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 3l1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGPEIVKLK KILREKAVPP GTEVPLDVMR KGMEKVAFKA ADDIQVEQVT DATA SEQUENCE VAGCAAEWVR APGCQAGKAI LYLHGGGYVM GSINTHRSMV GEISRASQAA DATA SEQUENCE ALLLDYRLAP EHPFPAAVED GVAAYRWLLD QGFKPQHLSI SGDSAGGGLV DATA SEQUENCE LAVLVSARDQ GLPMPASAIP ISPWADMTCT NDSFKTRAEA DPMXXXGGIN DATA SEQUENCE KMAARYLNGA DAKHPYASPN FANLKGLPPL LIHVGRDEVL LDDSIKLDAK DATA SEQUENCE AKADGVKSTL EIWDDMIHVW HAFHPMLPEG KQAIVRVGEF MREQWAA 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 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 A N 1.731 124.529 122.820 -0.037 0.000 2.306 2 A HA 0.743 5.087 4.320 0.040 0.000 0.314 2 A C 0.660 178.224 177.584 -0.033 0.000 1.164 2 A CA 0.107 52.119 52.037 -0.041 0.000 0.822 2 A CB 0.239 19.212 19.000 -0.045 0.000 1.130 2 A HN 0.870 nan 8.150 nan 0.000 0.496 3 G N 1.621 110.403 108.800 -0.030 0.000 2.647 3 G HA2 0.356 4.340 3.960 0.040 0.000 0.234 3 G HA3 0.356 4.340 3.960 0.040 0.000 0.234 3 G C -1.080 173.809 174.900 -0.019 0.000 1.252 3 G CA -0.399 44.690 45.100 -0.019 0.000 0.846 3 G HN 0.530 nan 8.290 nan 0.000 0.589 4 P HA -0.018 nan 4.420 nan 0.000 0.220 4 P C 1.060 178.351 177.300 -0.016 0.000 1.152 4 P CA 0.960 64.051 63.100 -0.015 0.000 0.812 4 P CB 0.440 32.134 31.700 -0.010 0.000 0.792 5 E N -0.116 120.078 120.200 -0.011 0.000 2.072 5 E HA -0.122 4.252 4.350 0.040 0.000 0.191 5 E C 2.019 178.604 176.600 -0.025 0.000 0.985 5 E CA 0.658 57.051 56.400 -0.011 0.000 0.801 5 E CB -1.079 28.624 29.700 0.005 0.000 0.750 5 E HN 0.144 nan 8.360 nan 0.000 0.452 6 I N 0.103 120.657 120.570 -0.026 0.000 2.179 6 I HA -0.241 3.952 4.170 0.040 0.000 0.242 6 I C 1.976 178.060 176.117 -0.054 0.000 1.088 6 I CA 0.993 62.266 61.300 -0.045 0.000 1.357 6 I CB -0.222 37.749 38.000 -0.049 0.000 1.051 6 I HN -0.047 nan 8.210 nan 0.000 0.409 7 V N 1.069 120.957 119.914 -0.043 0.000 2.252 7 V HA -0.390 3.754 4.120 0.040 0.000 0.249 7 V C 2.653 178.721 176.094 -0.043 0.000 1.056 7 V CA 2.386 64.661 62.300 -0.041 0.000 1.022 7 V CB -0.859 30.945 31.823 -0.032 0.000 0.641 7 V HN 0.453 nan 8.190 nan 0.000 0.445 8 K N -0.617 119.760 120.400 -0.039 0.000 1.991 8 K HA -0.239 4.105 4.320 0.040 0.000 0.212 8 K C 2.217 178.782 176.600 -0.058 0.000 1.049 8 K CA 2.179 58.443 56.287 -0.039 0.000 0.932 8 K CB -0.439 32.044 32.500 -0.029 0.000 0.717 8 K HN 0.332 nan 8.250 nan 0.000 0.441 9 L N 2.015 123.189 121.223 -0.080 0.000 2.042 9 L HA -0.203 4.161 4.340 0.040 0.000 0.210 9 L C 2.018 178.798 176.870 -0.150 0.000 1.076 9 L CA 1.833 56.588 54.840 -0.142 0.000 0.749 9 L CB -0.314 41.622 42.059 -0.206 0.000 0.893 9 L HN 0.115 nan 8.230 nan 0.000 0.432 10 K N -0.455 119.877 120.400 -0.112 0.000 2.063 10 K HA -0.266 4.078 4.320 0.040 0.000 0.208 10 K C 2.236 178.793 176.600 -0.070 0.000 1.048 10 K CA 1.954 58.187 56.287 -0.090 0.000 0.928 10 K CB -0.220 32.241 32.500 -0.065 0.000 0.713 10 K HN 0.346 nan 8.250 nan 0.000 0.442 11 K N 1.274 121.639 120.400 -0.058 0.000 2.001 11 K HA -0.088 4.256 4.320 0.040 0.000 0.208 11 K C 2.098 178.672 176.600 -0.043 0.000 1.048 11 K CA 1.087 57.348 56.287 -0.043 0.000 0.932 11 K CB -0.076 32.404 32.500 -0.033 0.000 0.715 11 K HN 0.019 nan 8.250 nan 0.000 0.437 12 I N 1.422 121.962 120.570 -0.049 0.000 2.145 12 I HA -0.358 3.836 4.170 0.040 0.000 0.244 12 I C 2.199 178.288 176.117 -0.048 0.000 1.075 12 I CA 1.401 62.675 61.300 -0.044 0.000 1.332 12 I CB -0.428 37.546 38.000 -0.044 0.000 1.033 12 I HN 0.204 nan 8.210 nan 0.000 0.410 13 L N 0.043 121.221 121.223 -0.075 0.000 2.083 13 L HA -0.178 4.186 4.340 0.040 0.000 0.209 13 L C 2.786 179.636 176.870 -0.034 0.000 1.083 13 L CA 1.325 56.128 54.840 -0.061 0.000 0.752 13 L CB -0.557 41.443 42.059 -0.098 0.000 0.899 13 L HN 0.169 nan 8.230 nan 0.000 0.433 14 R N 0.082 120.561 120.500 -0.036 0.000 2.066 14 R HA -0.146 4.217 4.340 0.040 0.000 0.232 14 R C 2.231 178.520 176.300 -0.018 0.000 1.131 14 R CA 1.391 57.477 56.100 -0.024 0.000 0.955 14 R CB -0.234 30.052 30.300 -0.024 0.000 0.851 14 R HN 0.414 nan 8.270 nan 0.000 0.432 15 E N 0.424 120.612 120.200 -0.019 0.000 2.058 15 E HA -0.184 4.190 4.350 0.040 0.000 0.194 15 E C 1.807 178.401 176.600 -0.011 0.000 0.997 15 E CA 1.005 57.396 56.400 -0.014 0.000 0.801 15 E CB 0.067 29.758 29.700 -0.015 0.000 0.746 15 E HN 0.069 nan 8.360 nan 0.000 0.450 16 K N 0.419 120.812 120.400 -0.011 0.000 2.366 16 K HA 0.102 4.446 4.320 0.040 0.000 0.198 16 K C 0.578 177.176 176.600 -0.004 0.000 1.044 16 K CA 0.225 56.508 56.287 -0.007 0.000 0.973 16 K CB -0.112 32.385 32.500 -0.006 0.000 0.767 16 K HN 0.051 nan 8.250 nan 0.000 0.475 17 A N 1.442 124.260 122.820 -0.004 0.000 2.498 17 A HA 0.171 4.515 4.320 0.040 0.000 0.239 17 A C 0.278 177.861 177.584 -0.001 0.000 1.068 17 A CA -0.252 51.785 52.037 -0.000 0.000 0.766 17 A CB 0.322 19.321 19.000 -0.002 0.000 1.003 17 A HN -0.028 nan 8.150 nan 0.000 0.497 18 V N 4.511 124.425 119.914 0.001 0.000 2.637 18 V HA 0.167 4.310 4.120 0.040 0.000 0.296 18 V C -1.722 174.373 176.094 0.001 0.000 1.046 18 V CA -0.819 61.481 62.300 0.001 0.000 1.066 18 V CB 0.450 32.275 31.823 0.003 0.000 0.968 18 V HN 0.846 nan 8.190 nan 0.000 0.483 19 P HA 0.178 nan 4.420 nan 0.000 0.266 19 P C -2.567 174.734 177.300 0.001 0.000 1.195 19 P CA -1.064 62.036 63.100 0.000 0.000 0.768 19 P CB -0.355 31.345 31.700 0.000 0.000 0.838 20 P HA 0.045 nan 4.420 nan 0.000 0.255 20 P C 0.995 178.297 177.300 0.004 0.000 1.173 20 P CA 1.556 64.658 63.100 0.003 0.000 0.780 20 P CB -0.197 31.504 31.700 0.003 0.000 0.758 21 G N 2.307 111.110 108.800 0.005 0.000 2.799 21 G HA2 -0.198 3.786 3.960 0.040 0.000 0.200 21 G HA3 -0.198 3.786 3.960 0.040 0.000 0.200 21 G C 0.297 175.201 174.900 0.006 0.000 1.206 21 G CA -0.024 45.080 45.100 0.006 0.000 0.827 21 G HN 0.753 nan 8.290 nan 0.000 0.511 22 T N 0.837 115.394 114.554 0.006 0.000 2.866 22 T HA 0.385 4.758 4.350 0.040 0.000 0.293 22 T C 0.020 174.724 174.700 0.008 0.000 1.005 22 T CA 0.836 62.940 62.100 0.006 0.000 1.162 22 T CB 1.071 69.942 68.868 0.005 0.000 0.968 22 T HN 0.458 nan 8.240 nan 0.000 0.530 23 E N 2.563 122.769 120.200 0.010 0.000 2.130 23 E HA 0.359 4.733 4.350 0.040 0.000 0.284 23 E C -0.505 176.102 176.600 0.013 0.000 1.018 23 E CA -0.712 55.695 56.400 0.013 0.000 0.817 23 E CB 1.216 30.924 29.700 0.014 0.000 1.078 23 E HN 0.546 nan 8.360 nan 0.000 0.396 24 V N 5.983 125.905 119.914 0.014 0.000 2.406 24 V HA 0.202 4.346 4.120 0.040 0.000 0.272 24 V C -1.944 174.161 176.094 0.018 0.000 1.043 24 V CA -1.859 60.449 62.300 0.014 0.000 0.915 24 V CB 0.707 32.538 31.823 0.013 0.000 0.988 24 V HN 0.593 nan 8.190 nan 0.000 0.466 25 P HA 0.124 nan 4.420 nan 0.000 0.269 25 P C 1.002 178.316 177.300 0.023 0.000 1.215 25 P CA -0.203 62.909 63.100 0.019 0.000 0.780 25 P CB 0.832 32.540 31.700 0.015 0.000 0.898 26 L N 1.897 123.137 121.223 0.028 0.000 2.005 26 L HA -0.149 4.215 4.340 0.040 0.000 0.207 26 L C 1.828 178.715 176.870 0.028 0.000 1.072 26 L CA 2.074 56.936 54.840 0.035 0.000 0.744 26 L CB -0.538 41.548 42.059 0.045 0.000 0.895 26 L HN 0.539 nan 8.230 nan 0.000 0.433 27 D N -0.834 119.580 120.400 0.022 0.000 2.263 27 D HA -0.155 4.509 4.640 0.040 0.000 0.208 27 D C 1.945 178.252 176.300 0.011 0.000 0.971 27 D CA 1.022 55.031 54.000 0.016 0.000 0.867 27 D CB -0.395 40.412 40.800 0.012 0.000 0.929 27 D HN 0.263 nan 8.370 nan 0.000 0.492 28 V N 0.916 120.837 119.914 0.011 0.000 2.379 28 V HA -0.176 3.968 4.120 0.040 0.000 0.245 28 V C 2.821 178.920 176.094 0.007 0.000 1.044 28 V CA 1.363 63.668 62.300 0.007 0.000 1.036 28 V CB -0.438 31.390 31.823 0.007 0.000 0.664 28 V HN 0.150 nan 8.190 nan 0.000 0.453 29 M N -0.712 118.896 119.600 0.014 0.000 2.117 29 M HA -0.194 4.310 4.480 0.040 0.000 0.262 29 M C 2.465 178.773 176.300 0.013 0.000 1.065 29 M CA 1.852 57.162 55.300 0.016 0.000 1.114 29 M CB -0.461 32.155 32.600 0.027 0.000 1.361 29 M HN 0.199 nan 8.290 nan 0.000 0.408 30 R N 0.336 120.846 120.500 0.016 0.000 2.083 30 R HA -0.141 4.222 4.340 0.040 0.000 0.237 30 R C 2.175 178.471 176.300 -0.006 0.000 1.137 30 R CA 1.544 57.650 56.100 0.009 0.000 0.951 30 R CB -0.237 30.071 30.300 0.013 0.000 0.851 30 R HN 0.351 nan 8.270 nan 0.000 0.434 31 K N -0.657 119.739 120.400 -0.007 0.000 2.097 31 K HA -0.045 4.299 4.320 0.040 0.000 0.205 31 K C 2.158 178.744 176.600 -0.022 0.000 1.050 31 K CA 1.217 57.495 56.287 -0.015 0.000 0.938 31 K CB -0.156 32.338 32.500 -0.010 0.000 0.718 31 K HN 0.308 nan 8.250 nan 0.000 0.442 32 G N 1.327 110.116 108.800 -0.018 0.000 2.418 32 G HA2 -0.259 3.725 3.960 0.040 0.000 0.217 32 G HA3 -0.259 3.725 3.960 0.040 0.000 0.217 32 G C 1.455 176.331 174.900 -0.040 0.000 1.158 32 G CA 0.475 45.560 45.100 -0.024 0.000 0.771 32 G HN 0.136 nan 8.290 nan 0.000 0.545 33 M N -0.052 119.527 119.600 -0.034 0.000 2.117 33 M HA -0.041 4.462 4.480 0.040 0.000 0.262 33 M C 2.547 178.800 176.300 -0.077 0.000 1.065 33 M CA 1.188 56.457 55.300 -0.052 0.000 1.114 33 M CB -0.055 32.531 32.600 -0.024 0.000 1.361 33 M HN 0.136 nan 8.290 nan 0.000 0.408 34 E N 0.981 121.145 120.200 -0.060 0.000 2.017 34 E HA -0.243 4.131 4.350 0.040 0.000 0.193 34 E C 1.743 178.300 176.600 -0.072 0.000 0.997 34 E CA 1.967 58.328 56.400 -0.065 0.000 0.804 34 E CB -0.609 29.062 29.700 -0.048 0.000 0.757 34 E HN 0.580 nan 8.360 nan 0.000 0.448 35 K N 1.193 121.557 120.400 -0.060 0.000 2.152 35 K HA -0.120 4.224 4.320 0.040 0.000 0.206 35 K C 1.874 178.424 176.600 -0.083 0.000 1.048 35 K CA 1.784 58.036 56.287 -0.058 0.000 0.933 35 K CB -0.521 31.954 32.500 -0.041 0.000 0.721 35 K HN 0.178 nan 8.250 nan 0.000 0.447 36 V N -2.533 117.312 119.914 -0.114 0.000 3.649 36 V HA 0.435 4.579 4.120 0.040 0.000 0.275 36 V C 0.833 176.742 176.094 -0.308 0.000 1.281 36 V CA -0.335 61.860 62.300 -0.175 0.000 1.143 36 V CB -0.903 30.828 31.823 -0.152 0.000 0.892 36 V HN 0.375 nan 8.190 nan 0.000 0.441 37 A N 0.691 123.361 122.820 -0.251 0.000 2.498 37 A HA 0.529 4.872 4.320 0.040 0.000 0.239 37 A C -0.235 177.181 177.584 -0.280 0.000 1.068 37 A CA -0.181 51.678 52.037 -0.297 0.000 0.766 37 A CB -0.385 18.515 19.000 -0.167 0.000 1.003 37 A HN 0.388 nan 8.150 nan 0.000 0.497 38 F N 1.613 121.502 119.950 -0.103 0.000 2.529 38 F HA 0.179 4.729 4.527 0.039 0.000 0.365 38 F C 1.250 177.014 175.800 -0.060 0.000 1.102 38 F CA 0.255 58.204 58.000 -0.085 0.000 1.271 38 F CB 0.608 39.532 39.000 -0.127 0.000 1.120 38 F HN 0.522 nan 8.300 nan 0.000 0.579 39 K N 2.542 123.047 120.400 0.175 0.000 2.451 39 K HA 0.354 4.697 4.320 0.040 0.000 0.280 39 K C 0.027 176.682 176.600 0.091 0.000 1.020 39 K CA -0.344 55.999 56.287 0.093 0.000 1.008 39 K CB 0.477 33.019 32.500 0.070 0.000 0.917 39 K HN 0.792 nan 8.250 nan 0.000 0.478 40 A N 3.132 125.990 122.820 0.063 0.000 2.483 40 A HA 0.293 4.637 4.320 0.040 0.000 0.238 40 A C 0.085 177.695 177.584 0.045 0.000 1.070 40 A CA 0.204 52.274 52.037 0.055 0.000 0.770 40 A CB 0.208 19.227 19.000 0.032 0.000 1.008 40 A HN 0.882 nan 8.150 nan 0.000 0.497 41 A N 0.935 123.781 122.820 0.043 0.000 2.555 41 A HA 0.110 4.453 4.320 0.040 0.000 0.233 41 A C 1.163 178.761 177.584 0.022 0.000 1.060 41 A CA 0.441 52.496 52.037 0.030 0.000 0.759 41 A CB 0.025 19.040 19.000 0.026 0.000 0.995 41 A HN 0.929 nan 8.150 nan 0.000 0.506 42 D N 0.290 120.701 120.400 0.019 0.000 2.221 42 D HA -0.158 4.506 4.640 0.040 0.000 0.204 42 D C 0.639 176.948 176.300 0.015 0.000 0.982 42 D CA 1.716 55.726 54.000 0.016 0.000 0.857 42 D CB 0.096 40.904 40.800 0.014 0.000 0.934 42 D HN 0.756 nan 8.370 nan 0.000 0.475 43 D N -0.259 120.149 120.400 0.014 0.000 2.340 43 D HA -0.039 4.625 4.640 0.040 0.000 0.217 43 D C 0.632 176.941 176.300 0.014 0.000 1.081 43 D CA -0.267 53.740 54.000 0.012 0.000 0.842 43 D CB 0.077 40.883 40.800 0.010 0.000 0.934 43 D HN 0.063 nan 8.370 nan 0.000 0.511 44 I N 1.495 122.074 120.570 0.016 0.000 2.396 44 I HA 0.220 4.414 4.170 0.040 0.000 0.289 44 I C 0.416 176.549 176.117 0.027 0.000 1.056 44 I CA -0.505 60.807 61.300 0.020 0.000 1.365 44 I CB 0.459 38.469 38.000 0.017 0.000 1.407 44 I HN -0.031 nan 8.210 nan 0.000 0.509 45 Q N 5.146 124.966 119.800 0.034 0.000 2.230 45 Q HA 0.609 4.972 4.340 0.040 0.000 0.253 45 Q C -1.237 174.801 176.000 0.062 0.000 0.919 45 Q CA -0.326 55.501 55.803 0.040 0.000 0.908 45 Q CB 1.809 30.567 28.738 0.033 0.000 1.245 45 Q HN 0.480 nan 8.270 nan 0.000 0.437 46 V N 3.315 123.269 119.914 0.067 0.000 2.789 46 V HA 0.528 4.672 4.120 0.040 0.000 0.311 46 V C -1.158 175.000 176.094 0.106 0.000 1.073 46 V CA -0.701 61.652 62.300 0.089 0.000 0.921 46 V CB 2.177 34.035 31.823 0.060 0.000 1.009 46 V HN 0.866 nan 8.190 nan 0.000 0.426 47 E N 3.303 123.598 120.200 0.158 0.000 2.265 47 E HA 0.373 4.747 4.350 0.040 0.000 0.262 47 E C -1.088 175.607 176.600 0.159 0.000 0.889 47 E CA -0.583 55.919 56.400 0.171 0.000 0.789 47 E CB 1.697 31.537 29.700 0.232 0.000 1.221 47 E HN 0.717 nan 8.360 nan 0.000 0.414 48 Q N 1.994 121.848 119.800 0.091 0.000 2.313 48 Q HA 0.301 4.665 4.340 0.040 0.000 0.266 48 Q C -0.080 175.947 176.000 0.045 0.000 0.989 48 Q CA -0.156 55.671 55.803 0.040 0.000 0.890 48 Q CB 1.316 30.065 28.738 0.019 0.000 1.200 48 Q HN 0.394 nan 8.270 nan 0.000 0.396 49 V N -0.767 119.129 119.914 -0.031 0.000 3.130 49 V HA 0.636 4.780 4.120 0.040 0.000 0.310 49 V C -0.366 175.632 176.094 -0.159 0.000 1.158 49 V CA -1.066 61.201 62.300 -0.055 0.000 1.029 49 V CB 2.200 33.974 31.823 -0.080 0.000 1.057 49 V HN 0.651 nan 8.190 nan 0.000 0.436 50 T N 1.612 116.073 114.554 -0.156 0.000 2.794 50 T HA 0.734 5.107 4.350 0.040 0.000 0.280 50 T C -0.636 173.813 174.700 -0.419 0.000 0.987 50 T CA -0.397 61.574 62.100 -0.215 0.000 0.993 50 T CB 1.452 70.257 68.868 -0.104 0.000 0.939 50 T HN 0.730 nan 8.240 nan 0.000 0.449 51 V N 2.402 122.004 119.914 -0.521 0.000 2.524 51 V HA 0.609 4.753 4.120 0.040 0.000 0.297 51 V C 0.405 176.247 176.094 -0.421 0.000 1.035 51 V CA -0.934 60.874 62.300 -0.819 0.000 0.867 51 V CB 1.201 32.345 31.823 -1.131 0.000 1.004 51 V HN 1.218 nan 8.190 nan 0.000 0.426 52 A N 3.936 126.589 122.820 -0.278 0.000 2.511 52 A HA 0.031 4.375 4.320 0.040 0.000 0.297 52 A C 1.774 179.297 177.584 -0.102 0.000 1.476 52 A CA 1.499 53.474 52.037 -0.104 0.000 0.757 52 A CB -1.438 17.525 19.000 -0.062 0.000 1.072 52 A HN 2.704 nan 8.150 nan 0.000 0.413 53 G N -2.941 105.798 108.800 -0.102 0.000 2.180 53 G HA2 -0.227 3.757 3.960 0.040 0.000 0.263 53 G HA3 -0.227 3.757 3.960 0.040 0.000 0.263 53 G C 0.460 175.301 174.900 -0.099 0.000 0.989 53 G CA 0.799 45.849 45.100 -0.083 0.000 0.692 53 G HN 1.773 nan 8.290 nan 0.000 0.526 54 C N 0.390 119.609 119.300 -0.134 0.000 2.435 54 C HA 0.876 5.359 4.460 0.040 0.000 0.333 54 C C 1.099 176.000 174.990 -0.150 0.000 1.202 54 C CA -0.373 58.572 59.018 -0.123 0.000 1.830 54 C CB 1.224 28.900 27.740 -0.107 0.000 2.326 54 C HN 1.117 nan 8.230 nan 0.000 0.507 55 A N 1.746 124.495 122.820 -0.118 0.000 2.498 55 A HA 0.611 4.955 4.320 0.040 0.000 0.239 55 A C 0.203 177.694 177.584 -0.155 0.000 1.068 55 A CA 0.465 52.428 52.037 -0.122 0.000 0.766 55 A CB 0.010 18.957 19.000 -0.087 0.000 1.003 55 A HN 1.548 nan 8.150 nan 0.000 0.497 56 A N 2.135 124.843 122.820 -0.187 0.000 2.593 56 A HA 0.769 5.113 4.320 0.040 0.000 0.290 56 A C -0.733 176.745 177.584 -0.177 0.000 1.126 56 A CA -0.648 51.258 52.037 -0.218 0.000 0.695 56 A CB 1.153 19.931 19.000 -0.371 0.000 1.290 56 A HN 0.796 nan 8.150 nan 0.000 0.414 57 E N -0.255 119.851 120.200 -0.158 0.000 2.248 57 E HA 0.331 4.705 4.350 0.040 0.000 0.267 57 E C -1.680 174.871 176.600 -0.081 0.000 0.877 57 E CA -0.261 56.096 56.400 -0.072 0.000 0.759 57 E CB 1.845 31.543 29.700 -0.004 0.000 1.182 57 E HN 0.608 nan 8.360 nan 0.000 0.418 58 W N 2.135 123.454 121.300 0.032 0.000 2.304 58 W HA 0.291 4.973 4.660 0.038 0.000 0.313 58 W C -0.432 176.108 176.519 0.034 0.000 1.323 58 W CA -0.452 56.925 57.345 0.053 0.000 1.223 58 W CB 0.888 30.399 29.460 0.085 0.000 1.237 58 W HN 0.152 nan 8.180 nan 0.000 0.535 59 V N 5.671 125.787 119.914 0.338 0.000 2.376 59 V HA 0.394 4.538 4.120 0.040 0.000 0.287 59 V C -0.173 176.017 176.094 0.160 0.000 1.015 59 V CA -1.082 61.323 62.300 0.175 0.000 0.834 59 V CB 1.202 33.080 31.823 0.090 0.000 1.001 59 V HN 0.457 nan 8.190 nan 0.000 0.428 60 R N 3.529 124.096 120.500 0.112 0.000 2.352 60 R HA 0.672 5.036 4.340 0.040 0.000 0.304 60 R C 0.310 176.635 176.300 0.042 0.000 1.104 60 R CA -0.317 55.825 56.100 0.071 0.000 0.991 60 R CB 1.823 32.148 30.300 0.042 0.000 1.140 60 R HN 0.818 nan 8.270 nan 0.000 0.540 61 A N 4.472 127.313 122.820 0.035 0.000 2.433 61 A HA 0.223 4.566 4.320 0.040 0.000 0.250 61 A C -1.885 175.709 177.584 0.016 0.000 1.113 61 A CA -0.773 51.275 52.037 0.019 0.000 0.794 61 A CB -0.376 18.632 19.000 0.014 0.000 1.067 61 A HN 0.417 nan 8.150 nan 0.000 0.510 62 P HA 0.321 nan 4.420 nan 0.000 0.271 62 P C 0.459 177.765 177.300 0.010 0.000 1.216 62 P CA 1.268 64.372 63.100 0.008 0.000 0.771 62 P CB 0.826 32.530 31.700 0.007 0.000 0.864 63 G N 1.442 110.245 108.800 0.004 0.000 2.141 63 G HA2 -0.175 3.809 3.960 0.040 0.000 0.195 63 G HA3 -0.175 3.809 3.960 0.040 0.000 0.195 63 G C -0.012 174.891 174.900 0.005 0.000 1.012 63 G CA -0.559 44.544 45.100 0.006 0.000 0.696 63 G HN 0.664 nan 8.290 nan 0.000 0.508 64 C N 0.686 119.982 119.300 -0.006 0.000 2.593 64 C HA 0.555 5.038 4.460 0.040 0.000 0.409 64 C C 0.936 175.901 174.990 -0.043 0.000 1.304 64 C CA -0.142 58.868 59.018 -0.013 0.000 2.007 64 C CB 0.935 28.663 27.740 -0.020 0.000 2.614 64 C HN 0.630 nan 8.230 nan 0.000 0.585 65 Q N 2.082 121.847 119.800 -0.058 0.000 2.288 65 Q HA 0.487 4.851 4.340 0.040 0.000 0.258 65 Q C 0.147 176.066 176.000 -0.134 0.000 0.957 65 Q CA 0.138 55.878 55.803 -0.105 0.000 0.919 65 Q CB 0.962 29.615 28.738 -0.141 0.000 1.185 65 Q HN 0.871 nan 8.270 nan 0.000 0.408 66 A N 2.903 125.643 122.820 -0.134 0.000 2.591 66 A HA 0.347 4.691 4.320 0.040 0.000 0.244 66 A C 1.308 178.767 177.584 -0.209 0.000 1.031 66 A CA 1.041 52.985 52.037 -0.155 0.000 0.767 66 A CB -0.767 18.144 19.000 -0.149 0.000 0.942 66 A HN 1.316 nan 8.150 nan 0.000 0.514 67 G N 1.740 110.438 108.800 -0.169 0.000 2.241 67 G HA2 -0.210 3.774 3.960 0.040 0.000 0.244 67 G HA3 -0.210 3.774 3.960 0.040 0.000 0.244 67 G C 0.335 175.230 174.900 -0.008 0.000 0.998 67 G CA 0.611 45.595 45.100 -0.193 0.000 0.621 67 G HN 0.795 nan 8.290 nan 0.000 0.519 68 K N 0.838 121.165 120.400 -0.123 0.000 2.098 68 K HA 0.878 5.222 4.320 0.040 0.000 0.261 68 K C 0.175 176.729 176.600 -0.077 0.000 0.987 68 K CA 0.309 56.427 56.287 -0.282 0.000 0.916 68 K CB 1.742 33.875 32.500 -0.611 0.000 1.039 68 K HN 1.240 nan 8.250 nan 0.000 0.455 69 A N 2.220 125.000 122.820 -0.066 0.000 2.594 69 A HA 0.619 4.963 4.320 0.040 0.000 0.296 69 A C -1.255 176.478 177.584 0.248 0.000 1.061 69 A CA -0.753 51.292 52.037 0.014 0.000 0.689 69 A CB 0.821 19.552 19.000 -0.449 0.000 1.280 69 A HN 0.569 nan 8.150 nan 0.000 0.406 70 I N 1.943 122.683 120.570 0.284 0.000 2.378 70 I HA 0.348 4.542 4.170 0.040 0.000 0.291 70 I C -0.555 175.681 176.117 0.198 0.000 0.992 70 I CA -0.802 60.663 61.300 0.276 0.000 1.154 70 I CB 1.774 39.944 38.000 0.285 0.000 1.315 70 I HN 0.602 nan 8.210 nan 0.000 0.448 71 L N 8.259 129.577 121.223 0.158 0.000 2.315 71 L HA 0.267 4.630 4.340 0.040 0.000 0.283 71 L C -1.226 175.685 176.870 0.067 0.000 1.089 71 L CA 0.183 55.080 54.840 0.095 0.000 0.833 71 L CB -0.058 42.065 42.059 0.107 0.000 1.170 71 L HN 0.432 nan 8.230 nan 0.000 0.442 72 Y N 5.656 125.952 120.300 -0.006 0.000 2.331 72 Y HA 0.585 5.158 4.550 0.038 0.000 0.338 72 Y C -0.989 174.903 175.900 -0.014 0.000 0.976 72 Y CA -0.697 57.395 58.100 -0.014 0.000 1.137 72 Y CB 1.154 39.614 38.460 -0.001 0.000 1.172 72 Y HN 0.553 nan 8.280 nan 0.000 0.478 73 L N 7.508 128.363 121.223 -0.613 0.000 2.294 73 L HA 0.329 4.693 4.340 0.040 0.000 0.283 73 L C -0.341 176.310 176.870 -0.365 0.000 1.015 73 L CA -0.997 53.650 54.840 -0.322 0.000 0.831 73 L CB 0.537 42.381 42.059 -0.359 0.000 1.217 73 L HN 0.745 nan 8.230 nan 0.000 0.420 74 H N 1.087 120.124 119.070 -0.054 0.000 2.679 74 H HA 0.562 5.142 4.556 0.040 0.000 0.369 74 H C 0.492 175.650 175.328 -0.282 0.000 1.178 74 H CA -0.251 55.595 56.048 -0.336 0.000 1.419 74 H CB 0.686 30.045 29.762 -0.672 0.000 1.458 74 H HN 0.542 nan 8.280 nan 0.000 0.605 75 G N -1.188 107.492 108.800 -0.200 0.000 2.563 75 G HA2 0.438 4.422 3.960 0.040 0.000 0.283 75 G HA3 0.438 4.422 3.960 0.040 0.000 0.283 75 G C 0.437 175.449 174.900 0.187 0.000 1.309 75 G CA -0.828 44.291 45.100 0.032 0.000 1.022 75 G HN 1.532 nan 8.290 nan 0.000 0.501 76 G N -2.643 106.242 108.800 0.141 0.000 2.192 76 G HA2 0.388 4.372 3.960 0.040 0.000 0.152 76 G HA3 0.388 4.372 3.960 0.040 0.000 0.152 76 G C 1.061 176.028 174.900 0.112 0.000 1.057 76 G CA 0.648 45.839 45.100 0.151 0.000 0.748 76 G HN 2.331 nan 8.290 nan 0.000 0.488 77 G N -0.419 108.444 108.800 0.105 0.000 2.212 77 G HA2 -0.223 3.761 3.960 0.040 0.000 0.267 77 G HA3 -0.223 3.761 3.960 0.040 0.000 0.267 77 G C 0.901 175.986 174.900 0.309 0.000 1.002 77 G CA 1.447 46.698 45.100 0.252 0.000 0.729 77 G HN 1.999 nan 8.290 nan 0.000 0.517 78 Y N -4.225 116.137 120.300 0.104 0.000 4.916 78 Y HA -0.383 4.190 4.550 0.039 0.000 0.247 78 Y C 2.188 178.158 175.900 0.118 0.000 0.962 78 Y CA 2.170 60.255 58.100 -0.026 0.000 1.933 78 Y CB -1.798 36.302 38.460 -0.600 0.000 1.451 78 Y HN 1.129 nan 8.280 nan 0.000 0.539 79 V N -3.036 117.027 119.914 0.248 0.000 3.612 79 V HA 0.383 4.527 4.120 0.040 0.000 0.268 79 V C 0.603 176.785 176.094 0.146 0.000 1.365 79 V CA 0.868 63.292 62.300 0.207 0.000 1.044 79 V CB 0.719 32.657 31.823 0.192 0.000 0.820 79 V HN 0.314 nan 8.190 nan 0.000 0.444 80 M N -0.432 119.250 119.600 0.137 0.000 3.079 80 M HA 0.910 5.414 4.480 0.040 0.000 0.277 80 M C 0.011 176.391 176.300 0.133 0.000 1.317 80 M CA -0.031 55.330 55.300 0.102 0.000 0.793 80 M CB 1.615 34.262 32.600 0.078 0.000 1.690 80 M HN 0.897 nan 8.290 nan 0.000 0.451 81 G N 0.715 109.544 108.800 0.049 0.000 2.662 81 G HA2 0.327 4.311 3.960 0.040 0.000 0.686 81 G HA3 0.327 4.311 3.960 0.040 0.000 0.686 81 G C -0.806 173.843 174.900 -0.420 0.000 1.271 81 G CA -0.158 44.903 45.100 -0.065 0.000 0.816 81 G HN 2.151 nan 8.290 nan 0.000 0.608 82 S N -0.993 114.299 115.700 -0.681 0.000 2.683 82 S HA 0.652 5.145 4.470 0.040 0.000 0.269 82 S C 1.170 175.483 174.600 -0.478 0.000 1.165 82 S CA -0.110 57.728 58.200 -0.604 0.000 0.840 82 S CB 0.648 63.693 63.200 -0.259 0.000 1.169 82 S HN 1.261 nan 8.310 nan 0.000 0.490 83 I N 1.504 121.907 120.570 -0.279 0.000 2.151 83 I HA -0.270 3.924 4.170 0.040 0.000 0.243 83 I C 2.236 178.301 176.117 -0.086 0.000 1.080 83 I CA 1.855 63.071 61.300 -0.140 0.000 1.339 83 I CB -0.822 37.118 38.000 -0.101 0.000 1.039 83 I HN 0.597 nan 8.210 nan 0.000 0.409 84 N N 0.603 119.249 118.700 -0.090 0.000 2.043 84 N HA -0.192 4.572 4.740 0.040 0.000 0.193 84 N C 1.928 177.402 175.510 -0.059 0.000 1.037 84 N CA 2.329 55.341 53.050 -0.063 0.000 0.851 84 N CB -0.982 37.465 38.487 -0.067 0.000 1.027 84 N HN 0.500 nan 8.380 nan 0.000 0.422 85 T N -2.773 111.743 114.554 -0.064 0.000 2.881 85 T HA -0.121 4.253 4.350 0.040 0.000 0.270 85 T C 1.248 175.870 174.700 -0.130 0.000 1.068 85 T CA 1.417 63.474 62.100 -0.073 0.000 1.131 85 T CB -0.300 68.564 68.868 -0.008 0.000 0.871 85 T HN 0.315 nan 8.240 nan 0.000 0.479 86 H N -0.778 118.219 119.070 -0.123 0.000 2.893 86 H HA 0.467 5.046 4.556 0.038 0.000 0.270 86 H C 2.108 177.363 175.328 -0.123 0.000 1.095 86 H CA -0.378 55.606 56.048 -0.106 0.000 1.186 86 H CB 0.209 29.933 29.762 -0.063 0.000 1.562 86 H HN 0.212 nan 8.280 nan 0.000 0.536 87 R N 0.146 120.644 120.500 -0.003 0.000 2.105 87 R HA -0.170 4.194 4.340 0.040 0.000 0.239 87 R C 2.148 178.434 176.300 -0.023 0.000 1.135 87 R CA 1.634 57.722 56.100 -0.021 0.000 0.967 87 R CB -0.025 30.270 30.300 -0.008 0.000 0.861 87 R HN 0.242 nan 8.270 nan 0.000 0.442 88 S N 0.299 116.005 115.700 0.011 0.000 2.343 88 S HA -0.208 4.286 4.470 0.040 0.000 0.219 88 S C 2.018 176.641 174.600 0.038 0.000 1.033 88 S CA 1.533 59.778 58.200 0.076 0.000 1.014 88 S CB -0.234 63.075 63.200 0.181 0.000 0.915 88 S HN 0.467 nan 8.310 nan 0.000 0.435 89 M N 0.878 120.481 119.600 0.006 0.000 2.108 89 M HA -0.086 4.418 4.480 0.040 0.000 0.261 89 M C 1.866 178.008 176.300 -0.264 0.000 1.066 89 M CA 1.712 56.929 55.300 -0.137 0.000 1.107 89 M CB -0.252 32.267 32.600 -0.134 0.000 1.356 89 M HN 0.327 nan 8.290 nan 0.000 0.406 90 V N 0.009 119.750 119.914 -0.289 0.000 2.667 90 V HA -0.125 4.019 4.120 0.040 0.000 0.252 90 V C 2.533 178.517 176.094 -0.184 0.000 1.065 90 V CA 1.720 63.798 62.300 -0.370 0.000 1.083 90 V CB -1.438 30.110 31.823 -0.459 0.000 0.692 90 V HN 0.710 nan 8.190 nan 0.000 0.468 91 G N -0.043 108.681 108.800 -0.127 0.000 2.418 91 G HA2 -0.210 3.774 3.960 0.040 0.000 0.217 91 G HA3 -0.210 3.774 3.960 0.040 0.000 0.217 91 G C 1.459 176.296 174.900 -0.104 0.000 1.158 91 G CA 0.630 45.685 45.100 -0.075 0.000 0.771 91 G HN 0.474 nan 8.290 nan 0.000 0.545 92 E N 0.532 120.615 120.200 -0.194 0.000 2.106 92 E HA -0.026 4.348 4.350 0.040 0.000 0.192 92 E C 2.564 179.077 176.600 -0.145 0.000 0.984 92 E CA 0.386 56.647 56.400 -0.231 0.000 0.806 92 E CB -0.272 29.128 29.700 -0.500 0.000 0.750 92 E HN 0.547 nan 8.360 nan 0.000 0.458 93 I N 0.757 121.242 120.570 -0.142 0.000 2.315 93 I HA -0.230 3.964 4.170 0.040 0.000 0.248 93 I C 2.558 178.676 176.117 0.001 0.000 1.117 93 I CA 1.040 62.300 61.300 -0.067 0.000 1.404 93 I CB -0.244 37.709 38.000 -0.077 0.000 1.071 93 I HN 0.025 nan 8.210 nan 0.000 0.419 94 S N 0.811 116.510 115.700 -0.001 0.000 2.382 94 S HA -0.229 4.265 4.470 0.040 0.000 0.228 94 S C 2.270 176.898 174.600 0.046 0.000 1.027 94 S CA 1.352 59.583 58.200 0.052 0.000 0.991 94 S CB -0.248 62.983 63.200 0.053 0.000 0.823 94 S HN 0.322 nan 8.310 nan 0.000 0.469 95 R N 0.412 120.918 120.500 0.009 0.000 2.080 95 R HA -0.078 4.286 4.340 0.040 0.000 0.236 95 R C 2.415 178.733 176.300 0.031 0.000 1.137 95 R CA 1.604 57.710 56.100 0.011 0.000 0.943 95 R CB -0.730 29.560 30.300 -0.017 0.000 0.846 95 R HN 0.494 nan 8.270 nan 0.000 0.431 96 A N -0.106 122.730 122.820 0.026 0.000 1.968 96 A HA -0.099 4.244 4.320 0.040 0.000 0.217 96 A C 1.961 179.593 177.584 0.081 0.000 1.169 96 A CA 1.638 53.703 52.037 0.046 0.000 0.638 96 A CB -0.234 18.785 19.000 0.032 0.000 0.812 96 A HN 0.563 nan 8.150 nan 0.000 0.446 97 S N -1.575 114.189 115.700 0.107 0.000 2.540 97 S HA 0.158 4.652 4.470 0.040 0.000 0.218 97 S C 0.464 175.212 174.600 0.245 0.000 0.977 97 S CA 0.435 58.742 58.200 0.180 0.000 0.918 97 S CB -0.313 63.007 63.200 0.200 0.000 0.806 97 S HN 0.548 nan 8.310 nan 0.000 0.496 98 Q N 0.573 120.464 119.800 0.152 0.000 2.423 98 Q HA -0.187 4.177 4.340 0.040 0.000 0.332 98 Q C -0.067 176.009 176.000 0.127 0.000 1.355 98 Q CA 0.654 56.526 55.803 0.115 0.000 0.947 98 Q CB -2.237 26.558 28.738 0.095 0.000 1.189 98 Q HN 0.829 nan 8.270 nan 0.000 0.418 99 A N -0.494 122.421 122.820 0.159 0.000 2.486 99 A HA 0.842 5.186 4.320 0.040 0.000 0.300 99 A C -0.471 177.196 177.584 0.139 0.000 1.048 99 A CA -0.124 52.000 52.037 0.145 0.000 0.696 99 A CB 1.485 20.680 19.000 0.324 0.000 1.278 99 A HN 0.547 nan 8.150 nan 0.000 0.405 100 A N 0.771 123.652 122.820 0.101 0.000 2.425 100 A HA 0.627 4.971 4.320 0.040 0.000 0.249 100 A C 0.578 178.344 177.584 0.304 0.000 1.084 100 A CA 0.420 52.553 52.037 0.159 0.000 0.781 100 A CB 0.070 19.096 19.000 0.043 0.000 1.019 100 A HN 2.294 nan 8.150 nan 0.000 0.490 101 A N 2.607 125.620 122.820 0.322 0.000 2.292 101 A HA 0.571 4.915 4.320 0.040 0.000 0.319 101 A C -0.169 177.581 177.584 0.278 0.000 1.206 101 A CA -0.520 51.688 52.037 0.285 0.000 0.835 101 A CB 0.498 19.590 19.000 0.154 0.000 1.164 101 A HN 0.959 nan 8.150 nan 0.000 0.505 102 L N 4.043 125.306 121.223 0.067 0.000 2.295 102 L HA 0.298 4.662 4.340 0.040 0.000 0.288 102 L C -1.076 175.727 176.870 -0.112 0.000 1.079 102 L CA -0.414 54.226 54.840 -0.334 0.000 0.830 102 L CB 0.600 42.328 42.059 -0.550 0.000 1.200 102 L HN 0.722 nan 8.230 nan 0.000 0.438 103 L N 6.753 127.916 121.223 -0.101 0.000 2.270 103 L HA 0.326 4.690 4.340 0.040 0.000 0.286 103 L C -0.532 176.313 176.870 -0.041 0.000 1.059 103 L CA 0.093 54.937 54.840 0.007 0.000 0.839 103 L CB 0.959 43.027 42.059 0.016 0.000 1.221 103 L HN 0.494 nan 8.230 nan 0.000 0.431 104 L N 4.028 125.262 121.223 0.019 0.000 2.290 104 L HA 0.262 4.626 4.340 0.040 0.000 0.284 104 L C -0.304 176.600 176.870 0.056 0.000 1.078 104 L CA -0.309 54.528 54.840 -0.004 0.000 0.815 104 L CB 1.340 43.422 42.059 0.038 0.000 1.162 104 L HN 0.612 nan 8.230 nan 0.000 0.435 105 D N 4.518 124.897 120.400 -0.036 0.000 2.631 105 D HA 0.107 4.771 4.640 0.040 0.000 0.227 105 D C -0.244 176.023 176.300 -0.056 0.000 1.146 105 D CA -0.271 53.683 54.000 -0.077 0.000 1.009 105 D CB -0.257 40.480 40.800 -0.106 0.000 1.057 105 D HN 0.265 nan 8.370 nan 0.000 0.509 106 Y N -0.192 120.132 120.300 0.040 0.000 2.426 106 Y HA 0.320 4.894 4.550 0.040 0.000 0.344 106 Y C 0.738 176.651 175.900 0.021 0.000 1.256 106 Y CA -1.075 57.019 58.100 -0.010 0.000 1.451 106 Y CB 0.379 38.817 38.460 -0.037 0.000 1.342 106 Y HN -0.073 nan 8.280 nan 0.000 0.600 107 R N 2.324 122.933 120.500 0.182 0.000 2.585 107 R HA 0.215 4.579 4.340 0.040 0.000 0.275 107 R C -0.805 175.694 176.300 0.332 0.000 1.018 107 R CA 0.081 56.246 56.100 0.108 0.000 1.072 107 R CB 0.027 30.221 30.300 -0.176 0.000 0.953 107 R HN 0.684 nan 8.270 nan 0.000 0.419 108 L N 2.012 123.421 121.223 0.309 0.000 2.331 108 L HA 0.535 4.899 4.340 0.040 0.000 0.275 108 L C 0.340 177.414 176.870 0.339 0.000 1.022 108 L CA -0.916 54.116 54.840 0.320 0.000 0.812 108 L CB 1.838 44.011 42.059 0.189 0.000 1.257 108 L HN 0.681 nan 8.230 nan 0.000 0.435 109 A N 3.082 126.113 122.820 0.351 0.000 2.287 109 A HA 0.516 4.860 4.320 0.040 0.000 0.273 109 A C -1.803 175.898 177.584 0.195 0.000 1.091 109 A CA -1.192 51.018 52.037 0.288 0.000 0.817 109 A CB 0.027 19.270 19.000 0.404 0.000 1.069 109 A HN 0.624 nan 8.150 nan 0.000 0.492 110 P HA -0.009 nan 4.420 nan 0.000 0.241 110 P C 0.333 177.645 177.300 0.020 0.000 1.191 110 P CA 0.712 63.868 63.100 0.093 0.000 0.771 110 P CB 0.305 32.044 31.700 0.065 0.000 0.929 111 E N -0.278 119.903 120.200 -0.031 0.000 2.110 111 E HA -0.125 4.249 4.350 0.040 0.000 0.193 111 E C 0.572 176.916 176.600 -0.427 0.000 0.988 111 E CA 1.192 57.444 56.400 -0.245 0.000 0.804 111 E CB -0.447 29.057 29.700 -0.327 0.000 0.745 111 E HN 0.525 nan 8.360 nan 0.000 0.458 112 H N -0.603 118.518 119.070 0.086 0.000 2.953 112 H HA 0.301 4.881 4.556 0.039 0.000 0.290 112 H C -2.452 172.940 175.328 0.106 0.000 1.113 112 H CA -2.228 53.866 56.048 0.076 0.000 1.454 112 H CB 0.983 30.795 29.762 0.083 0.000 1.525 112 H HN 0.027 nan 8.280 nan 0.000 0.505 113 P HA 0.007 nan 4.420 nan 0.000 0.274 113 P C 0.281 177.532 177.300 -0.083 0.000 1.256 113 P CA -0.656 62.475 63.100 0.052 0.000 0.795 113 P CB 0.654 32.347 31.700 -0.013 0.000 1.038 114 F N 2.763 122.287 119.950 -0.709 0.000 2.604 114 F HA 0.004 4.554 4.527 0.039 0.000 0.390 114 F C -1.543 174.015 175.800 -0.404 0.000 1.053 114 F CA -0.746 56.726 58.000 -0.880 0.000 1.256 114 F CB -0.129 38.014 39.000 -1.427 0.000 0.996 114 F HN 0.265 nan 8.300 nan 0.000 0.564 115 P HA 0.243 nan 4.420 nan 0.000 0.262 115 P C 0.464 177.553 177.300 -0.352 0.000 1.651 115 P CA 0.515 63.007 63.100 -1.014 0.000 1.119 115 P CB 0.328 31.337 31.700 -1.150 0.000 1.552 116 A N 1.697 124.415 122.820 -0.170 0.000 1.884 116 A HA -0.180 4.164 4.320 0.040 0.000 0.219 116 A C 2.353 179.941 177.584 0.006 0.000 1.197 116 A CA 2.430 54.445 52.037 -0.038 0.000 0.637 116 A CB -1.450 17.594 19.000 0.073 0.000 0.827 116 A HN 0.288 nan 8.150 nan 0.000 0.450 117 A N -0.749 122.137 122.820 0.109 0.000 1.908 117 A HA -0.026 4.317 4.320 0.040 0.000 0.218 117 A C 2.245 179.752 177.584 -0.127 0.000 1.181 117 A CA 2.025 54.069 52.037 0.011 0.000 0.627 117 A CB -1.026 17.995 19.000 0.036 0.000 0.818 117 A HN 0.532 nan 8.150 nan 0.000 0.445 118 V N -0.045 119.823 119.914 -0.077 0.000 2.295 118 V HA -0.286 3.857 4.120 0.040 0.000 0.246 118 V C 2.341 178.352 176.094 -0.139 0.000 1.049 118 V CA 2.283 64.508 62.300 -0.126 0.000 1.024 118 V CB -1.075 30.679 31.823 -0.115 0.000 0.648 118 V HN 0.639 nan 8.190 nan 0.000 0.447 119 E N 0.318 120.442 120.200 -0.127 0.000 2.058 119 E HA -0.250 4.124 4.350 0.040 0.000 0.194 119 E C 2.023 178.584 176.600 -0.065 0.000 0.997 119 E CA 1.641 57.984 56.400 -0.094 0.000 0.801 119 E CB -0.262 29.384 29.700 -0.090 0.000 0.746 119 E HN 0.608 nan 8.360 nan 0.000 0.450 120 D N -0.063 120.303 120.400 -0.057 0.000 2.117 120 D HA -0.125 4.539 4.640 0.040 0.000 0.197 120 D C 1.995 178.271 176.300 -0.040 0.000 0.987 120 D CA 1.364 55.344 54.000 -0.034 0.000 0.829 120 D CB -0.737 40.074 40.800 0.019 0.000 0.961 120 D HN 0.284 nan 8.370 nan 0.000 0.460 121 G N 0.794 109.542 108.800 -0.086 0.000 2.459 121 G HA2 -0.224 3.760 3.960 0.040 0.000 0.217 121 G HA3 -0.224 3.760 3.960 0.040 0.000 0.217 121 G C 1.891 176.779 174.900 -0.020 0.000 1.183 121 G CA 0.986 46.033 45.100 -0.089 0.000 0.776 121 G HN 0.244 nan 8.290 nan 0.000 0.552 122 V N 1.632 121.525 119.914 -0.035 0.000 2.295 122 V HA -0.147 3.997 4.120 0.040 0.000 0.246 122 V C 3.355 179.507 176.094 0.096 0.000 1.049 122 V CA 2.132 64.447 62.300 0.026 0.000 1.024 122 V CB -0.953 30.849 31.823 -0.035 0.000 0.648 122 V HN 0.490 nan 8.190 nan 0.000 0.447 123 A N -0.041 122.809 122.820 0.050 0.000 1.902 123 A HA -0.137 4.207 4.320 0.040 0.000 0.217 123 A C 2.444 180.099 177.584 0.119 0.000 1.181 123 A CA 2.144 54.223 52.037 0.070 0.000 0.623 123 A CB -0.841 18.176 19.000 0.029 0.000 0.818 123 A HN 0.588 nan 8.150 nan 0.000 0.443 124 A N -1.406 121.464 122.820 0.083 0.000 1.908 124 A HA -0.173 4.170 4.320 0.040 0.000 0.218 124 A C 2.164 179.883 177.584 0.224 0.000 1.181 124 A CA 1.852 53.944 52.037 0.092 0.000 0.627 124 A CB -0.854 18.152 19.000 0.011 0.000 0.818 124 A HN 0.733 nan 8.150 nan 0.000 0.445 125 Y N 0.129 120.474 120.300 0.076 0.000 2.145 125 Y HA -0.176 4.399 4.550 0.042 0.000 0.286 125 Y C 2.547 178.523 175.900 0.127 0.000 1.145 125 Y CA 2.064 60.216 58.100 0.087 0.000 1.148 125 Y CB -0.449 38.031 38.460 0.033 0.000 0.981 125 Y HN 0.290 nan 8.280 nan 0.000 0.507 126 R N -0.964 119.575 120.500 0.066 0.000 2.091 126 R HA -0.269 4.095 4.340 0.040 0.000 0.238 126 R C 2.222 178.553 176.300 0.052 0.000 1.136 126 R CA 1.995 58.094 56.100 -0.001 0.000 0.959 126 R CB -1.001 29.340 30.300 0.069 0.000 0.856 126 R HN 0.594 nan 8.270 nan 0.000 0.437 127 W N 1.130 122.411 121.300 -0.031 0.000 2.321 127 W HA -0.232 4.451 4.660 0.038 0.000 0.306 127 W C 1.618 178.163 176.519 0.044 0.000 1.217 127 W CA 1.639 58.987 57.345 0.005 0.000 1.257 127 W CB -0.331 29.133 29.460 0.007 0.000 1.145 127 W HN 0.069 nan 8.180 nan 0.000 0.509 128 L N -0.102 121.256 121.223 0.225 0.000 1.994 128 L HA -0.277 4.087 4.340 0.040 0.000 0.208 128 L C 2.620 179.530 176.870 0.067 0.000 1.071 128 L CA 1.565 56.494 54.840 0.149 0.000 0.745 128 L CB -1.283 40.854 42.059 0.130 0.000 0.892 128 L HN 0.027 nan 8.230 nan 0.000 0.431 129 L N -0.329 120.831 121.223 -0.104 0.000 1.997 129 L HA -0.315 4.048 4.340 0.040 0.000 0.216 129 L C 2.269 179.078 176.870 -0.100 0.000 1.074 129 L CA 1.484 56.251 54.840 -0.121 0.000 0.763 129 L CB -0.835 41.085 42.059 -0.231 0.000 0.890 129 L HN 0.301 nan 8.230 nan 0.000 0.434 130 D N -0.655 119.669 120.400 -0.126 0.000 2.228 130 D HA -0.187 4.477 4.640 0.040 0.000 0.203 130 D C 2.290 178.453 176.300 -0.230 0.000 0.988 130 D CA 0.932 54.839 54.000 -0.156 0.000 0.864 130 D CB -0.133 40.582 40.800 -0.143 0.000 0.928 130 D HN 0.330 nan 8.370 nan 0.000 0.469 131 Q N -1.060 118.560 119.800 -0.299 0.000 2.432 131 Q HA 0.148 4.512 4.340 0.040 0.000 0.205 131 Q C 1.453 177.283 176.000 -0.284 0.000 0.945 131 Q CA 0.909 56.501 55.803 -0.351 0.000 0.924 131 Q CB 0.849 29.327 28.738 -0.433 0.000 1.016 131 Q HN 0.396 nan 8.270 nan 0.000 0.503 132 G N 0.061 108.738 108.800 -0.205 0.000 2.192 132 G HA2 -0.211 3.773 3.960 0.040 0.000 0.193 132 G HA3 -0.211 3.773 3.960 0.040 0.000 0.193 132 G C -0.176 174.589 174.900 -0.225 0.000 0.999 132 G CA -0.568 44.395 45.100 -0.228 0.000 0.659 132 G HN 0.231 nan 8.290 nan 0.000 0.503 133 F N 2.260 122.170 119.950 -0.066 0.000 2.484 133 F HA 0.476 5.027 4.527 0.040 0.000 0.360 133 F C 1.118 176.915 175.800 -0.003 0.000 1.101 133 F CA -0.143 57.856 58.000 -0.001 0.000 1.251 133 F CB 0.790 39.815 39.000 0.042 0.000 1.132 133 F HN -0.230 nan 8.300 nan 0.000 0.570 134 K N 5.042 125.562 120.400 0.200 0.000 2.218 134 K HA 0.193 4.537 4.320 0.040 0.000 0.276 134 K C -1.707 174.918 176.600 0.041 0.000 1.022 134 K CA -1.901 54.399 56.287 0.023 0.000 0.946 134 K CB 0.795 33.186 32.500 -0.182 0.000 1.000 134 K HN 0.191 nan 8.250 nan 0.000 0.468 135 P HA -0.268 nan 4.420 nan 0.000 0.220 135 P C 1.097 178.479 177.300 0.136 0.000 1.155 135 P CA 1.652 64.824 63.100 0.121 0.000 0.880 135 P CB 0.258 32.013 31.700 0.092 0.000 0.790 136 Q N -1.277 118.516 119.800 -0.012 0.000 2.488 136 Q HA -0.146 4.218 4.340 0.040 0.000 0.211 136 Q C 0.713 176.789 176.000 0.126 0.000 0.967 136 Q CA 1.469 57.290 55.803 0.030 0.000 0.926 136 Q CB -1.159 27.523 28.738 -0.094 0.000 0.992 136 Q HN 0.527 nan 8.270 nan 0.000 0.506 137 H N -0.281 118.870 119.070 0.134 0.000 2.542 137 H HA 0.423 5.002 4.556 0.039 0.000 0.283 137 H C -0.092 175.291 175.328 0.092 0.000 1.059 137 H CA -0.475 55.489 56.048 -0.139 0.000 1.162 137 H CB 0.686 30.366 29.762 -0.137 0.000 1.539 137 H HN 0.019 nan 8.280 nan 0.000 0.543 138 L N 0.112 121.668 121.223 0.555 0.000 2.333 138 L HA 0.532 4.896 4.340 0.040 0.000 0.269 138 L C -0.112 177.128 176.870 0.617 0.000 1.010 138 L CA -0.795 54.374 54.840 0.547 0.000 0.818 138 L CB 2.184 44.494 42.059 0.418 0.000 1.306 138 L HN -0.020 nan 8.230 nan 0.000 0.430 139 S N 1.336 117.313 115.700 0.462 0.000 2.556 139 S HA 0.742 5.236 4.470 0.040 0.000 0.271 139 S C -1.262 173.425 174.600 0.146 0.000 1.135 139 S CA -0.501 57.829 58.200 0.217 0.000 0.858 139 S CB 1.473 64.720 63.200 0.079 0.000 1.114 139 S HN 0.436 nan 8.310 nan 0.000 0.468 140 I N 2.390 122.978 120.570 0.030 0.000 2.545 140 I HA 0.611 4.805 4.170 0.040 0.000 0.292 140 I C -0.230 175.829 176.117 -0.098 0.000 1.040 140 I CA -0.495 60.780 61.300 -0.041 0.000 1.068 140 I CB 2.127 40.051 38.000 -0.127 0.000 1.251 140 I HN 0.531 nan 8.210 nan 0.000 0.424 141 S N 2.920 118.521 115.700 -0.165 0.000 2.579 141 S HA 0.968 5.462 4.470 0.040 0.000 0.272 141 S C -0.799 173.360 174.600 -0.735 0.000 1.141 141 S CA -0.317 57.720 58.200 -0.271 0.000 0.843 141 S CB 2.213 65.384 63.200 -0.048 0.000 1.122 141 S HN 1.022 nan 8.310 nan 0.000 0.468 142 G N 1.565 109.931 108.800 -0.724 0.000 2.368 142 G HA2 0.458 4.442 3.960 0.040 0.000 0.293 142 G HA3 0.458 4.442 3.960 0.040 0.000 0.293 142 G C -2.567 172.100 174.900 -0.389 0.000 1.467 142 G CA -0.516 44.044 45.100 -0.899 0.000 0.804 142 G HN 0.782 nan 8.290 nan 0.000 0.535 143 D N -0.626 119.634 120.400 -0.233 0.000 2.646 143 D HA 0.701 5.365 4.640 0.040 0.000 0.245 143 D C 0.539 176.788 176.300 -0.086 0.000 1.099 143 D CA 0.242 54.162 54.000 -0.133 0.000 0.849 143 D CB 1.926 42.707 40.800 -0.032 0.000 1.448 143 D HN 1.100 nan 8.370 nan 0.000 0.489 144 S N 1.151 116.825 115.700 -0.044 0.000 4.118 144 S HA -0.360 4.133 4.470 0.040 0.000 0.624 144 S C 1.715 176.387 174.600 0.121 0.000 1.929 144 S CA 2.116 60.398 58.200 0.138 0.000 4.219 144 S CB -1.662 61.646 63.200 0.180 0.000 0.206 144 S HN 1.280 nan 8.310 nan 0.000 0.525 145 A N 1.018 123.877 122.820 0.065 0.000 1.917 145 A HA 0.079 4.423 4.320 0.040 0.000 0.219 145 A C 2.597 179.894 177.584 -0.479 0.000 1.182 145 A CA 2.831 54.697 52.037 -0.285 0.000 0.633 145 A CB -1.720 16.879 19.000 -0.668 0.000 0.819 145 A HN 1.780 nan 8.150 nan 0.000 0.448 146 G N -0.829 107.747 108.800 -0.373 0.000 2.442 146 G HA2 0.004 3.988 3.960 0.040 0.000 0.219 146 G HA3 0.004 3.988 3.960 0.040 0.000 0.219 146 G C 1.472 176.195 174.900 -0.295 0.000 1.141 146 G CA 1.270 46.147 45.100 -0.373 0.000 0.763 146 G HN 0.760 nan 8.290 nan 0.000 0.554 147 G N 0.547 109.223 108.800 -0.206 0.000 2.422 147 G HA2 0.129 4.113 3.960 0.040 0.000 0.218 147 G HA3 0.129 4.113 3.960 0.040 0.000 0.218 147 G C 1.687 176.527 174.900 -0.100 0.000 1.140 147 G CA 1.250 46.253 45.100 -0.162 0.000 0.775 147 G HN 0.556 nan 8.290 nan 0.000 0.545 148 G N 0.729 109.498 108.800 -0.053 0.000 2.402 148 G HA2 -0.130 3.854 3.960 0.040 0.000 0.216 148 G HA3 -0.130 3.854 3.960 0.040 0.000 0.216 148 G C 1.697 176.586 174.900 -0.018 0.000 1.162 148 G CA 0.508 45.604 45.100 -0.007 0.000 0.777 148 G HN 0.364 nan 8.290 nan 0.000 0.539 149 L N 0.553 121.742 121.223 -0.056 0.000 2.079 149 L HA -0.134 4.230 4.340 0.040 0.000 0.210 149 L C 3.002 179.779 176.870 -0.156 0.000 1.081 149 L CA 1.005 55.788 54.840 -0.094 0.000 0.752 149 L CB -0.324 41.589 42.059 -0.245 0.000 0.896 149 L HN 0.130 nan 8.230 nan 0.000 0.433 150 V N 0.014 119.814 119.914 -0.190 0.000 2.222 150 V HA -0.399 3.745 4.120 0.040 0.000 0.252 150 V C 2.503 178.510 176.094 -0.145 0.000 1.060 150 V CA 1.938 64.125 62.300 -0.189 0.000 1.027 150 V CB -0.637 31.070 31.823 -0.194 0.000 0.644 150 V HN 0.350 nan 8.190 nan 0.000 0.448 151 L N -0.197 120.966 121.223 -0.100 0.000 2.042 151 L HA -0.168 4.195 4.340 0.040 0.000 0.210 151 L C 2.681 179.521 176.870 -0.050 0.000 1.076 151 L CA 2.541 57.343 54.840 -0.063 0.000 0.749 151 L CB -1.994 40.048 42.059 -0.029 0.000 0.893 151 L HN 0.421 nan 8.230 nan 0.000 0.432 152 A N -0.614 122.186 122.820 -0.034 0.000 1.877 152 A HA -0.165 4.179 4.320 0.040 0.000 0.216 152 A C 2.457 179.937 177.584 -0.173 0.000 1.186 152 A CA 1.913 53.934 52.037 -0.026 0.000 0.620 152 A CB -0.895 18.129 19.000 0.039 0.000 0.822 152 A HN 0.213 nan 8.150 nan 0.000 0.443 153 V N 0.299 120.104 119.914 -0.181 0.000 2.324 153 V HA -0.312 3.832 4.120 0.040 0.000 0.250 153 V C 2.594 178.547 176.094 -0.235 0.000 1.060 153 V CA 2.131 64.299 62.300 -0.220 0.000 1.042 153 V CB -0.861 30.837 31.823 -0.209 0.000 0.650 153 V HN 0.566 nan 8.190 nan 0.000 0.450 154 L N -0.737 120.361 121.223 -0.209 0.000 1.994 154 L HA -0.168 4.196 4.340 0.040 0.000 0.208 154 L C 2.513 179.308 176.870 -0.125 0.000 1.071 154 L CA 1.408 56.136 54.840 -0.187 0.000 0.745 154 L CB -0.794 41.180 42.059 -0.142 0.000 0.892 154 L HN 0.182 nan 8.230 nan 0.000 0.431 155 V N -0.718 119.144 119.914 -0.086 0.000 2.231 155 V HA -0.356 3.787 4.120 0.040 0.000 0.248 155 V C 2.749 178.799 176.094 -0.074 0.000 1.054 155 V CA 2.210 64.506 62.300 -0.007 0.000 1.015 155 V CB -0.557 31.337 31.823 0.118 0.000 0.638 155 V HN 0.484 nan 8.190 nan 0.000 0.444 156 S N -0.494 114.985 115.700 -0.369 0.000 2.359 156 S HA -0.249 4.245 4.470 0.040 0.000 0.224 156 S C 2.148 176.637 174.600 -0.186 0.000 1.035 156 S CA 1.892 59.762 58.200 -0.549 0.000 1.018 156 S CB -0.478 62.164 63.200 -0.929 0.000 0.876 156 S HN 0.643 nan 8.310 nan 0.000 0.448 157 A N 2.009 124.743 122.820 -0.144 0.000 1.892 157 A HA -0.180 4.164 4.320 0.040 0.000 0.218 157 A C 2.256 179.846 177.584 0.010 0.000 1.188 157 A CA 1.904 53.922 52.037 -0.032 0.000 0.631 157 A CB -0.935 18.037 19.000 -0.046 0.000 0.822 157 A HN 0.626 nan 8.150 nan 0.000 0.447 158 R N -0.448 120.048 120.500 -0.006 0.000 2.094 158 R HA -0.199 4.164 4.340 0.040 0.000 0.239 158 R C 1.537 177.864 176.300 0.044 0.000 1.137 158 R CA 2.048 58.163 56.100 0.026 0.000 0.943 158 R CB -0.516 29.797 30.300 0.022 0.000 0.850 158 R HN 0.503 nan 8.270 nan 0.000 0.433 159 D N 0.515 120.949 120.400 0.056 0.000 2.182 159 D HA -0.168 4.496 4.640 0.040 0.000 0.201 159 D C 1.249 177.590 176.300 0.068 0.000 0.986 159 D CA 1.261 55.312 54.000 0.085 0.000 0.847 159 D CB -0.128 40.770 40.800 0.163 0.000 0.942 159 D HN 0.468 nan 8.370 nan 0.000 0.467 160 Q N -0.728 119.104 119.800 0.053 0.000 2.247 160 Q HA 0.320 4.684 4.340 0.040 0.000 0.205 160 Q C 1.028 177.057 176.000 0.048 0.000 0.896 160 Q CA 0.318 56.150 55.803 0.048 0.000 0.950 160 Q CB 0.796 29.558 28.738 0.040 0.000 1.054 160 Q HN 0.275 nan 8.270 nan 0.000 0.482 161 G N 0.443 109.273 108.800 0.050 0.000 2.176 161 G HA2 -0.255 3.729 3.960 0.040 0.000 0.253 161 G HA3 -0.255 3.729 3.960 0.040 0.000 0.253 161 G C -0.090 174.847 174.900 0.062 0.000 0.979 161 G CA -0.350 44.779 45.100 0.049 0.000 0.641 161 G HN 0.204 nan 8.290 nan 0.000 0.530 162 L N 2.719 123.993 121.223 0.085 0.000 2.456 162 L HA 0.414 4.778 4.340 0.040 0.000 0.272 162 L C -1.021 175.937 176.870 0.146 0.000 1.189 162 L CA -1.564 53.354 54.840 0.131 0.000 0.846 162 L CB -0.013 42.174 42.059 0.213 0.000 1.111 162 L HN 0.051 nan 8.230 nan 0.000 0.475 163 P HA 0.131 nan 4.420 nan 0.000 0.275 163 P C -0.615 176.823 177.300 0.230 0.000 1.228 163 P CA -0.491 62.698 63.100 0.147 0.000 0.786 163 P CB 0.618 32.384 31.700 0.110 0.000 0.927 164 M N 3.196 122.881 119.600 0.142 0.000 2.242 164 M HA 0.273 4.777 4.480 0.040 0.000 0.344 164 M C -1.776 174.626 176.300 0.170 0.000 1.140 164 M CA -1.854 53.506 55.300 0.100 0.000 1.160 164 M CB -0.087 32.538 32.600 0.042 0.000 1.491 164 M HN 0.284 nan 8.290 nan 0.000 0.459 165 P HA 0.267 nan 4.420 nan 0.000 0.293 165 P C -0.117 177.277 177.300 0.156 0.000 1.304 165 P CA -0.256 62.985 63.100 0.234 0.000 0.767 165 P CB 0.379 32.215 31.700 0.226 0.000 1.247 166 A N -0.337 122.605 122.820 0.203 0.000 2.067 166 A HA 0.145 4.489 4.320 0.040 0.000 0.217 166 A C 0.995 178.580 177.584 0.002 0.000 1.156 166 A CA 1.455 53.564 52.037 0.120 0.000 0.683 166 A CB -0.819 18.316 19.000 0.224 0.000 0.808 166 A HN 0.744 nan 8.150 nan 0.000 0.455 167 S N -3.299 112.401 115.700 -0.000 0.000 2.611 167 S HA 0.732 5.226 4.470 0.040 0.000 0.268 167 S C -0.895 173.725 174.600 0.033 0.000 1.156 167 S CA -0.109 58.100 58.200 0.015 0.000 0.817 167 S CB 1.071 64.232 63.200 -0.066 0.000 1.122 167 S HN 1.633 nan 8.310 nan 0.000 0.466 168 A N 0.528 123.390 122.820 0.069 0.000 2.488 168 A HA 0.759 5.102 4.320 0.040 0.000 0.295 168 A C -1.649 175.887 177.584 -0.081 0.000 1.045 168 A CA -0.600 51.420 52.037 -0.027 0.000 0.703 168 A CB 0.870 19.832 19.000 -0.064 0.000 1.271 168 A HN 0.858 nan 8.150 nan 0.000 0.400 169 I N 3.688 124.176 120.570 -0.137 0.000 2.464 169 I HA 0.363 4.556 4.170 0.040 0.000 0.277 169 I C -2.420 173.560 176.117 -0.228 0.000 1.040 169 I CA -1.704 59.457 61.300 -0.232 0.000 1.153 169 I CB 1.888 39.732 38.000 -0.259 0.000 1.274 169 I HN 0.307 nan 8.210 nan 0.000 0.469 170 P HA 0.350 nan 4.420 nan 0.000 0.287 170 P C -0.420 176.776 177.300 -0.174 0.000 1.281 170 P CA -0.122 62.873 63.100 -0.173 0.000 0.781 170 P CB 1.055 32.689 31.700 -0.110 0.000 0.903 171 I N 1.972 122.415 120.570 -0.212 0.000 2.339 171 I HA 0.105 4.299 4.170 0.040 0.000 0.290 171 I C 0.530 176.557 176.117 -0.150 0.000 0.994 171 I CA -0.436 60.706 61.300 -0.264 0.000 1.191 171 I CB 0.718 38.401 38.000 -0.530 0.000 1.343 171 I HN 0.308 nan 8.210 nan 0.000 0.458 172 S N 5.111 120.802 115.700 -0.014 0.000 3.477 172 S HA -0.106 4.387 4.470 0.040 0.000 0.371 172 S C -2.187 172.486 174.600 0.122 0.000 0.965 172 S CA -0.270 57.985 58.200 0.092 0.000 1.239 172 S CB -1.582 61.630 63.200 0.020 0.000 0.918 172 S HN 0.495 nan 8.310 nan 0.000 0.498 173 P HA 0.122 nan 4.420 nan 0.000 0.271 173 P C -0.260 177.195 177.300 0.260 0.000 1.216 173 P CA -0.137 63.033 63.100 0.116 0.000 0.776 173 P CB 0.445 32.175 31.700 0.051 0.000 0.881 174 W N 4.502 125.834 121.300 0.054 0.000 2.316 174 W HA 0.519 5.200 4.660 0.035 0.000 0.339 174 W C -0.401 176.183 176.519 0.107 0.000 1.002 174 W CA -1.102 56.302 57.345 0.098 0.000 1.465 174 W CB -0.177 29.344 29.460 0.102 0.000 1.300 174 W HN 0.474 nan 8.180 nan 0.000 0.378 175 A N 3.970 126.900 122.820 0.182 0.000 2.564 175 A HA 0.243 4.587 4.320 0.040 0.000 0.279 175 A C -0.530 177.051 177.584 -0.006 0.000 1.232 175 A CA -0.013 52.041 52.037 0.028 0.000 0.950 175 A CB -0.009 19.009 19.000 0.030 0.000 1.138 175 A HN 0.322 nan 8.150 nan 0.000 0.526 176 D N -0.387 120.025 120.400 0.019 0.000 2.318 176 D HA 0.178 4.842 4.640 0.040 0.000 0.233 176 D C 0.551 176.940 176.300 0.149 0.000 1.348 176 D CA -0.333 53.753 54.000 0.143 0.000 0.983 176 D CB 0.582 41.501 40.800 0.199 0.000 1.416 176 D HN -0.045 nan 8.370 nan 0.000 0.558 177 M N 1.537 121.120 119.600 -0.028 0.000 2.700 177 M HA -0.037 4.466 4.480 0.040 0.000 0.249 177 M C 1.835 178.212 176.300 0.128 0.000 1.082 177 M CA 0.832 56.093 55.300 -0.065 0.000 1.077 177 M CB -1.189 31.297 32.600 -0.190 0.000 1.477 177 M HN 0.529 nan 8.290 nan 0.000 0.529 178 T N -3.346 111.303 114.554 0.158 0.000 3.014 178 T HA -0.058 4.316 4.350 0.040 0.000 0.263 178 T C 1.104 175.816 174.700 0.021 0.000 1.078 178 T CA 0.481 62.630 62.100 0.083 0.000 1.135 178 T CB -0.719 68.206 68.868 0.094 0.000 0.895 178 T HN 0.461 nan 8.240 nan 0.000 0.480 179 C N 2.611 121.938 119.300 0.044 0.000 3.896 179 C HA -0.113 4.371 4.460 0.040 0.000 0.300 179 C C 1.599 176.173 174.990 -0.693 0.000 1.322 179 C CA 0.655 59.392 59.018 -0.468 0.000 2.130 179 C CB -3.318 24.101 27.740 -0.536 0.000 1.363 179 C HN 0.905 nan 8.230 nan 0.000 0.642 180 T N -4.090 110.341 114.554 -0.205 0.000 2.975 180 T HA 0.114 4.488 4.350 0.040 0.000 0.257 180 T C 0.264 175.033 174.700 0.115 0.000 1.003 180 T CA 0.175 62.237 62.100 -0.063 0.000 0.932 180 T CB -0.035 68.850 68.868 0.029 0.000 1.087 180 T HN 0.707 nan 8.240 nan 0.000 0.512 181 N N 2.438 121.326 118.700 0.312 0.000 2.345 181 N HA -0.007 4.757 4.740 0.040 0.000 0.243 181 N C 0.448 176.178 175.510 0.367 0.000 1.246 181 N CA -0.034 53.240 53.050 0.374 0.000 0.863 181 N CB 0.496 39.244 38.487 0.436 0.000 1.096 181 N HN 0.140 nan 8.380 nan 0.000 0.446 182 D N 0.345 120.865 120.400 0.200 0.000 2.158 182 D HA -0.179 4.485 4.640 0.040 0.000 0.197 182 D C 1.836 178.217 176.300 0.136 0.000 0.995 182 D CA 1.460 55.544 54.000 0.141 0.000 0.846 182 D CB -0.312 40.538 40.800 0.083 0.000 0.941 182 D HN 0.592 nan 8.370 nan 0.000 0.456 183 S N -0.233 115.519 115.700 0.087 0.000 2.507 183 S HA -0.116 4.378 4.470 0.040 0.000 0.235 183 S C 1.844 176.374 174.600 -0.116 0.000 0.988 183 S CA 0.282 58.453 58.200 -0.049 0.000 0.944 183 S CB -0.697 62.427 63.200 -0.126 0.000 0.762 183 S HN 0.139 nan 8.310 nan 0.000 0.526 184 F N 1.807 121.766 119.950 0.014 0.000 2.325 184 F HA 0.219 4.771 4.527 0.042 0.000 0.299 184 F C 2.482 178.283 175.800 0.000 0.000 1.090 184 F CA 0.770 58.771 58.000 0.001 0.000 1.392 184 F CB -0.125 38.879 39.000 0.007 0.000 1.053 184 F HN 0.190 nan 8.300 nan 0.000 0.521 185 K N -0.959 119.547 120.400 0.176 0.000 2.121 185 K HA -0.026 4.318 4.320 0.040 0.000 0.203 185 K C 2.229 178.859 176.600 0.050 0.000 1.041 185 K CA 1.265 57.610 56.287 0.097 0.000 0.969 185 K CB -0.587 31.965 32.500 0.086 0.000 0.799 185 K HN 0.040 nan 8.250 nan 0.000 0.456 186 T N 0.823 115.401 114.554 0.039 0.000 2.788 186 T HA -0.087 4.287 4.350 0.040 0.000 0.268 186 T C 1.481 176.178 174.700 -0.006 0.000 1.044 186 T CA 1.119 63.227 62.100 0.014 0.000 1.139 186 T CB 0.119 68.995 68.868 0.013 0.000 0.867 186 T HN -0.005 nan 8.240 nan 0.000 0.454 187 R N 0.284 120.768 120.500 -0.025 0.000 2.432 187 R HA 0.496 4.860 4.340 0.040 0.000 0.260 187 R C 2.218 178.493 176.300 -0.041 0.000 0.935 187 R CA 0.572 56.647 56.100 -0.043 0.000 1.080 187 R CB -0.637 29.622 30.300 -0.070 0.000 1.155 187 R HN 0.449 nan 8.270 nan 0.000 0.531 188 A N 1.677 124.484 122.820 -0.020 0.000 1.873 188 A HA -0.235 4.109 4.320 0.040 0.000 0.218 188 A C 2.098 179.675 177.584 -0.012 0.000 1.193 188 A CA 1.742 53.774 52.037 -0.008 0.000 0.629 188 A CB -0.328 18.684 19.000 0.020 0.000 0.826 188 A HN 0.376 nan 8.150 nan 0.000 0.447 189 E N -0.474 119.720 120.200 -0.009 0.000 2.106 189 E HA -0.083 4.291 4.350 0.040 0.000 0.192 189 E C 1.991 178.580 176.600 -0.017 0.000 0.984 189 E CA 0.863 57.257 56.400 -0.011 0.000 0.806 189 E CB -0.206 29.489 29.700 -0.008 0.000 0.750 189 E HN 0.551 nan 8.360 nan 0.000 0.458 190 A N 0.683 123.490 122.820 -0.022 0.000 2.168 190 A HA -0.085 4.258 4.320 0.040 0.000 0.215 190 A C 0.897 178.466 177.584 -0.025 0.000 1.152 190 A CA 0.571 52.593 52.037 -0.026 0.000 0.716 190 A CB 0.076 19.059 19.000 -0.029 0.000 0.794 190 A HN 0.153 nan 8.150 nan 0.000 0.465 191 D N 0.358 120.743 120.400 -0.026 0.000 2.456 191 D HA 0.257 4.921 4.640 0.040 0.000 0.219 191 D C -1.986 174.304 176.300 -0.017 0.000 1.126 191 D CA -1.868 52.118 54.000 -0.023 0.000 0.890 191 D CB 1.185 41.955 40.800 -0.049 0.000 1.025 191 D HN 0.144 nan 8.370 nan 0.000 0.511 192 P HA 0.114 nan 4.420 nan 0.000 0.255 192 P C 0.108 177.411 177.300 0.005 0.000 1.301 192 P CA -0.043 63.051 63.100 -0.010 0.000 0.817 192 P CB 0.237 31.924 31.700 -0.022 0.000 1.259 198 G N 0.802 109.602 108.800 -0.000 0.000 2.514 198 G HA2 -0.181 3.802 3.960 0.040 0.000 0.217 198 G HA3 -0.181 3.802 3.960 0.040 0.000 0.217 198 G C 1.819 176.710 174.900 -0.014 0.000 1.198 198 G CA 1.460 46.557 45.100 -0.004 0.000 0.780 198 G HN 0.695 nan 8.290 nan 0.000 0.565 199 I N 0.546 121.081 120.570 -0.059 0.000 2.454 199 I HA -0.139 4.055 4.170 0.040 0.000 0.254 199 I C 2.174 178.293 176.117 0.004 0.000 1.156 199 I CA 0.965 62.181 61.300 -0.139 0.000 1.433 199 I CB -0.094 37.741 38.000 -0.276 0.000 1.082 199 I HN 0.115 nan 8.210 nan 0.000 0.432 200 N N 0.810 119.534 118.700 0.040 0.000 2.396 200 N HA -0.188 4.576 4.740 0.040 0.000 0.180 200 N C 1.729 177.314 175.510 0.124 0.000 1.028 200 N CA 0.749 53.855 53.050 0.094 0.000 0.893 200 N CB 0.031 38.536 38.487 0.030 0.000 0.967 200 N HN 0.299 nan 8.380 nan 0.000 0.440 201 K N 1.351 121.811 120.400 0.099 0.000 2.062 201 K HA 0.080 4.424 4.320 0.040 0.000 0.205 201 K C 2.033 178.731 176.600 0.163 0.000 1.051 201 K CA 0.948 57.297 56.287 0.104 0.000 0.941 201 K CB -0.079 32.465 32.500 0.073 0.000 0.719 201 K HN 0.018 nan 8.250 nan 0.000 0.440 202 M N -0.019 119.705 119.600 0.207 0.000 2.065 202 M HA -0.148 4.355 4.480 0.040 0.000 0.259 202 M C 2.257 178.814 176.300 0.428 0.000 1.069 202 M CA 1.869 57.357 55.300 0.313 0.000 1.110 202 M CB -0.495 32.302 32.600 0.329 0.000 1.328 202 M HN 0.287 nan 8.290 nan 0.000 0.405 203 A N 0.627 123.778 122.820 0.552 0.000 1.873 203 A HA -0.195 4.149 4.320 0.040 0.000 0.218 203 A C 2.402 180.113 177.584 0.212 0.000 1.193 203 A CA 2.425 54.697 52.037 0.393 0.000 0.629 203 A CB -1.270 17.970 19.000 0.399 0.000 0.826 203 A HN 0.531 nan 8.150 nan 0.000 0.447 204 A N -0.467 122.454 122.820 0.169 0.000 1.884 204 A HA -0.265 4.079 4.320 0.040 0.000 0.219 204 A C 2.260 179.910 177.584 0.109 0.000 1.197 204 A CA 2.034 54.132 52.037 0.101 0.000 0.637 204 A CB -0.584 18.465 19.000 0.081 0.000 0.827 204 A HN 0.567 nan 8.150 nan 0.000 0.450 205 R N -2.625 117.967 120.500 0.153 0.000 2.120 205 R HA -0.140 4.224 4.340 0.040 0.000 0.234 205 R C 2.166 178.590 176.300 0.206 0.000 1.123 205 R CA 1.648 57.843 56.100 0.159 0.000 0.975 205 R CB -0.405 29.998 30.300 0.172 0.000 0.866 205 R HN 0.719 nan 8.270 nan 0.000 0.446 206 Y N 1.081 121.430 120.300 0.082 0.000 2.184 206 Y HA -0.074 4.500 4.550 0.040 0.000 0.290 206 Y C 1.784 177.680 175.900 -0.007 0.000 1.129 206 Y CA 1.238 59.358 58.100 0.033 0.000 1.144 206 Y CB -0.281 38.145 38.460 -0.056 0.000 0.995 206 Y HN -0.088 nan 8.280 nan 0.000 0.513 207 L N 0.188 121.352 121.223 -0.098 0.000 2.056 207 L HA -0.223 4.141 4.340 0.040 0.000 0.207 207 L C 1.112 177.921 176.870 -0.102 0.000 1.078 207 L CA 1.497 56.200 54.840 -0.229 0.000 0.749 207 L CB -0.883 41.063 42.059 -0.188 0.000 0.901 207 L HN 0.296 nan 8.230 nan 0.000 0.433 208 N N 0.195 118.874 118.700 -0.034 0.000 2.714 208 N HA -0.225 4.539 4.740 0.040 0.000 0.252 208 N C 0.632 176.130 175.510 -0.021 0.000 1.014 208 N CA 1.005 54.048 53.050 -0.013 0.000 0.735 208 N CB -0.994 37.489 38.487 -0.007 0.000 0.924 208 N HN 0.633 nan 8.380 nan 0.000 0.540 209 G N -2.607 106.175 108.800 -0.030 0.000 2.232 209 G HA2 -0.036 3.948 3.960 0.040 0.000 0.226 209 G HA3 -0.036 3.948 3.960 0.040 0.000 0.226 209 G C 0.409 175.286 174.900 -0.039 0.000 0.996 209 G CA 0.579 45.661 45.100 -0.029 0.000 0.626 209 G HN 1.345 nan 8.290 nan 0.000 0.509 210 A N 0.349 123.138 122.820 -0.051 0.000 2.406 210 A HA 0.490 4.834 4.320 0.040 0.000 0.243 210 A C 0.479 178.000 177.584 -0.106 0.000 1.082 210 A CA 0.663 52.673 52.037 -0.045 0.000 0.786 210 A CB 0.196 19.188 19.000 -0.012 0.000 1.029 210 A HN 0.539 nan 8.150 nan 0.000 0.495 211 D N 1.528 121.884 120.400 -0.074 0.000 2.402 211 D HA 0.213 4.877 4.640 0.040 0.000 0.268 211 D C 1.320 177.511 176.300 -0.181 0.000 1.294 211 D CA 0.884 54.818 54.000 -0.109 0.000 0.945 211 D CB 0.601 41.355 40.800 -0.077 0.000 1.112 211 D HN 0.540 nan 8.370 nan 0.000 0.517 212 A N 4.904 127.610 122.820 -0.190 0.000 2.139 212 A HA -0.194 4.149 4.320 0.040 0.000 0.221 212 A C 1.641 179.093 177.584 -0.219 0.000 1.159 212 A CA 1.219 53.134 52.037 -0.204 0.000 0.662 212 A CB -0.132 18.787 19.000 -0.136 0.000 0.796 212 A HN 0.631 nan 8.150 nan 0.000 0.463 213 K N -0.439 119.779 120.400 -0.304 0.000 2.437 213 K HA 0.068 4.411 4.320 0.040 0.000 0.205 213 K C 0.116 176.584 176.600 -0.220 0.000 1.026 213 K CA -0.392 55.606 56.287 -0.482 0.000 1.153 213 K CB 0.110 32.090 32.500 -0.866 0.000 0.863 213 K HN 0.531 nan 8.250 nan 0.000 0.502 214 H N 2.452 121.381 119.070 -0.233 0.000 3.034 214 H HA -0.000 4.579 4.556 0.039 0.000 0.324 214 H C -1.899 173.382 175.328 -0.079 0.000 1.015 214 H CA -1.272 54.673 56.048 -0.171 0.000 1.429 214 H CB 1.217 30.860 29.762 -0.199 0.000 1.429 214 H HN -0.065 nan 8.280 nan 0.000 0.585 215 P HA -0.117 nan 4.420 nan 0.000 0.220 215 P C 0.723 178.289 177.300 0.443 0.000 1.148 215 P CA 1.473 64.680 63.100 0.180 0.000 0.803 215 P CB -0.075 31.622 31.700 -0.005 0.000 0.782 216 Y N -1.688 118.942 120.300 0.549 0.000 2.523 216 Y HA 0.224 4.797 4.550 0.038 0.000 0.279 216 Y C 2.300 178.328 175.900 0.213 0.000 1.139 216 Y CA -0.109 58.187 58.100 0.328 0.000 1.296 216 Y CB -0.149 38.493 38.460 0.302 0.000 1.045 216 Y HN -0.039 nan 8.280 nan 0.000 0.538 217 A N -0.429 122.434 122.820 0.071 0.000 1.901 217 A HA 0.085 4.429 4.320 0.040 0.000 0.210 217 A C 1.060 178.575 177.584 -0.115 0.000 1.208 217 A CA 0.410 52.259 52.037 -0.313 0.000 0.644 217 A CB -0.123 18.311 19.000 -0.944 0.000 0.863 217 A HN 0.097 nan 8.150 nan 0.000 0.454 218 S N 0.853 116.568 115.700 0.025 0.000 2.406 218 S HA 0.407 4.901 4.470 0.040 0.000 0.224 218 S C -2.453 172.248 174.600 0.169 0.000 1.426 218 S CA -0.884 57.384 58.200 0.115 0.000 1.179 218 S CB 1.315 64.708 63.200 0.322 0.000 1.042 218 S HN 0.150 nan 8.310 nan 0.000 0.479 219 P HA -0.002 nan 4.420 nan 0.000 0.228 219 P C 0.864 178.160 177.300 -0.006 0.000 1.151 219 P CA 0.632 63.781 63.100 0.082 0.000 0.770 219 P CB 0.074 31.806 31.700 0.054 0.000 0.786 220 N N -1.284 117.341 118.700 -0.125 0.000 2.573 220 N HA -0.037 4.726 4.740 0.040 0.000 0.187 220 N C 0.456 175.645 175.510 -0.535 0.000 1.107 220 N CA 0.801 53.650 53.050 -0.335 0.000 0.918 220 N CB -0.545 37.674 38.487 -0.446 0.000 0.966 220 N HN 0.273 nan 8.380 nan 0.000 0.448 221 F N -0.732 119.228 119.950 0.016 0.000 2.654 221 F HA 0.461 5.017 4.527 0.048 0.000 0.303 221 F C 0.918 176.716 175.800 -0.003 0.000 1.099 221 F CA -0.613 57.386 58.000 -0.000 0.000 1.270 221 F CB 0.196 39.184 39.000 -0.020 0.000 1.024 221 F HN -0.150 nan 8.300 nan 0.000 0.548 222 A N 0.527 123.421 122.820 0.124 0.000 2.269 222 A HA 0.316 4.660 4.320 0.040 0.000 0.319 222 A C -0.123 177.503 177.584 0.069 0.000 1.110 222 A CA -0.665 51.435 52.037 0.106 0.000 0.847 222 A CB 0.350 19.432 19.000 0.136 0.000 1.161 222 A HN 0.335 nan 8.150 nan 0.000 0.497 223 N N 1.376 120.117 118.700 0.067 0.000 2.401 223 N HA 0.219 4.983 4.740 0.040 0.000 0.255 223 N C 0.134 175.674 175.510 0.050 0.000 1.110 223 N CA -0.371 52.709 53.050 0.051 0.000 0.949 223 N CB 0.266 38.780 38.487 0.045 0.000 1.110 223 N HN 0.589 nan 8.380 nan 0.000 0.490 224 L N 2.325 123.568 121.223 0.034 0.000 2.558 224 L HA 0.094 4.458 4.340 0.040 0.000 0.225 224 L C 0.882 177.766 176.870 0.024 0.000 1.128 224 L CA 0.133 54.989 54.840 0.026 0.000 0.868 224 L CB -0.327 41.740 42.059 0.014 0.000 1.006 224 L HN 0.509 nan 8.230 nan 0.000 0.454 225 K N 0.951 121.366 120.400 0.026 0.000 2.511 225 K HA 0.030 4.374 4.320 0.040 0.000 0.277 225 K C 1.199 177.814 176.600 0.024 0.000 1.025 225 K CA 1.161 57.463 56.287 0.024 0.000 1.112 225 K CB 0.051 32.566 32.500 0.025 0.000 0.859 225 K HN 0.299 nan 8.250 nan 0.000 0.485 226 G N 2.389 111.203 108.800 0.022 0.000 2.176 226 G HA2 -0.260 3.724 3.960 0.040 0.000 0.253 226 G HA3 -0.260 3.724 3.960 0.040 0.000 0.253 226 G C 0.156 175.067 174.900 0.019 0.000 0.979 226 G CA -0.086 45.027 45.100 0.023 0.000 0.641 226 G HN 0.440 nan 8.290 nan 0.000 0.530 227 L N 2.027 123.258 121.223 0.013 0.000 2.464 227 L HA 0.343 4.707 4.340 0.040 0.000 0.264 227 L C -0.872 176.006 176.870 0.013 0.000 1.199 227 L CA -1.380 53.462 54.840 0.003 0.000 0.818 227 L CB 0.132 42.188 42.059 -0.005 0.000 1.102 227 L HN 0.089 nan 8.230 nan 0.000 0.473 228 P HA 0.287 nan 4.420 nan 0.000 0.279 228 P C -2.718 174.612 177.300 0.050 0.000 1.276 228 P CA -1.823 61.294 63.100 0.029 0.000 0.801 228 P CB -0.178 31.538 31.700 0.026 0.000 1.127 229 P HA 0.142 nan 4.420 nan 0.000 0.268 229 P C -0.710 176.730 177.300 0.234 0.000 1.205 229 P CA 0.314 63.503 63.100 0.149 0.000 0.771 229 P CB 0.232 32.019 31.700 0.145 0.000 0.858 230 L N 3.248 124.572 121.223 0.168 0.000 2.346 230 L HA 0.447 4.811 4.340 0.040 0.000 0.276 230 L C 0.012 176.723 176.870 -0.266 0.000 1.006 230 L CA -0.449 54.383 54.840 -0.014 0.000 0.817 230 L CB 1.402 43.438 42.059 -0.039 0.000 1.272 230 L HN 0.315 nan 8.230 nan 0.000 0.421 231 L N 4.846 125.657 121.223 -0.686 0.000 2.305 231 L HA 0.586 4.949 4.340 0.040 0.000 0.284 231 L C -0.948 175.684 176.870 -0.395 0.000 1.013 231 L CA -0.415 53.932 54.840 -0.822 0.000 0.819 231 L CB 1.204 42.387 42.059 -1.460 0.000 1.227 231 L HN 0.547 nan 8.230 nan 0.000 0.417 232 I N 3.874 124.348 120.570 -0.162 0.000 2.354 232 I HA 0.316 4.510 4.170 0.040 0.000 0.292 232 I C -0.703 175.521 176.117 0.178 0.000 0.989 232 I CA -0.681 60.600 61.300 -0.032 0.000 1.188 232 I CB 1.437 39.443 38.000 0.010 0.000 1.342 232 I HN 0.487 nan 8.210 nan 0.000 0.457 233 H N 4.569 123.660 119.070 0.035 0.000 2.469 233 H HA 0.785 5.357 4.556 0.027 0.000 0.342 233 H C -0.916 174.566 175.328 0.257 0.000 1.115 233 H CA -0.801 55.360 56.048 0.188 0.000 1.204 233 H CB 2.208 32.008 29.762 0.062 0.000 1.492 233 H HN 0.321 nan 8.280 nan 0.000 0.499 234 V N 2.147 122.383 119.914 0.536 0.000 3.098 234 V HA 0.619 4.762 4.120 0.040 0.000 0.294 234 V C -0.345 175.990 176.094 0.402 0.000 1.351 234 V CA -0.383 62.195 62.300 0.463 0.000 0.999 234 V CB 2.291 34.267 31.823 0.254 0.000 1.104 234 V HN 0.925 nan 8.190 nan 0.000 0.438 235 G N 2.885 111.873 108.800 0.314 0.000 2.448 235 G HA2 0.434 4.418 3.960 0.040 0.000 0.285 235 G HA3 0.434 4.418 3.960 0.040 0.000 0.285 235 G C 0.358 175.255 174.900 -0.005 0.000 1.176 235 G CA -0.156 44.903 45.100 -0.068 0.000 0.852 235 G HN 1.031 nan 8.290 nan 0.000 0.530 236 R N -0.005 120.457 120.500 -0.063 0.000 2.152 236 R HA -0.067 4.297 4.340 0.040 0.000 0.232 236 R C 0.136 176.415 176.300 -0.035 0.000 1.117 236 R CA 1.270 57.347 56.100 -0.038 0.000 0.981 236 R CB 0.181 30.448 30.300 -0.055 0.000 0.870 236 R HN 0.423 nan 8.270 nan 0.000 0.451 237 D N 1.205 121.582 120.400 -0.039 0.000 3.071 237 D HA 0.057 4.720 4.640 0.040 0.000 0.259 237 D C -0.798 175.496 176.300 -0.010 0.000 1.331 237 D CA 0.131 54.113 54.000 -0.031 0.000 0.861 237 D CB 0.250 41.026 40.800 -0.040 0.000 1.059 237 D HN 0.486 nan 8.370 nan 0.000 0.486 238 E N -1.926 118.265 120.200 -0.015 0.000 2.356 238 E HA 0.272 4.646 4.350 0.040 0.000 0.275 238 E C 0.931 177.451 176.600 -0.134 0.000 0.904 238 E CA -0.944 55.436 56.400 -0.033 0.000 0.757 238 E CB 1.838 31.579 29.700 0.068 0.000 1.232 238 E HN -0.134 nan 8.360 nan 0.000 0.442 239 V N 0.281 120.049 119.914 -0.244 0.000 2.867 239 V HA -0.103 4.041 4.120 0.040 0.000 0.260 239 V C 1.327 176.983 176.094 -0.731 0.000 1.099 239 V CA 1.108 63.112 62.300 -0.492 0.000 1.122 239 V CB -0.831 30.656 31.823 -0.559 0.000 0.708 239 V HN 0.704 nan 8.190 nan 0.000 0.490 240 L N -0.262 120.707 121.223 -0.424 0.000 2.653 240 L HA 0.240 4.603 4.340 0.040 0.000 0.232 240 L C 2.126 178.945 176.870 -0.084 0.000 1.169 240 L CA 0.089 54.774 54.840 -0.259 0.000 0.951 240 L CB -0.076 41.940 42.059 -0.071 0.000 1.181 240 L HN 0.326 nan 8.230 nan 0.000 0.460 241 L N 0.156 121.320 121.223 -0.098 0.000 1.990 241 L HA -0.281 4.083 4.340 0.040 0.000 0.213 241 L C 2.023 178.895 176.870 0.002 0.000 1.072 241 L CA 1.739 56.569 54.840 -0.018 0.000 0.755 241 L CB -0.061 41.981 42.059 -0.028 0.000 0.889 241 L HN 0.412 nan 8.230 nan 0.000 0.432 242 D N -0.140 120.250 120.400 -0.018 0.000 2.144 242 D HA -0.196 4.467 4.640 0.040 0.000 0.199 242 D C 1.719 178.052 176.300 0.055 0.000 0.984 242 D CA 1.353 55.371 54.000 0.029 0.000 0.834 242 D CB -0.285 40.549 40.800 0.057 0.000 0.955 242 D HN 0.389 nan 8.370 nan 0.000 0.465 243 D N -0.252 120.196 120.400 0.080 0.000 2.133 243 D HA -0.102 4.562 4.640 0.040 0.000 0.195 243 D C 2.075 178.415 176.300 0.065 0.000 0.997 243 D CA 1.088 55.152 54.000 0.106 0.000 0.840 243 D CB -0.146 40.766 40.800 0.187 0.000 0.947 243 D HN 0.007 nan 8.370 nan 0.000 0.452 244 S N -0.551 115.191 115.700 0.070 0.000 2.371 244 S HA -0.005 4.489 4.470 0.040 0.000 0.224 244 S C 2.074 176.702 174.600 0.046 0.000 1.029 244 S CA 0.328 58.567 58.200 0.065 0.000 0.978 244 S CB -0.077 63.179 63.200 0.093 0.000 0.833 244 S HN 0.227 nan 8.310 nan 0.000 0.466 245 I N 1.449 122.044 120.570 0.042 0.000 2.226 245 I HA -0.218 3.976 4.170 0.040 0.000 0.245 245 I C 2.290 178.418 176.117 0.018 0.000 1.100 245 I CA 1.263 62.582 61.300 0.031 0.000 1.374 245 I CB -0.226 37.791 38.000 0.028 0.000 1.057 245 I HN 0.198 nan 8.210 nan 0.000 0.413 246 K N 0.286 120.693 120.400 0.011 0.000 2.097 246 K HA -0.162 4.182 4.320 0.040 0.000 0.205 246 K C 2.063 178.645 176.600 -0.030 0.000 1.050 246 K CA 1.058 57.337 56.287 -0.014 0.000 0.938 246 K CB -0.273 32.209 32.500 -0.030 0.000 0.718 246 K HN 0.145 nan 8.250 nan 0.000 0.442 247 L N 1.821 123.031 121.223 -0.022 0.000 2.079 247 L HA -0.220 4.144 4.340 0.040 0.000 0.210 247 L C 1.774 178.637 176.870 -0.012 0.000 1.081 247 L CA 2.010 56.835 54.840 -0.025 0.000 0.752 247 L CB -0.470 41.583 42.059 -0.009 0.000 0.896 247 L HN 0.125 nan 8.230 nan 0.000 0.433 248 D N -0.552 119.849 120.400 0.002 0.000 2.084 248 D HA -0.146 4.517 4.640 0.040 0.000 0.196 248 D C 2.135 178.439 176.300 0.007 0.000 0.985 248 D CA 1.490 55.495 54.000 0.009 0.000 0.826 248 D CB -0.095 40.718 40.800 0.021 0.000 0.978 248 D HN 0.430 nan 8.370 nan 0.000 0.456 249 A N 0.206 123.028 122.820 0.004 0.000 1.883 249 A HA -0.193 4.151 4.320 0.040 0.000 0.217 249 A C 2.143 179.726 177.584 -0.002 0.000 1.186 249 A CA 2.112 54.151 52.037 0.003 0.000 0.624 249 A CB -0.739 18.262 19.000 0.003 0.000 0.822 249 A HN 0.195 nan 8.150 nan 0.000 0.444 250 K N 0.065 120.457 120.400 -0.013 0.000 2.020 250 K HA -0.138 4.206 4.320 0.040 0.000 0.212 250 K C 2.088 178.686 176.600 -0.004 0.000 1.050 250 K CA 1.955 58.232 56.287 -0.016 0.000 0.929 250 K CB -0.693 31.783 32.500 -0.039 0.000 0.714 250 K HN 0.376 nan 8.250 nan 0.000 0.443 251 A N 0.822 123.641 122.820 -0.002 0.000 1.865 251 A HA -0.237 4.107 4.320 0.040 0.000 0.217 251 A C 2.029 179.620 177.584 0.012 0.000 1.191 251 A CA 2.117 54.157 52.037 0.005 0.000 0.623 251 A CB -0.554 18.449 19.000 0.005 0.000 0.826 251 A HN 0.364 nan 8.150 nan 0.000 0.444 252 K N -0.498 119.909 120.400 0.013 0.000 2.032 252 K HA -0.151 4.193 4.320 0.040 0.000 0.209 252 K C 2.376 178.985 176.600 0.015 0.000 1.048 252 K CA 1.278 57.575 56.287 0.016 0.000 0.927 252 K CB -0.414 32.096 32.500 0.017 0.000 0.712 252 K HN 0.458 nan 8.250 nan 0.000 0.441 253 A N 1.995 124.823 122.820 0.012 0.000 1.883 253 A HA -0.196 4.148 4.320 0.040 0.000 0.217 253 A C 1.458 179.050 177.584 0.014 0.000 1.186 253 A CA 1.986 54.030 52.037 0.012 0.000 0.624 253 A CB -0.442 18.565 19.000 0.010 0.000 0.822 253 A HN 0.209 nan 8.150 nan 0.000 0.444 254 D N -1.054 119.355 120.400 0.014 0.000 2.352 254 D HA 0.265 4.929 4.640 0.040 0.000 0.232 254 D C 1.276 177.587 176.300 0.018 0.000 1.055 254 D CA 1.101 55.110 54.000 0.016 0.000 0.891 254 D CB -0.242 40.568 40.800 0.017 0.000 0.897 254 D HN 0.662 nan 8.370 nan 0.000 0.529 255 G N -0.035 108.776 108.800 0.018 0.000 2.136 255 G HA2 -0.268 3.716 3.960 0.040 0.000 0.242 255 G HA3 -0.268 3.716 3.960 0.040 0.000 0.242 255 G C 0.318 175.232 174.900 0.023 0.000 0.989 255 G CA 0.160 45.272 45.100 0.020 0.000 0.682 255 G HN 0.288 nan 8.290 nan 0.000 0.522 256 V N 0.070 119.998 119.914 0.023 0.000 2.607 256 V HA 0.481 4.625 4.120 0.040 0.000 0.289 256 V C 0.881 176.996 176.094 0.035 0.000 1.053 256 V CA -0.653 61.663 62.300 0.027 0.000 0.996 256 V CB 1.699 33.535 31.823 0.022 0.000 0.995 256 V HN 0.286 nan 8.190 nan 0.000 0.476 257 K N 2.973 123.400 120.400 0.046 0.000 2.278 257 K HA 0.235 4.578 4.320 0.040 0.000 0.289 257 K C -0.080 176.566 176.600 0.076 0.000 1.080 257 K CA 0.529 56.853 56.287 0.062 0.000 0.934 257 K CB 0.262 32.804 32.500 0.070 0.000 1.093 257 K HN 0.728 nan 8.250 nan 0.000 0.459 258 S N 2.784 118.519 115.700 0.058 0.000 2.454 258 S HA 0.502 4.996 4.470 0.040 0.000 0.306 258 S C -0.989 173.639 174.600 0.046 0.000 1.100 258 S CA -0.611 57.614 58.200 0.041 0.000 1.087 258 S CB 0.942 64.155 63.200 0.022 0.000 1.019 258 S HN 0.539 nan 8.310 nan 0.000 0.480 259 T N 5.511 120.079 114.554 0.024 0.000 2.809 259 T HA 0.437 4.811 4.350 0.040 0.000 0.284 259 T C -0.973 173.736 174.700 0.014 0.000 0.992 259 T CA -0.474 61.646 62.100 0.032 0.000 0.957 259 T CB 0.860 69.763 68.868 0.059 0.000 0.942 259 T HN 0.577 nan 8.240 nan 0.000 0.439 260 L N 3.352 124.607 121.223 0.054 0.000 2.322 260 L HA 0.583 4.947 4.340 0.040 0.000 0.281 260 L C -0.650 176.300 176.870 0.134 0.000 1.014 260 L CA -0.630 54.263 54.840 0.088 0.000 0.815 260 L CB 1.488 43.589 42.059 0.069 0.000 1.247 260 L HN 0.683 nan 8.230 nan 0.000 0.421 261 E N 5.931 126.273 120.200 0.236 0.000 2.220 261 E HA 0.377 4.751 4.350 0.040 0.000 0.256 261 E C -0.971 175.817 176.600 0.313 0.000 0.881 261 E CA -0.459 56.096 56.400 0.258 0.000 0.766 261 E CB 2.447 32.401 29.700 0.424 0.000 1.187 261 E HN 0.513 nan 8.360 nan 0.000 0.419 262 I N 2.975 123.642 120.570 0.161 0.000 2.322 262 I HA 0.167 4.360 4.170 0.040 0.000 0.292 262 I C -0.515 175.660 176.117 0.097 0.000 1.060 262 I CA -0.477 60.911 61.300 0.147 0.000 1.309 262 I CB 0.291 38.324 38.000 0.055 0.000 1.415 262 I HN 0.366 nan 8.210 nan 0.000 0.492 263 W N 5.574 126.729 121.300 -0.241 0.000 2.335 263 W HA 0.254 4.930 4.660 0.028 0.000 0.306 263 W C 0.362 176.649 176.519 -0.387 0.000 1.216 263 W CA -0.458 56.653 57.345 -0.391 0.000 1.237 263 W CB 0.102 29.134 29.460 -0.713 0.000 1.243 263 W HN 0.376 nan 8.180 nan 0.000 0.493 264 D N 3.177 123.496 120.400 -0.135 0.000 2.399 264 D HA -0.034 4.630 4.640 0.040 0.000 0.241 264 D C 0.810 177.021 176.300 -0.149 0.000 1.133 264 D CA 0.859 54.781 54.000 -0.130 0.000 0.890 264 D CB 0.595 41.322 40.800 -0.122 0.000 1.201 264 D HN 0.496 nan 8.370 nan 0.000 0.432 265 D N -0.608 119.716 120.400 -0.128 0.000 2.978 265 D HA -0.190 4.474 4.640 0.040 0.000 0.205 265 D C 0.247 176.447 176.300 -0.167 0.000 1.093 265 D CA 0.812 54.739 54.000 -0.123 0.000 1.006 265 D CB -0.422 40.317 40.800 -0.102 0.000 1.116 265 D HN 0.324 nan 8.370 nan 0.000 0.419 266 M N 0.607 120.042 119.600 -0.274 0.000 2.288 266 M HA 0.461 4.965 4.480 0.040 0.000 0.334 266 M C 1.009 177.221 176.300 -0.147 0.000 1.150 266 M CA -0.503 54.551 55.300 -0.410 0.000 1.118 266 M CB 1.260 33.136 32.600 -1.206 0.000 1.501 266 M HN 0.073 nan 8.290 nan 0.000 0.462 267 I N -1.467 119.135 120.570 0.054 0.000 3.076 267 I HA 0.405 4.599 4.170 0.040 0.000 0.313 267 I C 0.166 176.555 176.117 0.452 0.000 1.053 267 I CA -1.089 60.338 61.300 0.211 0.000 1.048 267 I CB 0.762 38.867 38.000 0.175 0.000 1.264 267 I HN 0.545 nan 8.210 nan 0.000 0.498 268 H N 2.833 122.062 119.070 0.266 0.000 3.254 268 H HA 0.070 4.649 4.556 0.038 0.000 0.253 268 H C 0.183 175.703 175.328 0.321 0.000 0.853 268 H CA 0.969 57.171 56.048 0.256 0.000 1.404 268 H CB -0.413 29.434 29.762 0.141 0.000 1.483 268 H HN 0.566 nan 8.280 nan 0.000 0.522 269 V N 4.766 124.713 119.914 0.055 0.000 5.767 269 V HA -0.319 3.825 4.120 0.040 0.000 0.311 269 V C 1.469 177.641 176.094 0.130 0.000 0.532 269 V CA 1.374 63.619 62.300 -0.092 0.000 0.659 269 V CB -2.586 29.048 31.823 -0.316 0.000 0.353 269 V HN 1.009 nan 8.190 nan 0.000 1.082 270 W N -0.106 121.339 121.300 0.241 0.000 2.421 270 W HA -0.077 4.600 4.660 0.027 0.000 0.270 270 W C 1.635 178.250 176.519 0.161 0.000 1.233 270 W CA 1.320 58.819 57.345 0.257 0.000 1.226 270 W CB -0.839 28.662 29.460 0.070 0.000 1.121 270 W HN 0.563 nan 8.180 nan 0.000 0.579 271 H N 1.745 120.365 119.070 -0.750 0.000 2.362 271 H HA -0.180 4.397 4.556 0.035 0.000 0.294 271 H C 2.322 177.557 175.328 -0.156 0.000 1.113 271 H CA 2.477 58.237 56.048 -0.479 0.000 1.253 271 H CB -1.318 28.113 29.762 -0.552 0.000 1.363 271 H HN 0.350 nan 8.280 nan 0.000 0.494 272 A N 0.157 122.906 122.820 -0.118 0.000 2.172 272 A HA -0.036 4.308 4.320 0.040 0.000 0.216 272 A C 1.094 178.504 177.584 -0.290 0.000 1.154 272 A CA 0.769 52.651 52.037 -0.257 0.000 0.701 272 A CB -0.685 17.983 19.000 -0.554 0.000 0.789 272 A HN 0.385 nan 8.150 nan 0.000 0.465 273 F N -0.353 119.676 119.950 0.131 0.000 2.639 273 F HA 0.136 4.686 4.527 0.037 0.000 0.300 273 F C 1.711 177.434 175.800 -0.128 0.000 1.109 273 F CA 0.159 58.201 58.000 0.069 0.000 1.335 273 F CB -0.603 38.482 39.000 0.141 0.000 1.014 273 F HN 0.561 nan 8.300 nan 0.000 0.537 274 H N -0.296 118.769 119.070 -0.008 0.000 2.472 274 H HA -0.151 4.429 4.556 0.039 0.000 0.296 274 H C -1.258 173.995 175.328 -0.125 0.000 1.120 274 H CA 1.402 57.412 56.048 -0.062 0.000 1.250 274 H CB -2.077 27.628 29.762 -0.094 0.000 1.366 274 H HN 0.133 nan 8.280 nan 0.000 0.524 275 P HA -0.124 nan 4.420 nan 0.000 0.221 275 P C 1.464 178.615 177.300 -0.248 0.000 1.150 275 P CA 1.779 64.563 63.100 -0.526 0.000 0.800 275 P CB 0.070 31.232 31.700 -0.896 0.000 0.787 276 M N -3.168 116.327 119.600 -0.175 0.000 2.504 276 M HA 0.343 4.847 4.480 0.040 0.000 0.370 276 M C -0.749 175.558 176.300 0.011 0.000 1.110 276 M CA -0.095 55.174 55.300 -0.052 0.000 0.938 276 M CB 0.529 33.115 32.600 -0.023 0.000 1.460 276 M HN -0.195 nan 8.290 nan 0.000 0.535 277 L N 2.404 123.654 121.223 0.044 0.000 2.372 277 L HA 0.568 4.932 4.340 0.040 0.000 0.273 277 L C -2.197 174.734 176.870 0.102 0.000 0.989 277 L CA -1.260 53.635 54.840 0.092 0.000 0.841 277 L CB 2.185 44.345 42.059 0.168 0.000 1.225 277 L HN -0.180 nan 8.230 nan 0.000 0.414 278 P HA -0.148 nan 4.420 nan 0.000 0.216 278 P C 0.633 178.018 177.300 0.141 0.000 1.150 278 P CA 1.252 64.409 63.100 0.095 0.000 0.843 278 P CB 0.472 32.218 31.700 0.075 0.000 0.787 279 E N -1.005 119.299 120.200 0.174 0.000 2.204 279 E HA -0.064 4.310 4.350 0.040 0.000 0.194 279 E C 2.172 178.928 176.600 0.260 0.000 0.989 279 E CA 1.248 57.801 56.400 0.255 0.000 0.824 279 E CB -1.170 28.646 29.700 0.193 0.000 0.756 279 E HN 0.231 nan 8.360 nan 0.000 0.477 280 G N 1.315 110.261 108.800 0.243 0.000 2.434 280 G HA2 -0.292 3.692 3.960 0.040 0.000 0.214 280 G HA3 -0.292 3.692 3.960 0.040 0.000 0.214 280 G C 1.318 176.207 174.900 -0.019 0.000 1.202 280 G CA 0.774 45.914 45.100 0.068 0.000 0.788 280 G HN 0.180 nan 8.290 nan 0.000 0.539 281 K N 0.183 120.631 120.400 0.080 0.000 2.063 281 K HA -0.117 4.226 4.320 0.040 0.000 0.208 281 K C 2.701 179.330 176.600 0.048 0.000 1.048 281 K CA 1.429 57.747 56.287 0.052 0.000 0.928 281 K CB -0.221 32.325 32.500 0.075 0.000 0.713 281 K HN 0.337 nan 8.250 nan 0.000 0.442 282 Q N 0.097 119.960 119.800 0.105 0.000 2.084 282 Q HA -0.135 4.229 4.340 0.040 0.000 0.202 282 Q C 2.193 178.305 176.000 0.188 0.000 0.978 282 Q CA 1.539 57.465 55.803 0.205 0.000 0.844 282 Q CB -0.138 28.820 28.738 0.366 0.000 0.898 282 Q HN 0.392 nan 8.270 nan 0.000 0.426 283 A N 0.355 123.102 122.820 -0.122 0.000 1.968 283 A HA -0.102 4.242 4.320 0.040 0.000 0.217 283 A C 1.957 179.543 177.584 0.004 0.000 1.169 283 A CA 0.765 52.588 52.037 -0.357 0.000 0.638 283 A CB -0.384 17.923 19.000 -1.155 0.000 0.812 283 A HN 0.279 nan 8.150 nan 0.000 0.446 284 I N -0.689 119.854 120.570 -0.045 0.000 2.163 284 I HA -0.200 3.994 4.170 0.040 0.000 0.240 284 I C 2.383 178.530 176.117 0.050 0.000 1.081 284 I CA 0.995 62.309 61.300 0.023 0.000 1.353 284 I CB -0.308 37.650 38.000 -0.070 0.000 1.054 284 I HN 0.142 nan 8.210 nan 0.000 0.407 285 V N 1.083 121.035 119.914 0.063 0.000 2.278 285 V HA -0.354 3.790 4.120 0.040 0.000 0.251 285 V C 2.675 178.850 176.094 0.135 0.000 1.062 285 V CA 2.319 64.674 62.300 0.091 0.000 1.038 285 V CB -0.735 31.149 31.823 0.102 0.000 0.646 285 V HN 0.425 nan 8.190 nan 0.000 0.447 286 R N 0.237 120.862 120.500 0.208 0.000 2.096 286 R HA -0.122 4.242 4.340 0.040 0.000 0.235 286 R C 1.975 178.396 176.300 0.202 0.000 1.127 286 R CA 1.961 58.224 56.100 0.272 0.000 0.968 286 R CB -1.132 29.443 30.300 0.459 0.000 0.861 286 R HN 0.359 nan 8.270 nan 0.000 0.440 287 V N 0.251 120.233 119.914 0.113 0.000 2.287 287 V HA -0.190 3.954 4.120 0.040 0.000 0.248 287 V C 2.298 178.429 176.094 0.063 0.000 1.053 287 V CA 2.181 64.476 62.300 -0.008 0.000 1.027 287 V CB -1.250 30.516 31.823 -0.094 0.000 0.646 287 V HN 0.646 nan 8.190 nan 0.000 0.447 288 G N -0.675 108.166 108.800 0.067 0.000 2.446 288 G HA2 -0.251 3.733 3.960 0.040 0.000 0.217 288 G HA3 -0.251 3.733 3.960 0.040 0.000 0.217 288 G C 1.448 176.395 174.900 0.079 0.000 1.168 288 G CA 0.978 46.120 45.100 0.070 0.000 0.771 288 G HN 0.579 nan 8.290 nan 0.000 0.551 289 E N -0.431 119.834 120.200 0.109 0.000 2.058 289 E HA -0.147 4.227 4.350 0.040 0.000 0.194 289 E C 2.110 178.760 176.600 0.084 0.000 0.997 289 E CA 1.013 57.476 56.400 0.105 0.000 0.801 289 E CB -0.285 29.493 29.700 0.129 0.000 0.746 289 E HN 0.454 nan 8.360 nan 0.000 0.450 290 F N 1.255 121.192 119.950 -0.022 0.000 2.095 290 F HA -0.224 4.325 4.527 0.036 0.000 0.298 290 F C 2.240 177.932 175.800 -0.180 0.000 1.104 290 F CA 1.546 59.504 58.000 -0.070 0.000 1.232 290 F CB -0.106 38.857 39.000 -0.062 0.000 0.987 290 F HN -0.062 nan 8.300 nan 0.000 0.475 291 M N -0.228 119.312 119.600 -0.100 0.000 2.108 291 M HA -0.239 4.265 4.480 0.040 0.000 0.261 291 M C 2.324 178.226 176.300 -0.663 0.000 1.066 291 M CA 1.842 56.810 55.300 -0.554 0.000 1.107 291 M CB -0.484 31.787 32.600 -0.548 0.000 1.356 291 M HN 0.080 nan 8.290 nan 0.000 0.406 292 R N 0.104 120.486 120.500 -0.196 0.000 2.075 292 R HA -0.112 4.252 4.340 0.040 0.000 0.232 292 R C 2.052 178.352 176.300 0.001 0.000 1.126 292 R CA 1.374 57.519 56.100 0.074 0.000 0.963 292 R CB -0.343 30.042 30.300 0.141 0.000 0.858 292 R HN 0.496 nan 8.270 nan 0.000 0.435 293 E N 0.456 120.585 120.200 -0.118 0.000 2.086 293 E HA -0.247 4.127 4.350 0.040 0.000 0.200 293 E C 2.065 178.539 176.600 -0.210 0.000 1.012 293 E CA 1.157 57.467 56.400 -0.151 0.000 0.812 293 E CB -0.025 29.547 29.700 -0.213 0.000 0.743 293 E HN 0.287 nan 8.360 nan 0.000 0.453 294 Q N -0.683 118.864 119.800 -0.423 0.000 2.230 294 Q HA -0.117 4.247 4.340 0.040 0.000 0.202 294 Q C 1.806 177.731 176.000 -0.125 0.000 0.963 294 Q CA 0.794 56.358 55.803 -0.398 0.000 0.866 294 Q CB -0.091 28.252 28.738 -0.659 0.000 0.931 294 Q HN 0.485 nan 8.270 nan 0.000 0.452 295 W N 0.233 121.496 121.300 -0.063 0.000 2.576 295 W HA 0.206 4.897 4.660 0.052 0.000 0.270 295 W C 2.090 178.620 176.519 0.019 0.000 1.255 295 W CA 0.495 57.849 57.345 0.014 0.000 1.314 295 W CB -0.604 28.887 29.460 0.051 0.000 1.101 295 W HN 0.122 nan 8.180 nan 0.000 0.595 296 A N 0.579 123.517 122.820 0.198 0.000 1.930 296 A HA 0.266 4.610 4.320 0.040 0.000 0.215 296 A C 1.640 179.271 177.584 0.080 0.000 1.176 296 A CA 1.098 53.206 52.037 0.119 0.000 0.632 296 A CB -1.011 18.035 19.000 0.076 0.000 0.819 296 A HN -0.019 nan 8.150 nan 0.000 0.445 297 A N 0.000 122.849 122.820 0.048 0.000 2.254 297 A HA 0.000 4.344 4.320 0.040 0.000 0.244 297 A CA 0.000 52.052 52.037 0.025 0.000 0.836 297 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486