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 1jdv_1_F DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKGG IWITKEELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.520 175.510 0.017 0.000 1.280 2 N CA 0.000 53.059 53.050 0.015 0.000 0.885 2 N CB 0.000 38.491 38.487 0.006 0.000 1.341 3 P HA 0.038 nan 4.420 nan 0.000 0.264 3 P C 0.880 178.186 177.300 0.011 0.000 1.183 3 P CA -0.229 62.892 63.100 0.035 0.000 0.763 3 P CB 0.584 32.301 31.700 0.028 0.000 0.807 4 V N -1.082 118.832 119.914 0.000 0.000 3.427 4 V HA 0.209 4.329 4.120 -0.000 0.000 0.305 4 V C 0.582 176.490 176.094 -0.309 0.000 1.412 4 V CA 0.636 62.849 62.300 -0.146 0.000 1.086 4 V CB -0.800 30.899 31.823 -0.208 0.000 0.964 4 V HN 0.515 nan 8.190 nan 0.000 0.439 5 H N 0.290 119.351 119.070 -0.014 0.000 2.326 5 H HA 0.508 5.064 4.556 -0.000 0.000 0.272 5 H C 0.668 175.999 175.328 0.006 0.000 0.949 5 H CA 0.217 56.266 56.048 0.001 0.000 1.175 5 H CB 0.581 30.299 29.762 -0.074 0.000 1.462 5 H HN 0.293 nan 8.280 nan 0.000 0.514 6 I N 3.097 123.721 120.570 0.090 0.000 2.282 6 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 6 I C -0.538 175.593 176.117 0.024 0.000 1.090 6 I CA -0.073 61.250 61.300 0.038 0.000 1.231 6 I CB 0.786 38.776 38.000 -0.017 0.000 1.434 6 I HN 0.121 nan 8.210 nan 0.000 0.487 7 L N 6.878 128.115 121.223 0.022 0.000 2.423 7 L HA 0.424 4.764 4.340 -0.000 0.000 0.249 7 L C 0.668 177.537 176.870 -0.001 0.000 1.276 7 L CA -0.151 54.693 54.840 0.006 0.000 1.199 7 L CB -0.394 41.666 42.059 0.003 0.000 1.407 7 L HN 0.593 nan 8.230 nan 0.000 0.410 8 A N 2.054 124.872 122.820 -0.002 0.000 2.330 8 A HA 0.729 5.049 4.320 -0.000 0.000 0.329 8 A C -0.131 177.450 177.584 -0.005 0.000 1.135 8 A CA -0.716 51.317 52.037 -0.007 0.000 0.817 8 A CB 1.326 20.320 19.000 -0.009 0.000 1.269 8 A HN 0.451 nan 8.150 nan 0.000 0.469 9 K N 0.407 120.804 120.400 -0.006 0.000 2.209 9 K HA 0.317 4.637 4.320 -0.000 0.000 0.238 9 K C -0.131 176.467 176.600 -0.003 0.000 1.028 9 K CA -0.775 55.510 56.287 -0.004 0.000 0.935 9 K CB 0.775 33.273 32.500 -0.004 0.000 1.162 9 K HN 0.657 nan 8.250 nan 0.000 0.485 10 K N 0.556 120.955 120.400 -0.002 0.000 2.419 10 K HA -0.049 4.271 4.320 -0.000 0.000 0.282 10 K C 0.460 177.058 176.600 -0.003 0.000 1.056 10 K CA 1.101 57.387 56.287 -0.001 0.000 1.035 10 K CB -0.309 32.191 32.500 0.000 0.000 0.921 10 K HN 0.792 nan 8.250 nan 0.000 0.472 11 G N 3.564 112.361 108.800 -0.005 0.000 2.175 11 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 11 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 11 G C 0.574 175.471 174.900 -0.006 0.000 0.982 11 G CA 0.344 45.441 45.100 -0.006 0.000 0.641 11 G HN 0.768 nan 8.290 nan 0.000 0.527 12 E N -0.547 119.649 120.200 -0.006 0.000 2.358 12 E HA 0.209 4.559 4.350 -0.000 0.000 0.195 12 E C 0.638 177.235 176.600 -0.005 0.000 1.010 12 E CA 0.695 57.092 56.400 -0.005 0.000 0.856 12 E CB 0.440 30.136 29.700 -0.007 0.000 0.795 12 E HN 0.384 nan 8.360 nan 0.000 0.504 13 V N 1.581 121.488 119.914 -0.012 0.000 2.398 13 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 13 V C 0.190 176.265 176.094 -0.032 0.000 1.026 13 V CA -0.733 61.557 62.300 -0.017 0.000 0.868 13 V CB 1.325 33.135 31.823 -0.021 0.000 0.982 13 V HN 0.106 nan 8.190 nan 0.000 0.443 14 A N 3.297 126.096 122.820 -0.035 0.000 2.313 14 A HA 0.401 4.721 4.320 -0.000 0.000 0.261 14 A C 1.045 178.568 177.584 -0.102 0.000 1.090 14 A CA -0.188 51.818 52.037 -0.052 0.000 0.807 14 A CB 0.244 19.222 19.000 -0.037 0.000 1.055 14 A HN 0.924 nan 8.150 nan 0.000 0.492 15 E N -0.249 119.885 120.200 -0.109 0.000 2.106 15 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 15 E C 0.092 176.545 176.600 -0.245 0.000 0.984 15 E CA 0.820 57.121 56.400 -0.165 0.000 0.806 15 E CB 0.074 29.706 29.700 -0.114 0.000 0.750 15 E HN 0.485 nan 8.360 nan 0.000 0.458 16 R N 0.385 120.780 120.500 -0.175 0.000 2.265 16 R HA 0.300 4.640 4.340 -0.000 0.000 0.319 16 R C -1.196 175.015 176.300 -0.149 0.000 1.006 16 R CA -0.203 55.789 56.100 -0.180 0.000 0.880 16 R CB 1.588 31.826 30.300 -0.103 0.000 1.077 16 R HN -0.165 nan 8.270 nan 0.000 0.454 17 V N 4.567 124.379 119.914 -0.170 0.000 2.638 17 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 17 V C -0.671 175.460 176.094 0.062 0.000 1.052 17 V CA -0.914 61.365 62.300 -0.035 0.000 0.885 17 V CB 2.008 33.845 31.823 0.023 0.000 0.999 17 V HN 0.614 nan 8.190 nan 0.000 0.424 18 L N 6.358 127.621 121.223 0.067 0.000 2.264 18 L HA 0.720 5.060 4.340 -0.000 0.000 0.289 18 L C -0.318 176.643 176.870 0.151 0.000 1.044 18 L CA -0.476 54.420 54.840 0.093 0.000 0.807 18 L CB 1.315 43.395 42.059 0.035 0.000 1.192 18 L HN 0.692 nan 8.230 nan 0.000 0.425 19 V N 4.444 124.480 119.914 0.203 0.000 2.513 19 V HA 0.805 4.925 4.120 -0.000 0.000 0.299 19 V C -0.363 175.864 176.094 0.222 0.000 1.035 19 V CA -0.488 61.947 62.300 0.226 0.000 0.889 19 V CB 1.502 33.486 31.823 0.269 0.000 0.988 19 V HN 0.576 nan 8.190 nan 0.000 0.440 20 V N 1.565 121.517 119.914 0.063 0.000 2.962 20 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 20 V C 0.905 176.651 176.094 -0.580 0.000 1.099 20 V CA 0.214 62.442 62.300 -0.120 0.000 0.971 20 V CB 1.435 33.243 31.823 -0.025 0.000 1.028 20 V HN 1.019 nan 8.190 nan 0.000 0.430 21 G N 0.793 109.182 108.800 -0.684 0.000 2.430 21 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 21 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 21 G C 0.332 175.059 174.900 -0.289 0.000 1.146 21 G CA 0.862 45.540 45.100 -0.703 0.000 0.793 21 G HN 0.842 nan 8.290 nan 0.000 0.537 22 D N 0.523 120.809 120.400 -0.191 0.000 2.313 22 D HA 0.242 4.882 4.640 -0.000 0.000 0.239 22 D C -0.980 175.277 176.300 -0.071 0.000 1.142 22 D CA -2.566 51.364 54.000 -0.116 0.000 0.847 22 D CB 1.997 42.741 40.800 -0.093 0.000 1.082 22 D HN 0.023 nan 8.370 nan 0.000 0.480 23 P HA -0.079 nan 4.420 nan 0.000 0.220 23 P C 1.272 178.588 177.300 0.027 0.000 1.148 23 P CA 0.707 63.807 63.100 -0.001 0.000 0.803 23 P CB 0.244 31.925 31.700 -0.032 0.000 0.782 24 G N 0.233 109.028 108.800 -0.007 0.000 2.422 24 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 24 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 24 G C 1.891 176.787 174.900 -0.005 0.000 1.140 24 G CA 0.269 45.367 45.100 -0.002 0.000 0.775 24 G HN 0.257 nan 8.290 nan 0.000 0.545 25 R N 0.176 120.667 120.500 -0.014 0.000 2.119 25 R HA 0.203 4.543 4.340 -0.000 0.000 0.222 25 R C 2.841 179.141 176.300 0.001 0.000 1.088 25 R CA 1.054 57.147 56.100 -0.013 0.000 0.984 25 R CB -0.208 30.074 30.300 -0.030 0.000 0.884 25 R HN 0.263 nan 8.270 nan 0.000 0.447 26 A N 1.113 123.950 122.820 0.028 0.000 1.877 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 26 A C 2.146 179.693 177.584 -0.062 0.000 1.186 26 A CA 1.458 53.535 52.037 0.068 0.000 0.620 26 A CB -0.530 18.580 19.000 0.184 0.000 0.822 26 A HN 0.342 nan 8.150 nan 0.000 0.443 27 R N -0.848 119.634 120.500 -0.030 0.000 2.070 27 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 27 R C 2.114 178.254 176.300 -0.267 0.000 1.137 27 R CA 1.777 57.728 56.100 -0.249 0.000 0.945 27 R CB -0.510 29.801 30.300 0.018 0.000 0.845 27 R HN 0.430 nan 8.270 nan 0.000 0.430 28 L N 1.124 122.278 121.223 -0.115 0.000 2.013 28 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 28 L C 1.991 178.808 176.870 -0.089 0.000 1.073 28 L CA 1.758 56.550 54.840 -0.080 0.000 0.753 28 L CB -0.368 41.672 42.059 -0.030 0.000 0.890 28 L HN 0.281 nan 8.230 nan 0.000 0.432 29 L N -0.691 120.484 121.223 -0.080 0.000 2.201 29 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 29 L C 2.607 179.410 176.870 -0.112 0.000 1.105 29 L CA 1.100 55.907 54.840 -0.056 0.000 0.775 29 L CB -0.756 41.303 42.059 -0.001 0.000 0.913 29 L HN 0.521 nan 8.230 nan 0.000 0.440 30 S N -0.982 114.572 115.700 -0.243 0.000 2.440 30 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 30 S C 1.929 176.432 174.600 -0.163 0.000 1.010 30 S CA 1.449 59.473 58.200 -0.293 0.000 0.972 30 S CB -0.972 61.752 63.200 -0.792 0.000 0.774 30 S HN 0.591 nan 8.310 nan 0.000 0.501 31 T N -0.221 114.253 114.554 -0.133 0.000 3.163 31 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 31 T C 1.370 176.061 174.700 -0.015 0.000 1.156 31 T CA 0.414 62.476 62.100 -0.064 0.000 1.072 31 T CB -0.606 68.231 68.868 -0.053 0.000 0.937 31 T HN 0.459 nan 8.240 nan 0.000 0.528 32 L N -0.096 121.127 121.223 -0.000 0.000 2.567 32 L HA 0.415 4.755 4.340 -0.000 0.000 0.225 32 L C 0.688 177.637 176.870 0.131 0.000 1.119 32 L CA -0.016 54.863 54.840 0.065 0.000 0.871 32 L CB -0.111 41.983 42.059 0.058 0.000 1.036 32 L HN 0.270 nan 8.230 nan 0.000 0.459 33 L N -0.493 120.776 121.223 0.078 0.000 2.358 33 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 33 L C -0.106 176.799 176.870 0.058 0.000 1.032 33 L CA -0.715 54.187 54.840 0.104 0.000 0.805 33 L CB 1.036 43.140 42.059 0.075 0.000 1.253 33 L HN 0.046 nan 8.230 nan 0.000 0.452 34 Q N 1.314 121.145 119.800 0.052 0.000 2.274 34 Q HA 0.227 4.567 4.340 -0.000 0.000 0.256 34 Q C -0.632 175.386 176.000 0.031 0.000 0.927 34 Q CA -0.603 55.215 55.803 0.025 0.000 0.939 34 Q CB 0.619 29.362 28.738 0.008 0.000 1.201 34 Q HN 0.411 nan 8.270 nan 0.000 0.426 35 N N 1.216 119.932 118.700 0.026 0.000 2.688 35 N HA -0.123 4.617 4.740 -0.000 0.000 0.258 35 N C -2.592 172.949 175.510 0.051 0.000 1.016 35 N CA 0.309 53.379 53.050 0.032 0.000 0.747 35 N CB -1.080 37.423 38.487 0.026 0.000 0.895 35 N HN 0.479 nan 8.380 nan 0.000 0.543 36 P HA 0.060 nan 4.420 nan 0.000 0.267 36 P C -0.002 177.383 177.300 0.142 0.000 1.205 36 P CA 0.365 63.527 63.100 0.104 0.000 0.765 36 P CB 0.528 32.272 31.700 0.072 0.000 0.828 37 K N 2.613 123.106 120.400 0.156 0.000 2.345 37 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 37 K C -1.041 175.611 176.600 0.087 0.000 0.934 37 K CA -1.184 55.170 56.287 0.112 0.000 0.801 37 K CB 1.258 33.793 32.500 0.057 0.000 1.137 37 K HN 0.124 nan 8.250 nan 0.000 0.424 38 L N 4.024 125.250 121.223 0.005 0.000 2.385 38 L HA 0.134 4.474 4.340 -0.000 0.000 0.281 38 L C 0.839 177.619 176.870 -0.149 0.000 1.106 38 L CA 0.660 55.355 54.840 -0.241 0.000 0.856 38 L CB 0.800 42.702 42.059 -0.261 0.000 1.186 38 L HN 0.982 nan 8.230 nan 0.000 0.453 39 T N 0.843 115.308 114.554 -0.149 0.000 3.044 39 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 39 T C 0.588 175.243 174.700 -0.076 0.000 1.081 39 T CA 0.223 62.276 62.100 -0.079 0.000 1.040 39 T CB -0.313 68.529 68.868 -0.042 0.000 0.962 39 T HN 0.565 nan 8.240 nan 0.000 0.506 40 N N 0.595 119.226 118.700 -0.115 0.000 2.446 40 N HA 0.283 5.023 4.740 -0.000 0.000 0.272 40 N C -0.578 174.884 175.510 -0.079 0.000 1.127 40 N CA -0.592 52.419 53.050 -0.066 0.000 0.896 40 N CB 1.698 40.173 38.487 -0.019 0.000 1.658 40 N HN 0.303 nan 8.380 nan 0.000 0.483 41 E N 0.525 120.705 120.200 -0.033 0.000 2.712 41 E HA 0.154 4.504 4.350 -0.000 0.000 0.221 41 E C -0.698 175.913 176.600 0.018 0.000 0.943 41 E CA -0.499 55.886 56.400 -0.024 0.000 1.259 41 E CB -0.128 29.543 29.700 -0.048 0.000 1.167 41 E HN 0.419 nan 8.360 nan 0.000 0.569 42 N N 2.196 120.926 118.700 0.049 0.000 2.454 42 N HA 0.010 4.749 4.740 -0.000 0.000 0.260 42 N C -0.050 175.543 175.510 0.139 0.000 1.218 42 N CA 0.407 53.499 53.050 0.071 0.000 0.904 42 N CB 0.294 38.822 38.487 0.069 0.000 1.065 42 N HN 0.246 nan 8.380 nan 0.000 0.462 43 R N 2.222 122.774 120.500 0.087 0.000 3.863 43 R HA -0.220 4.120 4.340 -0.000 0.000 0.313 43 R C 0.926 177.148 176.300 -0.130 0.000 1.202 43 R CA 0.760 56.901 56.100 0.069 0.000 0.852 43 R CB -2.012 28.457 30.300 0.281 0.000 1.292 43 R HN 1.025 nan 8.270 nan 0.000 0.519 44 G N -0.848 107.888 108.800 -0.106 0.000 2.184 44 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 44 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 44 G C 0.130 174.891 174.900 -0.231 0.000 0.975 44 G CA 0.389 45.370 45.100 -0.199 0.000 0.642 44 G HN 0.333 nan 8.290 nan 0.000 0.536 45 F N 1.981 121.928 119.950 -0.005 0.000 2.566 45 F HA 0.474 5.001 4.527 -0.000 0.000 0.349 45 F C 1.307 177.090 175.800 -0.029 0.000 1.245 45 F CA -0.569 57.426 58.000 -0.009 0.000 1.169 45 F CB 0.302 39.306 39.000 0.006 0.000 1.470 45 F HN -0.019 nan 8.300 nan 0.000 0.634 46 L N 3.757 125.036 121.223 0.093 0.000 2.416 46 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 46 L C -0.216 176.652 176.870 -0.004 0.000 1.161 46 L CA -0.516 54.317 54.840 -0.012 0.000 0.845 46 L CB 0.537 42.608 42.059 0.019 0.000 1.119 46 L HN 0.157 nan 8.230 nan 0.000 0.464 47 V N 3.551 123.369 119.914 -0.159 0.000 2.525 47 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 47 V C -0.865 175.097 176.094 -0.219 0.000 1.034 47 V CA -0.669 61.589 62.300 -0.071 0.000 0.863 47 V CB 1.544 33.355 31.823 -0.020 0.000 0.999 47 V HN 0.412 nan 8.190 nan 0.000 0.423 48 Y N 1.547 121.865 120.300 0.031 0.000 2.487 48 Y HA 0.761 5.311 4.550 -0.000 0.000 0.337 48 Y C 0.595 176.506 175.900 0.019 0.000 1.076 48 Y CA -0.687 57.428 58.100 0.024 0.000 1.115 48 Y CB 2.491 40.965 38.460 0.024 0.000 1.235 48 Y HN 0.531 nan 8.280 nan 0.000 0.468 49 T N 1.411 116.067 114.554 0.169 0.000 2.928 49 T HA 0.722 5.072 4.350 -0.000 0.000 0.296 49 T C -0.144 174.611 174.700 0.092 0.000 1.000 49 T CA -0.702 61.457 62.100 0.098 0.000 0.989 49 T CB 1.536 70.434 68.868 0.051 0.000 1.005 49 T HN 0.991 nan 8.240 nan 0.000 0.442 50 G N 2.057 110.902 108.800 0.076 0.000 2.677 50 G HA2 0.685 4.645 3.960 -0.000 0.000 0.283 50 G HA3 0.685 4.645 3.960 -0.000 0.000 0.283 50 G C -1.863 173.074 174.900 0.062 0.000 1.221 50 G CA -0.767 44.373 45.100 0.067 0.000 0.851 50 G HN 0.560 nan 8.290 nan 0.000 0.504 51 K N -0.749 119.692 120.400 0.067 0.000 2.375 51 K HA 0.579 4.899 4.320 -0.000 0.000 0.249 51 K C -2.133 174.543 176.600 0.127 0.000 0.942 51 K CA -0.710 55.621 56.287 0.074 0.000 0.806 51 K CB 2.906 35.426 32.500 0.034 0.000 1.227 51 K HN 0.488 nan 8.250 nan 0.000 0.430 52 Y N 1.803 122.092 120.300 -0.020 0.000 2.386 52 Y HA 0.171 4.721 4.550 -0.000 0.000 0.334 52 Y C -0.660 175.223 175.900 -0.029 0.000 1.002 52 Y CA -0.665 57.419 58.100 -0.027 0.000 1.068 52 Y CB 1.192 39.632 38.460 -0.033 0.000 1.203 52 Y HN 0.770 nan 8.280 nan 0.000 0.443 53 N N 3.853 122.269 118.700 -0.473 0.000 2.721 53 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 53 N C 0.727 176.167 175.510 -0.116 0.000 1.072 53 N CA 1.846 54.713 53.050 -0.304 0.000 0.710 53 N CB -1.169 37.167 38.487 -0.250 0.000 0.993 53 N HN 1.407 nan 8.380 nan 0.000 0.547 54 G N -1.438 107.311 108.800 -0.086 0.000 2.179 54 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 54 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 54 G C -0.221 174.674 174.900 -0.009 0.000 1.010 54 G CA 0.661 45.738 45.100 -0.039 0.000 0.736 54 G HN 0.591 nan 8.290 nan 0.000 0.513 55 E N 0.053 120.265 120.200 0.019 0.000 2.222 55 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 55 E C 0.221 176.849 176.600 0.046 0.000 0.884 55 E CA -0.353 56.067 56.400 0.034 0.000 0.764 55 E CB 1.057 30.788 29.700 0.050 0.000 1.169 55 E HN 0.083 nan 8.360 nan 0.000 0.413 56 T N 2.623 117.192 114.554 0.025 0.000 2.851 56 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 56 T C -0.306 174.404 174.700 0.017 0.000 0.977 56 T CA -0.234 61.879 62.100 0.023 0.000 1.126 56 T CB 0.228 69.101 68.868 0.008 0.000 0.916 56 T HN 0.385 nan 8.240 nan 0.000 0.529 57 V N 0.205 120.134 119.914 0.024 0.000 3.232 57 V HA 0.918 5.038 4.120 -0.000 0.000 0.303 57 V C -0.719 175.387 176.094 0.020 0.000 1.311 57 V CA -0.975 61.329 62.300 0.007 0.000 1.061 57 V CB 2.301 34.124 31.823 0.001 0.000 1.085 57 V HN 0.743 nan 8.190 nan 0.000 0.447 58 S N 0.945 116.653 115.700 0.013 0.000 2.570 58 S HA 0.834 5.304 4.470 -0.000 0.000 0.286 58 S C -0.860 173.778 174.600 0.063 0.000 1.099 58 S CA -0.566 57.662 58.200 0.046 0.000 0.913 58 S CB 1.623 64.841 63.200 0.032 0.000 1.085 58 S HN 0.755 nan 8.310 nan 0.000 0.480 59 I N 2.007 122.645 120.570 0.114 0.000 2.418 59 I HA 0.662 4.831 4.170 -0.000 0.000 0.287 59 I C -0.215 176.004 176.117 0.170 0.000 1.008 59 I CA -0.529 60.848 61.300 0.129 0.000 1.104 59 I CB 1.563 39.634 38.000 0.118 0.000 1.264 59 I HN 0.695 nan 8.210 nan 0.000 0.438 60 A N 4.066 126.973 122.820 0.143 0.000 2.413 60 A HA 0.829 5.149 4.320 -0.000 0.000 0.307 60 A C -0.422 177.239 177.584 0.128 0.000 1.087 60 A CA -0.537 51.581 52.037 0.136 0.000 0.750 60 A CB 1.551 20.617 19.000 0.110 0.000 1.296 60 A HN 0.559 nan 8.150 nan 0.000 0.423 61 T N 1.249 115.891 114.554 0.147 0.000 2.806 61 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 61 T C 0.555 175.415 174.700 0.265 0.000 0.966 61 T CA 0.254 62.434 62.100 0.133 0.000 1.060 61 T CB 0.452 69.412 68.868 0.154 0.000 0.927 61 T HN 0.838 nan 8.240 nan 0.000 0.485 62 H N 0.471 119.660 119.070 0.198 0.000 2.755 62 H HA 0.547 5.103 4.556 -0.000 0.000 0.273 62 H C 0.990 176.492 175.328 0.290 0.000 1.055 62 H CA -0.188 55.958 56.048 0.164 0.000 1.191 62 H CB -0.237 29.520 29.762 -0.008 0.000 1.536 62 H HN 0.934 nan 8.280 nan 0.000 0.529 63 G N 0.795 109.751 108.800 0.261 0.000 2.698 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 63 G C -0.478 174.548 174.900 0.210 0.000 1.352 63 G CA -0.176 45.036 45.100 0.186 0.000 0.879 63 G HN 0.413 nan 8.290 nan 0.000 0.567 64 I N 2.042 122.675 120.570 0.104 0.000 2.336 64 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 64 I C 0.953 177.103 176.117 0.055 0.000 0.991 64 I CA 0.590 61.930 61.300 0.067 0.000 1.227 64 I CB 0.828 38.819 38.000 -0.015 0.000 1.366 64 I HN 2.007 nan 8.210 nan 0.000 0.466 65 G N 3.796 112.614 108.800 0.030 0.000 2.663 65 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.686 65 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.686 65 G C 0.518 175.386 174.900 -0.055 0.000 1.246 65 G CA -0.454 44.640 45.100 -0.009 0.000 0.795 65 G HN 0.920 nan 8.290 nan 0.000 0.627 66 G N 0.372 109.128 108.800 -0.074 0.000 2.459 66 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 66 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 66 G C 0.149 174.979 174.900 -0.117 0.000 1.183 66 G CA 2.121 47.144 45.100 -0.129 0.000 0.776 66 G HN 0.707 nan 8.290 nan 0.000 0.552 67 P HA -0.060 nan 4.420 nan 0.000 0.218 67 P C 2.224 179.488 177.300 -0.060 0.000 1.148 67 P CA 1.670 64.742 63.100 -0.048 0.000 0.822 67 P CB 0.000 31.692 31.700 -0.014 0.000 0.784 68 S N -1.077 114.603 115.700 -0.033 0.000 2.345 68 S HA -0.077 4.393 4.470 -0.000 0.000 0.219 68 S C 1.830 176.375 174.600 -0.092 0.000 1.031 68 S CA 0.610 58.806 58.200 -0.006 0.000 0.984 68 S CB -0.932 62.346 63.200 0.129 0.000 0.874 68 S HN -0.001 nan 8.310 nan 0.000 0.451 69 I N 1.148 121.649 120.570 -0.116 0.000 2.493 69 I HA -0.087 4.083 4.170 -0.000 0.000 0.254 69 I C 2.248 178.217 176.117 -0.247 0.000 1.160 69 I CA 1.089 62.252 61.300 -0.230 0.000 1.445 69 I CB -0.406 37.327 38.000 -0.446 0.000 1.086 69 I HN 0.402 nan 8.210 nan 0.000 0.433 70 A N 1.146 123.852 122.820 -0.191 0.000 1.873 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 70 A C 2.207 179.722 177.584 -0.114 0.000 1.186 70 A CA 1.611 53.568 52.037 -0.133 0.000 0.616 70 A CB -0.794 18.178 19.000 -0.047 0.000 0.823 70 A HN 0.483 nan 8.150 nan 0.000 0.442 71 I N -0.374 120.093 120.570 -0.171 0.000 2.179 71 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 71 I C 2.387 178.322 176.117 -0.304 0.000 1.088 71 I CA 1.307 62.457 61.300 -0.251 0.000 1.357 71 I CB -0.319 37.415 38.000 -0.444 0.000 1.051 71 I HN 0.164 nan 8.210 nan 0.000 0.409 72 V N 1.026 120.710 119.914 -0.384 0.000 2.295 72 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 72 V C 2.369 178.280 176.094 -0.306 0.000 1.049 72 V CA 1.747 63.811 62.300 -0.394 0.000 1.024 72 V CB -0.545 31.039 31.823 -0.399 0.000 0.648 72 V HN 0.365 nan 8.190 nan 0.000 0.447 73 L N -0.504 120.503 121.223 -0.361 0.000 2.046 73 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 73 L C 2.744 179.372 176.870 -0.402 0.000 1.077 73 L CA 1.426 55.915 54.840 -0.585 0.000 0.747 73 L CB -0.640 41.022 42.059 -0.662 0.000 0.896 73 L HN 0.351 nan 8.230 nan 0.000 0.432 74 E N 0.223 120.366 120.200 -0.095 0.000 2.077 74 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 74 E C 2.035 178.652 176.600 0.029 0.000 0.989 74 E CA 1.250 57.712 56.400 0.103 0.000 0.800 74 E CB -0.051 29.731 29.700 0.136 0.000 0.746 74 E HN 0.606 nan 8.360 nan 0.000 0.452 75 E N 0.602 120.776 120.200 -0.043 0.000 2.107 75 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 75 E C 2.398 178.978 176.600 -0.033 0.000 0.982 75 E CA 0.340 56.726 56.400 -0.024 0.000 0.809 75 E CB -0.068 29.611 29.700 -0.035 0.000 0.756 75 E HN 0.207 nan 8.360 nan 0.000 0.459 76 L N 0.812 121.993 121.223 -0.071 0.000 2.083 76 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 76 L C 2.578 179.433 176.870 -0.024 0.000 1.083 76 L CA 0.962 55.786 54.840 -0.026 0.000 0.752 76 L CB -0.437 41.646 42.059 0.040 0.000 0.899 76 L HN 0.137 nan 8.230 nan 0.000 0.433 77 A N -0.469 122.314 122.820 -0.062 0.000 1.969 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 77 A C 2.257 179.865 177.584 0.040 0.000 1.169 77 A CA 1.308 53.311 52.037 -0.057 0.000 0.635 77 A CB -0.369 18.590 19.000 -0.067 0.000 0.810 77 A HN 0.335 nan 8.150 nan 0.000 0.445 78 M N -0.647 118.984 119.600 0.052 0.000 2.296 78 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 78 M C 1.367 177.684 176.300 0.028 0.000 1.064 78 M CA 1.061 56.395 55.300 0.056 0.000 1.109 78 M CB -0.261 32.370 32.600 0.053 0.000 1.396 78 M HN 0.314 nan 8.290 nan 0.000 0.430 79 L N -0.880 120.348 121.223 0.008 0.000 2.591 79 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 79 L C 1.286 178.147 176.870 -0.014 0.000 1.133 79 L CA 0.348 55.187 54.840 -0.003 0.000 0.880 79 L CB -0.230 41.824 42.059 -0.008 0.000 1.033 79 L HN 0.595 nan 8.230 nan 0.000 0.450 80 G N -0.609 108.179 108.800 -0.019 0.000 2.205 80 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.180 80 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.180 80 G C 0.292 175.135 174.900 -0.094 0.000 1.004 80 G CA -0.210 44.868 45.100 -0.037 0.000 0.670 80 G HN 0.388 nan 8.290 nan 0.000 0.496 81 A N 0.389 123.121 122.820 -0.147 0.000 2.340 81 A HA 0.697 5.017 4.320 -0.000 0.000 0.268 81 A C 0.798 178.097 177.584 -0.474 0.000 1.100 81 A CA 0.765 52.600 52.037 -0.337 0.000 0.803 81 A CB 0.358 19.134 19.000 -0.373 0.000 1.043 81 A HN 1.225 nan 8.150 nan 0.000 0.488 82 N N -0.662 117.675 118.700 -0.604 0.000 1.986 82 N HA 0.172 4.912 4.740 -0.000 0.000 0.227 82 N C -1.091 174.166 175.510 -0.422 0.000 1.387 82 N CA 0.061 52.861 53.050 -0.416 0.000 0.810 82 N CB 0.619 39.072 38.487 -0.058 0.000 1.140 82 N HN 0.262 nan 8.380 nan 0.000 0.504 83 V N 1.457 120.956 119.914 -0.691 0.000 2.483 83 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 83 V C -1.527 174.206 176.094 -0.602 0.000 1.027 83 V CA -0.561 61.497 62.300 -0.402 0.000 0.855 83 V CB 1.010 32.710 31.823 -0.204 0.000 0.995 83 V HN 0.080 nan 8.190 nan 0.000 0.424 84 F N 4.849 124.798 119.950 -0.002 0.000 2.529 84 F HA 0.665 5.192 4.527 -0.000 0.000 0.320 84 F C -0.087 175.743 175.800 0.050 0.000 1.118 84 F CA -0.644 57.355 58.000 -0.003 0.000 0.915 84 F CB 1.932 40.914 39.000 -0.029 0.000 1.161 84 F HN 0.215 nan 8.300 nan 0.000 0.445 85 I N 3.465 124.171 120.570 0.226 0.000 2.411 85 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 85 I C -0.262 175.976 176.117 0.201 0.000 1.012 85 I CA -0.683 60.724 61.300 0.179 0.000 1.119 85 I CB 1.776 39.832 38.000 0.093 0.000 1.261 85 I HN 0.598 nan 8.210 nan 0.000 0.448 86 R N 5.510 126.137 120.500 0.211 0.000 2.390 86 R HA 0.242 4.581 4.340 -0.000 0.000 0.291 86 R C -1.680 174.795 176.300 0.291 0.000 1.070 86 R CA -0.122 56.111 56.100 0.221 0.000 1.014 86 R CB 0.843 31.224 30.300 0.134 0.000 1.007 86 R HN 0.504 nan 8.270 nan 0.000 0.466 87 Y N 3.768 124.143 120.300 0.125 0.000 2.349 87 Y HA 0.518 5.068 4.550 -0.000 0.000 0.324 87 Y C -0.645 175.319 175.900 0.108 0.000 1.005 87 Y CA -0.574 57.596 58.100 0.117 0.000 1.240 87 Y CB 1.290 39.812 38.460 0.104 0.000 1.117 87 Y HN 0.803 nan 8.280 nan 0.000 0.463 88 G N 2.042 110.827 108.800 -0.025 0.000 3.166 88 G HA2 0.582 4.542 3.960 -0.000 0.000 0.267 88 G HA3 0.582 4.542 3.960 -0.000 0.000 0.267 88 G C -0.948 173.872 174.900 -0.132 0.000 1.256 88 G CA -0.528 44.508 45.100 -0.107 0.000 0.859 88 G HN 0.574 nan 8.290 nan 0.000 0.590 89 T N -2.963 111.550 114.554 -0.070 0.000 2.950 89 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 89 T C -0.378 174.325 174.700 0.004 0.000 1.035 89 T CA -0.508 61.567 62.100 -0.042 0.000 1.028 89 T CB 2.018 70.861 68.868 -0.043 0.000 1.109 89 T HN 0.900 nan 8.240 nan 0.000 0.514 90 T N -0.841 113.723 114.554 0.017 0.000 2.769 90 T HA 0.658 5.008 4.350 -0.000 0.000 0.306 90 T C -0.901 173.816 174.700 0.028 0.000 1.400 90 T CA -0.395 61.723 62.100 0.031 0.000 1.007 90 T CB 1.337 70.226 68.868 0.035 0.000 1.392 90 T HN 1.188 nan 8.240 nan 0.000 0.500 91 G N 1.225 110.045 108.800 0.033 0.000 2.422 91 G HA2 0.663 4.623 3.960 -0.000 0.000 0.317 91 G HA3 0.663 4.623 3.960 -0.000 0.000 0.317 91 G C -0.058 174.852 174.900 0.017 0.000 1.210 91 G CA -0.154 44.960 45.100 0.022 0.000 0.930 91 G HN 0.969 nan 8.290 nan 0.000 0.468 92 A N 2.139 124.947 122.820 -0.019 0.000 2.407 92 A HA 0.516 4.836 4.320 -0.000 0.000 0.248 92 A C 0.908 178.467 177.584 -0.042 0.000 1.082 92 A CA -0.314 51.685 52.037 -0.063 0.000 0.785 92 A CB 0.448 19.363 19.000 -0.140 0.000 1.020 92 A HN 0.740 nan 8.150 nan 0.000 0.489 93 L N 1.937 123.127 121.223 -0.056 0.000 2.693 93 L HA 0.185 4.525 4.340 -0.000 0.000 0.235 93 L C -0.161 176.654 176.870 -0.091 0.000 1.127 93 L CA 0.008 54.836 54.840 -0.020 0.000 0.914 93 L CB 0.035 42.110 42.059 0.027 0.000 1.193 93 L HN 0.629 nan 8.230 nan 0.000 0.502 94 V N -4.517 115.269 119.914 -0.215 0.000 2.823 94 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 94 V C -1.921 173.953 176.094 -0.367 0.000 1.072 94 V CA -1.575 60.527 62.300 -0.330 0.000 0.937 94 V CB 1.673 33.127 31.823 -0.615 0.000 1.013 94 V HN -0.184 nan 8.190 nan 0.000 0.430 95 P HA -0.141 nan 4.420 nan 0.000 0.219 95 P C 1.247 178.478 177.300 -0.115 0.000 1.150 95 P CA 1.604 64.629 63.100 -0.125 0.000 0.814 95 P CB -0.085 31.605 31.700 -0.017 0.000 0.787 96 Y N -0.969 119.291 120.300 -0.068 0.000 2.578 96 Y HA 0.326 4.876 4.550 -0.000 0.000 0.297 96 Y C 0.930 176.751 175.900 -0.132 0.000 1.176 96 Y CA -0.937 57.122 58.100 -0.069 0.000 1.315 96 Y CB -1.305 37.133 38.460 -0.038 0.000 1.031 96 Y HN -0.207 nan 8.280 nan 0.000 0.524 97 I N 2.969 123.317 120.570 -0.370 0.000 2.304 97 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 97 I C -0.493 175.551 176.117 -0.122 0.000 1.018 97 I CA -0.499 60.598 61.300 -0.339 0.000 1.260 97 I CB 0.507 38.166 38.000 -0.568 0.000 1.390 97 I HN 0.175 nan 8.210 nan 0.000 0.475 98 N N 6.905 125.603 118.700 -0.003 0.000 2.515 98 N HA 0.392 5.132 4.740 -0.000 0.000 0.279 98 N C -0.246 175.251 175.510 -0.022 0.000 1.164 98 N CA -0.535 52.512 53.050 -0.004 0.000 0.982 98 N CB 1.389 39.890 38.487 0.024 0.000 1.170 98 N HN 0.397 nan 8.380 nan 0.000 0.474 99 L N 0.279 121.478 121.223 -0.040 0.000 2.483 99 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 99 L C 1.684 178.513 176.870 -0.067 0.000 1.213 99 L CA 0.256 55.069 54.840 -0.046 0.000 0.843 99 L CB -0.066 41.972 42.059 -0.036 0.000 1.107 99 L HN 0.870 nan 8.230 nan 0.000 0.487 100 G N 0.900 109.640 108.800 -0.099 0.000 2.205 100 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 100 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 100 G C 0.290 174.981 174.900 -0.348 0.000 0.980 100 G CA 0.068 45.068 45.100 -0.166 0.000 0.632 100 G HN 0.674 nan 8.290 nan 0.000 0.533 101 E N -0.844 119.217 120.200 -0.231 0.000 2.385 101 E HA 0.593 4.943 4.350 -0.000 0.000 0.254 101 E C -0.520 175.898 176.600 -0.303 0.000 1.228 101 E CA -0.489 55.786 56.400 -0.208 0.000 0.956 101 E CB 0.556 30.340 29.700 0.139 0.000 1.116 101 E HN 0.376 nan 8.360 nan 0.000 0.507 102 Y N -0.485 119.992 120.300 0.295 0.000 2.485 102 Y HA 0.490 5.040 4.550 -0.000 0.000 0.345 102 Y C -0.096 175.954 175.900 0.249 0.000 0.998 102 Y CA -0.809 57.444 58.100 0.256 0.000 1.059 102 Y CB 1.233 39.852 38.460 0.265 0.000 1.234 102 Y HN 0.216 nan 8.280 nan 0.000 0.461 103 I N 3.771 124.530 120.570 0.315 0.000 2.418 103 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 103 I C -0.904 175.288 176.117 0.124 0.000 1.008 103 I CA -0.489 60.955 61.300 0.240 0.000 1.104 103 I CB 1.404 39.513 38.000 0.183 0.000 1.264 103 I HN 0.472 nan 8.210 nan 0.000 0.438 104 I N 6.988 127.603 120.570 0.076 0.000 2.297 104 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 104 I C -0.087 176.069 176.117 0.066 0.000 1.033 104 I CA -0.724 60.557 61.300 -0.032 0.000 1.253 104 I CB 1.288 39.175 38.000 -0.187 0.000 1.396 104 I HN 0.207 nan 8.210 nan 0.000 0.476 105 V N 5.791 125.770 119.914 0.108 0.000 2.521 105 V HA 0.035 4.155 4.120 -0.000 0.000 0.286 105 V C 1.303 177.466 176.094 0.115 0.000 1.034 105 V CA 0.121 62.525 62.300 0.173 0.000 1.045 105 V CB 0.920 32.927 31.823 0.307 0.000 0.974 105 V HN 0.910 nan 8.190 nan 0.000 0.480 106 T N 0.357 114.975 114.554 0.106 0.000 3.023 106 T HA 0.507 4.857 4.350 -0.000 0.000 0.253 106 T C 0.637 175.362 174.700 0.041 0.000 1.038 106 T CA 0.385 62.512 62.100 0.045 0.000 0.962 106 T CB 0.536 69.448 68.868 0.073 0.000 1.018 106 T HN 1.141 nan 8.240 nan 0.000 0.521 107 G N -0.067 108.825 108.800 0.154 0.000 2.368 107 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 107 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 107 G C -2.113 172.987 174.900 0.333 0.000 1.467 107 G CA -0.413 44.815 45.100 0.214 0.000 0.804 107 G HN 0.595 nan 8.290 nan 0.000 0.535 108 A N 0.112 123.147 122.820 0.358 0.000 2.398 108 A HA 0.866 5.186 4.320 -0.000 0.000 0.301 108 A C -0.012 177.744 177.584 0.287 0.000 1.041 108 A CA -0.339 51.862 52.037 0.273 0.000 0.711 108 A CB 1.619 20.736 19.000 0.195 0.000 1.240 108 A HN 1.236 nan 8.150 nan 0.000 0.420 109 S N 0.794 116.632 115.700 0.231 0.000 2.616 109 S HA 0.815 5.285 4.470 -0.000 0.000 0.277 109 S C -0.777 173.993 174.600 0.284 0.000 1.234 109 S CA -0.153 58.189 58.200 0.237 0.000 1.028 109 S CB 0.686 64.035 63.200 0.248 0.000 0.988 109 S HN 1.040 nan 8.310 nan 0.000 0.522 110 Y N -1.072 119.274 120.300 0.078 0.000 2.677 110 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 110 Y C -1.241 174.710 175.900 0.085 0.000 1.196 110 Y CA -1.365 56.742 58.100 0.010 0.000 1.059 110 Y CB 0.499 38.802 38.460 -0.262 0.000 1.315 110 Y HN 0.395 nan 8.280 nan 0.000 0.455 111 N N 2.109 120.946 118.700 0.229 0.000 2.479 111 N HA 0.197 4.937 4.740 -0.000 0.000 0.285 111 N C -0.949 174.622 175.510 0.102 0.000 1.075 111 N CA -0.579 52.560 53.050 0.148 0.000 0.967 111 N CB 1.430 40.075 38.487 0.263 0.000 1.137 111 N HN 0.722 nan 8.380 nan 0.000 0.472 112 Q N 0.318 120.131 119.800 0.023 0.000 2.333 112 Q HA 0.326 4.666 4.340 -0.000 0.000 0.299 112 Q C 0.427 176.535 176.000 0.181 0.000 1.067 112 Q CA 0.343 56.201 55.803 0.092 0.000 0.943 112 Q CB 0.521 29.294 28.738 0.058 0.000 1.233 112 Q HN 0.732 nan 8.270 nan 0.000 0.401 113 G N -0.225 108.751 108.800 0.294 0.000 2.559 113 G HA2 0.388 4.348 3.960 -0.000 0.000 0.291 113 G HA3 0.388 4.348 3.960 -0.000 0.000 0.291 113 G C 0.431 175.540 174.900 0.349 0.000 1.424 113 G CA -0.310 44.967 45.100 0.295 0.000 0.786 113 G HN 0.584 nan 8.290 nan 0.000 0.485 114 G N -0.178 108.773 108.800 0.250 0.000 2.599 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 114 G C 1.841 176.879 174.900 0.231 0.000 1.193 114 G CA 1.588 46.829 45.100 0.234 0.000 0.778 114 G HN 0.953 nan 8.290 nan 0.000 0.589 115 L N -0.806 120.514 121.223 0.161 0.000 1.990 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 115 L C 2.812 179.704 176.870 0.037 0.000 1.072 115 L CA 1.958 56.811 54.840 0.022 0.000 0.755 115 L CB -0.271 41.694 42.059 -0.155 0.000 0.889 115 L HN 0.262 nan 8.230 nan 0.000 0.432 116 F N -1.643 118.406 119.950 0.165 0.000 2.186 116 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 116 F C 2.340 178.267 175.800 0.213 0.000 1.090 116 F CA 1.504 59.602 58.000 0.164 0.000 1.307 116 F CB -0.937 38.150 39.000 0.146 0.000 1.019 116 F HN 0.136 nan 8.300 nan 0.000 0.489 117 Y N 1.153 121.621 120.300 0.281 0.000 2.200 117 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 117 Y C 2.343 178.304 175.900 0.102 0.000 1.137 117 Y CA 1.576 59.780 58.100 0.173 0.000 1.163 117 Y CB -0.686 37.856 38.460 0.137 0.000 0.988 117 Y HN 0.101 nan 8.280 nan 0.000 0.518 118 Q N -1.532 118.268 119.800 -0.000 0.000 2.119 118 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 118 Q C 1.829 177.702 176.000 -0.211 0.000 0.972 118 Q CA 1.845 57.532 55.803 -0.193 0.000 0.847 118 Q CB -0.257 28.379 28.738 -0.171 0.000 0.903 118 Q HN 0.566 nan 8.270 nan 0.000 0.433 119 Y N -0.261 119.977 120.300 -0.103 0.000 2.269 119 Y HA -0.032 4.518 4.550 -0.000 0.000 0.294 119 Y C 1.815 177.667 175.900 -0.080 0.000 1.120 119 Y CA 0.763 58.801 58.100 -0.104 0.000 1.159 119 Y CB 0.253 38.636 38.460 -0.129 0.000 1.024 119 Y HN 0.018 nan 8.280 nan 0.000 0.532 120 L N -1.011 120.291 121.223 0.132 0.000 2.446 120 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 120 L C 0.860 177.737 176.870 0.013 0.000 1.116 120 L CA 0.544 55.439 54.840 0.092 0.000 0.844 120 L CB -0.126 42.033 42.059 0.167 0.000 0.970 120 L HN 0.145 nan 8.230 nan 0.000 0.457 121 R N -0.134 120.296 120.500 -0.116 0.000 3.922 121 R HA -0.185 4.155 4.340 -0.000 0.000 0.447 121 R C -0.352 175.875 176.300 -0.122 0.000 1.035 121 R CA 1.243 57.200 56.100 -0.239 0.000 1.289 121 R CB -1.832 28.395 30.300 -0.121 0.000 1.906 121 R HN 0.653 nan 8.270 nan 0.000 0.540 122 D N -2.065 118.387 120.400 0.085 0.000 2.779 122 D HA 0.103 4.743 4.640 -0.000 0.000 0.331 122 D C -0.628 175.881 176.300 0.348 0.000 1.331 122 D CA -0.856 53.314 54.000 0.284 0.000 0.866 122 D CB -0.126 40.772 40.800 0.163 0.000 1.409 122 D HN -0.127 nan 8.370 nan 0.000 0.486 123 N N -0.601 118.253 118.700 0.258 0.000 2.279 123 N HA 0.368 5.108 4.740 -0.000 0.000 0.226 123 N C -0.125 175.469 175.510 0.140 0.000 1.126 123 N CA -0.118 53.053 53.050 0.202 0.000 0.846 123 N CB 0.729 39.289 38.487 0.122 0.000 1.050 123 N HN 0.554 nan 8.380 nan 0.000 0.502 124 A N 0.264 123.166 122.820 0.137 0.000 2.483 124 A HA 0.095 4.415 4.320 -0.000 0.000 0.238 124 A C 0.487 178.140 177.584 0.116 0.000 1.070 124 A CA 0.014 52.112 52.037 0.102 0.000 0.770 124 A CB 0.243 19.299 19.000 0.093 0.000 1.008 124 A HN 0.408 nan 8.150 nan 0.000 0.497 125 C N 3.576 122.919 119.300 0.071 0.000 2.210 125 C HA 0.367 4.827 4.460 -0.000 0.000 0.377 125 C C 0.584 175.645 174.990 0.119 0.000 1.037 125 C CA -0.656 58.400 59.018 0.064 0.000 1.405 125 C CB -1.964 25.755 27.740 -0.036 0.000 1.802 125 C HN 0.550 nan 8.230 nan 0.000 0.495 126 V N 3.806 123.837 119.914 0.195 0.000 2.572 126 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 126 V C 1.019 177.228 176.094 0.192 0.000 1.039 126 V CA -0.178 62.221 62.300 0.166 0.000 1.055 126 V CB 0.678 32.598 31.823 0.162 0.000 0.969 126 V HN 0.902 nan 8.190 nan 0.000 0.482 127 A N 4.156 127.056 122.820 0.133 0.000 2.545 127 A HA 0.217 4.537 4.320 -0.000 0.000 0.253 127 A C 0.776 178.458 177.584 0.164 0.000 1.074 127 A CA 0.418 52.535 52.037 0.134 0.000 0.760 127 A CB 0.014 19.063 19.000 0.081 0.000 1.005 127 A HN 0.849 nan 8.150 nan 0.000 0.506 128 S N 2.733 118.571 115.700 0.230 0.000 2.695 128 S HA 0.497 4.967 4.470 -0.000 0.000 0.275 128 S C 0.235 175.000 174.600 0.274 0.000 1.203 128 S CA 0.044 58.413 58.200 0.282 0.000 1.061 128 S CB -0.681 62.719 63.200 0.334 0.000 1.152 128 S HN 1.078 nan 8.310 nan 0.000 0.495 129 T N 2.357 116.959 114.554 0.081 0.000 2.907 129 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 129 T C -3.104 171.264 174.700 -0.554 0.000 1.043 129 T CA -2.060 59.916 62.100 -0.206 0.000 1.003 129 T CB 1.923 70.743 68.868 -0.081 0.000 1.084 129 T HN 0.297 nan 8.240 nan 0.000 0.483 130 P HA 0.297 nan 4.420 nan 0.000 0.279 130 P C -0.752 176.396 177.300 -0.253 0.000 1.276 130 P CA -0.328 62.292 63.100 -0.800 0.000 0.801 130 P CB 0.558 31.741 31.700 -0.860 0.000 1.127 131 D N -0.462 119.877 120.400 -0.102 0.000 2.425 131 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 131 D C 0.989 177.303 176.300 0.023 0.000 1.147 131 D CA -0.145 53.859 54.000 0.006 0.000 0.879 131 D CB -0.048 40.775 40.800 0.039 0.000 1.179 131 D HN 0.188 nan 8.370 nan 0.000 0.456 132 F N 3.439 123.352 119.950 -0.061 0.000 2.069 132 F HA -0.168 4.359 4.527 0.000 0.000 0.298 132 F C 1.792 177.571 175.800 -0.035 0.000 1.113 132 F CA 1.722 59.693 58.000 -0.049 0.000 1.214 132 F CB -0.063 38.916 39.000 -0.034 0.000 0.978 132 F HN 0.565 nan 8.300 nan 0.000 0.474 133 E N -0.096 120.081 120.200 -0.040 0.000 2.047 133 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 133 E C 2.129 178.639 176.600 -0.150 0.000 0.987 133 E CA 1.327 57.644 56.400 -0.138 0.000 0.799 133 E CB -0.568 29.145 29.700 0.022 0.000 0.752 133 E HN 0.365 nan 8.360 nan 0.000 0.449 134 L N 1.242 122.417 121.223 -0.080 0.000 2.079 134 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 134 L C 2.215 179.023 176.870 -0.103 0.000 1.081 134 L CA 1.839 56.640 54.840 -0.065 0.000 0.752 134 L CB -0.608 41.440 42.059 -0.018 0.000 0.896 134 L HN 0.039 nan 8.230 nan 0.000 0.433 135 T N -0.379 114.087 114.554 -0.147 0.000 2.777 135 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 135 T C 1.701 176.273 174.700 -0.214 0.000 1.040 135 T CA 1.355 63.355 62.100 -0.166 0.000 1.141 135 T CB -0.273 68.491 68.868 -0.172 0.000 0.868 135 T HN 0.346 nan 8.240 nan 0.000 0.444 136 N N 1.027 119.546 118.700 -0.302 0.000 2.309 136 N HA -0.000 4.740 4.740 -0.000 0.000 0.182 136 N C 1.785 177.189 175.510 -0.177 0.000 1.018 136 N CA 0.799 53.680 53.050 -0.282 0.000 0.876 136 N CB -0.053 38.196 38.487 -0.397 0.000 0.972 136 N HN 0.450 nan 8.380 nan 0.000 0.434 137 K N 0.478 120.791 120.400 -0.144 0.000 2.103 137 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 137 K C 2.034 178.589 176.600 -0.075 0.000 1.052 137 K CA 0.473 56.706 56.287 -0.091 0.000 0.945 137 K CB -0.030 32.429 32.500 -0.068 0.000 0.722 137 K HN 0.116 nan 8.250 nan 0.000 0.443 138 L N 0.638 121.809 121.223 -0.087 0.000 2.046 138 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 138 L C 2.306 179.110 176.870 -0.111 0.000 1.077 138 L CA 0.887 55.694 54.840 -0.054 0.000 0.747 138 L CB -0.353 41.637 42.059 -0.115 0.000 0.896 138 L HN -0.015 nan 8.230 nan 0.000 0.432 139 V N -0.633 119.143 119.914 -0.231 0.000 2.343 139 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 139 V C 2.531 178.508 176.094 -0.194 0.000 1.051 139 V CA 2.379 64.464 62.300 -0.358 0.000 1.036 139 V CB -0.702 30.977 31.823 -0.240 0.000 0.654 139 V HN 0.487 nan 8.190 nan 0.000 0.451 140 T N -0.798 113.698 114.554 -0.096 0.000 2.708 140 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 140 T C 2.150 176.836 174.700 -0.024 0.000 1.037 140 T CA 1.933 64.009 62.100 -0.040 0.000 1.146 140 T CB -0.326 68.519 68.868 -0.040 0.000 0.865 140 T HN 0.516 nan 8.240 nan 0.000 0.435 141 S N 0.260 115.946 115.700 -0.024 0.000 2.356 141 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 141 S C 1.755 176.308 174.600 -0.079 0.000 1.032 141 S CA 1.065 59.238 58.200 -0.045 0.000 1.005 141 S CB -0.556 62.616 63.200 -0.048 0.000 0.867 141 S HN 0.403 nan 8.310 nan 0.000 0.449 142 F N 2.317 122.133 119.950 -0.223 0.000 2.186 142 F HA -0.029 4.498 4.527 0.000 0.000 0.299 142 F C 2.918 178.694 175.800 -0.041 0.000 1.090 142 F CA 1.349 59.222 58.000 -0.211 0.000 1.307 142 F CB -0.637 38.129 39.000 -0.390 0.000 1.019 142 F HN 0.366 nan 8.300 nan 0.000 0.489 143 S N -0.499 115.299 115.700 0.164 0.000 2.406 143 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 143 S C 1.855 176.510 174.600 0.092 0.000 1.020 143 S CA 0.721 59.054 58.200 0.221 0.000 0.965 143 S CB -0.477 62.862 63.200 0.232 0.000 0.798 143 S HN 0.344 nan 8.310 nan 0.000 0.488 144 K N 0.940 121.359 120.400 0.031 0.000 2.283 144 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 144 K C 1.779 178.367 176.600 -0.019 0.000 1.048 144 K CA 0.696 56.983 56.287 0.000 0.000 0.948 144 K CB -0.064 32.424 32.500 -0.020 0.000 0.742 144 K HN 0.303 nan 8.250 nan 0.000 0.458 145 R N 0.999 121.470 120.500 -0.047 0.000 2.426 145 R HA 0.119 4.459 4.340 -0.000 0.000 0.263 145 R C -0.379 175.911 176.300 -0.017 0.000 0.961 145 R CA -0.138 55.919 56.100 -0.072 0.000 1.086 145 R CB 0.081 30.270 30.300 -0.185 0.000 1.186 145 R HN 0.186 nan 8.270 nan 0.000 0.537 146 N N 1.407 120.126 118.700 0.033 0.000 2.707 146 N HA -0.216 4.524 4.740 -0.000 0.000 0.253 146 N C -0.825 174.747 175.510 0.103 0.000 0.998 146 N CA 1.037 54.127 53.050 0.066 0.000 0.751 146 N CB -0.835 37.676 38.487 0.040 0.000 0.920 146 N HN 0.313 nan 8.380 nan 0.000 0.539 147 L N -0.173 121.150 121.223 0.166 0.000 2.334 147 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 147 L C 0.791 177.880 176.870 0.364 0.000 1.036 147 L CA -0.984 54.019 54.840 0.273 0.000 0.807 147 L CB 1.228 43.419 42.059 0.219 0.000 1.231 147 L HN -0.119 nan 8.230 nan 0.000 0.438 148 K N 2.833 123.440 120.400 0.346 0.000 2.316 148 K HA 0.308 4.628 4.320 -0.000 0.000 0.289 148 K C -1.217 175.561 176.600 0.296 0.000 1.070 148 K CA 0.027 56.411 56.287 0.161 0.000 0.928 148 K CB 0.078 32.634 32.500 0.093 0.000 1.039 148 K HN 0.379 nan 8.250 nan 0.000 0.480 149 Y N 1.736 122.054 120.300 0.029 0.000 2.609 149 Y HA 0.652 5.202 4.550 -0.000 0.000 0.342 149 Y C -1.515 174.247 175.900 -0.229 0.000 1.058 149 Y CA -1.419 56.714 58.100 0.055 0.000 1.055 149 Y CB 0.985 39.476 38.460 0.052 0.000 1.292 149 Y HN 0.378 nan 8.280 nan 0.000 0.476 150 Y N 0.388 120.853 120.300 0.274 0.000 2.499 150 Y HA 0.679 5.229 4.550 -0.000 0.000 0.347 150 Y C -0.899 175.152 175.900 0.252 0.000 0.987 150 Y CA -1.481 56.736 58.100 0.195 0.000 1.044 150 Y CB 2.420 40.986 38.460 0.176 0.000 1.245 150 Y HN 0.567 nan 8.280 nan 0.000 0.461 151 V N 2.106 122.230 119.914 0.351 0.000 2.417 151 V HA 0.953 5.072 4.120 -0.000 0.000 0.291 151 V C 0.114 176.332 176.094 0.207 0.000 1.024 151 V CA -0.222 62.224 62.300 0.242 0.000 0.861 151 V CB 0.994 32.936 31.823 0.199 0.000 0.985 151 V HN 0.983 nan 8.190 nan 0.000 0.436 152 G N 3.624 112.527 108.800 0.171 0.000 2.349 152 G HA2 0.305 4.265 3.960 -0.000 0.000 0.294 152 G HA3 0.305 4.265 3.960 -0.000 0.000 0.294 152 G C -1.683 173.302 174.900 0.142 0.000 1.380 152 G CA -0.850 44.341 45.100 0.152 0.000 0.811 152 G HN 0.460 nan 8.290 nan 0.000 0.519 153 N N -0.673 118.109 118.700 0.137 0.000 2.493 153 N HA 0.655 5.395 4.740 -0.000 0.000 0.275 153 N C 0.154 175.748 175.510 0.140 0.000 1.186 153 N CA -0.119 53.021 53.050 0.149 0.000 0.978 153 N CB 1.859 40.434 38.487 0.146 0.000 1.184 153 N HN 1.033 nan 8.380 nan 0.000 0.487 154 V N -1.882 118.118 119.914 0.143 0.000 3.040 154 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 154 V C -0.936 175.211 176.094 0.088 0.000 1.115 154 V CA -1.091 61.270 62.300 0.102 0.000 0.998 154 V CB 1.810 33.673 31.823 0.066 0.000 1.042 154 V HN 0.456 nan 8.190 nan 0.000 0.433 155 F N 2.294 122.149 119.950 -0.159 0.000 2.404 155 F HA 0.739 5.266 4.527 -0.000 0.000 0.354 155 F C 0.360 176.002 175.800 -0.264 0.000 1.122 155 F CA -0.515 57.260 58.000 -0.375 0.000 1.080 155 F CB 1.438 39.904 39.000 -0.891 0.000 1.131 155 F HN 0.593 nan 8.300 nan 0.000 0.471 156 S N 4.837 120.036 115.700 -0.835 0.000 2.409 156 S HA 0.234 4.703 4.470 -0.000 0.000 0.308 156 S C -0.002 173.899 174.600 -1.165 0.000 1.080 156 S CA -0.452 57.314 58.200 -0.723 0.000 1.081 156 S CB 0.398 63.406 63.200 -0.320 0.000 1.009 156 S HN 0.740 nan 8.310 nan 0.000 0.502 157 S N 1.780 116.817 115.700 -1.105 0.000 2.617 157 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 157 S C 0.344 174.819 174.600 -0.209 0.000 1.292 157 S CA -0.555 57.231 58.200 -0.690 0.000 1.010 157 S CB 0.588 63.656 63.200 -0.220 0.000 0.944 157 S HN 0.620 nan 8.310 nan 0.000 0.536 158 D N 1.401 121.788 120.400 -0.021 0.000 2.417 158 D HA 0.261 4.901 4.640 -0.000 0.000 0.207 158 D C -0.095 176.258 176.300 0.088 0.000 1.075 158 D CA 0.288 54.316 54.000 0.048 0.000 0.851 158 D CB 0.653 41.513 40.800 0.100 0.000 0.976 158 D HN 0.509 nan 8.370 nan 0.000 0.505 159 A N 0.581 123.466 122.820 0.109 0.000 2.586 159 A HA 0.284 4.604 4.320 -0.000 0.000 0.320 159 A C 0.251 177.888 177.584 0.088 0.000 1.281 159 A CA -0.644 51.470 52.037 0.127 0.000 0.775 159 A CB 0.007 19.089 19.000 0.137 0.000 1.122 159 A HN -0.020 nan 8.150 nan 0.000 0.470 160 F N 1.851 121.751 119.950 -0.085 0.000 2.091 160 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 160 F C 1.142 176.717 175.800 -0.375 0.000 1.103 160 F CA 2.382 60.223 58.000 -0.265 0.000 1.228 160 F CB -0.022 38.765 39.000 -0.354 0.000 0.984 160 F HN 0.683 nan 8.300 nan 0.000 0.477 161 Y N -0.057 120.317 120.300 0.122 0.000 2.493 161 Y HA 0.451 5.001 4.550 -0.000 0.000 0.275 161 Y C 0.974 176.856 175.900 -0.030 0.000 1.183 161 Y CA -0.308 57.803 58.100 0.019 0.000 1.258 161 Y CB -0.679 37.847 38.460 0.111 0.000 1.108 161 Y HN 0.041 nan 8.280 nan 0.000 0.521 162 A N 0.920 123.779 122.820 0.065 0.000 2.477 162 A HA 0.111 4.431 4.320 -0.000 0.000 0.246 162 A C 0.189 177.776 177.584 0.005 0.000 1.078 162 A CA -0.331 51.744 52.037 0.063 0.000 0.770 162 A CB 0.094 19.150 19.000 0.094 0.000 1.011 162 A HN 0.410 nan 8.150 nan 0.000 0.494 163 E N 0.670 120.892 120.200 0.037 0.000 2.331 163 E HA 0.310 4.660 4.350 -0.000 0.000 0.272 163 E C -1.122 175.512 176.600 0.057 0.000 1.036 163 E CA -0.021 56.394 56.400 0.024 0.000 0.864 163 E CB 0.757 30.477 29.700 0.034 0.000 1.035 163 E HN 0.585 nan 8.360 nan 0.000 0.408 164 D N 2.684 123.123 120.400 0.066 0.000 2.300 164 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 164 D C 0.072 176.441 176.300 0.115 0.000 1.326 164 D CA -0.152 53.923 54.000 0.125 0.000 0.942 164 D CB 0.600 41.565 40.800 0.275 0.000 1.495 164 D HN 0.441 nan 8.370 nan 0.000 0.545 165 E N 1.497 121.736 120.200 0.065 0.000 2.171 165 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 165 E C 0.363 176.995 176.600 0.054 0.000 0.997 165 E CA 1.011 57.439 56.400 0.048 0.000 0.810 165 E CB 0.366 30.079 29.700 0.023 0.000 0.738 165 E HN 0.523 nan 8.360 nan 0.000 0.467 166 E N -0.277 119.949 120.200 0.044 0.000 2.496 166 E HA 0.042 4.392 4.350 -0.000 0.000 0.200 166 E C 0.564 177.168 176.600 0.006 0.000 1.016 166 E CA -0.441 55.960 56.400 0.002 0.000 0.962 166 E CB 0.090 29.752 29.700 -0.064 0.000 1.071 166 E HN 0.137 nan 8.360 nan 0.000 0.457 167 F N 1.365 121.296 119.950 -0.031 0.000 2.015 167 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 167 F C 2.016 177.851 175.800 0.057 0.000 1.141 167 F CA 1.862 59.883 58.000 0.035 0.000 1.192 167 F CB -0.441 38.613 39.000 0.089 0.000 0.957 167 F HN -0.111 nan 8.300 nan 0.000 0.491 168 V N 0.422 120.455 119.914 0.197 0.000 2.282 168 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 168 V C 2.350 178.413 176.094 -0.051 0.000 1.057 168 V CA 2.437 64.784 62.300 0.078 0.000 1.032 168 V CB -0.965 30.932 31.823 0.123 0.000 0.645 168 V HN 0.325 nan 8.190 nan 0.000 0.447 169 K N 0.930 121.291 120.400 -0.064 0.000 2.057 169 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 169 K C 2.143 178.623 176.600 -0.199 0.000 1.049 169 K CA 1.771 57.997 56.287 -0.101 0.000 0.931 169 K CB -0.475 31.977 32.500 -0.079 0.000 0.714 169 K HN 0.417 nan 8.250 nan 0.000 0.440 170 K N -0.647 119.558 120.400 -0.327 0.000 1.978 170 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 170 K C 2.052 178.257 176.600 -0.659 0.000 1.049 170 K CA 2.107 58.054 56.287 -0.567 0.000 0.939 170 K CB -0.447 31.557 32.500 -0.828 0.000 0.721 170 K HN 0.289 nan 8.250 nan 0.000 0.441 171 W N 1.013 122.056 121.300 -0.428 0.000 2.388 171 W HA -0.134 4.526 4.660 0.000 0.000 0.294 171 W C 2.651 179.036 176.519 -0.224 0.000 1.212 171 W CA 1.025 58.126 57.345 -0.407 0.000 1.271 171 W CB -0.304 28.787 29.460 -0.614 0.000 1.126 171 W HN 0.264 nan 8.180 nan 0.000 0.535 172 S N -0.190 115.508 115.700 -0.003 0.000 2.402 172 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 172 S C 1.849 176.440 174.600 -0.014 0.000 1.021 172 S CA 1.307 59.510 58.200 0.006 0.000 0.974 172 S CB -1.112 62.081 63.200 -0.013 0.000 0.800 172 S HN 0.231 nan 8.310 nan 0.000 0.484 173 S N 1.597 117.255 115.700 -0.070 0.000 2.481 173 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 173 S C 1.584 176.145 174.600 -0.065 0.000 0.996 173 S CA 0.046 58.203 58.200 -0.072 0.000 0.942 173 S CB -0.426 62.706 63.200 -0.114 0.000 0.768 173 S HN 0.570 nan 8.310 nan 0.000 0.520 174 R N 0.592 121.056 120.500 -0.061 0.000 2.388 174 R HA 0.317 4.657 4.340 -0.000 0.000 0.247 174 R C 1.234 177.565 176.300 0.052 0.000 0.931 174 R CA 0.367 56.453 56.100 -0.023 0.000 1.082 174 R CB -0.010 30.266 30.300 -0.040 0.000 1.135 174 R HN 0.557 nan 8.270 nan 0.000 0.525 175 G N 0.930 109.763 108.800 0.054 0.000 2.132 175 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 175 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 175 G C -0.444 174.519 174.900 0.105 0.000 0.989 175 G CA -0.418 44.728 45.100 0.077 0.000 0.676 175 G HN 0.312 nan 8.290 nan 0.000 0.522 176 N N 0.057 118.828 118.700 0.119 0.000 2.399 176 N HA 0.590 5.330 4.740 -0.000 0.000 0.295 176 N C 1.424 176.985 175.510 0.085 0.000 1.048 176 N CA -0.043 53.084 53.050 0.128 0.000 0.886 176 N CB 1.371 39.964 38.487 0.177 0.000 1.185 176 N HN 0.439 nan 8.380 nan 0.000 0.487 177 I N -2.135 118.476 120.570 0.067 0.000 4.018 177 I HA 0.538 4.708 4.170 -0.000 0.000 0.337 177 I C 0.309 176.419 176.117 -0.012 0.000 1.327 177 I CA -0.206 61.097 61.300 0.005 0.000 1.100 177 I CB 0.430 38.430 38.000 -0.000 0.000 1.025 177 I HN 0.277 nan 8.210 nan 0.000 0.396 178 A N 0.567 123.410 122.820 0.039 0.000 2.586 178 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 178 A C -1.593 176.033 177.584 0.069 0.000 1.086 178 A CA -0.487 51.575 52.037 0.042 0.000 0.665 178 A CB 2.029 21.049 19.000 0.033 0.000 1.279 178 A HN 0.043 nan 8.150 nan 0.000 0.423 179 V N 0.739 120.698 119.914 0.075 0.000 2.709 179 V HA 0.833 4.953 4.120 -0.000 0.000 0.308 179 V C -0.711 175.389 176.094 0.009 0.000 1.062 179 V CA 0.161 62.502 62.300 0.068 0.000 0.901 179 V CB 1.686 33.649 31.823 0.233 0.000 1.003 179 V HN 1.448 nan 8.190 nan 0.000 0.425 180 E N 5.411 125.567 120.200 -0.074 0.000 2.350 180 E HA 0.561 4.911 4.350 -0.000 0.000 0.243 180 E C -0.457 176.060 176.600 -0.138 0.000 0.959 180 E CA -0.634 55.730 56.400 -0.060 0.000 0.883 180 E CB 1.402 31.078 29.700 -0.040 0.000 1.820 180 E HN 0.413 nan 8.360 nan 0.000 0.441 181 M N -0.811 118.725 119.600 -0.107 0.000 2.268 181 M HA 0.326 4.806 4.480 -0.000 0.000 0.355 181 M C 0.049 176.260 176.300 -0.149 0.000 0.938 181 M CA 0.203 55.425 55.300 -0.131 0.000 1.025 181 M CB 0.789 33.359 32.600 -0.049 0.000 1.773 181 M HN 0.455 nan 8.290 nan 0.000 0.613 182 E N -0.503 119.589 120.200 -0.179 0.000 2.474 182 E HA 0.127 4.477 4.350 -0.000 0.000 0.215 182 E C 1.568 177.957 176.600 -0.351 0.000 0.867 182 E CA 0.242 56.487 56.400 -0.257 0.000 1.135 182 E CB 0.112 29.611 29.700 -0.334 0.000 1.147 182 E HN 0.314 nan 8.360 nan 0.000 0.534 183 C N 1.271 120.337 119.300 -0.390 0.000 2.398 183 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 183 C C 2.793 177.338 174.990 -0.741 0.000 1.222 183 C CA 1.394 59.989 59.018 -0.705 0.000 1.746 183 C CB -0.943 26.428 27.740 -0.614 0.000 2.039 183 C HN 0.579 nan 8.230 nan 0.000 0.470 184 A N -0.017 122.601 122.820 -0.336 0.000 1.883 184 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 184 A C 2.188 179.702 177.584 -0.117 0.000 1.186 184 A CA 2.668 54.625 52.037 -0.134 0.000 0.624 184 A CB -1.156 17.813 19.000 -0.052 0.000 0.822 184 A HN 0.591 nan 8.150 nan 0.000 0.444 185 T N 0.009 114.442 114.554 -0.201 0.000 2.746 185 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 185 T C 1.855 176.379 174.700 -0.293 0.000 1.039 185 T CA 1.482 63.376 62.100 -0.343 0.000 1.142 185 T CB -0.407 68.246 68.868 -0.359 0.000 0.866 185 T HN 0.360 nan 8.240 nan 0.000 0.444 186 L N 0.676 121.707 121.223 -0.321 0.000 1.989 186 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 186 L C 2.068 178.945 176.870 0.012 0.000 1.071 186 L CA 1.788 56.489 54.840 -0.233 0.000 0.749 186 L CB -0.893 40.954 42.059 -0.353 0.000 0.890 186 L HN 0.330 nan 8.230 nan 0.000 0.431 187 F N -0.972 118.958 119.950 -0.033 0.000 2.113 187 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 187 F C 2.325 178.106 175.800 -0.030 0.000 1.103 187 F CA 1.100 59.101 58.000 0.002 0.000 1.248 187 F CB -0.824 38.192 39.000 0.026 0.000 0.999 187 F HN 0.081 nan 8.300 nan 0.000 0.475 188 T N 0.783 115.414 114.554 0.128 0.000 2.737 188 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 188 T C 1.835 176.453 174.700 -0.137 0.000 1.038 188 T CA 0.996 63.106 62.100 0.017 0.000 1.144 188 T CB -0.481 68.410 68.868 0.038 0.000 0.866 188 T HN 0.056 nan 8.240 nan 0.000 0.434 189 L N 1.154 122.227 121.223 -0.249 0.000 2.131 189 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 189 L C 2.436 179.044 176.870 -0.436 0.000 1.092 189 L CA 1.516 56.096 54.840 -0.433 0.000 0.759 189 L CB -0.768 41.026 42.059 -0.442 0.000 0.903 189 L HN 0.100 nan 8.230 nan 0.000 0.435 190 S N -0.683 114.935 115.700 -0.137 0.000 2.368 190 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 190 S C 1.906 176.410 174.600 -0.160 0.000 1.029 190 S CA 0.885 59.064 58.200 -0.035 0.000 0.988 190 S CB -0.199 63.181 63.200 0.300 0.000 0.838 190 S HN 0.369 nan 8.310 nan 0.000 0.462 191 K N 1.108 121.456 120.400 -0.087 0.000 2.057 191 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 191 K C 2.086 178.594 176.600 -0.153 0.000 1.049 191 K CA 0.845 57.085 56.287 -0.078 0.000 0.931 191 K CB -0.849 31.636 32.500 -0.024 0.000 0.714 191 K HN 0.272 nan 8.250 nan 0.000 0.440 192 V N 1.727 121.506 119.914 -0.225 0.000 2.453 192 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 192 V C 2.027 177.916 176.094 -0.340 0.000 1.048 192 V CA 1.456 63.609 62.300 -0.244 0.000 1.049 192 V CB -0.207 31.463 31.823 -0.256 0.000 0.672 192 V HN 0.206 nan 8.190 nan 0.000 0.457 193 K N -0.233 119.804 120.400 -0.604 0.000 2.356 193 K HA 0.243 4.563 4.320 -0.000 0.000 0.195 193 K C 1.400 177.606 176.600 -0.657 0.000 1.037 193 K CA 0.868 56.678 56.287 -0.796 0.000 1.014 193 K CB 0.468 31.976 32.500 -1.654 0.000 0.815 193 K HN 0.540 nan 8.250 nan 0.000 0.507 194 G N 1.597 110.112 108.800 -0.473 0.000 2.165 194 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.226 194 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.226 194 G C -0.510 174.401 174.900 0.018 0.000 1.035 194 G CA -0.359 44.633 45.100 -0.180 0.000 0.744 194 G HN 0.035 nan 8.290 nan 0.000 0.501 195 W N 0.117 121.466 121.300 0.081 0.000 2.509 195 W HA 0.666 5.326 4.660 0.000 0.000 0.351 195 W C 0.527 177.113 176.519 0.111 0.000 1.107 195 W CA -1.473 55.948 57.345 0.128 0.000 1.264 195 W CB 0.838 30.473 29.460 0.291 0.000 1.312 195 W HN -0.007 nan 8.180 nan 0.000 0.608 196 K N 1.700 122.297 120.400 0.328 0.000 2.263 196 K HA 0.496 4.816 4.320 -0.000 0.000 0.272 196 K C -0.356 176.390 176.600 0.242 0.000 1.033 196 K CA -0.183 56.225 56.287 0.201 0.000 0.884 196 K CB 1.349 33.912 32.500 0.104 0.000 1.107 196 K HN 0.190 nan 8.250 nan 0.000 0.460 197 S N 1.053 116.901 115.700 0.246 0.000 2.599 197 S HA 0.859 5.329 4.470 -0.000 0.000 0.294 197 S C -1.165 173.557 174.600 0.204 0.000 1.094 197 S CA -0.830 57.549 58.200 0.298 0.000 0.931 197 S CB 2.021 65.480 63.200 0.431 0.000 1.093 197 S HN 0.713 nan 8.310 nan 0.000 0.488 198 A N 0.971 123.949 122.820 0.264 0.000 2.599 198 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 198 A C -1.193 176.581 177.584 0.316 0.000 1.101 198 A CA -0.730 51.432 52.037 0.209 0.000 0.674 198 A CB 1.552 20.594 19.000 0.071 0.000 1.277 198 A HN 0.607 nan 8.150 nan 0.000 0.419 199 T N 0.185 114.913 114.554 0.290 0.000 2.956 199 T HA 0.606 4.956 4.350 -0.000 0.000 0.312 199 T C -1.388 173.410 174.700 0.163 0.000 1.151 199 T CA -0.361 61.891 62.100 0.253 0.000 1.024 199 T CB 1.598 70.637 68.868 0.284 0.000 1.140 199 T HN 0.979 nan 8.240 nan 0.000 0.473 200 V N 3.826 123.848 119.914 0.180 0.000 2.638 200 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 200 V C -0.831 175.446 176.094 0.306 0.000 1.052 200 V CA -0.821 61.570 62.300 0.151 0.000 0.885 200 V CB 1.762 33.627 31.823 0.070 0.000 0.999 200 V HN 0.704 nan 8.190 nan 0.000 0.424 201 L N 4.108 125.478 121.223 0.244 0.000 2.354 201 L HA 0.710 5.050 4.340 -0.000 0.000 0.269 201 L C -0.731 176.281 176.870 0.237 0.000 1.005 201 L CA -1.005 53.954 54.840 0.198 0.000 0.819 201 L CB 2.362 44.492 42.059 0.119 0.000 1.311 201 L HN 0.336 nan 8.230 nan 0.000 0.423 202 V N 2.783 122.769 119.914 0.120 0.000 2.370 202 V HA 0.217 4.337 4.120 -0.000 0.000 0.279 202 V C 0.191 176.280 176.094 -0.008 0.000 1.029 202 V CA -0.736 61.599 62.300 0.059 0.000 0.870 202 V CB 1.753 33.575 31.823 -0.002 0.000 0.984 202 V HN 0.420 nan 8.190 nan 0.000 0.451 203 V N 5.385 125.281 119.914 -0.030 0.000 2.409 203 V HA 0.052 4.172 4.120 -0.000 0.000 0.270 203 V C 1.338 177.415 176.094 -0.028 0.000 1.019 203 V CA 0.836 63.122 62.300 -0.023 0.000 1.066 203 V CB 0.771 32.575 31.823 -0.032 0.000 1.021 203 V HN 1.111 nan 8.190 nan 0.000 0.476 204 S N 1.830 117.526 115.700 -0.007 0.000 2.540 204 S HA 0.241 4.711 4.470 -0.000 0.000 0.218 204 S C 0.114 174.730 174.600 0.027 0.000 0.977 204 S CA -0.013 58.191 58.200 0.007 0.000 0.918 204 S CB 0.080 63.286 63.200 0.010 0.000 0.806 204 S HN 0.819 nan 8.310 nan 0.000 0.496 205 D N -0.012 120.399 120.400 0.019 0.000 2.798 205 D HA 0.279 4.919 4.640 -0.000 0.000 0.265 205 D C -2.236 174.067 176.300 0.005 0.000 1.223 205 D CA -0.393 53.623 54.000 0.027 0.000 0.743 205 D CB 0.850 41.674 40.800 0.040 0.000 1.276 205 D HN -0.019 nan 8.370 nan 0.000 0.421 206 N N 2.894 121.597 118.700 0.005 0.000 2.540 206 N HA 0.222 4.962 4.740 -0.000 0.000 0.275 206 N C -0.014 175.495 175.510 -0.001 0.000 1.053 206 N CA -0.381 52.660 53.050 -0.015 0.000 0.876 206 N CB 1.307 39.774 38.487 -0.033 0.000 1.284 206 N HN 0.371 nan 8.380 nan 0.000 0.518 207 L N 2.562 123.789 121.223 0.006 0.000 2.362 207 L HA 0.099 4.439 4.340 -0.000 0.000 0.219 207 L C 2.067 178.954 176.870 0.028 0.000 1.134 207 L CA 1.092 55.946 54.840 0.024 0.000 0.807 207 L CB -0.251 41.848 42.059 0.067 0.000 0.927 207 L HN 0.667 nan 8.230 nan 0.000 0.447 208 A N -1.307 121.516 122.820 0.005 0.000 2.275 208 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 208 A C 0.748 178.330 177.584 -0.003 0.000 1.201 208 A CA 0.226 52.262 52.037 -0.002 0.000 0.843 208 A CB -0.037 18.942 19.000 -0.035 0.000 0.873 208 A HN 0.247 nan 8.150 nan 0.000 0.492 209 K N -0.863 119.538 120.400 0.001 0.000 2.805 209 K HA 0.175 4.495 4.320 -0.000 0.000 0.276 209 K C 0.515 177.132 176.600 0.028 0.000 1.209 209 K CA 0.078 56.372 56.287 0.012 0.000 1.065 209 K CB 0.779 33.280 32.500 0.002 0.000 1.363 209 K HN 0.147 nan 8.250 nan 0.000 0.546 210 G N 0.616 109.437 108.800 0.035 0.000 2.776 210 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.209 210 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.209 210 G C 1.052 176.000 174.900 0.080 0.000 1.145 210 G CA 0.742 45.872 45.100 0.050 0.000 0.791 210 G HN 0.602 nan 8.290 nan 0.000 0.530 211 G N 1.144 109.993 108.800 0.083 0.000 2.394 211 G HA2 0.060 4.020 3.960 -0.000 0.000 0.214 211 G HA3 0.060 4.020 3.960 -0.000 0.000 0.214 211 G C 1.051 176.073 174.900 0.204 0.000 1.176 211 G CA 0.535 45.708 45.100 0.122 0.000 0.786 211 G HN 0.625 nan 8.290 nan 0.000 0.533 212 I N -1.120 119.526 120.570 0.126 0.000 2.836 212 I HA 0.465 4.635 4.170 -0.000 0.000 0.285 212 I C 0.061 176.292 176.117 0.191 0.000 1.174 212 I CA -1.017 60.328 61.300 0.075 0.000 1.405 212 I CB 0.637 38.624 38.000 -0.022 0.000 1.385 212 I HN 0.345 nan 8.210 nan 0.000 0.594 213 W N 4.726 126.028 121.300 0.004 0.000 3.083 213 W HA 0.753 5.413 4.660 -0.000 0.000 0.333 213 W C -2.221 174.300 176.519 0.003 0.000 1.217 213 W CA -1.344 56.004 57.345 0.003 0.000 1.170 213 W CB 0.861 30.325 29.460 0.006 0.000 1.437 213 W HN 0.524 nan 8.180 nan 0.000 0.557 214 I N 1.251 121.963 120.570 0.236 0.000 2.647 214 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 214 I C -0.338 175.912 176.117 0.222 0.000 1.078 214 I CA -0.226 61.133 61.300 0.098 0.000 1.048 214 I CB 2.356 40.372 38.000 0.028 0.000 1.239 214 I HN 0.483 nan 8.210 nan 0.000 0.421 215 T N 5.209 119.875 114.554 0.186 0.000 2.909 215 T HA 0.279 4.629 4.350 -0.000 0.000 0.286 215 T C 1.278 176.039 174.700 0.102 0.000 1.002 215 T CA -0.144 62.069 62.100 0.189 0.000 1.074 215 T CB 0.775 69.765 68.868 0.203 0.000 0.984 215 T HN 0.746 nan 8.240 nan 0.000 0.495 216 K N 3.379 123.829 120.400 0.085 0.000 2.107 216 K HA -0.266 4.054 4.320 -0.000 0.000 0.211 216 K C 1.655 178.282 176.600 0.046 0.000 1.049 216 K CA 2.369 58.689 56.287 0.054 0.000 0.927 216 K CB -0.391 32.134 32.500 0.042 0.000 0.714 216 K HN 0.870 nan 8.250 nan 0.000 0.452 217 E N 1.463 121.693 120.200 0.050 0.000 2.072 217 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 217 E C 1.755 178.378 176.600 0.039 0.000 0.985 217 E CA 1.265 57.690 56.400 0.042 0.000 0.801 217 E CB -0.198 29.527 29.700 0.042 0.000 0.750 217 E HN 0.562 nan 8.360 nan 0.000 0.452 218 E N 0.542 120.766 120.200 0.039 0.000 2.107 218 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 218 E C 2.089 178.705 176.600 0.027 0.000 0.982 218 E CA 0.785 57.201 56.400 0.027 0.000 0.809 218 E CB -0.072 29.634 29.700 0.009 0.000 0.756 218 E HN 0.170 nan 8.360 nan 0.000 0.459 219 L N 1.705 122.946 121.223 0.030 0.000 1.961 219 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 219 L C 2.313 179.204 176.870 0.036 0.000 1.072 219 L CA 1.996 56.850 54.840 0.023 0.000 0.749 219 L CB -0.480 41.593 42.059 0.023 0.000 0.889 219 L HN 0.052 nan 8.230 nan 0.000 0.432 220 E N -0.636 119.586 120.200 0.037 0.000 2.171 220 E HA -0.341 4.009 4.350 -0.000 0.000 0.197 220 E C 2.135 178.774 176.600 0.065 0.000 0.997 220 E CA 1.471 57.898 56.400 0.044 0.000 0.810 220 E CB -0.056 29.664 29.700 0.034 0.000 0.738 220 E HN 0.360 nan 8.360 nan 0.000 0.467 221 K N 0.569 121.006 120.400 0.061 0.000 2.057 221 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 221 K C 2.090 178.758 176.600 0.113 0.000 1.049 221 K CA 1.908 58.238 56.287 0.072 0.000 0.931 221 K CB -0.749 31.784 32.500 0.056 0.000 0.714 221 K HN 0.030 nan 8.250 nan 0.000 0.440 222 S N -0.622 115.146 115.700 0.114 0.000 2.368 222 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 222 S C 1.856 176.647 174.600 0.320 0.000 1.029 222 S CA 1.254 59.562 58.200 0.180 0.000 0.988 222 S CB -0.351 62.868 63.200 0.032 0.000 0.838 222 S HN 0.170 nan 8.310 nan 0.000 0.462 223 V N 2.509 122.556 119.914 0.222 0.000 2.343 223 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 223 V C 2.643 178.934 176.094 0.329 0.000 1.051 223 V CA 1.765 64.231 62.300 0.277 0.000 1.036 223 V CB -0.584 31.300 31.823 0.101 0.000 0.654 223 V HN 0.489 nan 8.190 nan 0.000 0.451 224 M N -0.175 119.541 119.600 0.193 0.000 2.065 224 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 224 M C 1.991 178.352 176.300 0.102 0.000 1.069 224 M CA 2.027 57.405 55.300 0.130 0.000 1.110 224 M CB -1.414 31.236 32.600 0.083 0.000 1.328 224 M HN 0.384 nan 8.290 nan 0.000 0.405 225 D N -0.170 120.304 120.400 0.124 0.000 2.092 225 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 225 D C 1.974 178.222 176.300 -0.086 0.000 0.994 225 D CA 1.789 55.820 54.000 0.052 0.000 0.828 225 D CB -0.579 40.300 40.800 0.133 0.000 0.963 225 D HN 0.492 nan 8.370 nan 0.000 0.450 226 G N 0.368 109.186 108.800 0.031 0.000 2.422 226 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 226 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 226 G C 1.670 176.299 174.900 -0.451 0.000 1.146 226 G CA 0.990 45.926 45.100 -0.272 0.000 0.769 226 G HN 0.378 nan 8.290 nan 0.000 0.547 227 A N 0.702 123.370 122.820 -0.253 0.000 1.978 227 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 227 A C 2.299 179.670 177.584 -0.354 0.000 1.170 227 A CA 1.999 53.817 52.037 -0.366 0.000 0.636 227 A CB -0.327 18.654 19.000 -0.033 0.000 0.810 227 A HN 0.406 nan 8.150 nan 0.000 0.448 228 K N -0.534 119.706 120.400 -0.268 0.000 2.057 228 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 228 K C 2.359 178.783 176.600 -0.293 0.000 1.050 228 K CA 1.053 57.212 56.287 -0.213 0.000 0.935 228 K CB -0.303 32.137 32.500 -0.100 0.000 0.715 228 K HN 0.440 nan 8.250 nan 0.000 0.439 229 A N 1.068 123.606 122.820 -0.470 0.000 1.902 229 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 229 A C 2.363 179.720 177.584 -0.378 0.000 1.181 229 A CA 1.343 53.038 52.037 -0.570 0.000 0.623 229 A CB -0.617 17.592 19.000 -1.319 0.000 0.818 229 A HN 0.062 nan 8.150 nan 0.000 0.443 230 V N 0.078 119.761 119.914 -0.385 0.000 2.295 230 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 230 V C 2.560 178.499 176.094 -0.257 0.000 1.049 230 V CA 1.974 64.126 62.300 -0.246 0.000 1.024 230 V CB -0.789 30.803 31.823 -0.384 0.000 0.648 230 V HN 0.570 nan 8.190 nan 0.000 0.447 231 L N -0.186 120.800 121.223 -0.395 0.000 2.083 231 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 231 L C 2.380 179.050 176.870 -0.332 0.000 1.083 231 L CA 1.458 55.965 54.840 -0.555 0.000 0.752 231 L CB -0.737 40.597 42.059 -1.208 0.000 0.899 231 L HN 0.356 nan 8.230 nan 0.000 0.433 232 D N -0.571 119.736 120.400 -0.156 0.000 2.104 232 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 232 D C 2.179 178.473 176.300 -0.009 0.000 0.994 232 D CA 1.756 55.783 54.000 0.045 0.000 0.830 232 D CB -0.253 40.549 40.800 0.003 0.000 0.959 232 D HN 0.251 nan 8.370 nan 0.000 0.452 233 T N 1.063 115.581 114.554 -0.060 0.000 2.777 233 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 233 T C 2.188 176.864 174.700 -0.039 0.000 1.040 233 T CA 0.396 62.470 62.100 -0.043 0.000 1.141 233 T CB -0.281 68.564 68.868 -0.038 0.000 0.868 233 T HN 0.116 nan 8.240 nan 0.000 0.444 234 L N 1.306 122.492 121.223 -0.062 0.000 2.131 234 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 234 L C 2.459 179.313 176.870 -0.028 0.000 1.092 234 L CA 1.410 56.217 54.840 -0.055 0.000 0.759 234 L CB -0.560 41.448 42.059 -0.086 0.000 0.903 234 L HN 0.449 nan 8.230 nan 0.000 0.435 235 T N -4.395 110.161 114.554 0.004 0.000 3.186 235 T HA 0.133 4.483 4.350 -0.000 0.000 0.257 235 T C 0.797 175.517 174.700 0.033 0.000 1.029 235 T CA 0.003 62.131 62.100 0.047 0.000 0.916 235 T CB -0.116 68.844 68.868 0.154 0.000 1.041 235 T HN 0.258 nan 8.240 nan 0.000 0.562 236 S N 0.000 115.707 115.700 0.011 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517