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 3cxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPDETPMFD PSLLKEVDWS QNTATFSPAI SPTHPGEGLV LRPLCTADLN DATA SEQUENCE RGFFKVLGQL TETGVVSPEQ FMKSFEHMKK SGDYYVTVVE DVTLGQIVAT DATA SEQUENCE ATLIIEHKFI HSCAKRGRVE DVVVSDECRX KQLGKLLLST LTLLSKKLNC DATA SEQUENCE YKITLECLPQ NVGFYKKFGY TVSEENYMCR RF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 K N 1.335 121.734 120.400 -0.003 0.000 2.422 2 K HA 0.799 5.117 4.320 -0.003 0.000 0.251 2 K C -2.876 173.714 176.600 -0.018 0.000 0.933 2 K CA -1.781 54.504 56.287 -0.003 0.000 0.798 2 K CB 2.924 35.421 32.500 -0.005 0.000 1.238 2 K HN 0.359 nan 8.250 nan 0.000 0.428 3 P HA -0.116 nan 4.420 nan 0.000 0.261 3 P C -1.055 176.214 177.300 -0.051 0.000 1.165 3 P CA 0.626 63.706 63.100 -0.033 0.000 0.759 3 P CB 0.413 32.108 31.700 -0.010 0.000 0.772 4 D N 0.892 121.243 120.400 -0.081 0.000 3.009 4 D HA 0.181 4.819 4.640 -0.003 0.000 0.318 4 D C 0.132 176.383 176.300 -0.083 0.000 1.273 4 D CA -0.402 53.557 54.000 -0.068 0.000 1.001 4 D CB 0.341 41.109 40.800 -0.053 0.000 1.411 4 D HN 0.114 nan 8.370 nan 0.000 0.577 5 E N -0.625 119.538 120.200 -0.062 0.000 2.476 5 E HA 0.143 4.492 4.350 -0.003 0.000 0.196 5 E C -0.086 176.483 176.600 -0.052 0.000 1.029 5 E CA 0.058 56.422 56.400 -0.059 0.000 0.896 5 E CB 0.085 29.757 29.700 -0.047 0.000 1.012 5 E HN 0.399 nan 8.360 nan 0.000 0.475 6 T N 5.087 119.615 114.554 -0.043 0.000 2.829 6 T HA 0.090 4.438 4.350 -0.003 0.000 0.293 6 T C -2.128 172.597 174.700 0.042 0.000 0.970 6 T CA -0.748 61.349 62.100 -0.005 0.000 1.168 6 T CB 0.679 69.559 68.868 0.021 0.000 0.911 6 T HN 0.076 nan 8.240 nan 0.000 0.535 7 P HA 0.168 nan 4.420 nan 0.000 0.274 7 P C 0.812 178.152 177.300 0.067 0.000 1.256 7 P CA -0.601 62.497 63.100 -0.003 0.000 0.795 7 P CB 0.845 32.441 31.700 -0.174 0.000 1.038 8 M N 0.219 119.791 119.600 -0.045 0.000 2.334 8 M HA 0.076 4.554 4.480 -0.003 0.000 0.266 8 M C 0.012 176.266 176.300 -0.077 0.000 1.082 8 M CA 1.379 56.553 55.300 -0.208 0.000 1.141 8 M CB 0.046 32.446 32.600 -0.333 0.000 1.380 8 M HN 0.370 nan 8.290 nan 0.000 0.440 9 F N -2.648 117.202 119.950 -0.166 0.000 2.706 9 F HA 0.516 5.043 4.527 -0.001 0.000 0.328 9 F C -0.708 175.070 175.800 -0.037 0.000 1.123 9 F CA -1.711 56.200 58.000 -0.148 0.000 0.978 9 F CB -0.023 38.821 39.000 -0.260 0.000 1.404 9 F HN -0.320 nan 8.300 nan 0.000 0.497 10 D N 2.039 122.545 120.400 0.176 0.000 2.346 10 D HA 0.240 4.879 4.640 -0.003 0.000 0.260 10 D C -1.752 174.575 176.300 0.046 0.000 1.252 10 D CA -2.060 51.987 54.000 0.078 0.000 0.895 10 D CB 1.334 42.211 40.800 0.129 0.000 1.097 10 D HN 0.196 nan 8.370 nan 0.000 0.489 11 P HA -0.195 nan 4.420 nan 0.000 0.216 11 P C 1.458 178.763 177.300 0.008 0.000 1.150 11 P CA 1.417 64.442 63.100 -0.125 0.000 0.843 11 P CB 0.035 31.656 31.700 -0.132 0.000 0.787 12 S N -0.691 115.024 115.700 0.025 0.000 2.420 12 S HA -0.186 4.283 4.470 -0.003 0.000 0.237 12 S C 1.894 176.544 174.600 0.084 0.000 1.023 12 S CA 1.190 59.414 58.200 0.041 0.000 0.991 12 S CB -1.759 61.462 63.200 0.035 0.000 0.792 12 S HN 0.092 nan 8.310 nan 0.000 0.488 13 L N 0.842 122.157 121.223 0.153 0.000 2.127 13 L HA -0.086 4.252 4.340 -0.003 0.000 0.211 13 L C 3.280 180.256 176.870 0.176 0.000 1.089 13 L CA 1.486 56.440 54.840 0.191 0.000 0.757 13 L CB -0.894 41.352 42.059 0.312 0.000 0.899 13 L HN 0.521 nan 8.230 nan 0.000 0.434 14 L N -0.953 120.389 121.223 0.198 0.000 2.131 14 L HA -0.082 4.256 4.340 -0.003 0.000 0.206 14 L C 2.406 179.307 176.870 0.051 0.000 1.087 14 L CA 1.787 56.711 54.840 0.139 0.000 0.767 14 L CB -1.096 41.053 42.059 0.150 0.000 0.917 14 L HN 0.215 nan 8.230 nan 0.000 0.441 15 K N -0.733 119.683 120.400 0.027 0.000 2.366 15 K HA -0.064 4.255 4.320 -0.003 0.000 0.198 15 K C 1.960 178.576 176.600 0.027 0.000 1.044 15 K CA 1.075 57.358 56.287 -0.007 0.000 0.973 15 K CB 0.128 32.614 32.500 -0.023 0.000 0.767 15 K HN 0.612 nan 8.250 nan 0.000 0.475 16 E N 1.042 121.273 120.200 0.051 0.000 2.358 16 E HA -0.065 4.283 4.350 -0.003 0.000 0.195 16 E C 0.313 176.956 176.600 0.071 0.000 1.010 16 E CA 0.031 56.465 56.400 0.057 0.000 0.856 16 E CB 0.258 29.994 29.700 0.060 0.000 0.795 16 E HN 0.187 nan 8.360 nan 0.000 0.504 17 V N 0.011 119.980 119.914 0.091 0.000 2.963 17 V HA 0.040 4.158 4.120 -0.003 0.000 0.306 17 V C 0.406 176.593 176.094 0.155 0.000 1.077 17 V CA -0.554 61.819 62.300 0.122 0.000 1.124 17 V CB 1.159 33.083 31.823 0.170 0.000 0.987 17 V HN -0.042 nan 8.190 nan 0.000 0.487 18 D N 4.182 124.658 120.400 0.127 0.000 2.498 18 D HA 0.023 4.661 4.640 -0.003 0.000 0.229 18 D C 0.582 176.972 176.300 0.151 0.000 1.188 18 D CA -0.166 53.900 54.000 0.109 0.000 1.028 18 D CB -0.364 40.463 40.800 0.045 0.000 1.087 18 D HN 0.878 nan 8.370 nan 0.000 0.510 19 W N 2.841 124.141 121.300 0.001 0.000 2.595 19 W HA -0.135 4.525 4.660 -0.000 0.000 0.257 19 W C 1.071 177.591 176.519 0.002 0.000 1.267 19 W CA 0.298 57.642 57.345 -0.003 0.000 1.300 19 W CB 0.326 29.775 29.460 -0.018 0.000 1.120 19 W HN 0.284 nan 8.180 nan 0.000 0.618 20 S N 0.231 115.943 115.700 0.021 0.000 2.419 20 S HA -0.214 4.254 4.470 -0.003 0.000 0.233 20 S C 1.370 175.890 174.600 -0.134 0.000 1.016 20 S CA 1.004 59.172 58.200 -0.053 0.000 0.974 20 S CB -0.356 62.845 63.200 0.000 0.000 0.786 20 S HN 0.398 nan 8.310 nan 0.000 0.492 21 Q N 1.175 120.894 119.800 -0.135 0.000 2.373 21 Q HA 0.134 4.472 4.340 -0.003 0.000 0.206 21 Q C 0.020 175.882 176.000 -0.231 0.000 0.942 21 Q CA -0.375 55.343 55.803 -0.142 0.000 0.953 21 Q CB -0.134 28.553 28.738 -0.084 0.000 1.022 21 Q HN 0.347 nan 8.270 nan 0.000 0.502 22 N N 0.204 118.647 118.700 -0.427 0.000 2.458 22 N HA -0.048 4.690 4.740 -0.003 0.000 0.258 22 N C 0.418 175.760 175.510 -0.280 0.000 1.219 22 N CA 0.747 53.464 53.050 -0.555 0.000 0.902 22 N CB 1.024 38.832 38.487 -1.132 0.000 1.076 22 N HN -0.086 nan 8.380 nan 0.000 0.455 23 T N 0.789 115.237 114.554 -0.178 0.000 3.037 23 T HA 0.314 4.662 4.350 -0.003 0.000 0.252 23 T C 0.698 175.301 174.700 -0.162 0.000 1.073 23 T CA 0.210 62.228 62.100 -0.138 0.000 1.091 23 T CB 0.018 68.820 68.868 -0.108 0.000 0.935 23 T HN 0.624 nan 8.240 nan 0.000 0.488 24 A N 1.842 124.583 122.820 -0.131 0.000 2.287 24 A HA 0.572 4.890 4.320 -0.003 0.000 0.273 24 A C 0.286 177.827 177.584 -0.072 0.000 1.091 24 A CA -0.366 51.548 52.037 -0.206 0.000 0.817 24 A CB 0.130 19.035 19.000 -0.158 0.000 1.069 24 A HN 0.233 nan 8.150 nan 0.000 0.492 25 T N 1.200 115.615 114.554 -0.230 0.000 2.799 25 T HA 0.567 4.916 4.350 -0.003 0.000 0.286 25 T C -1.111 173.437 174.700 -0.254 0.000 0.973 25 T CA 0.411 62.436 62.100 -0.125 0.000 1.035 25 T CB -0.055 68.730 68.868 -0.140 0.000 0.932 25 T HN 0.320 nan 8.240 nan 0.000 0.469 26 F N 1.590 121.569 119.950 0.048 0.000 2.539 26 F HA 0.515 5.040 4.527 -0.004 0.000 0.328 26 F C 0.416 176.258 175.800 0.069 0.000 1.148 26 F CA -0.694 57.360 58.000 0.090 0.000 0.940 26 F CB 2.043 41.142 39.000 0.164 0.000 1.194 26 F HN 0.421 nan 8.300 nan 0.000 0.438 27 S N 4.725 120.536 115.700 0.185 0.000 2.789 27 S HA 0.622 5.091 4.470 -0.003 0.000 0.286 27 S C -2.648 172.022 174.600 0.116 0.000 1.153 27 S CA -1.208 57.068 58.200 0.126 0.000 1.084 27 S CB 0.757 63.997 63.200 0.066 0.000 1.036 27 S HN 0.263 nan 8.310 nan 0.000 0.484 28 P HA 0.421 nan 4.420 nan 0.000 0.276 28 P C -0.970 176.440 177.300 0.184 0.000 1.244 28 P CA -0.630 62.544 63.100 0.123 0.000 0.801 28 P CB 0.486 32.239 31.700 0.087 0.000 1.006 29 A N 2.308 125.223 122.820 0.158 0.000 2.515 29 A HA 0.405 4.723 4.320 -0.003 0.000 0.263 29 A C 0.560 178.201 177.584 0.095 0.000 1.096 29 A CA -0.005 52.135 52.037 0.171 0.000 0.769 29 A CB -1.303 17.774 19.000 0.129 0.000 1.040 29 A HN 0.534 nan 8.150 nan 0.000 0.505 30 I N 0.310 120.899 120.570 0.030 0.000 3.170 30 I HA 0.905 5.074 4.170 -0.003 0.000 0.312 30 I C 0.154 176.078 176.117 -0.321 0.000 1.085 30 I CA -0.813 60.428 61.300 -0.099 0.000 0.999 30 I CB 2.346 40.322 38.000 -0.040 0.000 1.233 30 I HN 0.584 nan 8.210 nan 0.000 0.467 31 S N 0.049 115.497 115.700 -0.419 0.000 2.625 31 S HA 0.588 5.056 4.470 -0.003 0.000 0.271 31 S C -2.573 171.593 174.600 -0.724 0.000 1.161 31 S CA -1.186 56.509 58.200 -0.842 0.000 0.820 31 S CB 1.653 64.513 63.200 -0.568 0.000 1.137 31 S HN 0.453 nan 8.310 nan 0.000 0.470 32 P HA -0.110 nan 4.420 nan 0.000 0.214 32 P C 1.458 178.573 177.300 -0.308 0.000 1.163 32 P CA 2.331 65.139 63.100 -0.487 0.000 0.889 32 P CB -0.474 30.978 31.700 -0.413 0.000 0.790 33 T N -2.034 112.351 114.554 -0.281 0.000 2.622 33 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 33 T C 0.510 174.958 174.700 -0.420 0.000 1.047 33 T CA 1.627 63.565 62.100 -0.269 0.000 1.159 33 T CB -1.150 67.648 68.868 -0.116 0.000 0.863 33 T HN 0.275 nan 8.240 nan 0.000 0.422 34 H N 1.264 120.232 119.070 -0.170 0.000 2.643 34 H HA 0.333 4.887 4.556 -0.002 0.000 0.259 34 H C -2.080 173.166 175.328 -0.138 0.000 1.298 34 H CA -2.118 53.857 56.048 -0.122 0.000 1.301 34 H CB 1.128 30.837 29.762 -0.088 0.000 1.422 34 H HN 0.203 nan 8.280 nan 0.000 0.521 35 P HA 0.172 nan 4.420 nan 0.000 0.245 35 P C 0.275 177.576 177.300 0.002 0.000 1.206 35 P CA 0.413 63.472 63.100 -0.068 0.000 0.781 35 P CB 1.032 32.688 31.700 -0.074 0.000 0.994 36 G N -0.840 107.974 108.800 0.023 0.000 2.333 36 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.330 36 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.330 36 G C -1.622 173.300 174.900 0.037 0.000 1.465 36 G CA -0.824 44.301 45.100 0.041 0.000 0.996 36 G HN -0.209 nan 8.290 nan 0.000 0.655 37 E N 0.381 120.604 120.200 0.039 0.000 2.328 37 E HA 0.441 4.789 4.350 -0.003 0.000 0.265 37 E C 1.308 177.923 176.600 0.024 0.000 1.057 37 E CA 1.433 57.853 56.400 0.033 0.000 0.916 37 E CB 0.900 30.618 29.700 0.030 0.000 0.993 37 E HN 2.055 nan 8.360 nan 0.000 0.446 38 G N 3.035 111.846 108.800 0.018 0.000 2.213 38 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.236 38 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.236 38 G C 0.264 175.165 174.900 0.003 0.000 0.991 38 G CA -0.071 45.035 45.100 0.010 0.000 0.629 38 G HN 0.404 nan 8.290 nan 0.000 0.517 39 L N 0.787 122.011 121.223 0.002 0.000 2.343 39 L HA 0.767 5.106 4.340 -0.003 0.000 0.275 39 L C 0.108 176.960 176.870 -0.030 0.000 1.056 39 L CA -1.237 53.600 54.840 -0.005 0.000 0.804 39 L CB 1.932 43.994 42.059 0.006 0.000 1.203 39 L HN -0.066 nan 8.230 nan 0.000 0.440 40 V N 3.463 123.358 119.914 -0.031 0.000 2.483 40 V HA 0.331 4.449 4.120 -0.003 0.000 0.297 40 V C -0.399 175.670 176.094 -0.043 0.000 1.027 40 V CA -0.449 61.819 62.300 -0.053 0.000 0.855 40 V CB 2.123 33.915 31.823 -0.052 0.000 0.995 40 V HN 0.493 nan 8.190 nan 0.000 0.424 41 L N 7.724 128.909 121.223 -0.063 0.000 2.257 41 L HA 0.772 5.111 4.340 -0.003 0.000 0.290 41 L C 0.141 176.982 176.870 -0.047 0.000 1.044 41 L CA 0.204 55.018 54.840 -0.043 0.000 0.810 41 L CB 0.166 42.188 42.059 -0.062 0.000 1.193 41 L HN 0.884 nan 8.230 nan 0.000 0.425 42 R N 3.333 123.815 120.500 -0.030 0.000 2.781 42 R HA 0.717 5.055 4.340 -0.003 0.000 0.268 42 R C -2.986 173.254 176.300 -0.101 0.000 1.047 42 R CA -1.940 54.113 56.100 -0.079 0.000 0.925 42 R CB 0.228 30.468 30.300 -0.099 0.000 1.246 42 R HN 0.184 nan 8.270 nan 0.000 0.456 43 P HA 0.106 nan 4.420 nan 0.000 0.274 43 P C -0.904 176.301 177.300 -0.157 0.000 1.246 43 P CA -0.660 62.177 63.100 -0.438 0.000 0.795 43 P CB 0.433 31.499 31.700 -1.057 0.000 1.006 44 L N 2.918 124.122 121.223 -0.032 0.000 2.380 44 L HA 0.269 4.607 4.340 -0.003 0.000 0.273 44 L C -0.194 176.761 176.870 0.142 0.000 1.138 44 L CA 0.055 54.898 54.840 0.005 0.000 0.832 44 L CB -0.446 41.608 42.059 -0.009 0.000 1.124 44 L HN 0.583 nan 8.230 nan 0.000 0.454 45 C N 1.586 120.885 119.300 -0.002 0.000 2.595 45 C HA 0.638 5.096 4.460 -0.003 0.000 0.338 45 C C 1.765 176.574 174.990 -0.302 0.000 1.219 45 C CA 0.095 59.053 59.018 -0.100 0.000 1.811 45 C CB 1.023 28.706 27.740 -0.095 0.000 2.313 45 C HN 0.953 nan 8.230 nan 0.000 0.499 46 T N -0.892 113.316 114.554 -0.577 0.000 3.007 46 T HA -0.022 4.326 4.350 -0.003 0.000 0.270 46 T C 1.659 176.334 174.700 -0.042 0.000 1.107 46 T CA 1.414 63.317 62.100 -0.328 0.000 1.118 46 T CB -0.484 68.119 68.868 -0.442 0.000 0.889 46 T HN 1.204 nan 8.240 nan 0.000 0.506 47 A N 2.122 124.882 122.820 -0.100 0.000 2.014 47 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 47 A C 2.098 179.640 177.584 -0.070 0.000 1.163 47 A CA 1.126 53.122 52.037 -0.068 0.000 0.652 47 A CB -0.602 18.360 19.000 -0.063 0.000 0.808 47 A HN 0.402 nan 8.150 nan 0.000 0.449 48 D N -0.157 120.190 120.400 -0.088 0.000 2.280 48 D HA -0.186 4.453 4.640 -0.003 0.000 0.206 48 D C 1.671 177.927 176.300 -0.074 0.000 0.988 48 D CA 0.985 54.931 54.000 -0.091 0.000 0.886 48 D CB -0.291 40.394 40.800 -0.191 0.000 0.914 48 D HN 0.338 nan 8.370 nan 0.000 0.473 49 L N 1.850 122.971 121.223 -0.170 0.000 2.011 49 L HA -0.278 4.060 4.340 -0.003 0.000 0.225 49 L C 1.653 178.490 176.870 -0.056 0.000 1.084 49 L CA 1.841 56.541 54.840 -0.233 0.000 0.791 49 L CB -0.812 41.050 42.059 -0.327 0.000 0.898 49 L HN 0.038 nan 8.230 nan 0.000 0.440 50 N N -0.153 118.518 118.700 -0.047 0.000 2.289 50 N HA -0.138 4.601 4.740 -0.003 0.000 0.184 50 N C 1.088 176.604 175.510 0.010 0.000 1.016 50 N CA 1.072 54.111 53.050 -0.018 0.000 0.872 50 N CB -0.318 38.155 38.487 -0.023 0.000 0.973 50 N HN 0.505 nan 8.380 nan 0.000 0.433 51 R N 0.472 120.985 120.500 0.021 0.000 2.752 51 R HA 0.204 4.542 4.340 -0.003 0.000 0.279 51 R C 0.674 177.016 176.300 0.070 0.000 1.212 51 R CA 0.204 56.325 56.100 0.035 0.000 1.169 51 R CB -0.102 30.211 30.300 0.021 0.000 1.286 51 R HN 0.149 nan 8.270 nan 0.000 0.564 52 G N 1.034 109.884 108.800 0.083 0.000 2.162 52 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 52 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 52 G C 0.529 175.495 174.900 0.110 0.000 0.976 52 G CA 0.233 45.384 45.100 0.085 0.000 0.655 52 G HN 0.478 nan 8.290 nan 0.000 0.533 53 F N 0.736 120.668 119.950 -0.031 0.000 2.091 53 F HA 0.054 4.576 4.527 -0.009 0.000 0.299 53 F C 2.193 177.884 175.800 -0.181 0.000 1.103 53 F CA 2.312 60.241 58.000 -0.119 0.000 1.228 53 F CB -0.398 38.487 39.000 -0.192 0.000 0.984 53 F HN 0.183 nan 8.300 nan 0.000 0.477 54 F N 0.251 120.109 119.950 -0.153 0.000 2.259 54 F HA -0.053 4.468 4.527 -0.009 0.000 0.298 54 F C 2.154 177.864 175.800 -0.149 0.000 1.088 54 F CA 0.963 58.829 58.000 -0.223 0.000 1.358 54 F CB -0.661 38.266 39.000 -0.122 0.000 1.040 54 F HN -0.185 nan 8.300 nan 0.000 0.505 55 K N 0.385 120.827 120.400 0.070 0.000 2.074 55 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 55 K C 1.997 178.584 176.600 -0.022 0.000 1.048 55 K CA 1.404 57.707 56.287 0.026 0.000 0.926 55 K CB -0.851 31.666 32.500 0.027 0.000 0.713 55 K HN 0.110 nan 8.250 nan 0.000 0.444 56 V N 0.442 120.314 119.914 -0.070 0.000 2.407 56 V HA -0.123 3.995 4.120 -0.003 0.000 0.245 56 V C 2.145 178.153 176.094 -0.143 0.000 1.041 56 V CA 1.205 63.450 62.300 -0.091 0.000 1.040 56 V CB -0.396 31.382 31.823 -0.076 0.000 0.671 56 V HN 0.214 nan 8.190 nan 0.000 0.455 57 L N 0.834 121.892 121.223 -0.275 0.000 2.042 57 L HA -0.135 4.204 4.340 -0.003 0.000 0.210 57 L C 2.564 179.377 176.870 -0.096 0.000 1.076 57 L CA 1.811 56.494 54.840 -0.261 0.000 0.749 57 L CB -0.984 40.799 42.059 -0.459 0.000 0.893 57 L HN 0.500 nan 8.230 nan 0.000 0.432 58 G N -1.407 107.368 108.800 -0.042 0.000 2.501 58 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.220 58 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.220 58 G C 1.462 176.357 174.900 -0.010 0.000 1.114 58 G CA 0.267 45.369 45.100 0.003 0.000 0.757 58 G HN 0.416 nan 8.290 nan 0.000 0.559 59 Q N -0.796 118.989 119.800 -0.026 0.000 2.083 59 Q HA 0.164 4.503 4.340 -0.003 0.000 0.198 59 Q C 2.454 178.441 176.000 -0.021 0.000 0.969 59 Q CA 0.500 56.289 55.803 -0.023 0.000 0.838 59 Q CB -0.148 28.573 28.738 -0.029 0.000 0.900 59 Q HN 0.434 nan 8.270 nan 0.000 0.436 60 L N -0.487 120.720 121.223 -0.028 0.000 2.109 60 L HA -0.013 4.325 4.340 -0.003 0.000 0.207 60 L C 0.843 177.709 176.870 -0.007 0.000 1.086 60 L CA 1.017 55.845 54.840 -0.021 0.000 0.760 60 L CB 0.506 42.549 42.059 -0.027 0.000 0.910 60 L HN 0.198 nan 8.230 nan 0.000 0.437 61 T N -1.837 112.716 114.554 -0.001 0.000 2.717 61 T HA 0.078 4.427 4.350 -0.003 0.000 0.315 61 T C -1.506 173.207 174.700 0.022 0.000 1.746 61 T CA -0.846 61.262 62.100 0.013 0.000 1.001 61 T CB 0.909 69.789 68.868 0.020 0.000 1.673 61 T HN -0.002 nan 8.240 nan 0.000 0.498 62 E N 2.391 122.608 120.200 0.028 0.000 2.652 62 E HA 0.167 4.515 4.350 -0.003 0.000 0.255 62 E C 0.238 176.872 176.600 0.057 0.000 0.952 62 E CA 0.613 57.033 56.400 0.035 0.000 0.947 62 E CB 0.300 30.019 29.700 0.032 0.000 0.912 62 E HN 0.678 nan 8.360 nan 0.000 0.489 63 T N 0.113 114.704 114.554 0.063 0.000 2.815 63 T HA 0.564 4.912 4.350 -0.003 0.000 0.289 63 T C 0.602 175.314 174.700 0.020 0.000 1.000 63 T CA -0.501 61.653 62.100 0.090 0.000 0.958 63 T CB 1.649 70.648 68.868 0.218 0.000 0.944 63 T HN 0.307 nan 8.240 nan 0.000 0.442 64 G N 1.946 110.749 108.800 0.005 0.000 2.608 64 G HA2 0.439 4.398 3.960 -0.003 0.000 0.212 64 G HA3 0.439 4.398 3.960 -0.003 0.000 0.212 64 G C 0.296 175.153 174.900 -0.073 0.000 1.572 64 G CA -0.087 45.000 45.100 -0.022 0.000 1.064 64 G HN 1.570 nan 8.290 nan 0.000 0.556 65 V N -0.869 119.004 119.914 -0.069 0.000 2.368 65 V HA 0.583 4.701 4.120 -0.003 0.000 0.266 65 V C -0.348 175.671 176.094 -0.125 0.000 1.045 65 V CA -0.951 61.291 62.300 -0.098 0.000 0.899 65 V CB 0.751 32.537 31.823 -0.062 0.000 1.006 65 V HN 0.339 nan 8.190 nan 0.000 0.470 66 V N 5.890 125.667 119.914 -0.229 0.000 2.350 66 V HA 0.495 4.613 4.120 -0.003 0.000 0.276 66 V C 0.814 176.801 176.094 -0.179 0.000 1.028 66 V CA 0.123 62.264 62.300 -0.264 0.000 0.860 66 V CB 1.050 32.478 31.823 -0.659 0.000 0.990 66 V HN 1.142 nan 8.190 nan 0.000 0.453 67 S N 5.348 121.007 115.700 -0.067 0.000 2.617 67 S HA 0.414 4.882 4.470 -0.003 0.000 0.269 67 S C -1.766 172.851 174.600 0.028 0.000 1.292 67 S CA -1.096 57.089 58.200 -0.025 0.000 1.010 67 S CB 1.371 64.571 63.200 0.001 0.000 0.944 67 S HN 0.495 nan 8.310 nan 0.000 0.536 68 P HA -0.099 nan 4.420 nan 0.000 0.215 68 P C 1.571 178.963 177.300 0.153 0.000 1.157 68 P CA 1.052 64.210 63.100 0.096 0.000 0.859 68 P CB -0.047 31.681 31.700 0.047 0.000 0.786 69 E N 0.548 120.803 120.200 0.091 0.000 2.110 69 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 69 E C 1.973 178.629 176.600 0.094 0.000 0.988 69 E CA 1.320 57.768 56.400 0.079 0.000 0.804 69 E CB -1.166 28.561 29.700 0.046 0.000 0.745 69 E HN 0.383 nan 8.360 nan 0.000 0.458 70 Q N -0.493 119.372 119.800 0.108 0.000 2.172 70 Q HA -0.056 4.283 4.340 -0.003 0.000 0.200 70 Q C 1.953 178.062 176.000 0.181 0.000 0.964 70 Q CA 1.082 56.953 55.803 0.115 0.000 0.855 70 Q CB -0.166 28.628 28.738 0.095 0.000 0.918 70 Q HN 0.337 nan 8.270 nan 0.000 0.444 71 F N 0.426 120.436 119.950 0.100 0.000 2.206 71 F HA -0.113 4.416 4.527 0.004 0.000 0.298 71 F C 1.826 177.720 175.800 0.157 0.000 1.090 71 F CA 1.212 59.318 58.000 0.178 0.000 1.323 71 F CB 0.064 39.196 39.000 0.221 0.000 1.028 71 F HN -0.020 nan 8.300 nan 0.000 0.492 72 M N -0.096 119.516 119.600 0.021 0.000 2.288 72 M HA -0.100 4.378 4.480 -0.003 0.000 0.266 72 M C 2.253 178.542 176.300 -0.020 0.000 1.072 72 M CA 1.225 56.467 55.300 -0.097 0.000 1.132 72 M CB -0.486 32.122 32.600 0.013 0.000 1.386 72 M HN 0.076 nan 8.290 nan 0.000 0.432 73 K N 0.672 121.083 120.400 0.018 0.000 2.002 73 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 73 K C 2.035 178.647 176.600 0.021 0.000 1.048 73 K CA 1.754 58.057 56.287 0.027 0.000 0.930 73 K CB 0.064 32.582 32.500 0.030 0.000 0.714 73 K HN 0.170 nan 8.250 nan 0.000 0.438 74 S N 0.867 116.570 115.700 0.006 0.000 2.351 74 S HA -0.188 4.281 4.470 -0.003 0.000 0.220 74 S C 1.618 176.173 174.600 -0.075 0.000 1.035 74 S CA 1.645 59.838 58.200 -0.012 0.000 1.031 74 S CB -0.593 62.620 63.200 0.022 0.000 0.928 74 S HN 0.410 nan 8.310 nan 0.000 0.433 75 F N 2.529 122.283 119.950 -0.326 0.000 2.120 75 F HA -0.230 4.298 4.527 0.002 0.000 0.300 75 F C 2.727 178.386 175.800 -0.235 0.000 1.095 75 F CA 1.964 59.741 58.000 -0.372 0.000 1.249 75 F CB -0.495 38.147 39.000 -0.598 0.000 0.995 75 F HN 0.175 nan 8.300 nan 0.000 0.480 76 E N -1.001 119.249 120.200 0.082 0.000 2.051 76 E HA -0.313 4.035 4.350 -0.003 0.000 0.192 76 E C 2.111 178.683 176.600 -0.046 0.000 0.991 76 E CA 1.682 58.114 56.400 0.054 0.000 0.799 76 E CB -0.813 28.935 29.700 0.079 0.000 0.748 76 E HN 0.801 nan 8.360 nan 0.000 0.449 77 H N -0.759 118.239 119.070 -0.121 0.000 2.462 77 H HA 0.140 4.694 4.556 -0.003 0.000 0.292 77 H C 2.067 177.274 175.328 -0.202 0.000 1.049 77 H CA 1.979 57.952 56.048 -0.125 0.000 1.334 77 H CB -0.146 29.558 29.762 -0.096 0.000 1.404 77 H HN 0.264 nan 8.280 nan 0.000 0.544 78 M N -0.197 119.124 119.600 -0.465 0.000 2.200 78 M HA -0.100 4.378 4.480 -0.003 0.000 0.265 78 M C 2.371 178.406 176.300 -0.441 0.000 1.066 78 M CA 1.308 56.209 55.300 -0.665 0.000 1.127 78 M CB -0.048 32.062 32.600 -0.817 0.000 1.379 78 M HN 0.205 nan 8.290 nan 0.000 0.420 79 K N 0.797 120.914 120.400 -0.472 0.000 2.057 79 K HA -0.183 4.135 4.320 -0.003 0.000 0.206 79 K C 1.995 178.464 176.600 -0.218 0.000 1.050 79 K CA 1.430 57.499 56.287 -0.363 0.000 0.935 79 K CB 0.019 32.313 32.500 -0.344 0.000 0.715 79 K HN 0.092 nan 8.250 nan 0.000 0.439 80 K N 0.665 120.947 120.400 -0.196 0.000 2.032 80 K HA -0.153 4.165 4.320 -0.003 0.000 0.209 80 K C 2.094 178.613 176.600 -0.134 0.000 1.048 80 K CA 2.092 58.300 56.287 -0.132 0.000 0.927 80 K CB -0.159 32.285 32.500 -0.093 0.000 0.712 80 K HN 0.232 nan 8.250 nan 0.000 0.441 81 S N -1.058 114.523 115.700 -0.199 0.000 2.383 81 S HA -0.080 4.388 4.470 -0.003 0.000 0.229 81 S C 1.749 176.319 174.600 -0.049 0.000 1.030 81 S CA 1.269 59.398 58.200 -0.117 0.000 1.002 81 S CB -0.669 62.477 63.200 -0.090 0.000 0.829 81 S HN 0.584 nan 8.310 nan 0.000 0.467 82 G N 1.116 109.872 108.800 -0.073 0.000 2.184 82 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.264 82 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.264 82 G C 0.418 175.313 174.900 -0.008 0.000 0.975 82 G CA 0.562 45.626 45.100 -0.061 0.000 0.642 82 G HN 0.575 nan 8.290 nan 0.000 0.536 83 D N -0.829 119.597 120.400 0.043 0.000 2.350 83 D HA 0.233 4.871 4.640 -0.003 0.000 0.213 83 D C 0.439 176.711 176.300 -0.046 0.000 1.031 83 D CA 0.281 54.328 54.000 0.079 0.000 0.861 83 D CB 0.155 40.967 40.800 0.019 0.000 0.926 83 D HN 0.524 nan 8.370 nan 0.000 0.520 84 Y N -0.401 119.793 120.300 -0.177 0.000 2.387 84 Y HA 0.342 4.891 4.550 -0.002 0.000 0.336 84 Y C -0.466 175.124 175.900 -0.516 0.000 1.067 84 Y CA -0.831 57.166 58.100 -0.171 0.000 1.114 84 Y CB 1.238 39.586 38.460 -0.187 0.000 1.208 84 Y HN -0.197 nan 8.280 nan 0.000 0.458 85 Y N 1.725 121.967 120.300 -0.097 0.000 2.592 85 Y HA 0.362 4.910 4.550 -0.003 0.000 0.354 85 Y C -0.841 175.079 175.900 0.032 0.000 1.063 85 Y CA -1.010 56.880 58.100 -0.350 0.000 1.205 85 Y CB 0.791 38.829 38.460 -0.703 0.000 1.106 85 Y HN 0.245 nan 8.280 nan 0.000 0.649 86 V N 1.790 121.882 119.914 0.297 0.000 2.455 86 V HA 0.291 4.409 4.120 -0.003 0.000 0.273 86 V C 0.268 176.576 176.094 0.356 0.000 1.045 86 V CA 0.062 62.536 62.300 0.290 0.000 0.976 86 V CB 0.832 32.786 31.823 0.219 0.000 0.993 86 V HN 0.587 nan 8.190 nan 0.000 0.475 87 T N 4.944 119.677 114.554 0.298 0.000 2.840 87 T HA 0.619 4.967 4.350 -0.003 0.000 0.287 87 T C -0.338 174.478 174.700 0.193 0.000 0.991 87 T CA -0.450 61.821 62.100 0.285 0.000 0.964 87 T CB 1.576 70.625 68.868 0.302 0.000 0.954 87 T HN 0.701 nan 8.240 nan 0.000 0.438 88 V N 0.901 120.896 119.914 0.135 0.000 2.864 88 V HA 0.918 5.036 4.120 -0.003 0.000 0.314 88 V C -0.671 175.468 176.094 0.075 0.000 1.073 88 V CA -0.974 61.395 62.300 0.114 0.000 0.956 88 V CB 1.954 33.824 31.823 0.078 0.000 1.023 88 V HN 0.565 nan 8.190 nan 0.000 0.435 89 V N 2.761 122.723 119.914 0.079 0.000 2.378 89 V HA 0.518 4.637 4.120 -0.003 0.000 0.288 89 V C -0.088 176.033 176.094 0.046 0.000 1.016 89 V CA -0.267 62.063 62.300 0.051 0.000 0.840 89 V CB 1.212 33.069 31.823 0.056 0.000 0.994 89 V HN 1.059 nan 8.190 nan 0.000 0.431 90 E N 3.643 123.857 120.200 0.023 0.000 2.166 90 E HA 0.195 4.543 4.350 -0.003 0.000 0.275 90 E C -1.040 175.567 176.600 0.011 0.000 0.941 90 E CA -0.618 55.794 56.400 0.019 0.000 0.784 90 E CB 1.495 31.198 29.700 0.005 0.000 1.115 90 E HN 0.742 nan 8.360 nan 0.000 0.399 91 D N 4.967 125.377 120.400 0.017 0.000 2.359 91 D HA 0.021 4.659 4.640 -0.003 0.000 0.250 91 D C 1.029 177.333 176.300 0.006 0.000 1.264 91 D CA -0.097 53.911 54.000 0.013 0.000 0.911 91 D CB 1.123 41.933 40.800 0.017 0.000 1.056 91 D HN 0.233 nan 8.370 nan 0.000 0.499 92 V N 3.532 123.446 119.914 0.000 0.000 2.261 92 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 92 V C 2.376 178.469 176.094 -0.002 0.000 1.047 92 V CA 1.871 64.168 62.300 -0.005 0.000 1.015 92 V CB -0.642 31.174 31.823 -0.011 0.000 0.642 92 V HN 0.629 nan 8.190 nan 0.000 0.446 93 T N -0.847 113.708 114.554 0.001 0.000 3.496 93 T HA 0.099 4.448 4.350 -0.003 0.000 0.253 93 T C 0.920 175.623 174.700 0.004 0.000 1.134 93 T CA 0.698 62.800 62.100 0.002 0.000 0.993 93 T CB -0.463 68.407 68.868 0.004 0.000 1.018 93 T HN 0.370 nan 8.240 nan 0.000 0.571 94 L N -1.210 120.015 121.223 0.004 0.000 3.227 94 L HA 0.344 4.682 4.340 -0.003 0.000 0.287 94 L C 1.489 178.363 176.870 0.005 0.000 1.161 94 L CA 0.061 54.904 54.840 0.006 0.000 1.048 94 L CB 0.306 42.371 42.059 0.009 0.000 1.541 94 L HN 0.309 nan 8.230 nan 0.000 0.590 95 G N 1.437 110.239 108.800 0.004 0.000 2.272 95 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.280 95 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.280 95 G C -0.206 174.701 174.900 0.010 0.000 1.067 95 G CA 0.272 45.374 45.100 0.003 0.000 0.902 95 G HN 0.301 nan 8.290 nan 0.000 0.500 96 Q N -0.695 119.114 119.800 0.016 0.000 2.305 96 Q HA 0.615 4.953 4.340 -0.003 0.000 0.271 96 Q C 0.176 176.199 176.000 0.037 0.000 1.046 96 Q CA -0.911 54.908 55.803 0.027 0.000 0.798 96 Q CB 1.117 29.869 28.738 0.023 0.000 1.286 96 Q HN 0.197 nan 8.270 nan 0.000 0.435 97 I N 4.018 124.624 120.570 0.059 0.000 2.556 97 I HA 0.017 4.186 4.170 -0.003 0.000 0.284 97 I C 1.197 177.353 176.117 0.066 0.000 1.114 97 I CA 0.371 61.721 61.300 0.083 0.000 1.418 97 I CB 0.502 38.598 38.000 0.160 0.000 1.394 97 I HN 0.661 nan 8.210 nan 0.000 0.552 98 V N 2.863 122.814 119.914 0.061 0.000 3.556 98 V HA 0.730 4.848 4.120 -0.003 0.000 0.287 98 V C 0.450 176.574 176.094 0.049 0.000 1.422 98 V CA 0.305 62.633 62.300 0.046 0.000 1.038 98 V CB 0.280 32.126 31.823 0.039 0.000 0.850 98 V HN 0.793 nan 8.190 nan 0.000 0.437 99 A N -0.733 122.129 122.820 0.070 0.000 2.594 99 A HA 0.781 5.099 4.320 -0.003 0.000 0.296 99 A C -0.654 176.998 177.584 0.113 0.000 1.061 99 A CA 0.250 52.332 52.037 0.074 0.000 0.689 99 A CB 1.676 20.721 19.000 0.076 0.000 1.280 99 A HN 0.332 nan 8.150 nan 0.000 0.406 100 T N -0.423 114.197 114.554 0.109 0.000 2.894 100 T HA 0.850 5.198 4.350 -0.003 0.000 0.309 100 T C -1.220 173.556 174.700 0.127 0.000 1.208 100 T CA 0.406 62.603 62.100 0.162 0.000 1.016 100 T CB 1.467 70.482 68.868 0.245 0.000 1.192 100 T HN 2.410 nan 8.240 nan 0.000 0.491 101 A N 2.082 124.992 122.820 0.150 0.000 2.589 101 A HA 0.729 5.047 4.320 -0.003 0.000 0.296 101 A C -0.739 176.930 177.584 0.141 0.000 1.062 101 A CA -0.702 51.407 52.037 0.121 0.000 0.686 101 A CB 1.782 20.840 19.000 0.098 0.000 1.282 101 A HN 0.721 nan 8.150 nan 0.000 0.404 102 T N 1.988 116.613 114.554 0.117 0.000 2.792 102 T HA 0.527 4.875 4.350 -0.003 0.000 0.280 102 T C -0.697 174.043 174.700 0.067 0.000 0.990 102 T CA -0.273 61.905 62.100 0.131 0.000 0.960 102 T CB 1.048 70.014 68.868 0.164 0.000 0.939 102 T HN 0.699 nan 8.240 nan 0.000 0.439 103 L N 5.005 126.262 121.223 0.056 0.000 2.289 103 L HA 0.659 4.997 4.340 -0.003 0.000 0.285 103 L C -1.070 175.782 176.870 -0.030 0.000 1.049 103 L CA -0.417 54.404 54.840 -0.031 0.000 0.804 103 L CB 0.306 42.282 42.059 -0.138 0.000 1.195 103 L HN 0.607 nan 8.230 nan 0.000 0.428 104 I N 5.856 126.351 120.570 -0.125 0.000 2.498 104 I HA 0.360 4.528 4.170 -0.003 0.000 0.290 104 I C -0.814 175.167 176.117 -0.227 0.000 1.032 104 I CA -0.782 60.369 61.300 -0.248 0.000 1.073 104 I CB 1.995 39.791 38.000 -0.341 0.000 1.251 104 I HN 0.351 nan 8.210 nan 0.000 0.426 105 I N 5.095 125.530 120.570 -0.226 0.000 2.304 105 I HA 0.303 4.472 4.170 -0.003 0.000 0.291 105 I C 0.268 176.242 176.117 -0.240 0.000 1.018 105 I CA -0.240 60.917 61.300 -0.238 0.000 1.260 105 I CB 0.776 38.660 38.000 -0.192 0.000 1.390 105 I HN 0.628 nan 8.210 nan 0.000 0.475 106 E N 5.146 125.207 120.200 -0.232 0.000 2.197 106 E HA 0.302 4.651 4.350 -0.003 0.000 0.281 106 E C -0.921 175.523 176.600 -0.259 0.000 0.995 106 E CA -0.662 55.643 56.400 -0.158 0.000 0.808 106 E CB 1.111 30.758 29.700 -0.088 0.000 1.093 106 E HN 0.440 nan 8.360 nan 0.000 0.394 107 H N 2.305 121.319 119.070 -0.094 0.000 2.502 107 H HA 0.325 4.879 4.556 -0.003 0.000 0.327 107 H C -0.218 174.978 175.328 -0.221 0.000 1.099 107 H CA -0.204 55.762 56.048 -0.135 0.000 1.323 107 H CB 0.892 30.564 29.762 -0.150 0.000 1.450 107 H HN 0.201 nan 8.280 nan 0.000 0.502 108 K N 1.894 122.211 120.400 -0.138 0.000 2.433 108 K HA 0.273 4.592 4.320 -0.003 0.000 0.252 108 K C -0.451 175.973 176.600 -0.294 0.000 1.015 108 K CA -0.761 55.401 56.287 -0.208 0.000 0.860 108 K CB 1.485 33.976 32.500 -0.015 0.000 1.359 108 K HN 0.330 nan 8.250 nan 0.000 0.452 109 F N 0.747 120.720 119.950 0.039 0.000 2.656 109 F HA 0.185 4.711 4.527 -0.002 0.000 0.291 109 F C 1.360 177.145 175.800 -0.024 0.000 1.122 109 F CA -0.383 57.624 58.000 0.012 0.000 1.427 109 F CB 0.101 39.107 39.000 0.009 0.000 1.125 109 F HN 0.435 nan 8.300 nan 0.000 0.583 110 I N -2.117 118.518 120.570 0.109 0.000 3.079 110 I HA 0.110 4.279 4.170 -0.003 0.000 0.295 110 I C 0.563 176.625 176.117 -0.091 0.000 1.094 110 I CA -0.543 60.738 61.300 -0.032 0.000 1.295 110 I CB 0.080 38.042 38.000 -0.063 0.000 1.443 110 I HN 0.192 nan 8.210 nan 0.000 0.607 111 H N 1.319 120.283 119.070 -0.177 0.000 2.604 111 H HA -0.170 4.384 4.556 -0.003 0.000 0.321 111 H C 0.803 176.014 175.328 -0.194 0.000 1.132 111 H CA 0.886 56.769 56.048 -0.276 0.000 1.129 111 H CB -1.457 27.920 29.762 -0.642 0.000 1.526 111 H HN 0.905 nan 8.280 nan 0.000 0.415 112 S N -1.319 114.357 115.700 -0.039 0.000 3.550 112 S HA -0.255 4.213 4.470 -0.003 0.000 0.372 112 S C 0.777 175.387 174.600 0.017 0.000 0.966 112 S CA 0.941 59.138 58.200 -0.004 0.000 1.229 112 S CB -1.684 61.513 63.200 -0.004 0.000 0.917 112 S HN 0.946 nan 8.310 nan 0.000 0.496 113 C N -1.257 118.067 119.300 0.041 0.000 4.545 113 C HA -0.057 4.402 4.460 -0.003 0.000 0.300 113 C C 1.177 176.178 174.990 0.018 0.000 1.337 113 C CA 0.355 59.410 59.018 0.063 0.000 2.032 113 C CB -2.789 25.018 27.740 0.111 0.000 1.236 113 C HN 1.392 nan 8.230 nan 0.000 0.774 114 A N 0.482 123.286 122.820 -0.027 0.000 2.296 114 A HA 0.644 4.963 4.320 -0.003 0.000 0.264 114 A C 0.296 177.893 177.584 0.021 0.000 1.097 114 A CA 0.040 52.063 52.037 -0.023 0.000 0.811 114 A CB 0.513 19.403 19.000 -0.183 0.000 1.072 114 A HN 0.628 nan 8.150 nan 0.000 0.495 115 K N -0.275 120.145 120.400 0.034 0.000 2.166 115 K HA 0.600 4.918 4.320 -0.003 0.000 0.245 115 K C -0.634 175.983 176.600 0.029 0.000 0.967 115 K CA -0.647 55.583 56.287 -0.094 0.000 0.863 115 K CB 1.752 34.108 32.500 -0.241 0.000 1.107 115 K HN 0.803 nan 8.250 nan 0.000 0.436 116 R N -1.264 119.179 120.500 -0.095 0.000 2.740 116 R HA 0.560 4.898 4.340 -0.003 0.000 0.273 116 R C -0.635 175.548 176.300 -0.195 0.000 0.998 116 R CA -0.928 55.076 56.100 -0.160 0.000 0.900 116 R CB 1.029 31.240 30.300 -0.149 0.000 1.223 116 R HN 0.627 nan 8.270 nan 0.000 0.466 117 G N 1.357 110.033 108.800 -0.207 0.000 2.389 117 G HA2 0.614 4.572 3.960 -0.003 0.000 0.328 117 G HA3 0.614 4.572 3.960 -0.003 0.000 0.328 117 G C -0.887 173.932 174.900 -0.135 0.000 1.133 117 G CA -1.054 43.939 45.100 -0.179 0.000 0.891 117 G HN 0.395 nan 8.290 nan 0.000 0.485 118 R N 0.975 121.401 120.500 -0.123 0.000 2.513 118 R HA 0.395 4.733 4.340 -0.003 0.000 0.301 118 R C -1.263 174.987 176.300 -0.083 0.000 0.968 118 R CA -0.747 55.296 56.100 -0.095 0.000 0.872 118 R CB 2.647 32.894 30.300 -0.088 0.000 1.177 118 R HN 0.321 nan 8.270 nan 0.000 0.444 119 V N 3.880 123.744 119.914 -0.084 0.000 2.364 119 V HA 0.219 4.337 4.120 -0.003 0.000 0.272 119 V C 0.084 176.131 176.094 -0.078 0.000 1.036 119 V CA -0.250 62.002 62.300 -0.080 0.000 0.880 119 V CB 1.191 32.944 31.823 -0.117 0.000 0.991 119 V HN 0.595 nan 8.190 nan 0.000 0.460 120 E N 2.508 122.694 120.200 -0.022 0.000 2.277 120 E HA 0.398 4.746 4.350 -0.003 0.000 0.266 120 E C -0.525 176.094 176.600 0.031 0.000 0.901 120 E CA -0.635 55.766 56.400 0.001 0.000 0.782 120 E CB 1.605 31.328 29.700 0.039 0.000 1.228 120 E HN 0.675 nan 8.360 nan 0.000 0.424 121 D N 0.157 120.573 120.400 0.026 0.000 2.718 121 D HA -0.124 4.514 4.640 -0.003 0.000 0.242 121 D C -0.667 175.653 176.300 0.035 0.000 1.123 121 D CA 0.489 54.509 54.000 0.033 0.000 0.690 121 D CB -1.501 39.334 40.800 0.059 0.000 1.059 121 D HN 0.029 nan 8.370 nan 0.000 0.429 122 V N 0.761 120.694 119.914 0.032 0.000 2.368 122 V HA 0.452 4.570 4.120 -0.003 0.000 0.266 122 V C 0.574 176.675 176.094 0.012 0.000 1.045 122 V CA -0.485 61.843 62.300 0.045 0.000 0.899 122 V CB 1.817 33.695 31.823 0.091 0.000 1.006 122 V HN 0.180 nan 8.190 nan 0.000 0.470 123 V N 6.790 126.706 119.914 0.004 0.000 2.668 123 V HA 0.593 4.711 4.120 -0.003 0.000 0.304 123 V C -0.685 175.403 176.094 -0.011 0.000 1.071 123 V CA -0.324 61.963 62.300 -0.022 0.000 0.894 123 V CB 2.473 34.272 31.823 -0.041 0.000 1.008 123 V HN 0.553 nan 8.190 nan 0.000 0.425 124 V N 5.474 125.373 119.914 -0.026 0.000 2.427 124 V HA 0.485 4.603 4.120 -0.003 0.000 0.286 124 V C 0.805 176.890 176.094 -0.015 0.000 1.034 124 V CA -0.131 62.163 62.300 -0.010 0.000 0.893 124 V CB 1.604 33.417 31.823 -0.017 0.000 0.982 124 V HN 1.045 nan 8.190 nan 0.000 0.452 125 S N 2.587 118.287 115.700 -0.000 0.000 2.554 125 S HA -0.083 4.386 4.470 -0.003 0.000 0.290 125 S C 1.240 175.835 174.600 -0.008 0.000 1.309 125 S CA -0.125 58.074 58.200 -0.003 0.000 1.047 125 S CB 0.250 63.455 63.200 0.009 0.000 0.828 125 S HN 0.850 nan 8.310 nan 0.000 0.509 126 D N 2.620 123.014 120.400 -0.010 0.000 2.158 126 D HA -0.119 4.520 4.640 -0.003 0.000 0.197 126 D C 1.701 177.998 176.300 -0.004 0.000 0.995 126 D CA 1.526 55.520 54.000 -0.010 0.000 0.846 126 D CB -0.097 40.698 40.800 -0.009 0.000 0.941 126 D HN 0.656 nan 8.370 nan 0.000 0.456 127 E N -0.633 119.568 120.200 0.001 0.000 2.110 127 E HA -0.095 4.254 4.350 -0.003 0.000 0.193 127 E C 0.863 177.468 176.600 0.009 0.000 0.988 127 E CA 0.595 56.998 56.400 0.006 0.000 0.804 127 E CB 0.033 29.739 29.700 0.009 0.000 0.745 127 E HN 0.256 nan 8.360 nan 0.000 0.458 128 C N 2.299 121.606 119.300 0.011 0.000 2.683 128 C HA 0.422 4.880 4.460 -0.003 0.000 0.371 128 C C 0.288 175.288 174.990 0.016 0.000 1.330 128 C CA -1.239 57.791 59.018 0.018 0.000 1.664 128 C CB -1.116 26.640 27.740 0.028 0.000 2.051 128 C HN 0.109 nan 8.230 nan 0.000 0.544 132 Q N 0.421 120.304 119.800 0.138 0.000 2.460 132 Q HA -0.221 4.117 4.340 -0.003 0.000 0.248 132 Q C 0.839 177.001 176.000 0.270 0.000 0.847 132 Q CA 0.714 56.638 55.803 0.201 0.000 1.214 132 Q CB -1.886 27.025 28.738 0.288 0.000 1.523 132 Q HN 0.358 nan 8.270 nan 0.000 0.602 133 L N -1.248 120.090 121.223 0.191 0.000 2.012 133 L HA -0.170 4.169 4.340 -0.003 0.000 0.210 133 L C 2.407 179.408 176.870 0.219 0.000 1.073 133 L CA 1.842 56.793 54.840 0.184 0.000 0.748 133 L CB -0.781 41.347 42.059 0.114 0.000 0.891 133 L HN 0.445 nan 8.230 nan 0.000 0.431 134 G N 0.269 109.183 108.800 0.191 0.000 2.476 134 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.218 134 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.218 134 G C 1.706 176.895 174.900 0.482 0.000 1.164 134 G CA 0.939 46.184 45.100 0.241 0.000 0.768 134 G HN 0.321 nan 8.290 nan 0.000 0.560 135 K N -0.544 120.168 120.400 0.520 0.000 2.026 135 K HA -0.015 4.303 4.320 -0.003 0.000 0.208 135 K C 2.412 179.445 176.600 0.722 0.000 1.048 135 K CA 1.051 57.702 56.287 0.606 0.000 0.929 135 K CB -0.344 32.225 32.500 0.115 0.000 0.713 135 K HN 0.271 nan 8.250 nan 0.000 0.439 136 L N 1.619 123.248 121.223 0.676 0.000 2.017 136 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 136 L C 1.922 179.003 176.870 0.351 0.000 1.073 136 L CA 1.521 56.696 54.840 0.558 0.000 0.745 136 L CB -0.439 41.807 42.059 0.312 0.000 0.894 136 L HN 0.123 nan 8.230 nan 0.000 0.432 137 L N -1.586 119.785 121.223 0.247 0.000 2.027 137 L HA -0.210 4.128 4.340 -0.003 0.000 0.206 137 L C 2.479 179.402 176.870 0.088 0.000 1.074 137 L CA 0.734 55.667 54.840 0.155 0.000 0.745 137 L CB -0.614 41.525 42.059 0.133 0.000 0.898 137 L HN 0.274 nan 8.230 nan 0.000 0.433 138 L N -0.753 120.452 121.223 -0.029 0.000 2.056 138 L HA -0.198 4.140 4.340 -0.003 0.000 0.207 138 L C 2.756 179.395 176.870 -0.385 0.000 1.078 138 L CA 1.793 56.393 54.840 -0.400 0.000 0.749 138 L CB -0.940 40.487 42.059 -1.053 0.000 0.901 138 L HN 0.302 nan 8.230 nan 0.000 0.433 139 S N -1.259 114.411 115.700 -0.051 0.000 2.387 139 S HA -0.135 4.334 4.470 -0.003 0.000 0.226 139 S C 1.921 176.738 174.600 0.361 0.000 1.026 139 S CA 1.660 60.047 58.200 0.312 0.000 0.972 139 S CB 0.021 63.595 63.200 0.623 0.000 0.814 139 S HN 0.466 nan 8.310 nan 0.000 0.477 140 T N 3.428 118.248 114.554 0.444 0.000 2.595 140 T HA -0.032 4.316 4.350 -0.003 0.000 0.264 140 T C 1.791 176.597 174.700 0.177 0.000 1.058 140 T CA 1.619 63.938 62.100 0.365 0.000 1.166 140 T CB -0.680 68.305 68.868 0.196 0.000 0.863 140 T HN 0.300 nan 8.240 nan 0.000 0.415 141 L N 0.757 122.040 121.223 0.099 0.000 2.013 141 L HA -0.185 4.154 4.340 -0.003 0.000 0.212 141 L C 2.956 179.823 176.870 -0.006 0.000 1.073 141 L CA 1.556 56.408 54.840 0.019 0.000 0.753 141 L CB -1.432 40.633 42.059 0.010 0.000 0.890 141 L HN 0.366 nan 8.230 nan 0.000 0.432 142 T N 0.452 115.025 114.554 0.032 0.000 2.635 142 T HA -0.222 4.127 4.350 -0.003 0.000 0.267 142 T C 1.986 176.679 174.700 -0.012 0.000 1.040 142 T CA 1.403 63.522 62.100 0.032 0.000 1.156 142 T CB -0.307 68.621 68.868 0.101 0.000 0.863 142 T HN 0.213 nan 8.240 nan 0.000 0.430 143 L N 0.208 121.451 121.223 0.033 0.000 2.093 143 L HA -0.050 4.289 4.340 -0.003 0.000 0.208 143 L C 2.479 179.345 176.870 -0.007 0.000 1.085 143 L CA 0.628 55.483 54.840 0.024 0.000 0.755 143 L CB -0.561 41.555 42.059 0.095 0.000 0.904 143 L HN 0.227 nan 8.230 nan 0.000 0.435 144 L N 0.246 121.459 121.223 -0.018 0.000 2.012 144 L HA -0.250 4.089 4.340 -0.003 0.000 0.210 144 L C 2.870 179.637 176.870 -0.172 0.000 1.073 144 L CA 2.335 57.117 54.840 -0.098 0.000 0.748 144 L CB -0.774 41.192 42.059 -0.154 0.000 0.891 144 L HN 0.410 nan 8.230 nan 0.000 0.431 145 S N -0.986 114.605 115.700 -0.183 0.000 2.365 145 S HA -0.249 4.220 4.470 -0.003 0.000 0.225 145 S C 1.607 176.113 174.600 -0.156 0.000 1.039 145 S CA 0.987 59.064 58.200 -0.205 0.000 1.033 145 S CB -0.744 62.347 63.200 -0.181 0.000 0.887 145 S HN 0.375 nan 8.310 nan 0.000 0.447 146 K N 2.249 122.577 120.400 -0.119 0.000 2.243 146 K HA 0.150 4.468 4.320 -0.003 0.000 0.232 146 K C 0.407 176.966 176.600 -0.069 0.000 1.237 146 K CA 0.422 56.654 56.287 -0.092 0.000 1.161 146 K CB -0.156 32.294 32.500 -0.084 0.000 1.505 146 K HN 0.752 nan 8.250 nan 0.000 0.271 147 K N 0.980 121.335 120.400 -0.075 0.000 1.266 147 K HA 0.009 4.327 4.320 -0.003 0.000 0.084 147 K C -0.050 176.512 176.600 -0.063 0.000 2.319 147 K CA 0.038 56.293 56.287 -0.053 0.000 0.984 147 K CB -0.560 31.917 32.500 -0.038 0.000 2.557 147 K HN 0.240 nan 8.250 nan 0.000 0.330 148 L N 2.476 123.633 121.223 -0.110 0.000 2.688 148 L HA 0.355 4.694 4.340 -0.003 0.000 0.234 148 L C -0.369 176.448 176.870 -0.088 0.000 1.192 148 L CA 0.220 54.991 54.840 -0.115 0.000 0.984 148 L CB -0.817 41.108 42.059 -0.223 0.000 1.232 148 L HN 0.308 nan 8.230 nan 0.000 0.465 149 N N -1.414 117.249 118.700 -0.062 0.000 2.693 149 N HA -0.191 4.547 4.740 -0.003 0.000 0.249 149 N C 0.047 175.537 175.510 -0.033 0.000 1.119 149 N CA 0.078 53.106 53.050 -0.035 0.000 0.717 149 N CB -1.156 37.324 38.487 -0.011 0.000 1.071 149 N HN 0.388 nan 8.380 nan 0.000 0.555 150 C N 1.005 120.259 119.300 -0.076 0.000 2.648 150 C HA 0.003 4.462 4.460 -0.003 0.000 0.415 150 C C 2.118 177.087 174.990 -0.035 0.000 1.366 150 C CA -0.239 58.731 59.018 -0.080 0.000 1.756 150 C CB -1.360 26.280 27.740 -0.167 0.000 2.549 150 C HN 0.500 nan 8.230 nan 0.000 0.597 151 Y N 3.240 123.463 120.300 -0.129 0.000 2.263 151 Y HA 0.038 4.587 4.550 -0.002 0.000 0.292 151 Y C 0.917 176.723 175.900 -0.156 0.000 1.130 151 Y CA 0.956 58.972 58.100 -0.140 0.000 1.179 151 Y CB -0.164 38.197 38.460 -0.164 0.000 0.998 151 Y HN 0.679 nan 8.280 nan 0.000 0.532 152 K N 0.530 120.397 120.400 -0.888 0.000 2.399 152 K HA 0.660 4.978 4.320 -0.003 0.000 0.260 152 K C -1.859 174.469 176.600 -0.454 0.000 1.049 152 K CA -1.098 54.779 56.287 -0.683 0.000 0.890 152 K CB 2.498 34.494 32.500 -0.841 0.000 1.430 152 K HN 0.256 nan 8.250 nan 0.000 0.459 153 I N 1.025 121.396 120.570 -0.331 0.000 2.656 153 I HA 0.371 4.539 4.170 -0.003 0.000 0.292 153 I C -1.469 174.608 176.117 -0.067 0.000 1.144 153 I CA -0.115 61.073 61.300 -0.186 0.000 1.038 153 I CB 2.439 40.365 38.000 -0.122 0.000 1.244 153 I HN 0.995 nan 8.210 nan 0.000 0.420 154 T N 4.867 119.407 114.554 -0.023 0.000 2.907 154 T HA 0.882 5.230 4.350 -0.003 0.000 0.290 154 T C -0.805 173.874 174.700 -0.035 0.000 1.066 154 T CA -0.731 61.383 62.100 0.022 0.000 1.012 154 T CB 1.926 70.766 68.868 -0.048 0.000 1.184 154 T HN 0.742 nan 8.240 nan 0.000 0.522 155 L N -2.194 118.950 121.223 -0.132 0.000 2.671 155 L HA 0.981 5.319 4.340 -0.003 0.000 0.259 155 L C -1.517 175.155 176.870 -0.330 0.000 1.021 155 L CA -1.212 53.463 54.840 -0.275 0.000 0.871 155 L CB 1.185 42.974 42.059 -0.449 0.000 1.472 155 L HN 0.584 nan 8.230 nan 0.000 0.410 156 E N 0.357 120.324 120.200 -0.388 0.000 2.207 156 E HA 0.823 5.171 4.350 -0.003 0.000 0.270 156 E C -0.899 175.479 176.600 -0.370 0.000 0.927 156 E CA -0.203 55.931 56.400 -0.443 0.000 0.799 156 E CB 1.948 31.195 29.700 -0.755 0.000 1.172 156 E HN 1.024 nan 8.360 nan 0.000 0.404 157 C N 0.830 119.965 119.300 -0.274 0.000 3.284 157 C HA 0.595 5.053 4.460 -0.003 0.000 0.338 157 C C -0.747 174.215 174.990 -0.046 0.000 1.237 157 C CA -1.215 57.719 59.018 -0.140 0.000 1.276 157 C CB -0.459 27.205 27.740 -0.126 0.000 1.601 157 C HN 0.770 nan 8.230 nan 0.000 0.494 158 L N 2.157 123.385 121.223 0.008 0.000 2.479 158 L HA 0.308 4.646 4.340 -0.003 0.000 0.270 158 L C -1.172 175.727 176.870 0.049 0.000 1.236 158 L CA -0.981 53.875 54.840 0.026 0.000 0.823 158 L CB 0.025 42.101 42.059 0.029 0.000 1.098 158 L HN 0.502 nan 8.230 nan 0.000 0.500 159 P HA -0.209 nan 4.420 nan 0.000 0.215 159 P C 1.159 178.495 177.300 0.061 0.000 1.157 159 P CA 1.255 64.384 63.100 0.049 0.000 0.874 159 P CB 0.012 31.733 31.700 0.036 0.000 0.790 160 Q N -0.826 119.002 119.800 0.047 0.000 2.389 160 Q HA -0.174 4.165 4.340 -0.003 0.000 0.213 160 Q C 1.198 177.232 176.000 0.057 0.000 0.989 160 Q CA 1.372 57.198 55.803 0.039 0.000 0.891 160 Q CB -0.910 27.840 28.738 0.020 0.000 0.923 160 Q HN 0.354 nan 8.270 nan 0.000 0.455 161 N N -1.185 117.577 118.700 0.104 0.000 2.197 161 N HA 0.085 4.823 4.740 -0.003 0.000 0.201 161 N C 1.161 176.854 175.510 0.306 0.000 1.148 161 N CA 0.100 53.250 53.050 0.167 0.000 0.883 161 N CB 0.481 39.097 38.487 0.215 0.000 1.012 161 N HN 0.026 nan 8.380 nan 0.000 0.507 162 V N 1.173 121.230 119.914 0.238 0.000 2.231 162 V HA -0.268 3.850 4.120 -0.003 0.000 0.250 162 V C 2.494 178.711 176.094 0.204 0.000 1.058 162 V CA 2.447 64.885 62.300 0.230 0.000 1.022 162 V CB -1.212 30.685 31.823 0.123 0.000 0.640 162 V HN 0.354 nan 8.190 nan 0.000 0.445 163 G N -1.072 107.804 108.800 0.126 0.000 2.513 163 G HA2 -0.374 3.585 3.960 -0.003 0.000 0.219 163 G HA3 -0.374 3.585 3.960 -0.003 0.000 0.219 163 G C 1.538 176.468 174.900 0.050 0.000 1.160 163 G CA 1.246 46.389 45.100 0.071 0.000 0.767 163 G HN 0.517 nan 8.290 nan 0.000 0.571 164 F N 0.675 120.571 119.950 -0.091 0.000 2.091 164 F HA -0.142 4.384 4.527 -0.002 0.000 0.299 164 F C 2.363 178.078 175.800 -0.143 0.000 1.103 164 F CA 1.428 59.307 58.000 -0.201 0.000 1.228 164 F CB -0.284 38.495 39.000 -0.367 0.000 0.984 164 F HN 0.202 nan 8.300 nan 0.000 0.477 165 Y N 0.437 120.778 120.300 0.068 0.000 2.509 165 Y HA -0.023 4.525 4.550 -0.003 0.000 0.293 165 Y C 2.207 178.180 175.900 0.123 0.000 1.133 165 Y CA 1.007 59.142 58.100 0.058 0.000 1.283 165 Y CB -0.639 37.815 38.460 -0.010 0.000 1.001 165 Y HN 0.055 nan 8.280 nan 0.000 0.555 166 K N 0.102 120.568 120.400 0.111 0.000 2.288 166 K HA -0.118 4.200 4.320 -0.003 0.000 0.201 166 K C 2.059 178.603 176.600 -0.095 0.000 1.048 166 K CA 1.218 57.540 56.287 0.058 0.000 0.956 166 K CB -0.023 32.489 32.500 0.019 0.000 0.746 166 K HN 0.209 nan 8.250 nan 0.000 0.461 167 K N -0.317 119.865 120.400 -0.362 0.000 2.555 167 K HA 0.000 4.319 4.320 -0.003 0.000 0.193 167 K C 1.077 177.233 176.600 -0.741 0.000 1.032 167 K CA 0.716 56.638 56.287 -0.607 0.000 1.004 167 K CB -0.748 31.270 32.500 -0.803 0.000 0.804 167 K HN 0.162 nan 8.250 nan 0.000 0.496 168 F N 0.270 120.197 119.950 -0.038 0.000 2.678 168 F HA 0.475 5.001 4.527 -0.003 0.000 0.305 168 F C 1.648 177.456 175.800 0.012 0.000 1.090 168 F CA -0.467 57.558 58.000 0.041 0.000 1.272 168 F CB 0.492 39.611 39.000 0.199 0.000 1.060 168 F HN 0.331 nan 8.300 nan 0.000 0.576 169 G N 0.063 108.927 108.800 0.105 0.000 2.149 169 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.235 169 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.235 169 G C -0.224 174.644 174.900 -0.054 0.000 1.018 169 G CA -0.522 44.573 45.100 -0.007 0.000 0.728 169 G HN 0.342 nan 8.290 nan 0.000 0.508 170 Y N 0.320 120.655 120.300 0.058 0.000 2.316 170 Y HA 0.623 5.172 4.550 -0.002 0.000 0.324 170 Y C 1.153 177.067 175.900 0.023 0.000 1.267 170 Y CA 0.565 58.688 58.100 0.037 0.000 1.311 170 Y CB 1.717 40.222 38.460 0.075 0.000 1.267 170 Y HN 0.427 nan 8.280 nan 0.000 0.516 171 T N -1.950 112.693 114.554 0.149 0.000 2.883 171 T HA 0.518 4.866 4.350 -0.003 0.000 0.301 171 T C -1.268 173.474 174.700 0.071 0.000 1.158 171 T CA -1.003 61.149 62.100 0.087 0.000 1.007 171 T CB 0.730 69.618 68.868 0.034 0.000 1.186 171 T HN 0.343 nan 8.240 nan 0.000 0.499 172 V N 3.501 123.447 119.914 0.053 0.000 2.493 172 V HA 0.254 4.372 4.120 -0.003 0.000 0.292 172 V C 0.968 177.077 176.094 0.026 0.000 1.016 172 V CA 0.097 62.418 62.300 0.036 0.000 1.097 172 V CB 0.262 32.105 31.823 0.033 0.000 0.947 172 V HN 1.020 nan 8.190 nan 0.000 0.479 173 S N 3.708 119.420 115.700 0.020 0.000 2.652 173 S HA 0.245 4.714 4.470 -0.003 0.000 0.270 173 S C 1.052 175.665 174.600 0.022 0.000 1.243 173 S CA -0.752 57.459 58.200 0.018 0.000 0.999 173 S CB 1.131 64.341 63.200 0.015 0.000 0.973 173 S HN 0.831 nan 8.310 nan 0.000 0.544 174 E N 0.371 120.585 120.200 0.024 0.000 2.481 174 E HA -0.013 4.335 4.350 -0.003 0.000 0.195 174 E C -0.299 176.319 176.600 0.031 0.000 1.047 174 E CA 0.410 56.826 56.400 0.026 0.000 0.867 174 E CB 0.168 29.883 29.700 0.024 0.000 0.858 174 E HN 0.587 nan 8.360 nan 0.000 0.513 175 E N 2.101 122.322 120.200 0.036 0.000 2.259 175 E HA 0.151 4.499 4.350 -0.003 0.000 0.281 175 E C -0.216 176.419 176.600 0.059 0.000 1.027 175 E CA -0.471 55.956 56.400 0.045 0.000 0.838 175 E CB 0.640 30.370 29.700 0.049 0.000 1.066 175 E HN 0.039 nan 8.360 nan 0.000 0.401 176 N N 1.440 120.177 118.700 0.061 0.000 2.399 176 N HA 0.037 4.775 4.740 -0.003 0.000 0.250 176 N C -0.934 174.659 175.510 0.138 0.000 1.272 176 N CA 0.115 53.214 53.050 0.081 0.000 0.928 176 N CB 0.279 38.797 38.487 0.051 0.000 1.158 176 N HN 0.446 nan 8.380 nan 0.000 0.463 177 Y N 0.929 121.227 120.300 -0.005 0.000 2.328 177 Y HA 0.446 4.994 4.550 -0.003 0.000 0.337 177 Y C -0.764 175.129 175.900 -0.011 0.000 0.966 177 Y CA -0.675 57.420 58.100 -0.009 0.000 1.136 177 Y CB 0.617 39.069 38.460 -0.014 0.000 1.170 177 Y HN 0.356 nan 8.280 nan 0.000 0.470 178 M N 6.500 125.869 119.600 -0.384 0.000 2.383 178 M HA 0.481 4.959 4.480 -0.003 0.000 0.325 178 M C -1.244 174.746 176.300 -0.516 0.000 1.092 178 M CA -0.613 54.478 55.300 -0.348 0.000 0.961 178 M CB 1.869 34.373 32.600 -0.161 0.000 1.672 178 M HN 0.782 nan 8.290 nan 0.000 0.438 179 C N 2.472 121.533 119.300 -0.398 0.000 2.971 179 C HA 0.882 5.340 4.460 -0.003 0.000 0.310 179 C C -1.216 173.629 174.990 -0.241 0.000 1.285 179 C CA -0.449 58.359 59.018 -0.350 0.000 1.593 179 C CB 2.377 29.910 27.740 -0.346 0.000 2.076 179 C HN 1.052 nan 8.230 nan 0.000 0.472 180 R N 3.122 123.461 120.500 -0.269 0.000 2.508 180 R HA 0.569 4.907 4.340 -0.003 0.000 0.283 180 R C -0.938 175.050 176.300 -0.520 0.000 1.120 180 R CA -0.445 55.462 56.100 -0.322 0.000 0.958 180 R CB 0.996 31.118 30.300 -0.296 0.000 1.215 180 R HN 0.920 nan 8.270 nan 0.000 0.427 181 R N 2.579 122.810 120.500 -0.447 0.000 2.602 181 R HA 0.557 4.895 4.340 -0.003 0.000 0.237 181 R C -0.573 175.343 176.300 -0.640 0.000 1.219 181 R CA -0.549 55.249 56.100 -0.503 0.000 1.121 181 R CB 0.607 30.789 30.300 -0.197 0.000 1.408 181 R HN 0.270 nan 8.270 nan 0.000 0.559 182 F N 0.000 119.953 119.950 0.006 0.000 2.286 182 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 182 F CA 0.000 58.003 58.000 0.006 0.000 1.383 182 F CB 0.000 39.005 39.000 0.008 0.000 1.145 182 F HN 0.000 nan 8.300 nan 0.000 0.574