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 2wo3_1_A DATA FIRST_RESID 28 DATA SEQUENCE TGEVTLLDSR SVQGELGWIA SPLEGGWEEV SIMDEKNTPI RTYQVcNVME DATA SEQUENCE PSQNNWLRTD WITREGAQRV YIEIKFTLRD cNSLPGVMGT cKETFNLYYY DATA SEQUENCE ESDNDKERFI RENQFVKIDT IAADESFTQV DIGDRIMKLN TEIRDVGPLS DATA SEQUENCE KKGFYLAFQD VGAcIALVSV RVFYKR 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.642 174.700 -0.096 0.000 1.109 28 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 28 T CB 0.000 68.790 68.868 -0.130 0.000 0.612 29 G N 1.898 110.651 108.800 -0.077 0.000 2.162 29 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 29 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 29 G C -0.311 174.546 174.900 -0.073 0.000 0.976 29 G CA 0.587 45.654 45.100 -0.054 0.000 0.655 29 G HN 0.600 nan 8.290 nan 0.000 0.533 30 E N -0.375 119.739 120.200 -0.144 0.000 2.171 30 E HA 0.553 4.903 4.350 -0.001 0.000 0.271 30 E C -0.572 175.895 176.600 -0.223 0.000 0.916 30 E CA -0.809 55.481 56.400 -0.184 0.000 0.774 30 E CB 2.600 32.008 29.700 -0.488 0.000 1.128 30 E HN 0.108 nan 8.360 nan 0.000 0.403 31 V N 2.965 122.691 119.914 -0.313 0.000 2.378 31 V HA 0.191 4.310 4.120 -0.001 0.000 0.288 31 V C 0.103 176.056 176.094 -0.235 0.000 1.016 31 V CA -0.789 61.250 62.300 -0.434 0.000 0.840 31 V CB 1.642 32.871 31.823 -0.990 0.000 0.994 31 V HN 0.702 nan 8.190 nan 0.000 0.431 32 T N 6.313 120.826 114.554 -0.068 0.000 2.870 32 T HA 0.304 4.653 4.350 -0.001 0.000 0.300 32 T C 1.106 175.858 174.700 0.088 0.000 0.989 32 T CA 0.253 62.389 62.100 0.059 0.000 1.139 32 T CB 0.657 69.549 68.868 0.040 0.000 0.920 32 T HN 0.470 nan 8.240 nan 0.000 0.537 33 L N 2.679 123.990 121.223 0.145 0.000 2.500 33 L HA 0.444 4.783 4.340 -0.001 0.000 0.219 33 L C 0.018 176.926 176.870 0.062 0.000 1.057 33 L CA 0.150 55.059 54.840 0.114 0.000 0.854 33 L CB 0.262 42.407 42.059 0.143 0.000 1.078 33 L HN 0.370 nan 8.230 nan 0.000 0.480 34 L N -0.446 120.840 121.223 0.105 0.000 2.493 34 L HA 0.544 4.883 4.340 -0.001 0.000 0.265 34 L C -1.992 174.977 176.870 0.166 0.000 0.954 34 L CA -0.231 54.680 54.840 0.118 0.000 0.844 34 L CB 2.050 44.169 42.059 0.101 0.000 1.302 34 L HN -0.218 nan 8.230 nan 0.000 0.405 35 D N 1.259 121.752 120.400 0.155 0.000 2.620 35 D HA 0.310 4.949 4.640 -0.001 0.000 0.252 35 D C 0.753 177.143 176.300 0.151 0.000 1.207 35 D CA 0.386 54.478 54.000 0.153 0.000 0.884 35 D CB 2.165 43.024 40.800 0.098 0.000 1.262 35 D HN 0.609 nan 8.370 nan 0.000 0.552 36 S N 3.798 119.608 115.700 0.183 0.000 2.399 36 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 36 S C 1.601 176.205 174.600 0.006 0.000 1.022 36 S CA 0.729 58.989 58.200 0.100 0.000 0.983 36 S CB -0.033 63.221 63.200 0.090 0.000 0.803 36 S HN 0.514 nan 8.310 nan 0.000 0.480 37 R N 1.395 121.910 120.500 0.026 0.000 2.148 37 R HA 0.026 4.366 4.340 -0.001 0.000 0.223 37 R C 2.789 179.088 176.300 -0.002 0.000 1.088 37 R CA 1.359 57.459 56.100 -0.001 0.000 0.985 37 R CB -0.394 29.911 30.300 0.009 0.000 0.880 37 R HN 0.736 nan 8.270 nan 0.000 0.451 38 S N 0.099 115.809 115.700 0.017 0.000 2.439 38 S HA 0.039 4.509 4.470 -0.001 0.000 0.224 38 S C 1.031 175.640 174.600 0.015 0.000 1.029 38 S CA -0.297 57.913 58.200 0.016 0.000 0.946 38 S CB -0.069 63.148 63.200 0.029 0.000 0.797 38 S HN -0.038 nan 8.310 nan 0.000 0.504 39 V N 3.704 123.630 119.914 0.020 0.000 2.780 39 V HA -0.052 4.068 4.120 -0.001 0.000 0.301 39 V C 0.091 176.182 176.094 -0.005 0.000 1.168 39 V CA 0.641 62.950 62.300 0.016 0.000 1.305 39 V CB -0.024 31.797 31.823 -0.003 0.000 0.858 39 V HN 0.581 nan 8.190 nan 0.000 0.502 40 Q N 4.334 124.138 119.800 0.007 0.000 2.279 40 Q HA 0.483 4.822 4.340 -0.001 0.000 0.256 40 Q C 0.960 176.955 176.000 -0.009 0.000 0.937 40 Q CA 0.702 56.505 55.803 -0.001 0.000 0.933 40 Q CB 1.018 29.761 28.738 0.010 0.000 1.189 40 Q HN 1.095 nan 8.270 nan 0.000 0.417 41 G N 3.448 112.235 108.800 -0.022 0.000 2.557 41 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.292 41 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.292 41 G C -0.114 174.756 174.900 -0.050 0.000 1.162 41 G CA 0.338 45.421 45.100 -0.028 0.000 0.964 41 G HN 0.614 nan 8.290 nan 0.000 0.541 42 E N 0.225 120.402 120.200 -0.038 0.000 2.242 42 E HA 0.575 4.924 4.350 -0.001 0.000 0.275 42 E C 0.204 176.769 176.600 -0.058 0.000 1.002 42 E CA -0.680 55.686 56.400 -0.057 0.000 0.841 42 E CB 0.710 30.398 29.700 -0.021 0.000 1.109 42 E HN 0.423 nan 8.360 nan 0.000 0.394 43 L N 2.458 123.603 121.223 -0.130 0.000 2.380 43 L HA 0.222 4.561 4.340 -0.001 0.000 0.273 43 L C 1.372 178.264 176.870 0.037 0.000 1.138 43 L CA -0.112 54.609 54.840 -0.198 0.000 0.832 43 L CB 0.841 42.500 42.059 -0.666 0.000 1.124 43 L HN 0.775 nan 8.230 nan 0.000 0.454 44 G N 2.480 111.409 108.800 0.215 0.000 3.332 44 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.242 44 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.242 44 G C -0.276 174.914 174.900 0.484 0.000 1.276 44 G CA -0.405 44.886 45.100 0.320 0.000 0.988 44 G HN 0.381 nan 8.290 nan 0.000 0.517 45 W N 0.067 121.457 121.300 0.149 0.000 2.313 45 W HA 0.554 5.213 4.660 -0.002 0.000 0.328 45 W C 0.001 176.555 176.519 0.058 0.000 1.197 45 W CA -1.732 55.657 57.345 0.073 0.000 1.235 45 W CB 0.533 29.948 29.460 -0.075 0.000 1.158 45 W HN -0.173 nan 8.180 nan 0.000 0.578 46 I N 2.760 123.472 120.570 0.236 0.000 2.354 46 I HA 0.427 4.597 4.170 -0.001 0.000 0.292 46 I C 0.177 176.367 176.117 0.122 0.000 0.989 46 I CA -1.395 60.008 61.300 0.172 0.000 1.188 46 I CB 0.418 38.506 38.000 0.146 0.000 1.342 46 I HN 0.414 nan 8.210 nan 0.000 0.457 47 A N 4.638 127.552 122.820 0.157 0.000 2.304 47 A HA 0.670 4.989 4.320 -0.001 0.000 0.323 47 A C -0.166 177.542 177.584 0.206 0.000 1.195 47 A CA -0.470 51.680 52.037 0.188 0.000 0.826 47 A CB 1.144 20.296 19.000 0.254 0.000 1.184 47 A HN 0.639 nan 8.150 nan 0.000 0.496 48 S N 3.861 119.709 115.700 0.246 0.000 2.707 48 S HA 0.672 5.141 4.470 -0.001 0.000 0.303 48 S C -2.883 171.872 174.600 0.259 0.000 1.132 48 S CA -1.450 56.879 58.200 0.216 0.000 1.046 48 S CB 1.234 64.540 63.200 0.176 0.000 1.004 48 S HN 0.551 nan 8.310 nan 0.000 0.483 49 P HA 0.165 nan 4.420 nan 0.000 0.272 49 P C 0.821 178.213 177.300 0.154 0.000 1.230 49 P CA -0.435 62.748 63.100 0.140 0.000 0.788 49 P CB 0.677 32.439 31.700 0.103 0.000 0.949 50 L N -0.366 120.930 121.223 0.122 0.000 2.141 50 L HA -0.044 4.296 4.340 -0.001 0.000 0.209 50 L C 1.117 178.065 176.870 0.130 0.000 1.094 50 L CA 1.651 56.568 54.840 0.128 0.000 0.763 50 L CB -0.324 41.793 42.059 0.095 0.000 0.908 50 L HN 0.451 nan 8.230 nan 0.000 0.437 51 E N -2.134 118.128 120.200 0.104 0.000 2.343 51 E HA 0.470 4.819 4.350 -0.001 0.000 0.270 51 E C 0.326 176.972 176.600 0.077 0.000 0.895 51 E CA 0.006 56.460 56.400 0.091 0.000 0.767 51 E CB 1.899 31.638 29.700 0.065 0.000 1.248 51 E HN 0.033 nan 8.360 nan 0.000 0.440 52 G N 1.149 109.989 108.800 0.067 0.000 2.225 52 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.254 52 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.254 52 G C 0.558 175.474 174.900 0.028 0.000 0.988 52 G CA 0.173 45.298 45.100 0.041 0.000 0.625 52 G HN 0.766 nan 8.290 nan 0.000 0.527 53 G N -0.761 108.075 108.800 0.060 0.000 3.227 53 G HA2 0.462 4.421 3.960 -0.001 0.000 0.171 53 G HA3 0.462 4.421 3.960 -0.001 0.000 0.171 53 G C 0.029 174.956 174.900 0.045 0.000 1.463 53 G CA -0.444 44.668 45.100 0.019 0.000 1.016 53 G HN 0.336 nan 8.290 nan 0.000 0.594 54 W N 1.393 122.753 121.300 0.100 0.000 2.223 54 W HA 0.455 5.114 4.660 -0.002 0.000 0.334 54 W C 0.434 177.091 176.519 0.230 0.000 1.334 54 W CA 0.304 57.736 57.345 0.145 0.000 1.246 54 W CB 0.390 29.919 29.460 0.116 0.000 1.184 54 W HN 0.238 nan 8.180 nan 0.000 0.563 55 E N 1.598 122.101 120.200 0.505 0.000 2.275 55 E HA 0.091 4.440 4.350 -0.001 0.000 0.270 55 E C -1.178 175.488 176.600 0.110 0.000 0.882 55 E CA -1.098 55.487 56.400 0.307 0.000 0.758 55 E CB 1.939 31.730 29.700 0.153 0.000 1.195 55 E HN 0.379 nan 8.360 nan 0.000 0.419 56 E N 1.777 121.884 120.200 -0.155 0.000 2.376 56 E HA 0.175 4.525 4.350 -0.001 0.000 0.266 56 E C -1.193 175.233 176.600 -0.290 0.000 1.009 56 E CA -0.011 56.019 56.400 -0.616 0.000 0.902 56 E CB 0.698 30.065 29.700 -0.555 0.000 0.972 56 E HN 0.102 nan 8.360 nan 0.000 0.439 57 V N 3.672 123.412 119.914 -0.289 0.000 2.569 57 V HA 0.182 4.301 4.120 -0.001 0.000 0.301 57 V C -0.383 175.616 176.094 -0.159 0.000 1.044 57 V CA -0.884 61.322 62.300 -0.157 0.000 0.874 57 V CB 1.831 33.603 31.823 -0.085 0.000 1.002 57 V HN 0.617 nan 8.190 nan 0.000 0.424 58 S N 5.662 121.286 115.700 -0.126 0.000 2.475 58 S HA 0.781 5.250 4.470 -0.001 0.000 0.281 58 S C -0.351 174.201 174.600 -0.080 0.000 1.198 58 S CA -0.430 57.705 58.200 -0.109 0.000 1.063 58 S CB 0.164 63.307 63.200 -0.095 0.000 0.972 58 S HN 0.685 nan 8.310 nan 0.000 0.486 59 I N 1.312 121.837 120.570 -0.076 0.000 3.294 59 I HA 0.648 4.818 4.170 -0.001 0.000 0.311 59 I C -0.848 175.237 176.117 -0.054 0.000 1.111 59 I CA -1.417 59.847 61.300 -0.061 0.000 0.976 59 I CB 1.712 39.675 38.000 -0.061 0.000 1.260 59 I HN 0.339 nan 8.210 nan 0.000 0.474 60 M N 3.138 122.709 119.600 -0.048 0.000 2.157 60 M HA 0.294 4.773 4.480 -0.001 0.000 0.354 60 M C -0.729 175.546 176.300 -0.043 0.000 1.170 60 M CA -0.372 54.903 55.300 -0.042 0.000 1.060 60 M CB 0.672 33.250 32.600 -0.037 0.000 1.615 60 M HN 0.726 nan 8.290 nan 0.000 0.460 61 D N 2.886 123.262 120.400 -0.039 0.000 2.447 61 D HA 0.128 4.768 4.640 -0.001 0.000 0.265 61 D C 0.773 177.053 176.300 -0.034 0.000 1.250 61 D CA -0.256 53.722 54.000 -0.036 0.000 1.046 61 D CB 0.565 41.346 40.800 -0.031 0.000 1.095 61 D HN 0.435 nan 8.370 nan 0.000 0.555 62 E N 0.356 120.537 120.200 -0.031 0.000 2.170 62 E HA -0.291 4.058 4.350 -0.001 0.000 0.229 62 E C 1.267 177.852 176.600 -0.026 0.000 1.074 62 E CA 1.953 58.335 56.400 -0.029 0.000 0.930 62 E CB -0.534 29.151 29.700 -0.025 0.000 0.806 62 E HN 0.580 nan 8.360 nan 0.000 0.478 63 K N 0.936 121.321 120.400 -0.024 0.000 2.596 63 K HA 0.089 4.408 4.320 -0.001 0.000 0.211 63 K C 0.160 176.746 176.600 -0.022 0.000 1.046 63 K CA -0.005 56.269 56.287 -0.022 0.000 1.202 63 K CB -0.029 32.459 32.500 -0.020 0.000 0.925 63 K HN 0.028 nan 8.250 nan 0.000 0.486 64 N N 1.003 119.688 118.700 -0.025 0.000 2.710 64 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 64 N C -1.164 174.331 175.510 -0.025 0.000 1.059 64 N CA 1.021 54.056 53.050 -0.026 0.000 0.720 64 N CB -0.932 37.541 38.487 -0.023 0.000 0.983 64 N HN 0.271 nan 8.380 nan 0.000 0.544 65 T N -0.207 114.331 114.554 -0.027 0.000 2.932 65 T HA 0.608 4.957 4.350 -0.001 0.000 0.289 65 T C -2.769 171.911 174.700 -0.032 0.000 1.039 65 T CA -1.648 60.436 62.100 -0.027 0.000 1.024 65 T CB 1.698 70.552 68.868 -0.023 0.000 1.090 65 T HN -0.051 nan 8.240 nan 0.000 0.496 66 P HA 0.453 nan 4.420 nan 0.000 0.285 66 P C -0.980 176.290 177.300 -0.050 0.000 1.259 66 P CA -0.411 62.663 63.100 -0.043 0.000 0.794 66 P CB 0.444 32.118 31.700 -0.043 0.000 0.940 67 I N -0.152 120.382 120.570 -0.061 0.000 2.934 67 I HA 0.626 4.795 4.170 -0.001 0.000 0.306 67 I C -0.511 175.542 176.117 -0.107 0.000 1.110 67 I CA -1.651 59.605 61.300 -0.075 0.000 1.019 67 I CB 2.751 40.715 38.000 -0.060 0.000 1.227 67 I HN 0.044 nan 8.210 nan 0.000 0.434 68 R N 2.520 122.933 120.500 -0.144 0.000 2.265 68 R HA 0.535 4.875 4.340 -0.001 0.000 0.319 68 R C -0.497 175.654 176.300 -0.248 0.000 1.006 68 R CA -0.423 55.545 56.100 -0.220 0.000 0.880 68 R CB 1.893 32.034 30.300 -0.265 0.000 1.077 68 R HN 0.915 nan 8.270 nan 0.000 0.454 69 T N -0.730 113.663 114.554 -0.269 0.000 2.916 69 T HA 0.534 4.883 4.350 -0.001 0.000 0.292 69 T C -0.846 173.678 174.700 -0.293 0.000 1.064 69 T CA -0.693 61.292 62.100 -0.191 0.000 1.011 69 T CB 1.296 70.114 68.868 -0.083 0.000 1.152 69 T HN 0.386 nan 8.240 nan 0.000 0.510 70 Y N 0.391 120.652 120.300 -0.065 0.000 2.429 70 Y HA 0.609 5.158 4.550 -0.001 0.000 0.342 70 Y C 0.444 176.497 175.900 0.255 0.000 1.004 70 Y CA -0.599 57.541 58.100 0.067 0.000 1.075 70 Y CB 2.327 40.775 38.460 -0.020 0.000 1.214 70 Y HN 0.662 nan 8.280 nan 0.000 0.455 71 Q N 1.978 122.064 119.800 0.476 0.000 2.345 71 Q HA 0.734 5.074 4.340 -0.001 0.000 0.275 71 Q C -1.810 174.270 176.000 0.133 0.000 1.063 71 Q CA -1.069 54.911 55.803 0.296 0.000 0.819 71 Q CB 3.610 32.427 28.738 0.131 0.000 1.356 71 Q HN 0.486 nan 8.270 nan 0.000 0.418 72 V N 0.474 120.301 119.914 -0.145 0.000 3.012 72 V HA 0.611 4.731 4.120 -0.001 0.000 0.307 72 V C -1.718 174.247 176.094 -0.216 0.000 1.166 72 V CA -0.335 61.775 62.300 -0.317 0.000 0.974 72 V CB 2.210 33.531 31.823 -0.837 0.000 1.040 72 V HN 1.020 nan 8.190 nan 0.000 0.428 73 c N 5.632 124.144 118.600 -0.146 0.000 3.181 73 c HA 0.448 5.018 4.570 -0.001 0.000 0.216 73 c C -0.151 173.894 174.090 -0.076 0.000 1.834 73 c CA -0.683 55.592 56.329 -0.090 0.000 1.208 73 c CB -1.185 41.308 42.510 -0.029 0.000 2.103 73 c HN 0.857 nan 8.230 nan 0.000 0.579 74 N N 1.492 120.131 118.700 -0.102 0.000 3.245 74 N HA 0.096 4.836 4.740 -0.001 0.000 0.296 74 N C 1.270 176.746 175.510 -0.056 0.000 1.254 74 N CA 0.191 53.198 53.050 -0.070 0.000 1.190 74 N CB 0.920 39.361 38.487 -0.078 0.000 1.460 74 N HN 0.691 nan 8.380 nan 0.000 0.538 75 V N -2.366 117.521 119.914 -0.045 0.000 3.608 75 V HA 0.133 4.253 4.120 -0.001 0.000 0.269 75 V C 1.590 177.669 176.094 -0.024 0.000 1.245 75 V CA 0.651 62.929 62.300 -0.036 0.000 1.138 75 V CB -0.367 31.435 31.823 -0.036 0.000 0.841 75 V HN 0.225 nan 8.190 nan 0.000 0.451 76 M N 0.369 119.957 119.600 -0.021 0.000 2.357 76 M HA 0.215 4.694 4.480 -0.001 0.000 0.266 76 M C 0.473 176.767 176.300 -0.011 0.000 1.095 76 M CA 0.947 56.239 55.300 -0.014 0.000 1.156 76 M CB 0.166 32.760 32.600 -0.011 0.000 1.365 76 M HN 0.356 nan 8.290 nan 0.000 0.447 77 E N 1.230 121.423 120.200 -0.012 0.000 2.266 77 E HA 0.244 4.594 4.350 -0.001 0.000 0.277 77 E C -2.306 174.290 176.600 -0.005 0.000 1.018 77 E CA -1.918 54.477 56.400 -0.007 0.000 0.840 77 E CB 0.129 29.825 29.700 -0.007 0.000 1.082 77 E HN 0.053 nan 8.360 nan 0.000 0.395 78 P HA 0.137 nan 4.420 nan 0.000 0.280 78 P C -0.690 176.617 177.300 0.011 0.000 1.272 78 P CA -0.643 62.460 63.100 0.005 0.000 0.819 78 P CB 0.873 32.577 31.700 0.007 0.000 1.122 79 S N -2.144 113.566 115.700 0.017 0.000 3.698 79 S HA -0.118 4.351 4.470 -0.001 0.000 0.338 79 S C 0.329 174.949 174.600 0.034 0.000 1.089 79 S CA 0.375 58.592 58.200 0.029 0.000 0.991 79 S CB -1.848 61.370 63.200 0.029 0.000 0.909 79 S HN 0.563 nan 8.310 nan 0.000 0.485 80 Q N 1.295 121.108 119.800 0.022 0.000 2.337 80 Q HA 0.387 4.726 4.340 -0.001 0.000 0.270 80 Q C 0.483 176.514 176.000 0.052 0.000 1.002 80 Q CA 0.304 56.117 55.803 0.016 0.000 0.888 80 Q CB 0.455 29.176 28.738 -0.027 0.000 1.222 80 Q HN 0.497 nan 8.270 nan 0.000 0.400 81 N N 2.809 121.563 118.700 0.089 0.000 2.716 81 N HA 0.085 4.825 4.740 -0.001 0.000 0.245 81 N C -1.636 174.033 175.510 0.265 0.000 1.495 81 N CA -0.202 52.960 53.050 0.187 0.000 0.759 81 N CB 0.350 38.977 38.487 0.233 0.000 1.261 81 N HN 0.298 nan 8.380 nan 0.000 0.515 82 N N 1.317 120.101 118.700 0.139 0.000 2.425 82 N HA 0.270 5.009 4.740 -0.001 0.000 0.268 82 N C -0.928 174.789 175.510 0.345 0.000 0.991 82 N CA -0.047 53.114 53.050 0.186 0.000 0.931 82 N CB 0.737 39.156 38.487 -0.113 0.000 1.130 82 N HN 0.328 nan 8.380 nan 0.000 0.493 83 W N 1.856 123.330 121.300 0.290 0.000 2.627 83 W HA 0.572 5.232 4.660 -0.000 0.000 0.339 83 W C -0.275 176.344 176.519 0.167 0.000 1.058 83 W CA -0.691 56.772 57.345 0.198 0.000 1.223 83 W CB 1.093 30.527 29.460 -0.043 0.000 1.389 83 W HN 0.216 nan 8.180 nan 0.000 0.541 84 L N 4.035 125.302 121.223 0.074 0.000 2.470 84 L HA 0.583 4.923 4.340 -0.001 0.000 0.268 84 L C -1.041 175.754 176.870 -0.125 0.000 0.964 84 L CA -0.936 53.791 54.840 -0.187 0.000 0.839 84 L CB 1.506 43.063 42.059 -0.838 0.000 1.276 84 L HN 0.388 nan 8.230 nan 0.000 0.403 85 R N 2.602 123.026 120.500 -0.127 0.000 2.534 85 R HA 0.550 4.890 4.340 -0.001 0.000 0.301 85 R C -0.524 175.599 176.300 -0.296 0.000 0.961 85 R CA -0.027 55.973 56.100 -0.166 0.000 0.871 85 R CB 1.686 31.936 30.300 -0.083 0.000 1.170 85 R HN 0.911 nan 8.270 nan 0.000 0.446 86 T N 0.183 114.425 114.554 -0.520 0.000 2.701 86 T HA 0.137 4.486 4.350 -0.001 0.000 0.303 86 T C 0.454 175.056 174.700 -0.163 0.000 1.030 86 T CA -0.542 60.998 62.100 -0.932 0.000 1.010 86 T CB 0.588 68.985 68.868 -0.785 0.000 1.007 86 T HN 0.415 nan 8.240 nan 0.000 0.532 87 D N -0.618 119.761 120.400 -0.035 0.000 2.393 87 D HA 0.110 4.749 4.640 -0.001 0.000 0.246 87 D C -0.369 175.961 176.300 0.050 0.000 1.275 87 D CA -0.325 53.810 54.000 0.224 0.000 0.979 87 D CB 0.186 41.144 40.800 0.264 0.000 1.101 87 D HN 0.734 nan 8.370 nan 0.000 0.505 88 W N 0.748 121.888 121.300 -0.265 0.000 2.251 88 W HA 0.259 4.919 4.660 -0.000 0.000 0.327 88 W C -0.514 175.705 176.519 -0.500 0.000 1.361 88 W CA -0.018 56.854 57.345 -0.789 0.000 1.234 88 W CB 0.069 29.177 29.460 -0.586 0.000 1.212 88 W HN 0.105 nan 8.180 nan 0.000 0.557 89 I N 6.765 126.521 120.570 -1.358 0.000 2.389 89 I HA 0.112 4.281 4.170 -0.001 0.000 0.288 89 I C 0.609 175.703 176.117 -1.706 0.000 0.999 89 I CA -0.863 59.683 61.300 -1.256 0.000 1.129 89 I CB 1.520 38.751 38.000 -1.280 0.000 1.288 89 I HN 0.298 nan 8.210 nan 0.000 0.444 90 T N 4.931 118.718 114.554 -1.278 0.000 2.918 90 T HA 0.154 4.503 4.350 -0.001 0.000 0.302 90 T C 1.216 175.657 174.700 -0.431 0.000 1.045 90 T CA -0.211 61.314 62.100 -0.958 0.000 1.114 90 T CB 0.522 69.174 68.868 -0.360 0.000 0.965 90 T HN 0.815 nan 8.240 nan 0.000 0.540 91 R N 2.555 122.935 120.500 -0.200 0.000 2.334 91 R HA 0.259 4.598 4.340 -0.001 0.000 0.216 91 R C 0.934 177.212 176.300 -0.037 0.000 0.905 91 R CA 0.243 56.348 56.100 0.008 0.000 1.064 91 R CB -0.114 30.232 30.300 0.076 0.000 1.046 91 R HN 0.885 nan 8.270 nan 0.000 0.508 92 E N -0.006 120.171 120.200 -0.038 0.000 3.365 92 E HA -0.286 4.064 4.350 -0.001 0.000 0.433 92 E C 0.786 177.346 176.600 -0.067 0.000 1.581 92 E CA 1.657 58.041 56.400 -0.027 0.000 1.316 92 E CB -1.538 28.160 29.700 -0.003 0.000 1.452 92 E HN 0.523 nan 8.360 nan 0.000 0.452 93 G N 0.142 108.854 108.800 -0.147 0.000 3.324 93 G HA2 0.529 4.489 3.960 -0.001 0.000 0.251 93 G HA3 0.529 4.489 3.960 -0.001 0.000 0.251 93 G C -0.193 174.568 174.900 -0.231 0.000 1.072 93 G CA 0.401 45.408 45.100 -0.155 0.000 0.787 93 G HN 0.569 nan 8.290 nan 0.000 0.537 94 A N -0.082 122.549 122.820 -0.316 0.000 2.331 94 A HA 0.579 4.899 4.320 -0.001 0.000 0.283 94 A C 0.968 178.454 177.584 -0.163 0.000 1.142 94 A CA -0.302 51.543 52.037 -0.320 0.000 0.812 94 A CB 0.826 19.570 19.000 -0.426 0.000 1.074 94 A HN 0.276 nan 8.150 nan 0.000 0.497 95 Q N -0.173 119.546 119.800 -0.135 0.000 2.349 95 Q HA 0.054 4.393 4.340 -0.001 0.000 0.209 95 Q C 0.339 176.237 176.000 -0.170 0.000 0.920 95 Q CA 0.556 56.283 55.803 -0.126 0.000 0.901 95 Q CB 0.335 29.014 28.738 -0.098 0.000 1.021 95 Q HN 0.632 nan 8.270 nan 0.000 0.519 96 R N 1.172 121.577 120.500 -0.158 0.000 2.360 96 R HA 0.315 4.654 4.340 -0.001 0.000 0.318 96 R C -1.185 174.934 176.300 -0.302 0.000 0.950 96 R CA -0.495 55.450 56.100 -0.258 0.000 0.837 96 R CB 1.270 31.471 30.300 -0.165 0.000 1.165 96 R HN -0.037 nan 8.270 nan 0.000 0.458 97 V N 2.014 121.622 119.914 -0.511 0.000 2.914 97 V HA 0.697 4.816 4.120 -0.001 0.000 0.314 97 V C -1.445 174.170 176.094 -0.799 0.000 1.084 97 V CA -0.846 61.181 62.300 -0.454 0.000 0.963 97 V CB 1.888 33.570 31.823 -0.236 0.000 1.025 97 V HN 0.650 nan 8.190 nan 0.000 0.432 98 Y N 3.284 123.249 120.300 -0.558 0.000 2.377 98 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 98 Y C 0.066 175.666 175.900 -0.499 0.000 1.011 98 Y CA -0.947 56.740 58.100 -0.688 0.000 1.093 98 Y CB 1.954 39.667 38.460 -1.244 0.000 1.201 98 Y HN 0.583 nan 8.280 nan 0.000 0.455 99 I N 2.694 123.211 120.570 -0.089 0.000 2.390 99 I HA 0.244 4.413 4.170 -0.001 0.000 0.283 99 I C -0.477 175.756 176.117 0.192 0.000 1.016 99 I CA -0.540 60.802 61.300 0.071 0.000 1.151 99 I CB 1.382 39.401 38.000 0.032 0.000 1.293 99 I HN 0.595 nan 8.210 nan 0.000 0.458 100 E N 7.769 128.158 120.200 0.316 0.000 2.115 100 E HA 0.506 4.856 4.350 -0.001 0.000 0.282 100 E C -1.124 175.666 176.600 0.316 0.000 0.987 100 E CA -0.547 56.056 56.400 0.338 0.000 0.797 100 E CB 1.037 30.975 29.700 0.396 0.000 1.086 100 E HN 0.530 nan 8.360 nan 0.000 0.397 101 I N 4.744 125.516 120.570 0.335 0.000 2.378 101 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 101 I C -0.156 176.239 176.117 0.464 0.000 0.992 101 I CA -0.725 60.808 61.300 0.387 0.000 1.154 101 I CB 1.596 39.853 38.000 0.428 0.000 1.315 101 I HN 0.281 nan 8.210 nan 0.000 0.448 102 K N 7.307 127.934 120.400 0.378 0.000 2.244 102 K HA 0.726 5.045 4.320 -0.001 0.000 0.260 102 K C -1.145 175.682 176.600 0.379 0.000 0.951 102 K CA -0.560 55.917 56.287 0.316 0.000 0.826 102 K CB 1.876 34.470 32.500 0.156 0.000 1.108 102 K HN 0.531 nan 8.250 nan 0.000 0.433 103 F N -1.760 118.255 119.950 0.108 0.000 2.693 103 F HA 0.427 4.954 4.527 -0.000 0.000 0.309 103 F C -0.757 175.110 175.800 0.113 0.000 1.129 103 F CA -1.151 56.908 58.000 0.097 0.000 0.948 103 F CB 1.239 40.313 39.000 0.123 0.000 1.315 103 F HN 0.364 nan 8.300 nan 0.000 0.447 104 T N 0.955 115.608 114.554 0.165 0.000 2.859 104 T HA 0.744 5.093 4.350 -0.001 0.000 0.281 104 T C -1.337 173.630 174.700 0.444 0.000 1.005 104 T CA -0.684 61.502 62.100 0.144 0.000 1.025 104 T CB 1.872 70.718 68.868 -0.037 0.000 0.977 104 T HN 1.026 nan 8.240 nan 0.000 0.458 105 L N 1.900 123.425 121.223 0.503 0.000 2.438 105 L HA 0.636 4.976 4.340 -0.001 0.000 0.270 105 L C -0.196 176.750 176.870 0.127 0.000 0.972 105 L CA -0.999 54.092 54.840 0.418 0.000 0.831 105 L CB 1.981 44.319 42.059 0.465 0.000 1.273 105 L HN 0.791 nan 8.230 nan 0.000 0.405 106 R N 2.663 123.036 120.500 -0.211 0.000 2.438 106 R HA 0.139 4.478 4.340 -0.001 0.000 0.287 106 R C -0.522 175.546 176.300 -0.387 0.000 1.077 106 R CA -0.377 55.219 56.100 -0.841 0.000 1.034 106 R CB 0.665 30.555 30.300 -0.682 0.000 0.993 106 R HN 0.592 nan 8.270 nan 0.000 0.459 107 D N 3.330 123.497 120.400 -0.388 0.000 2.371 107 D HA -0.020 4.619 4.640 -0.001 0.000 0.256 107 D C 0.475 176.684 176.300 -0.152 0.000 1.193 107 D CA -0.246 53.645 54.000 -0.182 0.000 0.881 107 D CB 0.749 41.467 40.800 -0.137 0.000 1.143 107 D HN 0.555 nan 8.370 nan 0.000 0.473 108 c N 3.384 121.930 118.600 -0.090 0.000 2.409 108 c HA -0.123 4.446 4.570 -0.001 0.000 0.284 108 c C 2.032 176.089 174.090 -0.055 0.000 1.354 108 c CA 0.507 56.796 56.329 -0.066 0.000 1.787 108 c CB -1.395 41.093 42.510 -0.037 0.000 1.900 108 c HN 0.712 nan 8.230 nan 0.000 0.520 109 N N 0.899 119.569 118.700 -0.051 0.000 2.512 109 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 109 N C 1.540 177.024 175.510 -0.044 0.000 1.073 109 N CA 1.069 54.096 53.050 -0.038 0.000 0.911 109 N CB -0.052 38.418 38.487 -0.028 0.000 0.964 109 N HN 0.635 nan 8.380 nan 0.000 0.447 110 S N -0.286 115.373 115.700 -0.069 0.000 2.605 110 S HA 0.159 4.628 4.470 -0.001 0.000 0.217 110 S C 0.046 174.612 174.600 -0.058 0.000 0.958 110 S CA -0.146 58.014 58.200 -0.066 0.000 0.919 110 S CB 0.152 63.294 63.200 -0.098 0.000 0.780 110 S HN -0.030 nan 8.310 nan 0.000 0.507 111 L N 3.448 124.638 121.223 -0.055 0.000 2.349 111 L HA 0.631 4.970 4.340 -0.001 0.000 0.278 111 L C -2.463 174.391 176.870 -0.027 0.000 0.996 111 L CA -2.379 52.435 54.840 -0.042 0.000 0.825 111 L CB 1.404 43.432 42.059 -0.052 0.000 1.243 111 L HN 0.077 nan 8.230 nan 0.000 0.412 112 P HA 0.328 nan 4.420 nan 0.000 0.279 112 P C 0.546 177.839 177.300 -0.012 0.000 1.239 112 P CA -0.042 63.051 63.100 -0.013 0.000 0.789 112 P CB 1.377 33.072 31.700 -0.008 0.000 0.933 113 G N 1.826 110.620 108.800 -0.010 0.000 2.147 113 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 113 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 113 G C 0.180 175.074 174.900 -0.009 0.000 1.005 113 G CA 0.136 45.231 45.100 -0.008 0.000 0.713 113 G HN 0.831 nan 8.290 nan 0.000 0.515 114 V N -3.025 116.882 119.914 -0.012 0.000 2.967 114 V HA 0.606 4.726 4.120 -0.001 0.000 0.364 114 V C 1.704 177.791 176.094 -0.012 0.000 1.373 114 V CA 0.903 63.196 62.300 -0.013 0.000 1.193 114 V CB 0.110 31.922 31.823 -0.018 0.000 1.236 114 V HN 0.510 nan 8.190 nan 0.000 0.582 115 M N 1.546 121.140 119.600 -0.010 0.000 2.159 115 M HA 0.097 4.577 4.480 -0.001 0.000 0.263 115 M C 1.742 178.039 176.300 -0.005 0.000 1.063 115 M CA 2.702 57.997 55.300 -0.008 0.000 1.110 115 M CB -0.416 32.180 32.600 -0.006 0.000 1.374 115 M HN 0.478 nan 8.290 nan 0.000 0.411 116 G N -0.700 108.098 108.800 -0.003 0.000 2.650 116 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.214 116 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.214 116 G C 1.270 176.170 174.900 -0.000 0.000 1.136 116 G CA 1.127 46.227 45.100 -0.001 0.000 0.789 116 G HN 0.650 nan 8.290 nan 0.000 0.536 117 T N -3.465 111.087 114.554 -0.003 0.000 3.019 117 T HA 0.116 4.466 4.350 -0.001 0.000 0.247 117 T C 1.253 175.949 174.700 -0.006 0.000 0.992 117 T CA -0.058 62.040 62.100 -0.004 0.000 1.036 117 T CB -0.285 68.579 68.868 -0.007 0.000 1.063 117 T HN 0.087 nan 8.240 nan 0.000 0.476 118 c N 3.264 121.858 118.600 -0.010 0.000 2.648 118 c HA 0.638 5.207 4.570 -0.001 0.000 0.419 118 c C -0.089 173.998 174.090 -0.005 0.000 1.352 118 c CA -0.154 56.166 56.329 -0.014 0.000 1.816 118 c CB -0.854 41.643 42.510 -0.022 0.000 2.598 118 c HN 0.414 nan 8.230 nan 0.000 0.598 119 K N 3.049 123.450 120.400 0.001 0.000 2.281 119 K HA 0.448 4.767 4.320 -0.001 0.000 0.242 119 K C 0.171 176.792 176.600 0.034 0.000 0.971 119 K CA -0.253 56.045 56.287 0.019 0.000 0.834 119 K CB 1.165 33.681 32.500 0.027 0.000 1.181 119 K HN 0.696 nan 8.250 nan 0.000 0.435 120 E N 0.189 120.420 120.200 0.052 0.000 2.734 120 E HA 0.106 4.455 4.350 -0.001 0.000 0.211 120 E C -0.636 176.042 176.600 0.130 0.000 0.991 120 E CA -0.122 56.328 56.400 0.084 0.000 1.065 120 E CB 1.018 30.752 29.700 0.058 0.000 1.047 120 E HN 0.706 nan 8.360 nan 0.000 0.470 121 T N -1.689 112.939 114.554 0.124 0.000 2.883 121 T HA 0.684 5.034 4.350 -0.001 0.000 0.296 121 T C -0.667 174.158 174.700 0.208 0.000 1.117 121 T CA -0.922 61.247 62.100 0.115 0.000 1.006 121 T CB 1.564 70.441 68.868 0.013 0.000 1.191 121 T HN 0.088 nan 8.240 nan 0.000 0.508 122 F N -0.816 119.134 119.950 -0.000 0.000 2.664 122 F HA 0.834 5.360 4.527 -0.001 0.000 0.317 122 F C -1.305 174.488 175.800 -0.011 0.000 1.108 122 F CA -1.327 56.682 58.000 0.016 0.000 0.957 122 F CB 1.105 40.156 39.000 0.084 0.000 1.365 122 F HN 0.506 nan 8.300 nan 0.000 0.475 123 N N 1.408 120.152 118.700 0.073 0.000 2.321 123 N HA 0.542 5.282 4.740 -0.001 0.000 0.299 123 N C -1.867 173.623 175.510 -0.032 0.000 1.048 123 N CA -0.453 52.531 53.050 -0.111 0.000 0.836 123 N CB 2.429 40.894 38.487 -0.038 0.000 1.269 123 N HN 0.780 nan 8.380 nan 0.000 0.486 124 L N 2.431 123.515 121.223 -0.232 0.000 2.307 124 L HA 0.541 4.881 4.340 -0.001 0.000 0.284 124 L C -1.455 175.273 176.870 -0.236 0.000 1.023 124 L CA -0.376 54.362 54.840 -0.169 0.000 0.810 124 L CB 0.509 42.467 42.059 -0.167 0.000 1.231 124 L HN 0.465 nan 8.230 nan 0.000 0.423 125 Y N 3.783 124.019 120.300 -0.106 0.000 2.605 125 Y HA 0.605 5.154 4.550 -0.001 0.000 0.343 125 Y C -0.842 175.261 175.900 0.338 0.000 1.036 125 Y CA -0.606 57.595 58.100 0.168 0.000 1.065 125 Y CB 1.906 40.540 38.460 0.289 0.000 1.288 125 Y HN 0.617 nan 8.280 nan 0.000 0.481 126 Y N -0.692 119.865 120.300 0.428 0.000 2.609 126 Y HA 0.765 5.314 4.550 -0.000 0.000 0.342 126 Y C -2.200 173.885 175.900 0.309 0.000 1.058 126 Y CA -1.640 56.682 58.100 0.370 0.000 1.055 126 Y CB 2.136 40.646 38.460 0.084 0.000 1.292 126 Y HN 0.563 nan 8.280 nan 0.000 0.476 127 Y N 1.385 121.583 120.300 -0.171 0.000 2.362 127 Y HA 0.385 4.934 4.550 -0.001 0.000 0.326 127 Y C -1.228 174.607 175.900 -0.109 0.000 1.083 127 Y CA -1.325 56.462 58.100 -0.522 0.000 1.073 127 Y CB 1.805 39.594 38.460 -1.118 0.000 1.211 127 Y HN 0.834 nan 8.280 nan 0.000 0.433 128 E N 3.238 123.060 120.200 -0.631 0.000 2.313 128 E HA 0.470 4.820 4.350 -0.001 0.000 0.276 128 E C -0.872 175.349 176.600 -0.631 0.000 1.031 128 E CA -0.340 55.827 56.400 -0.388 0.000 0.857 128 E CB 1.462 31.029 29.700 -0.222 0.000 1.040 128 E HN 0.462 nan 8.360 nan 0.000 0.408 129 S N 1.684 117.273 115.700 -0.185 0.000 2.562 129 S HA 0.106 4.576 4.470 -0.001 0.000 0.274 129 S C -0.386 174.336 174.600 0.204 0.000 1.160 129 S CA -0.742 57.438 58.200 -0.033 0.000 0.933 129 S CB 1.128 64.445 63.200 0.195 0.000 1.100 129 S HN 0.432 nan 8.310 nan 0.000 0.468 130 D N 1.788 122.241 120.400 0.088 0.000 2.317 130 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 130 D C 0.308 176.570 176.300 -0.064 0.000 0.966 130 D CA 0.599 54.643 54.000 0.073 0.000 0.876 130 D CB 0.050 40.861 40.800 0.018 0.000 0.927 130 D HN 0.430 nan 8.370 nan 0.000 0.519 131 N N 1.605 120.259 118.700 -0.076 0.000 2.408 131 N HA -0.023 4.716 4.740 -0.001 0.000 0.257 131 N C 0.036 175.232 175.510 -0.524 0.000 1.064 131 N CA -0.127 52.805 53.050 -0.198 0.000 0.952 131 N CB 1.245 39.713 38.487 -0.032 0.000 1.093 131 N HN -0.181 nan 8.380 nan 0.000 0.490 132 D N 1.811 121.735 120.400 -0.793 0.000 2.263 132 D HA -0.067 4.572 4.640 -0.001 0.000 0.208 132 D C 0.273 176.315 176.300 -0.430 0.000 0.971 132 D CA 1.371 54.678 54.000 -1.156 0.000 0.867 132 D CB 0.369 40.705 40.800 -0.773 0.000 0.929 132 D HN 0.318 nan 8.370 nan 0.000 0.492 133 K N 0.860 121.171 120.400 -0.149 0.000 3.439 133 K HA 0.115 4.435 4.320 -0.001 0.000 0.170 133 K C -1.052 175.593 176.600 0.075 0.000 1.035 133 K CA -0.133 56.172 56.287 0.030 0.000 0.794 133 K CB 0.244 32.736 32.500 -0.013 0.000 0.795 133 K HN 0.109 nan 8.250 nan 0.000 0.519 134 E N 1.198 121.478 120.200 0.134 0.000 2.299 134 E HA 0.091 4.441 4.350 -0.001 0.000 0.272 134 E C 0.859 177.486 176.600 0.045 0.000 1.043 134 E CA 0.087 56.521 56.400 0.058 0.000 0.895 134 E CB 0.968 30.669 29.700 0.002 0.000 1.011 134 E HN 0.147 nan 8.360 nan 0.000 0.432 135 R N 2.005 122.546 120.500 0.067 0.000 2.075 135 R HA 0.008 4.348 4.340 -0.001 0.000 0.226 135 R C 0.464 176.855 176.300 0.152 0.000 1.114 135 R CA 0.740 56.901 56.100 0.102 0.000 0.972 135 R CB 0.116 30.475 30.300 0.099 0.000 0.869 135 R HN 0.373 nan 8.270 nan 0.000 0.437 136 F N 1.588 121.508 119.950 -0.050 0.000 2.477 136 F HA 0.412 4.939 4.527 -0.001 0.000 0.335 136 F C -0.940 174.786 175.800 -0.123 0.000 1.130 136 F CA -1.632 56.323 58.000 -0.076 0.000 0.948 136 F CB 1.062 40.023 39.000 -0.065 0.000 1.154 136 F HN -0.232 nan 8.300 nan 0.000 0.439 137 I N 5.984 126.082 120.570 -0.786 0.000 2.378 137 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 137 I C 0.269 175.671 176.117 -1.192 0.000 0.992 137 I CA -0.746 60.065 61.300 -0.814 0.000 1.154 137 I CB 1.458 39.165 38.000 -0.489 0.000 1.315 137 I HN 0.582 nan 8.210 nan 0.000 0.448 138 R N 3.848 123.730 120.500 -1.030 0.000 2.537 138 R HA 0.041 4.381 4.340 -0.001 0.000 0.280 138 R C 1.165 177.124 176.300 -0.570 0.000 1.058 138 R CA 0.085 55.718 56.100 -0.779 0.000 1.057 138 R CB 0.804 30.856 30.300 -0.413 0.000 0.973 138 R HN 0.580 nan 8.270 nan 0.000 0.438 139 E N 1.710 121.538 120.200 -0.620 0.000 2.118 139 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 139 E C 1.086 177.323 176.600 -0.604 0.000 0.992 139 E CA 1.630 57.468 56.400 -0.937 0.000 0.804 139 E CB -0.001 28.886 29.700 -1.354 0.000 0.741 139 E HN 0.643 nan 8.360 nan 0.000 0.458 140 N N 0.480 118.952 118.700 -0.380 0.000 2.515 140 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 140 N C 1.236 176.633 175.510 -0.188 0.000 1.109 140 N CA 0.602 53.523 53.050 -0.215 0.000 0.903 140 N CB -0.105 38.292 38.487 -0.149 0.000 0.969 140 N HN 0.203 nan 8.380 nan 0.000 0.450 141 Q N -0.928 118.688 119.800 -0.307 0.000 2.311 141 Q HA 0.120 4.459 4.340 -0.001 0.000 0.203 141 Q C -0.433 175.314 176.000 -0.421 0.000 0.954 141 Q CA 0.357 55.885 55.803 -0.458 0.000 0.885 141 Q CB -0.003 28.188 28.738 -0.911 0.000 0.963 141 Q HN 0.319 nan 8.270 nan 0.000 0.471 142 F N 0.353 120.115 119.950 -0.314 0.000 2.429 142 F HA 0.090 4.616 4.527 -0.001 0.000 0.348 142 F C 0.167 176.059 175.800 0.154 0.000 1.109 142 F CA -0.444 57.520 58.000 -0.060 0.000 1.232 142 F CB 0.688 39.678 39.000 -0.018 0.000 1.157 142 F HN -0.285 nan 8.300 nan 0.000 0.564 143 V N 4.150 124.227 119.914 0.271 0.000 2.394 143 V HA 0.193 4.312 4.120 -0.001 0.000 0.282 143 V C 0.086 176.416 176.094 0.395 0.000 1.031 143 V CA -1.277 61.163 62.300 0.234 0.000 0.881 143 V CB 1.353 33.131 31.823 -0.076 0.000 0.982 143 V HN 0.588 nan 8.190 nan 0.000 0.451 144 K N 3.639 124.155 120.400 0.194 0.000 2.412 144 K HA 0.304 4.623 4.320 -0.001 0.000 0.281 144 K C 0.471 176.993 176.600 -0.131 0.000 1.027 144 K CA -0.083 55.988 56.287 -0.361 0.000 0.989 144 K CB 0.670 32.923 32.500 -0.412 0.000 0.935 144 K HN 0.598 nan 8.250 nan 0.000 0.475 145 I N 1.608 122.055 120.570 -0.204 0.000 2.499 145 I HA 0.048 4.218 4.170 -0.001 0.000 0.243 145 I C 0.383 176.388 176.117 -0.187 0.000 1.085 145 I CA 0.453 61.666 61.300 -0.146 0.000 1.422 145 I CB 0.209 38.110 38.000 -0.165 0.000 1.165 145 I HN 0.712 nan 8.210 nan 0.000 0.440 146 D N -1.518 118.735 120.400 -0.246 0.000 2.671 146 D HA 0.211 4.851 4.640 -0.001 0.000 0.273 146 D C -1.166 174.974 176.300 -0.267 0.000 1.264 146 D CA -0.327 53.544 54.000 -0.215 0.000 0.788 146 D CB 1.684 42.382 40.800 -0.170 0.000 1.324 146 D HN -0.219 nan 8.370 nan 0.000 0.424 147 T N 1.628 116.051 114.554 -0.217 0.000 2.780 147 T HA 0.441 4.790 4.350 -0.001 0.000 0.294 147 T C 0.021 174.549 174.700 -0.286 0.000 0.949 147 T CA -0.443 61.515 62.100 -0.236 0.000 1.074 147 T CB 0.257 69.041 68.868 -0.140 0.000 0.910 147 T HN 0.150 nan 8.240 nan 0.000 0.501 148 I N 3.198 123.467 120.570 -0.502 0.000 2.321 148 I HA 0.550 4.719 4.170 -0.001 0.000 0.291 148 I C 0.561 176.481 176.117 -0.329 0.000 0.998 148 I CA -0.914 60.069 61.300 -0.528 0.000 1.227 148 I CB 0.526 37.911 38.000 -1.025 0.000 1.368 148 I HN 0.629 nan 8.210 nan 0.000 0.466 149 A N 5.244 128.025 122.820 -0.064 0.000 2.288 149 A HA 0.912 5.231 4.320 -0.001 0.000 0.328 149 A C -0.153 177.602 177.584 0.285 0.000 1.123 149 A CA -0.603 51.489 52.037 0.092 0.000 0.861 149 A CB 1.313 20.348 19.000 0.058 0.000 1.272 149 A HN 0.793 nan 8.150 nan 0.000 0.490 150 A N -0.036 122.974 122.820 0.315 0.000 2.305 150 A HA 0.546 4.865 4.320 -0.001 0.000 0.322 150 A C 0.022 177.692 177.584 0.142 0.000 1.187 150 A CA -0.466 51.758 52.037 0.311 0.000 0.825 150 A CB 0.328 19.508 19.000 0.301 0.000 1.164 150 A HN 0.713 nan 8.150 nan 0.000 0.498 151 D N 0.814 121.263 120.400 0.082 0.000 2.149 151 D HA -0.012 4.628 4.640 -0.001 0.000 0.201 151 D C -0.001 176.318 176.300 0.031 0.000 0.972 151 D CA 1.489 55.517 54.000 0.047 0.000 0.835 151 D CB 0.288 41.105 40.800 0.029 0.000 0.966 151 D HN 0.746 nan 8.370 nan 0.000 0.476 152 E N 0.408 120.617 120.200 0.014 0.000 2.267 152 E HA 0.263 4.612 4.350 -0.001 0.000 0.248 152 E C -0.745 175.887 176.600 0.054 0.000 0.899 152 E CA -0.348 56.067 56.400 0.025 0.000 0.764 152 E CB 1.587 31.294 29.700 0.012 0.000 1.227 152 E HN -0.013 nan 8.360 nan 0.000 0.421 153 S N 2.337 118.073 115.700 0.061 0.000 2.565 153 S HA 0.412 4.882 4.470 -0.001 0.000 0.276 153 S C 0.005 174.653 174.600 0.080 0.000 1.326 153 S CA -0.822 57.414 58.200 0.060 0.000 1.045 153 S CB 0.212 63.413 63.200 0.002 0.000 0.918 153 S HN 0.419 nan 8.310 nan 0.000 0.505 154 F N 0.610 120.569 119.950 0.014 0.000 2.399 154 F HA 0.825 5.351 4.527 -0.002 0.000 0.328 154 F C 0.275 176.082 175.800 0.011 0.000 1.084 154 F CA -0.595 57.409 58.000 0.006 0.000 1.053 154 F CB 0.997 39.997 39.000 0.000 0.000 1.209 154 F HN 0.811 nan 8.300 nan 0.000 0.502 155 T N -0.782 113.845 114.554 0.121 0.000 2.724 155 T HA 0.317 4.666 4.350 -0.001 0.000 0.274 155 T C 0.418 175.194 174.700 0.127 0.000 0.984 155 T CA -0.680 61.431 62.100 0.018 0.000 1.024 155 T CB 1.411 70.289 68.868 0.017 0.000 1.320 155 T HN 0.766 nan 8.240 nan 0.000 0.555 156 Q N -0.328 119.512 119.800 0.066 0.000 2.230 156 Q HA 0.020 4.359 4.340 -0.001 0.000 0.202 156 Q C 2.362 178.404 176.000 0.071 0.000 0.963 156 Q CA 0.822 56.671 55.803 0.077 0.000 0.866 156 Q CB -0.409 28.354 28.738 0.040 0.000 0.931 156 Q HN 0.534 nan 8.270 nan 0.000 0.452 157 V N 2.023 121.972 119.914 0.058 0.000 2.287 157 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 157 V C 1.686 177.815 176.094 0.058 0.000 1.053 157 V CA 2.080 64.409 62.300 0.047 0.000 1.027 157 V CB -0.506 31.339 31.823 0.036 0.000 0.646 157 V HN 0.349 nan 8.190 nan 0.000 0.447 158 D N -0.114 120.342 120.400 0.092 0.000 2.117 158 D HA -0.109 4.531 4.640 -0.001 0.000 0.198 158 D C 2.111 178.448 176.300 0.061 0.000 0.982 158 D CA 1.350 55.403 54.000 0.088 0.000 0.828 158 D CB -0.140 40.753 40.800 0.155 0.000 0.967 158 D HN 0.416 nan 8.370 nan 0.000 0.464 159 I N 1.402 122.036 120.570 0.108 0.000 2.163 159 I HA -0.196 3.974 4.170 -0.001 0.000 0.243 159 I C 2.676 178.811 176.117 0.030 0.000 1.085 159 I CA 1.496 62.834 61.300 0.063 0.000 1.347 159 I CB -0.559 37.510 38.000 0.116 0.000 1.044 159 I HN 0.010 nan 8.210 nan 0.000 0.408 160 G N 0.288 109.111 108.800 0.037 0.000 2.446 160 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 160 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 160 G C 1.141 176.048 174.900 0.011 0.000 1.168 160 G CA 1.143 46.256 45.100 0.022 0.000 0.771 160 G HN 0.304 nan 8.290 nan 0.000 0.551 161 D N 0.124 120.531 120.400 0.012 0.000 2.340 161 D HA 0.091 4.730 4.640 -0.001 0.000 0.220 161 D C 0.737 177.033 176.300 -0.008 0.000 1.039 161 D CA -0.110 53.892 54.000 0.003 0.000 0.866 161 D CB 0.109 40.914 40.800 0.007 0.000 0.913 161 D HN 0.021 nan 8.370 nan 0.000 0.523 162 R N 0.197 120.687 120.500 -0.016 0.000 3.336 162 R HA -0.181 4.158 4.340 -0.001 0.000 0.260 162 R C -0.459 175.816 176.300 -0.042 0.000 1.032 162 R CA 0.369 56.447 56.100 -0.035 0.000 0.693 162 R CB -2.654 27.627 30.300 -0.031 0.000 1.134 162 R HN 0.339 nan 8.270 nan 0.000 0.433 163 I N 0.551 121.098 120.570 -0.039 0.000 2.321 163 I HA 0.149 4.319 4.170 -0.001 0.000 0.291 163 I C 2.000 178.074 176.117 -0.071 0.000 0.998 163 I CA -0.385 60.892 61.300 -0.038 0.000 1.227 163 I CB 1.504 39.497 38.000 -0.010 0.000 1.368 163 I HN 0.133 nan 8.210 nan 0.000 0.466 164 M N 5.066 124.616 119.600 -0.083 0.000 2.175 164 M HA -0.077 4.403 4.480 -0.001 0.000 0.264 164 M C 0.624 176.848 176.300 -0.127 0.000 1.063 164 M CA 1.429 56.653 55.300 -0.127 0.000 1.119 164 M CB 0.179 32.719 32.600 -0.099 0.000 1.377 164 M HN 0.415 nan 8.290 nan 0.000 0.415 165 K N 1.468 121.831 120.400 -0.062 0.000 3.156 165 K HA -0.189 4.130 4.320 -0.001 0.000 0.266 165 K C -0.712 175.843 176.600 -0.074 0.000 0.966 165 K CA 0.313 56.581 56.287 -0.031 0.000 0.719 165 K CB -2.572 29.959 32.500 0.051 0.000 1.333 165 K HN 0.349 nan 8.250 nan 0.000 0.468 166 L N 1.859 123.026 121.223 -0.092 0.000 2.410 166 L HA 0.095 4.434 4.340 -0.001 0.000 0.273 166 L C 0.475 177.242 176.870 -0.171 0.000 1.144 166 L CA 0.323 55.088 54.840 -0.125 0.000 0.863 166 L CB 0.366 42.377 42.059 -0.081 0.000 1.140 166 L HN 0.127 nan 8.230 nan 0.000 0.463 167 N N 3.105 121.594 118.700 -0.351 0.000 2.498 167 N HA 0.363 5.102 4.740 -0.001 0.000 0.287 167 N C -0.811 174.549 175.510 -0.249 0.000 1.097 167 N CA -0.367 52.422 53.050 -0.435 0.000 0.973 167 N CB 1.396 39.293 38.487 -0.983 0.000 1.153 167 N HN 0.557 nan 8.380 nan 0.000 0.472 168 T N 1.623 116.153 114.554 -0.039 0.000 2.809 168 T HA 0.313 4.662 4.350 -0.001 0.000 0.284 168 T C -0.552 174.273 174.700 0.209 0.000 0.992 168 T CA -0.644 61.529 62.100 0.121 0.000 0.957 168 T CB 1.603 70.522 68.868 0.085 0.000 0.942 168 T HN 0.271 nan 8.240 nan 0.000 0.439 169 E N 2.613 123.017 120.200 0.340 0.000 2.248 169 E HA 0.538 4.888 4.350 -0.001 0.000 0.267 169 E C -0.769 175.974 176.600 0.238 0.000 0.877 169 E CA -0.600 55.975 56.400 0.290 0.000 0.759 169 E CB 2.684 32.603 29.700 0.365 0.000 1.182 169 E HN 0.544 nan 8.360 nan 0.000 0.418 170 I N 2.685 123.362 120.570 0.178 0.000 2.465 170 I HA 0.446 4.615 4.170 -0.001 0.000 0.291 170 I C 0.049 176.229 176.117 0.105 0.000 1.014 170 I CA -0.815 60.590 61.300 0.175 0.000 1.093 170 I CB 1.427 39.554 38.000 0.212 0.000 1.267 170 I HN 0.072 nan 8.210 nan 0.000 0.431 171 R N 3.995 124.529 120.500 0.057 0.000 2.888 171 R HA 0.540 4.879 4.340 -0.001 0.000 0.264 171 R C -1.419 174.805 176.300 -0.128 0.000 1.045 171 R CA -0.801 55.276 56.100 -0.038 0.000 0.962 171 R CB 2.213 32.459 30.300 -0.090 0.000 1.210 171 R HN 0.736 nan 8.270 nan 0.000 0.479 172 D N -0.573 119.679 120.400 -0.247 0.000 2.601 172 D HA 0.459 5.099 4.640 -0.001 0.000 0.230 172 D C -0.512 175.485 176.300 -0.506 0.000 1.106 172 D CA -0.632 53.074 54.000 -0.490 0.000 0.873 172 D CB 2.163 42.573 40.800 -0.650 0.000 1.515 172 D HN 0.225 nan 8.370 nan 0.000 0.468 173 V N -2.610 116.924 119.914 -0.634 0.000 2.914 173 V HA 0.995 5.115 4.120 -0.001 0.000 0.314 173 V C 0.194 175.950 176.094 -0.564 0.000 1.084 173 V CA -0.079 61.814 62.300 -0.678 0.000 0.963 173 V CB 1.082 32.300 31.823 -1.007 0.000 1.025 173 V HN 1.233 nan 8.190 nan 0.000 0.432 174 G N 1.994 110.534 108.800 -0.434 0.000 2.345 174 G HA2 0.408 4.368 3.960 -0.001 0.000 0.310 174 G HA3 0.408 4.368 3.960 -0.001 0.000 0.310 174 G C -3.393 171.386 174.900 -0.203 0.000 1.476 174 G CA -0.310 44.608 45.100 -0.303 0.000 0.978 174 G HN 0.915 nan 8.290 nan 0.000 0.656 175 P HA 0.452 nan 4.420 nan 0.000 0.276 175 P C 0.002 177.230 177.300 -0.121 0.000 1.243 175 P CA -0.214 62.808 63.100 -0.130 0.000 0.768 175 P CB 0.956 32.604 31.700 -0.087 0.000 0.856 176 L N 2.474 123.610 121.223 -0.145 0.000 2.371 176 L HA 0.211 4.550 4.340 -0.001 0.000 0.272 176 L C 1.356 178.185 176.870 -0.068 0.000 1.124 176 L CA -0.020 54.751 54.840 -0.115 0.000 0.816 176 L CB 0.991 42.951 42.059 -0.165 0.000 1.129 176 L HN 0.502 nan 8.230 nan 0.000 0.448 177 S N -0.349 115.326 115.700 -0.042 0.000 2.733 177 S HA 0.278 4.747 4.470 -0.001 0.000 0.247 177 S C 0.199 174.792 174.600 -0.012 0.000 1.043 177 S CA -0.627 57.556 58.200 -0.028 0.000 1.066 177 S CB 0.357 63.540 63.200 -0.029 0.000 1.045 177 S HN 0.547 nan 8.310 nan 0.000 0.586 178 K N 1.066 121.466 120.400 0.001 0.000 2.280 178 K HA 0.500 4.820 4.320 -0.001 0.000 0.234 178 K C 0.232 176.880 176.600 0.080 0.000 1.028 178 K CA -0.902 55.403 56.287 0.031 0.000 0.882 178 K CB 1.189 33.697 32.500 0.013 0.000 1.194 178 K HN -0.147 nan 8.250 nan 0.000 0.458 179 K N 0.138 120.626 120.400 0.147 0.000 2.074 179 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 179 K C 0.979 177.695 176.600 0.193 0.000 1.048 179 K CA 1.691 58.119 56.287 0.236 0.000 0.926 179 K CB 0.011 32.729 32.500 0.362 0.000 0.713 179 K HN 0.715 nan 8.250 nan 0.000 0.444 180 G N -1.076 107.824 108.800 0.167 0.000 2.731 180 G HA2 0.531 4.490 3.960 -0.001 0.000 0.309 180 G HA3 0.531 4.490 3.960 -0.001 0.000 0.309 180 G C -1.563 173.236 174.900 -0.169 0.000 1.273 180 G CA -0.772 44.080 45.100 -0.414 0.000 0.798 180 G HN 0.141 nan 8.290 nan 0.000 0.509 181 F N -2.382 117.170 119.950 -0.664 0.000 2.713 181 F HA 0.794 5.320 4.527 -0.001 0.000 0.311 181 F C -1.981 173.561 175.800 -0.431 0.000 1.141 181 F CA -2.114 55.671 58.000 -0.357 0.000 0.939 181 F CB 1.012 39.930 39.000 -0.135 0.000 1.325 181 F HN 0.481 nan 8.300 nan 0.000 0.453 182 Y N 1.537 121.922 120.300 0.142 0.000 2.420 182 Y HA 0.760 5.309 4.550 -0.001 0.000 0.334 182 Y C -0.349 175.781 175.900 0.383 0.000 1.094 182 Y CA -0.953 57.258 58.100 0.184 0.000 1.126 182 Y CB 1.858 40.522 38.460 0.339 0.000 1.217 182 Y HN 0.513 nan 8.280 nan 0.000 0.462 183 L N 2.306 123.733 121.223 0.339 0.000 2.330 183 L HA 0.938 5.278 4.340 -0.001 0.000 0.271 183 L C -0.430 176.374 176.870 -0.110 0.000 1.013 183 L CA -0.925 54.015 54.840 0.166 0.000 0.816 183 L CB 1.846 43.860 42.059 -0.075 0.000 1.287 183 L HN 0.760 nan 8.230 nan 0.000 0.435 184 A N 1.636 124.249 122.820 -0.345 0.000 2.556 184 A HA 0.883 5.202 4.320 -0.001 0.000 0.294 184 A C -1.670 175.447 177.584 -0.780 0.000 1.091 184 A CA -0.393 51.307 52.037 -0.560 0.000 0.704 184 A CB 1.357 19.943 19.000 -0.690 0.000 1.300 184 A HN 0.451 nan 8.150 nan 0.000 0.406 185 F N 0.416 120.194 119.950 -0.287 0.000 2.518 185 F HA 0.563 5.089 4.527 -0.001 0.000 0.323 185 F C 0.193 175.819 175.800 -0.291 0.000 1.129 185 F CA -0.268 57.612 58.000 -0.201 0.000 0.920 185 F CB 2.382 41.150 39.000 -0.387 0.000 1.160 185 F HN 0.634 nan 8.300 nan 0.000 0.440 186 Q N 3.043 122.769 119.800 -0.125 0.000 2.348 186 Q HA 0.283 4.622 4.340 -0.001 0.000 0.265 186 Q C -1.593 174.468 176.000 0.101 0.000 0.998 186 Q CA -0.742 54.801 55.803 -0.433 0.000 0.831 186 Q CB 1.668 29.880 28.738 -0.875 0.000 1.251 186 Q HN 0.755 nan 8.270 nan 0.000 0.456 187 D N 2.418 122.905 120.400 0.145 0.000 2.225 187 D HA 0.200 4.839 4.640 -0.001 0.000 0.248 187 D C 0.331 176.607 176.300 -0.040 0.000 1.096 187 D CA -0.524 53.473 54.000 -0.004 0.000 0.863 187 D CB 1.536 42.067 40.800 -0.449 0.000 1.156 187 D HN 0.336 nan 8.370 nan 0.000 0.450 188 V N 1.231 121.144 119.914 -0.000 0.000 3.176 188 V HA 0.629 4.749 4.120 -0.001 0.000 0.332 188 V C 0.846 176.936 176.094 -0.006 0.000 1.414 188 V CA 0.168 62.476 62.300 0.013 0.000 1.133 188 V CB -0.002 31.849 31.823 0.047 0.000 1.088 188 V HN 0.829 nan 8.190 nan 0.000 0.473 189 G N -0.339 108.435 108.800 -0.044 0.000 2.245 189 G HA2 0.332 4.291 3.960 -0.001 0.000 0.116 189 G HA3 0.332 4.291 3.960 -0.001 0.000 0.116 189 G C -0.003 174.870 174.900 -0.044 0.000 1.054 189 G CA 0.055 45.126 45.100 -0.048 0.000 0.728 189 G HN 1.349 nan 8.290 nan 0.000 0.483 190 A N -0.970 121.814 122.820 -0.060 0.000 2.261 190 A HA 0.822 5.142 4.320 -0.001 0.000 0.323 190 A C 0.380 177.922 177.584 -0.069 0.000 1.107 190 A CA -0.136 51.883 52.037 -0.030 0.000 0.883 190 A CB 1.650 20.673 19.000 0.037 0.000 1.251 190 A HN 1.460 nan 8.150 nan 0.000 0.502 191 c N 1.536 120.120 118.600 -0.027 0.000 2.317 191 c HA 0.700 5.270 4.570 -0.001 0.000 0.306 191 c C -0.834 173.297 174.090 0.069 0.000 1.087 191 c CA -0.342 55.978 56.329 -0.015 0.000 1.529 191 c CB -1.814 40.681 42.510 -0.026 0.000 1.880 191 c HN 0.697 nan 8.230 nan 0.000 0.417 192 I N 4.918 125.515 120.570 0.045 0.000 2.619 192 I HA 0.789 4.959 4.170 -0.001 0.000 0.292 192 I C -0.502 175.710 176.117 0.159 0.000 1.100 192 I CA -0.441 60.940 61.300 0.134 0.000 1.043 192 I CB 1.970 39.992 38.000 0.038 0.000 1.239 192 I HN 0.660 nan 8.210 nan 0.000 0.420 193 A N 7.912 130.869 122.820 0.229 0.000 2.291 193 A HA 0.673 4.992 4.320 -0.001 0.000 0.311 193 A C -1.068 176.635 177.584 0.198 0.000 1.224 193 A CA -0.565 51.590 52.037 0.196 0.000 0.821 193 A CB 0.476 19.549 19.000 0.121 0.000 1.172 193 A HN 0.724 nan 8.150 nan 0.000 0.494 194 L N 4.318 125.632 121.223 0.151 0.000 2.363 194 L HA 0.121 4.460 4.340 -0.001 0.000 0.286 194 L C 1.009 177.913 176.870 0.056 0.000 1.106 194 L CA -0.430 54.431 54.840 0.035 0.000 0.859 194 L CB 0.742 42.662 42.059 -0.231 0.000 1.223 194 L HN 0.644 nan 8.230 nan 0.000 0.446 195 V N 1.522 121.493 119.914 0.095 0.000 2.407 195 V HA -0.063 4.057 4.120 -0.001 0.000 0.245 195 V C 1.031 177.151 176.094 0.042 0.000 1.041 195 V CA 1.366 63.694 62.300 0.048 0.000 1.040 195 V CB 0.185 32.033 31.823 0.043 0.000 0.671 195 V HN 0.891 nan 8.190 nan 0.000 0.455 196 S N -1.636 114.120 115.700 0.092 0.000 2.570 196 S HA 0.706 5.176 4.470 -0.001 0.000 0.270 196 S C -1.349 173.363 174.600 0.186 0.000 1.149 196 S CA -0.646 57.620 58.200 0.110 0.000 0.837 196 S CB 2.359 65.612 63.200 0.089 0.000 1.124 196 S HN -0.069 nan 8.310 nan 0.000 0.465 197 V N 1.764 121.822 119.914 0.241 0.000 2.525 197 V HA 0.686 4.806 4.120 -0.001 0.000 0.299 197 V C -0.284 175.990 176.094 0.299 0.000 1.034 197 V CA -0.568 61.927 62.300 0.325 0.000 0.863 197 V CB 1.621 33.730 31.823 0.476 0.000 0.999 197 V HN 0.992 nan 8.190 nan 0.000 0.423 198 R N 3.439 124.114 120.500 0.292 0.000 2.513 198 R HA 0.816 5.155 4.340 -0.001 0.000 0.301 198 R C -1.945 174.577 176.300 0.370 0.000 0.968 198 R CA -0.400 55.875 56.100 0.292 0.000 0.872 198 R CB 2.154 32.596 30.300 0.237 0.000 1.177 198 R HN 0.528 nan 8.270 nan 0.000 0.444 199 V N 6.280 126.392 119.914 0.329 0.000 2.448 199 V HA 0.617 4.736 4.120 -0.001 0.000 0.295 199 V C -0.720 175.580 176.094 0.342 0.000 1.025 199 V CA -0.525 61.946 62.300 0.284 0.000 0.859 199 V CB 1.120 33.078 31.823 0.225 0.000 0.988 199 V HN 0.724 nan 8.190 nan 0.000 0.431 200 F N 3.783 123.839 119.950 0.176 0.000 2.685 200 F HA 0.886 5.412 4.527 -0.001 0.000 0.315 200 F C -1.188 174.766 175.800 0.256 0.000 1.126 200 F CA -1.491 56.581 58.000 0.120 0.000 0.950 200 F CB 1.584 40.592 39.000 0.014 0.000 1.360 200 F HN 0.516 nan 8.300 nan 0.000 0.469 201 Y N -0.537 119.954 120.300 0.318 0.000 2.562 201 Y HA 0.772 5.322 4.550 -0.001 0.000 0.343 201 Y C -1.188 174.906 175.900 0.323 0.000 1.025 201 Y CA -1.816 56.439 58.100 0.259 0.000 1.082 201 Y CB 1.388 39.934 38.460 0.144 0.000 1.264 201 Y HN 0.620 nan 8.280 nan 0.000 0.478 202 K N 2.029 122.698 120.400 0.448 0.000 2.130 202 K HA 0.433 4.752 4.320 -0.001 0.000 0.268 202 K C -0.386 176.381 176.600 0.278 0.000 0.983 202 K CA -0.972 55.463 56.287 0.246 0.000 0.893 202 K CB 1.643 34.212 32.500 0.114 0.000 1.066 202 K HN 0.655 nan 8.250 nan 0.000 0.450 203 R N 0.000 120.594 120.500 0.157 0.000 2.786 203 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 203 R CA 0.000 56.193 56.100 0.155 0.000 0.921 203 R CB 0.000 30.347 30.300 0.078 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535