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 1jdu_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX WITKEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.298 177.300 -0.003 0.000 1.155 3 P CA 0.000 63.117 63.100 0.028 0.000 0.800 3 P CB 0.000 31.717 31.700 0.029 0.000 0.726 4 V N -3.989 115.911 119.914 -0.025 0.000 3.392 4 V HA 0.256 4.376 4.120 0.000 0.000 0.285 4 V C 0.720 176.646 176.094 -0.279 0.000 1.582 4 V CA 0.690 62.892 62.300 -0.163 0.000 1.034 4 V CB -0.229 31.446 31.823 -0.247 0.000 0.846 4 V HN 0.621 nan 8.190 nan 0.000 0.431 5 H N 0.487 119.563 119.070 0.011 0.000 2.430 5 H HA 0.516 5.072 4.556 0.000 0.000 0.297 5 H C 0.186 175.548 175.328 0.056 0.000 1.016 5 H CA 0.452 56.529 56.048 0.048 0.000 1.294 5 H CB 0.582 30.346 29.762 0.003 0.000 1.465 5 H HN 0.331 nan 8.280 nan 0.000 0.547 6 I N 2.470 123.113 120.570 0.121 0.000 2.287 6 I HA 0.029 4.199 4.170 0.000 0.000 0.290 6 I C 0.231 176.370 176.117 0.037 0.000 1.069 6 I CA 0.351 61.689 61.300 0.063 0.000 1.237 6 I CB 0.768 38.768 38.000 0.000 0.000 1.418 6 I HN 0.259 nan 8.210 nan 0.000 0.481 7 L N 5.532 126.775 121.223 0.034 0.000 2.645 7 L HA 0.232 4.572 4.340 0.000 0.000 0.235 7 L C 1.407 178.278 176.870 0.001 0.000 1.150 7 L CA -0.204 54.643 54.840 0.012 0.000 0.911 7 L CB -0.640 41.424 42.059 0.008 0.000 1.077 7 L HN 0.663 nan 8.230 nan 0.000 0.438 8 A N 0.657 123.476 122.820 -0.001 0.000 2.429 8 A HA 0.245 4.565 4.320 0.000 0.000 0.242 8 A C 0.379 177.959 177.584 -0.007 0.000 1.088 8 A CA 0.120 52.151 52.037 -0.010 0.000 0.784 8 A CB 0.339 19.331 19.000 -0.014 0.000 1.038 8 A HN 0.244 nan 8.150 nan 0.000 0.501 9 K N 0.101 120.496 120.400 -0.009 0.000 2.123 9 K HA 0.314 4.634 4.320 0.000 0.000 0.248 9 K C -0.276 176.320 176.600 -0.008 0.000 0.969 9 K CA -0.769 55.514 56.287 -0.007 0.000 0.882 9 K CB 1.403 33.899 32.500 -0.007 0.000 1.080 9 K HN 0.659 nan 8.250 nan 0.000 0.441 10 K N 0.549 120.946 120.400 -0.006 0.000 2.436 10 K HA -0.001 4.319 4.320 0.000 0.000 0.282 10 K C 0.453 177.047 176.600 -0.009 0.000 1.044 10 K CA 1.083 57.366 56.287 -0.007 0.000 1.028 10 K CB -0.076 32.422 32.500 -0.003 0.000 0.919 10 K HN 0.827 nan 8.250 nan 0.000 0.474 11 G N 3.590 112.382 108.800 -0.013 0.000 2.211 11 G HA2 -0.185 3.775 3.960 0.000 0.000 0.201 11 G HA3 -0.185 3.775 3.960 0.000 0.000 0.201 11 G C 0.376 175.269 174.900 -0.012 0.000 0.997 11 G CA 0.079 45.171 45.100 -0.012 0.000 0.652 11 G HN 0.722 nan 8.290 nan 0.000 0.500 12 E N -0.479 119.713 120.200 -0.013 0.000 2.498 12 E HA 0.353 4.704 4.350 0.000 0.000 0.203 12 E C 0.021 176.613 176.600 -0.013 0.000 1.013 12 E CA 0.182 56.575 56.400 -0.011 0.000 0.927 12 E CB 1.471 31.164 29.700 -0.013 0.000 1.012 12 E HN 0.278 nan 8.360 nan 0.000 0.482 13 V N 1.825 121.726 119.914 -0.020 0.000 2.409 13 V HA 0.432 4.552 4.120 0.000 0.000 0.291 13 V C 0.185 176.251 176.094 -0.046 0.000 1.020 13 V CA -0.774 61.509 62.300 -0.028 0.000 0.848 13 V CB 1.296 33.101 31.823 -0.030 0.000 0.990 13 V HN 0.160 nan 8.190 nan 0.000 0.430 14 A N 3.630 126.419 122.820 -0.051 0.000 2.327 14 A HA 0.370 4.690 4.320 0.000 0.000 0.255 14 A C 1.078 178.589 177.584 -0.122 0.000 1.099 14 A CA -0.016 51.980 52.037 -0.069 0.000 0.801 14 A CB 0.242 19.209 19.000 -0.055 0.000 1.062 14 A HN 0.908 nan 8.150 nan 0.000 0.496 15 E N -0.093 120.031 120.200 -0.127 0.000 2.107 15 E HA -0.084 4.266 4.350 0.000 0.000 0.191 15 E C 0.146 176.587 176.600 -0.264 0.000 0.982 15 E CA 0.681 56.972 56.400 -0.183 0.000 0.809 15 E CB 0.010 29.634 29.700 -0.126 0.000 0.756 15 E HN 0.544 nan 8.360 nan 0.000 0.459 16 R N 1.113 121.500 120.500 -0.189 0.000 2.265 16 R HA 0.315 4.655 4.340 0.000 0.000 0.314 16 R C -0.934 175.255 176.300 -0.184 0.000 1.053 16 R CA -0.214 55.772 56.100 -0.190 0.000 0.931 16 R CB 1.437 31.669 30.300 -0.113 0.000 1.024 16 R HN -0.128 nan 8.270 nan 0.000 0.457 17 V N 4.602 124.385 119.914 -0.218 0.000 2.760 17 V HA 0.310 4.430 4.120 0.000 0.000 0.309 17 V C -0.652 175.448 176.094 0.010 0.000 1.077 17 V CA -0.897 61.343 62.300 -0.099 0.000 0.910 17 V CB 2.181 33.953 31.823 -0.085 0.000 1.008 17 V HN 0.630 nan 8.190 nan 0.000 0.424 18 L N 6.077 127.319 121.223 0.033 0.000 2.262 18 L HA 0.713 5.053 4.340 0.000 0.000 0.288 18 L C -0.384 176.562 176.870 0.127 0.000 1.035 18 L CA -0.574 54.302 54.840 0.060 0.000 0.820 18 L CB 1.289 43.339 42.059 -0.015 0.000 1.204 18 L HN 0.690 nan 8.230 nan 0.000 0.424 19 V N 4.336 124.366 119.914 0.192 0.000 2.427 19 V HA 0.764 4.884 4.120 0.000 0.000 0.286 19 V C -0.179 176.036 176.094 0.202 0.000 1.034 19 V CA -0.479 61.953 62.300 0.219 0.000 0.893 19 V CB 1.351 33.346 31.823 0.286 0.000 0.982 19 V HN 0.546 nan 8.190 nan 0.000 0.452 20 V N 1.671 121.605 119.914 0.034 0.000 3.001 20 V HA 0.904 5.024 4.120 0.000 0.000 0.314 20 V C 0.974 176.708 176.094 -0.601 0.000 1.099 20 V CA 0.190 62.417 62.300 -0.121 0.000 0.989 20 V CB 1.463 33.286 31.823 0.000 0.000 1.040 20 V HN 0.976 nan 8.190 nan 0.000 0.434 21 G N 0.335 108.756 108.800 -0.632 0.000 2.430 21 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 21 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 21 G C 0.401 175.147 174.900 -0.256 0.000 1.146 21 G CA 0.757 45.472 45.100 -0.642 0.000 0.793 21 G HN 0.811 nan 8.290 nan 0.000 0.537 22 D N -0.005 120.300 120.400 -0.158 0.000 2.225 22 D HA 0.278 4.918 4.640 0.000 0.000 0.248 22 D C -1.569 174.704 176.300 -0.044 0.000 1.096 22 D CA -2.126 51.823 54.000 -0.085 0.000 0.863 22 D CB 2.333 43.096 40.800 -0.062 0.000 1.156 22 D HN -0.084 nan 8.370 nan 0.000 0.450 23 P HA 0.037 nan 4.420 nan 0.000 0.217 23 P C 1.235 178.561 177.300 0.043 0.000 1.151 23 P CA 0.807 63.917 63.100 0.016 0.000 0.828 23 P CB 0.259 31.949 31.700 -0.017 0.000 0.788 24 G N -0.095 108.713 108.800 0.012 0.000 2.443 24 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 24 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 24 G C 1.744 176.648 174.900 0.007 0.000 1.131 24 G CA 0.479 45.587 45.100 0.013 0.000 0.775 24 G HN 0.225 nan 8.290 nan 0.000 0.547 25 R N 0.291 120.794 120.500 0.005 0.000 2.093 25 R HA 0.215 4.555 4.340 0.000 0.000 0.224 25 R C 2.824 179.130 176.300 0.010 0.000 1.101 25 R CA 1.249 57.355 56.100 0.010 0.000 0.979 25 R CB -0.338 29.970 30.300 0.012 0.000 0.877 25 R HN 0.213 nan 8.270 nan 0.000 0.441 26 A N 1.343 124.183 122.820 0.033 0.000 1.908 26 A HA -0.219 4.102 4.320 0.000 0.000 0.218 26 A C 2.202 179.724 177.584 -0.103 0.000 1.181 26 A CA 1.640 53.710 52.037 0.054 0.000 0.627 26 A CB -0.616 18.491 19.000 0.178 0.000 0.818 26 A HN 0.429 nan 8.150 nan 0.000 0.445 27 R N -0.841 119.609 120.500 -0.083 0.000 2.066 27 R HA -0.114 4.226 4.340 0.000 0.000 0.232 27 R C 2.091 178.220 176.300 -0.285 0.000 1.131 27 R CA 1.673 57.574 56.100 -0.332 0.000 0.955 27 R CB -0.476 29.815 30.300 -0.015 0.000 0.851 27 R HN 0.411 nan 8.270 nan 0.000 0.432 28 L N 1.195 122.344 121.223 -0.123 0.000 2.042 28 L HA -0.142 4.198 4.340 0.000 0.000 0.210 28 L C 1.923 178.737 176.870 -0.095 0.000 1.076 28 L CA 1.747 56.537 54.840 -0.083 0.000 0.749 28 L CB -0.334 41.709 42.059 -0.028 0.000 0.893 28 L HN 0.278 nan 8.230 nan 0.000 0.432 29 L N -0.677 120.491 121.223 -0.091 0.000 2.395 29 L HA -0.064 4.276 4.340 0.000 0.000 0.218 29 L C 2.448 179.241 176.870 -0.129 0.000 1.130 29 L CA 0.885 55.680 54.840 -0.075 0.000 0.826 29 L CB -0.645 41.398 42.059 -0.027 0.000 0.941 29 L HN 0.477 nan 8.230 nan 0.000 0.451 30 S N -1.279 114.266 115.700 -0.257 0.000 2.469 30 S HA -0.159 4.312 4.470 0.000 0.000 0.238 30 S C 1.944 176.444 174.600 -0.166 0.000 0.998 30 S CA 1.267 59.283 58.200 -0.307 0.000 0.957 30 S CB -0.818 61.887 63.200 -0.825 0.000 0.764 30 S HN 0.574 nan 8.310 nan 0.000 0.514 31 T N -0.081 114.394 114.554 -0.132 0.000 3.072 31 T HA 0.221 4.571 4.350 0.000 0.000 0.266 31 T C 1.396 176.085 174.700 -0.019 0.000 1.127 31 T CA 0.349 62.410 62.100 -0.065 0.000 1.107 31 T CB -0.621 68.215 68.868 -0.054 0.000 0.910 31 T HN 0.437 nan 8.240 nan 0.000 0.513 32 L N 0.104 121.323 121.223 -0.006 0.000 2.591 32 L HA 0.402 4.742 4.340 0.000 0.000 0.228 32 L C 0.683 177.640 176.870 0.145 0.000 1.133 32 L CA 0.009 54.886 54.840 0.063 0.000 0.880 32 L CB -0.201 41.885 42.059 0.045 0.000 1.033 32 L HN 0.261 nan 8.230 nan 0.000 0.450 33 L N -0.485 120.789 121.223 0.084 0.000 2.387 33 L HA 0.311 4.651 4.340 0.000 0.000 0.266 33 L C 0.026 176.933 176.870 0.062 0.000 1.059 33 L CA -0.609 54.304 54.840 0.120 0.000 0.801 33 L CB 1.148 43.254 42.059 0.078 0.000 1.223 33 L HN 0.055 nan 8.230 nan 0.000 0.456 34 Q N 1.410 121.241 119.800 0.052 0.000 2.274 34 Q HA 0.148 4.488 4.340 0.000 0.000 0.256 34 Q C -0.282 175.733 176.000 0.024 0.000 0.927 34 Q CA -0.403 55.408 55.803 0.013 0.000 0.939 34 Q CB 0.674 29.404 28.738 -0.013 0.000 1.201 34 Q HN 0.488 nan 8.270 nan 0.000 0.426 35 N N 1.635 120.347 118.700 0.019 0.000 2.727 35 N HA -0.113 4.627 4.740 0.000 0.000 0.251 35 N C -2.697 172.841 175.510 0.046 0.000 1.040 35 N CA -0.014 53.052 53.050 0.027 0.000 0.712 35 N CB -0.611 37.887 38.487 0.019 0.000 0.912 35 N HN 0.377 nan 8.380 nan 0.000 0.545 36 P HA 0.107 nan 4.420 nan 0.000 0.264 36 P C -0.463 176.921 177.300 0.140 0.000 1.193 36 P CA 0.557 63.718 63.100 0.102 0.000 0.763 36 P CB 0.514 32.254 31.700 0.067 0.000 0.810 37 K N 2.869 123.368 120.400 0.165 0.000 2.471 37 K HA 0.337 4.658 4.320 0.000 0.000 0.252 37 K C -0.871 175.774 176.600 0.075 0.000 0.938 37 K CA -1.061 55.294 56.287 0.113 0.000 0.796 37 K CB 1.985 34.517 32.500 0.054 0.000 1.161 37 K HN 0.296 nan 8.250 nan 0.000 0.425 38 L N 3.718 124.931 121.223 -0.017 0.000 2.485 38 L HA 0.097 4.437 4.340 0.000 0.000 0.279 38 L C 1.005 177.765 176.870 -0.182 0.000 1.124 38 L CA 0.743 55.401 54.840 -0.303 0.000 0.888 38 L CB 0.222 42.106 42.059 -0.291 0.000 1.217 38 L HN 0.769 nan 8.230 nan 0.000 0.464 39 T N 0.707 115.153 114.554 -0.179 0.000 3.086 39 T HA 0.281 4.631 4.350 0.000 0.000 0.250 39 T C 0.508 175.158 174.700 -0.084 0.000 1.074 39 T CA 0.063 62.107 62.100 -0.094 0.000 0.988 39 T CB -0.427 68.409 68.868 -0.053 0.000 0.988 39 T HN 0.583 nan 8.240 nan 0.000 0.530 40 N N 0.668 119.295 118.700 -0.122 0.000 3.049 40 N HA 0.210 4.950 4.740 0.000 0.000 0.244 40 N C -0.778 174.684 175.510 -0.080 0.000 1.203 40 N CA -0.551 52.459 53.050 -0.067 0.000 0.945 40 N CB 1.354 39.832 38.487 -0.015 0.000 1.616 40 N HN 0.271 nan 8.380 nan 0.000 0.505 41 E N 0.850 121.030 120.200 -0.034 0.000 2.794 41 E HA 0.144 4.494 4.350 0.000 0.000 0.203 41 E C -0.885 175.720 176.600 0.009 0.000 0.953 41 E CA -0.497 55.887 56.400 -0.027 0.000 1.284 41 E CB -0.167 29.503 29.700 -0.051 0.000 1.077 41 E HN 0.430 nan 8.360 nan 0.000 0.508 42 N N 1.932 120.660 118.700 0.046 0.000 2.483 42 N HA 0.061 4.802 4.740 0.000 0.000 0.264 42 N C 0.015 175.597 175.510 0.119 0.000 1.197 42 N CA 0.338 53.429 53.050 0.068 0.000 0.927 42 N CB 0.362 38.894 38.487 0.075 0.000 1.065 42 N HN 0.281 nan 8.380 nan 0.000 0.461 43 R N 2.211 122.743 120.500 0.055 0.000 4.000 43 R HA -0.224 4.116 4.340 0.000 0.000 0.362 43 R C 0.886 177.043 176.300 -0.238 0.000 1.183 43 R CA 0.864 56.965 56.100 0.003 0.000 1.011 43 R CB -1.903 28.525 30.300 0.213 0.000 1.501 43 R HN 1.018 nan 8.270 nan 0.000 0.553 44 G N -0.855 107.844 108.800 -0.169 0.000 2.176 44 G HA2 -0.338 3.622 3.960 0.000 0.000 0.253 44 G HA3 -0.338 3.622 3.960 0.000 0.000 0.253 44 G C 0.126 174.871 174.900 -0.259 0.000 0.979 44 G CA 0.246 45.201 45.100 -0.243 0.000 0.641 44 G HN 0.305 nan 8.290 nan 0.000 0.530 45 F N 2.121 122.072 119.950 0.002 0.000 2.619 45 F HA 0.462 4.989 4.527 0.000 0.000 0.350 45 F C 1.353 177.142 175.800 -0.018 0.000 1.259 45 F CA -0.597 57.402 58.000 -0.001 0.000 1.204 45 F CB 0.205 39.212 39.000 0.012 0.000 1.556 45 F HN -0.013 nan 8.300 nan 0.000 0.650 46 L N 3.265 124.549 121.223 0.103 0.000 2.513 46 L HA 0.122 4.463 4.340 0.000 0.000 0.272 46 L C -0.161 176.719 176.870 0.017 0.000 1.187 46 L CA -0.224 54.623 54.840 0.012 0.000 0.895 46 L CB 0.113 42.216 42.059 0.073 0.000 1.147 46 L HN 0.153 nan 8.230 nan 0.000 0.483 47 V N 4.497 124.333 119.914 -0.130 0.000 2.407 47 V HA 0.350 4.471 4.120 0.000 0.000 0.291 47 V C -0.628 175.345 176.094 -0.200 0.000 1.018 47 V CA -0.633 61.628 62.300 -0.065 0.000 0.842 47 V CB 1.186 32.995 31.823 -0.024 0.000 0.996 47 V HN 0.383 nan 8.190 nan 0.000 0.426 48 Y N 1.958 122.274 120.300 0.026 0.000 2.387 48 Y HA 0.719 5.269 4.550 0.000 0.000 0.336 48 Y C 0.714 176.621 175.900 0.011 0.000 1.067 48 Y CA -0.487 57.623 58.100 0.018 0.000 1.114 48 Y CB 2.357 40.827 38.460 0.017 0.000 1.208 48 Y HN 0.530 nan 8.280 nan 0.000 0.458 49 T N 1.494 116.142 114.554 0.156 0.000 2.893 49 T HA 0.787 5.137 4.350 0.000 0.000 0.293 49 T C -0.191 174.562 174.700 0.088 0.000 1.027 49 T CA -0.651 61.502 62.100 0.089 0.000 0.988 49 T CB 1.792 70.685 68.868 0.041 0.000 1.043 49 T HN 0.985 nan 8.240 nan 0.000 0.461 50 G N 1.698 110.538 108.800 0.068 0.000 2.494 50 G HA2 0.578 4.538 3.960 0.000 0.000 0.308 50 G HA3 0.578 4.538 3.960 0.000 0.000 0.308 50 G C -1.942 172.992 174.900 0.057 0.000 1.263 50 G CA -0.765 44.372 45.100 0.061 0.000 0.840 50 G HN 0.584 nan 8.290 nan 0.000 0.479 51 K N -0.981 119.455 120.400 0.061 0.000 2.295 51 K HA 0.660 4.980 4.320 0.000 0.000 0.239 51 K C -1.999 174.678 176.600 0.128 0.000 0.991 51 K CA -0.821 55.507 56.287 0.068 0.000 0.845 51 K CB 2.784 35.300 32.500 0.026 0.000 1.197 51 K HN 0.536 nan 8.250 nan 0.000 0.441 52 Y N 0.660 120.943 120.300 -0.029 0.000 2.333 52 Y HA 0.081 4.631 4.550 0.000 0.000 0.319 52 Y C -0.969 174.908 175.900 -0.038 0.000 1.200 52 Y CA -0.527 57.550 58.100 -0.037 0.000 1.084 52 Y CB 1.099 39.532 38.460 -0.045 0.000 1.268 52 Y HN 0.838 nan 8.280 nan 0.000 0.422 53 N N 3.832 122.354 118.700 -0.298 0.000 2.740 53 N HA -0.176 4.565 4.740 0.000 0.000 0.248 53 N C 0.570 176.051 175.510 -0.048 0.000 1.062 53 N CA 1.929 54.891 53.050 -0.147 0.000 0.704 53 N CB -0.929 37.553 38.487 -0.009 0.000 0.968 53 N HN 1.437 nan 8.380 nan 0.000 0.547 54 G N -1.103 107.665 108.800 -0.053 0.000 2.273 54 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 54 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 54 G C -0.185 174.714 174.900 -0.002 0.000 1.047 54 G CA 0.847 45.931 45.100 -0.026 0.000 0.869 54 G HN 0.626 nan 8.290 nan 0.000 0.502 55 E N -1.046 119.166 120.200 0.021 0.000 2.408 55 E HA 0.681 5.031 4.350 0.000 0.000 0.275 55 E C -0.166 176.453 176.600 0.032 0.000 0.935 55 E CA -0.420 55.995 56.400 0.025 0.000 0.775 55 E CB 1.201 30.922 29.700 0.035 0.000 1.277 55 E HN 0.067 nan 8.360 nan 0.000 0.455 56 T N 1.319 115.881 114.554 0.013 0.000 2.806 56 T HA 0.580 4.930 4.350 0.000 0.000 0.290 56 T C -0.734 173.967 174.700 0.002 0.000 0.966 56 T CA -0.452 61.654 62.100 0.011 0.000 1.060 56 T CB 0.557 69.423 68.868 -0.003 0.000 0.927 56 T HN 0.210 nan 8.240 nan 0.000 0.485 57 V N 2.317 122.238 119.914 0.012 0.000 2.925 57 V HA 0.626 4.746 4.120 0.000 0.000 0.311 57 V C -0.232 175.864 176.094 0.003 0.000 1.104 57 V CA -0.931 61.363 62.300 -0.010 0.000 0.954 57 V CB 2.567 34.379 31.823 -0.019 0.000 1.022 57 V HN 0.874 nan 8.190 nan 0.000 0.427 58 S N 2.767 118.461 115.700 -0.010 0.000 2.568 58 S HA 0.763 5.234 4.470 0.000 0.000 0.302 58 S C -0.720 173.905 174.600 0.042 0.000 1.082 58 S CA -0.507 57.708 58.200 0.025 0.000 1.009 58 S CB 1.537 64.742 63.200 0.009 0.000 1.069 58 S HN 0.546 nan 8.310 nan 0.000 0.500 59 I N 2.289 122.917 120.570 0.097 0.000 2.448 59 I HA 0.530 4.701 4.170 0.000 0.000 0.281 59 I C -0.178 176.034 176.117 0.158 0.000 1.027 59 I CA -0.459 60.907 61.300 0.111 0.000 1.111 59 I CB 1.303 39.363 38.000 0.100 0.000 1.236 59 I HN 0.652 nan 8.210 nan 0.000 0.452 60 A N 4.284 127.182 122.820 0.131 0.000 2.354 60 A HA 0.851 5.171 4.320 0.000 0.000 0.321 60 A C -0.236 177.419 177.584 0.118 0.000 1.125 60 A CA -0.490 51.624 52.037 0.129 0.000 0.799 60 A CB 1.352 20.416 19.000 0.107 0.000 1.293 60 A HN 0.541 nan 8.150 nan 0.000 0.452 61 T N 1.096 115.734 114.554 0.140 0.000 2.837 61 T HA 0.452 4.802 4.350 0.000 0.000 0.285 61 T C 0.414 175.252 174.700 0.230 0.000 0.984 61 T CA 0.163 62.335 62.100 0.121 0.000 1.049 61 T CB 0.574 69.542 68.868 0.167 0.000 0.947 61 T HN 0.836 nan 8.240 nan 0.000 0.472 62 H N 0.136 119.316 119.070 0.184 0.000 2.893 62 H HA 0.554 5.110 4.556 0.000 0.000 0.270 62 H C 1.020 176.498 175.328 0.249 0.000 1.095 62 H CA -0.244 55.878 56.048 0.124 0.000 1.186 62 H CB -0.265 29.481 29.762 -0.026 0.000 1.562 62 H HN 0.946 nan 8.280 nan 0.000 0.536 63 G N 0.901 109.875 108.800 0.289 0.000 2.601 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 63 G C -0.511 174.523 174.900 0.223 0.000 1.294 63 G CA -0.038 45.195 45.100 0.221 0.000 0.912 63 G HN 0.418 nan 8.290 nan 0.000 0.574 64 I N 1.666 122.317 120.570 0.135 0.000 2.406 64 I HA 0.637 4.807 4.170 0.000 0.000 0.290 64 I C 0.683 176.837 176.117 0.061 0.000 0.999 64 I CA 0.240 61.592 61.300 0.087 0.000 1.124 64 I CB 1.260 39.264 38.000 0.006 0.000 1.289 64 I HN 2.102 nan 8.210 nan 0.000 0.441 65 G N 3.451 112.268 108.800 0.027 0.000 2.617 65 G HA2 0.002 3.963 3.960 0.000 0.000 0.686 65 G HA3 0.002 3.963 3.960 0.000 0.000 0.686 65 G C 0.447 175.312 174.900 -0.058 0.000 1.214 65 G CA -0.459 44.635 45.100 -0.009 0.000 0.796 65 G HN 0.943 nan 8.290 nan 0.000 0.654 66 G N 0.850 109.605 108.800 -0.076 0.000 2.491 66 G HA2 -0.021 3.940 3.960 0.000 0.000 0.218 66 G HA3 -0.021 3.940 3.960 0.000 0.000 0.218 66 G C 0.162 174.992 174.900 -0.117 0.000 1.180 66 G CA 2.150 47.172 45.100 -0.130 0.000 0.774 66 G HN 0.698 nan 8.290 nan 0.000 0.562 67 P HA -0.117 nan 4.420 nan 0.000 0.216 67 P C 2.316 179.576 177.300 -0.066 0.000 1.153 67 P CA 1.883 64.953 63.100 -0.050 0.000 0.858 67 P CB -0.095 31.596 31.700 -0.017 0.000 0.789 68 S N -1.168 114.509 115.700 -0.037 0.000 2.345 68 S HA -0.138 4.332 4.470 0.000 0.000 0.220 68 S C 1.870 176.406 174.600 -0.106 0.000 1.031 68 S CA 0.966 59.159 58.200 -0.013 0.000 0.996 68 S CB -1.016 62.257 63.200 0.123 0.000 0.882 68 S HN 0.001 nan 8.310 nan 0.000 0.445 69 I N 1.104 121.600 120.570 -0.123 0.000 2.361 69 I HA -0.118 4.052 4.170 0.000 0.000 0.251 69 I C 2.316 178.285 176.117 -0.247 0.000 1.133 69 I CA 1.215 62.378 61.300 -0.229 0.000 1.413 69 I CB -0.448 37.281 38.000 -0.452 0.000 1.073 69 I HN 0.399 nan 8.210 nan 0.000 0.424 70 A N 1.054 123.756 122.820 -0.195 0.000 1.902 70 A HA -0.203 4.117 4.320 0.000 0.000 0.217 70 A C 2.235 179.754 177.584 -0.108 0.000 1.181 70 A CA 1.747 53.703 52.037 -0.135 0.000 0.623 70 A CB -0.849 18.119 19.000 -0.053 0.000 0.818 70 A HN 0.521 nan 8.150 nan 0.000 0.443 71 I N -0.501 119.970 120.570 -0.166 0.000 2.226 71 I HA -0.206 3.964 4.170 0.000 0.000 0.245 71 I C 2.323 178.270 176.117 -0.285 0.000 1.100 71 I CA 1.134 62.296 61.300 -0.230 0.000 1.374 71 I CB -0.198 37.563 38.000 -0.398 0.000 1.057 71 I HN 0.164 nan 8.210 nan 0.000 0.413 72 V N 1.004 120.692 119.914 -0.376 0.000 2.427 72 V HA -0.251 3.869 4.120 0.000 0.000 0.248 72 V C 2.322 178.236 176.094 -0.300 0.000 1.051 72 V CA 1.521 63.586 62.300 -0.392 0.000 1.048 72 V CB -0.454 31.116 31.823 -0.422 0.000 0.666 72 V HN 0.349 nan 8.190 nan 0.000 0.456 73 L N -0.593 120.418 121.223 -0.354 0.000 2.027 73 L HA -0.130 4.210 4.340 0.000 0.000 0.206 73 L C 2.754 179.391 176.870 -0.388 0.000 1.074 73 L CA 1.444 55.931 54.840 -0.589 0.000 0.745 73 L CB -0.771 40.916 42.059 -0.620 0.000 0.898 73 L HN 0.281 nan 8.230 nan 0.000 0.433 74 E N 0.426 120.583 120.200 -0.072 0.000 2.097 74 E HA -0.270 4.081 4.350 0.000 0.000 0.196 74 E C 2.066 178.684 176.600 0.029 0.000 1.000 74 E CA 1.608 58.076 56.400 0.113 0.000 0.804 74 E CB -0.138 29.644 29.700 0.136 0.000 0.740 74 E HN 0.587 nan 8.360 nan 0.000 0.454 75 E N 0.200 120.378 120.200 -0.037 0.000 2.112 75 E HA -0.032 4.318 4.350 0.000 0.000 0.190 75 E C 2.355 178.936 176.600 -0.033 0.000 0.979 75 E CA 0.209 56.598 56.400 -0.019 0.000 0.814 75 E CB 0.020 29.708 29.700 -0.019 0.000 0.762 75 E HN 0.163 nan 8.360 nan 0.000 0.460 76 L N 0.609 121.794 121.223 -0.065 0.000 2.083 76 L HA -0.175 4.166 4.340 0.000 0.000 0.209 76 L C 2.560 179.411 176.870 -0.032 0.000 1.083 76 L CA 1.007 55.836 54.840 -0.018 0.000 0.752 76 L CB -0.428 41.678 42.059 0.077 0.000 0.899 76 L HN 0.156 nan 8.230 nan 0.000 0.433 77 A N -0.220 122.550 122.820 -0.083 0.000 1.902 77 A HA -0.209 4.111 4.320 0.000 0.000 0.217 77 A C 2.257 179.842 177.584 0.002 0.000 1.181 77 A CA 1.555 53.522 52.037 -0.116 0.000 0.623 77 A CB -0.472 18.395 19.000 -0.222 0.000 0.818 77 A HN 0.355 nan 8.150 nan 0.000 0.443 78 M N -0.734 118.886 119.600 0.033 0.000 2.446 78 M HA -0.006 4.474 4.480 0.000 0.000 0.263 78 M C 1.012 177.323 176.300 0.020 0.000 1.066 78 M CA 0.980 56.308 55.300 0.047 0.000 1.087 78 M CB -0.219 32.411 32.600 0.051 0.000 1.406 78 M HN 0.299 nan 8.290 nan 0.000 0.459 79 L N -1.061 120.160 121.223 -0.002 0.000 2.700 79 L HA 0.274 4.614 4.340 0.000 0.000 0.234 79 L C 1.235 178.088 176.870 -0.027 0.000 1.156 79 L CA 0.098 54.932 54.840 -0.011 0.000 0.946 79 L CB 0.117 42.168 42.059 -0.014 0.000 1.216 79 L HN 0.547 nan 8.230 nan 0.000 0.493 80 G N -0.229 108.550 108.800 -0.035 0.000 2.231 80 G HA2 -0.206 3.754 3.960 0.000 0.000 0.206 80 G HA3 -0.206 3.754 3.960 0.000 0.000 0.206 80 G C 0.403 175.231 174.900 -0.120 0.000 0.996 80 G CA -0.179 44.888 45.100 -0.056 0.000 0.645 80 G HN 0.385 nan 8.290 nan 0.000 0.498 81 A N 0.693 123.407 122.820 -0.178 0.000 2.440 81 A HA 0.613 4.934 4.320 0.000 0.000 0.251 81 A C 0.841 178.119 177.584 -0.509 0.000 1.089 81 A CA 1.035 52.845 52.037 -0.379 0.000 0.779 81 A CB 0.165 18.909 19.000 -0.427 0.000 1.022 81 A HN 1.299 nan 8.150 nan 0.000 0.492 82 N N 0.095 118.455 118.700 -0.567 0.000 2.081 82 N HA 0.195 4.935 4.740 0.000 0.000 0.230 82 N C -1.132 174.179 175.510 -0.331 0.000 1.351 82 N CA 0.004 52.835 53.050 -0.365 0.000 0.840 82 N CB 0.587 39.041 38.487 -0.056 0.000 1.189 82 N HN 0.228 nan 8.380 nan 0.000 0.503 83 V N 1.473 120.995 119.914 -0.654 0.000 2.524 83 V HA 0.533 4.654 4.120 0.000 0.000 0.297 83 V C -1.573 174.168 176.094 -0.587 0.000 1.035 83 V CA -0.577 61.495 62.300 -0.380 0.000 0.867 83 V CB 0.926 32.623 31.823 -0.211 0.000 1.004 83 V HN 0.068 nan 8.190 nan 0.000 0.426 84 F N 4.950 124.902 119.950 0.002 0.000 2.529 84 F HA 0.681 5.208 4.527 0.000 0.000 0.320 84 F C -0.013 175.818 175.800 0.052 0.000 1.118 84 F CA -0.717 57.284 58.000 0.002 0.000 0.915 84 F CB 1.995 40.986 39.000 -0.016 0.000 1.161 84 F HN 0.211 nan 8.300 nan 0.000 0.445 85 I N 3.403 124.107 120.570 0.224 0.000 2.448 85 I HA 0.333 4.503 4.170 0.000 0.000 0.281 85 I C -0.263 175.975 176.117 0.200 0.000 1.027 85 I CA -0.653 60.754 61.300 0.178 0.000 1.111 85 I CB 1.657 39.713 38.000 0.093 0.000 1.236 85 I HN 0.593 nan 8.210 nan 0.000 0.452 86 R N 5.434 126.060 120.500 0.209 0.000 2.438 86 R HA 0.241 4.581 4.340 0.000 0.000 0.287 86 R C -1.748 174.719 176.300 0.277 0.000 1.077 86 R CA -0.029 56.200 56.100 0.215 0.000 1.034 86 R CB 0.829 31.198 30.300 0.115 0.000 0.993 86 R HN 0.514 nan 8.270 nan 0.000 0.459 87 Y N 3.350 123.718 120.300 0.112 0.000 2.322 87 Y HA 0.531 5.081 4.550 0.000 0.000 0.324 87 Y C -0.633 175.319 175.900 0.088 0.000 1.027 87 Y CA -0.236 57.922 58.100 0.095 0.000 1.179 87 Y CB 1.603 40.110 38.460 0.079 0.000 1.136 87 Y HN 0.816 nan 8.280 nan 0.000 0.449 88 G N 2.084 110.737 108.800 -0.245 0.000 2.815 88 G HA2 0.557 4.518 3.960 0.000 0.000 0.305 88 G HA3 0.557 4.518 3.960 0.000 0.000 0.305 88 G C -1.121 173.629 174.900 -0.250 0.000 1.277 88 G CA -0.503 44.458 45.100 -0.231 0.000 0.795 88 G HN 0.615 nan 8.290 nan 0.000 0.528 89 T N -2.739 111.730 114.554 -0.142 0.000 2.950 89 T HA 0.776 5.126 4.350 0.000 0.000 0.288 89 T C -0.300 174.368 174.700 -0.053 0.000 1.035 89 T CA -0.483 61.553 62.100 -0.105 0.000 1.028 89 T CB 2.023 70.835 68.868 -0.093 0.000 1.109 89 T HN 1.051 nan 8.240 nan 0.000 0.514 90 T N -1.042 113.486 114.554 -0.043 0.000 2.786 90 T HA 0.616 4.967 4.350 0.000 0.000 0.316 90 T C -0.909 173.777 174.700 -0.024 0.000 1.503 90 T CA -0.379 61.711 62.100 -0.017 0.000 1.019 90 T CB 1.228 70.091 68.868 -0.009 0.000 1.415 90 T HN 1.178 nan 8.240 nan 0.000 0.496 91 G N 1.270 110.069 108.800 -0.001 0.000 2.368 91 G HA2 0.659 4.619 3.960 0.000 0.000 0.320 91 G HA3 0.659 4.619 3.960 0.000 0.000 0.320 91 G C 0.016 174.913 174.900 -0.005 0.000 1.158 91 G CA -0.102 44.992 45.100 -0.010 0.000 0.912 91 G HN 0.980 nan 8.290 nan 0.000 0.456 92 A N 2.188 124.980 122.820 -0.047 0.000 2.407 92 A HA 0.521 4.841 4.320 0.000 0.000 0.248 92 A C 0.963 178.520 177.584 -0.046 0.000 1.082 92 A CA -0.409 51.583 52.037 -0.076 0.000 0.785 92 A CB 0.526 19.430 19.000 -0.160 0.000 1.020 92 A HN 0.727 nan 8.150 nan 0.000 0.489 93 L N 1.853 123.046 121.223 -0.050 0.000 2.640 93 L HA 0.158 4.498 4.340 0.000 0.000 0.230 93 L C -0.104 176.714 176.870 -0.087 0.000 1.123 93 L CA 0.076 54.910 54.840 -0.009 0.000 0.900 93 L CB 0.081 42.166 42.059 0.044 0.000 1.146 93 L HN 0.629 nan 8.230 nan 0.000 0.484 94 V N -5.150 114.629 119.914 -0.225 0.000 2.680 94 V HA 0.452 4.572 4.120 0.000 0.000 0.309 94 V C -2.229 173.618 176.094 -0.412 0.000 1.052 94 V CA -1.744 60.339 62.300 -0.361 0.000 0.908 94 V CB 1.588 33.005 31.823 -0.677 0.000 1.001 94 V HN -0.166 nan 8.190 nan 0.000 0.431 95 P HA -0.056 nan 4.420 nan 0.000 0.217 95 P C 1.274 178.486 177.300 -0.147 0.000 1.151 95 P CA 1.299 64.310 63.100 -0.148 0.000 0.828 95 P CB -0.186 31.498 31.700 -0.027 0.000 0.788 96 Y N -1.364 118.878 120.300 -0.097 0.000 2.680 96 Y HA 0.182 4.732 4.550 0.000 0.000 0.303 96 Y C 0.507 176.282 175.900 -0.209 0.000 1.166 96 Y CA -0.615 57.420 58.100 -0.108 0.000 1.344 96 Y CB -1.446 36.964 38.460 -0.082 0.000 1.002 96 Y HN -0.127 nan 8.280 nan 0.000 0.537 97 I N 2.641 122.947 120.570 -0.439 0.000 2.354 97 I HA 0.189 4.359 4.170 0.000 0.000 0.292 97 I C -0.508 175.503 176.117 -0.177 0.000 0.989 97 I CA -0.692 60.349 61.300 -0.431 0.000 1.188 97 I CB 0.899 38.519 38.000 -0.634 0.000 1.342 97 I HN 0.152 nan 8.210 nan 0.000 0.457 98 N N 6.500 125.172 118.700 -0.047 0.000 2.482 98 N HA 0.481 5.221 4.740 0.000 0.000 0.279 98 N C -0.446 175.010 175.510 -0.090 0.000 1.182 98 N CA -0.673 52.349 53.050 -0.046 0.000 0.969 98 N CB 1.511 40.003 38.487 0.008 0.000 1.201 98 N HN 0.376 nan 8.380 nan 0.000 0.523 99 L N 0.283 121.424 121.223 -0.137 0.000 2.456 99 L HA 0.152 4.492 4.340 0.000 0.000 0.272 99 L C 1.661 178.425 176.870 -0.177 0.000 1.189 99 L CA 0.277 54.994 54.840 -0.206 0.000 0.846 99 L CB 0.035 41.904 42.059 -0.317 0.000 1.111 99 L HN 0.904 nan 8.230 nan 0.000 0.475 100 G N 1.078 109.749 108.800 -0.216 0.000 2.253 100 G HA2 -0.218 3.742 3.960 0.000 0.000 0.251 100 G HA3 -0.218 3.742 3.960 0.000 0.000 0.251 100 G C 0.265 174.916 174.900 -0.415 0.000 0.998 100 G CA -0.081 44.871 45.100 -0.247 0.000 0.621 100 G HN 0.654 nan 8.290 nan 0.000 0.524 101 E N -0.440 119.588 120.200 -0.287 0.000 2.342 101 E HA 0.553 4.903 4.350 0.000 0.000 0.257 101 E C -0.389 176.008 176.600 -0.338 0.000 1.150 101 E CA -0.413 55.831 56.400 -0.260 0.000 0.926 101 E CB 0.598 30.349 29.700 0.084 0.000 1.074 101 E HN 0.425 nan 8.360 nan 0.000 0.449 102 Y N -0.305 120.141 120.300 0.242 0.000 2.534 102 Y HA 0.503 5.053 4.550 0.000 0.000 0.329 102 Y C 0.211 176.236 175.900 0.207 0.000 1.154 102 Y CA -0.870 57.355 58.100 0.208 0.000 1.192 102 Y CB 1.218 39.821 38.460 0.237 0.000 1.275 102 Y HN 0.217 nan 8.280 nan 0.000 0.491 103 I N 3.081 123.819 120.570 0.280 0.000 2.468 103 I HA 0.307 4.477 4.170 0.000 0.000 0.284 103 I C -1.110 175.064 176.117 0.095 0.000 1.038 103 I CA -0.443 60.983 61.300 0.209 0.000 1.083 103 I CB 1.343 39.437 38.000 0.157 0.000 1.223 103 I HN 0.442 nan 8.210 nan 0.000 0.443 104 I N 6.821 127.418 120.570 0.045 0.000 2.337 104 I HA 0.176 4.347 4.170 0.000 0.000 0.291 104 I C 0.122 176.266 176.117 0.046 0.000 1.046 104 I CA -0.608 60.655 61.300 -0.061 0.000 1.324 104 I CB 1.170 39.044 38.000 -0.211 0.000 1.409 104 I HN 0.197 nan 8.210 nan 0.000 0.494 105 V N 5.834 125.802 119.914 0.091 0.000 2.555 105 V HA 0.046 4.166 4.120 0.000 0.000 0.286 105 V C 1.281 177.435 176.094 0.099 0.000 1.044 105 V CA 0.189 62.587 62.300 0.164 0.000 1.026 105 V CB 1.017 33.023 31.823 0.304 0.000 0.981 105 V HN 0.929 nan 8.190 nan 0.000 0.480 106 T N 0.250 114.855 114.554 0.085 0.000 3.010 106 T HA 0.497 4.847 4.350 0.000 0.000 0.257 106 T C 0.563 175.259 174.700 -0.007 0.000 1.020 106 T CA 0.382 62.485 62.100 0.004 0.000 0.938 106 T CB 0.533 69.429 68.868 0.047 0.000 1.049 106 T HN 1.127 nan 8.240 nan 0.000 0.522 107 G N -0.046 108.830 108.800 0.126 0.000 2.519 107 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 107 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 107 G C -1.977 173.126 174.900 0.337 0.000 1.507 107 G CA -0.381 44.833 45.100 0.190 0.000 0.806 107 G HN 0.602 nan 8.290 nan 0.000 0.523 108 A N 0.492 123.539 122.820 0.377 0.000 2.359 108 A HA 0.862 5.183 4.320 0.000 0.000 0.303 108 A C 0.089 177.870 177.584 0.327 0.000 1.066 108 A CA -0.394 51.822 52.037 0.297 0.000 0.730 108 A CB 1.563 20.687 19.000 0.207 0.000 1.211 108 A HN 1.110 nan 8.150 nan 0.000 0.439 109 S N 0.845 116.722 115.700 0.294 0.000 2.646 109 S HA 0.811 5.282 4.470 0.000 0.000 0.276 109 S C -0.774 174.071 174.600 0.408 0.000 1.222 109 S CA -0.108 58.285 58.200 0.322 0.000 1.014 109 S CB 0.650 64.035 63.200 0.307 0.000 0.991 109 S HN 1.020 nan 8.310 nan 0.000 0.533 110 Y N -1.137 119.229 120.300 0.110 0.000 2.677 110 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 110 Y C -1.241 174.709 175.900 0.084 0.000 1.196 110 Y CA -1.394 56.734 58.100 0.047 0.000 1.059 110 Y CB 0.379 38.687 38.460 -0.255 0.000 1.315 110 Y HN 0.393 nan 8.280 nan 0.000 0.455 111 N N 2.035 120.857 118.700 0.203 0.000 2.498 111 N HA 0.227 4.967 4.740 0.000 0.000 0.287 111 N C -0.765 174.775 175.510 0.049 0.000 1.097 111 N CA -0.541 52.577 53.050 0.113 0.000 0.973 111 N CB 1.585 40.220 38.487 0.247 0.000 1.153 111 N HN 0.753 nan 8.380 nan 0.000 0.472 112 Q N 0.143 119.925 119.800 -0.030 0.000 2.492 112 Q HA 0.416 4.756 4.340 0.000 0.000 0.238 112 Q C 0.642 176.743 176.000 0.169 0.000 1.045 112 Q CA 0.455 56.285 55.803 0.045 0.000 0.934 112 Q CB 0.549 29.287 28.738 0.000 0.000 1.276 112 Q HN 0.846 nan 8.270 nan 0.000 0.521 113 G N -0.670 108.287 108.800 0.262 0.000 2.318 113 G HA2 0.111 4.072 3.960 0.000 0.000 0.367 113 G HA3 0.111 4.072 3.960 0.000 0.000 0.367 113 G C 0.326 175.448 174.900 0.371 0.000 1.260 113 G CA -0.263 44.989 45.100 0.253 0.000 1.055 113 G HN 1.057 nan 8.290 nan 0.000 0.484 114 G N -0.224 108.736 108.800 0.266 0.000 2.896 114 G HA2 -0.273 3.687 3.960 0.000 0.000 0.412 114 G HA3 -0.273 3.687 3.960 0.000 0.000 0.412 114 G C 1.797 176.830 174.900 0.222 0.000 0.986 114 G CA 2.449 47.687 45.100 0.229 0.000 0.812 114 G HN 1.899 nan 8.290 nan 0.000 0.907 115 L N -0.576 120.723 121.223 0.126 0.000 2.021 115 L HA -0.126 4.215 4.340 0.000 0.000 0.215 115 L C 2.952 179.833 176.870 0.018 0.000 1.074 115 L CA 2.780 57.615 54.840 -0.009 0.000 0.760 115 L CB -0.383 41.569 42.059 -0.179 0.000 0.889 115 L HN 0.467 nan 8.230 nan 0.000 0.433 116 F N -1.636 118.430 119.950 0.193 0.000 2.171 116 F HA -0.270 4.257 4.527 0.000 0.000 0.300 116 F C 2.359 178.300 175.800 0.235 0.000 1.090 116 F CA 1.729 59.850 58.000 0.202 0.000 1.293 116 F CB -0.905 38.233 39.000 0.231 0.000 1.013 116 F HN 0.160 nan 8.300 nan 0.000 0.486 117 Y N 1.116 121.584 120.300 0.280 0.000 2.200 117 Y HA -0.215 4.336 4.550 0.000 0.000 0.290 117 Y C 2.390 178.350 175.900 0.100 0.000 1.137 117 Y CA 1.574 59.778 58.100 0.174 0.000 1.163 117 Y CB -0.814 37.728 38.460 0.136 0.000 0.988 117 Y HN 0.099 nan 8.280 nan 0.000 0.518 118 Q N -1.516 118.253 119.800 -0.051 0.000 2.124 118 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 118 Q C 1.892 177.746 176.000 -0.243 0.000 0.977 118 Q CA 1.925 57.584 55.803 -0.241 0.000 0.850 118 Q CB -0.274 28.340 28.738 -0.208 0.000 0.901 118 Q HN 0.557 nan 8.270 nan 0.000 0.429 119 Y N -0.192 120.039 120.300 -0.115 0.000 2.231 119 Y HA -0.044 4.506 4.550 0.000 0.000 0.294 119 Y C 1.855 177.706 175.900 -0.082 0.000 1.120 119 Y CA 0.776 58.809 58.100 -0.111 0.000 1.141 119 Y CB 0.141 38.518 38.460 -0.138 0.000 1.022 119 Y HN 0.016 nan 8.280 nan 0.000 0.523 120 L N -0.822 120.488 121.223 0.145 0.000 2.492 120 L HA -0.009 4.331 4.340 0.000 0.000 0.223 120 L C 0.931 177.820 176.870 0.032 0.000 1.132 120 L CA 0.610 55.515 54.840 0.108 0.000 0.850 120 L CB -0.226 41.944 42.059 0.186 0.000 0.966 120 L HN 0.184 nan 8.230 nan 0.000 0.454 121 R N 0.182 120.627 120.500 -0.091 0.000 4.016 121 R HA -0.204 4.136 4.340 0.000 0.000 0.385 121 R C -0.364 175.890 176.300 -0.077 0.000 1.158 121 R CA 1.294 57.276 56.100 -0.197 0.000 1.117 121 R CB -1.519 28.722 30.300 -0.099 0.000 1.635 121 R HN 0.685 nan 8.270 nan 0.000 0.560 122 D N -2.622 117.848 120.400 0.116 0.000 2.738 122 D HA 0.056 4.697 4.640 0.000 0.000 0.308 122 D C -0.565 175.949 176.300 0.356 0.000 1.311 122 D CA -0.821 53.366 54.000 0.311 0.000 0.799 122 D CB -0.248 40.657 40.800 0.174 0.000 1.332 122 D HN -0.143 nan 8.370 nan 0.000 0.441 123 N N -0.499 118.355 118.700 0.256 0.000 2.314 123 N HA 0.295 5.035 4.740 0.000 0.000 0.200 123 N C 0.197 175.786 175.510 0.132 0.000 1.135 123 N CA 0.134 53.295 53.050 0.186 0.000 0.835 123 N CB 0.326 38.866 38.487 0.089 0.000 0.989 123 N HN 0.553 nan 8.380 nan 0.000 0.478 124 A N 0.393 123.293 122.820 0.132 0.000 2.520 124 A HA 0.067 4.388 4.320 0.000 0.000 0.235 124 A C 0.465 178.119 177.584 0.117 0.000 1.065 124 A CA -0.016 52.080 52.037 0.099 0.000 0.764 124 A CB 0.202 19.258 19.000 0.092 0.000 1.002 124 A HN 0.392 nan 8.150 nan 0.000 0.502 125 C N 3.675 123.019 119.300 0.074 0.000 2.210 125 C HA 0.357 4.817 4.460 0.000 0.000 0.377 125 C C 0.617 175.686 174.990 0.131 0.000 1.037 125 C CA -0.667 58.398 59.018 0.078 0.000 1.405 125 C CB -1.959 25.770 27.740 -0.018 0.000 1.802 125 C HN 0.555 nan 8.230 nan 0.000 0.495 126 V N 3.757 123.788 119.914 0.195 0.000 2.572 126 V HA 0.258 4.378 4.120 0.000 0.000 0.291 126 V C 1.054 177.255 176.094 0.178 0.000 1.039 126 V CA -0.099 62.295 62.300 0.157 0.000 1.055 126 V CB 0.732 32.642 31.823 0.145 0.000 0.969 126 V HN 0.908 nan 8.190 nan 0.000 0.482 127 A N 4.387 127.281 122.820 0.123 0.000 2.553 127 A HA 0.166 4.486 4.320 0.000 0.000 0.258 127 A C 0.789 178.457 177.584 0.140 0.000 1.069 127 A CA 0.510 52.621 52.037 0.123 0.000 0.767 127 A CB -0.024 19.018 19.000 0.071 0.000 0.997 127 A HN 0.839 nan 8.150 nan 0.000 0.512 128 S N 2.680 118.499 115.700 0.199 0.000 2.695 128 S HA 0.511 4.982 4.470 0.000 0.000 0.275 128 S C 0.263 174.996 174.600 0.221 0.000 1.203 128 S CA 0.080 58.419 58.200 0.233 0.000 1.061 128 S CB -0.628 62.718 63.200 0.243 0.000 1.152 128 S HN 1.115 nan 8.310 nan 0.000 0.495 129 T N 2.381 116.952 114.554 0.028 0.000 2.906 129 T HA 0.734 5.084 4.350 0.000 0.000 0.295 129 T C -3.123 171.214 174.700 -0.606 0.000 1.075 129 T CA -1.990 59.940 62.100 -0.283 0.000 1.005 129 T CB 1.923 70.722 68.868 -0.114 0.000 1.136 129 T HN 0.298 nan 8.240 nan 0.000 0.498 130 P HA 0.337 nan 4.420 nan 0.000 0.282 130 P C -0.871 176.303 177.300 -0.210 0.000 1.287 130 P CA -0.326 62.360 63.100 -0.689 0.000 0.792 130 P CB 0.534 31.798 31.700 -0.726 0.000 1.163 131 D N -0.760 119.600 120.400 -0.067 0.000 2.383 131 D HA 0.025 4.665 4.640 0.000 0.000 0.252 131 D C 0.968 177.291 176.300 0.039 0.000 1.166 131 D CA -0.120 53.895 54.000 0.025 0.000 0.879 131 D CB -0.108 40.725 40.800 0.055 0.000 1.164 131 D HN 0.204 nan 8.370 nan 0.000 0.462 132 F N 3.099 123.016 119.950 -0.055 0.000 2.069 132 F HA -0.171 4.356 4.527 0.000 0.000 0.298 132 F C 1.914 177.695 175.800 -0.031 0.000 1.113 132 F CA 1.585 59.557 58.000 -0.047 0.000 1.214 132 F CB 0.127 39.106 39.000 -0.034 0.000 0.978 132 F HN 0.536 nan 8.300 nan 0.000 0.474 133 E N 0.044 120.294 120.200 0.083 0.000 2.023 133 E HA -0.289 4.061 4.350 0.000 0.000 0.196 133 E C 2.060 178.606 176.600 -0.090 0.000 1.003 133 E CA 1.616 58.008 56.400 -0.013 0.000 0.809 133 E CB -0.568 29.164 29.700 0.053 0.000 0.755 133 E HN 0.340 nan 8.360 nan 0.000 0.449 134 L N 0.997 122.192 121.223 -0.045 0.000 2.079 134 L HA -0.174 4.166 4.340 0.000 0.000 0.210 134 L C 2.213 179.030 176.870 -0.089 0.000 1.081 134 L CA 1.856 56.668 54.840 -0.046 0.000 0.752 134 L CB -0.553 41.504 42.059 -0.004 0.000 0.896 134 L HN 0.082 nan 8.230 nan 0.000 0.433 135 T N -0.637 113.834 114.554 -0.139 0.000 2.857 135 T HA -0.088 4.263 4.350 0.000 0.000 0.266 135 T C 1.722 176.284 174.700 -0.229 0.000 1.048 135 T CA 1.198 63.193 62.100 -0.174 0.000 1.139 135 T CB -0.245 68.505 68.868 -0.197 0.000 0.874 135 T HN 0.337 nan 8.240 nan 0.000 0.455 136 N N 1.220 119.735 118.700 -0.309 0.000 2.188 136 N HA -0.003 4.737 4.740 0.000 0.000 0.184 136 N C 1.837 177.244 175.510 -0.171 0.000 1.018 136 N CA 0.911 53.789 53.050 -0.286 0.000 0.858 136 N CB -0.095 38.175 38.487 -0.362 0.000 0.989 136 N HN 0.424 nan 8.380 nan 0.000 0.426 137 K N 0.663 120.984 120.400 -0.131 0.000 2.097 137 K HA -0.028 4.293 4.320 0.000 0.000 0.206 137 K C 2.088 178.648 176.600 -0.066 0.000 1.049 137 K CA 0.567 56.806 56.287 -0.079 0.000 0.933 137 K CB -0.116 32.350 32.500 -0.056 0.000 0.717 137 K HN 0.138 nan 8.250 nan 0.000 0.442 138 L N 0.561 121.736 121.223 -0.080 0.000 2.017 138 L HA -0.213 4.127 4.340 0.000 0.000 0.208 138 L C 2.309 179.134 176.870 -0.074 0.000 1.073 138 L CA 0.998 55.812 54.840 -0.043 0.000 0.745 138 L CB -0.355 41.639 42.059 -0.107 0.000 0.894 138 L HN -0.001 nan 8.230 nan 0.000 0.432 139 V N -0.587 119.197 119.914 -0.218 0.000 2.287 139 V HA -0.333 3.788 4.120 0.000 0.000 0.248 139 V C 2.525 178.508 176.094 -0.186 0.000 1.053 139 V CA 2.449 64.536 62.300 -0.354 0.000 1.027 139 V CB -0.884 30.774 31.823 -0.274 0.000 0.646 139 V HN 0.507 nan 8.190 nan 0.000 0.447 140 T N -0.446 114.053 114.554 -0.092 0.000 2.720 140 T HA -0.212 4.138 4.350 0.000 0.000 0.268 140 T C 2.152 176.842 174.700 -0.017 0.000 1.037 140 T CA 1.893 63.971 62.100 -0.037 0.000 1.144 140 T CB -0.317 68.531 68.868 -0.035 0.000 0.864 140 T HN 0.469 nan 8.240 nan 0.000 0.444 141 S N 0.824 116.518 115.700 -0.011 0.000 2.353 141 S HA -0.061 4.409 4.470 0.000 0.000 0.222 141 S C 1.704 176.259 174.600 -0.074 0.000 1.035 141 S CA 1.169 59.346 58.200 -0.037 0.000 1.025 141 S CB -0.552 62.625 63.200 -0.040 0.000 0.902 141 S HN 0.405 nan 8.310 nan 0.000 0.440 142 F N 1.430 121.265 119.950 -0.193 0.000 2.202 142 F HA -0.089 4.438 4.527 0.000 0.000 0.301 142 F C 2.855 178.646 175.800 -0.015 0.000 1.082 142 F CA 1.124 59.025 58.000 -0.164 0.000 1.313 142 F CB -0.697 38.124 39.000 -0.299 0.000 1.024 142 F HN 0.188 nan 8.300 nan 0.000 0.495 143 S N -0.471 115.326 115.700 0.162 0.000 2.395 143 S HA -0.158 4.312 4.470 0.000 0.000 0.225 143 S C 2.204 176.857 174.600 0.088 0.000 1.027 143 S CA 0.882 59.204 58.200 0.203 0.000 0.965 143 S CB -0.256 63.066 63.200 0.204 0.000 0.812 143 S HN 0.318 nan 8.310 nan 0.000 0.482 144 K N 0.377 120.795 120.400 0.031 0.000 2.209 144 K HA 0.005 4.325 4.320 0.000 0.000 0.204 144 K C 1.509 178.101 176.600 -0.015 0.000 1.048 144 K CA 0.939 57.227 56.287 0.001 0.000 0.940 144 K CB -0.002 32.485 32.500 -0.021 0.000 0.729 144 K HN 0.270 nan 8.250 nan 0.000 0.451 145 R N 0.551 121.029 120.500 -0.038 0.000 2.466 145 R HA 0.135 4.475 4.340 0.000 0.000 0.279 145 R C -0.397 175.903 176.300 -0.000 0.000 0.976 145 R CA -0.112 55.955 56.100 -0.055 0.000 1.081 145 R CB 0.219 30.426 30.300 -0.155 0.000 1.215 145 R HN 0.210 nan 8.270 nan 0.000 0.546 146 N N 1.283 120.011 118.700 0.047 0.000 2.714 146 N HA -0.203 4.537 4.740 0.000 0.000 0.252 146 N C -0.920 174.665 175.510 0.124 0.000 1.014 146 N CA 0.976 54.074 53.050 0.080 0.000 0.735 146 N CB -1.044 37.474 38.487 0.051 0.000 0.924 146 N HN 0.321 nan 8.380 nan 0.000 0.540 147 L N -0.008 121.334 121.223 0.198 0.000 2.289 147 L HA 0.295 4.635 4.340 0.000 0.000 0.285 147 L C 0.883 178.004 176.870 0.418 0.000 1.049 147 L CA -0.910 54.127 54.840 0.328 0.000 0.804 147 L CB 1.237 43.483 42.059 0.312 0.000 1.195 147 L HN -0.108 nan 8.230 nan 0.000 0.428 148 K N 4.146 124.737 120.400 0.318 0.000 2.378 148 K HA 0.204 4.524 4.320 0.000 0.000 0.288 148 K C -1.129 175.602 176.600 0.217 0.000 1.057 148 K CA 0.200 56.557 56.287 0.116 0.000 0.971 148 K CB -0.053 32.474 32.500 0.044 0.000 0.975 148 K HN 0.369 nan 8.250 nan 0.000 0.475 149 Y N 2.003 122.298 120.300 -0.010 0.000 2.553 149 Y HA 0.604 5.155 4.550 0.000 0.000 0.347 149 Y C -1.530 174.218 175.900 -0.252 0.000 1.019 149 Y CA -1.424 56.684 58.100 0.013 0.000 1.032 149 Y CB 0.917 39.412 38.460 0.058 0.000 1.284 149 Y HN 0.381 nan 8.280 nan 0.000 0.466 150 Y N 0.956 121.391 120.300 0.225 0.000 2.485 150 Y HA 0.696 5.247 4.550 0.000 0.000 0.345 150 Y C -0.799 175.246 175.900 0.241 0.000 0.998 150 Y CA -1.420 56.779 58.100 0.165 0.000 1.059 150 Y CB 2.399 40.956 38.460 0.162 0.000 1.234 150 Y HN 0.569 nan 8.280 nan 0.000 0.461 151 V N 2.098 122.218 119.914 0.344 0.000 2.448 151 V HA 0.934 5.055 4.120 0.000 0.000 0.295 151 V C 0.085 176.300 176.094 0.200 0.000 1.025 151 V CA -0.184 62.261 62.300 0.241 0.000 0.859 151 V CB 0.995 32.939 31.823 0.202 0.000 0.988 151 V HN 0.985 nan 8.190 nan 0.000 0.431 152 G N 3.895 112.794 108.800 0.164 0.000 2.342 152 G HA2 0.297 4.258 3.960 0.000 0.000 0.297 152 G HA3 0.297 4.258 3.960 0.000 0.000 0.297 152 G C -1.727 173.256 174.900 0.138 0.000 1.313 152 G CA -0.863 44.325 45.100 0.147 0.000 0.830 152 G HN 0.470 nan 8.290 nan 0.000 0.506 153 N N -0.454 118.329 118.700 0.137 0.000 2.495 153 N HA 0.644 5.384 4.740 0.000 0.000 0.280 153 N C 0.220 175.818 175.510 0.148 0.000 1.168 153 N CA -0.179 52.964 53.050 0.154 0.000 0.978 153 N CB 1.925 40.505 38.487 0.155 0.000 1.191 153 N HN 1.015 nan 8.380 nan 0.000 0.497 154 V N -1.956 118.051 119.914 0.155 0.000 3.074 154 V HA 0.669 4.789 4.120 0.000 0.000 0.314 154 V C -0.913 175.253 176.094 0.120 0.000 1.117 154 V CA -1.051 61.318 62.300 0.115 0.000 1.014 154 V CB 1.826 33.692 31.823 0.070 0.000 1.057 154 V HN 0.457 nan 8.190 nan 0.000 0.438 155 F N 2.022 121.892 119.950 -0.132 0.000 2.411 155 F HA 0.745 5.272 4.527 0.000 0.000 0.352 155 F C 0.258 175.898 175.800 -0.266 0.000 1.123 155 F CA -0.738 57.062 58.000 -0.334 0.000 1.044 155 F CB 1.429 39.953 39.000 -0.793 0.000 1.135 155 F HN 0.580 nan 8.300 nan 0.000 0.461 156 S N 4.713 119.946 115.700 -0.778 0.000 2.409 156 S HA 0.236 4.706 4.470 0.000 0.000 0.308 156 S C 0.007 173.928 174.600 -1.133 0.000 1.080 156 S CA -0.407 57.362 58.200 -0.718 0.000 1.081 156 S CB 0.414 63.428 63.200 -0.310 0.000 1.009 156 S HN 0.708 nan 8.310 nan 0.000 0.502 157 S N 1.704 116.745 115.700 -1.099 0.000 2.586 157 S HA 0.234 4.705 4.470 0.000 0.000 0.274 157 S C 0.428 174.900 174.600 -0.213 0.000 1.281 157 S CA -0.623 57.156 58.200 -0.701 0.000 1.035 157 S CB 0.584 63.593 63.200 -0.318 0.000 0.962 157 S HN 0.630 nan 8.310 nan 0.000 0.512 158 D N 1.842 122.222 120.400 -0.033 0.000 2.392 158 D HA 0.227 4.868 4.640 0.000 0.000 0.206 158 D C 0.043 176.399 176.300 0.092 0.000 1.046 158 D CA 0.324 54.352 54.000 0.047 0.000 0.865 158 D CB 0.519 41.379 40.800 0.100 0.000 0.969 158 D HN 0.500 nan 8.370 nan 0.000 0.509 159 A N 0.588 123.477 122.820 0.115 0.000 2.536 159 A HA 0.274 4.595 4.320 0.000 0.000 0.329 159 A C 0.298 177.952 177.584 0.117 0.000 1.321 159 A CA -0.640 51.484 52.037 0.144 0.000 0.804 159 A CB -0.132 18.960 19.000 0.153 0.000 1.126 159 A HN -0.011 nan 8.150 nan 0.000 0.480 160 F N 1.713 121.628 119.950 -0.057 0.000 2.120 160 F HA -0.230 4.297 4.527 0.000 0.000 0.300 160 F C 1.161 176.742 175.800 -0.365 0.000 1.095 160 F CA 2.366 60.221 58.000 -0.241 0.000 1.249 160 F CB -0.009 38.801 39.000 -0.317 0.000 0.995 160 F HN 0.683 nan 8.300 nan 0.000 0.480 161 Y N -0.097 120.297 120.300 0.157 0.000 2.457 161 Y HA 0.443 4.993 4.550 0.000 0.000 0.263 161 Y C 1.165 177.070 175.900 0.008 0.000 1.164 161 Y CA -0.248 57.886 58.100 0.057 0.000 1.274 161 Y CB -0.753 37.786 38.460 0.132 0.000 1.097 161 Y HN 0.040 nan 8.280 nan 0.000 0.523 162 A N 0.865 123.752 122.820 0.112 0.000 2.483 162 A HA 0.133 4.453 4.320 0.000 0.000 0.238 162 A C 0.049 177.666 177.584 0.054 0.000 1.070 162 A CA -0.242 51.858 52.037 0.106 0.000 0.770 162 A CB 0.089 19.169 19.000 0.132 0.000 1.008 162 A HN 0.428 nan 8.150 nan 0.000 0.497 163 E N 0.421 120.664 120.200 0.072 0.000 2.216 163 E HA 0.443 4.794 4.350 0.000 0.000 0.279 163 E C -1.223 175.429 176.600 0.087 0.000 0.997 163 E CA -0.239 56.192 56.400 0.052 0.000 0.817 163 E CB 1.271 31.001 29.700 0.050 0.000 1.096 163 E HN 0.546 nan 8.360 nan 0.000 0.393 164 D N 2.110 122.568 120.400 0.098 0.000 2.613 164 D HA 0.001 4.641 4.640 0.000 0.000 0.230 164 D C 0.173 176.553 176.300 0.134 0.000 1.365 164 D CA -0.329 53.765 54.000 0.157 0.000 0.976 164 D CB 0.851 41.849 40.800 0.331 0.000 1.415 164 D HN 0.568 nan 8.370 nan 0.000 0.589 165 E N 1.917 122.164 120.200 0.079 0.000 2.268 165 E HA -0.107 4.243 4.350 0.000 0.000 0.195 165 E C 0.256 176.892 176.600 0.061 0.000 0.995 165 E CA 0.918 57.353 56.400 0.057 0.000 0.836 165 E CB 0.187 29.905 29.700 0.030 0.000 0.763 165 E HN 0.481 nan 8.360 nan 0.000 0.491 166 E N -0.242 119.993 120.200 0.058 0.000 2.558 166 E HA 0.093 4.444 4.350 0.000 0.000 0.205 166 E C 0.413 177.029 176.600 0.026 0.000 1.006 166 E CA -0.490 55.917 56.400 0.012 0.000 0.961 166 E CB -0.016 29.645 29.700 -0.064 0.000 1.044 166 E HN 0.132 nan 8.360 nan 0.000 0.465 167 F N 1.701 121.649 119.950 -0.003 0.000 2.037 167 F HA -0.399 4.128 4.527 0.000 0.000 0.296 167 F C 2.050 177.909 175.800 0.098 0.000 1.132 167 F CA 1.978 60.032 58.000 0.089 0.000 1.211 167 F CB -0.387 38.685 39.000 0.120 0.000 0.951 167 F HN -0.118 nan 8.300 nan 0.000 0.503 168 V N 0.390 120.457 119.914 0.255 0.000 2.287 168 V HA -0.360 3.760 4.120 0.000 0.000 0.248 168 V C 2.383 178.474 176.094 -0.004 0.000 1.053 168 V CA 2.438 64.818 62.300 0.134 0.000 1.027 168 V CB -0.813 31.091 31.823 0.135 0.000 0.646 168 V HN 0.328 nan 8.190 nan 0.000 0.447 169 K N 0.055 120.434 120.400 -0.034 0.000 2.026 169 K HA -0.216 4.104 4.320 0.000 0.000 0.208 169 K C 2.291 178.786 176.600 -0.175 0.000 1.048 169 K CA 1.614 57.853 56.287 -0.081 0.000 0.929 169 K CB -0.272 32.185 32.500 -0.071 0.000 0.713 169 K HN 0.417 nan 8.250 nan 0.000 0.439 170 K N 0.527 120.753 120.400 -0.290 0.000 1.987 170 K HA -0.209 4.111 4.320 0.000 0.000 0.216 170 K C 1.913 178.138 176.600 -0.624 0.000 1.051 170 K CA 2.048 58.012 56.287 -0.539 0.000 0.942 170 K CB -0.254 31.766 32.500 -0.801 0.000 0.722 170 K HN 0.219 nan 8.250 nan 0.000 0.444 171 W N 0.948 122.006 121.300 -0.403 0.000 2.436 171 W HA -0.115 4.545 4.660 0.000 0.000 0.284 171 W C 2.687 179.077 176.519 -0.216 0.000 1.225 171 W CA 0.932 58.035 57.345 -0.404 0.000 1.271 171 W CB -0.188 28.898 29.460 -0.623 0.000 1.114 171 W HN 0.316 nan 8.180 nan 0.000 0.559 172 S N -0.290 115.414 115.700 0.007 0.000 2.387 172 S HA -0.174 4.296 4.470 0.000 0.000 0.226 172 S C 1.833 176.430 174.600 -0.006 0.000 1.026 172 S CA 1.230 59.440 58.200 0.017 0.000 0.972 172 S CB -1.069 62.132 63.200 0.002 0.000 0.814 172 S HN 0.179 nan 8.310 nan 0.000 0.477 173 S N 0.993 116.657 115.700 -0.060 0.000 2.607 173 S HA 0.180 4.650 4.470 0.000 0.000 0.224 173 S C 1.406 175.965 174.600 -0.069 0.000 0.969 173 S CA -0.223 57.938 58.200 -0.063 0.000 0.927 173 S CB -0.395 62.749 63.200 -0.094 0.000 0.772 173 S HN 0.537 nan 8.310 nan 0.000 0.533 174 R N 0.423 120.883 120.500 -0.067 0.000 2.466 174 R HA 0.319 4.659 4.340 0.000 0.000 0.279 174 R C 1.226 177.551 176.300 0.041 0.000 0.976 174 R CA 0.352 56.426 56.100 -0.044 0.000 1.081 174 R CB 0.074 30.316 30.300 -0.097 0.000 1.215 174 R HN 0.546 nan 8.270 nan 0.000 0.546 175 G N 0.866 109.695 108.800 0.048 0.000 2.157 175 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 175 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 175 G C -0.356 174.607 174.900 0.106 0.000 0.979 175 G CA -0.373 44.773 45.100 0.076 0.000 0.650 175 G HN 0.327 nan 8.290 nan 0.000 0.529 176 N N 0.329 119.101 118.700 0.121 0.000 2.421 176 N HA 0.543 5.283 4.740 0.000 0.000 0.285 176 N C 1.484 177.049 175.510 0.092 0.000 1.027 176 N CA 0.013 53.144 53.050 0.134 0.000 0.918 176 N CB 1.304 39.906 38.487 0.191 0.000 1.152 176 N HN 0.447 nan 8.380 nan 0.000 0.485 177 I N -2.014 118.601 120.570 0.074 0.000 3.956 177 I HA 0.495 4.665 4.170 0.000 0.000 0.333 177 I C 0.381 176.491 176.117 -0.012 0.000 1.302 177 I CA -0.149 61.156 61.300 0.008 0.000 1.122 177 I CB 0.320 38.326 38.000 0.009 0.000 1.013 177 I HN 0.275 nan 8.210 nan 0.000 0.405 178 A N 0.613 123.457 122.820 0.041 0.000 2.586 178 A HA 0.729 5.049 4.320 0.000 0.000 0.290 178 A C -1.536 176.092 177.584 0.074 0.000 1.086 178 A CA -0.454 51.607 52.037 0.041 0.000 0.665 178 A CB 1.964 20.976 19.000 0.021 0.000 1.279 178 A HN 0.063 nan 8.150 nan 0.000 0.423 179 V N 0.937 120.896 119.914 0.075 0.000 2.577 179 V HA 0.804 4.924 4.120 0.000 0.000 0.303 179 V C -0.689 175.404 176.094 -0.002 0.000 1.042 179 V CA 0.178 62.519 62.300 0.067 0.000 0.872 179 V CB 1.474 33.443 31.823 0.244 0.000 0.998 179 V HN 1.436 nan 8.190 nan 0.000 0.423 180 E N 5.695 125.841 120.200 -0.089 0.000 2.390 180 E HA 0.591 4.941 4.350 0.000 0.000 0.242 180 E C -0.330 176.174 176.600 -0.160 0.000 0.907 180 E CA -0.627 55.725 56.400 -0.079 0.000 0.884 180 E CB 1.426 31.089 29.700 -0.062 0.000 1.788 180 E HN 0.420 nan 8.360 nan 0.000 0.427 181 M N -0.918 118.606 119.600 -0.126 0.000 2.231 181 M HA 0.324 4.804 4.480 0.000 0.000 0.347 181 M C 0.189 176.390 176.300 -0.165 0.000 0.901 181 M CA 0.195 55.406 55.300 -0.149 0.000 1.064 181 M CB 0.817 33.380 32.600 -0.063 0.000 1.861 181 M HN 0.428 nan 8.290 nan 0.000 0.638 182 E N -0.412 119.669 120.200 -0.199 0.000 2.485 182 E HA 0.125 4.475 4.350 0.000 0.000 0.213 182 E C 1.582 177.959 176.600 -0.370 0.000 0.923 182 E CA 0.282 56.513 56.400 -0.282 0.000 1.054 182 E CB 0.071 29.537 29.700 -0.389 0.000 1.077 182 E HN 0.333 nan 8.360 nan 0.000 0.509 183 C N 1.148 120.200 119.300 -0.413 0.000 2.401 183 C HA -0.170 4.290 4.460 0.000 0.000 0.276 183 C C 2.764 177.303 174.990 -0.751 0.000 1.233 183 C CA 1.320 59.890 59.018 -0.746 0.000 1.753 183 C CB -0.954 26.393 27.740 -0.655 0.000 2.029 183 C HN 0.567 nan 8.230 nan 0.000 0.478 184 A N 0.155 122.771 122.820 -0.340 0.000 1.883 184 A HA -0.207 4.113 4.320 0.000 0.000 0.217 184 A C 2.198 179.711 177.584 -0.119 0.000 1.186 184 A CA 2.662 54.605 52.037 -0.157 0.000 0.624 184 A CB -1.191 17.748 19.000 -0.101 0.000 0.822 184 A HN 0.581 nan 8.150 nan 0.000 0.444 185 T N 0.092 114.534 114.554 -0.187 0.000 2.708 185 T HA -0.138 4.212 4.350 0.000 0.000 0.266 185 T C 1.859 176.377 174.700 -0.303 0.000 1.037 185 T CA 1.509 63.403 62.100 -0.343 0.000 1.146 185 T CB -0.433 68.220 68.868 -0.359 0.000 0.865 185 T HN 0.360 nan 8.240 nan 0.000 0.435 186 L N 0.701 121.730 121.223 -0.325 0.000 1.970 186 L HA 0.004 4.344 4.340 0.000 0.000 0.212 186 L C 2.088 178.946 176.870 -0.021 0.000 1.071 186 L CA 1.761 56.456 54.840 -0.241 0.000 0.751 186 L CB -0.991 40.862 42.059 -0.342 0.000 0.889 186 L HN 0.319 nan 8.230 nan 0.000 0.432 187 F N -0.595 119.324 119.950 -0.052 0.000 2.046 187 F HA -0.270 4.257 4.527 0.000 0.000 0.297 187 F C 2.386 178.151 175.800 -0.058 0.000 1.123 187 F CA 1.346 59.334 58.000 -0.020 0.000 1.199 187 F CB -1.001 38.000 39.000 0.001 0.000 0.972 187 F HN 0.098 nan 8.300 nan 0.000 0.474 188 T N 0.835 115.457 114.554 0.113 0.000 2.684 188 T HA -0.221 4.129 4.350 0.000 0.000 0.267 188 T C 1.812 176.414 174.700 -0.163 0.000 1.036 188 T CA 1.271 63.369 62.100 -0.003 0.000 1.148 188 T CB -0.557 68.323 68.868 0.021 0.000 0.863 188 T HN 0.058 nan 8.240 nan 0.000 0.436 189 L N 1.081 122.134 121.223 -0.283 0.000 2.083 189 L HA -0.019 4.321 4.340 0.000 0.000 0.209 189 L C 2.502 179.066 176.870 -0.509 0.000 1.083 189 L CA 1.587 56.130 54.840 -0.496 0.000 0.752 189 L CB -0.874 40.879 42.059 -0.510 0.000 0.899 189 L HN 0.108 nan 8.230 nan 0.000 0.433 190 S N -0.582 114.999 115.700 -0.197 0.000 2.356 190 S HA -0.207 4.264 4.470 0.000 0.000 0.223 190 S C 1.980 176.465 174.600 -0.193 0.000 1.032 190 S CA 1.412 59.568 58.200 -0.073 0.000 1.005 190 S CB -0.265 63.098 63.200 0.272 0.000 0.867 190 S HN 0.296 nan 8.310 nan 0.000 0.449 191 K N 0.957 121.296 120.400 -0.101 0.000 2.211 191 K HA 0.016 4.336 4.320 0.000 0.000 0.204 191 K C 1.666 178.171 176.600 -0.159 0.000 1.047 191 K CA 0.718 56.953 56.287 -0.086 0.000 0.935 191 K CB -0.325 32.157 32.500 -0.030 0.000 0.728 191 K HN 0.175 nan 8.250 nan 0.000 0.452 192 V N 0.342 120.102 119.914 -0.257 0.000 2.500 192 V HA -0.087 4.033 4.120 0.000 0.000 0.243 192 V C 1.733 177.613 176.094 -0.356 0.000 1.039 192 V CA 1.217 63.359 62.300 -0.263 0.000 1.053 192 V CB -0.163 31.496 31.823 -0.274 0.000 0.695 192 V HN 0.147 nan 8.190 nan 0.000 0.463 193 K N 0.195 120.205 120.400 -0.650 0.000 2.459 193 K HA 0.174 4.494 4.320 0.000 0.000 0.193 193 K C 1.474 177.706 176.600 -0.612 0.000 1.030 193 K CA 0.854 56.642 56.287 -0.832 0.000 1.026 193 K CB 0.071 31.461 32.500 -1.850 0.000 0.809 193 K HN 0.567 nan 8.250 nan 0.000 0.504 194 G N 1.319 109.877 108.800 -0.402 0.000 2.137 194 G HA2 -0.159 3.801 3.960 0.000 0.000 0.237 194 G HA3 -0.159 3.801 3.960 0.000 0.000 0.237 194 G C -0.381 174.575 174.900 0.094 0.000 1.002 194 G CA -0.204 44.828 45.100 -0.113 0.000 0.702 194 G HN 0.070 nan 8.290 nan 0.000 0.515 195 W N 0.372 121.718 121.300 0.077 0.000 2.375 195 W HA 0.646 5.306 4.660 0.000 0.000 0.336 195 W C 0.602 177.187 176.519 0.111 0.000 1.160 195 W CA -1.428 55.991 57.345 0.124 0.000 1.266 195 W CB 0.597 30.220 29.460 0.272 0.000 1.195 195 W HN -0.031 nan 8.180 nan 0.000 0.599 196 K N 1.875 122.469 120.400 0.322 0.000 2.253 196 K HA 0.463 4.783 4.320 0.000 0.000 0.277 196 K C -0.345 176.399 176.600 0.240 0.000 1.053 196 K CA -0.156 56.252 56.287 0.202 0.000 0.892 196 K CB 1.175 33.740 32.500 0.107 0.000 1.102 196 K HN 0.221 nan 8.250 nan 0.000 0.469 197 S N 1.063 116.912 115.700 0.248 0.000 2.599 197 S HA 0.845 5.315 4.470 0.000 0.000 0.294 197 S C -1.095 173.637 174.600 0.220 0.000 1.094 197 S CA -0.860 57.519 58.200 0.297 0.000 0.931 197 S CB 2.045 65.495 63.200 0.417 0.000 1.093 197 S HN 0.716 nan 8.310 nan 0.000 0.488 198 A N 0.953 123.931 122.820 0.263 0.000 2.588 198 A HA 0.934 5.254 4.320 0.000 0.000 0.290 198 A C -1.120 176.649 177.584 0.308 0.000 1.136 198 A CA -0.743 51.425 52.037 0.218 0.000 0.681 198 A CB 1.579 20.627 19.000 0.080 0.000 1.282 198 A HN 0.627 nan 8.150 nan 0.000 0.421 199 T N -0.123 114.591 114.554 0.267 0.000 2.982 199 T HA 0.592 4.942 4.350 0.000 0.000 0.321 199 T C -1.520 173.266 174.700 0.144 0.000 1.229 199 T CA -0.333 61.904 62.100 0.230 0.000 1.044 199 T CB 1.621 70.637 68.868 0.245 0.000 1.184 199 T HN 1.061 nan 8.240 nan 0.000 0.477 200 V N 3.475 123.488 119.914 0.164 0.000 2.638 200 V HA 0.656 4.776 4.120 0.000 0.000 0.306 200 V C -0.875 175.335 176.094 0.194 0.000 1.052 200 V CA -0.830 61.542 62.300 0.119 0.000 0.885 200 V CB 1.814 33.690 31.823 0.088 0.000 0.999 200 V HN 0.705 nan 8.190 nan 0.000 0.424 201 L N 3.737 125.042 121.223 0.136 0.000 2.354 201 L HA 0.712 5.052 4.340 0.000 0.000 0.269 201 L C -0.733 176.220 176.870 0.138 0.000 1.005 201 L CA -1.025 53.860 54.840 0.074 0.000 0.819 201 L CB 2.404 44.488 42.059 0.042 0.000 1.311 201 L HN 0.352 nan 8.230 nan 0.000 0.423 202 V N 2.695 122.620 119.914 0.019 0.000 2.370 202 V HA 0.217 4.337 4.120 0.000 0.000 0.279 202 V C 0.126 176.175 176.094 -0.075 0.000 1.029 202 V CA -0.707 61.594 62.300 0.002 0.000 0.870 202 V CB 1.680 33.476 31.823 -0.045 0.000 0.984 202 V HN 0.408 nan 8.190 nan 0.000 0.451 203 V N 5.390 125.242 119.914 -0.103 0.000 2.403 203 V HA 0.086 4.206 4.120 0.000 0.000 0.265 203 V C 1.300 177.287 176.094 -0.178 0.000 1.034 203 V CA 0.763 62.991 62.300 -0.120 0.000 1.036 203 V CB 0.842 32.594 31.823 -0.119 0.000 1.032 203 V HN 1.099 nan 8.190 nan 0.000 0.478 204 S N 1.678 117.275 115.700 -0.172 0.000 2.540 204 S HA 0.219 4.689 4.470 0.000 0.000 0.218 204 S C 0.149 174.555 174.600 -0.323 0.000 0.977 204 S CA -0.161 57.895 58.200 -0.241 0.000 0.918 204 S CB 0.193 63.299 63.200 -0.157 0.000 0.806 204 S HN 0.745 nan 8.310 nan 0.000 0.496 205 D N 0.326 120.588 120.400 -0.229 0.000 2.685 205 D HA 0.314 4.954 4.640 0.000 0.000 0.236 205 D C -2.198 174.033 176.300 -0.115 0.000 1.233 205 D CA -0.364 53.526 54.000 -0.182 0.000 0.760 205 D CB 1.399 42.175 40.800 -0.041 0.000 1.410 205 D HN 0.012 nan 8.370 nan 0.000 0.439 206 N N 3.134 121.791 118.700 -0.071 0.000 2.531 206 N HA 0.229 4.969 4.740 0.000 0.000 0.268 206 N C 0.518 176.028 175.510 0.000 0.000 1.023 206 N CA -0.291 52.727 53.050 -0.054 0.000 0.896 206 N CB 1.135 39.577 38.487 -0.076 0.000 1.233 206 N HN 0.455 nan 8.380 nan 0.000 0.512 207 L N 1.486 122.715 121.223 0.010 0.000 2.551 207 L HA 0.075 4.415 4.340 0.000 0.000 0.228 207 L C 1.579 178.473 176.870 0.039 0.000 1.153 207 L CA 0.645 55.507 54.840 0.037 0.000 0.851 207 L CB -0.092 42.010 42.059 0.070 0.000 0.959 207 L HN 0.463 nan 8.230 nan 0.000 0.451 208 A N -0.490 122.337 122.820 0.012 0.000 2.503 208 A HA 0.262 4.582 4.320 0.000 0.000 0.263 208 A C 0.531 178.116 177.584 0.001 0.000 1.258 208 A CA -0.055 51.984 52.037 0.005 0.000 0.936 208 A CB 0.249 19.235 19.000 -0.023 0.000 1.070 208 A HN 0.283 nan 8.150 nan 0.000 0.522 214 I N -0.739 119.911 120.570 0.133 0.000 2.969 214 I HA 0.778 4.948 4.170 0.000 0.000 0.307 214 I C -0.137 176.093 176.117 0.188 0.000 1.149 214 I CA -1.033 60.301 61.300 0.056 0.000 1.008 214 I CB 0.974 38.890 38.000 -0.141 0.000 1.232 214 I HN 0.176 nan 8.210 nan 0.000 0.435 215 T N 1.299 115.924 114.554 0.117 0.000 2.874 215 T HA 0.348 4.698 4.350 0.000 0.000 0.281 215 T C 0.956 175.708 174.700 0.086 0.000 0.994 215 T CA -0.676 61.497 62.100 0.121 0.000 1.015 215 T CB 1.180 70.097 68.868 0.082 0.000 1.028 215 T HN 0.585 nan 8.240 nan 0.000 0.523 216 K N 0.515 120.968 120.400 0.088 0.000 2.148 216 K HA -0.108 4.212 4.320 0.000 0.000 0.204 216 K C 2.005 178.632 176.600 0.044 0.000 1.050 216 K CA 1.238 57.563 56.287 0.064 0.000 0.942 216 K CB 0.012 32.550 32.500 0.064 0.000 0.724 216 K HN 0.494 nan 8.250 nan 0.000 0.446 217 E N 1.142 121.369 120.200 0.044 0.000 2.028 217 E HA -0.165 4.185 4.350 0.000 0.000 0.191 217 E C 1.766 178.387 176.600 0.034 0.000 0.988 217 E CA 1.376 57.798 56.400 0.037 0.000 0.799 217 E CB -0.064 29.657 29.700 0.035 0.000 0.755 217 E HN 0.315 nan 8.360 nan 0.000 0.447 218 E N 0.565 120.785 120.200 0.032 0.000 2.118 218 E HA -0.198 4.152 4.350 0.000 0.000 0.195 218 E C 2.202 178.811 176.600 0.015 0.000 0.992 218 E CA 0.829 57.243 56.400 0.024 0.000 0.804 218 E CB -0.214 29.496 29.700 0.016 0.000 0.741 218 E HN 0.198 nan 8.360 nan 0.000 0.458 219 L N 1.135 122.360 121.223 0.003 0.000 2.027 219 L HA -0.183 4.157 4.340 0.000 0.000 0.206 219 L C 2.266 179.152 176.870 0.026 0.000 1.074 219 L CA 1.442 56.275 54.840 -0.012 0.000 0.745 219 L CB -0.042 41.997 42.059 -0.034 0.000 0.898 219 L HN 0.095 nan 8.230 nan 0.000 0.433 220 E N -0.449 119.772 120.200 0.035 0.000 2.153 220 E HA -0.252 4.098 4.350 0.000 0.000 0.194 220 E C 1.990 178.633 176.600 0.072 0.000 0.988 220 E CA 0.688 57.118 56.400 0.051 0.000 0.811 220 E CB 0.019 29.742 29.700 0.040 0.000 0.746 220 E HN 0.266 nan 8.360 nan 0.000 0.466 221 K N 0.847 121.286 120.400 0.064 0.000 2.097 221 K HA -0.085 4.235 4.320 0.000 0.000 0.205 221 K C 2.199 178.872 176.600 0.120 0.000 1.050 221 K CA 0.930 57.262 56.287 0.075 0.000 0.938 221 K CB -0.114 32.420 32.500 0.057 0.000 0.718 221 K HN -0.027 nan 8.250 nan 0.000 0.442 222 S N 0.180 115.955 115.700 0.125 0.000 2.368 222 S HA -0.066 4.405 4.470 0.000 0.000 0.224 222 S C 1.994 176.815 174.600 0.368 0.000 1.029 222 S CA 1.155 59.480 58.200 0.208 0.000 0.988 222 S CB -0.064 63.156 63.200 0.033 0.000 0.838 222 S HN 0.137 nan 8.310 nan 0.000 0.462 223 V N 2.435 122.501 119.914 0.253 0.000 2.427 223 V HA -0.142 3.978 4.120 0.000 0.000 0.248 223 V C 2.615 178.908 176.094 0.332 0.000 1.051 223 V CA 1.568 64.063 62.300 0.325 0.000 1.048 223 V CB -0.572 31.355 31.823 0.173 0.000 0.666 223 V HN 0.490 nan 8.190 nan 0.000 0.456 224 M N -0.267 119.446 119.600 0.187 0.000 2.077 224 M HA -0.140 4.340 4.480 0.000 0.000 0.261 224 M C 2.094 178.425 176.300 0.051 0.000 1.070 224 M CA 1.738 57.098 55.300 0.101 0.000 1.125 224 M CB -1.284 31.355 32.600 0.065 0.000 1.339 224 M HN 0.363 nan 8.290 nan 0.000 0.409 225 D N 0.144 120.593 120.400 0.083 0.000 2.104 225 D HA -0.121 4.519 4.640 0.000 0.000 0.194 225 D C 1.981 178.167 176.300 -0.190 0.000 0.994 225 D CA 1.787 55.782 54.000 -0.008 0.000 0.830 225 D CB -0.691 40.161 40.800 0.087 0.000 0.959 225 D HN 0.460 nan 8.370 nan 0.000 0.452 226 G N 0.747 109.483 108.800 -0.106 0.000 2.422 226 G HA2 -0.168 3.793 3.960 0.000 0.000 0.218 226 G HA3 -0.168 3.793 3.960 0.000 0.000 0.218 226 G C 1.726 176.332 174.900 -0.491 0.000 1.146 226 G CA 1.219 46.104 45.100 -0.358 0.000 0.769 226 G HN 0.408 nan 8.290 nan 0.000 0.547 227 A N 0.881 123.457 122.820 -0.407 0.000 1.902 227 A HA 0.004 4.324 4.320 0.000 0.000 0.217 227 A C 2.298 179.624 177.584 -0.430 0.000 1.181 227 A CA 1.937 53.639 52.037 -0.558 0.000 0.623 227 A CB -0.326 18.518 19.000 -0.259 0.000 0.818 227 A HN 0.385 nan 8.150 nan 0.000 0.443 228 K N -0.249 119.964 120.400 -0.311 0.000 2.147 228 K HA -0.005 4.315 4.320 0.000 0.000 0.205 228 K C 2.209 178.619 176.600 -0.317 0.000 1.049 228 K CA 1.043 57.185 56.287 -0.242 0.000 0.936 228 K CB -0.271 32.159 32.500 -0.118 0.000 0.722 228 K HN 0.446 nan 8.250 nan 0.000 0.446 229 A N 0.794 123.324 122.820 -0.485 0.000 1.929 229 A HA -0.081 4.239 4.320 0.000 0.000 0.216 229 A C 2.326 179.694 177.584 -0.360 0.000 1.176 229 A CA 1.117 52.801 52.037 -0.589 0.000 0.628 229 A CB -0.457 17.689 19.000 -1.424 0.000 0.816 229 A HN 0.053 nan 8.150 nan 0.000 0.444 230 V N 0.082 119.790 119.914 -0.343 0.000 2.307 230 V HA -0.218 3.902 4.120 0.000 0.000 0.245 230 V C 2.529 178.462 176.094 -0.267 0.000 1.045 230 V CA 1.815 63.987 62.300 -0.214 0.000 1.024 230 V CB -0.721 30.903 31.823 -0.331 0.000 0.651 230 V HN 0.560 nan 8.190 nan 0.000 0.449 231 L N -0.195 120.777 121.223 -0.418 0.000 2.131 231 L HA -0.187 4.153 4.340 0.000 0.000 0.210 231 L C 2.331 178.925 176.870 -0.459 0.000 1.092 231 L CA 1.357 55.834 54.840 -0.606 0.000 0.759 231 L CB -0.634 40.741 42.059 -1.140 0.000 0.903 231 L HN 0.371 nan 8.230 nan 0.000 0.435 232 D N -0.661 119.587 120.400 -0.253 0.000 2.097 232 D HA -0.144 4.497 4.640 0.000 0.000 0.197 232 D C 2.173 178.446 176.300 -0.046 0.000 0.984 232 D CA 1.670 55.651 54.000 -0.032 0.000 0.826 232 D CB -0.213 40.562 40.800 -0.040 0.000 0.973 232 D HN 0.216 nan 8.370 nan 0.000 0.460 233 T N 1.240 115.746 114.554 -0.080 0.000 2.720 233 T HA -0.089 4.262 4.350 0.000 0.000 0.268 233 T C 2.174 176.844 174.700 -0.050 0.000 1.037 233 T CA 0.543 62.612 62.100 -0.051 0.000 1.144 233 T CB -0.302 68.546 68.868 -0.034 0.000 0.864 233 T HN 0.122 nan 8.240 nan 0.000 0.444 234 L N 1.249 122.424 121.223 -0.079 0.000 2.265 234 L HA -0.060 4.281 4.340 0.000 0.000 0.215 234 L C 2.416 179.259 176.870 -0.044 0.000 1.117 234 L CA 1.304 56.100 54.840 -0.072 0.000 0.782 234 L CB -0.571 41.423 42.059 -0.108 0.000 0.914 234 L HN 0.447 nan 8.230 nan 0.000 0.441 235 T N -4.977 109.568 114.554 -0.016 0.000 3.129 235 T HA 0.146 4.496 4.350 0.000 0.000 0.267 235 T C 0.794 175.508 174.700 0.022 0.000 1.018 235 T CA 0.047 62.163 62.100 0.028 0.000 0.903 235 T CB 0.023 68.962 68.868 0.118 0.000 1.067 235 T HN 0.233 nan 8.240 nan 0.000 0.549 236 S N 0.000 115.702 115.700 0.004 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517