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 1xo2_1_A DATA FIRST_RESID 9 DATA SEQUENCE NRAKIDSTTM KDPRVLNNLK LRELLLPKFT SLWEIQTEVT VDNRTILLTW DATA SEQUENCE MHLLCESFEL DKSVFPLSVS ILDRYLCKKQ GTKKTLQKIG AACVLIGSKI DATA SEQUENCE RTVKPMTVSK LTYLSXXXFT NLELINQEKD ILEALKWDTE AVLATDFLIP DATA SEQUENCE LCNALKIPED LWPQLYEAAS TTICKALIQP NIALLSPGLI CAGGLLTTIE DATA SEQUENCE TDNTNCRPWT CYLEDLSSIL NFSTNTVRTV KDQVSEAFSL YDLEIL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.511 175.510 0.002 0.000 1.280 9 N CA 0.000 53.053 53.050 0.005 0.000 0.885 9 N CB 0.000 38.492 38.487 0.008 0.000 1.341 10 R N 1.302 121.801 120.500 -0.000 0.000 2.248 10 R HA 0.583 4.923 4.340 0.000 0.000 0.337 10 R C -0.174 176.122 176.300 -0.006 0.000 1.085 10 R CA -0.264 55.834 56.100 -0.004 0.000 0.934 10 R CB 0.385 30.682 30.300 -0.004 0.000 1.034 10 R HN 0.776 nan 8.270 nan 0.000 0.465 11 A N 2.576 125.391 122.820 -0.008 0.000 2.371 11 A HA 0.463 4.783 4.320 0.000 0.000 0.257 11 A C 0.410 177.981 177.584 -0.023 0.000 1.089 11 A CA -0.464 51.564 52.037 -0.015 0.000 0.794 11 A CB 0.291 19.282 19.000 -0.015 0.000 1.029 11 A HN 0.689 nan 8.150 nan 0.000 0.488 12 K N 0.216 120.597 120.400 -0.032 0.000 2.249 12 K HA 0.620 4.940 4.320 0.000 0.000 0.280 12 K C 0.164 176.738 176.600 -0.044 0.000 1.033 12 K CA 0.272 56.538 56.287 -0.035 0.000 0.946 12 K CB -0.206 32.272 32.500 -0.036 0.000 1.005 12 K HN 1.970 nan 8.250 nan 0.000 0.469 13 I N 0.516 121.069 120.570 -0.029 0.000 4.011 13 I HA 0.557 4.727 4.170 0.000 0.000 0.258 13 I C 0.092 176.207 176.117 -0.002 0.000 1.393 13 I CA -0.891 60.397 61.300 -0.020 0.000 1.045 13 I CB 0.314 38.304 38.000 -0.017 0.000 1.523 13 I HN 0.835 nan 8.210 nan 0.000 0.613 14 D N 1.281 121.693 120.400 0.021 0.000 2.372 14 D HA 0.480 5.120 4.640 0.000 0.000 0.243 14 D C -0.277 176.044 176.300 0.036 0.000 1.121 14 D CA 0.677 54.715 54.000 0.064 0.000 0.898 14 D CB 1.185 42.030 40.800 0.075 0.000 1.202 14 D HN 0.643 nan 8.370 nan 0.000 0.428 15 S N -0.031 115.698 115.700 0.049 0.000 2.789 15 S HA 0.226 4.696 4.470 0.000 0.000 0.286 15 S C 0.954 175.581 174.600 0.045 0.000 1.153 15 S CA -0.680 57.537 58.200 0.029 0.000 1.084 15 S CB 0.408 63.615 63.200 0.013 0.000 1.036 15 S HN 0.471 nan 8.310 nan 0.000 0.484 16 T N 0.927 115.506 114.554 0.041 0.000 2.897 16 T HA -0.142 4.209 4.350 0.000 0.000 0.271 16 T C 1.754 176.476 174.700 0.037 0.000 1.084 16 T CA 1.848 63.978 62.100 0.050 0.000 1.123 16 T CB -0.778 68.111 68.868 0.034 0.000 0.865 16 T HN 0.716 nan 8.240 nan 0.000 0.496 17 T N -1.913 112.654 114.554 0.022 0.000 3.065 17 T HA 0.297 4.647 4.350 0.000 0.000 0.252 17 T C 1.684 176.387 174.700 0.005 0.000 1.099 17 T CA -0.027 62.080 62.100 0.012 0.000 1.063 17 T CB -0.064 68.808 68.868 0.006 0.000 0.948 17 T HN 0.301 nan 8.240 nan 0.000 0.506 18 M N 1.406 121.010 119.600 0.007 0.000 2.516 18 M HA 0.277 4.758 4.480 0.000 0.000 0.259 18 M C -0.147 176.145 176.300 -0.013 0.000 1.146 18 M CA 0.778 56.074 55.300 -0.007 0.000 1.122 18 M CB 0.219 32.814 32.600 -0.008 0.000 1.341 18 M HN 0.328 nan 8.290 nan 0.000 0.478 19 K N -0.860 119.547 120.400 0.012 0.000 3.262 19 K HA 0.358 4.678 4.320 0.000 0.000 0.166 19 K C -1.250 175.385 176.600 0.057 0.000 1.091 19 K CA -0.306 55.985 56.287 0.007 0.000 0.798 19 K CB 0.740 33.237 32.500 -0.004 0.000 0.953 19 K HN -0.168 nan 8.250 nan 0.000 0.588 20 D N -0.342 120.085 120.400 0.045 0.000 2.184 20 D HA 0.038 4.678 4.640 0.000 0.000 0.508 20 D C -1.649 174.675 176.300 0.041 0.000 0.947 20 D CA 0.104 54.146 54.000 0.070 0.000 1.032 20 D CB 0.205 41.061 40.800 0.093 0.000 1.460 20 D HN 0.253 nan 8.370 nan 0.000 0.467 21 P HA 0.247 nan 4.420 nan 0.000 0.194 21 P C -0.318 176.987 177.300 0.008 0.000 1.105 21 P CA 0.715 63.824 63.100 0.014 0.000 0.797 21 P CB 0.381 32.085 31.700 0.007 0.000 0.687 22 R N -1.223 119.275 120.500 -0.003 0.000 2.583 22 R HA 0.361 4.701 4.340 0.000 0.000 0.329 22 R C 0.085 176.371 176.300 -0.023 0.000 1.166 22 R CA -0.014 56.082 56.100 -0.007 0.000 1.264 22 R CB -0.924 29.376 30.300 0.000 0.000 1.324 22 R HN -0.094 nan 8.270 nan 0.000 0.684 23 V N 0.267 120.157 119.914 -0.040 0.000 2.788 23 V HA -0.023 4.097 4.120 0.000 0.000 0.251 23 V C 2.003 178.034 176.094 -0.105 0.000 1.068 23 V CA 1.163 63.422 62.300 -0.069 0.000 1.090 23 V CB -0.210 31.567 31.823 -0.077 0.000 0.710 23 V HN 0.527 nan 8.190 nan 0.000 0.467 24 L N 0.306 121.476 121.223 -0.088 0.000 2.017 24 L HA -0.174 4.166 4.340 0.000 0.000 0.208 24 L C 2.497 179.339 176.870 -0.047 0.000 1.073 24 L CA 1.638 56.421 54.840 -0.095 0.000 0.745 24 L CB -0.422 41.621 42.059 -0.026 0.000 0.894 24 L HN 0.411 nan 8.230 nan 0.000 0.432 25 N N 0.402 119.094 118.700 -0.014 0.000 2.094 25 N HA -0.207 4.533 4.740 0.000 0.000 0.191 25 N C 1.490 176.998 175.510 -0.002 0.000 1.023 25 N CA 1.376 54.432 53.050 0.009 0.000 0.857 25 N CB -0.652 37.841 38.487 0.010 0.000 1.013 25 N HN 0.385 nan 8.380 nan 0.000 0.426 26 N N 0.801 119.483 118.700 -0.030 0.000 2.216 26 N HA -0.006 4.734 4.740 0.000 0.000 0.183 26 N C 1.930 177.407 175.510 -0.056 0.000 1.017 26 N CA 0.303 53.333 53.050 -0.035 0.000 0.861 26 N CB -0.288 38.175 38.487 -0.041 0.000 0.986 26 N HN 0.251 nan 8.380 nan 0.000 0.428 27 L N 1.121 122.265 121.223 -0.132 0.000 2.056 27 L HA -0.121 4.219 4.340 0.000 0.000 0.207 27 L C 2.242 179.093 176.870 -0.033 0.000 1.078 27 L CA 1.200 55.900 54.840 -0.233 0.000 0.749 27 L CB -0.129 41.532 42.059 -0.663 0.000 0.901 27 L HN 0.075 nan 8.230 nan 0.000 0.433 28 K N -0.592 119.848 120.400 0.067 0.000 2.057 28 K HA -0.216 4.104 4.320 0.000 0.000 0.207 28 K C 1.963 178.640 176.600 0.129 0.000 1.049 28 K CA 1.198 57.613 56.287 0.213 0.000 0.931 28 K CB -0.142 32.471 32.500 0.187 0.000 0.714 28 K HN 0.054 nan 8.250 nan 0.000 0.440 29 L N 1.072 122.335 121.223 0.067 0.000 1.988 29 L HA -0.141 4.199 4.340 0.000 0.000 0.207 29 L C 2.118 179.013 176.870 0.043 0.000 1.071 29 L CA 1.670 56.538 54.840 0.046 0.000 0.744 29 L CB -0.228 41.846 42.059 0.025 0.000 0.893 29 L HN 0.009 nan 8.230 nan 0.000 0.433 30 R N -0.765 119.754 120.500 0.030 0.000 2.200 30 R HA -0.210 4.130 4.340 0.000 0.000 0.234 30 R C 2.130 178.459 176.300 0.048 0.000 1.127 30 R CA 1.312 57.428 56.100 0.027 0.000 0.989 30 R CB -0.201 30.103 30.300 0.007 0.000 0.869 30 R HN 0.547 nan 8.270 nan 0.000 0.459 31 E N 0.502 120.752 120.200 0.084 0.000 2.031 31 E HA -0.159 4.191 4.350 0.000 0.000 0.193 31 E C 0.725 177.362 176.600 0.062 0.000 0.994 31 E CA 0.823 57.289 56.400 0.110 0.000 0.800 31 E CB 0.134 29.954 29.700 0.200 0.000 0.752 31 E HN 0.115 nan 8.360 nan 0.000 0.447 32 L N 1.930 123.187 121.223 0.056 0.000 2.855 32 L HA 0.018 4.358 4.340 0.000 0.000 0.257 32 L C 0.996 177.871 176.870 0.007 0.000 1.206 32 L CA 0.875 55.728 54.840 0.021 0.000 1.042 32 L CB -0.659 41.416 42.059 0.027 0.000 1.321 32 L HN 0.395 nan 8.230 nan 0.000 0.417 33 L N -0.716 120.514 121.223 0.012 0.000 2.858 33 L HA 0.216 4.556 4.340 0.000 0.000 0.251 33 L C 0.696 177.571 176.870 0.008 0.000 1.149 33 L CA 0.222 55.071 54.840 0.015 0.000 0.955 33 L CB 0.896 42.969 42.059 0.024 0.000 1.289 33 L HN 0.161 nan 8.230 nan 0.000 0.542 34 L N 2.107 123.323 121.223 -0.012 0.000 2.581 34 L HA 0.456 4.796 4.340 0.000 0.000 0.241 34 L C -2.258 174.559 176.870 -0.087 0.000 1.265 34 L CA -1.458 53.370 54.840 -0.020 0.000 0.954 34 L CB 0.906 42.963 42.059 -0.004 0.000 1.269 34 L HN -0.099 nan 8.230 nan 0.000 0.475 35 P HA 0.091 nan 4.420 nan 0.000 0.267 35 P C -0.056 176.983 177.300 -0.435 0.000 1.200 35 P CA 0.044 62.882 63.100 -0.437 0.000 0.772 35 P CB 1.007 32.339 31.700 -0.612 0.000 0.855 36 K N 1.363 121.461 120.400 -0.504 0.000 1.992 36 K HA -0.005 4.316 4.320 0.000 0.000 0.210 36 K C 0.516 177.050 176.600 -0.109 0.000 1.036 36 K CA 0.993 57.138 56.287 -0.236 0.000 0.946 36 K CB -0.355 32.056 32.500 -0.149 0.000 0.742 36 K HN 0.298 nan 8.250 nan 0.000 0.442 37 F N -0.572 119.394 119.950 0.027 0.000 2.640 37 F HA -0.330 4.197 4.527 0.000 0.000 0.578 37 F C 0.810 176.624 175.800 0.023 0.000 0.506 37 F CA 1.561 59.575 58.000 0.022 0.000 0.780 37 F CB -1.885 37.126 39.000 0.019 0.000 1.625 37 F HN 0.163 nan 8.300 nan 0.000 0.257 38 T N -0.419 114.248 114.554 0.189 0.000 2.908 38 T HA 0.591 4.941 4.350 0.000 0.000 0.290 38 T C -0.144 174.612 174.700 0.092 0.000 1.034 38 T CA 0.244 62.420 62.100 0.126 0.000 1.010 38 T CB 1.996 70.931 68.868 0.112 0.000 1.068 38 T HN 0.281 nan 8.240 nan 0.000 0.481 39 S N 1.649 117.399 115.700 0.083 0.000 2.600 39 S HA 0.385 4.855 4.470 0.000 0.000 0.265 39 S C 0.002 174.660 174.600 0.097 0.000 1.325 39 S CA -0.698 57.546 58.200 0.073 0.000 1.002 39 S CB 0.182 63.420 63.200 0.064 0.000 0.921 39 S HN 0.617 nan 8.310 nan 0.000 0.554 40 L N 4.194 125.466 121.223 0.081 0.000 2.562 40 L HA 0.196 4.536 4.340 0.000 0.000 0.271 40 L C -0.440 176.568 176.870 0.230 0.000 1.167 40 L CA 0.572 55.480 54.840 0.113 0.000 0.917 40 L CB -0.914 41.137 42.059 -0.014 0.000 1.187 40 L HN 0.899 nan 8.230 nan 0.000 0.482 41 W N 2.988 124.292 121.300 0.008 0.000 5.271 41 W HA -0.309 4.351 4.660 0.000 0.000 0.364 41 W C 1.668 178.187 176.519 0.001 0.000 1.342 41 W CA 1.178 58.525 57.345 0.003 0.000 0.899 41 W CB -1.938 27.527 29.460 0.009 0.000 2.450 41 W HN 0.809 nan 8.180 nan 0.000 1.508 42 E N 0.010 120.325 120.200 0.192 0.000 2.114 42 E HA -0.263 4.087 4.350 0.000 0.000 0.199 42 E C 1.885 178.531 176.600 0.077 0.000 1.008 42 E CA 1.989 58.456 56.400 0.113 0.000 0.810 42 E CB -0.174 29.576 29.700 0.084 0.000 0.739 42 E HN 0.271 nan 8.360 nan 0.000 0.456 43 I N 1.331 121.930 120.570 0.048 0.000 2.353 43 I HA -0.162 4.009 4.170 0.000 0.000 0.248 43 I C 0.576 176.693 176.117 0.000 0.000 1.119 43 I CA 0.737 62.041 61.300 0.006 0.000 1.417 43 I CB -0.271 37.708 38.000 -0.035 0.000 1.078 43 I HN 0.080 nan 8.210 nan 0.000 0.421 44 Q N 0.750 120.553 119.800 0.004 0.000 2.304 44 Q HA -0.032 4.308 4.340 0.000 0.000 0.315 44 Q C 1.144 177.170 176.000 0.042 0.000 1.075 44 Q CA 1.071 56.875 55.803 0.002 0.000 0.988 44 Q CB -0.130 28.625 28.738 0.029 0.000 1.146 44 Q HN 0.448 nan 8.270 nan 0.000 0.383 45 T N -2.057 112.509 114.554 0.021 0.000 3.084 45 T HA 0.189 4.539 4.350 0.000 0.000 0.270 45 T C 0.836 175.555 174.700 0.033 0.000 1.008 45 T CA -0.109 62.008 62.100 0.028 0.000 0.900 45 T CB 0.405 69.280 68.868 0.011 0.000 1.084 45 T HN 0.651 nan 8.240 nan 0.000 0.538 46 E N 0.852 121.077 120.200 0.040 0.000 2.568 46 E HA 0.202 4.552 4.350 0.000 0.000 0.220 46 E C -0.121 176.522 176.600 0.072 0.000 0.869 46 E CA 0.033 56.458 56.400 0.043 0.000 1.268 46 E CB 1.347 31.061 29.700 0.023 0.000 1.252 46 E HN 0.453 nan 8.360 nan 0.000 0.606 47 V N 0.982 120.964 119.914 0.113 0.000 2.581 47 V HA 0.625 4.745 4.120 0.000 0.000 0.303 47 V C 0.269 176.518 176.094 0.258 0.000 1.041 47 V CA -0.473 61.946 62.300 0.199 0.000 0.907 47 V CB 1.103 33.085 31.823 0.264 0.000 0.994 47 V HN 0.187 nan 8.190 nan 0.000 0.442 48 T N 0.212 114.889 114.554 0.206 0.000 2.876 48 T HA 0.541 4.891 4.350 0.000 0.000 0.277 48 T C 1.002 175.705 174.700 0.006 0.000 0.997 48 T CA -0.091 62.081 62.100 0.120 0.000 0.966 48 T CB 1.433 70.331 68.868 0.050 0.000 1.312 48 T HN 0.392 nan 8.240 nan 0.000 0.598 49 V N 0.826 120.678 119.914 -0.103 0.000 2.453 49 V HA -0.057 4.063 4.120 0.000 0.000 0.247 49 V C 2.190 178.150 176.094 -0.223 0.000 1.048 49 V CA 1.881 64.013 62.300 -0.279 0.000 1.049 49 V CB -1.125 30.584 31.823 -0.191 0.000 0.672 49 V HN 0.838 nan 8.190 nan 0.000 0.457 50 D N 0.380 120.718 120.400 -0.103 0.000 2.218 50 D HA -0.143 4.497 4.640 0.000 0.000 0.204 50 D C 1.974 178.250 176.300 -0.041 0.000 0.976 50 D CA 1.265 55.227 54.000 -0.064 0.000 0.853 50 D CB -0.388 40.394 40.800 -0.029 0.000 0.939 50 D HN 0.542 nan 8.370 nan 0.000 0.481 51 N N -0.068 118.621 118.700 -0.018 0.000 2.188 51 N HA -0.111 4.629 4.740 0.000 0.000 0.184 51 N C 1.783 177.323 175.510 0.051 0.000 1.018 51 N CA 0.377 53.464 53.050 0.063 0.000 0.858 51 N CB 0.125 38.716 38.487 0.173 0.000 0.989 51 N HN 0.042 nan 8.380 nan 0.000 0.426 52 R N 0.736 121.125 120.500 -0.184 0.000 2.070 52 R HA -0.091 4.249 4.340 0.000 0.000 0.233 52 R C 1.737 177.992 176.300 -0.074 0.000 1.137 52 R CA 1.796 57.713 56.100 -0.305 0.000 0.945 52 R CB -0.419 29.262 30.300 -1.032 0.000 0.845 52 R HN 0.098 nan 8.270 nan 0.000 0.430 53 T N 1.300 115.795 114.554 -0.099 0.000 2.737 53 T HA -0.173 4.178 4.350 0.000 0.000 0.269 53 T C 1.806 176.547 174.700 0.068 0.000 1.040 53 T CA 1.737 63.832 62.100 -0.008 0.000 1.142 53 T CB -0.170 68.680 68.868 -0.030 0.000 0.861 53 T HN 0.231 nan 8.240 nan 0.000 0.456 54 I N 0.217 120.828 120.570 0.068 0.000 2.162 54 I HA -0.095 4.075 4.170 0.000 0.000 0.238 54 I C 2.331 178.567 176.117 0.197 0.000 1.076 54 I CA 0.770 62.134 61.300 0.107 0.000 1.353 54 I CB -0.379 37.665 38.000 0.074 0.000 1.063 54 I HN 0.153 nan 8.210 nan 0.000 0.408 55 L N 0.856 122.212 121.223 0.220 0.000 2.043 55 L HA -0.227 4.113 4.340 0.000 0.000 0.212 55 L C 2.269 179.382 176.870 0.405 0.000 1.075 55 L CA 1.913 56.953 54.840 0.334 0.000 0.752 55 L CB -0.498 41.766 42.059 0.341 0.000 0.891 55 L HN 0.165 nan 8.230 nan 0.000 0.432 56 L N -1.371 120.048 121.223 0.327 0.000 2.201 56 L HA -0.171 4.169 4.340 0.000 0.000 0.212 56 L C 2.235 179.369 176.870 0.440 0.000 1.105 56 L CA 1.498 56.580 54.840 0.402 0.000 0.775 56 L CB -0.861 41.393 42.059 0.326 0.000 0.913 56 L HN 0.308 nan 8.230 nan 0.000 0.440 57 T N -1.629 113.122 114.554 0.329 0.000 2.904 57 T HA -0.203 4.147 4.350 0.000 0.000 0.267 57 T C 1.318 176.222 174.700 0.340 0.000 1.059 57 T CA 0.979 63.253 62.100 0.290 0.000 1.137 57 T CB -0.235 68.758 68.868 0.209 0.000 0.879 57 T HN 0.498 nan 8.240 nan 0.000 0.467 58 W N 1.428 122.844 121.300 0.194 0.000 2.453 58 W HA 0.156 4.816 4.660 0.000 0.000 0.289 58 W C 1.920 178.576 176.519 0.228 0.000 1.215 58 W CA 0.500 57.955 57.345 0.182 0.000 1.297 58 W CB -0.372 29.182 29.460 0.157 0.000 1.113 58 W HN 0.136 nan 8.180 nan 0.000 0.551 59 M N -0.890 118.815 119.600 0.175 0.000 2.132 59 M HA -0.195 4.285 4.480 0.000 0.000 0.263 59 M C 2.180 178.565 176.300 0.142 0.000 1.065 59 M CA 2.231 57.575 55.300 0.074 0.000 1.122 59 M CB -1.067 31.740 32.600 0.345 0.000 1.365 59 M HN 0.119 nan 8.290 nan 0.000 0.411 60 H N 0.195 119.265 119.070 -0.000 0.000 2.387 60 H HA -0.185 4.371 4.556 0.000 0.000 0.299 60 H C 1.854 176.997 175.328 -0.309 0.000 1.099 60 H CA 1.682 57.317 56.048 -0.688 0.000 1.315 60 H CB 0.132 29.358 29.762 -0.893 0.000 1.380 60 H HN 0.213 nan 8.280 nan 0.000 0.513 61 L N -0.381 120.871 121.223 0.048 0.000 2.093 61 L HA -0.096 4.245 4.340 0.000 0.000 0.208 61 L C 1.889 178.726 176.870 -0.055 0.000 1.085 61 L CA 1.062 55.932 54.840 0.049 0.000 0.755 61 L CB -0.552 41.576 42.059 0.114 0.000 0.904 61 L HN 0.303 nan 8.230 nan 0.000 0.435 62 L N -0.809 120.326 121.223 -0.148 0.000 2.017 62 L HA -0.223 4.117 4.340 0.000 0.000 0.208 62 L C 2.605 179.530 176.870 0.091 0.000 1.073 62 L CA 1.763 56.568 54.840 -0.059 0.000 0.745 62 L CB -1.261 40.613 42.059 -0.308 0.000 0.894 62 L HN 0.380 nan 8.230 nan 0.000 0.432 63 C N -1.157 118.128 119.300 -0.025 0.000 2.440 63 C HA -0.125 4.335 4.460 0.000 0.000 0.278 63 C C 2.700 177.654 174.990 -0.060 0.000 1.295 63 C CA 0.548 59.558 59.018 -0.013 0.000 1.738 63 C CB -0.671 27.053 27.740 -0.027 0.000 1.987 63 C HN 0.572 nan 8.230 nan 0.000 0.492 64 E N 1.157 121.255 120.200 -0.170 0.000 2.046 64 E HA -0.144 4.206 4.350 0.000 0.000 0.190 64 E C 2.185 178.733 176.600 -0.086 0.000 0.982 64 E CA 1.192 57.500 56.400 -0.153 0.000 0.800 64 E CB -0.028 29.565 29.700 -0.178 0.000 0.756 64 E HN 0.543 nan 8.360 nan 0.000 0.449 65 S N 0.315 115.954 115.700 -0.102 0.000 2.370 65 S HA -0.148 4.322 4.470 0.000 0.000 0.226 65 S C 1.365 175.785 174.600 -0.300 0.000 1.033 65 S CA 1.169 59.239 58.200 -0.217 0.000 1.011 65 S CB -0.323 62.683 63.200 -0.322 0.000 0.852 65 S HN 0.271 nan 8.310 nan 0.000 0.457 66 F N 1.297 121.224 119.950 -0.038 0.000 2.804 66 F HA 0.183 4.710 4.527 0.000 0.000 0.303 66 F C 0.882 176.667 175.800 -0.026 0.000 1.154 66 F CA -0.030 57.954 58.000 -0.027 0.000 1.401 66 F CB -0.804 38.179 39.000 -0.029 0.000 1.106 66 F HN 0.109 nan 8.300 nan 0.000 0.568 67 E N 0.479 120.717 120.200 0.063 0.000 2.360 67 E HA -0.237 4.113 4.350 0.000 0.000 0.238 67 E C -0.178 176.454 176.600 0.054 0.000 1.186 67 E CA -0.106 56.316 56.400 0.037 0.000 0.719 67 E CB -1.595 28.121 29.700 0.027 0.000 1.236 67 E HN 0.401 nan 8.360 nan 0.000 0.386 68 L N 0.375 121.635 121.223 0.061 0.000 2.472 68 L HA 0.140 4.480 4.340 0.000 0.000 0.260 68 L C 1.084 177.973 176.870 0.031 0.000 1.209 68 L CA -0.360 54.508 54.840 0.047 0.000 0.817 68 L CB 0.267 42.351 42.059 0.041 0.000 1.106 68 L HN 0.013 nan 8.230 nan 0.000 0.479 69 D N 1.429 121.849 120.400 0.033 0.000 2.455 69 D HA -0.030 4.610 4.640 0.000 0.000 0.241 69 D C 1.022 177.352 176.300 0.050 0.000 1.138 69 D CA 0.057 54.083 54.000 0.042 0.000 0.877 69 D CB 0.959 41.782 40.800 0.037 0.000 1.187 69 D HN 0.384 nan 8.370 nan 0.000 0.451 70 K N 1.087 121.530 120.400 0.070 0.000 2.304 70 K HA -0.144 4.176 4.320 0.000 0.000 0.204 70 K C 1.509 178.150 176.600 0.069 0.000 1.044 70 K CA 0.878 57.203 56.287 0.064 0.000 0.932 70 K CB -0.094 32.468 32.500 0.103 0.000 0.735 70 K HN 0.219 nan 8.250 nan 0.000 0.468 71 S N 0.523 116.267 115.700 0.074 0.000 2.527 71 S HA -0.002 4.468 4.470 0.000 0.000 0.222 71 S C 2.008 176.634 174.600 0.044 0.000 0.985 71 S CA 0.141 58.377 58.200 0.060 0.000 0.921 71 S CB 0.081 63.314 63.200 0.055 0.000 0.772 71 S HN 0.026 nan 8.310 nan 0.000 0.529 72 V N 1.311 121.254 119.914 0.048 0.000 2.223 72 V HA -0.170 3.950 4.120 0.000 0.000 0.244 72 V C 1.865 177.986 176.094 0.045 0.000 1.045 72 V CA 1.862 64.183 62.300 0.034 0.000 1.000 72 V CB -0.732 31.111 31.823 0.034 0.000 0.635 72 V HN 0.518 nan 8.190 nan 0.000 0.445 73 F N 2.824 122.738 119.950 -0.061 0.000 2.091 73 F HA -0.104 4.423 4.527 0.000 0.000 0.299 73 F C -0.135 175.654 175.800 -0.019 0.000 1.103 73 F CA 1.966 59.931 58.000 -0.058 0.000 1.228 73 F CB -1.413 37.520 39.000 -0.111 0.000 0.984 73 F HN 0.247 nan 8.300 nan 0.000 0.477 74 P HA -0.099 nan 4.420 nan 0.000 0.242 74 P C 1.935 179.159 177.300 -0.127 0.000 1.197 74 P CA 1.087 64.108 63.100 -0.133 0.000 0.765 74 P CB -0.100 31.610 31.700 0.015 0.000 0.936 75 L N -1.015 120.145 121.223 -0.105 0.000 2.357 75 L HA 0.069 4.409 4.340 0.000 0.000 0.211 75 L C 2.042 178.847 176.870 -0.110 0.000 1.075 75 L CA 0.736 55.531 54.840 -0.075 0.000 0.830 75 L CB -0.261 41.773 42.059 -0.041 0.000 0.996 75 L HN -0.079 nan 8.230 nan 0.000 0.467 76 S N -0.194 115.409 115.700 -0.162 0.000 2.368 76 S HA -0.149 4.321 4.470 0.000 0.000 0.224 76 S C 1.923 176.410 174.600 -0.188 0.000 1.029 76 S CA 1.326 59.424 58.200 -0.169 0.000 0.988 76 S CB -0.182 62.909 63.200 -0.182 0.000 0.838 76 S HN 0.269 nan 8.310 nan 0.000 0.462 77 V N 1.416 121.139 119.914 -0.318 0.000 2.343 77 V HA -0.154 3.966 4.120 0.000 0.000 0.247 77 V C 2.587 178.636 176.094 -0.075 0.000 1.051 77 V CA 1.913 64.073 62.300 -0.233 0.000 1.036 77 V CB -0.904 30.705 31.823 -0.358 0.000 0.654 77 V HN 0.550 nan 8.190 nan 0.000 0.451 78 S N -0.174 115.477 115.700 -0.081 0.000 2.343 78 S HA -0.182 4.288 4.470 0.000 0.000 0.219 78 S C 1.935 176.534 174.600 -0.003 0.000 1.033 78 S CA 1.949 60.135 58.200 -0.025 0.000 1.014 78 S CB -0.355 62.827 63.200 -0.029 0.000 0.915 78 S HN 0.477 nan 8.310 nan 0.000 0.435 79 I N 1.255 121.807 120.570 -0.029 0.000 2.069 79 I HA -0.221 3.949 4.170 0.000 0.000 0.237 79 I C 2.468 178.597 176.117 0.020 0.000 1.053 79 I CA 1.551 62.837 61.300 -0.024 0.000 1.311 79 I CB -0.672 37.284 38.000 -0.074 0.000 1.030 79 I HN 0.356 nan 8.210 nan 0.000 0.398 80 L N 1.111 122.345 121.223 0.018 0.000 2.011 80 L HA -0.344 3.997 4.340 0.000 0.000 0.225 80 L C 2.092 179.034 176.870 0.120 0.000 1.084 80 L CA 2.258 57.146 54.840 0.079 0.000 0.791 80 L CB -0.861 41.272 42.059 0.123 0.000 0.898 80 L HN 0.263 nan 8.230 nan 0.000 0.440 81 D N -0.887 119.619 120.400 0.177 0.000 2.097 81 D HA -0.173 4.467 4.640 0.000 0.000 0.195 81 D C 2.330 178.686 176.300 0.093 0.000 0.989 81 D CA 1.432 55.572 54.000 0.232 0.000 0.827 81 D CB -0.157 40.791 40.800 0.248 0.000 0.966 81 D HN 0.402 nan 8.370 nan 0.000 0.456 82 R N -0.378 120.167 120.500 0.074 0.000 2.082 82 R HA -0.193 4.148 4.340 0.000 0.000 0.234 82 R C 2.407 178.727 176.300 0.033 0.000 1.136 82 R CA 1.215 57.344 56.100 0.049 0.000 0.935 82 R CB -0.631 29.697 30.300 0.047 0.000 0.842 82 R HN 0.232 nan 8.270 nan 0.000 0.430 83 Y N 1.418 121.667 120.300 -0.085 0.000 2.193 83 Y HA -0.184 4.366 4.550 0.000 0.000 0.285 83 Y C 1.511 177.310 175.900 -0.168 0.000 1.166 83 Y CA 1.479 59.507 58.100 -0.119 0.000 1.181 83 Y CB -0.198 38.182 38.460 -0.134 0.000 0.976 83 Y HN 0.020 nan 8.280 nan 0.000 0.520 84 L N -0.656 120.412 121.223 -0.258 0.000 2.682 84 L HA -0.067 4.273 4.340 0.000 0.000 0.240 84 L C 1.322 177.984 176.870 -0.347 0.000 1.178 84 L CA -0.083 54.461 54.840 -0.492 0.000 0.970 84 L CB -0.508 41.010 42.059 -0.902 0.000 1.179 84 L HN 0.359 nan 8.230 nan 0.000 0.435 85 C N -1.009 118.156 119.300 -0.224 0.000 3.188 85 C HA 0.091 4.551 4.460 0.000 0.000 0.315 85 C C 2.221 177.127 174.990 -0.141 0.000 1.285 85 C CA -0.014 58.934 59.018 -0.117 0.000 1.729 85 C CB 0.147 27.867 27.740 -0.034 0.000 2.257 85 C HN 0.489 nan 8.230 nan 0.000 0.645 86 K N -0.428 119.835 120.400 -0.227 0.000 2.399 86 K HA 0.176 4.496 4.320 0.000 0.000 0.196 86 K C 0.175 176.588 176.600 -0.311 0.000 1.103 86 K CA 0.428 56.584 56.287 -0.217 0.000 0.986 86 K CB 0.504 32.903 32.500 -0.167 0.000 0.952 86 K HN 0.082 nan 8.250 nan 0.000 0.541 87 K N 1.037 121.123 120.400 -0.523 0.000 2.435 87 K HA 0.306 4.626 4.320 0.000 0.000 0.251 87 K C -0.992 175.350 176.600 -0.430 0.000 0.954 87 K CA -0.749 55.226 56.287 -0.520 0.000 0.820 87 K CB 2.129 34.150 32.500 -0.798 0.000 1.292 87 K HN -0.176 nan 8.250 nan 0.000 0.436 88 Q N -0.161 119.479 119.800 -0.266 0.000 2.260 88 Q HA 0.589 4.929 4.340 0.000 0.000 0.242 88 Q C -0.384 175.517 176.000 -0.165 0.000 0.932 88 Q CA -0.005 55.683 55.803 -0.193 0.000 0.891 88 Q CB 1.420 30.090 28.738 -0.114 0.000 1.222 88 Q HN 0.759 nan 8.270 nan 0.000 0.453 89 G N 0.562 109.273 108.800 -0.149 0.000 2.571 89 G HA2 0.606 4.566 3.960 0.000 0.000 0.304 89 G HA3 0.606 4.566 3.960 0.000 0.000 0.304 89 G C -1.182 173.688 174.900 -0.050 0.000 1.314 89 G CA -0.414 44.626 45.100 -0.101 0.000 0.975 89 G HN 0.679 nan 8.290 nan 0.000 0.485 90 T N -1.485 113.059 114.554 -0.016 0.000 2.940 90 T HA 0.417 4.767 4.350 0.000 0.000 0.288 90 T C 1.082 175.797 174.700 0.026 0.000 1.033 90 T CA -0.787 61.316 62.100 0.006 0.000 1.033 90 T CB 2.417 71.288 68.868 0.005 0.000 1.079 90 T HN 0.392 nan 8.240 nan 0.000 0.496 91 K N 0.193 120.614 120.400 0.035 0.000 2.160 91 K HA -0.080 4.240 4.320 0.000 0.000 0.206 91 K C 1.662 178.282 176.600 0.033 0.000 1.047 91 K CA 1.228 57.542 56.287 0.044 0.000 0.930 91 K CB -0.005 32.517 32.500 0.037 0.000 0.720 91 K HN 0.453 nan 8.250 nan 0.000 0.450 92 K N -0.305 120.110 120.400 0.024 0.000 2.387 92 K HA 0.055 4.375 4.320 0.000 0.000 0.198 92 K C 1.036 177.653 176.600 0.028 0.000 1.022 92 K CA 0.475 56.775 56.287 0.021 0.000 1.128 92 K CB 0.929 33.439 32.500 0.016 0.000 0.853 92 K HN 0.013 nan 8.250 nan 0.000 0.523 93 T N 0.850 115.420 114.554 0.026 0.000 2.969 93 T HA 0.198 4.548 4.350 0.000 0.000 0.250 93 T C 1.755 176.469 174.700 0.023 0.000 1.021 93 T CA -0.196 61.917 62.100 0.021 0.000 1.003 93 T CB 0.362 69.236 68.868 0.010 0.000 1.040 93 T HN 0.035 nan 8.240 nan 0.000 0.492 94 L N 1.372 122.621 121.223 0.044 0.000 1.978 94 L HA -0.270 4.070 4.340 0.000 0.000 0.218 94 L C 2.733 179.660 176.870 0.095 0.000 1.075 94 L CA 2.001 56.888 54.840 0.078 0.000 0.767 94 L CB -0.564 41.577 42.059 0.136 0.000 0.890 94 L HN 0.345 nan 8.230 nan 0.000 0.434 95 Q N 0.309 120.148 119.800 0.065 0.000 2.096 95 Q HA -0.317 4.024 4.340 0.000 0.000 0.208 95 Q C 2.220 178.300 176.000 0.134 0.000 0.993 95 Q CA 2.475 58.306 55.803 0.046 0.000 0.862 95 Q CB -0.090 28.587 28.738 -0.102 0.000 0.915 95 Q HN 0.326 nan 8.270 nan 0.000 0.416 96 K N -0.177 120.232 120.400 0.014 0.000 2.062 96 K HA -0.112 4.208 4.320 0.000 0.000 0.205 96 K C 2.026 178.517 176.600 -0.183 0.000 1.051 96 K CA 1.291 57.421 56.287 -0.261 0.000 0.941 96 K CB -0.132 32.159 32.500 -0.348 0.000 0.719 96 K HN 0.297 nan 8.250 nan 0.000 0.440 97 I N 0.816 121.338 120.570 -0.080 0.000 2.163 97 I HA -0.221 3.949 4.170 0.000 0.000 0.243 97 I C 2.446 178.536 176.117 -0.045 0.000 1.085 97 I CA 1.587 62.836 61.300 -0.085 0.000 1.347 97 I CB -0.594 37.399 38.000 -0.011 0.000 1.044 97 I HN 0.411 nan 8.210 nan 0.000 0.408 98 G N 0.202 109.052 108.800 0.084 0.000 2.422 98 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 98 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 98 G C 1.857 176.842 174.900 0.140 0.000 1.146 98 G CA 0.786 45.981 45.100 0.159 0.000 0.769 98 G HN 0.498 nan 8.290 nan 0.000 0.547 99 A N 1.399 124.344 122.820 0.208 0.000 1.883 99 A HA 0.161 4.481 4.320 0.000 0.000 0.217 99 A C 2.842 180.415 177.584 -0.019 0.000 1.186 99 A CA 2.509 54.643 52.037 0.162 0.000 0.624 99 A CB -0.944 18.179 19.000 0.205 0.000 0.822 99 A HN 0.860 nan 8.150 nan 0.000 0.444 100 A N -1.149 121.607 122.820 -0.106 0.000 1.933 100 A HA -0.174 4.146 4.320 0.000 0.000 0.218 100 A C 2.273 179.762 177.584 -0.159 0.000 1.175 100 A CA 1.749 53.686 52.037 -0.166 0.000 0.628 100 A CB -1.233 17.622 19.000 -0.241 0.000 0.814 100 A HN 0.639 nan 8.150 nan 0.000 0.444 101 C N -1.303 117.917 119.300 -0.134 0.000 2.435 101 C HA -0.008 4.452 4.460 0.000 0.000 0.279 101 C C 2.682 177.613 174.990 -0.099 0.000 1.321 101 C CA 0.877 59.819 59.018 -0.127 0.000 1.752 101 C CB -1.142 26.544 27.740 -0.090 0.000 1.959 101 C HN 0.470 nan 8.230 nan 0.000 0.500 102 V N 0.881 120.749 119.914 -0.076 0.000 2.453 102 V HA -0.159 3.961 4.120 0.000 0.000 0.247 102 V C 2.332 178.376 176.094 -0.083 0.000 1.048 102 V CA 1.599 63.855 62.300 -0.074 0.000 1.049 102 V CB -0.779 30.993 31.823 -0.085 0.000 0.672 102 V HN 0.487 nan 8.190 nan 0.000 0.457 103 L N 0.368 121.537 121.223 -0.090 0.000 1.970 103 L HA -0.167 4.173 4.340 0.000 0.000 0.212 103 L C 2.242 179.058 176.870 -0.090 0.000 1.071 103 L CA 2.074 56.860 54.840 -0.089 0.000 0.751 103 L CB -0.513 41.492 42.059 -0.090 0.000 0.889 103 L HN 0.204 nan 8.230 nan 0.000 0.432 104 I N -0.357 120.146 120.570 -0.112 0.000 2.099 104 I HA -0.275 3.895 4.170 0.000 0.000 0.239 104 I C 2.575 178.642 176.117 -0.083 0.000 1.066 104 I CA 1.577 62.808 61.300 -0.114 0.000 1.324 104 I CB -1.413 36.491 38.000 -0.160 0.000 1.037 104 I HN 0.462 nan 8.210 nan 0.000 0.401 105 G N 0.770 109.521 108.800 -0.082 0.000 2.513 105 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 105 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 105 G C 1.796 176.671 174.900 -0.042 0.000 1.160 105 G CA 1.492 46.556 45.100 -0.061 0.000 0.767 105 G HN 0.533 nan 8.290 nan 0.000 0.571 106 S N 0.529 116.201 115.700 -0.046 0.000 2.383 106 S HA -0.037 4.433 4.470 0.000 0.000 0.227 106 S C 2.087 176.668 174.600 -0.031 0.000 1.026 106 S CA 1.512 59.690 58.200 -0.036 0.000 0.981 106 S CB -0.283 62.885 63.200 -0.053 0.000 0.818 106 S HN 0.467 nan 8.310 nan 0.000 0.472 107 K N 0.882 121.259 120.400 -0.037 0.000 2.113 107 K HA -0.031 4.289 4.320 0.000 0.000 0.208 107 K C 1.990 178.584 176.600 -0.011 0.000 1.047 107 K CA 1.801 58.073 56.287 -0.025 0.000 0.928 107 K CB -0.440 32.044 32.500 -0.027 0.000 0.716 107 K HN 0.476 nan 8.250 nan 0.000 0.446 108 I N 0.320 120.882 120.570 -0.013 0.000 2.260 108 I HA -0.172 3.998 4.170 0.000 0.000 0.237 108 I C 1.985 178.102 176.117 -0.000 0.000 1.075 108 I CA 0.779 62.078 61.300 -0.003 0.000 1.376 108 I CB -0.047 37.951 38.000 -0.005 0.000 1.107 108 I HN -0.018 nan 8.210 nan 0.000 0.420 109 R N 0.230 120.729 120.500 -0.002 0.000 2.323 109 R HA 0.168 4.508 4.340 0.000 0.000 0.198 109 R C 0.319 176.624 176.300 0.008 0.000 0.988 109 R CA 0.311 56.414 56.100 0.005 0.000 1.041 109 R CB -0.634 29.672 30.300 0.010 0.000 0.926 109 R HN 0.243 nan 8.270 nan 0.000 0.476 110 T N -1.010 113.546 114.554 0.003 0.000 2.900 110 T HA 0.231 4.581 4.350 0.000 0.000 0.295 110 T C 0.879 175.580 174.700 0.002 0.000 1.044 110 T CA -0.509 61.594 62.100 0.006 0.000 0.995 110 T CB 2.296 71.168 68.868 0.008 0.000 1.072 110 T HN -0.178 nan 8.240 nan 0.000 0.473 111 V N 3.383 123.299 119.914 0.005 0.000 2.261 111 V HA 0.165 4.285 4.120 0.000 0.000 0.246 111 V C 1.154 177.248 176.094 0.001 0.000 1.047 111 V CA 1.765 64.067 62.300 0.003 0.000 1.015 111 V CB -0.283 31.543 31.823 0.005 0.000 0.642 111 V HN 0.770 nan 8.190 nan 0.000 0.446 112 K N 1.603 122.004 120.400 0.002 0.000 2.257 112 K HA 0.330 4.650 4.320 0.000 0.000 0.270 112 K C -2.531 174.058 176.600 -0.017 0.000 1.098 112 K CA -1.878 54.408 56.287 -0.003 0.000 0.943 112 K CB 1.038 33.543 32.500 0.008 0.000 1.316 112 K HN 0.302 nan 8.250 nan 0.000 0.447 113 P HA -0.082 nan 4.420 nan 0.000 0.268 113 P C -0.627 176.622 177.300 -0.084 0.000 1.208 113 P CA -0.248 62.824 63.100 -0.047 0.000 0.777 113 P CB 0.423 32.101 31.700 -0.038 0.000 0.875 114 M N 2.812 122.341 119.600 -0.117 0.000 2.143 114 M HA 0.158 4.638 4.480 0.000 0.000 0.348 114 M C 0.313 176.522 176.300 -0.151 0.000 1.375 114 M CA 0.168 55.345 55.300 -0.205 0.000 1.124 114 M CB -0.368 32.099 32.600 -0.221 0.000 1.669 114 M HN 0.467 nan 8.290 nan 0.000 0.469 115 T N 1.441 115.905 114.554 -0.150 0.000 2.754 115 T HA 0.289 4.639 4.350 0.000 0.000 0.286 115 T C 1.044 175.715 174.700 -0.048 0.000 0.997 115 T CA -0.811 61.240 62.100 -0.081 0.000 0.982 115 T CB 0.542 69.374 68.868 -0.061 0.000 1.027 115 T HN 0.452 nan 8.240 nan 0.000 0.529 116 V N 1.484 121.396 119.914 -0.004 0.000 2.591 116 V HA -0.102 4.018 4.120 0.000 0.000 0.249 116 V C 3.110 179.259 176.094 0.092 0.000 1.053 116 V CA 2.002 64.333 62.300 0.051 0.000 1.068 116 V CB -0.939 30.917 31.823 0.056 0.000 0.689 116 V HN 1.098 nan 8.190 nan 0.000 0.462 117 S N 0.417 116.148 115.700 0.052 0.000 2.368 117 S HA -0.260 4.211 4.470 0.000 0.000 0.225 117 S C 1.942 176.594 174.600 0.086 0.000 1.030 117 S CA 1.455 59.693 58.200 0.063 0.000 0.999 117 S CB -0.476 62.731 63.200 0.011 0.000 0.844 117 S HN 0.597 nan 8.310 nan 0.000 0.459 118 K N 0.954 121.368 120.400 0.022 0.000 2.152 118 K HA 0.074 4.394 4.320 0.000 0.000 0.206 118 K C 1.936 178.594 176.600 0.098 0.000 1.048 118 K CA 1.431 57.719 56.287 0.002 0.000 0.933 118 K CB -0.399 31.943 32.500 -0.263 0.000 0.721 118 K HN 0.416 nan 8.250 nan 0.000 0.447 119 L N 0.103 121.406 121.223 0.134 0.000 2.416 119 L HA -0.045 4.295 4.340 0.000 0.000 0.216 119 L C 2.473 179.602 176.870 0.432 0.000 1.098 119 L CA 0.746 55.759 54.840 0.289 0.000 0.840 119 L CB -0.418 41.791 42.059 0.250 0.000 0.981 119 L HN 0.303 nan 8.230 nan 0.000 0.462 120 T N -3.207 111.528 114.554 0.302 0.000 2.735 120 T HA -0.243 4.107 4.350 0.000 0.000 0.256 120 T C 1.869 176.509 174.700 -0.099 0.000 1.042 120 T CA 0.771 62.869 62.100 -0.003 0.000 1.147 120 T CB -0.852 68.071 68.868 0.092 0.000 0.865 120 T HN 0.162 nan 8.240 nan 0.000 0.421 121 Y N 2.072 122.345 120.300 -0.044 0.000 2.405 121 Y HA 0.039 4.589 4.550 0.000 0.000 0.282 121 Y C 0.078 175.979 175.900 0.002 0.000 1.182 121 Y CA 0.331 58.418 58.100 -0.022 0.000 1.312 121 Y CB -0.592 37.890 38.460 0.036 0.000 0.971 121 Y HN 0.158 nan 8.280 nan 0.000 0.560 122 L N 0.388 121.677 121.223 0.109 0.000 2.335 122 L HA 0.413 4.753 4.340 0.000 0.000 0.268 122 L C -0.134 176.792 176.870 0.093 0.000 1.037 122 L CA -0.182 54.760 54.840 0.170 0.000 0.895 122 L CB 0.824 43.150 42.059 0.445 0.000 1.266 122 L HN -0.024 nan 8.230 nan 0.000 0.439 128 T N -1.052 113.661 114.554 0.264 0.000 2.922 128 T HA 0.277 4.627 4.350 0.000 0.000 0.285 128 T C 0.294 175.124 174.700 0.218 0.000 1.005 128 T CA -0.672 61.528 62.100 0.167 0.000 1.061 128 T CB 1.183 70.113 68.868 0.103 0.000 1.007 128 T HN 0.857 nan 8.240 nan 0.000 0.502 129 N N 0.812 119.605 118.700 0.155 0.000 2.926 129 N HA 0.156 4.896 4.740 0.000 0.000 0.284 129 N C 0.632 176.197 175.510 0.091 0.000 1.303 129 N CA 0.231 53.365 53.050 0.139 0.000 1.062 129 N CB -0.297 38.250 38.487 0.100 0.000 1.389 129 N HN 0.802 nan 8.380 nan 0.000 0.538 130 L N -2.074 119.202 121.223 0.089 0.000 4.194 130 L HA 0.323 4.663 4.340 0.000 0.000 0.409 130 L C 1.763 178.656 176.870 0.038 0.000 1.084 130 L CA 0.261 55.131 54.840 0.050 0.000 1.510 130 L CB -0.725 41.362 42.059 0.046 0.000 1.780 130 L HN 0.289 nan 8.230 nan 0.000 0.634 131 E N -0.443 119.794 120.200 0.062 0.000 2.216 131 E HA 0.120 4.471 4.350 0.000 0.000 0.192 131 E C 2.011 178.569 176.600 -0.070 0.000 0.973 131 E CA 0.671 57.087 56.400 0.027 0.000 0.851 131 E CB 0.491 30.253 29.700 0.103 0.000 0.804 131 E HN 0.624 nan 8.360 nan 0.000 0.477 132 L N 0.787 121.967 121.223 -0.073 0.000 2.027 132 L HA -0.124 4.216 4.340 0.000 0.000 0.206 132 L C 2.167 178.962 176.870 -0.126 0.000 1.074 132 L CA 1.154 55.876 54.840 -0.198 0.000 0.745 132 L CB -0.207 41.799 42.059 -0.088 0.000 0.898 132 L HN 0.297 nan 8.230 nan 0.000 0.433 133 I N 0.083 120.620 120.570 -0.056 0.000 2.163 133 I HA -0.341 3.829 4.170 0.000 0.000 0.243 133 I C 1.966 178.046 176.117 -0.061 0.000 1.085 133 I CA 1.230 62.502 61.300 -0.048 0.000 1.347 133 I CB -0.468 37.526 38.000 -0.010 0.000 1.044 133 I HN 0.379 nan 8.210 nan 0.000 0.408 134 N N 0.386 119.056 118.700 -0.050 0.000 2.453 134 N HA -0.190 4.550 4.740 0.000 0.000 0.183 134 N C 1.801 177.260 175.510 -0.084 0.000 1.041 134 N CA 0.867 53.889 53.050 -0.047 0.000 0.900 134 N CB -0.094 38.378 38.487 -0.024 0.000 0.961 134 N HN 0.388 nan 8.380 nan 0.000 0.443 135 Q N 1.365 121.090 119.800 -0.125 0.000 2.123 135 Q HA -0.016 4.325 4.340 0.000 0.000 0.196 135 Q C 1.847 177.704 176.000 -0.239 0.000 0.958 135 Q CA 1.155 56.849 55.803 -0.180 0.000 0.841 135 Q CB -0.124 28.482 28.738 -0.221 0.000 0.915 135 Q HN 0.391 nan 8.270 nan 0.000 0.455 136 E N 0.197 120.268 120.200 -0.215 0.000 2.058 136 E HA -0.281 4.069 4.350 0.000 0.000 0.194 136 E C 1.826 178.261 176.600 -0.275 0.000 0.997 136 E CA 1.392 57.645 56.400 -0.245 0.000 0.801 136 E CB -0.118 29.472 29.700 -0.184 0.000 0.746 136 E HN 0.283 nan 8.360 nan 0.000 0.450 137 K N 0.481 120.767 120.400 -0.191 0.000 1.978 137 K HA -0.223 4.098 4.320 0.000 0.000 0.214 137 K C 1.710 178.212 176.600 -0.162 0.000 1.049 137 K CA 2.246 58.440 56.287 -0.155 0.000 0.939 137 K CB -0.245 32.223 32.500 -0.052 0.000 0.721 137 K HN 0.048 nan 8.250 nan 0.000 0.441 138 D N 0.403 120.732 120.400 -0.119 0.000 2.228 138 D HA -0.152 4.488 4.640 0.000 0.000 0.203 138 D C 1.734 177.986 176.300 -0.080 0.000 0.988 138 D CA 1.175 55.142 54.000 -0.056 0.000 0.864 138 D CB 0.030 40.825 40.800 -0.009 0.000 0.928 138 D HN 0.312 nan 8.370 nan 0.000 0.469 139 I N -0.319 120.052 120.570 -0.332 0.000 2.333 139 I HA -0.154 4.016 4.170 0.000 0.000 0.246 139 I C 2.076 178.020 176.117 -0.289 0.000 1.106 139 I CA 0.466 61.448 61.300 -0.531 0.000 1.411 139 I CB -0.025 37.522 38.000 -0.755 0.000 1.082 139 I HN 0.033 nan 8.210 nan 0.000 0.420 140 L N 0.832 121.805 121.223 -0.416 0.000 1.994 140 L HA -0.217 4.123 4.340 0.000 0.000 0.208 140 L C 2.774 179.397 176.870 -0.410 0.000 1.071 140 L CA 1.794 56.248 54.840 -0.644 0.000 0.745 140 L CB -0.848 40.436 42.059 -1.292 0.000 0.892 140 L HN 0.363 nan 8.230 nan 0.000 0.431 141 E N 0.852 120.934 120.200 -0.198 0.000 2.130 141 E HA -0.272 4.078 4.350 0.000 0.000 0.196 141 E C 2.108 178.742 176.600 0.058 0.000 0.998 141 E CA 1.407 57.838 56.400 0.052 0.000 0.806 141 E CB -0.364 29.391 29.700 0.092 0.000 0.738 141 E HN 0.458 nan 8.360 nan 0.000 0.459 142 A N 1.876 124.726 122.820 0.051 0.000 1.933 142 A HA -0.073 4.247 4.320 0.000 0.000 0.218 142 A C 2.244 179.870 177.584 0.070 0.000 1.175 142 A CA 1.180 53.275 52.037 0.096 0.000 0.628 142 A CB -0.481 18.674 19.000 0.257 0.000 0.814 142 A HN 0.289 nan 8.150 nan 0.000 0.444 143 L N -1.563 119.686 121.223 0.043 0.000 2.653 143 L HA 0.118 4.458 4.340 0.000 0.000 0.231 143 L C 0.001 176.908 176.870 0.062 0.000 1.153 143 L CA 0.019 54.881 54.840 0.037 0.000 0.933 143 L CB -0.225 41.837 42.059 0.005 0.000 1.175 143 L HN 0.358 nan 8.230 nan 0.000 0.473 144 K N -0.716 119.744 120.400 0.101 0.000 3.035 144 K HA -0.250 4.070 4.320 0.000 0.000 0.262 144 K C -0.282 176.505 176.600 0.311 0.000 1.024 144 K CA 0.661 57.067 56.287 0.199 0.000 0.748 144 K CB -1.690 30.890 32.500 0.132 0.000 1.247 144 K HN 0.383 nan 8.250 nan 0.000 0.482 145 W N -1.552 119.753 121.300 0.009 0.000 2.929 145 W HA -0.246 4.414 4.660 0.000 0.000 0.272 145 W C 0.468 176.988 176.519 0.001 0.000 1.040 145 W CA 1.377 58.722 57.345 0.000 0.000 0.569 145 W CB -1.509 27.950 29.460 -0.003 0.000 2.058 145 W HN 0.420 nan 8.180 nan 0.000 1.477 146 D N 0.336 120.822 120.400 0.144 0.000 2.671 146 D HA 0.119 4.759 4.640 0.000 0.000 0.228 146 D C 1.516 177.843 176.300 0.044 0.000 1.102 146 D CA 1.258 55.314 54.000 0.094 0.000 1.044 146 D CB 0.041 40.888 40.800 0.077 0.000 1.113 146 D HN 0.254 nan 8.370 nan 0.000 0.480 147 T N -0.742 113.831 114.554 0.032 0.000 2.732 147 T HA -0.124 4.226 4.350 0.000 0.000 0.261 147 T C 1.154 175.853 174.700 -0.003 0.000 1.040 147 T CA 0.253 62.346 62.100 -0.011 0.000 1.145 147 T CB -0.169 68.677 68.868 -0.036 0.000 0.866 147 T HN 0.226 nan 8.240 nan 0.000 0.427 148 E N 1.847 122.055 120.200 0.014 0.000 2.478 148 E HA 0.440 4.790 4.350 0.000 0.000 0.262 148 E C -0.324 176.283 176.600 0.011 0.000 1.243 148 E CA 0.611 57.018 56.400 0.011 0.000 1.039 148 E CB 0.119 29.830 29.700 0.018 0.000 0.983 148 E HN 0.742 nan 8.360 nan 0.000 0.479 149 A N 0.621 123.448 122.820 0.011 0.000 2.522 149 A HA 0.394 4.714 4.320 0.000 0.000 0.291 149 A C -1.548 176.049 177.584 0.022 0.000 1.039 149 A CA -0.444 51.602 52.037 0.016 0.000 0.643 149 A CB 0.708 19.716 19.000 0.014 0.000 1.310 149 A HN 0.337 nan 8.150 nan 0.000 0.436 150 V N 1.668 121.604 119.914 0.037 0.000 2.455 150 V HA 0.348 4.468 4.120 0.000 0.000 0.273 150 V C -0.042 176.104 176.094 0.086 0.000 1.045 150 V CA 0.127 62.464 62.300 0.062 0.000 0.976 150 V CB 0.415 32.298 31.823 0.101 0.000 0.993 150 V HN 0.569 nan 8.190 nan 0.000 0.475 151 L N 4.187 125.463 121.223 0.089 0.000 2.322 151 L HA 0.490 4.830 4.340 0.000 0.000 0.279 151 L C 1.575 178.534 176.870 0.149 0.000 1.036 151 L CA -0.537 54.354 54.840 0.086 0.000 0.807 151 L CB 1.449 43.540 42.059 0.053 0.000 1.226 151 L HN 0.695 nan 8.230 nan 0.000 0.433 152 A N 1.521 124.392 122.820 0.086 0.000 1.948 152 A HA -0.214 4.106 4.320 0.000 0.000 0.220 152 A C 2.133 179.775 177.584 0.097 0.000 1.177 152 A CA 2.603 54.671 52.037 0.050 0.000 0.636 152 A CB -0.644 18.337 19.000 -0.031 0.000 0.815 152 A HN 0.860 nan 8.150 nan 0.000 0.449 153 T N -0.741 113.850 114.554 0.062 0.000 2.929 153 T HA -0.119 4.231 4.350 0.000 0.000 0.271 153 T C 1.327 176.081 174.700 0.089 0.000 1.085 153 T CA 1.603 63.722 62.100 0.031 0.000 1.125 153 T CB -0.597 68.285 68.868 0.024 0.000 0.874 153 T HN 0.479 nan 8.240 nan 0.000 0.494 154 D N 0.218 120.696 120.400 0.129 0.000 2.178 154 D HA -0.005 4.635 4.640 0.000 0.000 0.202 154 D C 1.472 177.780 176.300 0.015 0.000 0.974 154 D CA 0.795 54.830 54.000 0.058 0.000 0.841 154 D CB -0.311 40.477 40.800 -0.020 0.000 0.953 154 D HN 0.474 nan 8.370 nan 0.000 0.478 155 F N 0.681 120.605 119.950 -0.044 0.000 2.407 155 F HA 0.054 4.581 4.527 0.000 0.000 0.299 155 F C 2.164 177.906 175.800 -0.098 0.000 1.097 155 F CA 0.089 58.049 58.000 -0.068 0.000 1.422 155 F CB -0.479 38.476 39.000 -0.076 0.000 1.067 155 F HN -0.090 nan 8.300 nan 0.000 0.539 156 L N -0.315 120.953 121.223 0.073 0.000 1.987 156 L HA -0.342 3.998 4.340 0.000 0.000 0.230 156 L C 2.443 179.243 176.870 -0.117 0.000 1.089 156 L CA 1.326 56.145 54.840 -0.034 0.000 0.802 156 L CB -0.788 41.229 42.059 -0.069 0.000 0.905 156 L HN 0.083 nan 8.230 nan 0.000 0.441 157 I N -0.727 119.774 120.570 -0.114 0.000 2.113 157 I HA -0.154 4.016 4.170 0.000 0.000 0.238 157 I C 0.086 175.956 176.117 -0.412 0.000 1.070 157 I CA 1.656 62.715 61.300 -0.402 0.000 1.332 157 I CB -2.711 35.093 38.000 -0.327 0.000 1.044 157 I HN 0.136 nan 8.210 nan 0.000 0.402 158 P HA -0.204 nan 4.420 nan 0.000 0.217 158 P C 2.280 179.494 177.300 -0.145 0.000 1.162 158 P CA 1.660 64.657 63.100 -0.173 0.000 0.901 158 P CB -0.060 31.545 31.700 -0.158 0.000 0.793 159 L N -1.703 119.458 121.223 -0.102 0.000 2.046 159 L HA -0.224 4.116 4.340 0.000 0.000 0.208 159 L C 2.670 179.436 176.870 -0.174 0.000 1.077 159 L CA 1.540 56.333 54.840 -0.079 0.000 0.747 159 L CB -1.196 40.844 42.059 -0.032 0.000 0.896 159 L HN 0.095 nan 8.230 nan 0.000 0.432 160 C N -0.255 118.861 119.300 -0.306 0.000 2.413 160 C HA -0.206 4.254 4.460 0.000 0.000 0.276 160 C C 2.673 177.534 174.990 -0.214 0.000 1.236 160 C CA 1.484 60.277 59.018 -0.376 0.000 1.735 160 C CB -1.205 26.088 27.740 -0.745 0.000 2.031 160 C HN 0.619 nan 8.230 nan 0.000 0.474 161 N N 1.034 119.578 118.700 -0.261 0.000 2.058 161 N HA -0.110 4.630 4.740 0.000 0.000 0.191 161 N C 1.705 177.251 175.510 0.061 0.000 1.037 161 N CA 2.136 55.220 53.050 0.056 0.000 0.848 161 N CB -0.340 38.169 38.487 0.036 0.000 1.021 161 N HN 0.413 nan 8.380 nan 0.000 0.422 162 A N 0.281 123.100 122.820 -0.001 0.000 1.978 162 A HA -0.047 4.273 4.320 0.000 0.000 0.220 162 A C 2.066 179.672 177.584 0.036 0.000 1.170 162 A CA 0.957 53.009 52.037 0.025 0.000 0.636 162 A CB -0.702 18.308 19.000 0.017 0.000 0.810 162 A HN 0.414 nan 8.150 nan 0.000 0.448 163 L N -1.397 119.819 121.223 -0.010 0.000 2.599 163 L HA 0.003 4.343 4.340 0.000 0.000 0.230 163 L C 0.450 177.344 176.870 0.039 0.000 1.141 163 L CA 0.221 55.049 54.840 -0.019 0.000 0.877 163 L CB -0.048 41.868 42.059 -0.240 0.000 1.009 163 L HN 0.318 nan 8.230 nan 0.000 0.447 164 K N -0.531 119.919 120.400 0.083 0.000 3.407 164 K HA -0.189 4.131 4.320 0.000 0.000 0.312 164 K C 0.212 176.912 176.600 0.167 0.000 1.302 164 K CA 0.758 57.129 56.287 0.140 0.000 0.931 164 K CB -2.088 30.500 32.500 0.146 0.000 1.257 164 K HN 0.341 nan 8.250 nan 0.000 0.454 165 I N 3.581 124.230 120.570 0.131 0.000 2.683 165 I HA 0.001 4.171 4.170 0.000 0.000 0.286 165 I C -1.333 175.011 176.117 0.378 0.000 1.175 165 I CA -1.435 59.977 61.300 0.185 0.000 1.429 165 I CB 0.162 38.209 38.000 0.078 0.000 1.371 165 I HN -0.125 nan 8.210 nan 0.000 0.569 166 P HA 0.036 nan 4.420 nan 0.000 0.267 166 P C 0.043 177.232 177.300 -0.185 0.000 1.209 166 P CA 0.045 63.175 63.100 0.049 0.000 0.763 166 P CB 0.800 32.515 31.700 0.025 0.000 0.816 167 E N 2.144 121.889 120.200 -0.758 0.000 2.114 167 E HA -0.248 4.102 4.350 0.000 0.000 0.199 167 E C 1.381 177.553 176.600 -0.713 0.000 1.008 167 E CA 2.001 57.418 56.400 -1.638 0.000 0.810 167 E CB -0.215 28.659 29.700 -1.377 0.000 0.739 167 E HN 0.626 nan 8.360 nan 0.000 0.456 168 D N 0.203 120.399 120.400 -0.340 0.000 2.403 168 D HA -0.168 4.472 4.640 0.000 0.000 0.227 168 D C 1.597 177.878 176.300 -0.032 0.000 0.995 168 D CA 0.705 54.615 54.000 -0.149 0.000 0.928 168 D CB -0.035 40.707 40.800 -0.098 0.000 0.887 168 D HN 0.305 nan 8.370 nan 0.000 0.529 169 L N -1.410 119.830 121.223 0.029 0.000 2.316 169 L HA 0.078 4.418 4.340 0.000 0.000 0.207 169 L C 2.133 179.173 176.870 0.283 0.000 1.070 169 L CA -0.206 54.727 54.840 0.154 0.000 0.820 169 L CB -0.317 41.855 42.059 0.189 0.000 0.992 169 L HN -0.061 nan 8.230 nan 0.000 0.466 170 W N 1.722 123.037 121.300 0.025 0.000 2.269 170 W HA -0.241 4.419 4.660 0.000 0.000 0.336 170 W C -0.194 176.371 176.519 0.077 0.000 1.333 170 W CA 1.675 59.047 57.345 0.044 0.000 1.299 170 W CB -2.660 26.809 29.460 0.016 0.000 1.126 170 W HN 0.190 nan 8.180 nan 0.000 0.474 171 P HA -0.252 nan 4.420 nan 0.000 0.214 171 P C 1.352 178.758 177.300 0.177 0.000 1.163 171 P CA 3.137 66.343 63.100 0.176 0.000 0.889 171 P CB -0.370 31.389 31.700 0.099 0.000 0.790 172 Q N -0.784 119.100 119.800 0.140 0.000 2.046 172 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 172 Q C 2.449 178.512 176.000 0.104 0.000 0.975 172 Q CA 0.780 56.646 55.803 0.105 0.000 0.836 172 Q CB -1.282 27.503 28.738 0.079 0.000 0.896 172 Q HN 0.085 nan 8.270 nan 0.000 0.428 173 L N 0.123 121.422 121.223 0.127 0.000 2.012 173 L HA -0.187 4.153 4.340 0.000 0.000 0.210 173 L C 2.378 179.280 176.870 0.053 0.000 1.073 173 L CA 1.851 56.740 54.840 0.081 0.000 0.748 173 L CB -0.715 41.406 42.059 0.103 0.000 0.891 173 L HN 0.306 nan 8.230 nan 0.000 0.431 174 Y N 0.127 120.428 120.300 0.003 0.000 2.145 174 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 174 Y C 2.599 178.485 175.900 -0.022 0.000 1.145 174 Y CA 2.006 60.091 58.100 -0.025 0.000 1.148 174 Y CB -0.133 38.327 38.460 -0.001 0.000 0.981 174 Y HN 0.402 nan 8.280 nan 0.000 0.507 175 E N 0.805 121.122 120.200 0.195 0.000 2.049 175 E HA -0.265 4.085 4.350 0.000 0.000 0.198 175 E C 2.151 178.730 176.600 -0.036 0.000 1.007 175 E CA 2.128 58.592 56.400 0.106 0.000 0.809 175 E CB -0.816 28.947 29.700 0.104 0.000 0.749 175 E HN 0.494 nan 8.360 nan 0.000 0.450 176 A N 0.909 123.698 122.820 -0.053 0.000 1.872 176 A HA 0.112 4.432 4.320 0.000 0.000 0.214 176 A C 2.529 180.000 177.584 -0.187 0.000 1.187 176 A CA 2.263 54.238 52.037 -0.103 0.000 0.614 176 A CB -1.258 17.689 19.000 -0.087 0.000 0.826 176 A HN 0.439 nan 8.150 nan 0.000 0.442 177 A N 0.717 123.409 122.820 -0.213 0.000 1.884 177 A HA -0.251 4.069 4.320 0.000 0.000 0.219 177 A C 2.545 179.949 177.584 -0.299 0.000 1.197 177 A CA 3.173 55.050 52.037 -0.267 0.000 0.637 177 A CB -1.329 17.507 19.000 -0.274 0.000 0.827 177 A HN 1.029 nan 8.150 nan 0.000 0.450 178 S N -0.800 114.667 115.700 -0.388 0.000 2.353 178 S HA -0.206 4.265 4.470 0.000 0.000 0.222 178 S C 1.905 176.396 174.600 -0.182 0.000 1.035 178 S CA 2.056 60.051 58.200 -0.341 0.000 1.025 178 S CB -1.542 61.391 63.200 -0.446 0.000 0.902 178 S HN 0.563 nan 8.310 nan 0.000 0.440 179 T N 2.802 117.266 114.554 -0.150 0.000 2.607 179 T HA -0.168 4.182 4.350 0.000 0.000 0.267 179 T C 2.384 177.046 174.700 -0.063 0.000 1.049 179 T CA 2.507 64.559 62.100 -0.080 0.000 1.162 179 T CB -1.409 67.428 68.868 -0.051 0.000 0.863 179 T HN 0.871 nan 8.240 nan 0.000 0.424 180 T N 1.109 115.547 114.554 -0.193 0.000 2.746 180 T HA -0.007 4.343 4.350 0.000 0.000 0.267 180 T C 2.051 176.669 174.700 -0.137 0.000 1.039 180 T CA 0.977 62.880 62.100 -0.329 0.000 1.142 180 T CB -0.808 67.536 68.868 -0.873 0.000 0.866 180 T HN 0.379 nan 8.240 nan 0.000 0.444 181 I N 0.946 121.429 120.570 -0.145 0.000 2.208 181 I HA -0.180 3.990 4.170 0.000 0.000 0.245 181 I C 2.919 179.056 176.117 0.033 0.000 1.097 181 I CA 1.004 62.260 61.300 -0.075 0.000 1.363 181 I CB -0.618 37.320 38.000 -0.104 0.000 1.051 181 I HN 0.396 nan 8.210 nan 0.000 0.413 182 C N 0.710 120.044 119.300 0.058 0.000 2.429 182 C HA -0.157 4.303 4.460 0.000 0.000 0.277 182 C C 2.768 177.876 174.990 0.196 0.000 1.262 182 C CA 0.858 59.985 59.018 0.182 0.000 1.733 182 C CB -0.908 26.862 27.740 0.051 0.000 2.010 182 C HN 0.420 nan 8.230 nan 0.000 0.483 183 K N 0.774 121.218 120.400 0.074 0.000 2.097 183 K HA -0.071 4.249 4.320 0.000 0.000 0.205 183 K C 2.197 178.808 176.600 0.018 0.000 1.050 183 K CA 1.386 57.564 56.287 -0.182 0.000 0.938 183 K CB -0.252 32.122 32.500 -0.211 0.000 0.718 183 K HN 0.487 nan 8.250 nan 0.000 0.442 184 A N 1.210 124.095 122.820 0.109 0.000 1.969 184 A HA -0.093 4.227 4.320 0.000 0.000 0.218 184 A C 1.968 179.608 177.584 0.093 0.000 1.169 184 A CA 1.038 53.133 52.037 0.098 0.000 0.635 184 A CB -0.496 18.536 19.000 0.053 0.000 0.810 184 A HN 0.175 nan 8.150 nan 0.000 0.445 185 L N -0.355 120.954 121.223 0.144 0.000 2.353 185 L HA -0.132 4.208 4.340 0.000 0.000 0.220 185 L C 2.201 179.186 176.870 0.192 0.000 1.133 185 L CA 0.544 55.481 54.840 0.162 0.000 0.798 185 L CB -0.454 41.732 42.059 0.212 0.000 0.922 185 L HN 0.409 nan 8.230 nan 0.000 0.445 186 I N -0.849 119.860 120.570 0.233 0.000 2.226 186 I HA -0.207 3.963 4.170 0.000 0.000 0.245 186 I C 1.077 177.253 176.117 0.098 0.000 1.100 186 I CA 0.562 61.991 61.300 0.214 0.000 1.374 186 I CB -0.045 38.053 38.000 0.164 0.000 1.057 186 I HN 0.256 nan 8.210 nan 0.000 0.413 187 Q N 1.757 121.596 119.800 0.065 0.000 2.311 187 Q HA 0.023 4.363 4.340 0.000 0.000 0.272 187 Q C -1.400 174.592 176.000 -0.012 0.000 1.012 187 Q CA -1.415 54.400 55.803 0.019 0.000 0.891 187 Q CB 0.314 29.064 28.738 0.020 0.000 1.201 187 Q HN 0.083 nan 8.270 nan 0.000 0.391 188 P HA -0.196 nan 4.420 nan 0.000 0.217 188 P C 0.443 177.709 177.300 -0.058 0.000 1.150 188 P CA 1.202 64.252 63.100 -0.084 0.000 0.832 188 P CB 0.134 31.762 31.700 -0.121 0.000 0.787 189 N N 0.292 118.968 118.700 -0.040 0.000 2.348 189 N HA -0.130 4.610 4.740 0.000 0.000 0.185 189 N C 1.441 176.934 175.510 -0.029 0.000 1.019 189 N CA 1.067 54.098 53.050 -0.031 0.000 0.880 189 N CB -0.697 37.776 38.487 -0.023 0.000 0.965 189 N HN 0.145 nan 8.380 nan 0.000 0.437 190 I N 1.146 121.700 120.570 -0.027 0.000 3.030 190 I HA 0.068 4.238 4.170 0.000 0.000 0.270 190 I C 2.381 178.479 176.117 -0.032 0.000 1.211 190 I CA 0.265 61.547 61.300 -0.029 0.000 1.479 190 I CB -1.302 36.688 38.000 -0.017 0.000 1.105 190 I HN 0.107 nan 8.210 nan 0.000 0.447 191 A N 0.741 123.544 122.820 -0.029 0.000 2.178 191 A HA -0.127 4.193 4.320 0.000 0.000 0.218 191 A C 2.144 179.716 177.584 -0.020 0.000 1.157 191 A CA 1.123 53.145 52.037 -0.024 0.000 0.689 191 A CB -0.469 18.514 19.000 -0.029 0.000 0.787 191 A HN 0.294 nan 8.150 nan 0.000 0.465 192 L N -0.445 120.764 121.223 -0.025 0.000 2.034 192 L HA 0.069 4.409 4.340 0.000 0.000 0.203 192 L C 1.166 178.020 176.870 -0.027 0.000 1.074 192 L CA 0.772 55.601 54.840 -0.018 0.000 0.748 192 L CB -1.012 41.038 42.059 -0.015 0.000 0.905 192 L HN 0.320 nan 8.230 nan 0.000 0.439 193 L N 0.230 121.426 121.223 -0.046 0.000 2.517 193 L HA -0.009 4.331 4.340 0.000 0.000 0.294 193 L C 0.891 177.711 176.870 -0.083 0.000 1.264 193 L CA -0.129 54.665 54.840 -0.077 0.000 0.839 193 L CB -0.346 41.647 42.059 -0.110 0.000 1.098 193 L HN 0.296 nan 8.230 nan 0.000 0.525 194 S N 1.203 116.835 115.700 -0.114 0.000 2.617 194 S HA 0.294 4.764 4.470 0.000 0.000 0.269 194 S C -1.565 172.924 174.600 -0.186 0.000 1.292 194 S CA -1.220 56.915 58.200 -0.107 0.000 1.010 194 S CB 1.240 64.396 63.200 -0.074 0.000 0.944 194 S HN 0.531 nan 8.310 nan 0.000 0.536 195 P HA -0.031 nan 4.420 nan 0.000 0.218 195 P C 1.587 178.540 177.300 -0.578 0.000 1.149 195 P CA 1.603 64.589 63.100 -0.190 0.000 0.817 195 P CB -0.570 31.145 31.700 0.025 0.000 0.785 196 G N 0.651 108.904 108.800 -0.911 0.000 2.421 196 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 196 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 196 G C 1.714 176.114 174.900 -0.834 0.000 1.171 196 G CA 0.477 44.617 45.100 -1.599 0.000 0.775 196 G HN 0.219 nan 8.290 nan 0.000 0.543 197 L N 0.015 120.889 121.223 -0.582 0.000 2.044 197 L HA 0.068 4.408 4.340 0.000 0.000 0.205 197 L C 2.872 179.532 176.870 -0.348 0.000 1.075 197 L CA 0.572 55.125 54.840 -0.478 0.000 0.747 197 L CB -0.375 41.358 42.059 -0.544 0.000 0.903 197 L HN 0.173 nan 8.230 nan 0.000 0.435 198 I N -0.731 119.657 120.570 -0.303 0.000 2.300 198 I HA -0.429 3.741 4.170 0.000 0.000 0.252 198 I C 2.801 178.792 176.117 -0.209 0.000 1.119 198 I CA 1.185 62.357 61.300 -0.213 0.000 1.384 198 I CB -0.365 37.539 38.000 -0.160 0.000 1.062 198 I HN 0.481 nan 8.210 nan 0.000 0.426 199 C N 0.446 119.588 119.300 -0.264 0.000 2.508 199 C HA -0.046 4.414 4.460 0.000 0.000 0.280 199 C C 3.208 178.081 174.990 -0.194 0.000 1.262 199 C CA 0.863 59.757 59.018 -0.207 0.000 1.706 199 C CB -1.057 26.573 27.740 -0.184 0.000 2.078 199 C HN 0.581 nan 8.230 nan 0.000 0.480 200 A N 0.803 123.493 122.820 -0.218 0.000 1.863 200 A HA -0.137 4.183 4.320 0.000 0.000 0.218 200 A C 2.493 179.985 177.584 -0.153 0.000 1.233 200 A CA 2.855 54.794 52.037 -0.163 0.000 0.655 200 A CB -1.813 17.084 19.000 -0.171 0.000 0.839 200 A HN 0.820 nan 8.150 nan 0.000 0.454 201 G N -1.210 107.488 108.800 -0.171 0.000 2.503 201 G HA2 -0.095 3.865 3.960 0.000 0.000 0.221 201 G HA3 -0.095 3.865 3.960 0.000 0.000 0.221 201 G C 1.513 176.296 174.900 -0.196 0.000 1.131 201 G CA 1.535 46.534 45.100 -0.169 0.000 0.756 201 G HN 0.962 nan 8.290 nan 0.000 0.572 202 G N 0.181 108.866 108.800 -0.193 0.000 2.422 202 G HA2 -0.028 3.932 3.960 0.000 0.000 0.218 202 G HA3 -0.028 3.932 3.960 0.000 0.000 0.218 202 G C 1.681 176.448 174.900 -0.222 0.000 1.140 202 G CA 0.881 45.851 45.100 -0.216 0.000 0.775 202 G HN 0.377 nan 8.290 nan 0.000 0.545 203 L N 0.369 121.481 121.223 -0.185 0.000 2.044 203 L HA 0.217 4.557 4.340 0.000 0.000 0.205 203 L C 2.808 179.590 176.870 -0.146 0.000 1.075 203 L CA 1.146 55.890 54.840 -0.160 0.000 0.747 203 L CB -0.510 41.466 42.059 -0.139 0.000 0.903 203 L HN 0.174 nan 8.230 nan 0.000 0.435 204 L N -1.385 119.749 121.223 -0.148 0.000 2.012 204 L HA -0.273 4.067 4.340 0.000 0.000 0.210 204 L C 2.380 179.008 176.870 -0.403 0.000 1.073 204 L CA 1.919 56.639 54.840 -0.199 0.000 0.748 204 L CB -1.235 40.691 42.059 -0.222 0.000 0.891 204 L HN 0.248 nan 8.230 nan 0.000 0.431 205 T N -1.072 113.245 114.554 -0.395 0.000 2.684 205 T HA -0.202 4.148 4.350 0.000 0.000 0.267 205 T C 1.904 176.402 174.700 -0.336 0.000 1.036 205 T CA 2.057 63.905 62.100 -0.421 0.000 1.148 205 T CB -0.251 68.403 68.868 -0.357 0.000 0.863 205 T HN 0.385 nan 8.240 nan 0.000 0.436 206 T N 1.867 116.257 114.554 -0.273 0.000 2.737 206 T HA 0.070 4.420 4.350 0.000 0.000 0.265 206 T C 1.983 176.614 174.700 -0.115 0.000 1.038 206 T CA 0.806 62.782 62.100 -0.206 0.000 1.144 206 T CB -0.372 68.383 68.868 -0.189 0.000 0.866 206 T HN 0.300 nan 8.240 nan 0.000 0.434 207 I N 0.937 121.461 120.570 -0.076 0.000 2.151 207 I HA -0.223 3.947 4.170 0.000 0.000 0.243 207 I C 2.657 178.818 176.117 0.073 0.000 1.080 207 I CA 1.525 62.850 61.300 0.042 0.000 1.339 207 I CB -0.360 37.726 38.000 0.143 0.000 1.039 207 I HN 0.410 nan 8.210 nan 0.000 0.409 208 E N 1.068 121.257 120.200 -0.018 0.000 1.995 208 E HA -0.267 4.083 4.350 0.000 0.000 0.207 208 E C 1.387 178.012 176.600 0.042 0.000 1.016 208 E CA 2.282 58.703 56.400 0.035 0.000 0.865 208 E CB -0.226 29.190 29.700 -0.473 0.000 0.797 208 E HN 0.457 nan 8.360 nan 0.000 0.491 209 T N -0.368 114.154 114.554 -0.054 0.000 3.989 209 T HA -0.022 4.328 4.350 0.000 0.000 0.258 209 T C -0.275 174.429 174.700 0.006 0.000 1.089 209 T CA 0.781 62.873 62.100 -0.013 0.000 0.968 209 T CB -0.362 68.483 68.868 -0.040 0.000 1.114 209 T HN 0.267 nan 8.240 nan 0.000 0.622 210 D N 0.616 121.035 120.400 0.032 0.000 2.729 210 D HA -0.010 4.630 4.640 0.000 0.000 0.140 210 D C -1.114 175.223 176.300 0.061 0.000 1.073 210 D CA -0.542 53.481 54.000 0.037 0.000 1.511 210 D CB -0.420 40.388 40.800 0.014 0.000 1.590 210 D HN 0.262 nan 8.370 nan 0.000 0.741 211 N N 1.617 120.362 118.700 0.075 0.000 2.423 211 N HA 0.059 4.799 4.740 0.000 0.000 0.275 211 N C 0.232 175.788 175.510 0.078 0.000 1.283 211 N CA 0.487 53.591 53.050 0.089 0.000 0.932 211 N CB 0.493 39.029 38.487 0.080 0.000 1.185 211 N HN 0.228 nan 8.380 nan 0.000 0.483 212 T N 0.457 115.065 114.554 0.091 0.000 3.218 212 T HA 0.239 4.589 4.350 0.000 0.000 0.241 212 T C 0.957 175.714 174.700 0.095 0.000 0.929 212 T CA -0.024 62.127 62.100 0.085 0.000 0.979 212 T CB -1.444 67.476 68.868 0.087 0.000 1.129 212 T HN 0.666 nan 8.240 nan 0.000 0.559 213 N N -1.470 117.281 118.700 0.085 0.000 2.708 213 N HA -0.221 4.519 4.740 0.000 0.000 0.251 213 N C 0.360 175.936 175.510 0.110 0.000 1.123 213 N CA 0.877 53.975 53.050 0.081 0.000 0.739 213 N CB -2.431 36.096 38.487 0.067 0.000 1.113 213 N HN 0.782 nan 8.380 nan 0.000 0.561 214 C N 0.877 120.263 119.300 0.144 0.000 2.347 214 C HA 0.627 5.087 4.460 0.000 0.000 0.353 214 C C 1.241 176.329 174.990 0.162 0.000 1.273 214 C CA -1.054 58.096 59.018 0.221 0.000 1.861 214 C CB 0.092 28.013 27.740 0.301 0.000 2.420 214 C HN 0.815 nan 8.230 nan 0.000 0.542 215 R N 3.292 123.857 120.500 0.108 0.000 2.705 215 R HA 0.079 4.419 4.340 0.000 0.000 0.264 215 R C -2.384 173.876 176.300 -0.067 0.000 0.988 215 R CA -0.211 55.870 56.100 -0.032 0.000 1.103 215 R CB -0.499 29.719 30.300 -0.138 0.000 0.950 215 R HN 0.480 nan 8.270 nan 0.000 0.427 216 P HA -0.190 nan 4.420 nan 0.000 0.262 216 P C 0.008 177.238 177.300 -0.116 0.000 1.151 216 P CA 0.404 63.431 63.100 -0.122 0.000 0.757 216 P CB 0.180 31.746 31.700 -0.223 0.000 0.754 217 W N 3.827 125.118 121.300 -0.015 0.000 2.321 217 W HA -0.193 4.467 4.660 0.000 0.000 0.285 217 W C 0.547 177.051 176.519 -0.025 0.000 1.213 217 W CA 1.801 59.172 57.345 0.044 0.000 1.205 217 W CB -2.298 27.198 29.460 0.061 0.000 1.134 217 W HN 0.170 nan 8.180 nan 0.000 0.549 218 T N 0.406 114.625 114.554 -0.559 0.000 3.609 218 T HA 0.022 4.372 4.350 0.000 0.000 0.245 218 T C 1.080 175.619 174.700 -0.268 0.000 0.980 218 T CA 0.740 62.563 62.100 -0.461 0.000 0.940 218 T CB -0.761 67.711 68.868 -0.661 0.000 1.105 218 T HN 0.347 nan 8.240 nan 0.000 0.627 219 C N -0.494 118.628 119.300 -0.297 0.000 2.553 219 C HA 0.193 4.653 4.460 0.000 0.000 0.447 219 C C 1.615 176.449 174.990 -0.260 0.000 1.351 219 C CA -0.474 58.328 59.018 -0.359 0.000 2.354 219 C CB -0.413 26.983 27.740 -0.574 0.000 2.905 219 C HN 0.671 nan 8.230 nan 0.000 0.554 220 Y N 1.018 121.353 120.300 0.059 0.000 2.578 220 Y HA 0.098 4.648 4.550 0.000 0.000 0.297 220 Y C 1.960 177.898 175.900 0.064 0.000 1.176 220 Y CA -0.103 58.035 58.100 0.062 0.000 1.315 220 Y CB -0.736 37.767 38.460 0.072 0.000 1.031 220 Y HN 0.147 nan 8.280 nan 0.000 0.524 221 L N 0.480 121.791 121.223 0.146 0.000 2.129 221 L HA -0.220 4.120 4.340 0.000 0.000 0.212 221 L C 2.021 178.947 176.870 0.095 0.000 1.087 221 L CA 1.760 56.673 54.840 0.122 0.000 0.757 221 L CB -0.416 41.685 42.059 0.070 0.000 0.896 221 L HN 0.194 nan 8.230 nan 0.000 0.434 222 E N -0.638 119.609 120.200 0.077 0.000 2.024 222 E HA -0.128 4.222 4.350 0.000 0.000 0.190 222 E C 1.902 178.554 176.600 0.087 0.000 0.974 222 E CA 1.043 57.484 56.400 0.068 0.000 0.810 222 E CB -0.399 29.328 29.700 0.045 0.000 0.775 222 E HN 0.525 nan 8.360 nan 0.000 0.453 223 D N 1.230 121.693 120.400 0.105 0.000 2.154 223 D HA -0.213 4.427 4.640 0.000 0.000 0.190 223 D C 2.242 178.604 176.300 0.104 0.000 1.003 223 D CA 1.111 55.178 54.000 0.111 0.000 0.849 223 D CB -0.263 40.627 40.800 0.150 0.000 0.942 223 D HN 0.104 nan 8.370 nan 0.000 0.446 224 L N 0.785 122.076 121.223 0.114 0.000 2.043 224 L HA -0.219 4.121 4.340 0.000 0.000 0.212 224 L C 2.776 179.698 176.870 0.087 0.000 1.075 224 L CA 1.241 56.132 54.840 0.085 0.000 0.752 224 L CB -0.446 41.658 42.059 0.076 0.000 0.891 224 L HN 0.045 nan 8.230 nan 0.000 0.432 225 S N -0.502 115.255 115.700 0.095 0.000 2.355 225 S HA -0.177 4.293 4.470 0.000 0.000 0.222 225 S C 2.242 176.910 174.600 0.114 0.000 1.031 225 S CA 1.524 59.793 58.200 0.114 0.000 0.993 225 S CB -0.274 62.985 63.200 0.099 0.000 0.859 225 S HN 0.575 nan 8.310 nan 0.000 0.453 226 S N 1.777 117.531 115.700 0.089 0.000 2.399 226 S HA -0.022 4.448 4.470 0.000 0.000 0.231 226 S C 1.854 176.503 174.600 0.083 0.000 1.022 226 S CA 1.014 59.259 58.200 0.075 0.000 0.983 226 S CB -0.635 62.602 63.200 0.063 0.000 0.803 226 S HN 0.470 nan 8.310 nan 0.000 0.480 227 I N 2.299 122.925 120.570 0.093 0.000 2.110 227 I HA 0.001 4.171 4.170 0.000 0.000 0.236 227 I C 2.356 178.550 176.117 0.128 0.000 1.068 227 I CA 1.183 62.541 61.300 0.098 0.000 1.333 227 I CB -1.380 36.675 38.000 0.092 0.000 1.054 227 I HN 0.316 nan 8.210 nan 0.000 0.402 228 L N 0.335 121.650 121.223 0.154 0.000 2.551 228 L HA -0.086 4.254 4.340 0.000 0.000 0.228 228 L C 1.053 178.141 176.870 0.362 0.000 1.153 228 L CA 0.709 55.692 54.840 0.239 0.000 0.851 228 L CB -0.713 41.435 42.059 0.148 0.000 0.959 228 L HN 0.478 nan 8.230 nan 0.000 0.451 229 N N -1.719 117.111 118.700 0.216 0.000 2.936 229 N HA -0.247 4.493 4.740 0.000 0.000 0.236 229 N C 0.043 175.574 175.510 0.036 0.000 0.930 229 N CA 0.679 53.782 53.050 0.089 0.000 0.966 229 N CB -1.213 37.266 38.487 -0.013 0.000 1.090 229 N HN 0.250 nan 8.380 nan 0.000 0.592 230 F N 0.424 120.376 119.950 0.005 0.000 2.364 230 F HA 0.459 4.986 4.527 0.000 0.000 0.316 230 F C 1.850 177.655 175.800 0.008 0.000 1.133 230 F CA -0.190 57.811 58.000 0.001 0.000 1.051 230 F CB 0.607 39.602 39.000 -0.009 0.000 1.342 230 F HN 0.111 nan 8.300 nan 0.000 0.507 231 S N -0.745 115.082 115.700 0.211 0.000 2.484 231 S HA 0.097 4.568 4.470 0.000 0.000 0.256 231 S C 1.062 175.730 174.600 0.113 0.000 1.223 231 S CA 0.273 58.545 58.200 0.120 0.000 1.002 231 S CB 0.505 63.758 63.200 0.088 0.000 1.043 231 S HN 0.788 nan 8.310 nan 0.000 0.517 232 T N -1.342 113.259 114.554 0.079 0.000 3.023 232 T HA 0.102 4.452 4.350 0.000 0.000 0.249 232 T C 1.259 175.996 174.700 0.063 0.000 1.050 232 T CA 0.316 62.457 62.100 0.068 0.000 1.088 232 T CB -0.803 68.098 68.868 0.054 0.000 0.946 232 T HN 0.567 nan 8.240 nan 0.000 0.480 233 N N 1.853 120.588 118.700 0.059 0.000 2.223 233 N HA -0.075 4.665 4.740 0.000 0.000 0.185 233 N C 1.761 177.301 175.510 0.050 0.000 1.016 233 N CA 1.610 54.691 53.050 0.051 0.000 0.863 233 N CB -0.867 37.647 38.487 0.046 0.000 0.983 233 N HN 0.452 nan 8.380 nan 0.000 0.429 234 T N 1.646 116.239 114.554 0.064 0.000 2.701 234 T HA -0.035 4.315 4.350 0.000 0.000 0.263 234 T C 2.340 177.030 174.700 -0.016 0.000 1.040 234 T CA 1.090 63.221 62.100 0.051 0.000 1.147 234 T CB -0.408 68.545 68.868 0.141 0.000 0.865 234 T HN -0.003 nan 8.240 nan 0.000 0.426 235 V N 1.719 121.628 119.914 -0.008 0.000 2.287 235 V HA -0.208 3.912 4.120 0.000 0.000 0.248 235 V C 2.577 178.667 176.094 -0.007 0.000 1.053 235 V CA 2.021 64.300 62.300 -0.036 0.000 1.027 235 V CB -0.713 31.116 31.823 0.011 0.000 0.646 235 V HN 0.333 nan 8.190 nan 0.000 0.447 236 R N 0.267 120.792 120.500 0.041 0.000 2.073 236 R HA -0.166 4.174 4.340 0.000 0.000 0.234 236 R C 2.415 178.731 176.300 0.027 0.000 1.134 236 R CA 2.226 58.368 56.100 0.069 0.000 0.952 236 R CB -0.762 29.596 30.300 0.098 0.000 0.850 236 R HN 0.548 nan 8.270 nan 0.000 0.433 237 T N 0.272 114.835 114.554 0.014 0.000 2.653 237 T HA -0.173 4.177 4.350 0.000 0.000 0.268 237 T C 1.822 176.505 174.700 -0.029 0.000 1.035 237 T CA 1.726 63.826 62.100 -0.000 0.000 1.154 237 T CB -0.359 68.510 68.868 0.001 0.000 0.862 237 T HN 0.062 nan 8.240 nan 0.000 0.441 238 V N 1.630 121.509 119.914 -0.057 0.000 2.407 238 V HA -0.177 3.943 4.120 0.000 0.000 0.248 238 V C 2.541 178.578 176.094 -0.094 0.000 1.055 238 V CA 1.708 63.953 62.300 -0.092 0.000 1.049 238 V CB -0.561 31.174 31.823 -0.146 0.000 0.662 238 V HN 0.481 nan 8.190 nan 0.000 0.455 239 K N -0.144 120.203 120.400 -0.088 0.000 2.097 239 K HA -0.231 4.089 4.320 0.000 0.000 0.206 239 K C 1.765 178.293 176.600 -0.119 0.000 1.049 239 K CA 1.895 58.105 56.287 -0.128 0.000 0.933 239 K CB -0.202 32.219 32.500 -0.133 0.000 0.717 239 K HN 0.489 nan 8.250 nan 0.000 0.442 240 D N 0.645 121.007 120.400 -0.064 0.000 2.123 240 D HA -0.139 4.501 4.640 0.000 0.000 0.200 240 D C 2.045 178.324 176.300 -0.036 0.000 0.976 240 D CA 1.059 55.034 54.000 -0.041 0.000 0.831 240 D CB -0.075 40.722 40.800 -0.006 0.000 0.974 240 D HN 0.385 nan 8.370 nan 0.000 0.469 241 Q N 0.405 120.182 119.800 -0.038 0.000 2.050 241 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 241 Q C 2.466 178.451 176.000 -0.026 0.000 0.980 241 Q CA 0.935 56.720 55.803 -0.030 0.000 0.840 241 Q CB 0.037 28.752 28.738 -0.038 0.000 0.898 241 Q HN 0.131 nan 8.270 nan 0.000 0.424 242 V N 0.209 120.093 119.914 -0.051 0.000 2.407 242 V HA -0.234 3.886 4.120 0.000 0.000 0.248 242 V C 2.255 178.346 176.094 -0.006 0.000 1.055 242 V CA 1.821 64.093 62.300 -0.046 0.000 1.049 242 V CB -0.520 31.241 31.823 -0.103 0.000 0.662 242 V HN 0.315 nan 8.190 nan 0.000 0.455 243 S N -1.132 114.548 115.700 -0.034 0.000 2.402 243 S HA -0.177 4.293 4.470 0.000 0.000 0.229 243 S C 2.039 176.701 174.600 0.103 0.000 1.021 243 S CA 1.215 59.425 58.200 0.017 0.000 0.974 243 S CB -0.170 62.995 63.200 -0.057 0.000 0.800 243 S HN 0.589 nan 8.310 nan 0.000 0.484 244 E N 1.248 121.476 120.200 0.048 0.000 2.006 244 E HA -0.017 4.333 4.350 0.000 0.000 0.192 244 E C 2.438 179.068 176.600 0.051 0.000 0.993 244 E CA 1.118 57.541 56.400 0.038 0.000 0.808 244 E CB -0.775 28.933 29.700 0.012 0.000 0.764 244 E HN 0.486 nan 8.360 nan 0.000 0.449 245 A N 1.128 123.979 122.820 0.051 0.000 1.940 245 A HA -0.249 4.071 4.320 0.000 0.000 0.221 245 A C 2.146 179.788 177.584 0.096 0.000 1.190 245 A CA 1.871 53.942 52.037 0.056 0.000 0.647 245 A CB -1.033 17.998 19.000 0.051 0.000 0.821 245 A HN 0.350 nan 8.150 nan 0.000 0.457 246 F N 1.316 121.248 119.950 -0.030 0.000 2.095 246 F HA -0.169 4.358 4.527 0.000 0.000 0.298 246 F C 2.559 178.369 175.800 0.017 0.000 1.104 246 F CA 1.981 59.963 58.000 -0.031 0.000 1.232 246 F CB -0.579 38.385 39.000 -0.059 0.000 0.987 246 F HN 0.196 nan 8.300 nan 0.000 0.475 247 S N 0.451 116.077 115.700 -0.123 0.000 2.428 247 S HA -0.037 4.433 4.470 0.000 0.000 0.230 247 S C 1.976 176.492 174.600 -0.140 0.000 1.014 247 S CA 0.971 59.053 58.200 -0.197 0.000 0.957 247 S CB -0.396 62.767 63.200 -0.062 0.000 0.784 247 S HN 0.368 nan 8.310 nan 0.000 0.499 248 L N 0.379 121.559 121.223 -0.071 0.000 2.465 248 L HA 0.065 4.405 4.340 0.000 0.000 0.224 248 L C 0.802 177.632 176.870 -0.066 0.000 1.145 248 L CA 0.102 54.906 54.840 -0.060 0.000 0.834 248 L CB -0.579 41.463 42.059 -0.028 0.000 0.944 248 L HN 0.319 nan 8.230 nan 0.000 0.451 249 Y N 2.424 122.602 120.300 -0.205 0.000 2.729 249 Y HA 0.053 4.603 4.550 0.000 0.000 0.331 249 Y C -0.303 175.480 175.900 -0.195 0.000 1.208 249 Y CA -0.426 57.541 58.100 -0.223 0.000 1.521 249 Y CB -0.006 38.256 38.460 -0.330 0.000 1.233 249 Y HN 0.050 nan 8.280 nan 0.000 0.539 250 D N 5.596 125.611 120.400 -0.640 0.000 2.763 250 D HA 0.195 4.835 4.640 0.000 0.000 0.235 250 D C -0.082 175.920 176.300 -0.497 0.000 1.334 250 D CA -0.516 53.132 54.000 -0.587 0.000 0.950 250 D CB 0.899 41.525 40.800 -0.291 0.000 1.433 250 D HN 0.630 nan 8.370 nan 0.000 0.580 251 L N 2.325 123.239 121.223 -0.514 0.000 2.456 251 L HA -0.001 4.339 4.340 0.000 0.000 0.224 251 L C 1.369 178.153 176.870 -0.144 0.000 1.148 251 L CA 0.647 55.326 54.840 -0.268 0.000 0.825 251 L CB -0.079 41.861 42.059 -0.197 0.000 0.937 251 L HN 0.519 nan 8.230 nan 0.000 0.450 252 E N 0.299 120.409 120.200 -0.150 0.000 2.516 252 E HA -0.042 4.308 4.350 0.000 0.000 0.199 252 E C 1.862 178.421 176.600 -0.069 0.000 1.069 252 E CA 0.627 56.971 56.400 -0.094 0.000 0.876 252 E CB 0.108 29.752 29.700 -0.093 0.000 0.843 252 E HN 0.614 nan 8.360 nan 0.000 0.530 253 I N -0.164 120.364 120.570 -0.069 0.000 3.427 253 I HA -0.007 4.163 4.170 0.000 0.000 0.288 253 I C 1.261 177.369 176.117 -0.014 0.000 1.249 253 I CA 0.076 61.353 61.300 -0.039 0.000 1.421 253 I CB 0.083 38.062 38.000 -0.034 0.000 1.086 253 I HN -0.057 nan 8.210 nan 0.000 0.448 254 L N 0.000 121.219 121.223 -0.006 0.000 2.949 254 L HA 0.000 4.340 4.340 0.000 0.000 0.249 254 L CA 0.000 54.848 54.840 0.013 0.000 0.813 254 L CB 0.000 42.089 42.059 0.050 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502