2.093 33.996 31.823 0.133 0.000 0.997 100 V HN 0.516 nan 8.190 nan 0.000 0.436 101 V N 4.936 124.853 119.914 0.005 0.000 2.328 101 V HA 0.540 4.661 4.120 0.001 0.000 0.278 101 V C -0.060 176.034 176.094 -0.000 0.000 1.021 101 V CA -0.354 61.938 62.300 -0.014 0.000 0.838 101 V CB 0.834 32.642 31.823 -0.025 0.000 0.999 101 V HN 1.003 nan 8.190 nan 0.000 0.447 102 E N 3.614 123.813 120.200 -0.002 0.000 2.101 102 E HA 0.489 4.840 4.350 0.001 0.000 0.260 102 E C 0.839 177.437 176.600 -0.003 0.000 0.897 102 E CA -0.419 55.984 56.400 0.005 0.000 0.744 102 E CB 1.527 31.237 29.700 0.017 0.000 1.140 102 E HN 1.016 nan 8.360 nan 0.000 0.419 103 G N 2.596 111.393 108.800 -0.004 0.000 2.371 103 G HA2 -0.269 3.691 3.960 0.001 0.000 0.299 103 G HA3 -0.269 3.691 3.960 0.001 0.000 0.299 103 G C 0.958 175.851 174.900 -0.013 0.000 1.014 103 G CA 0.636 45.732 45.100 -0.007 0.000 1.097 103 G HN 1.063 nan 8.290 nan 0.000 0.512 104 G N -2.944 105.846 108.800 -0.017 0.000 2.267 104 G HA2 -0.130 3.831 3.960 0.001 0.000 0.257 104 G HA3 -0.130 3.831 3.960 0.001 0.000 0.257 104 G C 0.592 175.473 174.900 -0.031 0.000 0.998 104 G CA 0.577 45.663 45.100 -0.024 0.000 0.620 104 G HN 1.713 nan 8.290 nan 0.000 0.529 105 V N 1.925 121.821 119.914 -0.029 0.000 2.461 105 V HA 0.387 4.508 4.120 0.001 0.000 0.275 105 V C 0.623 176.685 176.094 -0.053 0.000 1.047 105 V CA -0.256 62.020 62.300 -0.039 0.000 0.955 105 V CB 1.458 33.263 31.823 -0.031 0.000 0.988 105 V HN 0.325 nan 8.190 nan 0.000 0.471 106 K N 5.439 125.792 120.400 -0.078 0.000 2.276 106 K HA 0.472 4.793 4.320 0.001 0.000 0.285 106 K C -0.423 176.092 176.600 -0.141 0.000 1.062 106 K CA -0.705 55.515 56.287 -0.111 0.000 0.918 106 K CB 0.907 33.319 32.500 -0.147 0.000 1.055 106 K HN 0.428 nan 8.250 nan 0.000 0.477 107 R N 3.067 123.483 120.500 -0.141 0.000 2.294 107 R HA 0.306 4.647 4.340 0.001 0.000 0.319 107 R C -0.144 175.959 176.300 -0.329 0.000 0.984 107 R CA -0.533 55.418 56.100 -0.248 0.000 0.861 107 R CB 1.047 31.281 30.300 -0.111 0.000 1.104 107 R HN 0.530 nan 8.270 nan 0.000 0.451 108 R N 2.838 123.058 120.500 -0.467 0.000 2.310 108 R HA 0.457 4.797 4.340 0.001 0.000 0.324 108 R C -0.843 175.331 176.300 -0.210 0.000 0.955 108 R CA -0.381 55.584 56.100 -0.225 0.000 0.830 108 R CB 1.062 31.283 30.300 -0.131 0.000 1.154 108 R HN 0.310 nan 8.270 nan 0.000 0.458 109 F N 0.884 121.051 119.950 0.362 0.000 2.551 109 F HA 0.267 4.795 4.527 0.001 0.000 0.316 109 F C 0.402 176.187 175.800 -0.024 0.000 1.089 109 F CA -1.167 56.935 58.000 0.171 0.000 0.915 109 F CB 1.592 40.580 39.000 -0.020 0.000 1.186 109 F HN 0.309 nan 8.300 nan 0.000 0.456 110 N N 1.977 120.469 118.700 -0.346 0.000 2.415 110 N HA 0.230 4.971 4.740 0.001 0.000 0.246 110 N C -1.062 174.222 175.510 -0.378 0.000 1.078 110 N CA 0.268 52.878 53.050 -0.733 0.000 0.942 110 N CB 0.598 38.396 38.487 -1.147 0.000 1.140 110 N HN 0.613 nan 8.380 nan 0.000 0.501 111 T N 1.215 115.534 114.554 -0.392 0.000 2.885 111 T HA 0.541 4.892 4.350 0.001 0.000 0.285 111 T C -0.388 174.089 174.700 -0.372 0.000 1.019 111 T CA -0.700 61.129 62.100 -0.451 0.000 1.010 111 T CB 1.244 69.714 68.868 -0.664 0.000 1.022 111 T HN 0.512 nan 8.240 nan 0.000 0.466 112 S N 1.963 117.568 115.700 -0.158 0.000 2.549 112 S HA 0.847 5.318 4.470 0.001 0.000 0.280 112 S C -0.772 173.879 174.600 0.086 0.000 1.109 112 S CA -0.932 57.280 58.200 0.021 0.000 0.905 112 S CB 0.874 64.132 63.200 0.096 0.000 1.081 112 S HN 0.800 nan 8.310 nan 0.000 0.477 113 I N -0.255 120.408 120.570 0.156 0.000 3.002 113 I HA 0.692 4.863 4.170 0.001 0.000 0.310 113 I C -1.500 174.624 176.117 0.013 0.000 1.087 113 I CA -1.553 59.803 61.300 0.095 0.000 1.017 113 I CB 1.813 39.913 38.000 0.167 0.000 1.226 113 I HN 0.575 nan 8.210 nan 0.000 0.443 114 L N 3.864 125.043 121.223 -0.074 0.000 2.341 114 L HA 0.696 5.037 4.340 0.001 0.000 0.278 114 L C -0.886 175.876 176.870 -0.180 0.000 1.005 114 L CA -0.910 53.895 54.840 -0.059 0.000 0.818 114 L CB 2.043 44.081 42.059 -0.036 0.000 1.259 114 L HN 0.410 nan 8.230 nan 0.000 0.418 115 V N 1.553 121.271 119.914 -0.327 0.000 2.656 115 V HA 0.387 4.508 4.120 0.001 0.000 0.307 115 V C -0.770 175.186 176.094 -0.230 0.000 1.051 115 V CA -0.758 61.276 62.300 -0.442 0.000 0.893 115 V CB 2.282 33.447 31.823 -1.096 0.000 0.999 115 V HN 0.814 nan 8.190 nan 0.000 0.426 116 D N 3.085 123.430 120.400 -0.092 0.000 2.440 116 D HA 0.324 4.964 4.640 0.001 0.000 0.258 116 D C 0.801 177.110 176.300 0.014 0.000 1.092 116 D CA -0.825 53.182 54.000 0.012 0.000 1.016 116 D CB 0.949 41.766 40.800 0.028 0.000 1.141 116 D HN 0.298 nan 8.370 nan 0.000 0.552 117 K N -0.425 120.001 120.400 0.044 0.000 2.242 117 K HA -0.176 4.145 4.320 0.001 0.000 0.206 117 K C 1.635 178.259 176.600 0.039 0.000 1.045 117 K CA 1.822 58.133 56.287 0.040 0.000 0.930 117 K CB -0.357 32.167 32.500 0.040 0.000 0.726 117 K HN 0.566 nan 8.250 nan 0.000 0.462 118 S N -0.800 114.923 115.700 0.038 0.000 2.548 118 S HA 0.116 4.587 4.470 0.001 0.000 0.215 118 S C 1.238 175.878 174.600 0.067 0.000 0.976 118 S CA 0.556 58.783 58.200 0.045 0.000 0.908 118 S CB 0.386 63.608 63.200 0.036 0.000 0.781 118 S HN 0.446 nan 8.310 nan 0.000 0.519 119 G N 1.140 109.983 108.800 0.073 0.000 2.132 119 G HA2 -0.250 3.711 3.960 0.001 0.000 0.234 119 G HA3 -0.250 3.711 3.960 0.001 0.000 0.234 119 G C -0.179 174.830 174.900 0.182 0.000 0.989 119 G CA 0.262 45.450 45.100 0.146 0.000 0.676 119 G HN 0.714 nan 8.290 nan 0.000 0.522 120 K N 0.527 120.978 120.400 0.084 0.000 2.183 120 K HA 0.586 4.907 4.320 0.001 0.000 0.274 120 K C 0.698 177.318 176.600 0.034 0.000 1.009 120 K CA -1.022 55.304 56.287 0.065 0.000 0.888 120 K CB 0.404 32.921 32.500 0.028 0.000 1.078 120 K HN 0.187 nan 8.250 nan 0.000 0.459 121 I N 5.960 126.564 120.570 0.057 0.000 2.471 121 I HA -0.065 4.106 4.170 0.001 0.000 0.294 121 I C 1.270 177.344 176.117 -0.071 0.000 1.123 121 I CA -0.191 61.111 61.300 0.002 0.000 1.336 121 I CB 0.504 38.529 38.000 0.042 0.000 1.430 121 I HN 0.472 nan 8.210 nan 0.000 0.533 122 V N 2.806 122.641 119.914 -0.131 0.000 3.647 122 V HA 0.546 4.666 4.120 0.001 0.000 0.279 122 V C 0.705 176.523 176.094 -0.459 0.000 1.314 122 V CA 0.199 62.392 62.300 -0.177 0.000 1.125 122 V CB -0.287 31.475 31.823 -0.102 0.000 0.907 122 V HN 0.784 nan 8.190 nan 0.000 0.434 123 G N -0.027 108.427 108.800 -0.577 0.000 2.655 123 G HA2 0.513 4.473 3.960 0.001 0.000 0.296 123 G HA3 0.513 4.473 3.960 0.001 0.000 0.296 123 G C -1.798 172.787 174.900 -0.526 0.000 1.485 123 G CA -0.762 43.605 45.100 -1.222 0.000 0.869 123 G HN 0.276 nan 8.290 nan 0.000 0.540 124 K N 0.099 120.335 120.400 -0.275 0.000 2.422 124 K HA 0.717 5.038 4.320 0.001 0.000 0.251 124 K C -1.961 174.745 176.600 0.176 0.000 0.933 124 K CA -1.001 55.285 56.287 -0.002 0.000 0.798 124 K CB 2.475 34.962 32.500 -0.021 0.000 1.238 124 K HN 0.562 nan 8.250 nan 0.000 0.428 125 Y N 1.982 122.273 120.300 -0.016 0.000 2.545 125 Y HA 0.527 5.077 4.550 0.001 0.000 0.348 125 Y C -1.447 174.364 175.900 -0.148 0.000 1.002 125 Y CA -0.847 57.221 58.100 -0.054 0.000 1.039 125 Y CB 1.893 40.351 38.460 -0.003 0.000 1.271 125 Y HN 0.574 nan 8.280 nan 0.000 0.467 126 R N 4.129 123.921 120.500 -1.181 0.000 2.483 126 R HA 0.277 4.618 4.340 0.001 0.000 0.303 126 R C -1.139 174.458 176.300 -1.171 0.000 0.987 126 R CA -1.144 54.396 56.100 -0.933 0.000 0.881 126 R CB 1.789 31.634 30.300 -0.758 0.000 1.177 126 R HN 0.644 nan 8.270 nan 0.000 0.451 127 K N 3.126 123.115 120.400 -0.684 0.000 2.438 127 K HA -0.126 4.195 4.320 0.001 0.000 0.270 127 K C 0.620 177.077 176.600 -0.237 0.000 1.095 127 K CA 0.501 56.611 56.287 -0.295 0.000 1.174 127 K CB 0.339 32.772 32.500 -0.110 0.000 0.830 127 K HN 0.582 nan 8.250 nan 0.000 0.487 128 I N 2.819 123.289 120.570 -0.168 0.000 2.628 128 I HA -0.090 4.081 4.170 0.001 0.000 0.255 128 I C 0.202 176.139 176.117 -0.300 0.000 1.119 128 I CA 0.208 61.319 61.300 -0.314 0.000 1.448 128 I CB 0.059 37.725 38.000 -0.556 0.000 1.133 128 I HN 0.606 nan 8.210 nan 0.000 0.438 129 H N 2.420 121.513 119.070 0.037 0.000 2.818 129 H HA 0.376 4.933 4.556 0.001 0.000 0.269 129 H C -0.546 174.838 175.328 0.094 0.000 1.277 129 H CA -0.270 55.748 56.048 -0.051 0.000 1.290 129 H CB 0.182 29.819 29.762 -0.208 0.000 1.479 129 H HN 0.083 nan 8.280 nan 0.000 0.507 130 L N 6.098 127.422 121.223 0.167 0.000 2.278 130 L HA 0.293 4.634 4.340 0.001 0.000 0.287 130 L C -1.958 175.047 176.870 0.224 0.000 1.072 130 L CA -1.906 53.058 54.840 0.207 0.000 0.819 130 L CB 0.671 42.835 42.059 0.175 0.000 1.176 130 L HN 0.441 nan 8.230 nan 0.000 0.435 131 P HA 0.575 nan 4.420 nan 0.000 0.284 131 P C 0.090 177.474 177.300 0.139 0.000 1.292 131 P CA -0.007 63.195 63.100 0.170 0.000 0.800 131 P CB 1.674 33.425 31.700 0.085 0.000 1.188 132 G N -0.416 108.396 108.800 0.019 0.000 2.548 132 G HA2 -0.018 3.942 3.960 0.001 0.000 0.208 132 G HA3 -0.018 3.942 3.960 0.001 0.000 0.208 132 G C -1.154 173.849 174.900 0.172 0.000 1.308 132 G CA -0.071 45.092 45.100 0.105 0.000 0.924 132 G HN 1.081 nan 8.290 nan 0.000 0.540 133 H N -1.150 117.998 119.070 0.129 0.000 2.771 133 H HA 0.849 5.406 4.556 0.001 0.000 0.367 133 H C 1.018 176.393 175.328 0.078 0.000 1.172 133 H CA -0.723 55.381 56.048 0.094 0.000 1.186 133 H CB 1.602 31.414 29.762 0.084 0.000 1.790 133 H HN 0.375 nan 8.280 nan 0.000 0.556 134 K N 0.141 120.625 120.400 0.139 0.000 2.062 134 K HA -0.031 4.289 4.320 0.001 0.000 0.205 134 K C 0.320 176.964 176.600 0.074 0.000 1.051 134 K CA 1.269 57.595 56.287 0.066 0.000 0.941 134 K CB 0.013 32.563 32.500 0.082 0.000 0.719 134 K HN 0.912 nan 8.250 nan 0.000 0.440 135 E N -1.270 119.058 120.200 0.213 0.000 2.446 135 E HA 0.059 4.410 4.350 0.001 0.000 0.276 135 E C -0.837 176.008 176.600 0.409 0.000 0.969 135 E CA -1.043 55.514 56.400 0.262 0.000 0.800 135 E CB 0.489 30.315 29.700 0.210 0.000 1.341 135 E HN -0.024 nan 8.360 nan 0.000 0.460 136 Y N 1.073 121.527 120.300 0.256 0.000 2.969 136 Y HA -0.091 4.459 4.550 0.001 0.000 0.339 136 Y C -0.352 175.605 175.900 0.094 0.000 1.272 136 Y CA 1.196 59.399 58.100 0.171 0.000 1.577 136 Y CB 0.476 38.849 38.460 -0.145 0.000 1.234 136 Y HN 0.403 nan 8.280 nan 0.000 0.590 137 E N 5.090 124.912 120.200 -0.630 0.000 2.255 137 E HA 0.384 4.734 4.350 0.001 0.000 0.256 137 E C 0.143 176.286 176.600 -0.761 0.000 0.887 137 E CA -0.106 55.982 56.400 -0.521 0.000 0.782 137 E CB 1.497 30.962 29.700 -0.393 0.000 1.214 137 E HN 0.840 nan 8.360 nan 0.000 0.417 138 A N 3.167 125.698 122.820 -0.482 0.000 1.940 138 A HA -0.238 4.082 4.320 0.001 0.000 0.219 138 A C 1.883 179.373 177.584 -0.156 0.000 1.176 138 A CA 1.542 53.423 52.037 -0.259 0.000 0.631 138 A CB -0.740 18.297 19.000 0.062 0.000 0.814 138 A HN 0.812 nan 8.150 nan 0.000 0.446 139 Y N -0.111 120.095 120.300 -0.157 0.000 2.352 139 Y HA 0.087 4.638 4.550 0.001 0.000 0.292 139 Y C 0.943 176.785 175.900 -0.097 0.000 1.136 139 Y CA 0.236 58.276 58.100 -0.099 0.000 1.227 139 Y CB -0.333 38.080 38.460 -0.078 0.000 0.991 139 Y HN 0.116 nan 8.280 nan 0.000 0.545 140 R N 2.871 122.865 120.500 -0.844 0.000 2.491 140 R HA 0.079 4.419 4.340 0.001 0.000 0.283 140 R C -1.532 174.559 176.300 -0.349 0.000 1.072 140 R CA -1.105 54.582 56.100 -0.688 0.000 1.048 140 R CB 0.100 29.994 30.300 -0.676 0.000 0.983 140 R HN 0.203 nan 8.270 nan 0.000 0.450 141 P HA -0.123 nan 4.420 nan 0.000 0.217 141 P C -0.329 176.487 177.300 -0.808 0.000 1.150 141 P CA 1.449 64.264 63.100 -0.475 0.000 0.832 141 P CB 0.284 31.756 31.700 -0.381 0.000 0.787 142 F N -1.340 118.609 119.950 -0.002 0.000 2.599 142 F HA 0.348 4.876 4.527 0.001 0.000 0.311 142 F C 0.596 176.407 175.800 0.020 0.000 1.076 142 F CA -1.292 56.712 58.000 0.007 0.000 0.937 142 F CB 1.150 40.142 39.000 -0.013 0.000 1.282 142 F HN -0.368 nan 8.300 nan 0.000 0.460 143 Q N 0.342 120.302 119.800 0.267 0.000 2.318 143 Q HA 0.194 4.535 4.340 0.001 0.000 0.222 143 Q C -0.961 175.257 176.000 0.365 0.000 1.003 143 Q CA -0.266 55.742 55.803 0.341 0.000 0.936 143 Q CB 0.985 29.937 28.738 0.356 0.000 1.204 143 Q HN 0.739 nan 8.270 nan 0.000 0.524 144 H N 0.402 119.687 119.070 0.359 0.000 2.569 144 H HA 0.329 4.885 4.556 0.001 0.000 0.247 144 H C -0.305 174.915 175.328 -0.181 0.000 1.346 144 H CA -0.048 56.088 56.048 0.146 0.000 1.502 144 H CB -0.312 29.585 29.762 0.225 0.000 1.512 144 H HN 0.360 nan 8.280 nan 0.000 0.502 145 L N 3.164 124.310 121.223 -0.128 0.000 2.783 145 L HA 0.144 4.485 4.340 0.001 0.000 0.236 145 L C 1.522 178.228 176.870 -0.273 0.000 1.225 145 L CA 0.141 54.806 54.840 -0.292 0.000 1.026 145 L CB 0.062 41.952 42.059 -0.282 0.000 1.314 145 L HN 0.681 nan 8.230 nan 0.000 0.489 146 E N 0.640 120.831 120.200 -0.015 0.000 2.130 146 E HA -0.253 4.097 4.350 0.001 0.000 0.196 146 E C 1.680 178.351 176.600 0.117 0.000 0.998 146 E CA 1.266 57.764 56.400 0.165 0.000 0.806 146 E CB 0.131 30.074 29.700 0.406 0.000 0.738 146 E HN 0.460 nan 8.360 nan 0.000 0.459 147 K N 0.278 120.698 120.400 0.034 0.000 2.211 147 K HA -0.146 4.175 4.320 0.001 0.000 0.203 147 K C 2.214 178.760 176.600 -0.089 0.000 1.050 147 K CA 0.811 57.106 56.287 0.014 0.000 0.945 147 K CB -0.027 32.482 32.500 0.015 0.000 0.732 147 K HN -0.041 nan 8.250 nan 0.000 0.451 148 R N -0.285 120.056 120.500 -0.266 0.000 2.100 148 R HA -0.070 4.270 4.340 0.001 0.000 0.220 148 R C 1.232 177.322 176.300 -0.349 0.000 1.091 148 R CA 1.087 56.968 56.100 -0.365 0.000 0.986 148 R CB 0.081 30.050 30.300 -0.551 0.000 0.888 148 R HN 0.120 nan 8.270 nan 0.000 0.444 149 Y N -1.128 119.024 120.300 -0.247 0.000 2.482 149 Y HA 0.282 4.833 4.550 0.001 0.000 0.270 149 Y C -0.357 175.152 175.900 -0.652 0.000 1.152 149 Y CA -0.259 57.572 58.100 -0.448 0.000 1.292 149 Y CB 0.363 38.475 38.460 -0.580 0.000 1.070 149 Y HN -0.127 nan 8.280 nan 0.000 0.528 150 F N 0.083 120.119 119.950 0.143 0.000 2.588 150 F HA 0.386 4.913 4.527 0.001 0.000 0.314 150 F C 0.010 175.787 175.800 -0.039 0.000 1.069 150 F CA -2.131 55.907 58.000 0.063 0.000 0.931 150 F CB 1.353 40.413 39.000 0.099 0.000 1.260 150 F HN -0.168 nan 8.300 nan 0.000 0.465 151 E N 1.716 121.943 120.200 0.046 0.000 2.227 151 E HA 0.594 4.944 4.350 0.001 0.000 0.268 151 E C -2.978 173.674 176.600 0.088 0.000 0.990 151 E CA -2.310 54.083 56.400 -0.013 0.000 0.856 151 E CB 1.605 31.218 29.700 -0.146 0.000 1.159 151 E HN 0.157 nan 8.360 nan 0.000 0.401 152 P HA 0.094 nan 4.420 nan 0.000 0.268 152 P C -0.027 177.329 177.300 0.093 0.000 1.204 152 P CA 0.090 63.212 63.100 0.037 0.000 0.768 152 P CB 0.697 32.374 31.700 -0.038 0.000 0.842 153 G N 2.264 111.043 108.800 -0.035 0.000 2.559 153 G HA2 0.145 4.105 3.960 0.001 0.000 0.235 153 G HA3 0.145 4.105 3.960 0.001 0.000 0.235 153 G C 0.125 174.888 174.900 -0.228 0.000 1.266 153 G CA -0.334 44.653 45.100 -0.187 0.000 0.847 153 G HN 0.595 nan 8.290 nan 0.000 0.583 154 D N 0.463 120.684 120.400 -0.298 0.000 2.623 154 D HA 0.053 4.694 4.640 0.001 0.000 0.252 154 D C 1.173 177.337 176.300 -0.227 0.000 1.294 154 D CA -0.200 53.680 54.000 -0.200 0.000 0.824 154 D CB 0.002 40.746 40.800 -0.092 0.000 1.070 154 D HN 0.324 nan 8.370 nan 0.000 0.487 155 L N -0.390 120.662 121.223 -0.284 0.000 2.766 155 L HA 0.403 4.744 4.340 0.001 0.000 0.242 155 L C 1.317 178.093 176.870 -0.157 0.000 1.136 155 L CA 0.133 54.859 54.840 -0.190 0.000 0.933 155 L CB 0.191 42.150 42.059 -0.166 0.000 1.241 155 L HN 0.295 nan 8.230 nan 0.000 0.522 156 G N 1.127 109.773 108.800 -0.257 0.000 2.601 156 G HA2 -0.320 3.641 3.960 0.001 0.000 0.252 156 G HA3 -0.320 3.641 3.960 0.001 0.000 0.252 156 G C -0.456 174.225 174.900 -0.364 0.000 1.294 156 G CA -0.255 44.658 45.100 -0.311 0.000 0.912 156 G HN 0.091 nan 8.290 nan 0.000 0.574 157 F N 2.699 122.676 119.950 0.045 0.000 2.319 157 F HA 0.461 4.988 4.527 0.001 0.000 0.356 157 F C -1.426 174.327 175.800 -0.078 0.000 1.100 157 F CA -1.407 56.592 58.000 -0.003 0.000 1.220 157 F CB 1.513 40.478 39.000 -0.058 0.000 1.506 157 F HN 0.289 nan 8.300 nan 0.000 0.512 158 P HA 0.275 nan 4.420 nan 0.000 0.276 158 P C -0.616 176.502 177.300 -0.303 0.000 1.244 158 P CA -0.252 62.722 63.100 -0.211 0.000 0.801 158 P CB 2.371 33.847 31.700 -0.373 0.000 1.006 159 V N 2.199 121.881 119.914 -0.388 0.000 2.555 159 V HA 0.409 4.529 4.120 0.001 0.000 0.302 159 V C -0.690 175.158 176.094 -0.410 0.000 1.038 159 V CA -0.360 61.767 62.300 -0.289 0.000 0.887 159 V CB 1.194 32.945 31.823 -0.120 0.000 0.991 159 V HN 0.447 nan 8.190 nan 0.000 0.434 160 Y N 0.683 120.971 120.300 -0.019 0.000 2.512 160 Y HA 0.483 5.033 4.550 0.001 0.000 0.348 160 Y C -0.035 175.846 175.900 -0.032 0.000 0.990 160 Y CA -1.281 56.808 58.100 -0.019 0.000 1.033 160 Y CB 1.397 39.846 38.460 -0.017 0.000 1.259 160 Y HN 0.531 nan 8.280 nan 0.000 0.461 161 D N 1.925 122.413 120.400 0.146 0.000 2.348 161 D HA 0.297 4.938 4.640 0.001 0.000 0.253 161 D C -0.845 175.487 176.300 0.054 0.000 1.161 161 D CA 0.248 54.288 54.000 0.067 0.000 0.876 161 D CB 1.365 42.195 40.800 0.049 0.000 1.160 161 D HN 0.163 nan 8.370 nan 0.000 0.459 162 V N 4.276 124.191 119.914 0.003 0.000 2.349 162 V HA 0.133 4.254 4.120 0.001 0.000 0.284 162 V C 0.514 176.602 176.094 -0.011 0.000 1.014 162 V CA -0.720 61.573 62.300 -0.012 0.000 0.826 162 V CB 1.232 33.015 31.823 -0.067 0.000 1.009 162 V HN 0.566 nan 8.190 nan 0.000 0.431 163 D N 4.145 124.553 120.400 0.014 0.000 4.072 163 D HA -0.349 4.292 4.640 0.001 0.000 0.146 163 D C 1.653 177.953 176.300 0.001 0.000 0.777 163 D CA 2.203 56.212 54.000 0.014 0.000 1.099 163 D CB -0.657 40.161 40.800 0.029 0.000 0.497 163 D HN 0.724 nan 8.370 nan 0.000 0.483 164 A N 0.878 123.692 122.820 -0.009 0.000 2.167 164 A HA 0.453 4.774 4.320 0.001 0.000 0.214 164 A C 0.917 178.487 177.584 -0.024 0.000 1.151 164 A CA 1.799 53.827 52.037 -0.015 0.000 0.735 164 A CB -0.077 18.912 19.000 -0.018 0.000 0.802 164 A HN 0.669 nan 8.150 nan 0.000 0.467 165 A N -0.188 122.607 122.820 -0.042 0.000 2.374 165 A HA 0.641 4.962 4.320 0.001 0.000 0.317 165 A C -0.512 177.046 177.584 -0.043 0.000 1.094 165 A CA -0.762 51.242 52.037 -0.055 0.000 0.765 165 A CB 0.826 19.760 19.000 -0.109 0.000 1.268 165 A HN 0.248 nan 8.150 nan 0.000 0.438 166 K N 1.641 122.027 120.400 -0.023 0.000 2.262 166 K HA 0.538 4.859 4.320 0.001 0.000 0.282 166 K C -0.973 175.613 176.600 -0.023 0.000 1.066 166 K CA 0.356 56.637 56.287 -0.010 0.000 0.901 166 K CB 1.039 33.541 32.500 0.002 0.000 1.089 166 K HN 0.685 nan 8.250 nan 0.000 0.476 167 M N 1.845 121.429 119.600 -0.027 0.000 2.326 167 M HA 0.358 4.838 4.480 0.001 0.000 0.306 167 M C 0.075 176.370 176.300 -0.008 0.000 1.054 167 M CA -0.781 54.486 55.300 -0.056 0.000 0.922 167 M CB 2.280 34.782 32.600 -0.163 0.000 1.632 167 M HN 0.734 nan 8.290 nan 0.000 0.436 168 G N 2.842 111.625 108.800 -0.029 0.000 2.489 168 G HA2 0.879 4.839 3.960 0.001 0.000 0.327 168 G HA3 0.879 4.839 3.960 0.001 0.000 0.327 168 G C -1.124 173.722 174.900 -0.089 0.000 1.189 168 G CA -0.717 44.355 45.100 -0.046 0.000 0.962 168 G HN 0.624 nan 8.290 nan 0.000 0.486 169 M N 0.587 120.093 119.600 -0.158 0.000 2.393 169 M HA 0.490 4.970 4.480 0.001 0.000 0.316 169 M C -1.131 174.868 176.300 -0.501 0.000 1.087 169 M CA -0.636 54.497 55.300 -0.277 0.000 0.937 169 M CB 2.360 34.883 32.600 -0.127 0.000 1.668 169 M HN 0.589 nan 8.290 nan 0.000 0.438 170 F N 1.321 121.062 119.950 -0.348 0.000 2.579 170 F HA 0.906 5.434 4.527 0.001 0.000 0.324 170 F C -1.442 174.368 175.800 0.017 0.000 1.058 170 F CA -1.293 56.524 58.000 -0.305 0.000 0.944 170 F CB 0.962 39.765 39.000 -0.328 0.000 1.245 170 F HN 0.418 nan 8.300 nan 0.000 0.477 171 I N 3.386 124.255 120.570 0.498 0.000 2.439 171 I HA 0.324 4.495 4.170 0.001 0.000 0.285 171 I C 0.419 176.868 176.117 0.553 0.000 1.021 171 I CA -0.773 60.789 61.300 0.437 0.000 1.091 171 I CB 1.226 39.431 38.000 0.341 0.000 1.242 171 I HN 1.248 nan 8.210 nan 0.000 0.439 172 C N 4.923 124.580 119.300 0.595 0.000 0.517 172 C HA -0.353 4.108 4.460 0.001 0.000 0.032 172 C C 2.599 177.822 174.990 0.389 0.000 0.265 172 C CA 1.810 61.128 59.018 0.500 0.000 0.530 172 C CB -1.462 26.511 27.740 0.389 0.000 3.212 172 C HN 1.071 nan 8.230 nan 0.000 1.114 173 N N 1.173 120.079 118.700 0.342 0.000 2.334 173 N HA -0.162 4.579 4.740 0.001 0.000 0.187 173 N C 1.037 176.797 175.510 0.416 0.000 1.016 173 N CA 2.208 55.450 53.050 0.318 0.000 0.879 173 N CB -0.696 37.996 38.487 0.342 0.000 0.965 173 N HN 0.766 nan 8.380 nan 0.000 0.438 174 D N 0.905 121.587 120.400 0.470 0.000 2.172 174 D HA -0.223 4.418 4.640 0.001 0.000 0.196 174 D C 1.937 178.373 176.300 0.228 0.000 0.999 174 D CA 1.010 55.318 54.000 0.514 0.000 0.856 174 D CB -0.259 40.863 40.800 0.537 0.000 0.934 174 D HN 0.670 nan 8.370 nan 0.000 0.453 175 R N 0.580 121.056 120.500 -0.039 0.000 2.280 175 R HA 0.046 4.387 4.340 0.001 0.000 0.207 175 R C 1.642 177.991 176.300 0.083 0.000 1.043 175 R CA 0.628 56.594 56.100 -0.223 0.000 1.006 175 R CB -0.130 29.804 30.300 -0.610 0.000 0.885 175 R HN 0.107 nan 8.270 nan 0.000 0.467 176 R N -0.247 120.230 120.500 -0.038 0.000 2.276 176 R HA 0.072 4.412 4.340 0.001 0.000 0.196 176 R C -0.448 175.545 176.300 -0.511 0.000 0.961 176 R CA 0.310 56.224 56.100 -0.309 0.000 1.024 176 R CB 0.165 30.197 30.300 -0.446 0.000 0.940 176 R HN 0.153 nan 8.270 nan 0.000 0.480 177 W N 2.237 123.461 121.300 -0.126 0.000 2.316 177 W HA 0.291 4.952 4.660 0.002 0.000 0.308 177 W C -1.622 174.888 176.519 -0.015 0.000 1.106 177 W CA -2.607 54.630 57.345 -0.180 0.000 1.262 177 W CB 0.792 29.968 29.460 -0.474 0.000 1.233 177 W HN -0.153 nan 8.180 nan 0.000 0.447 178 P HA -0.220 nan 4.420 nan 0.000 0.220 178 P C 0.719 178.068 177.300 0.083 0.000 1.144 178 P CA 1.648 64.786 63.100 0.062 0.000 0.800 178 P CB 0.496 32.150 31.700 -0.077 0.000 0.772 179 E N -0.671 119.571 120.200 0.069 0.000 2.107 179 E HA -0.089 4.261 4.350 0.001 0.000 0.191 179 E C 2.076 178.517 176.600 -0.265 0.000 0.982 179 E CA 1.431 57.807 56.400 -0.041 0.000 0.809 179 E CB -1.083 28.636 29.700 0.033 0.000 0.756 179 E HN 0.213 nan 8.360 nan 0.000 0.459 180 T N 0.084 114.452 114.554 -0.311 0.000 2.635 180 T HA -0.215 4.136 4.350 0.001 0.000 0.267 180 T C 1.303 175.699 174.700 -0.507 0.000 1.040 180 T CA 1.750 63.405 62.100 -0.742 0.000 1.156 180 T CB -0.503 68.134 68.868 -0.384 0.000 0.863 180 T HN 0.323 nan 8.240 nan 0.000 0.430 181 W N 1.087 122.243 121.300 -0.240 0.000 2.409 181 W HA 0.097 4.758 4.660 0.001 0.000 0.299 181 W C 2.802 179.241 176.519 -0.133 0.000 1.203 181 W CA 0.181 57.435 57.345 -0.152 0.000 1.298 181 W CB -0.461 28.917 29.460 -0.136 0.000 1.127 181 W HN 0.018 nan 8.180 nan 0.000 0.528 182 R N 0.845 121.386 120.500 0.069 0.000 2.081 182 R HA -0.136 4.205 4.340 0.001 0.000 0.235 182 R C 1.860 178.157 176.300 -0.004 0.000 1.131 182 R CA 1.773 57.875 56.100 0.003 0.000 0.960 182 R CB -1.181 29.069 30.300 -0.083 0.000 0.856 182 R HN 0.104 nan 8.270 nan 0.000 0.436 183 V N 0.581 120.447 119.914 -0.080 0.000 2.295 183 V HA -0.280 3.841 4.120 0.001 0.000 0.246 183 V C 2.317 178.417 176.094 0.010 0.000 1.049 183 V CA 2.273 64.550 62.300 -0.038 0.000 1.024 183 V CB -0.414 31.368 31.823 -0.067 0.000 0.648 183 V HN 0.345 nan 8.190 nan 0.000 0.447 184 M N 0.025 119.612 119.600 -0.021 0.000 2.175 184 M HA -0.030 4.451 4.480 0.001 0.000 0.264 184 M C 2.315 178.653 176.300 0.064 0.000 1.063 184 M CA 1.859 57.165 55.300 0.010 0.000 1.119 184 M CB -0.916 31.663 32.600 -0.034 0.000 1.377 184 M HN 0.475 nan 8.290 nan 0.000 0.415 185 G N 1.003 109.873 108.800 0.116 0.000 2.476 185 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 185 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 185 G C 1.460 176.500 174.900 0.234 0.000 1.164 185 G CA 0.756 45.967 45.100 0.186 0.000 0.768 185 G HN 0.367 nan 8.290 nan 0.000 0.560 186 L N -0.340 121.032 121.223 0.247 0.000 2.353 186 L HA 0.016 4.356 4.340 0.001 0.000 0.220 186 L C 2.243 179.188 176.870 0.125 0.000 1.133 186 L CA 0.911 55.889 54.840 0.230 0.000 0.798 186 L CB -0.020 42.121 42.059 0.137 0.000 0.922 186 L HN 0.201 nan 8.230 nan 0.000 0.445 187 K N -0.469 119.977 120.400 0.077 0.000 2.397 187 K HA 0.248 4.569 4.320 0.001 0.000 0.202 187 K C 1.026 177.638 176.600 0.020 0.000 1.022 187 K CA 0.483 56.791 56.287 0.035 0.000 1.141 187 K CB 0.748 33.251 32.500 0.006 0.000 0.857 187 K HN 0.222 nan 8.250 nan 0.000 0.514 188 G N 1.605 110.422 108.800 0.029 0.000 2.147 188 G HA2 -0.318 3.643 3.960 0.001 0.000 0.244 188 G HA3 -0.318 3.643 3.960 0.001 0.000 0.244 188 G C 0.237 175.145 174.900 0.013 0.000 1.005 188 G CA 0.009 45.113 45.100 0.007 0.000 0.713 188 G HN 0.453 nan 8.290 nan 0.000 0.515 189 A N -0.502 122.332 122.820 0.024 0.000 2.584 189 A HA 0.462 4.782 4.320 0.001 0.000 0.239 189 A C 1.128 178.751 177.584 0.064 0.000 1.043 189 A CA 1.532 53.590 52.037 0.035 0.000 0.756 189 A CB 0.149 19.174 19.000 0.041 0.000 0.963 189 A HN 0.638 nan 8.150 nan 0.000 0.511 190 E N 1.497 121.743 120.200 0.076 0.000 2.251 190 E HA 0.189 4.539 4.350 0.001 0.000 0.194 190 E C -0.189 176.554 176.600 0.238 0.000 0.964 190 E CA 0.554 57.044 56.400 0.150 0.000 0.868 190 E CB 0.241 30.018 29.700 0.129 0.000 0.828 190 E HN 0.770 nan 8.360 nan 0.000 0.481 191 I N 1.434 122.087 120.570 0.138 0.000 2.545 191 I HA 0.372 4.543 4.170 0.001 0.000 0.292 191 I C -0.775 175.398 176.117 0.092 0.000 1.040 191 I CA -0.726 60.662 61.300 0.147 0.000 1.068 191 I CB 2.205 40.206 38.000 0.002 0.000 1.251 191 I HN -0.118 nan 8.210 nan 0.000 0.424 192 I N 5.873 126.538 120.570 0.159 0.000 2.439 192 I HA 0.414 4.585 4.170 0.001 0.000 0.285 192 I C -0.417 175.779 176.117 0.132 0.000 1.021 192 I CA -0.452 60.901 61.300 0.089 0.000 1.091 192 I CB 1.561 39.593 38.000 0.054 0.000 1.242 192 I HN 0.695 nan 8.210 nan 0.000 0.439 193 C N 3.171 122.443 119.300 -0.046 0.000 2.971 193 C HA 1.083 5.544 4.460 0.001 0.000 0.310 193 C C 0.128 174.712 174.990 -0.677 0.000 1.285 193 C CA -0.506 58.420 59.018 -0.155 0.000 1.593 193 C CB 1.050 28.772 27.740 -0.031 0.000 2.076 193 C HN 1.015 nan 8.230 nan 0.000 0.472 194 G N -0.361 107.923 108.800 -0.859 0.000 2.342 194 G HA2 0.714 4.675 3.960 0.001 0.000 0.297 194 G HA3 0.714 4.675 3.960 0.001 0.000 0.297 194 G C -0.788 173.905 174.900 -0.345 0.000 1.313 194 G CA 0.127 44.699 45.100 -0.879 0.000 0.830 194 G HN 1.681 nan 8.290 nan 0.000 0.506 195 G N -1.771 106.991 108.800 -0.064 0.000 3.013 195 G HA2 0.970 4.930 3.960 0.001 0.000 0.278 195 G HA3 0.970 4.930 3.960 0.001 0.000 0.278 195 G C -1.193 173.928 174.900 0.369 0.000 1.353 195 G CA -0.309 44.889 45.100 0.163 0.000 1.043 195 G HN 1.770 nan 8.290 nan 0.000 0.523 196 Y N -2.442 117.968 120.300 0.184 0.000 2.656 196 Y HA 0.623 5.173 4.550 0.001 0.000 0.334 196 Y C -1.219 174.702 175.900 0.034 0.000 1.179 196 Y CA -1.633 56.562 58.100 0.158 0.000 1.050 196 Y CB 1.197 39.783 38.460 0.211 0.000 1.308 196 Y HN 0.376 nan 8.280 nan 0.000 0.456 197 N N 1.405 120.153 118.700 0.080 0.000 2.531 197 N HA 0.348 5.089 4.740 0.001 0.000 0.268 197 N C -1.542 173.911 175.510 -0.094 0.000 1.023 197 N CA -0.564 52.373 53.050 -0.189 0.000 0.896 197 N CB 2.146 40.203 38.487 -0.716 0.000 1.233 197 N HN 0.712 nan 8.380 nan 0.000 0.512 198 T N 2.570 117.164 114.554 0.067 0.000 3.060 198 T HA 0.323 4.673 4.350 0.001 0.000 0.367 198 T C -2.580 172.120 174.700 -0.000 0.000 1.229 198 T CA -1.229 60.905 62.100 0.056 0.000 1.104 198 T CB 1.554 70.458 68.868 0.060 0.000 1.083 198 T HN 0.137 nan 8.240 nan 0.000 0.524 199 P HA 0.060 nan 4.420 nan 0.000 0.266 199 P C 1.199 178.529 177.300 0.050 0.000 1.195 199 P CA -0.037 63.067 63.100 0.005 0.000 0.768 199 P CB 0.437 32.164 31.700 0.044 0.000 0.838 200 T N -1.542 113.053 114.554 0.070 0.000 3.148 200 T HA -0.058 4.292 4.350 0.001 0.000 0.253 200 T C 0.517 175.320 174.700 0.171 0.000 1.134 200 T CA 0.652 62.807 62.100 0.092 0.000 1.051 200 T CB -0.611 68.297 68.868 0.068 0.000 0.959 200 T HN 0.462 nan 8.240 nan 0.000 0.525 201 H N 0.811 119.925 119.070 0.074 0.000 2.589 201 H HA 0.477 5.033 4.556 0.001 0.000 0.335 201 H C -1.380 174.006 175.328 0.097 0.000 1.019 201 H CA -0.806 55.297 56.048 0.091 0.000 1.213 201 H CB 1.286 31.109 29.762 0.101 0.000 1.472 201 H HN 0.059 nan 8.280 nan 0.000 0.508 202 N N 6.500 124.974 118.700 -0.376 0.000 2.558 202 N HA 0.224 4.964 4.740 0.001 0.000 0.242 202 N C -2.064 173.165 175.510 -0.468 0.000 0.979 202 N CA -2.371 50.490 53.050 -0.315 0.000 0.931 202 N CB 1.796 40.226 38.487 -0.094 0.000 1.122 202 N HN 0.375 nan 8.380 nan 0.000 0.508 203 P HA -0.072 nan 4.420 nan 0.000 0.215 203 P C -1.355 175.999 177.300 0.090 0.000 1.157 203 P CA 1.177 64.182 63.100 -0.159 0.000 0.868 203 P CB -0.476 31.148 31.700 -0.126 0.000 0.788 204 P HA -0.058 nan 4.420 nan 0.000 0.218 204 P C 0.321 177.616 177.300 -0.008 0.000 1.149 204 P CA 1.504 64.658 63.100 0.090 0.000 0.817 204 P CB 0.007 31.745 31.700 0.064 0.000 0.785 205 V N 1.884 121.764 119.914 -0.056 0.000 2.405 205 V HA 0.149 4.270 4.120 0.001 0.000 0.253 205 V C -1.620 174.404 176.094 -0.117 0.000 0.963 205 V CA -0.921 61.299 62.300 -0.133 0.000 1.003 205 V CB 1.235 32.937 31.823 -0.203 0.000 1.251 205 V HN 0.022 nan 8.190 nan 0.000 0.520 206 P HA -0.163 nan 4.420 nan 0.000 0.230 206 P C 1.362 178.724 177.300 0.104 0.000 1.158 206 P CA 0.881 64.014 63.100 0.056 0.000 0.769 206 P CB 0.364 32.156 31.700 0.154 0.000 0.807 207 Q N -0.293 119.525 119.800 0.031 0.000 2.488 207 Q HA -0.140 4.201 4.340 0.001 0.000 0.211 207 Q C 0.898 177.063 176.000 0.275 0.000 0.967 207 Q CA 1.180 57.052 55.803 0.115 0.000 0.926 207 Q CB -1.164 27.596 28.738 0.037 0.000 0.992 207 Q HN 0.509 nan 8.270 nan 0.000 0.506 208 H N 0.009 119.152 119.070 0.122 0.000 2.586 208 H HA 0.099 4.655 4.556 0.001 0.000 0.273 208 H C 0.603 175.951 175.328 0.032 0.000 0.997 208 H CA -0.283 55.795 56.048 0.051 0.000 1.177 208 H CB 0.656 30.480 29.762 0.104 0.000 1.471 208 H HN 0.209 nan 8.280 nan 0.000 0.538 209 D N 0.729 121.274 120.400 0.242 0.000 2.158 209 D HA -0.181 4.459 4.640 0.001 0.000 0.197 209 D C 1.724 178.126 176.300 0.170 0.000 0.995 209 D CA 1.462 55.584 54.000 0.204 0.000 0.846 209 D CB -0.226 40.725 40.800 0.251 0.000 0.941 209 D HN 0.773 nan 8.370 nan 0.000 0.456 210 H N -1.367 117.744 119.070 0.068 0.000 2.547 210 H HA 0.245 4.802 4.556 0.001 0.000 0.266 210 H C 1.268 176.589 175.328 -0.011 0.000 0.988 210 H CA 0.191 56.256 56.048 0.028 0.000 1.147 210 H CB -0.215 29.556 29.762 0.015 0.000 1.365 210 H HN 0.108 nan 8.280 nan 0.000 0.589 211 L N 0.088 121.117 121.223 -0.323 0.000 2.728 211 L HA 0.206 4.546 4.340 0.001 0.000 0.238 211 L C 1.361 178.104 176.870 -0.211 0.000 1.143 211 L CA -0.043 54.575 54.840 -0.371 0.000 0.937 211 L CB 0.223 41.859 42.059 -0.705 0.000 1.225 211 L HN 0.251 nan 8.230 nan 0.000 0.507 212 T N -0.468 114.058 114.554 -0.046 0.000 2.652 212 T HA -0.246 4.105 4.350 0.001 0.000 0.267 212 T C 2.124 176.869 174.700 0.075 0.000 1.039 212 T CA 2.211 64.332 62.100 0.035 0.000 1.153 212 T CB -0.074 68.825 68.868 0.051 0.000 0.863 212 T HN 0.330 nan 8.240 nan 0.000 0.428 213 S N 0.352 116.117 115.700 0.109 0.000 2.368 213 S HA -0.104 4.367 4.470 0.001 0.000 0.225 213 S C 1.771 176.497 174.600 0.211 0.000 1.030 213 S CA 1.050 59.391 58.200 0.235 0.000 0.999 213 S CB -0.632 62.765 63.200 0.328 0.000 0.844 213 S HN 0.425 nan 8.310 nan 0.000 0.459 214 F N 2.580 122.510 119.950 -0.033 0.000 2.065 214 F HA -0.192 4.336 4.527 0.001 0.000 0.298 214 F C 2.339 178.104 175.800 -0.058 0.000 1.112 214 F CA 2.455 60.390 58.000 -0.108 0.000 1.212 214 F CB -0.848 38.004 39.000 -0.246 0.000 0.975 214 F HN 0.356 nan 8.300 nan 0.000 0.476 215 H N -1.289 117.663 119.070 -0.196 0.000 2.423 215 H HA -0.122 4.435 4.556 0.002 0.000 0.297 215 H C 2.376 177.555 175.328 -0.249 0.000 1.075 215 H CA 1.613 57.470 56.048 -0.317 0.000 1.342 215 H CB -1.012 28.661 29.762 -0.148 0.000 1.395 215 H HN 0.540 nan 8.280 nan 0.000 0.530 216 H N 0.893 119.904 119.070 -0.098 0.000 2.276 216 H HA -0.048 4.509 4.556 0.001 0.000 0.301 216 H C 2.097 177.322 175.328 -0.171 0.000 1.073 216 H CA 1.149 57.105 56.048 -0.153 0.000 1.311 216 H CB -0.080 29.595 29.762 -0.145 0.000 1.379 216 H HN 0.210 nan 8.280 nan 0.000 0.494 217 L N 0.492 121.524 121.223 -0.318 0.000 2.083 217 L HA -0.179 4.161 4.340 0.001 0.000 0.209 217 L C 2.935 179.592 176.870 -0.354 0.000 1.083 217 L CA 0.679 55.309 54.840 -0.349 0.000 0.752 217 L CB -0.438 41.514 42.059 -0.179 0.000 0.899 217 L HN 0.259 nan 8.230 nan 0.000 0.433 218 L N -0.469 120.498 121.223 -0.427 0.000 2.046 218 L HA -0.170 4.171 4.340 0.001 0.000 0.208 218 L C 2.603 179.235 176.870 -0.396 0.000 1.077 218 L CA 1.782 56.344 54.840 -0.464 0.000 0.747 218 L CB -0.484 41.166 42.059 -0.682 0.000 0.896 218 L HN 0.066 nan 8.230 nan 0.000 0.432 219 S N -0.548 114.928 115.700 -0.373 0.000 2.359 219 S HA -0.175 4.296 4.470 0.001 0.000 0.224 219 S C 1.905 176.254 174.600 -0.419 0.000 1.035 219 S CA 1.836 59.826 58.200 -0.349 0.000 1.018 219 S CB -0.306 62.745 63.200 -0.249 0.000 0.876 219 S HN 0.415 nan 8.310 nan 0.000 0.448 220 M N 1.313 120.701 119.600 -0.353 0.000 2.099 220 M HA -0.059 4.421 4.480 0.001 0.000 0.262 220 M C 2.271 178.315 176.300 -0.427 0.000 1.067 220 M CA 1.389 56.507 55.300 -0.304 0.000 1.124 220 M CB -1.486 31.013 32.600 -0.168 0.000 1.353 220 M HN 0.354 nan 8.290 nan 0.000 0.410 221 Q N 0.175 119.773 119.800 -0.336 0.000 2.061 221 Q HA -0.110 4.230 4.340 0.001 0.000 0.204 221 Q C 2.267 178.081 176.000 -0.311 0.000 0.984 221 Q CA 1.898 57.535 55.803 -0.276 0.000 0.846 221 Q CB -0.326 28.273 28.738 -0.232 0.000 0.902 221 Q HN 0.588 nan 8.270 nan 0.000 0.421 222 A N 0.708 123.300 122.820 -0.381 0.000 1.898 222 A HA -0.084 4.237 4.320 0.001 0.000 0.216 222 A C 2.267 179.530 177.584 -0.535 0.000 1.181 222 A CA 1.569 53.404 52.037 -0.337 0.000 0.620 222 A CB -1.104 17.696 19.000 -0.332 0.000 0.819 222 A HN 0.482 nan 8.150 nan 0.000 0.442 223 G N -0.973 107.173 108.800 -1.091 0.000 2.404 223 G HA2 -0.129 3.832 3.960 0.001 0.000 0.215 223 G HA3 -0.129 3.832 3.960 0.001 0.000 0.215 223 G C 1.866 176.187 174.900 -0.965 0.000 1.174 223 G CA 1.262 45.309 45.100 -1.756 0.000 0.780 223 G HN 0.456 nan 8.290 nan 0.000 0.537 224 S N -0.324 114.897 115.700 -0.799 0.000 2.351 224 S HA -0.182 4.288 4.470 0.001 0.000 0.220 224 S C 2.007 176.542 174.600 -0.109 0.000 1.035 224 S CA 1.524 59.578 58.200 -0.242 0.000 1.031 224 S CB -0.495 62.614 63.200 -0.153 0.000 0.928 224 S HN 0.502 nan 8.310 nan 0.000 0.433 225 Y N 2.125 122.297 120.300 -0.213 0.000 2.114 225 Y HA -0.224 4.327 4.550 0.002 0.000 0.282 225 Y C 2.266 178.215 175.900 0.082 0.000 1.165 225 Y CA 2.002 60.065 58.100 -0.062 0.000 1.148 225 Y CB -0.758 37.664 38.460 -0.063 0.000 0.972 225 Y HN 0.328 nan 8.280 nan 0.000 0.504 226 Q N -0.626 118.998 119.800 -0.295 0.000 2.364 226 Q HA -0.126 4.214 4.340 0.001 0.000 0.207 226 Q C 0.865 176.600 176.000 -0.442 0.000 0.970 226 Q CA 1.519 56.936 55.803 -0.645 0.000 0.888 226 Q CB -0.079 28.354 28.738 -0.508 0.000 0.951 226 Q HN 0.615 nan 8.270 nan 0.000 0.469 227 N N -1.795 116.822 118.700 -0.139 0.000 2.143 227 N HA 0.155 4.895 4.740 0.001 0.000 0.222 227 N C -0.175 175.320 175.510 -0.024 0.000 1.264 227 N CA 0.361 53.415 53.050 0.007 0.000 0.897 227 N CB 1.791 40.347 38.487 0.115 0.000 1.092 227 N HN 0.168 nan 8.380 nan 0.000 0.516 228 G N 0.714 109.500 108.800 -0.023 0.000 2.323 228 G HA2 -0.139 3.822 3.960 0.001 0.000 0.292 228 G HA3 -0.139 3.822 3.960 0.001 0.000 0.292 228 G C -0.147 174.714 174.900 -0.064 0.000 1.040 228 G CA 0.483 45.550 45.100 -0.055 0.000 0.942 228 G HN 0.531 nan 8.290 nan 0.000 0.506 229 A N -0.738 122.069 122.820 -0.022 0.000 2.365 229 A HA 0.767 5.087 4.320 0.001 0.000 0.318 229 A C 0.026 177.629 177.584 0.032 0.000 1.091 229 A CA -0.887 51.188 52.037 0.063 0.000 0.763 229 A CB 1.009 20.126 19.000 0.195 0.000 1.248 229 A HN 0.629 nan 8.150 nan 0.000 0.442 230 W N 1.495 122.853 121.300 0.096 0.000 2.148 230 W HA 0.413 5.073 4.660 0.001 0.000 0.347 230 W C 0.934 177.555 176.519 0.170 0.000 1.288 230 W CA 1.204 58.611 57.345 0.103 0.000 1.252 230 W CB 0.762 30.261 29.460 0.064 0.000 1.156 230 W HN 0.837 nan 8.180 nan 0.000 0.580 231 S N 1.028 116.989 115.700 0.434 0.000 2.564 231 S HA 0.917 5.388 4.470 0.001 0.000 0.274 231 S C -1.077 173.740 174.600 0.362 0.000 1.124 231 S CA -1.070 57.386 58.200 0.427 0.000 0.869 231 S CB 1.945 65.498 63.200 0.589 0.000 1.105 231 S HN 0.907 nan 8.310 nan 0.000 0.472 232 A N 0.898 123.922 122.820 0.340 0.000 2.393 232 A HA 0.919 5.239 4.320 0.001 0.000 0.306 232 A C -0.404 177.401 177.584 0.369 0.000 1.050 232 A CA -0.567 51.647 52.037 0.296 0.000 0.724 232 A CB 1.397 20.521 19.000 0.206 0.000 1.248 232 A HN 1.880 nan 8.150 nan 0.000 0.424 233 A N 1.662 124.733 122.820 0.419 0.000 2.323 233 A HA 0.720 5.041 4.320 0.001 0.000 0.305 233 A C 0.127 178.010 177.584 0.497 0.000 1.275 233 A CA 0.153 52.544 52.037 0.591 0.000 0.804 233 A CB 0.342 19.778 19.000 0.727 0.000 1.152 233 A HN 2.113 nan 8.150 nan 0.000 0.487 234 A N 2.278 125.281 122.820 0.304 0.000 2.276 234 A HA 0.699 5.020 4.320 0.001 0.000 0.300 234 A C 0.613 178.100 177.584 -0.162 0.000 1.235 234 A CA 0.211 52.325 52.037 0.128 0.000 0.867 234 A CB 0.343 19.407 19.000 0.107 0.000 1.137 234 A HN 1.422 nan 8.150 nan 0.000 0.527 235 G N 1.083 109.649 108.800 -0.390 0.000 2.410 235 G HA2 0.523 4.484 3.960 0.001 0.000 0.330 235 G HA3 0.523 4.484 3.960 0.001 0.000 0.330 235 G C -0.450 174.210 174.900 -0.399 0.000 1.142 235 G CA -0.677 43.852 45.100 -0.953 0.000 0.902 235 G HN 0.776 nan 8.290 nan 0.000 0.491 236 K N 0.061 120.243 120.400 -0.363 0.000 2.213 236 K HA 0.571 4.891 4.320 0.001 0.000 0.270 236 K C -0.242 176.255 176.600 -0.172 0.000 1.002 236 K CA -0.566 55.615 56.287 -0.176 0.000 0.868 236 K CB 1.308 33.746 32.500 -0.103 0.000 1.093 236 K HN 0.509 nan 8.250 nan 0.000 0.454 237 V N 0.556 120.406 119.914 -0.106 0.000 3.130 237 V HA 0.956 5.077 4.120 0.001 0.000 0.310 237 V C 0.105 176.168 176.094 -0.051 0.000 1.158 237 V CA 0.091 62.343 62.300 -0.078 0.000 1.029 237 V CB 0.918 32.709 31.823 -0.055 0.000 1.057 237 V HN 1.037 nan 8.190 nan 0.000 0.436 238 G N 1.755 110.529 108.800 -0.042 0.000 2.660 238 G HA2 0.047 4.008 3.960 0.001 0.000 0.215 238 G HA3 0.047 4.008 3.960 0.001 0.000 0.215 238 G C -0.552 174.328 174.900 -0.033 0.000 1.345 238 G CA 0.087 45.171 45.100 -0.028 0.000 0.877 238 G HN 2.105 nan 8.290 nan 0.000 0.549 239 M N 1.447 121.037 119.600 -0.017 0.000 2.151 239 M HA 0.570 5.051 4.480 0.001 0.000 0.349 239 M C 0.063 176.352 176.300 -0.019 0.000 1.284 239 M CA -0.032 55.259 55.300 -0.015 0.000 1.173 239 M CB 0.442 33.049 32.600 0.011 0.000 1.469 239 M HN 0.543 nan 8.290 nan 0.000 0.439 240 E N 4.298 124.462 120.200 -0.059 0.000 2.114 240 E HA 0.181 4.532 4.350 0.001 0.000 0.266 240 E C -0.647 175.904 176.600 -0.082 0.000 0.896 240 E CA -0.105 56.265 56.400 -0.050 0.000 0.750 240 E CB 0.580 30.242 29.700 -0.064 0.000 1.121 240 E HN 0.674 nan 8.360 nan 0.000 0.413 241 E N 2.980 123.196 120.200 0.027 0.000 2.389 241 E HA -0.251 4.100 4.350 0.001 0.000 0.243 241 E C 0.549 177.199 176.600 0.084 0.000 1.154 241 E CA 1.069 57.534 56.400 0.110 0.000 0.723 241 E CB -1.758 28.059 29.700 0.196 0.000 1.261 241 E HN 1.087 nan 8.360 nan 0.000 0.390 242 G N -0.978 107.880 108.800 0.097 0.000 2.168 242 G HA2 -0.391 3.569 3.960 0.001 0.000 0.263 242 G HA3 -0.391 3.569 3.960 0.001 0.000 0.263 242 G C 0.389 175.396 174.900 0.178 0.000 0.977 242 G CA 0.467 45.695 45.100 0.213 0.000 0.659 242 G HN 0.791 nan 8.290 nan 0.000 0.533 243 C N 0.956 120.116 119.300 -0.233 0.000 2.298 243 C HA 0.806 5.267 4.460 0.001 0.000 0.323 243 C C 0.647 175.551 174.990 -0.144 0.000 1.284 243 C CA -1.018 57.792 59.018 -0.346 0.000 1.577 243 C CB 0.155 27.282 27.740 -1.021 0.000 2.249 243 C HN 0.597 nan 8.230 nan 0.000 0.497 244 M N 7.278 126.864 119.600 -0.024 0.000 2.194 244 M HA 0.439 4.920 4.480 0.001 0.000 0.347 244 M C -0.993 175.287 176.300 -0.033 0.000 1.439 244 M CA 0.165 55.456 55.300 -0.015 0.000 1.131 244 M CB -0.058 32.557 32.600 0.024 0.000 1.733 244 M HN 0.619 nan 8.290 nan 0.000 0.467 245 L N 5.709 126.896 121.223 -0.060 0.000 2.289 245 L HA 0.407 4.748 4.340 0.001 0.000 0.285 245 L C -0.263 176.586 176.870 -0.036 0.000 1.049 245 L CA -1.224 53.576 54.840 -0.067 0.000 0.804 245 L CB 1.176 43.166 42.059 -0.115 0.000 1.195 245 L HN 0.627 nan 8.230 nan 0.000 0.428 246 L N 2.594 123.810 121.223 -0.011 0.000 2.559 246 L HA 0.153 4.494 4.340 0.001 0.000 0.282 246 L C 0.796 177.676 176.870 0.016 0.000 1.232 246 L CA 0.879 55.711 54.840 -0.013 0.000 0.885 246 L CB 0.671 42.712 42.059 -0.030 0.000 1.131 246 L HN 0.685 nan 8.230 nan 0.000 0.498 247 G N 1.973 110.745 108.800 -0.046 0.000 3.182 247 G HA2 0.173 4.134 3.960 0.001 0.000 0.167 247 G HA3 0.173 4.134 3.960 0.001 0.000 0.167 247 G C -0.241 174.749 174.900 0.150 0.000 1.537 247 G CA 0.000 45.108 45.100 0.013 0.000 1.046 247 G HN 0.941 nan 8.290 nan 0.000 0.580 248 H N -0.936 118.230 119.070 0.160 0.000 2.756 248 H HA -0.137 4.419 4.556 0.001 0.000 0.315 248 H C 0.002 175.567 175.328 0.396 0.000 1.210 248 H CA -0.169 56.020 56.048 0.235 0.000 1.150 248 H CB -1.478 28.430 29.762 0.244 0.000 1.463 248 H HN 0.271 nan 8.280 nan 0.000 0.427 249 S N 0.575 116.537 115.700 0.437 0.000 2.562 249 S HA 0.345 4.816 4.470 0.001 0.000 0.281 249 S C 0.705 175.499 174.600 0.324 0.000 1.333 249 S CA 0.127 58.578 58.200 0.417 0.000 1.052 249 S CB 1.156 64.508 63.200 0.254 0.000 0.884 249 S HN 0.591 nan 8.310 nan 0.000 0.506 250 C N 1.537 121.022 119.300 0.308 0.000 3.288 250 C HA 0.788 5.248 4.460 0.001 0.000 0.318 250 C C -1.078 174.036 174.990 0.206 0.000 1.356 250 C CA -1.146 57.999 59.018 0.212 0.000 1.359 250 C CB -0.164 27.669 27.740 0.155 0.000 1.688 250 C HN 0.759 nan 8.230 nan 0.000 0.467 251 I N 1.364 122.039 120.570 0.174 0.000 2.509 251 I HA 0.700 4.871 4.170 0.001 0.000 0.293 251 I C -0.695 175.540 176.117 0.196 0.000 1.020 251 I CA -0.702 60.720 61.300 0.203 0.000 1.088 251 I CB 2.060 40.173 38.000 0.188 0.000 1.267 251 I HN 0.594 nan 8.210 nan 0.000 0.430 252 V N 4.237 124.290 119.914 0.233 0.000 2.656 252 V HA 0.662 4.783 4.120 0.001 0.000 0.307 252 V C 0.276 176.471 176.094 0.167 0.000 1.051 252 V CA -0.705 61.685 62.300 0.150 0.000 0.893 252 V CB 1.754 33.623 31.823 0.077 0.000 0.999 252 V HN 0.860 nan 8.190 nan 0.000 0.426 253 A N 5.473 128.278 122.820 -0.025 0.000 2.313 253 A HA 0.633 4.954 4.320 0.001 0.000 0.261 253 A C -1.615 175.668 177.584 -0.503 0.000 1.090 253 A CA -1.326 50.416 52.037 -0.492 0.000 0.807 253 A CB 0.098 18.855 19.000 -0.405 0.000 1.055 253 A HN 0.692 nan 8.150 nan 0.000 0.492 254 P HA -0.106 nan 4.420 nan 0.000 0.226 254 P C 1.244 178.440 177.300 -0.174 0.000 1.146 254 P CA 1.872 64.707 63.100 -0.442 0.000 0.773 254 P CB -0.146 31.240 31.700 -0.524 0.000 0.772 255 T N -5.727 108.722 114.554 -0.175 0.000 3.067 255 T HA 0.270 4.620 4.350 0.001 0.000 0.261 255 T C 1.689 176.374 174.700 -0.025 0.000 1.110 255 T CA 0.800 62.880 62.100 -0.034 0.000 1.113 255 T CB -0.592 68.214 68.868 -0.102 0.000 0.917 255 T HN 0.221 nan 8.240 nan 0.000 0.499 256 G N 1.122 109.874 108.800 -0.080 0.000 2.213 256 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 256 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 256 G C -0.185 174.639 174.900 -0.126 0.000 0.992 256 G CA -0.199 44.834 45.100 -0.112 0.000 0.632 256 G HN 0.611 nan 8.290 nan 0.000 0.511 257 E N 0.511 120.642 120.200 -0.114 0.000 2.376 257 E HA 0.389 4.739 4.350 0.001 0.000 0.266 257 E C 0.517 177.091 176.600 -0.043 0.000 1.009 257 E CA -0.115 56.236 56.400 -0.082 0.000 0.902 257 E CB 0.875 30.534 29.700 -0.069 0.000 0.972 257 E HN 0.431 nan 8.360 nan 0.000 0.439 258 I N 3.899 124.449 120.570 -0.033 0.000 2.396 258 I HA -0.047 4.123 4.170 0.001 0.000 0.289 258 I C 1.230 177.367 176.117 0.033 0.000 1.056 258 I CA -0.092 61.208 61.300 0.001 0.000 1.365 258 I CB 0.703 38.688 38.000 -0.026 0.000 1.407 258 I HN 0.461 nan 8.210 nan 0.000 0.509 259 V N 3.007 122.970 119.914 0.081 0.000 3.621 259 V HA 0.572 4.693 4.120 0.001 0.000 0.263 259 V C 0.600 176.749 176.094 0.091 0.000 1.272 259 V CA 0.254 62.614 62.300 0.099 0.000 1.080 259 V CB 0.188 32.112 31.823 0.168 0.000 0.816 259 V HN 0.680 nan 8.190 nan 0.000 0.451 260 A N 0.600 123.476 122.820 0.093 0.000 2.515 260 A HA 0.885 5.206 4.320 0.001 0.000 0.298 260 A C -1.671 175.966 177.584 0.088 0.000 1.059 260 A CA -0.541 51.548 52.037 0.086 0.000 0.698 260 A CB 2.403 21.459 19.000 0.094 0.000 1.289 260 A HN 0.657 nan 8.150 nan 0.000 0.404 261 L N 1.274 122.547 121.223 0.083 0.000 2.482 261 L HA 0.735 5.076 4.340 0.001 0.000 0.263 261 L C 0.160 177.103 176.870 0.122 0.000 0.957 261 L CA 0.183 55.081 54.840 0.097 0.000 0.836 261 L CB 2.364 44.444 42.059 0.035 0.000 1.324 261 L HN 0.961 nan 8.230 nan 0.000 0.406 262 T N -0.528 114.128 114.554 0.170 0.000 2.909 262 T HA 0.473 4.823 4.350 0.001 0.000 0.289 262 T C 0.761 175.567 174.700 0.178 0.000 1.005 262 T CA 0.200 62.393 62.100 0.155 0.000 1.084 262 T CB 1.074 70.034 68.868 0.153 0.000 0.975 262 T HN 0.796 nan 8.240 nan 0.000 0.509 263 T N -2.104 112.526 114.554 0.126 0.000 3.010 263 T HA 0.252 4.602 4.350 0.001 0.000 0.257 263 T C 0.982 175.729 174.700 0.079 0.000 1.020 263 T CA 0.185 62.356 62.100 0.119 0.000 0.938 263 T CB -0.188 68.738 68.868 0.096 0.000 1.049 263 T HN 0.928 nan 8.240 nan 0.000 0.522 264 T N -0.177 114.416 114.554 0.066 0.000 2.937 264 T HA 0.687 5.037 4.350 0.001 0.000 0.283 264 T C 0.172 174.890 174.700 0.030 0.000 1.012 264 T CA -1.074 61.051 62.100 0.042 0.000 0.997 264 T CB 1.357 70.247 68.868 0.037 0.000 1.136 264 T HN 0.122 nan 8.240 nan 0.000 0.551 265 L N 0.818 122.050 121.223 0.016 0.000 3.094 265 L HA 0.458 4.799 4.340 0.001 0.000 0.254 265 L C 0.115 176.987 176.870 0.004 0.000 1.298 265 L CA -0.255 54.587 54.840 0.003 0.000 1.050 265 L CB -0.266 41.789 42.059 -0.006 0.000 1.420 265 L HN 0.736 nan 8.230 nan 0.000 0.548 266 E N -1.266 118.941 120.200 0.011 0.000 2.440 266 E HA 0.286 4.637 4.350 0.001 0.000 0.263 266 E C -1.107 175.501 176.600 0.014 0.000 0.938 266 E CA -1.048 55.358 56.400 0.010 0.000 0.831 266 E CB 1.109 30.817 29.700 0.013 0.000 1.456 266 E HN -0.073 nan 8.360 nan 0.000 0.427 267 D N 1.883 122.289 120.400 0.011 0.000 2.472 267 D HA 0.050 4.691 4.640 0.001 0.000 0.248 267 D C -0.664 175.654 176.300 0.030 0.000 1.174 267 D CA 1.033 55.043 54.000 0.016 0.000 0.883 267 D CB 0.349 41.151 40.800 0.004 0.000 1.149 267 D HN 0.239 nan 8.370 nan 0.000 0.488 268 E N 1.392 121.619 120.200 0.046 0.000 2.287 268 E HA 0.282 4.633 4.350 0.001 0.000 0.274 268 E C -1.547 175.093 176.600 0.066 0.000 0.896 268 E CA -0.678 55.754 56.400 0.053 0.000 0.788 268 E CB 1.529 31.264 29.700 0.057 0.000 1.244 268 E HN 0.068 nan 8.360 nan 0.000 0.408 269 V N 6.177 126.126 119.914 0.058 0.000 2.385 269 V HA 0.349 4.469 4.120 0.001 0.000 0.269 269 V C 0.488 176.614 176.094 0.053 0.000 1.043 269 V CA -0.444 61.890 62.300 0.056 0.000 0.906 269 V CB 0.355 32.204 31.823 0.044 0.000 0.995 269 V HN 0.502 nan 8.190 nan 0.000 0.467 270 I N 2.742 123.349 120.570 0.061 0.000 2.607 270 I HA 0.950 5.120 4.170 0.001 0.000 0.305 270 I C 0.115 176.262 176.117 0.050 0.000 0.995 270 I CA -0.289 61.047 61.300 0.061 0.000 1.148 270 I CB 2.348 40.398 38.000 0.082 0.000 1.323 270 I HN 0.636 nan 8.210 nan 0.000 0.461 271 T N 1.784 116.364 114.554 0.043 0.000 2.901 271 T HA 0.904 5.255 4.350 0.001 0.000 0.293 271 T C -0.711 174.009 174.700 0.033 0.000 1.084 271 T CA -0.671 61.447 62.100 0.030 0.000 1.008 271 T CB 1.906 70.783 68.868 0.015 0.000 1.170 271 T HN 1.260 nan 8.240 nan 0.000 0.509 272 A N 0.649 123.476 122.820 0.012 0.000 2.574 272 A HA 0.880 5.200 4.320 0.001 0.000 0.297 272 A C -0.387 177.155 177.584 -0.068 0.000 1.062 272 A CA -0.672 51.369 52.037 0.007 0.000 0.686 272 A CB 1.189 20.225 19.000 0.059 0.000 1.285 272 A HN 1.655 nan 8.150 nan 0.000 0.403 273 A N 1.680 124.463 122.820 -0.062 0.000 2.320 273 A HA 0.610 4.931 4.320 0.001 0.000 0.287 273 A C -0.535 176.884 177.584 -0.275 0.000 1.181 273 A CA -0.222 51.746 52.037 -0.116 0.000 0.831 273 A CB 0.230 19.207 19.000 -0.039 0.000 1.102 273 A HN 1.066 nan 8.150 nan 0.000 0.513 274 L N 3.245 124.209 121.223 -0.431 0.000 2.319 274 L HA 0.408 4.749 4.340 0.001 0.000 0.281 274 L C -1.215 175.356 176.870 -0.498 0.000 1.005 274 L CA -0.229 54.066 54.840 -0.908 0.000 0.828 274 L CB 1.464 43.033 42.059 -0.816 0.000 1.227 274 L HN 0.767 nan 8.230 nan 0.000 0.415 275 D N 4.563 124.819 120.400 -0.241 0.000 2.427 275 D HA 0.222 4.863 4.640 0.001 0.000 0.226 275 D C 1.151 177.613 176.300 0.270 0.000 1.076 275 D CA -0.331 53.728 54.000 0.098 0.000 0.849 275 D CB 1.053 41.993 40.800 0.233 0.000 1.052 275 D HN 0.499 nan 8.370 nan 0.000 0.515 276 L N 2.335 123.621 121.223 0.105 0.000 2.353 276 L HA -0.056 4.285 4.340 0.001 0.000 0.220 276 L C 1.236 178.224 176.870 0.197 0.000 1.133 276 L CA 0.775 55.715 54.840 0.166 0.000 0.798 276 L CB 0.043 42.128 42.059 0.044 0.000 0.922 276 L HN 0.345 nan 8.230 nan 0.000 0.445 277 D N -0.594 119.902 120.400 0.160 0.000 2.339 277 D HA -0.050 4.591 4.640 0.001 0.000 0.217 277 D C 2.063 178.441 176.300 0.130 0.000 1.050 277 D CA 0.190 54.260 54.000 0.117 0.000 0.856 277 D CB 0.277 41.124 40.800 0.078 0.000 0.922 277 D HN 0.123 nan 8.370 nan 0.000 0.518 278 R N 0.622 121.250 120.500 0.213 0.000 2.120 278 R HA -0.101 4.240 4.340 0.001 0.000 0.234 278 R C 1.976 178.289 176.300 0.021 0.000 1.123 278 R CA 1.033 57.217 56.100 0.139 0.000 0.975 278 R CB -0.588 29.853 30.300 0.235 0.000 0.866 278 R HN 0.098 nan 8.270 nan 0.000 0.446 279 C N -0.026 119.298 119.300 0.041 0.000 2.403 279 C HA -0.104 4.356 4.460 0.001 0.000 0.279 279 C C 2.237 177.209 174.990 -0.030 0.000 1.269 279 C CA 0.938 59.938 59.018 -0.031 0.000 1.774 279 C CB -1.054 26.700 27.740 0.024 0.000 1.993 279 C HN 0.494 nan 8.230 nan 0.000 0.496 280 R N 0.895 121.396 120.500 0.002 0.000 2.293 280 R HA -0.088 4.253 4.340 0.001 0.000 0.219 280 R C 1.907 178.245 176.300 0.064 0.000 1.091 280 R CA 0.813 56.908 56.100 -0.007 0.000 1.004 280 R CB -0.310 29.991 30.300 0.002 0.000 0.865 280 R HN 0.680 nan 8.270 nan 0.000 0.469 281 E N 0.091 120.335 120.200 0.073 0.000 2.150 281 E HA -0.133 4.218 4.350 0.001 0.000 0.193 281 E C 1.403 178.070 176.600 0.111 0.000 0.985 281 E CA 0.733 57.206 56.400 0.122 0.000 0.814 281 E CB 0.171 29.877 29.700 0.010 0.000 0.752 281 E HN 0.220 nan 8.360 nan 0.000 0.466 282 L N -0.180 121.053 121.223 0.017 0.000 2.269 282 L HA 0.076 4.417 4.340 0.001 0.000 0.200 282 L C 2.111 178.964 176.870 -0.029 0.000 1.069 282 L CA 0.761 55.575 54.840 -0.043 0.000 0.804 282 L CB -0.798 41.245 42.059 -0.026 0.000 0.987 282 L HN 0.021 nan 8.230 nan 0.000 0.468 283 R N 0.720 121.174 120.500 -0.076 0.000 2.276 283 R HA -0.004 4.336 4.340 0.001 0.000 0.203 283 R C 0.999 177.188 176.300 -0.184 0.000 1.017 283 R CA 0.406 56.399 56.100 -0.178 0.000 1.010 283 R CB 0.009 30.164 30.300 -0.242 0.000 0.900 283 R HN 0.482 nan 8.270 nan 0.000 0.469 284 E N -0.626 119.441 120.200 -0.221 0.000 2.499 284 E HA 0.084 4.435 4.350 0.001 0.000 0.199 284 E C 0.093 176.279 176.600 -0.689 0.000 1.016 284 E CA -0.072 56.082 56.400 -0.410 0.000 0.933 284 E CB 0.450 29.872 29.700 -0.463 0.000 1.050 284 E HN 0.313 nan 8.360 nan 0.000 0.462 285 H N -0.878 118.190 119.070 -0.002 0.000 5.330 285 H HA 0.125 4.682 4.556 0.001 0.000 0.097 285 H C 1.505 176.861 175.328 0.047 0.000 1.317 285 H CA -0.387 55.670 56.048 0.014 0.000 0.243 285 H CB -0.421 29.313 29.762 -0.047 0.000 1.686 285 H HN -0.028 nan 8.280 nan 0.000 0.125 286 I N 0.804 121.377 120.570 0.005 0.000 2.286 286 I HA -0.153 4.018 4.170 0.001 0.000 0.248 286 I C 0.389 176.394 176.117 -0.187 0.000 1.115 286 I CA 1.523 62.667 61.300 -0.261 0.000 1.392 286 I CB -0.005 37.658 38.000 -0.562 0.000 1.065 286 I HN 0.117 nan 8.210 nan 0.000 0.418 287 F N 0.791 120.779 119.950 0.064 0.000 2.983 287 F HA 0.232 4.760 4.527 0.001 0.000 0.307 287 F C 0.493 176.362 175.800 0.115 0.000 1.218 287 F CA -0.823 57.254 58.000 0.129 0.000 1.323 287 F CB -0.255 38.757 39.000 0.020 0.000 0.989 287 F HN 0.011 nan 8.300 nan 0.000 0.509 288 N N 1.557 120.469 118.700 0.353 0.000 2.400 288 N HA -0.079 4.661 4.740 0.001 0.000 0.278 288 N C 0.941 176.628 175.510 0.295 0.000 1.247 288 N CA 0.302 53.446 53.050 0.158 0.000 0.970 288 N CB 0.084 38.582 38.487 0.019 0.000 1.312 288 N HN 0.122 nan 8.380 nan 0.000 0.488 289 F N 2.775 122.772 119.950 0.078 0.000 2.102 289 F HA -0.141 4.386 4.527 0.001 0.000 0.298 289 F C 2.251 178.063 175.800 0.020 0.000 1.105 289 F CA 0.981 59.023 58.000 0.070 0.000 1.239 289 F CB -0.648 38.380 39.000 0.047 0.000 0.991 289 F HN 0.520 nan 8.300 nan 0.000 0.474 290 K N 0.321 120.825 120.400 0.173 0.000 2.147 290 K HA -0.110 4.211 4.320 0.001 0.000 0.205 290 K C 2.010 178.596 176.600 -0.023 0.000 1.049 290 K CA 1.289 57.609 56.287 0.055 0.000 0.936 290 K CB -0.154 32.356 32.500 0.016 0.000 0.722 290 K HN 0.152 nan 8.250 nan 0.000 0.446 291 A N -0.634 122.113 122.820 -0.122 0.000 2.081 291 A HA 0.000 4.321 4.320 0.001 0.000 0.214 291 A C 1.050 178.438 177.584 -0.326 0.000 1.158 291 A CA 0.990 52.823 52.037 -0.341 0.000 0.724 291 A CB -0.236 18.373 19.000 -0.653 0.000 0.826 291 A HN 0.519 nan 8.150 nan 0.000 0.463 292 H N -2.424 116.719 119.070 0.122 0.000 2.916 292 H HA 0.265 4.822 4.556 0.001 0.000 0.229 292 H C 0.568 175.966 175.328 0.117 0.000 0.917 292 H CA -0.669 55.455 56.048 0.127 0.000 1.048 292 H CB 0.424 30.290 29.762 0.174 0.000 1.417 292 H HN 0.154 nan 8.280 nan 0.000 0.445 293 R N 2.004 122.637 120.500 0.222 0.000 2.679 293 R HA 0.052 4.393 4.340 0.001 0.000 0.268 293 R C -0.309 176.007 176.300 0.026 0.000 1.044 293 R CA 0.381 56.562 56.100 0.134 0.000 1.105 293 R CB 0.459 30.761 30.300 0.003 0.000 0.989 293 R HN 0.281 nan 8.270 nan 0.000 0.447 294 Q N 3.133 122.865 119.800 -0.114 0.000 2.943 294 Q HA 0.175 4.516 4.340 0.001 0.000 0.327 294 Q C -2.084 173.314 176.000 -1.004 0.000 0.937 294 Q CA -1.651 53.956 55.803 -0.326 0.000 0.914 294 Q CB 1.504 30.244 28.738 0.002 0.000 1.339 294 Q HN 0.449 nan 8.270 nan 0.000 0.417 295 P HA -0.239 nan 4.420 nan 0.000 0.218 295 P C 1.541 178.532 177.300 -0.514 0.000 1.148 295 P CA 1.358 64.013 63.100 -0.741 0.000 0.822 295 P CB 0.279 31.845 31.700 -0.223 0.000 0.784 296 Q N -0.292 119.237 119.800 -0.451 0.000 2.197 296 Q HA -0.224 4.117 4.340 0.001 0.000 0.207 296 Q C 0.747 176.484 176.000 -0.439 0.000 0.984 296 Q CA 1.909 57.460 55.803 -0.419 0.000 0.869 296 Q CB -1.723 26.718 28.738 -0.496 0.000 0.906 296 Q HN 0.484 nan 8.270 nan 0.000 0.426 297 H N -1.175 117.718 119.070 -0.296 0.000 2.519 297 H HA 0.234 4.791 4.556 0.001 0.000 0.289 297 H C 0.167 175.526 175.328 0.053 0.000 1.040 297 H CA -0.094 55.875 56.048 -0.131 0.000 1.165 297 H CB 0.093 29.797 29.762 -0.098 0.000 1.462 297 H HN 0.323 nan 8.280 nan 0.000 0.555 298 Y N -1.503 118.830 120.300 0.054 0.000 2.481 298 Y HA 0.184 4.735 4.550 0.001 0.000 0.247 298 Y C 2.325 178.240 175.900 0.025 0.000 1.151 298 Y CA -0.429 57.689 58.100 0.030 0.000 1.238 298 Y CB 0.840 39.298 38.460 -0.004 0.000 1.179 298 Y HN 0.315 nan 8.280 nan 0.000 0.524 299 G N 1.358 110.245 108.800 0.145 0.000 2.545 299 G HA2 -0.340 3.621 3.960 0.001 0.000 0.222 299 G HA3 -0.340 3.621 3.960 0.001 0.000 0.222 299 G C 1.508 176.469 174.900 0.102 0.000 1.126 299 G CA 1.123 46.281 45.100 0.096 0.000 0.754 299 G HN 0.356 nan 8.290 nan 0.000 0.583 300 L N 0.688 121.972 121.223 0.102 0.000 2.261 300 L HA 0.074 4.414 4.340 0.001 0.000 0.216 300 L C 2.532 179.460 176.870 0.098 0.000 1.114 300 L CA 1.098 55.991 54.840 0.089 0.000 0.777 300 L CB -0.224 41.883 42.059 0.079 0.000 0.910 300 L HN 0.312 nan 8.230 nan 0.000 0.440 301 I N -1.718 118.913 120.570 0.102 0.000 2.394 301 I HA -0.294 3.877 4.170 0.001 0.000 0.251 301 I C 1.668 177.852 176.117 0.110 0.000 1.136 301 I CA 0.939 62.292 61.300 0.088 0.000 1.425 301 I CB -0.291 37.743 38.000 0.058 0.000 1.079 301 I HN 0.333 nan 8.210 nan 0.000 0.425 302 C N 0.135 119.513 119.300 0.131 0.000 2.906 302 C HA 0.179 4.640 4.460 0.001 0.000 0.274 302 C C 1.017 176.170 174.990 0.270 0.000 1.257 302 C CA -0.683 58.438 59.018 0.171 0.000 1.695 302 C CB -1.316 26.514 27.740 0.150 0.000 1.958 302 C HN 0.325 nan 8.230 nan 0.000 0.619 303 E N 1.312 121.633 120.200 0.202 0.000 2.414 303 E HA 0.362 4.713 4.350 0.001 0.000 0.263 303 E C -0.416 176.366 176.600 0.303 0.000 1.000 303 E CA 0.524 57.030 56.400 0.176 0.000 0.914 303 E CB 0.455 30.209 29.700 0.090 0.000 0.948 303 E HN 0.565 nan 8.360 nan 0.000 0.444 304 F N 0.000 119.967 119.950 0.028 0.000 2.286 304 F HA 0.000 4.528 4.527 0.001 0.000 0.279 304 F CA 0.000 58.016 58.000 0.026 0.000 1.383 304 F CB 0.000 39.015 39.000 0.025 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574