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 3gkz_1_A DATA FIRST_RESID 9 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SGYWSWIRQF PGNKLDYMGY DATA SEQUENCE ISYRGSTYYN PSLKSRISIT RDTSKNQVYL QLKSVSSEDT ATYYcSYFDS DATA SEQUENCE DDYAMEYWGQ GTSVTVSXXX XXXXXXSGGG GSQIVLTQSP AIMSASPGEK DATA SEQUENCE VTLTcSASSS VSSSHLYWYQ QKPGSSPKLW IYSTSNLASG VPARFSGSGS DATA SEQUENCE GTSYSLTISS MEAEDAASYF cHQWSSFPFT FGSGTKLEIK RA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.470 176.600 -0.216 0.000 1.382 9 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 9 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 10 V N 1.979 121.703 119.914 -0.316 0.000 2.610 10 V HA 0.409 4.573 4.120 0.074 0.000 0.298 10 V C -2.067 173.908 176.094 -0.199 0.000 1.067 10 V CA -0.075 62.002 62.300 -0.372 0.000 0.894 10 V CB 1.629 33.024 31.823 -0.712 0.000 1.015 10 V HN 0.272 nan 8.190 nan 0.000 0.432 11 Q N 6.074 125.826 119.800 -0.081 0.000 2.342 11 Q HA 0.778 5.162 4.340 0.074 0.000 0.267 11 Q C -1.348 174.668 176.000 0.026 0.000 1.038 11 Q CA -0.652 55.159 55.803 0.013 0.000 0.832 11 Q CB 2.983 31.735 28.738 0.023 0.000 1.323 11 Q HN 0.764 nan 8.270 nan 0.000 0.448 12 L N 1.992 123.258 121.223 0.072 0.000 2.354 12 L HA 0.548 4.932 4.340 0.074 0.000 0.269 12 L C -0.717 176.193 176.870 0.066 0.000 1.005 12 L CA -0.864 54.012 54.840 0.061 0.000 0.819 12 L CB 1.889 43.994 42.059 0.076 0.000 1.311 12 L HN 0.616 nan 8.230 nan 0.000 0.423 13 Q N 0.703 120.528 119.800 0.042 0.000 2.269 13 Q HA 0.540 4.924 4.340 0.074 0.000 0.263 13 Q C -1.589 174.447 176.000 0.060 0.000 0.983 13 Q CA -0.949 54.888 55.803 0.056 0.000 0.777 13 Q CB 2.340 31.106 28.738 0.047 0.000 1.273 13 Q HN 0.466 nan 8.270 nan 0.000 0.440 14 E N 1.518 121.770 120.200 0.087 0.000 2.313 14 E HA 0.600 4.995 4.350 0.074 0.000 0.272 14 E C -0.753 175.915 176.600 0.114 0.000 1.038 14 E CA -0.261 56.226 56.400 0.146 0.000 0.863 14 E CB 1.605 31.430 29.700 0.208 0.000 1.060 14 E HN 0.711 nan 8.360 nan 0.000 0.402 15 S N -0.009 115.765 115.700 0.123 0.000 2.550 15 S HA 0.914 5.428 4.470 0.074 0.000 0.270 15 S C -0.208 174.420 174.600 0.047 0.000 1.145 15 S CA -0.430 57.812 58.200 0.070 0.000 0.852 15 S CB 1.893 65.128 63.200 0.058 0.000 1.119 15 S HN 0.907 nan 8.310 nan 0.000 0.465 16 G N 0.744 109.549 108.800 0.010 0.000 2.337 16 G HA2 0.483 4.487 3.960 0.074 0.000 0.298 16 G HA3 0.483 4.487 3.960 0.074 0.000 0.298 16 G C -3.519 171.356 174.900 -0.042 0.000 1.335 16 G CA -0.802 44.282 45.100 -0.027 0.000 0.875 16 G HN 0.748 nan 8.290 nan 0.000 0.579 17 P HA 0.237 nan 4.420 nan 0.000 0.267 17 P C 0.951 178.216 177.300 -0.058 0.000 1.200 17 P CA 0.354 63.421 63.100 -0.054 0.000 0.772 17 P CB 0.997 32.659 31.700 -0.063 0.000 0.855 18 S N 1.280 116.958 115.700 -0.036 0.000 2.548 18 S HA 0.195 4.709 4.470 0.074 0.000 0.215 18 S C 0.261 174.848 174.600 -0.022 0.000 0.976 18 S CA -0.044 58.141 58.200 -0.025 0.000 0.908 18 S CB -0.176 63.017 63.200 -0.010 0.000 0.781 18 S HN 0.304 nan 8.310 nan 0.000 0.519 19 L N 1.203 122.408 121.223 -0.030 0.000 2.455 19 L HA 0.760 5.144 4.340 0.074 0.000 0.264 19 L C -1.565 175.283 176.870 -0.037 0.000 0.968 19 L CA -0.640 54.185 54.840 -0.025 0.000 0.827 19 L CB 2.275 44.325 42.059 -0.015 0.000 1.317 19 L HN 0.038 nan 8.230 nan 0.000 0.407 20 V N 3.591 123.483 119.914 -0.036 0.000 2.888 20 V HA 0.501 4.666 4.120 0.074 0.000 0.309 20 V C -0.546 175.530 176.094 -0.031 0.000 1.114 20 V CA -1.053 61.221 62.300 -0.044 0.000 0.940 20 V CB 2.288 34.072 31.823 -0.066 0.000 1.021 20 V HN 0.671 nan 8.190 nan 0.000 0.426 21 K N 3.457 123.838 120.400 -0.031 0.000 2.185 21 K HA 0.449 4.814 4.320 0.074 0.000 0.271 21 K C -2.606 173.979 176.600 -0.025 0.000 1.013 21 K CA -1.551 54.721 56.287 -0.024 0.000 0.943 21 K CB 0.834 33.320 32.500 -0.024 0.000 0.998 21 K HN 0.357 nan 8.250 nan 0.000 0.468 22 P HA -0.057 nan 4.420 nan 0.000 0.266 22 P C -0.270 177.015 177.300 -0.024 0.000 1.193 22 P CA 0.586 63.675 63.100 -0.018 0.000 0.770 22 P CB 0.598 32.290 31.700 -0.014 0.000 0.836 23 S N -2.028 113.656 115.700 -0.026 0.000 2.608 23 S HA -0.244 4.271 4.470 0.074 0.000 0.256 23 S C 0.574 175.151 174.600 -0.038 0.000 1.270 23 S CA 1.218 59.400 58.200 -0.030 0.000 1.465 23 S CB -1.557 61.627 63.200 -0.026 0.000 1.833 23 S HN 0.754 nan 8.310 nan 0.000 0.641 24 Q N 0.880 120.655 119.800 -0.041 0.000 2.396 24 Q HA 0.385 4.769 4.340 0.074 0.000 0.221 24 Q C -0.370 175.591 176.000 -0.065 0.000 1.025 24 Q CA 0.307 56.080 55.803 -0.051 0.000 0.946 24 Q CB 0.614 29.322 28.738 -0.050 0.000 1.224 24 Q HN 0.357 nan 8.270 nan 0.000 0.539 25 T N 2.100 116.608 114.554 -0.077 0.000 2.829 25 T HA 0.389 4.784 4.350 0.074 0.000 0.282 25 T C -0.628 173.998 174.700 -0.122 0.000 0.990 25 T CA -0.532 61.509 62.100 -0.098 0.000 1.028 25 T CB 0.562 69.371 68.868 -0.097 0.000 0.951 25 T HN 0.483 nan 8.240 nan 0.000 0.460 26 L N 2.908 124.036 121.223 -0.158 0.000 2.275 26 L HA 0.618 5.002 4.340 0.074 0.000 0.288 26 L C -0.571 176.152 176.870 -0.245 0.000 1.046 26 L CA -0.159 54.553 54.840 -0.215 0.000 0.805 26 L CB 0.855 42.745 42.059 -0.281 0.000 1.193 26 L HN 0.563 nan 8.230 nan 0.000 0.426 27 S N 6.345 121.911 115.700 -0.224 0.000 2.605 27 S HA 0.640 5.155 4.470 0.074 0.000 0.308 27 S C -0.673 173.808 174.600 -0.198 0.000 1.113 27 S CA -0.539 57.539 58.200 -0.203 0.000 1.049 27 S CB 1.462 64.581 63.200 -0.134 0.000 1.001 27 S HN 0.509 nan 8.310 nan 0.000 0.480 28 L N 2.054 123.125 121.223 -0.253 0.000 2.354 28 L HA 0.705 5.089 4.340 0.074 0.000 0.264 28 L C -0.266 176.618 176.870 0.024 0.000 1.008 28 L CA -0.643 54.091 54.840 -0.177 0.000 0.819 28 L CB 2.500 44.338 42.059 -0.368 0.000 1.339 28 L HN 0.481 nan 8.230 nan 0.000 0.420 29 T N 0.117 114.777 114.554 0.177 0.000 2.863 29 T HA 0.309 4.703 4.350 0.074 0.000 0.285 29 T C -1.230 173.622 174.700 0.253 0.000 1.009 29 T CA -0.365 61.869 62.100 0.223 0.000 0.989 29 T CB 1.777 70.755 68.868 0.185 0.000 1.004 29 T HN 0.602 nan 8.240 nan 0.000 0.455 30 c N 3.333 122.021 118.600 0.146 0.000 2.316 30 c HA 0.668 5.282 4.570 0.074 0.000 0.324 30 c C 0.076 174.115 174.090 -0.085 0.000 1.226 30 c CA -0.457 55.888 56.329 0.028 0.000 1.450 30 c CB -0.884 41.546 42.510 -0.133 0.000 2.123 30 c HN 0.879 nan 8.230 nan 0.000 0.454 31 S N 4.515 120.189 115.700 -0.043 0.000 2.452 31 S HA 0.490 5.004 4.470 0.074 0.000 0.284 31 S C -0.059 174.514 174.600 -0.045 0.000 1.171 31 S CA -0.525 57.640 58.200 -0.058 0.000 1.064 31 S CB 1.055 64.243 63.200 -0.021 0.000 0.967 31 S HN 1.053 nan 8.310 nan 0.000 0.484 32 V N 1.883 121.755 119.914 -0.070 0.000 2.472 32 V HA 0.944 5.109 4.120 0.074 0.000 0.290 32 V C -0.027 176.039 176.094 -0.045 0.000 1.037 32 V CA -0.498 61.779 62.300 -0.039 0.000 0.908 32 V CB 1.088 32.896 31.823 -0.025 0.000 0.985 32 V HN 0.876 nan 8.190 nan 0.000 0.454 33 T N 0.853 115.383 114.554 -0.040 0.000 2.896 33 T HA 0.982 5.376 4.350 0.074 0.000 0.297 33 T C 0.167 174.828 174.700 -0.066 0.000 1.108 33 T CA -0.078 61.996 62.100 -0.043 0.000 1.004 33 T CB 1.372 70.225 68.868 -0.025 0.000 1.159 33 T HN 2.571 nan 8.240 nan 0.000 0.499 34 G N 0.917 109.679 108.800 -0.063 0.000 2.331 34 G HA2 0.138 4.142 3.960 0.074 0.000 0.479 34 G HA3 0.138 4.142 3.960 0.074 0.000 0.479 34 G C -1.483 173.367 174.900 -0.083 0.000 1.262 34 G CA -0.682 44.370 45.100 -0.081 0.000 1.029 34 G HN 0.931 nan 8.290 nan 0.000 0.487 35 D N 0.795 121.138 120.400 -0.095 0.000 2.390 35 D HA 0.398 5.083 4.640 0.074 0.000 0.236 35 D C 1.565 177.813 176.300 -0.086 0.000 1.189 35 D CA 0.939 54.891 54.000 -0.079 0.000 0.887 35 D CB 0.947 41.700 40.800 -0.078 0.000 1.198 35 D HN 0.873 nan 8.370 nan 0.000 0.444 36 S N -0.131 115.538 115.700 -0.052 0.000 2.580 36 S HA 0.263 4.777 4.470 0.074 0.000 0.261 36 S C 0.033 174.606 174.600 -0.045 0.000 1.366 36 S CA -0.720 57.462 58.200 -0.029 0.000 0.996 36 S CB 0.796 63.993 63.200 -0.004 0.000 0.902 36 S HN 0.263 nan 8.310 nan 0.000 0.566 37 V N 0.931 120.849 119.914 0.007 0.000 2.841 37 V HA 0.556 4.720 4.120 0.074 0.000 0.310 37 V C 0.767 176.832 176.094 -0.050 0.000 1.090 37 V CA -0.183 62.109 62.300 -0.013 0.000 0.930 37 V CB 2.088 33.947 31.823 0.060 0.000 1.014 37 V HN 1.172 nan 8.190 nan 0.000 0.425 38 T N -1.745 112.657 114.554 -0.254 0.000 3.084 38 T HA 0.445 4.839 4.350 0.074 0.000 0.270 38 T C 0.301 174.348 174.700 -1.089 0.000 1.008 38 T CA 0.425 62.202 62.100 -0.538 0.000 0.900 38 T CB 0.042 68.763 68.868 -0.245 0.000 1.084 38 T HN 1.097 nan 8.240 nan 0.000 0.538 39 S N -1.125 114.055 115.700 -0.865 0.000 2.654 39 S HA 0.710 5.224 4.470 0.074 0.000 0.267 39 S C -0.066 174.380 174.600 -0.258 0.000 1.151 39 S CA -0.274 57.551 58.200 -0.624 0.000 0.873 39 S CB 0.923 63.907 63.200 -0.361 0.000 1.181 39 S HN 1.722 nan 8.310 nan 0.000 0.489 40 G N -0.569 108.018 108.800 -0.354 0.000 0.000 40 G HA2 0.330 4.334 3.960 0.074 0.000 0.000 40 G HA3 0.330 4.334 3.960 0.074 0.000 0.000 40 G C -1.978 172.476 174.900 -0.744 0.000 0.000 40 G CA -0.479 44.299 45.100 -0.537 0.000 0.000 40 G HN 1.460 nan 8.290 nan 0.000 0.000 41 Y N -1.415 118.512 120.300 -0.621 0.000 2.524 41 Y HA 0.708 5.305 4.550 0.078 0.000 0.347 41 Y C -0.219 175.428 175.900 -0.421 0.000 1.005 41 Y CA -1.141 56.758 58.100 -0.335 0.000 1.025 41 Y CB 1.910 40.134 38.460 -0.393 0.000 1.275 41 Y HN 0.645 nan 8.280 nan 0.000 0.460 42 W N 2.316 123.788 121.300 0.288 0.000 2.361 42 W HA 0.544 5.249 4.660 0.075 0.000 0.314 42 W C -0.771 175.838 176.519 0.149 0.000 1.041 42 W CA -0.744 56.704 57.345 0.171 0.000 1.241 42 W CB 2.255 31.787 29.460 0.120 0.000 1.279 42 W HN 0.439 nan 8.180 nan 0.000 0.436 43 S N 1.878 117.653 115.700 0.126 0.000 2.621 43 S HA 0.507 5.021 4.470 0.074 0.000 0.302 43 S C -1.328 173.140 174.600 -0.219 0.000 1.093 43 S CA -0.486 57.763 58.200 0.082 0.000 1.017 43 S CB 1.757 65.050 63.200 0.156 0.000 1.077 43 S HN 0.355 nan 8.310 nan 0.000 0.517 44 W N 1.774 123.017 121.300 -0.095 0.000 2.417 44 W HA 0.657 5.359 4.660 0.070 0.000 0.315 44 W C -0.708 175.661 176.519 -0.250 0.000 1.045 44 W CA -0.370 56.916 57.345 -0.098 0.000 1.221 44 W CB 0.773 30.224 29.460 -0.015 0.000 1.309 44 W HN 0.338 nan 8.180 nan 0.000 0.453 45 I N 4.731 125.308 120.570 0.012 0.000 2.498 45 I HA 0.507 4.722 4.170 0.074 0.000 0.290 45 I C -0.153 175.923 176.117 -0.067 0.000 1.032 45 I CA -1.377 59.862 61.300 -0.103 0.000 1.073 45 I CB 1.821 39.686 38.000 -0.226 0.000 1.251 45 I HN 0.399 nan 8.210 nan 0.000 0.426 46 R N 4.489 124.807 120.500 -0.303 0.000 2.832 46 R HA 0.680 5.065 4.340 0.074 0.000 0.271 46 R C -1.098 174.828 176.300 -0.623 0.000 0.996 46 R CA -0.950 54.796 56.100 -0.591 0.000 0.977 46 R CB 2.106 31.723 30.300 -1.138 0.000 1.168 46 R HN 0.577 nan 8.270 nan 0.000 0.482 47 Q N 2.315 121.784 119.800 -0.551 0.000 2.309 47 Q HA 0.320 4.705 4.340 0.074 0.000 0.270 47 Q C -1.480 174.280 176.000 -0.401 0.000 1.023 47 Q CA -0.649 54.889 55.803 -0.441 0.000 0.758 47 Q CB 1.172 29.816 28.738 -0.157 0.000 1.247 47 Q HN 0.569 nan 8.270 nan 0.000 0.455 48 F N 3.929 123.820 119.950 -0.098 0.000 2.403 48 F HA 0.375 4.940 4.527 0.064 0.000 0.320 48 F C -1.530 174.257 175.800 -0.022 0.000 1.176 48 F CA -1.763 56.203 58.000 -0.057 0.000 1.206 48 F CB 0.217 39.196 39.000 -0.036 0.000 1.235 48 F HN 0.447 nan 8.300 nan 0.000 0.565 49 P HA 0.140 nan 4.420 nan 0.000 0.267 49 P C 0.453 177.829 177.300 0.127 0.000 1.205 49 P CA 0.651 63.825 63.100 0.123 0.000 0.765 49 P CB 0.966 32.724 31.700 0.096 0.000 0.828 50 G N 3.093 111.957 108.800 0.107 0.000 2.231 50 G HA2 -0.222 3.782 3.960 0.074 0.000 0.206 50 G HA3 -0.222 3.782 3.960 0.074 0.000 0.206 50 G C 0.549 175.534 174.900 0.141 0.000 0.996 50 G CA 0.057 45.223 45.100 0.111 0.000 0.645 50 G HN 0.493 nan 8.290 nan 0.000 0.498 51 N N -1.167 117.613 118.700 0.133 0.000 2.925 51 N HA -0.144 4.640 4.740 0.074 0.000 0.244 51 N C 0.396 175.955 175.510 0.082 0.000 1.000 51 N CA 1.759 54.884 53.050 0.125 0.000 0.895 51 N CB -0.896 37.740 38.487 0.250 0.000 1.119 51 N HN 0.880 nan 8.380 nan 0.000 0.569 52 K N 1.940 122.421 120.400 0.135 0.000 2.379 52 K HA 0.348 4.713 4.320 0.074 0.000 0.284 52 K C -0.045 176.523 176.600 -0.053 0.000 1.044 52 K CA 0.016 56.385 56.287 0.136 0.000 0.974 52 K CB 0.299 32.965 32.500 0.277 0.000 0.962 52 K HN 0.205 nan 8.250 nan 0.000 0.474 53 L N 3.445 124.516 121.223 -0.254 0.000 2.312 53 L HA 0.333 4.717 4.340 0.074 0.000 0.281 53 L C -0.320 176.425 176.870 -0.209 0.000 1.070 53 L CA -0.506 54.025 54.840 -0.515 0.000 0.805 53 L CB 1.291 42.631 42.059 -1.198 0.000 1.174 53 L HN 0.719 nan 8.230 nan 0.000 0.434 54 D N 1.235 121.493 120.400 -0.237 0.000 2.549 54 D HA 0.162 4.846 4.640 0.074 0.000 0.251 54 D C -1.238 175.118 176.300 0.093 0.000 1.153 54 D CA -0.398 53.619 54.000 0.029 0.000 0.861 54 D CB 0.968 41.739 40.800 -0.047 0.000 1.207 54 D HN 0.222 nan 8.370 nan 0.000 0.543 55 Y N 4.535 124.966 120.300 0.219 0.000 2.436 55 Y HA 0.204 4.798 4.550 0.073 0.000 0.343 55 Y C 1.068 177.075 175.900 0.179 0.000 1.008 55 Y CA 0.201 58.448 58.100 0.245 0.000 1.241 55 Y CB 0.791 39.466 38.460 0.360 0.000 1.153 55 Y HN 0.493 nan 8.280 nan 0.000 0.521 56 M N 3.808 123.228 119.600 -0.299 0.000 2.325 56 M HA 0.254 4.779 4.480 0.074 0.000 0.265 56 M C 1.009 177.215 176.300 -0.156 0.000 1.094 56 M CA 1.168 56.380 55.300 -0.148 0.000 1.161 56 M CB 0.130 32.697 32.600 -0.055 0.000 1.358 56 M HN 0.816 nan 8.290 nan 0.000 0.446 57 G N -0.647 107.931 108.800 -0.371 0.000 2.343 57 G HA2 0.313 4.317 3.960 0.074 0.000 0.289 57 G HA3 0.313 4.317 3.960 0.074 0.000 0.289 57 G C -2.243 172.776 174.900 0.197 0.000 1.295 57 G CA -0.704 44.397 45.100 0.002 0.000 0.869 57 G HN 0.302 nan 8.290 nan 0.000 0.522 58 Y N -1.663 118.878 120.300 0.401 0.000 2.670 58 Y HA 0.871 5.463 4.550 0.071 0.000 0.334 58 Y C -1.292 174.871 175.900 0.439 0.000 1.185 58 Y CA -2.007 56.355 58.100 0.437 0.000 1.053 58 Y CB 1.454 40.216 38.460 0.505 0.000 1.298 58 Y HN 0.953 nan 8.280 nan 0.000 0.459 59 I N 2.798 123.877 120.570 0.848 0.000 2.499 59 I HA 0.583 4.797 4.170 0.074 0.000 0.288 59 I C -0.396 176.168 176.117 0.746 0.000 1.048 59 I CA -0.526 61.176 61.300 0.669 0.000 1.062 59 I CB 1.781 40.047 38.000 0.442 0.000 1.238 59 I HN 0.988 nan 8.210 nan 0.000 0.426 60 S N 5.613 121.677 115.700 0.607 0.000 2.686 60 S HA 0.161 4.675 4.470 0.074 0.000 0.270 60 S C 0.945 175.796 174.600 0.418 0.000 1.194 60 S CA -0.164 58.239 58.200 0.338 0.000 0.990 60 S CB 0.599 63.854 63.200 0.093 0.000 1.029 60 S HN 0.719 nan 8.310 nan 0.000 0.560 61 Y N 1.049 121.474 120.300 0.209 0.000 2.315 61 Y HA 0.032 4.626 4.550 0.073 0.000 0.288 61 Y C 2.076 178.063 175.900 0.143 0.000 1.154 61 Y CA 1.501 59.777 58.100 0.293 0.000 1.229 61 Y CB -0.096 38.448 38.460 0.140 0.000 0.980 61 Y HN 0.605 nan 8.280 nan 0.000 0.540 62 R N -0.559 119.994 120.500 0.088 0.000 2.466 62 R HA 0.223 4.607 4.340 0.074 0.000 0.279 62 R C 1.243 177.569 176.300 0.043 0.000 0.976 62 R CA 0.475 56.575 56.100 0.001 0.000 1.081 62 R CB -0.050 30.296 30.300 0.075 0.000 1.215 62 R HN 0.457 nan 8.270 nan 0.000 0.546 63 G N 0.708 109.559 108.800 0.084 0.000 2.166 63 G HA2 -0.304 3.700 3.960 0.074 0.000 0.260 63 G HA3 -0.304 3.700 3.960 0.074 0.000 0.260 63 G C 0.059 175.050 174.900 0.151 0.000 0.986 63 G CA 0.432 45.597 45.100 0.107 0.000 0.683 63 G HN 0.334 nan 8.290 nan 0.000 0.527 64 S N 0.835 116.659 115.700 0.206 0.000 2.548 64 S HA 0.590 5.104 4.470 0.074 0.000 0.277 64 S C 0.651 175.423 174.600 0.287 0.000 1.315 64 S CA 0.440 58.773 58.200 0.223 0.000 1.050 64 S CB 1.408 64.778 63.200 0.284 0.000 0.918 64 S HN 1.109 nan 8.310 nan 0.000 0.497 65 T N 0.574 115.175 114.554 0.078 0.000 2.932 65 T HA 0.668 5.063 4.350 0.074 0.000 0.289 65 T C -1.169 173.285 174.700 -0.410 0.000 1.039 65 T CA -0.750 61.271 62.100 -0.132 0.000 1.024 65 T CB 1.244 69.913 68.868 -0.331 0.000 1.090 65 T HN 0.552 nan 8.240 nan 0.000 0.496 66 Y N 1.157 120.977 120.300 -0.800 0.000 2.433 66 Y HA 0.591 5.183 4.550 0.071 0.000 0.337 66 Y C -2.138 173.518 175.900 -0.407 0.000 1.026 66 Y CA -1.656 56.023 58.100 -0.702 0.000 1.037 66 Y CB 1.572 39.526 38.460 -0.844 0.000 1.245 66 Y HN 0.819 nan 8.280 nan 0.000 0.443 67 Y N 4.226 123.875 120.300 -1.084 0.000 2.409 67 Y HA 0.277 4.870 4.550 0.071 0.000 0.343 67 Y C 0.174 175.544 175.900 -0.883 0.000 0.973 67 Y CA -1.547 56.110 58.100 -0.738 0.000 1.064 67 Y CB 1.494 39.736 38.460 -0.363 0.000 1.207 67 Y HN 0.607 nan 8.280 nan 0.000 0.452 68 N N 4.195 122.738 118.700 -0.262 0.000 2.447 68 N HA 0.002 4.786 4.740 0.074 0.000 0.263 68 N C -1.974 173.513 175.510 -0.038 0.000 1.226 68 N CA -1.196 51.822 53.050 -0.054 0.000 0.906 68 N CB 1.279 39.822 38.487 0.094 0.000 1.060 68 N HN 0.375 nan 8.380 nan 0.000 0.468 69 P HA -0.183 nan 4.420 nan 0.000 0.217 69 P C 1.145 178.460 177.300 0.025 0.000 1.151 69 P CA 1.622 64.737 63.100 0.024 0.000 0.849 69 P CB 0.049 31.788 31.700 0.066 0.000 0.787 70 S N -2.301 113.425 115.700 0.043 0.000 2.547 70 S HA -0.053 4.461 4.470 0.074 0.000 0.235 70 S C 1.337 175.946 174.600 0.016 0.000 0.980 70 S CA 0.960 59.182 58.200 0.038 0.000 0.941 70 S CB -0.814 62.424 63.200 0.063 0.000 0.763 70 S HN 0.014 nan 8.310 nan 0.000 0.532 71 L N 0.115 121.333 121.223 -0.008 0.000 2.840 71 L HA 0.449 4.833 4.340 0.074 0.000 0.249 71 L C 1.839 178.656 176.870 -0.088 0.000 1.119 71 L CA 0.101 54.911 54.840 -0.049 0.000 0.930 71 L CB -0.575 41.441 42.059 -0.073 0.000 1.295 71 L HN 0.109 nan 8.230 nan 0.000 0.534 72 K N 0.915 121.283 120.400 -0.053 0.000 2.113 72 K HA -0.406 3.958 4.320 0.074 0.000 0.224 72 K C 2.072 178.642 176.600 -0.050 0.000 0.975 72 K CA 3.050 59.325 56.287 -0.020 0.000 0.973 72 K CB -0.408 32.098 32.500 0.010 0.000 0.867 72 K HN 0.462 nan 8.250 nan 0.000 0.470 73 S N -0.316 115.358 115.700 -0.043 0.000 2.453 73 S HA -0.056 4.459 4.470 0.074 0.000 0.231 73 S C 1.728 176.280 174.600 -0.081 0.000 1.005 73 S CA 0.854 59.027 58.200 -0.046 0.000 0.949 73 S CB -0.102 63.081 63.200 -0.028 0.000 0.774 73 S HN 0.366 nan 8.310 nan 0.000 0.510 74 R N -0.151 120.284 120.500 -0.108 0.000 2.265 74 R HA 0.472 4.856 4.340 0.074 0.000 0.194 74 R C 0.555 176.740 176.300 -0.192 0.000 0.931 74 R CA 0.098 56.124 56.100 -0.123 0.000 1.032 74 R CB 0.145 30.389 30.300 -0.094 0.000 0.980 74 R HN 0.441 nan 8.270 nan 0.000 0.497 75 I N 1.139 121.530 120.570 -0.298 0.000 2.607 75 I HA 0.205 4.419 4.170 0.074 0.000 0.305 75 I C -0.824 174.898 176.117 -0.659 0.000 0.995 75 I CA -0.522 60.500 61.300 -0.462 0.000 1.148 75 I CB 1.677 39.346 38.000 -0.551 0.000 1.323 75 I HN -0.018 nan 8.210 nan 0.000 0.461 76 S N 7.114 122.505 115.700 -0.515 0.000 2.572 76 S HA 0.600 5.114 4.470 0.074 0.000 0.274 76 S C -1.019 173.507 174.600 -0.123 0.000 1.150 76 S CA -0.772 57.243 58.200 -0.308 0.000 0.944 76 S CB 1.196 64.326 63.200 -0.116 0.000 1.071 76 S HN 0.490 nan 8.310 nan 0.000 0.479 77 I N 3.380 124.047 120.570 0.161 0.000 2.389 77 I HA 0.533 4.747 4.170 0.074 0.000 0.288 77 I C 0.178 176.470 176.117 0.293 0.000 0.999 77 I CA -0.380 61.082 61.300 0.269 0.000 1.129 77 I CB 2.168 40.447 38.000 0.465 0.000 1.288 77 I HN 0.944 nan 8.210 nan 0.000 0.444 78 T N 3.097 117.817 114.554 0.278 0.000 2.888 78 T HA 0.795 5.189 4.350 0.074 0.000 0.288 78 T C -0.529 174.345 174.700 0.289 0.000 1.063 78 T CA -1.066 61.187 62.100 0.256 0.000 1.010 78 T CB 2.212 71.198 68.868 0.196 0.000 1.214 78 T HN 0.729 nan 8.240 nan 0.000 0.533 79 R N -0.304 120.322 120.500 0.210 0.000 2.725 79 R HA 0.703 5.087 4.340 0.074 0.000 0.277 79 R C -1.873 174.517 176.300 0.151 0.000 0.987 79 R CA -0.865 55.295 56.100 0.101 0.000 0.901 79 R CB 1.682 31.948 30.300 -0.056 0.000 1.207 79 R HN 0.602 nan 8.270 nan 0.000 0.463 80 D N 2.300 122.774 120.400 0.123 0.000 2.400 80 D HA 0.069 4.753 4.640 0.074 0.000 0.272 80 D C 0.605 176.895 176.300 -0.017 0.000 1.220 80 D CA -0.316 53.760 54.000 0.126 0.000 0.897 80 D CB 1.507 42.488 40.800 0.303 0.000 1.134 80 D HN 0.728 nan 8.370 nan 0.000 0.507 81 T N -0.724 113.788 114.554 -0.070 0.000 2.759 81 T HA -0.243 4.152 4.350 0.074 0.000 0.269 81 T C 1.985 176.641 174.700 -0.072 0.000 1.042 81 T CA 1.754 63.786 62.100 -0.114 0.000 1.140 81 T CB -0.346 68.449 68.868 -0.122 0.000 0.864 81 T HN 0.271 nan 8.240 nan 0.000 0.455 82 S N 3.089 118.765 115.700 -0.039 0.000 2.402 82 S HA -0.192 4.323 4.470 0.074 0.000 0.233 82 S C 1.723 176.310 174.600 -0.022 0.000 1.030 82 S CA 1.249 59.434 58.200 -0.025 0.000 1.003 82 S CB -0.643 62.550 63.200 -0.012 0.000 0.813 82 S HN 0.909 nan 8.310 nan 0.000 0.477 83 K N 0.593 120.983 120.400 -0.017 0.000 2.514 83 K HA 0.285 4.649 4.320 0.074 0.000 0.207 83 K C -0.451 176.118 176.600 -0.052 0.000 1.035 83 K CA -0.410 55.867 56.287 -0.016 0.000 1.113 83 K CB -0.285 32.227 32.500 0.021 0.000 0.846 83 K HN 0.080 nan 8.250 nan 0.000 0.491 84 N N 2.563 121.209 118.700 -0.090 0.000 2.686 84 N HA -0.199 4.586 4.740 0.074 0.000 0.261 84 N C -1.159 174.234 175.510 -0.195 0.000 1.001 84 N CA 1.215 54.177 53.050 -0.147 0.000 0.764 84 N CB -0.846 37.578 38.487 -0.105 0.000 0.898 84 N HN 0.651 nan 8.380 nan 0.000 0.544 85 Q N -0.868 118.778 119.800 -0.256 0.000 2.451 85 Q HA 0.735 5.120 4.340 0.074 0.000 0.281 85 Q C -0.686 174.973 176.000 -0.568 0.000 1.099 85 Q CA -0.872 54.693 55.803 -0.397 0.000 0.806 85 Q CB 2.669 31.146 28.738 -0.436 0.000 1.419 85 Q HN 0.035 nan 8.270 nan 0.000 0.427 86 V N 1.508 121.078 119.914 -0.574 0.000 2.735 86 V HA 0.524 4.688 4.120 0.074 0.000 0.310 86 V C -1.463 174.450 176.094 -0.302 0.000 1.061 86 V CA -0.704 61.388 62.300 -0.348 0.000 0.913 86 V CB 1.358 33.110 31.823 -0.117 0.000 1.005 86 V HN 0.623 nan 8.190 nan 0.000 0.428 87 Y N 3.384 123.849 120.300 0.275 0.000 2.549 87 Y HA 0.717 5.312 4.550 0.074 0.000 0.339 87 Y C -0.193 175.728 175.900 0.036 0.000 1.053 87 Y CA -0.988 57.220 58.100 0.180 0.000 1.105 87 Y CB 1.859 40.340 38.460 0.036 0.000 1.258 87 Y HN 0.375 nan 8.280 nan 0.000 0.478 88 L N 2.699 123.789 121.223 -0.221 0.000 2.409 88 L HA 0.504 4.888 4.340 0.074 0.000 0.272 88 L C -1.511 175.106 176.870 -0.422 0.000 0.980 88 L CA -0.528 53.910 54.840 -0.670 0.000 0.826 88 L CB 1.990 42.993 42.059 -1.760 0.000 1.268 88 L HN 0.804 nan 8.230 nan 0.000 0.407 89 Q N 4.553 124.163 119.800 -0.317 0.000 2.310 89 Q HA 0.470 4.855 4.340 0.074 0.000 0.270 89 Q C -2.052 173.792 176.000 -0.260 0.000 1.025 89 Q CA -0.728 54.924 55.803 -0.252 0.000 0.772 89 Q CB 2.517 31.150 28.738 -0.175 0.000 1.253 89 Q HN 0.605 nan 8.270 nan 0.000 0.450 90 L N 4.216 125.296 121.223 -0.239 0.000 2.372 90 L HA 0.499 4.883 4.340 0.074 0.000 0.273 90 L C -1.249 175.534 176.870 -0.146 0.000 0.989 90 L CA -0.140 54.584 54.840 -0.193 0.000 0.841 90 L CB 1.479 43.433 42.059 -0.176 0.000 1.225 90 L HN 0.540 nan 8.230 nan 0.000 0.414 91 K N 2.573 122.898 120.400 -0.124 0.000 2.090 91 K HA 0.507 4.872 4.320 0.074 0.000 0.250 91 K C 0.457 177.014 176.600 -0.072 0.000 1.004 91 K CA -0.366 55.864 56.287 -0.095 0.000 0.919 91 K CB 0.767 33.214 32.500 -0.087 0.000 1.045 91 K HN 0.594 nan 8.250 nan 0.000 0.471 92 S N -0.261 115.403 115.700 -0.059 0.000 3.447 92 S HA -0.123 4.391 4.470 0.074 0.000 0.371 92 S C 0.184 174.763 174.600 -0.036 0.000 0.951 92 S CA 0.423 58.597 58.200 -0.044 0.000 1.269 92 S CB -2.142 61.035 63.200 -0.038 0.000 0.919 92 S HN 0.519 nan 8.310 nan 0.000 0.516 93 V N -0.374 119.517 119.914 -0.038 0.000 3.051 93 V HA 0.831 4.995 4.120 0.074 0.000 0.306 93 V C 0.557 176.645 176.094 -0.010 0.000 1.083 93 V CA 0.117 62.404 62.300 -0.021 0.000 1.104 93 V CB 1.757 33.562 31.823 -0.030 0.000 1.027 93 V HN 0.929 nan 8.190 nan 0.000 0.483 94 S N 0.983 116.686 115.700 0.006 0.000 2.732 94 S HA 0.463 4.978 4.470 0.074 0.000 0.293 94 S C 0.982 175.593 174.600 0.018 0.000 1.159 94 S CA -0.021 58.182 58.200 0.004 0.000 0.847 94 S CB 1.128 64.326 63.200 -0.002 0.000 1.169 94 S HN 1.934 nan 8.310 nan 0.000 0.501 95 S N -0.112 115.595 115.700 0.011 0.000 2.465 95 S HA -0.135 4.379 4.470 0.074 0.000 0.241 95 S C 1.044 175.659 174.600 0.026 0.000 1.000 95 S CA 1.350 59.561 58.200 0.019 0.000 0.964 95 S CB -0.883 62.321 63.200 0.007 0.000 0.763 95 S HN 0.766 nan 8.310 nan 0.000 0.512 96 E N 0.901 121.106 120.200 0.008 0.000 2.418 96 E HA -0.038 4.356 4.350 0.074 0.000 0.197 96 E C 0.588 177.235 176.600 0.077 0.000 1.026 96 E CA 0.719 57.104 56.400 -0.024 0.000 0.862 96 E CB -0.028 29.637 29.700 -0.058 0.000 0.799 96 E HN 0.617 nan 8.360 nan 0.000 0.518 97 D N 0.361 120.845 120.400 0.140 0.000 2.349 97 D HA 0.009 4.693 4.640 0.074 0.000 0.214 97 D C -0.110 176.370 176.300 0.300 0.000 1.063 97 D CA 0.274 54.427 54.000 0.255 0.000 0.847 97 D CB 0.473 41.378 40.800 0.175 0.000 0.933 97 D HN -0.061 nan 8.370 nan 0.000 0.513 98 T N 1.556 116.246 114.554 0.228 0.000 2.817 98 T HA 0.470 4.864 4.350 0.074 0.000 0.295 98 T C 0.251 175.098 174.700 0.245 0.000 0.958 98 T CA 0.035 62.257 62.100 0.203 0.000 1.157 98 T CB 1.006 69.952 68.868 0.129 0.000 0.898 98 T HN 0.176 nan 8.240 nan 0.000 0.536 99 A N 2.809 125.744 122.820 0.190 0.000 2.456 99 A HA 0.643 5.007 4.320 0.074 0.000 0.294 99 A C -0.319 177.249 177.584 -0.027 0.000 1.057 99 A CA -0.881 51.148 52.037 -0.014 0.000 0.623 99 A CB 0.772 19.552 19.000 -0.366 0.000 1.338 99 A HN 0.620 nan 8.150 nan 0.000 0.464 100 T N 0.355 114.791 114.554 -0.196 0.000 2.767 100 T HA 0.620 5.014 4.350 0.074 0.000 0.288 100 T C -1.448 173.011 174.700 -0.402 0.000 0.963 100 T CA 0.068 62.041 62.100 -0.213 0.000 1.019 100 T CB -0.287 68.411 68.868 -0.284 0.000 0.923 100 T HN 0.407 nan 8.240 nan 0.000 0.468 101 Y N 4.461 124.596 120.300 -0.275 0.000 2.328 101 Y HA 0.511 5.108 4.550 0.079 0.000 0.337 101 Y C -0.414 175.422 175.900 -0.108 0.000 1.008 101 Y CA -0.812 57.230 58.100 -0.098 0.000 1.129 101 Y CB 0.880 39.363 38.460 0.038 0.000 1.185 101 Y HN 0.597 nan 8.280 nan 0.000 0.476 102 Y N 1.640 122.070 120.300 0.216 0.000 2.446 102 Y HA 0.575 5.170 4.550 0.075 0.000 0.345 102 Y C -0.015 175.791 175.900 -0.155 0.000 0.984 102 Y CA -1.387 56.767 58.100 0.089 0.000 1.058 102 Y CB 1.380 39.909 38.460 0.115 0.000 1.220 102 Y HN 0.672 nan 8.280 nan 0.000 0.455 103 c N 0.079 118.530 118.600 -0.249 0.000 2.391 103 c HA 0.923 5.537 4.570 0.074 0.000 0.339 103 c C 0.042 173.899 174.090 -0.388 0.000 1.205 103 c CA -0.884 55.017 56.329 -0.712 0.000 1.937 103 c CB 0.967 42.799 42.510 -1.129 0.000 2.341 103 c HN 0.829 nan 8.230 nan 0.000 0.516 104 S N 0.435 115.884 115.700 -0.419 0.000 2.564 104 S HA 0.691 5.206 4.470 0.074 0.000 0.274 104 S C -1.747 172.749 174.600 -0.173 0.000 1.124 104 S CA -0.331 57.634 58.200 -0.391 0.000 0.869 104 S CB 1.607 64.221 63.200 -0.978 0.000 1.105 104 S HN 1.079 nan 8.310 nan 0.000 0.472 105 Y N 3.363 123.554 120.300 -0.181 0.000 2.393 105 Y HA 0.770 5.366 4.550 0.076 0.000 0.341 105 Y C -1.650 174.232 175.900 -0.030 0.000 0.988 105 Y CA -1.170 56.768 58.100 -0.270 0.000 1.078 105 Y CB 1.389 39.656 38.460 -0.322 0.000 1.203 105 Y HN 0.683 nan 8.280 nan 0.000 0.453 106 F N 5.608 124.832 119.950 -1.210 0.000 2.581 106 F HA 0.395 4.972 4.527 0.082 0.000 0.311 106 F C -1.762 173.468 175.800 -0.950 0.000 1.113 106 F CA -0.817 56.651 58.000 -0.886 0.000 0.935 106 F CB 1.495 40.118 39.000 -0.629 0.000 1.232 106 F HN 0.532 nan 8.300 nan 0.000 0.445 107 D N 2.566 122.144 120.400 -1.370 0.000 2.440 107 D HA 0.196 4.881 4.640 0.074 0.000 0.239 107 D C 0.715 176.391 176.300 -1.040 0.000 1.084 107 D CA -0.005 53.462 54.000 -0.889 0.000 0.843 107 D CB 1.791 42.302 40.800 -0.481 0.000 1.097 107 D HN 0.546 nan 8.370 nan 0.000 0.531 108 S N 2.345 117.737 115.700 -0.514 0.000 2.493 108 S HA -0.160 4.354 4.470 0.074 0.000 0.243 108 S C 1.027 175.683 174.600 0.093 0.000 0.991 108 S CA 0.655 58.793 58.200 -0.104 0.000 0.957 108 S CB 0.089 63.472 63.200 0.304 0.000 0.756 108 S HN 0.453 nan 8.310 nan 0.000 0.521 109 D N 1.457 121.818 120.400 -0.065 0.000 2.347 109 D HA 0.063 4.748 4.640 0.074 0.000 0.215 109 D C -0.087 176.195 176.300 -0.030 0.000 0.976 109 D CA 0.817 54.809 54.000 -0.013 0.000 0.884 109 D CB -0.028 40.739 40.800 -0.055 0.000 0.915 109 D HN 0.498 nan 8.370 nan 0.000 0.526 110 D N -0.641 119.688 120.400 -0.117 0.000 2.363 110 D HA 0.017 4.701 4.640 0.074 0.000 0.258 110 D C 0.387 176.621 176.300 -0.111 0.000 1.259 110 D CA -0.590 53.347 54.000 -0.106 0.000 0.921 110 D CB 0.003 40.718 40.800 -0.142 0.000 1.201 110 D HN -0.239 nan 8.370 nan 0.000 0.524 111 Y N 1.816 122.036 120.300 -0.134 0.000 2.315 111 Y HA -0.048 4.546 4.550 0.074 0.000 0.288 111 Y C 2.368 178.149 175.900 -0.198 0.000 1.154 111 Y CA 1.286 59.468 58.100 0.136 0.000 1.229 111 Y CB -0.487 38.141 38.460 0.279 0.000 0.980 111 Y HN 0.547 nan 8.280 nan 0.000 0.540 112 A N -1.046 121.439 122.820 -0.558 0.000 2.216 112 A HA 0.001 4.365 4.320 0.074 0.000 0.214 112 A C 0.972 178.276 177.584 -0.468 0.000 1.160 112 A CA 0.840 52.173 52.037 -1.173 0.000 0.725 112 A CB -0.283 18.148 19.000 -0.948 0.000 0.784 112 A HN 0.143 nan 8.150 nan 0.000 0.472 113 M N -0.904 118.562 119.600 -0.222 0.000 2.518 113 M HA 0.502 5.027 4.480 0.074 0.000 0.300 113 M C -1.010 175.220 176.300 -0.117 0.000 1.175 113 M CA -0.145 55.029 55.300 -0.211 0.000 0.890 113 M CB 2.091 34.549 32.600 -0.237 0.000 1.710 113 M HN 0.312 nan 8.290 nan 0.000 0.453 114 E N 1.628 121.682 120.200 -0.243 0.000 2.335 114 E HA 0.500 4.895 4.350 0.074 0.000 0.280 114 E C -2.142 174.368 176.600 -0.150 0.000 0.918 114 E CA -0.366 56.028 56.400 -0.011 0.000 0.765 114 E CB 2.300 32.188 29.700 0.313 0.000 1.218 114 E HN 0.550 nan 8.360 nan 0.000 0.425 115 Y N 1.649 122.117 120.300 0.280 0.000 2.352 115 Y HA 0.536 5.131 4.550 0.076 0.000 0.339 115 Y C -0.661 175.404 175.900 0.274 0.000 0.992 115 Y CA -0.654 57.629 58.100 0.306 0.000 1.100 115 Y CB 1.039 39.632 38.460 0.223 0.000 1.192 115 Y HN 0.366 nan 8.280 nan 0.000 0.458 116 W N 0.939 122.342 121.300 0.172 0.000 2.761 116 W HA 0.705 5.404 4.660 0.066 0.000 0.340 116 W C 0.411 177.003 176.519 0.122 0.000 1.072 116 W CA -1.256 56.142 57.345 0.088 0.000 1.215 116 W CB 1.553 30.991 29.460 -0.037 0.000 1.420 116 W HN 0.713 nan 8.180 nan 0.000 0.519 117 G N 0.225 109.229 108.800 0.339 0.000 2.588 117 G HA2 0.110 4.115 3.960 0.074 0.000 0.278 117 G HA3 0.110 4.115 3.960 0.074 0.000 0.278 117 G C 0.386 175.495 174.900 0.349 0.000 1.307 117 G CA -0.360 44.900 45.100 0.266 0.000 1.016 117 G HN 0.594 nan 8.290 nan 0.000 0.503 118 Q N -0.901 119.045 119.800 0.243 0.000 2.311 118 Q HA 0.237 4.622 4.340 0.074 0.000 0.203 118 Q C 1.105 177.239 176.000 0.225 0.000 0.954 118 Q CA 0.865 56.801 55.803 0.222 0.000 0.885 118 Q CB -0.277 28.539 28.738 0.129 0.000 0.963 118 Q HN 1.236 nan 8.270 nan 0.000 0.471 119 G N 0.082 108.966 108.800 0.139 0.000 2.721 119 G HA2 -0.202 3.802 3.960 0.074 0.000 0.686 119 G HA3 -0.202 3.802 3.960 0.074 0.000 0.686 119 G C -0.736 174.072 174.900 -0.154 0.000 1.236 119 G CA -0.070 44.860 45.100 -0.283 0.000 0.786 119 G HN 0.182 nan 8.290 nan 0.000 0.616 120 T N 0.316 114.790 114.554 -0.134 0.000 2.921 120 T HA 0.736 5.130 4.350 0.074 0.000 0.297 120 T C 0.607 175.300 174.700 -0.011 0.000 1.013 120 T CA 0.592 62.673 62.100 -0.031 0.000 0.990 120 T CB 0.873 69.760 68.868 0.032 0.000 1.023 120 T HN 2.001 nan 8.240 nan 0.000 0.447 121 S N 3.123 118.817 115.700 -0.010 0.000 2.565 121 S HA 0.720 5.235 4.470 0.074 0.000 0.274 121 S C -0.398 174.229 174.600 0.046 0.000 1.309 121 S CA -0.555 57.660 58.200 0.024 0.000 1.043 121 S CB 1.061 64.265 63.200 0.007 0.000 0.939 121 S HN 0.579 nan 8.310 nan 0.000 0.504 122 V N 2.597 122.570 119.914 0.099 0.000 2.668 122 V HA 0.506 4.670 4.120 0.074 0.000 0.304 122 V C -0.313 175.831 176.094 0.082 0.000 1.071 122 V CA -0.579 61.751 62.300 0.049 0.000 0.894 122 V CB 2.031 33.819 31.823 -0.057 0.000 1.008 122 V HN 1.082 nan 8.190 nan 0.000 0.425 123 T N 3.707 118.284 114.554 0.039 0.000 2.856 123 T HA 0.619 5.013 4.350 0.074 0.000 0.283 123 T C -0.413 174.301 174.700 0.024 0.000 1.008 123 T CA -0.494 61.632 62.100 0.045 0.000 0.997 123 T CB 1.996 70.883 68.868 0.032 0.000 0.992 123 T HN 0.340 nan 8.240 nan 0.000 0.454 124 V N 3.143 123.076 119.914 0.032 0.000 2.407 124 V HA 0.320 4.485 4.120 0.074 0.000 0.278 124 V C 0.755 176.855 176.094 0.009 0.000 1.037 124 V CA -0.564 61.744 62.300 0.014 0.000 0.900 124 V CB 1.398 33.233 31.823 0.021 0.000 0.983 124 V HN 1.031 nan 8.190 nan 0.000 0.459 136 G N 0.459 109.257 108.800 -0.004 0.000 2.113 136 G HA2 0.416 4.420 3.960 0.074 0.000 0.263 136 G HA3 0.416 4.420 3.960 0.074 0.000 0.263 136 G C 0.827 175.728 174.900 0.002 0.000 0.954 136 G CA 0.723 45.822 45.100 -0.002 0.000 0.996 136 G HN 1.460 nan 8.290 nan 0.000 0.381 137 G N 1.165 109.971 108.800 0.009 0.000 2.953 137 G HA2 0.573 4.578 3.960 0.074 0.000 0.109 137 G HA3 0.573 4.578 3.960 0.074 0.000 0.109 137 G C 0.550 175.463 174.900 0.021 0.000 1.058 137 G CA 0.937 46.046 45.100 0.015 0.000 1.189 137 G HN 2.472 nan 8.290 nan 0.000 0.428 138 G N -0.473 108.343 108.800 0.028 0.000 3.019 138 G HA2 0.586 4.590 3.960 0.074 0.000 0.686 138 G HA3 0.586 4.590 3.960 0.074 0.000 0.686 138 G C 0.400 175.326 174.900 0.043 0.000 1.056 138 G CA 0.741 45.860 45.100 0.032 0.000 0.774 138 G HN 2.444 nan 8.290 nan 0.000 0.583 139 G N -0.147 108.684 108.800 0.051 0.000 2.335 139 G HA2 0.995 4.999 3.960 0.074 0.000 0.291 139 G HA3 0.995 4.999 3.960 0.074 0.000 0.291 139 G C -0.318 174.622 174.900 0.066 0.000 1.261 139 G CA 0.830 45.969 45.100 0.064 0.000 0.871 139 G HN 2.624 nan 8.290 nan 0.000 0.491 140 S N -1.187 114.560 115.700 0.079 0.000 2.588 140 S HA 0.828 5.342 4.470 0.074 0.000 0.275 140 S C -0.888 173.765 174.600 0.089 0.000 1.130 140 S CA -0.040 58.204 58.200 0.073 0.000 0.855 140 S CB 2.190 65.425 63.200 0.059 0.000 1.116 140 S HN 1.642 nan 8.310 nan 0.000 0.472 141 Q N 0.515 120.363 119.800 0.079 0.000 2.435 141 Q HA 0.620 5.004 4.340 0.074 0.000 0.282 141 Q C -1.713 174.326 176.000 0.065 0.000 1.020 141 Q CA -1.046 54.807 55.803 0.084 0.000 0.820 141 Q CB 1.221 30.023 28.738 0.107 0.000 1.436 141 Q HN 0.748 nan 8.270 nan 0.000 0.395 142 I N 2.177 122.778 120.570 0.052 0.000 2.371 142 I HA 0.249 4.463 4.170 0.074 0.000 0.290 142 I C -0.393 175.752 176.117 0.046 0.000 1.028 142 I CA -0.974 60.346 61.300 0.035 0.000 1.345 142 I CB 1.442 39.443 38.000 0.002 0.000 1.407 142 I HN 0.423 nan 8.210 nan 0.000 0.501 143 V N 7.850 127.795 119.914 0.052 0.000 2.465 143 V HA 0.303 4.467 4.120 0.074 0.000 0.279 143 V C 0.181 176.310 176.094 0.059 0.000 1.045 143 V CA -0.506 61.834 62.300 0.066 0.000 0.938 143 V CB 1.328 33.191 31.823 0.066 0.000 0.986 143 V HN 0.456 nan 8.190 nan 0.000 0.467 144 L N 4.611 125.876 121.223 0.069 0.000 2.280 144 L HA 0.499 4.883 4.340 0.074 0.000 0.287 144 L C 0.109 177.029 176.870 0.083 0.000 1.023 144 L CA -0.178 54.697 54.840 0.058 0.000 0.819 144 L CB 1.640 43.717 42.059 0.031 0.000 1.212 144 L HN 0.580 nan 8.230 nan 0.000 0.420 145 T N 2.733 117.334 114.554 0.079 0.000 2.795 145 T HA 0.378 4.772 4.350 0.074 0.000 0.282 145 T C -0.310 174.449 174.700 0.098 0.000 0.980 145 T CA -0.506 61.647 62.100 0.088 0.000 1.012 145 T CB 1.372 70.286 68.868 0.078 0.000 0.936 145 T HN 0.476 nan 8.240 nan 0.000 0.457 146 Q N 1.862 121.726 119.800 0.107 0.000 2.327 146 Q HA 0.582 4.966 4.340 0.074 0.000 0.270 146 Q C -0.841 175.221 176.000 0.103 0.000 1.022 146 Q CA -0.546 55.331 55.803 0.122 0.000 0.773 146 Q CB 1.962 30.781 28.738 0.135 0.000 1.251 146 Q HN 0.598 nan 8.270 nan 0.000 0.457 147 S N 3.006 118.765 115.700 0.098 0.000 2.538 147 S HA 0.688 5.203 4.470 0.074 0.000 0.288 147 S C -2.464 172.176 174.600 0.068 0.000 1.108 147 S CA -1.288 56.956 58.200 0.074 0.000 0.971 147 S CB 1.180 64.418 63.200 0.063 0.000 1.041 147 S HN 0.420 nan 8.310 nan 0.000 0.483 148 P HA 0.360 nan 4.420 nan 0.000 0.276 148 P C 0.423 177.751 177.300 0.047 0.000 1.261 148 P CA -0.465 62.661 63.100 0.044 0.000 0.800 148 P CB 0.941 32.660 31.700 0.031 0.000 1.066 149 A N 1.398 124.244 122.820 0.044 0.000 1.968 149 A HA 0.087 4.451 4.320 0.074 0.000 0.217 149 A C 1.255 178.856 177.584 0.029 0.000 1.169 149 A CA 0.983 53.045 52.037 0.042 0.000 0.638 149 A CB -0.562 18.466 19.000 0.046 0.000 0.812 149 A HN 0.557 nan 8.150 nan 0.000 0.446 150 I N -1.447 119.140 120.570 0.027 0.000 2.647 150 I HA 0.548 4.762 4.170 0.074 0.000 0.295 150 I C -0.625 175.503 176.117 0.019 0.000 1.078 150 I CA -0.297 61.016 61.300 0.021 0.000 1.048 150 I CB 2.135 40.147 38.000 0.020 0.000 1.239 150 I HN 0.202 nan 8.210 nan 0.000 0.421 151 M N 3.492 123.101 119.600 0.016 0.000 2.371 151 M HA 0.467 4.992 4.480 0.074 0.000 0.287 151 M C -1.691 174.614 176.300 0.007 0.000 1.149 151 M CA -0.152 55.154 55.300 0.009 0.000 0.929 151 M CB 2.386 34.988 32.600 0.004 0.000 1.683 151 M HN 0.560 nan 8.290 nan 0.000 0.470 152 S N 2.289 117.990 115.700 0.002 0.000 2.482 152 S HA 0.958 5.472 4.470 0.074 0.000 0.303 152 S C -1.125 173.470 174.600 -0.008 0.000 1.091 152 S CA -0.737 57.463 58.200 0.001 0.000 1.057 152 S CB 1.873 65.074 63.200 0.002 0.000 1.031 152 S HN 0.739 nan 8.310 nan 0.000 0.485 153 A N 1.840 124.654 122.820 -0.011 0.000 2.515 153 A HA 0.797 5.161 4.320 0.074 0.000 0.298 153 A C -0.476 177.097 177.584 -0.017 0.000 1.059 153 A CA -0.732 51.293 52.037 -0.020 0.000 0.698 153 A CB 1.356 20.335 19.000 -0.035 0.000 1.289 153 A HN 0.612 nan 8.150 nan 0.000 0.404 154 S N 1.988 117.676 115.700 -0.020 0.000 2.586 154 S HA 0.544 5.058 4.470 0.074 0.000 0.274 154 S C -2.535 172.051 174.600 -0.022 0.000 1.281 154 S CA -0.790 57.400 58.200 -0.017 0.000 1.035 154 S CB 0.696 63.887 63.200 -0.016 0.000 0.962 154 S HN 0.536 nan 8.310 nan 0.000 0.512 155 P HA 0.212 nan 4.420 nan 0.000 0.266 155 P C 0.964 178.248 177.300 -0.028 0.000 1.195 155 P CA 0.928 64.016 63.100 -0.020 0.000 0.768 155 P CB 0.322 32.016 31.700 -0.010 0.000 0.838 156 G N 1.415 110.192 108.800 -0.039 0.000 2.234 156 G HA2 -0.209 3.795 3.960 0.074 0.000 0.235 156 G HA3 -0.209 3.795 3.960 0.074 0.000 0.235 156 G C 0.118 174.986 174.900 -0.052 0.000 0.997 156 G CA -0.372 44.703 45.100 -0.042 0.000 0.623 156 G HN 0.543 nan 8.290 nan 0.000 0.514 157 E N 0.926 121.094 120.200 -0.054 0.000 2.383 157 E HA 0.347 4.741 4.350 0.074 0.000 0.264 157 E C 0.277 176.826 176.600 -0.084 0.000 1.050 157 E CA -0.280 56.084 56.400 -0.060 0.000 0.896 157 E CB 0.871 30.539 29.700 -0.053 0.000 0.982 157 E HN 0.314 nan 8.360 nan 0.000 0.424 158 K N 2.209 122.559 120.400 -0.084 0.000 2.297 158 K HA 0.222 4.586 4.320 0.074 0.000 0.286 158 K C -1.125 175.408 176.600 -0.111 0.000 1.053 158 K CA -0.334 55.890 56.287 -0.106 0.000 0.940 158 K CB 0.696 33.143 32.500 -0.089 0.000 1.019 158 K HN 0.176 nan 8.250 nan 0.000 0.475 159 V N 3.450 123.274 119.914 -0.150 0.000 2.513 159 V HA 0.357 4.521 4.120 0.074 0.000 0.299 159 V C -0.477 175.515 176.094 -0.170 0.000 1.035 159 V CA -0.681 61.528 62.300 -0.152 0.000 0.889 159 V CB 2.029 33.745 31.823 -0.178 0.000 0.988 159 V HN 0.860 nan 8.190 nan 0.000 0.440 160 T N 5.972 120.446 114.554 -0.133 0.000 2.881 160 T HA 0.620 5.014 4.350 0.074 0.000 0.291 160 T C -0.671 173.968 174.700 -0.102 0.000 0.990 160 T CA -0.328 61.696 62.100 -0.127 0.000 0.976 160 T CB 0.897 69.716 68.868 -0.081 0.000 0.970 160 T HN 0.356 nan 8.240 nan 0.000 0.438 161 L N 3.415 124.555 121.223 -0.139 0.000 2.334 161 L HA 0.743 5.127 4.340 0.074 0.000 0.276 161 L C 0.713 177.643 176.870 0.100 0.000 1.014 161 L CA -0.981 53.834 54.840 -0.043 0.000 0.815 161 L CB 1.900 43.888 42.059 -0.119 0.000 1.268 161 L HN 0.688 nan 8.230 nan 0.000 0.428 162 T N -1.629 113.059 114.554 0.224 0.000 2.932 162 T HA 0.571 4.965 4.350 0.074 0.000 0.289 162 T C -0.746 174.185 174.700 0.385 0.000 1.039 162 T CA -0.783 61.499 62.100 0.305 0.000 1.024 162 T CB 1.986 70.956 68.868 0.169 0.000 1.090 162 T HN 0.683 nan 8.240 nan 0.000 0.496 163 c N 2.101 120.915 118.600 0.358 0.000 2.505 163 c HA 0.783 5.397 4.570 0.074 0.000 0.342 163 c C -0.317 173.893 174.090 0.200 0.000 1.121 163 c CA -0.383 56.069 56.329 0.205 0.000 1.306 163 c CB 0.340 42.848 42.510 -0.003 0.000 1.897 163 c HN 1.067 nan 8.230 nan 0.000 0.446 164 S N 4.310 120.093 115.700 0.138 0.000 2.456 164 S HA 0.797 5.311 4.470 0.074 0.000 0.316 164 S C -0.038 174.623 174.600 0.102 0.000 1.089 164 S CA -0.049 58.226 58.200 0.124 0.000 1.101 164 S CB 1.032 64.287 63.200 0.091 0.000 0.995 164 S HN 1.414 nan 8.310 nan 0.000 0.468 165 A N 3.293 126.183 122.820 0.116 0.000 2.310 165 A HA 0.532 4.896 4.320 0.074 0.000 0.299 165 A C 1.255 178.877 177.584 0.062 0.000 1.147 165 A CA -0.131 51.953 52.037 0.078 0.000 0.818 165 A CB 0.501 19.552 19.000 0.086 0.000 1.096 165 A HN 1.275 nan 8.150 nan 0.000 0.495 166 S N 1.090 116.819 115.700 0.049 0.000 2.474 166 S HA 0.080 4.595 4.470 0.074 0.000 0.235 166 S C 0.708 175.330 174.600 0.036 0.000 0.997 166 S CA 1.081 59.306 58.200 0.043 0.000 0.949 166 S CB -0.215 63.011 63.200 0.042 0.000 0.766 166 S HN 0.644 nan 8.310 nan 0.000 0.517 167 S N 0.237 115.957 115.700 0.034 0.000 2.579 167 S HA 0.555 5.070 4.470 0.074 0.000 0.272 167 S C -0.621 173.998 174.600 0.031 0.000 1.141 167 S CA -0.774 57.442 58.200 0.027 0.000 0.843 167 S CB 2.012 65.224 63.200 0.020 0.000 1.122 167 S HN 0.315 nan 8.310 nan 0.000 0.468 168 S N 1.391 117.107 115.700 0.027 0.000 2.563 168 S HA 0.388 4.902 4.470 0.074 0.000 0.284 168 S C -0.017 174.594 174.600 0.019 0.000 1.331 168 S CA -0.461 57.761 58.200 0.037 0.000 1.047 168 S CB 0.204 63.418 63.200 0.023 0.000 0.859 168 S HN 0.795 nan 8.310 nan 0.000 0.514 169 V N -0.192 119.750 119.914 0.047 0.000 2.971 169 V HA 0.721 4.886 4.120 0.074 0.000 0.309 169 V C -0.026 176.073 176.094 0.008 0.000 1.130 169 V CA -1.076 61.205 62.300 -0.031 0.000 0.964 169 V CB 1.705 33.468 31.823 -0.101 0.000 1.029 169 V HN 0.729 nan 8.190 nan 0.000 0.427 170 S N 2.071 117.721 115.700 -0.083 0.000 2.533 170 S HA 0.167 4.681 4.470 0.074 0.000 0.282 170 S C 1.575 176.207 174.600 0.053 0.000 1.304 170 S CA 0.235 58.428 58.200 -0.012 0.000 1.063 170 S CB 0.825 63.983 63.200 -0.071 0.000 0.881 170 S HN 1.900 nan 8.310 nan 0.000 0.493 171 S N 3.708 119.497 115.700 0.147 0.000 2.419 171 S HA -0.136 4.378 4.470 0.074 0.000 0.233 171 S C 1.885 176.547 174.600 0.105 0.000 1.016 171 S CA 1.219 59.541 58.200 0.204 0.000 0.974 171 S CB -0.839 62.514 63.200 0.254 0.000 0.786 171 S HN 0.972 nan 8.310 nan 0.000 0.492 172 S N 0.804 116.565 115.700 0.103 0.000 2.481 172 S HA -0.027 4.487 4.470 0.074 0.000 0.231 172 S C 0.784 175.313 174.600 -0.119 0.000 0.996 172 S CA 0.596 58.831 58.200 0.058 0.000 0.942 172 S CB -0.637 62.589 63.200 0.044 0.000 0.768 172 S HN 0.757 nan 8.310 nan 0.000 0.520 173 H N 0.202 119.110 119.070 -0.271 0.000 2.512 173 H HA 0.487 5.085 4.556 0.069 0.000 0.276 173 H C -0.387 174.636 175.328 -0.508 0.000 1.126 173 H CA -0.558 55.031 56.048 -0.765 0.000 1.060 173 H CB 0.366 29.341 29.762 -1.311 0.000 1.646 173 H HN 0.226 nan 8.280 nan 0.000 0.571 174 L N 1.744 122.904 121.223 -0.105 0.000 2.276 174 L HA 0.343 4.727 4.340 0.074 0.000 0.286 174 L C -1.384 175.578 176.870 0.152 0.000 1.024 174 L CA -0.485 54.213 54.840 -0.237 0.000 0.826 174 L CB -0.044 41.580 42.059 -0.725 0.000 1.211 174 L HN 0.144 nan 8.230 nan 0.000 0.422 175 Y N 3.467 123.671 120.300 -0.160 0.000 2.549 175 Y HA 0.502 5.092 4.550 0.066 0.000 0.339 175 Y C -0.678 175.192 175.900 -0.049 0.000 1.053 175 Y CA -1.117 56.988 58.100 0.008 0.000 1.105 175 Y CB 1.760 40.284 38.460 0.106 0.000 1.258 175 Y HN 0.503 nan 8.280 nan 0.000 0.478 176 W N 1.248 122.615 121.300 0.111 0.000 2.785 176 W HA 0.618 5.357 4.660 0.132 0.000 0.333 176 W C -1.625 174.904 176.519 0.018 0.000 1.062 176 W CA -0.715 56.747 57.345 0.194 0.000 1.233 176 W CB 1.274 30.866 29.460 0.219 0.000 1.413 176 W HN 0.256 nan 8.180 nan 0.000 0.489 177 Y N 1.155 121.774 120.300 0.531 0.000 2.499 177 Y HA 0.413 5.001 4.550 0.062 0.000 0.347 177 Y C -0.048 175.895 175.900 0.071 0.000 0.987 177 Y CA -1.359 56.911 58.100 0.283 0.000 1.044 177 Y CB 2.203 40.741 38.460 0.131 0.000 1.245 177 Y HN 0.292 nan 8.280 nan 0.000 0.461 178 Q N 2.568 122.283 119.800 -0.140 0.000 2.312 178 Q HA 0.463 4.847 4.340 0.074 0.000 0.263 178 Q C -1.594 174.137 176.000 -0.449 0.000 0.995 178 Q CA -0.827 54.534 55.803 -0.738 0.000 0.853 178 Q CB 2.105 29.878 28.738 -1.609 0.000 1.300 178 Q HN 0.827 nan 8.270 nan 0.000 0.448 179 Q N 2.985 122.539 119.800 -0.410 0.000 2.289 179 Q HA 0.411 4.795 4.340 0.074 0.000 0.270 179 Q C -1.729 174.140 176.000 -0.218 0.000 1.038 179 Q CA -0.567 55.098 55.803 -0.231 0.000 0.812 179 Q CB 1.915 30.624 28.738 -0.050 0.000 1.300 179 Q HN 0.533 nan 8.270 nan 0.000 0.427 180 K N 3.581 123.882 120.400 -0.164 0.000 2.259 180 K HA 0.527 4.891 4.320 0.074 0.000 0.249 180 K C -2.463 174.106 176.600 -0.052 0.000 0.942 180 K CA -2.035 54.184 56.287 -0.113 0.000 0.816 180 K CB 1.686 34.123 32.500 -0.105 0.000 1.155 180 K HN 0.492 nan 8.250 nan 0.000 0.428 181 P HA -0.142 nan 4.420 nan 0.000 0.263 181 P C 0.502 177.807 177.300 0.008 0.000 1.168 181 P CA 0.960 64.061 63.100 0.000 0.000 0.759 181 P CB 0.324 32.026 31.700 0.004 0.000 0.782 182 G N 0.943 109.757 108.800 0.024 0.000 2.148 182 G HA2 -0.214 3.791 3.960 0.074 0.000 0.254 182 G HA3 -0.214 3.791 3.960 0.074 0.000 0.254 182 G C 0.158 175.083 174.900 0.043 0.000 0.981 182 G CA 0.351 45.471 45.100 0.033 0.000 0.670 182 G HN 0.894 nan 8.290 nan 0.000 0.528 183 S N -0.929 114.792 115.700 0.036 0.000 2.569 183 S HA 0.780 5.294 4.470 0.074 0.000 0.280 183 S C 0.378 174.988 174.600 0.017 0.000 1.111 183 S CA 0.613 58.833 58.200 0.033 0.000 0.887 183 S CB 1.551 64.746 63.200 -0.008 0.000 1.095 183 S HN 1.631 nan 8.310 nan 0.000 0.476 184 S N 2.968 118.680 115.700 0.019 0.000 2.603 184 S HA 0.565 5.080 4.470 0.074 0.000 0.268 184 S C -2.825 171.495 174.600 -0.466 0.000 1.317 184 S CA -0.907 57.182 58.200 -0.185 0.000 1.012 184 S CB 0.093 63.263 63.200 -0.051 0.000 0.926 184 S HN 0.510 nan 8.310 nan 0.000 0.539 185 P HA 0.252 nan 4.420 nan 0.000 0.269 185 P C -0.810 176.011 177.300 -0.799 0.000 1.209 185 P CA -0.188 62.377 63.100 -0.891 0.000 0.776 185 P CB 0.320 31.160 31.700 -1.433 0.000 0.876 186 K N 1.862 122.080 120.400 -0.303 0.000 2.345 186 K HA 0.383 4.747 4.320 0.074 0.000 0.255 186 K C -0.713 175.982 176.600 0.158 0.000 0.934 186 K CA -1.165 55.077 56.287 -0.076 0.000 0.801 186 K CB 1.540 34.077 32.500 0.060 0.000 1.137 186 K HN 0.274 nan 8.250 nan 0.000 0.424 187 L N 3.234 124.537 121.223 0.134 0.000 2.584 187 L HA -0.054 4.330 4.340 0.074 0.000 0.272 187 L C 0.288 177.220 176.870 0.103 0.000 1.195 187 L CA 0.951 55.765 54.840 -0.043 0.000 0.920 187 L CB -0.043 42.026 42.059 0.016 0.000 1.173 187 L HN 0.787 nan 8.230 nan 0.000 0.489 188 W N 5.351 126.520 121.300 -0.218 0.000 2.922 188 W HA 0.301 5.004 4.660 0.072 0.000 0.260 188 W C 0.052 176.494 176.519 -0.129 0.000 1.088 188 W CA -0.182 57.070 57.345 -0.154 0.000 1.694 188 W CB 0.497 29.899 29.460 -0.097 0.000 1.064 188 W HN 0.316 nan 8.180 nan 0.000 0.611 189 I N 1.011 121.626 120.570 0.076 0.000 2.582 189 I HA 0.216 4.430 4.170 0.074 0.000 0.292 189 I C -1.199 174.806 176.117 -0.185 0.000 1.066 189 I CA -1.216 60.049 61.300 -0.058 0.000 1.053 189 I CB 2.074 40.114 38.000 0.067 0.000 1.241 189 I HN -0.150 nan 8.210 nan 0.000 0.421 190 Y N 1.906 121.953 120.300 -0.421 0.000 2.446 190 Y HA 0.604 5.196 4.550 0.071 0.000 0.345 190 Y C 0.435 176.084 175.900 -0.419 0.000 0.984 190 Y CA -1.554 55.977 58.100 -0.948 0.000 1.058 190 Y CB 1.627 39.538 38.460 -0.915 0.000 1.220 190 Y HN 0.580 nan 8.280 nan 0.000 0.455 191 S N 2.215 117.814 115.700 -0.168 0.000 3.706 191 S HA -0.274 4.240 4.470 0.074 0.000 0.363 191 S C 0.846 175.446 174.600 0.001 0.000 0.999 191 S CA 1.217 59.462 58.200 0.074 0.000 1.143 191 S CB -2.077 61.217 63.200 0.157 0.000 0.902 191 S HN 1.227 nan 8.310 nan 0.000 0.476 192 T N -1.357 113.229 114.554 0.053 0.000 12.655 192 T HA -0.346 4.049 4.350 0.074 0.000 0.417 192 T C 1.016 175.780 174.700 0.106 0.000 1.457 192 T CA 2.581 64.783 62.100 0.169 0.000 2.398 192 T CB -1.668 67.350 68.868 0.251 0.000 2.819 192 T HN 1.554 nan 8.240 nan 0.000 0.750 193 S N 0.485 116.160 115.700 -0.042 0.000 2.819 193 S HA 0.329 4.843 4.470 0.074 0.000 0.249 193 S C -0.202 174.257 174.600 -0.234 0.000 1.030 193 S CA -0.675 57.467 58.200 -0.096 0.000 1.052 193 S CB 0.415 63.584 63.200 -0.052 0.000 1.017 193 S HN 0.538 nan 8.310 nan 0.000 0.576 194 N N 2.403 120.829 118.700 -0.457 0.000 2.419 194 N HA 0.418 5.202 4.740 0.074 0.000 0.277 194 N C -0.826 174.266 175.510 -0.697 0.000 1.006 194 N CA -0.343 52.280 53.050 -0.712 0.000 0.923 194 N CB 1.657 39.336 38.487 -1.347 0.000 1.140 194 N HN 0.341 nan 8.380 nan 0.000 0.488 195 L N 1.613 122.602 121.223 -0.389 0.000 2.380 195 L HA 0.377 4.761 4.340 0.074 0.000 0.273 195 L C 1.143 177.924 176.870 -0.148 0.000 1.138 195 L CA -0.566 54.096 54.840 -0.296 0.000 0.832 195 L CB 0.572 42.480 42.059 -0.253 0.000 1.124 195 L HN 0.430 nan 8.230 nan 0.000 0.454 196 A N 2.579 125.309 122.820 -0.150 0.000 2.272 196 A HA 0.314 4.678 4.320 0.074 0.000 0.275 196 A C 0.363 177.856 177.584 -0.150 0.000 1.096 196 A CA -0.303 51.718 52.037 -0.026 0.000 0.822 196 A CB 0.758 19.716 19.000 -0.069 0.000 1.088 196 A HN 0.677 nan 8.150 nan 0.000 0.495 197 S N -0.768 114.874 115.700 -0.097 0.000 2.537 197 S HA 0.417 4.931 4.470 0.074 0.000 0.286 197 S C 1.313 175.821 174.600 -0.152 0.000 1.299 197 S CA 1.060 59.200 58.200 -0.101 0.000 1.067 197 S CB -0.191 62.975 63.200 -0.056 0.000 0.864 197 S HN 2.436 nan 8.310 nan 0.000 0.494 198 G N 2.799 111.507 108.800 -0.155 0.000 2.194 198 G HA2 -0.211 3.793 3.960 0.074 0.000 0.236 198 G HA3 -0.211 3.793 3.960 0.074 0.000 0.236 198 G C -0.026 174.685 174.900 -0.313 0.000 0.987 198 G CA 0.009 45.014 45.100 -0.160 0.000 0.635 198 G HN 1.050 nan 8.290 nan 0.000 0.520 199 V N 2.510 122.120 119.914 -0.505 0.000 2.383 199 V HA 0.475 4.640 4.120 0.074 0.000 0.275 199 V C -1.434 174.463 176.094 -0.328 0.000 1.036 199 V CA -1.515 60.308 62.300 -0.795 0.000 0.889 199 V CB 1.284 32.347 31.823 -1.266 0.000 0.985 199 V HN 0.154 nan 8.190 nan 0.000 0.459 200 P HA 0.112 nan 4.420 nan 0.000 0.266 200 P C 0.625 177.988 177.300 0.105 0.000 1.195 200 P CA -0.063 63.087 63.100 0.083 0.000 0.768 200 P CB 0.740 32.584 31.700 0.240 0.000 0.838 201 A N 4.037 126.878 122.820 0.035 0.000 2.225 201 A HA -0.183 4.181 4.320 0.074 0.000 0.215 201 A C 1.848 179.444 177.584 0.020 0.000 1.164 201 A CA 1.003 53.047 52.037 0.012 0.000 0.710 201 A CB -0.853 18.138 19.000 -0.015 0.000 0.780 201 A HN 0.678 nan 8.150 nan 0.000 0.473 202 R N -1.957 118.562 120.500 0.030 0.000 2.285 202 R HA 0.086 4.470 4.340 0.074 0.000 0.213 202 R C -0.350 175.851 176.300 -0.166 0.000 1.068 202 R CA 0.261 56.314 56.100 -0.078 0.000 1.004 202 R CB -0.438 29.787 30.300 -0.126 0.000 0.873 202 R HN 0.328 nan 8.270 nan 0.000 0.467 203 F N 1.499 121.416 119.950 -0.055 0.000 2.377 203 F HA 0.338 4.907 4.527 0.069 0.000 0.328 203 F C 0.717 176.448 175.800 -0.116 0.000 1.094 203 F CA 0.001 57.961 58.000 -0.067 0.000 1.093 203 F CB 1.637 40.620 39.000 -0.027 0.000 1.214 203 F HN 0.133 nan 8.300 nan 0.000 0.518 204 S N 0.563 116.290 115.700 0.046 0.000 2.625 204 S HA 0.929 5.443 4.470 0.074 0.000 0.271 204 S C -0.863 173.688 174.600 -0.082 0.000 1.161 204 S CA -0.613 57.565 58.200 -0.038 0.000 0.820 204 S CB 1.715 64.877 63.200 -0.063 0.000 1.137 204 S HN 1.064 nan 8.310 nan 0.000 0.470 205 G N -0.074 108.681 108.800 -0.075 0.000 2.718 205 G HA2 0.762 4.767 3.960 0.074 0.000 0.295 205 G HA3 0.762 4.767 3.960 0.074 0.000 0.295 205 G C -0.965 173.948 174.900 0.021 0.000 1.421 205 G CA -0.168 44.897 45.100 -0.059 0.000 0.902 205 G HN 1.823 nan 8.290 nan 0.000 0.501 206 S N -1.025 114.731 115.700 0.093 0.000 2.615 206 S HA 0.976 5.490 4.470 0.074 0.000 0.269 206 S C -0.168 174.514 174.600 0.137 0.000 1.161 206 S CA 0.095 58.349 58.200 0.090 0.000 0.817 206 S CB 1.676 64.886 63.200 0.018 0.000 1.131 206 S HN 2.708 nan 8.310 nan 0.000 0.467 207 G N -0.231 108.582 108.800 0.021 0.000 2.359 207 G HA2 0.497 4.501 3.960 0.074 0.000 0.314 207 G HA3 0.497 4.501 3.960 0.074 0.000 0.314 207 G C -0.835 173.829 174.900 -0.395 0.000 1.364 207 G CA 0.070 45.018 45.100 -0.254 0.000 0.978 207 G HN 1.864 nan 8.290 nan 0.000 0.615 208 S N -1.701 113.541 115.700 -0.763 0.000 2.611 208 S HA 0.774 5.288 4.470 0.074 0.000 0.270 208 S C 0.964 175.329 174.600 -0.392 0.000 1.131 208 S CA 1.271 59.225 58.200 -0.410 0.000 0.826 208 S CB 0.880 63.996 63.200 -0.140 0.000 1.095 208 S HN 2.986 nan 8.310 nan 0.000 0.461 209 G N 2.111 110.861 108.800 -0.082 0.000 2.620 209 G HA2 -0.340 3.665 3.960 0.074 0.000 0.315 209 G HA3 -0.340 3.665 3.960 0.074 0.000 0.315 209 G C 0.867 175.807 174.900 0.066 0.000 1.179 209 G CA 1.640 46.733 45.100 -0.013 0.000 0.971 209 G HN 2.052 nan 8.290 nan 0.000 0.544 210 T N -2.775 111.781 114.554 0.003 0.000 3.085 210 T HA 0.622 5.016 4.350 0.074 0.000 0.264 210 T C 0.522 175.257 174.700 0.058 0.000 1.019 210 T CA 1.239 63.391 62.100 0.086 0.000 0.910 210 T CB 0.582 69.481 68.868 0.053 0.000 1.059 210 T HN 1.392 nan 8.240 nan 0.000 0.542 211 S N 0.584 116.188 115.700 -0.160 0.000 2.659 211 S HA 0.711 5.226 4.470 0.074 0.000 0.312 211 S C -1.758 172.613 174.600 -0.382 0.000 1.114 211 S CA -0.636 57.484 58.200 -0.133 0.000 1.063 211 S CB 0.529 63.671 63.200 -0.098 0.000 0.996 211 S HN 0.383 nan 8.310 nan 0.000 0.478 212 Y N 1.533 121.909 120.300 0.127 0.000 2.605 212 Y HA 0.717 5.298 4.550 0.052 0.000 0.343 212 Y C 0.348 176.441 175.900 0.322 0.000 1.036 212 Y CA -0.636 57.594 58.100 0.216 0.000 1.065 212 Y CB 2.325 40.931 38.460 0.242 0.000 1.288 212 Y HN 0.708 nan 8.280 nan 0.000 0.481 213 S N 1.318 117.313 115.700 0.491 0.000 2.550 213 S HA 0.759 5.273 4.470 0.074 0.000 0.270 213 S C -2.005 172.579 174.600 -0.027 0.000 1.145 213 S CA -0.889 57.481 58.200 0.283 0.000 0.852 213 S CB 1.819 65.079 63.200 0.100 0.000 1.119 213 S HN 0.811 nan 8.310 nan 0.000 0.465 214 L N 1.422 122.388 121.223 -0.428 0.000 2.385 214 L HA 0.824 5.209 4.340 0.074 0.000 0.273 214 L C -1.303 175.336 176.870 -0.385 0.000 0.990 214 L CA -0.030 54.394 54.840 -0.694 0.000 0.821 214 L CB 2.071 43.239 42.059 -1.483 0.000 1.279 214 L HN 0.939 nan 8.230 nan 0.000 0.412 215 T N 5.444 119.843 114.554 -0.259 0.000 2.893 215 T HA 0.594 4.988 4.350 0.074 0.000 0.291 215 T C -0.546 173.983 174.700 -0.285 0.000 1.028 215 T CA -0.335 61.627 62.100 -0.229 0.000 0.995 215 T CB 1.722 70.493 68.868 -0.161 0.000 1.051 215 T HN 0.411 nan 8.240 nan 0.000 0.470 216 I N 2.431 122.784 120.570 -0.362 0.000 2.382 216 I HA 0.212 4.426 4.170 0.074 0.000 0.286 216 I C 1.596 177.523 176.117 -0.317 0.000 1.002 216 I CA -0.679 60.306 61.300 -0.526 0.000 1.135 216 I CB 1.894 39.507 38.000 -0.644 0.000 1.288 216 I HN 0.805 nan 8.210 nan 0.000 0.448 217 S N 3.144 118.687 115.700 -0.261 0.000 2.383 217 S HA -0.126 4.389 4.470 0.074 0.000 0.229 217 S C 0.931 175.441 174.600 -0.150 0.000 1.030 217 S CA 0.842 58.941 58.200 -0.168 0.000 1.002 217 S CB -0.021 63.102 63.200 -0.129 0.000 0.829 217 S HN 0.615 nan 8.310 nan 0.000 0.467 218 S N 0.407 116.004 115.700 -0.172 0.000 2.737 218 S HA 0.512 5.026 4.470 0.074 0.000 0.269 218 S C -0.693 173.823 174.600 -0.140 0.000 1.150 218 S CA -0.713 57.410 58.200 -0.128 0.000 1.077 218 S CB 0.714 63.862 63.200 -0.088 0.000 1.075 218 S HN 0.454 nan 8.310 nan 0.000 0.476 219 M N 4.895 124.418 119.600 -0.129 0.000 2.338 219 M HA 0.214 4.738 4.480 0.074 0.000 0.360 219 M C -0.285 175.982 176.300 -0.054 0.000 1.547 219 M CA 1.114 56.351 55.300 -0.106 0.000 1.001 219 M CB 0.099 32.651 32.600 -0.080 0.000 2.008 219 M HN 0.501 nan 8.290 nan 0.000 0.464 220 E N 3.663 123.848 120.200 -0.025 0.000 2.244 220 E HA 0.486 4.881 4.350 0.074 0.000 0.266 220 E C 0.531 177.154 176.600 0.038 0.000 0.914 220 E CA 0.144 56.552 56.400 0.014 0.000 0.794 220 E CB 1.459 31.182 29.700 0.039 0.000 1.210 220 E HN 0.797 nan 8.360 nan 0.000 0.414 221 A N 2.166 125.007 122.820 0.036 0.000 1.892 221 A HA -0.268 4.096 4.320 0.074 0.000 0.218 221 A C 1.621 179.241 177.584 0.059 0.000 1.188 221 A CA 2.301 54.361 52.037 0.039 0.000 0.631 221 A CB -0.732 18.287 19.000 0.031 0.000 0.822 221 A HN 0.732 nan 8.150 nan 0.000 0.447 222 E N -0.533 119.714 120.200 0.078 0.000 2.463 222 E HA -0.168 4.226 4.350 0.074 0.000 0.201 222 E C 0.250 176.932 176.600 0.138 0.000 1.045 222 E CA 1.078 57.536 56.400 0.097 0.000 0.872 222 E CB -0.281 29.488 29.700 0.115 0.000 0.797 222 E HN 0.516 nan 8.360 nan 0.000 0.538 223 D N 1.233 121.734 120.400 0.168 0.000 2.348 223 D HA 0.093 4.777 4.640 0.074 0.000 0.211 223 D C 0.309 176.743 176.300 0.222 0.000 0.998 223 D CA 0.483 54.648 54.000 0.275 0.000 0.873 223 D CB 0.205 41.165 40.800 0.267 0.000 0.925 223 D HN 0.295 nan 8.370 nan 0.000 0.524 224 A N 0.748 123.637 122.820 0.115 0.000 2.491 224 A HA 0.522 4.887 4.320 0.074 0.000 0.261 224 A C 0.424 178.019 177.584 0.018 0.000 1.101 224 A CA 0.461 52.546 52.037 0.081 0.000 0.772 224 A CB 0.045 19.071 19.000 0.042 0.000 1.043 224 A HN 0.210 nan 8.150 nan 0.000 0.501 225 A N 2.117 124.934 122.820 -0.004 0.000 2.361 225 A HA 0.674 5.038 4.320 0.074 0.000 0.297 225 A C -0.298 177.139 177.584 -0.245 0.000 1.036 225 A CA -0.299 51.620 52.037 -0.196 0.000 0.589 225 A CB -0.108 18.637 19.000 -0.424 0.000 1.418 225 A HN 1.094 nan 8.150 nan 0.000 0.539 226 S N -0.411 115.059 115.700 -0.382 0.000 2.525 226 S HA 0.726 5.240 4.470 0.074 0.000 0.290 226 S C -1.566 172.625 174.600 -0.682 0.000 1.152 226 S CA 0.018 57.980 58.200 -0.397 0.000 1.072 226 S CB 0.448 63.459 63.200 -0.315 0.000 1.027 226 S HN 0.423 nan 8.310 nan 0.000 0.500 227 Y N 1.496 121.546 120.300 -0.415 0.000 2.376 227 Y HA 0.579 5.168 4.550 0.064 0.000 0.340 227 Y C -0.701 175.045 175.900 -0.256 0.000 0.965 227 Y CA -0.892 57.102 58.100 -0.176 0.000 1.078 227 Y CB 1.012 39.494 38.460 0.037 0.000 1.193 227 Y HN 0.524 nan 8.280 nan 0.000 0.452 228 F N 2.124 122.314 119.950 0.399 0.000 2.520 228 F HA 0.610 5.165 4.527 0.048 0.000 0.322 228 F C 0.133 176.092 175.800 0.265 0.000 1.103 228 F CA -1.251 56.935 58.000 0.310 0.000 0.926 228 F CB 1.098 40.242 39.000 0.239 0.000 1.154 228 F HN 0.537 nan 8.300 nan 0.000 0.453 229 c N 0.826 119.458 118.600 0.053 0.000 2.347 229 c HA 0.865 5.479 4.570 0.074 0.000 0.366 229 c C -0.435 173.672 174.090 0.027 0.000 1.241 229 c CA -0.587 55.468 56.329 -0.457 0.000 2.360 229 c CB 0.854 42.739 42.510 -1.041 0.000 2.290 229 c HN 0.977 nan 8.230 nan 0.000 0.587 230 H N 0.056 118.993 119.070 -0.222 0.000 3.085 230 H HA 0.532 5.125 4.556 0.063 0.000 0.356 230 H C -1.442 173.696 175.328 -0.317 0.000 1.178 230 H CA 0.008 55.870 56.048 -0.310 0.000 1.214 230 H CB 1.398 31.019 29.762 -0.236 0.000 1.881 230 H HN 0.932 nan 8.280 nan 0.000 0.538 231 Q N 5.094 124.423 119.800 -0.786 0.000 2.337 231 Q HA 0.214 4.598 4.340 0.074 0.000 0.270 231 Q C -1.235 174.256 176.000 -0.847 0.000 1.043 231 Q CA -0.799 54.579 55.803 -0.707 0.000 0.794 231 Q CB 1.084 29.580 28.738 -0.405 0.000 1.281 231 Q HN 0.931 nan 8.270 nan 0.000 0.446 232 W N 3.861 124.484 121.300 -1.128 0.000 2.128 232 W HA 0.323 5.021 4.660 0.063 0.000 0.356 232 W C -0.042 175.940 176.519 -0.896 0.000 0.891 232 W CA -0.438 56.041 57.345 -1.443 0.000 2.408 232 W CB -0.713 27.334 29.460 -2.355 0.000 1.234 232 W HN 0.521 nan 8.180 nan 0.000 0.597 233 S N 0.897 116.188 115.700 -0.682 0.000 2.406 233 S HA 0.032 4.547 4.470 0.074 0.000 0.224 233 S C 0.698 175.091 174.600 -0.345 0.000 1.030 233 S CA 1.076 58.871 58.200 -0.674 0.000 0.958 233 S CB 0.071 62.979 63.200 -0.487 0.000 0.811 233 S HN 0.202 nan 8.310 nan 0.000 0.489 234 S N -0.497 115.088 115.700 -0.191 0.000 2.542 234 S HA 0.690 5.204 4.470 0.074 0.000 0.293 234 S C -1.481 173.125 174.600 0.010 0.000 1.089 234 S CA -0.717 57.481 58.200 -0.002 0.000 0.961 234 S CB 0.581 63.783 63.200 0.003 0.000 1.062 234 S HN 0.229 nan 8.310 nan 0.000 0.483 235 F N 4.084 124.011 119.950 -0.039 0.000 2.394 235 F HA 0.477 5.052 4.527 0.081 0.000 0.340 235 F C -1.523 174.277 175.800 0.000 0.000 1.105 235 F CA -1.802 56.092 58.000 -0.176 0.000 1.124 235 F CB 0.819 39.558 39.000 -0.436 0.000 1.145 235 F HN 0.368 nan 8.300 nan 0.000 0.505 236 P HA 0.190 nan 4.420 nan 0.000 0.277 236 P C -0.757 176.535 177.300 -0.014 0.000 1.240 236 P CA -0.325 62.855 63.100 0.132 0.000 0.798 236 P CB 0.653 32.555 31.700 0.336 0.000 0.979 237 F N 0.570 120.388 119.950 -0.219 0.000 2.506 237 F HA 0.286 4.852 4.527 0.065 0.000 0.351 237 F C 1.606 177.347 175.800 -0.098 0.000 1.136 237 F CA 0.051 57.826 58.000 -0.374 0.000 1.298 237 F CB -0.498 38.077 39.000 -0.708 0.000 1.145 237 F HN 0.289 nan 8.300 nan 0.000 0.593 238 T N -0.920 113.663 114.554 0.048 0.000 2.901 238 T HA 0.799 5.194 4.350 0.074 0.000 0.293 238 T C -1.117 173.590 174.700 0.012 0.000 1.084 238 T CA -0.864 61.314 62.100 0.131 0.000 1.008 238 T CB 1.744 70.683 68.868 0.117 0.000 1.170 238 T HN 0.181 nan 8.240 nan 0.000 0.509 239 F N -0.229 119.840 119.950 0.198 0.000 2.561 239 F HA 0.715 5.277 4.527 0.059 0.000 0.321 239 F C 1.029 176.916 175.800 0.147 0.000 1.065 239 F CA -0.703 57.398 58.000 0.169 0.000 0.934 239 F CB 1.986 41.014 39.000 0.048 0.000 1.215 239 F HN 1.031 nan 8.300 nan 0.000 0.471 240 G N -0.117 108.892 108.800 0.348 0.000 2.572 240 G HA2 0.351 4.356 3.960 0.074 0.000 0.261 240 G HA3 0.351 4.356 3.960 0.074 0.000 0.261 240 G C 0.629 175.750 174.900 0.369 0.000 1.197 240 G CA -0.160 45.099 45.100 0.265 0.000 0.870 240 G HN 0.753 nan 8.290 nan 0.000 0.548 241 S N -0.500 115.365 115.700 0.274 0.000 2.474 241 S HA 0.303 4.818 4.470 0.074 0.000 0.235 241 S C 1.391 176.185 174.600 0.323 0.000 0.997 241 S CA 0.602 58.972 58.200 0.283 0.000 0.949 241 S CB -0.674 62.635 63.200 0.182 0.000 0.766 241 S HN 2.359 nan 8.310 nan 0.000 0.517 242 G N -0.414 108.520 108.800 0.223 0.000 2.712 242 G HA2 0.023 4.027 3.960 0.074 0.000 0.686 242 G HA3 0.023 4.027 3.960 0.074 0.000 0.686 242 G C -0.668 174.178 174.900 -0.091 0.000 1.321 242 G CA -0.521 44.497 45.100 -0.138 0.000 0.813 242 G HN 0.475 nan 8.290 nan 0.000 0.599 243 T N 1.360 115.835 114.554 -0.131 0.000 2.840 243 T HA 0.514 4.908 4.350 0.074 0.000 0.287 243 T C 0.142 174.823 174.700 -0.031 0.000 0.991 243 T CA -0.575 61.517 62.100 -0.013 0.000 0.964 243 T CB 1.557 70.471 68.868 0.077 0.000 0.954 243 T HN 0.694 nan 8.240 nan 0.000 0.438 244 K N 3.637 124.024 120.400 -0.021 0.000 2.262 244 K HA 0.436 4.801 4.320 0.074 0.000 0.282 244 K C -0.809 175.813 176.600 0.036 0.000 1.066 244 K CA -0.748 55.533 56.287 -0.010 0.000 0.901 244 K CB 0.420 32.914 32.500 -0.011 0.000 1.089 244 K HN 0.323 nan 8.250 nan 0.000 0.476 245 L N 4.943 126.217 121.223 0.085 0.000 2.264 245 L HA 0.310 4.694 4.340 0.074 0.000 0.289 245 L C -0.938 175.967 176.870 0.060 0.000 1.044 245 L CA 0.293 55.184 54.840 0.084 0.000 0.807 245 L CB 1.002 43.148 42.059 0.146 0.000 1.192 245 L HN 0.658 nan 8.230 nan 0.000 0.425 246 E N 5.315 125.534 120.200 0.032 0.000 2.263 246 E HA 0.512 4.906 4.350 0.074 0.000 0.264 246 E C -0.763 175.847 176.600 0.017 0.000 0.923 246 E CA -0.949 55.465 56.400 0.023 0.000 0.802 246 E CB 2.456 32.166 29.700 0.016 0.000 1.228 246 E HN 0.661 nan 8.360 nan 0.000 0.417 247 I N -1.841 118.738 120.570 0.015 0.000 2.677 247 I HA 0.460 4.674 4.170 0.074 0.000 0.305 247 I C -0.245 175.875 176.117 0.006 0.000 0.988 247 I CA -0.940 60.366 61.300 0.010 0.000 1.260 247 I CB 0.916 38.924 38.000 0.012 0.000 1.410 247 I HN 0.220 nan 8.210 nan 0.000 0.523 248 K N 2.651 123.052 120.400 0.002 0.000 2.132 248 K HA 0.554 4.918 4.320 0.074 0.000 0.241 248 K C -0.746 175.855 176.600 0.002 0.000 1.000 248 K CA -0.858 55.430 56.287 0.001 0.000 0.911 248 K CB 0.659 33.158 32.500 -0.002 0.000 1.093 248 K HN 0.492 nan 8.250 nan 0.000 0.460 249 R N -0.477 120.025 120.500 0.002 0.000 1.372 249 R HA -0.101 4.283 4.340 0.074 0.000 0.416 249 R C -1.270 175.032 176.300 0.004 0.000 1.264 249 R CA 0.239 56.340 56.100 0.002 0.000 0.821 249 R CB -1.660 28.641 30.300 0.001 0.000 2.770 249 R HN 0.965 nan 8.270 nan 0.000 0.503 250 A N 0.000 122.822 122.820 0.004 0.000 2.254 250 A HA 0.000 4.364 4.320 0.074 0.000 0.244 250 A CA 0.000 52.040 52.037 0.005 0.000 0.836 250 A CB 0.000 19.003 19.000 0.005 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486