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 2dva_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N 1.774 121.997 120.200 0.039 0.000 2.114 2 E HA 0.605 4.955 4.350 0.000 0.000 0.266 2 E C -0.780 175.852 176.600 0.053 0.000 0.896 2 E CA -0.155 56.272 56.400 0.046 0.000 0.750 2 E CB 1.038 30.770 29.700 0.054 0.000 1.121 2 E HN 0.554 nan 8.360 nan 0.000 0.413 3 T N 2.982 117.562 114.554 0.042 0.000 2.856 3 T HA 0.422 4.772 4.350 0.000 0.000 0.283 3 T C -0.912 173.820 174.700 0.053 0.000 1.008 3 T CA -0.548 61.574 62.100 0.035 0.000 0.997 3 T CB 1.545 70.415 68.868 0.002 0.000 0.992 3 T HN 0.220 nan 8.240 nan 0.000 0.454 4 V N 3.442 123.399 119.914 0.070 0.000 2.444 4 V HA 0.752 4.872 4.120 0.000 0.000 0.294 4 V C -0.399 175.720 176.094 0.041 0.000 1.022 4 V CA -0.745 61.625 62.300 0.115 0.000 0.850 4 V CB 1.514 33.468 31.823 0.219 0.000 0.992 4 V HN 1.065 nan 8.190 nan 0.000 0.426 5 S N 4.977 120.670 115.700 -0.013 0.000 2.572 5 S HA 0.919 5.389 4.470 0.000 0.000 0.274 5 S C -1.048 173.470 174.600 -0.136 0.000 1.150 5 S CA -0.704 57.393 58.200 -0.172 0.000 0.944 5 S CB 2.008 65.111 63.200 -0.162 0.000 1.071 5 S HN 0.894 nan 8.310 nan 0.000 0.479 6 F N -0.339 119.443 119.950 -0.279 0.000 2.715 6 F HA 0.900 5.427 4.527 0.000 0.000 0.318 6 F C -1.050 174.501 175.800 -0.414 0.000 1.141 6 F CA -1.103 56.645 58.000 -0.419 0.000 0.950 6 F CB 1.321 39.926 39.000 -0.659 0.000 1.374 6 F HN 0.678 nan 8.300 nan 0.000 0.477 7 N N 0.584 119.192 118.700 -0.153 0.000 2.699 7 N HA 0.353 5.093 4.740 0.000 0.000 0.271 7 N C -2.391 173.012 175.510 -0.177 0.000 1.216 7 N CA -0.354 52.627 53.050 -0.115 0.000 0.844 7 N CB 0.614 39.044 38.487 -0.095 0.000 1.462 7 N HN 0.589 nan 8.380 nan 0.000 0.555 8 F N 2.489 122.502 119.950 0.104 0.000 2.390 8 F HA 0.416 4.943 4.527 0.000 0.000 0.361 8 F C 1.557 177.251 175.800 -0.177 0.000 1.124 8 F CA -0.695 57.256 58.000 -0.083 0.000 1.149 8 F CB 1.017 39.955 39.000 -0.104 0.000 1.160 8 F HN 0.456 nan 8.300 nan 0.000 0.501 9 N N 0.961 119.647 118.700 -0.024 0.000 2.415 9 N HA -0.021 4.720 4.740 0.000 0.000 0.176 9 N C 0.261 175.689 175.510 -0.136 0.000 1.042 9 N CA 0.541 53.566 53.050 -0.042 0.000 0.902 9 N CB 0.347 38.822 38.487 -0.020 0.000 0.986 9 N HN 0.581 nan 8.380 nan 0.000 0.447 10 S N -1.023 114.502 115.700 -0.290 0.000 2.661 10 S HA 0.661 5.131 4.470 0.000 0.000 0.268 10 S C -1.384 172.868 174.600 -0.581 0.000 1.162 10 S CA -0.938 57.050 58.200 -0.354 0.000 0.817 10 S CB 1.083 64.242 63.200 -0.069 0.000 1.141 10 S HN -0.052 nan 8.310 nan 0.000 0.477 11 F N 0.850 120.882 119.950 0.137 0.000 2.631 11 F HA 0.868 5.395 4.527 0.000 0.000 0.328 11 F C 0.217 176.089 175.800 0.119 0.000 1.067 11 F CA -0.376 57.694 58.000 0.117 0.000 0.969 11 F CB 2.391 41.431 39.000 0.067 0.000 1.332 11 F HN 0.939 nan 8.300 nan 0.000 0.490 12 S N -0.927 114.980 115.700 0.345 0.000 2.562 12 S HA 0.385 4.855 4.470 0.000 0.000 0.274 12 S C -1.443 173.292 174.600 0.226 0.000 1.160 12 S CA -1.230 57.102 58.200 0.219 0.000 0.933 12 S CB 1.289 64.585 63.200 0.160 0.000 1.100 12 S HN 0.674 nan 8.310 nan 0.000 0.468 13 E N 1.099 121.358 120.200 0.099 0.000 2.384 13 E HA 0.484 4.834 4.350 0.000 0.000 0.266 13 E C 1.062 177.718 176.600 0.093 0.000 1.012 13 E CA -0.231 56.181 56.400 0.018 0.000 0.901 13 E CB 0.092 29.697 29.700 -0.158 0.000 0.967 13 E HN 1.589 nan 8.360 nan 0.000 0.435 14 G N 3.294 112.186 108.800 0.153 0.000 2.218 14 G HA2 -0.314 3.647 3.960 0.000 0.000 0.216 14 G HA3 -0.314 3.647 3.960 0.000 0.000 0.216 14 G C 0.078 175.058 174.900 0.135 0.000 0.994 14 G CA 0.003 45.172 45.100 0.115 0.000 0.637 14 G HN 0.736 nan 8.290 nan 0.000 0.505 15 N N 2.031 120.844 118.700 0.188 0.000 2.416 15 N HA 0.358 5.098 4.740 0.000 0.000 0.265 15 N C -0.224 175.353 175.510 0.111 0.000 1.195 15 N CA -0.953 52.196 53.050 0.164 0.000 0.943 15 N CB 1.127 39.748 38.487 0.223 0.000 1.115 15 N HN 0.110 nan 8.380 nan 0.000 0.481 16 P HA -0.141 nan 4.420 nan 0.000 0.223 16 P C 0.508 177.775 177.300 -0.055 0.000 1.144 16 P CA 0.775 63.879 63.100 0.006 0.000 0.783 16 P CB 0.163 31.863 31.700 0.001 0.000 0.771 17 A N -0.599 122.213 122.820 -0.014 0.000 2.235 17 A HA 0.149 4.469 4.320 0.000 0.000 0.208 17 A C 1.190 178.680 177.584 -0.157 0.000 1.172 17 A CA 0.254 52.242 52.037 -0.082 0.000 0.786 17 A CB -0.635 18.459 19.000 0.158 0.000 0.804 17 A HN 0.198 nan 8.150 nan 0.000 0.479 18 I N 0.244 120.697 120.570 -0.195 0.000 2.466 18 I HA 0.195 4.365 4.170 0.000 0.000 0.289 18 I C -1.018 174.764 176.117 -0.559 0.000 1.026 18 I CA -0.518 60.529 61.300 -0.422 0.000 1.078 18 I CB 1.958 39.584 38.000 -0.623 0.000 1.249 18 I HN 0.118 nan 8.210 nan 0.000 0.429 19 N N 5.818 124.232 118.700 -0.477 0.000 2.422 19 N HA 0.465 5.205 4.740 0.000 0.000 0.266 19 N C -1.341 173.907 175.510 -0.436 0.000 1.007 19 N CA -0.487 52.359 53.050 -0.339 0.000 0.941 19 N CB 1.072 39.444 38.487 -0.192 0.000 1.115 19 N HN 0.285 nan 8.380 nan 0.000 0.492 20 F N 1.515 121.433 119.950 -0.054 0.000 2.420 20 F HA 0.331 4.858 4.527 0.000 0.000 0.342 20 F C 0.519 176.291 175.800 -0.046 0.000 1.113 20 F CA -0.560 57.406 58.000 -0.056 0.000 1.059 20 F CB 1.230 40.196 39.000 -0.057 0.000 1.128 20 F HN 0.193 nan 8.300 nan 0.000 0.475 21 Q N 1.966 121.837 119.800 0.118 0.000 2.337 21 Q HA 0.613 4.953 4.340 0.000 0.000 0.270 21 Q C 0.340 176.359 176.000 0.032 0.000 1.043 21 Q CA -0.598 55.236 55.803 0.052 0.000 0.794 21 Q CB 2.521 31.268 28.738 0.016 0.000 1.281 21 Q HN 0.937 nan 8.270 nan 0.000 0.446 22 G N 2.504 111.310 108.800 0.009 0.000 2.512 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 22 G C -0.343 174.547 174.900 -0.016 0.000 1.199 22 G CA -0.098 44.993 45.100 -0.015 0.000 0.941 22 G HN 0.719 nan 8.290 nan 0.000 0.569 23 D N 0.947 121.329 120.400 -0.031 0.000 2.346 23 D HA 0.248 4.888 4.640 0.000 0.000 0.248 23 D C 1.196 177.475 176.300 -0.036 0.000 1.173 23 D CA 0.354 54.331 54.000 -0.038 0.000 0.878 23 D CB -0.073 40.700 40.800 -0.045 0.000 0.919 23 D HN 0.419 nan 8.370 nan 0.000 0.513 24 V N 0.550 120.454 119.914 -0.016 0.000 2.655 24 V HA 0.176 4.296 4.120 0.000 0.000 0.300 24 V C 0.877 176.909 176.094 -0.104 0.000 1.044 24 V CA 0.306 62.601 62.300 -0.008 0.000 1.095 24 V CB 1.394 33.299 31.823 0.137 0.000 0.952 24 V HN 0.075 nan 8.190 nan 0.000 0.485 25 T N 3.590 118.079 114.554 -0.109 0.000 2.896 25 T HA 0.625 4.975 4.350 0.000 0.000 0.297 25 T C -1.238 173.380 174.700 -0.136 0.000 1.108 25 T CA -0.412 61.592 62.100 -0.160 0.000 1.004 25 T CB 1.808 70.618 68.868 -0.095 0.000 1.159 25 T HN 0.354 nan 8.240 nan 0.000 0.499 26 V N 4.970 124.793 119.914 -0.152 0.000 2.384 26 V HA 0.486 4.606 4.120 0.000 0.000 0.287 26 V C 0.174 176.258 176.094 -0.017 0.000 1.020 26 V CA -0.805 61.461 62.300 -0.057 0.000 0.850 26 V CB 1.257 33.047 31.823 -0.055 0.000 0.987 26 V HN 0.756 nan 8.190 nan 0.000 0.436 27 L N 3.451 124.689 121.223 0.024 0.000 2.453 27 L HA 0.260 4.600 4.340 0.000 0.000 0.261 27 L C 1.810 178.703 176.870 0.039 0.000 1.179 27 L CA -0.108 54.748 54.840 0.027 0.000 0.813 27 L CB 1.260 43.341 42.059 0.038 0.000 1.110 27 L HN 0.842 nan 8.230 nan 0.000 0.466 28 S N -0.020 115.696 115.700 0.027 0.000 2.469 28 S HA -0.157 4.313 4.470 0.000 0.000 0.238 28 S C 1.157 175.782 174.600 0.041 0.000 0.998 28 S CA 1.068 59.285 58.200 0.029 0.000 0.957 28 S CB -0.562 62.650 63.200 0.020 0.000 0.764 28 S HN 0.865 nan 8.310 nan 0.000 0.514 29 N N 1.044 119.773 118.700 0.049 0.000 2.336 29 N HA 0.239 4.979 4.740 0.000 0.000 0.189 29 N C 1.270 176.826 175.510 0.076 0.000 1.113 29 N CA 0.714 53.797 53.050 0.054 0.000 0.858 29 N CB -0.383 38.135 38.487 0.050 0.000 0.970 29 N HN 0.581 nan 8.380 nan 0.000 0.471 30 G N -0.292 108.568 108.800 0.100 0.000 2.234 30 G HA2 -0.282 3.678 3.960 0.000 0.000 0.235 30 G HA3 -0.282 3.678 3.960 0.000 0.000 0.235 30 G C -0.270 174.786 174.900 0.260 0.000 0.997 30 G CA -0.101 45.089 45.100 0.150 0.000 0.623 30 G HN 0.529 nan 8.290 nan 0.000 0.514 31 N N 0.256 119.077 118.700 0.202 0.000 2.453 31 N HA 0.467 5.207 4.740 0.000 0.000 0.253 31 N C -0.010 175.605 175.510 0.176 0.000 1.252 31 N CA 0.013 53.201 53.050 0.230 0.000 0.917 31 N CB 0.825 39.392 38.487 0.133 0.000 1.117 31 N HN 0.271 nan 8.380 nan 0.000 0.442 32 I N 1.331 121.959 120.570 0.097 0.000 2.392 32 I HA 0.106 4.276 4.170 0.000 0.000 0.295 32 I C 0.042 176.142 176.117 -0.027 0.000 0.985 32 I CA -0.348 60.925 61.300 -0.046 0.000 1.221 32 I CB 1.520 39.332 38.000 -0.314 0.000 1.366 32 I HN 0.436 nan 8.210 nan 0.000 0.467 33 Q N 5.994 125.785 119.800 -0.015 0.000 2.341 33 Q HA 0.372 4.712 4.340 0.000 0.000 0.268 33 Q C -0.071 175.926 176.000 -0.005 0.000 1.013 33 Q CA -0.532 55.272 55.803 0.003 0.000 0.798 33 Q CB 1.595 30.336 28.738 0.004 0.000 1.253 33 Q HN 0.734 nan 8.270 nan 0.000 0.457 34 L N 2.004 123.230 121.223 0.006 0.000 2.131 34 L HA 0.049 4.389 4.340 0.000 0.000 0.206 34 L C 1.139 177.995 176.870 -0.024 0.000 1.087 34 L CA 0.868 55.697 54.840 -0.020 0.000 0.767 34 L CB -0.138 41.883 42.059 -0.062 0.000 0.917 34 L HN 0.644 nan 8.230 nan 0.000 0.441 35 T N -3.442 111.124 114.554 0.020 0.000 2.932 35 T HA 0.266 4.616 4.350 0.000 0.000 0.289 35 T C -0.245 174.452 174.700 -0.005 0.000 1.039 35 T CA -0.801 61.301 62.100 0.004 0.000 1.024 35 T CB 2.118 71.011 68.868 0.041 0.000 1.090 35 T HN -0.080 nan 8.240 nan 0.000 0.496 36 N N 1.963 120.643 118.700 -0.034 0.000 2.420 36 N HA 0.106 4.846 4.740 0.000 0.000 0.249 36 N C 0.651 176.118 175.510 -0.072 0.000 1.033 36 N CA -0.618 52.404 53.050 -0.047 0.000 0.944 36 N CB 0.733 39.190 38.487 -0.050 0.000 1.113 36 N HN 0.456 nan 8.380 nan 0.000 0.502 37 L N 3.314 124.492 121.223 -0.074 0.000 2.349 37 L HA -0.046 4.294 4.340 0.000 0.000 0.220 37 L C 1.540 178.308 176.870 -0.170 0.000 1.130 37 L CA 1.051 55.814 54.840 -0.129 0.000 0.791 37 L CB -0.678 41.333 42.059 -0.080 0.000 0.918 37 L HN 0.596 nan 8.230 nan 0.000 0.444 38 N N -0.836 117.805 118.700 -0.099 0.000 2.236 38 N HA 0.042 4.783 4.740 0.000 0.000 0.196 38 N C 0.306 175.775 175.510 -0.068 0.000 1.114 38 N CA 0.148 53.157 53.050 -0.070 0.000 0.859 38 N CB 0.794 39.266 38.487 -0.026 0.000 0.982 38 N HN 0.329 nan 8.380 nan 0.000 0.493 39 K N 1.063 121.411 120.400 -0.086 0.000 2.159 39 K HA 0.358 4.678 4.320 0.000 0.000 0.266 39 K C -0.359 176.192 176.600 -0.081 0.000 0.975 39 K CA -0.501 55.745 56.287 -0.068 0.000 0.865 39 K CB 2.587 35.052 32.500 -0.058 0.000 1.087 39 K HN -0.261 nan 8.250 nan 0.000 0.446 40 V N 3.634 123.516 119.914 -0.054 0.000 2.637 40 V HA -0.035 4.085 4.120 0.000 0.000 0.296 40 V C 0.516 176.579 176.094 -0.051 0.000 1.046 40 V CA 0.075 62.347 62.300 -0.047 0.000 1.066 40 V CB 0.307 32.117 31.823 -0.021 0.000 0.968 40 V HN 0.957 nan 8.190 nan 0.000 0.483 41 N N 1.848 120.514 118.700 -0.056 0.000 2.725 41 N HA -0.174 4.566 4.740 0.000 0.000 0.251 41 N C 0.235 175.706 175.510 -0.065 0.000 1.031 41 N CA 0.476 53.492 53.050 -0.056 0.000 0.720 41 N CB -0.355 38.107 38.487 -0.043 0.000 0.930 41 N HN 0.706 nan 8.380 nan 0.000 0.543 42 S N 0.197 115.852 115.700 -0.074 0.000 2.562 42 S HA 0.435 4.905 4.470 0.000 0.000 0.281 42 S C 0.028 174.573 174.600 -0.091 0.000 1.333 42 S CA -0.244 57.910 58.200 -0.075 0.000 1.052 42 S CB 0.927 64.083 63.200 -0.073 0.000 0.884 42 S HN 0.184 nan 8.310 nan 0.000 0.506 43 V N 3.410 123.269 119.914 -0.091 0.000 2.668 43 V HA 0.734 4.854 4.120 0.000 0.000 0.304 43 V C 0.363 176.400 176.094 -0.095 0.000 1.071 43 V CA -0.410 61.821 62.300 -0.115 0.000 0.894 43 V CB 1.769 33.520 31.823 -0.121 0.000 1.008 43 V HN 1.041 nan 8.190 nan 0.000 0.425 44 G N 4.158 112.895 108.800 -0.106 0.000 2.638 44 G HA2 0.830 4.790 3.960 0.000 0.000 0.302 44 G HA3 0.830 4.790 3.960 0.000 0.000 0.302 44 G C -1.231 173.632 174.900 -0.062 0.000 1.365 44 G CA -0.788 44.274 45.100 -0.063 0.000 0.987 44 G HN 0.595 nan 8.290 nan 0.000 0.495 45 R N 0.252 120.746 120.500 -0.012 0.000 2.740 45 R HA 0.727 5.067 4.340 0.000 0.000 0.273 45 R C -1.868 174.454 176.300 0.036 0.000 0.998 45 R CA -0.914 55.201 56.100 0.026 0.000 0.900 45 R CB 2.805 33.130 30.300 0.042 0.000 1.223 45 R HN 0.428 nan 8.270 nan 0.000 0.466 46 V N 3.740 123.665 119.914 0.018 0.000 2.709 46 V HA 0.614 4.734 4.120 0.000 0.000 0.308 46 V C -1.344 174.678 176.094 -0.119 0.000 1.062 46 V CA -0.704 61.529 62.300 -0.112 0.000 0.901 46 V CB 2.000 33.720 31.823 -0.172 0.000 1.003 46 V HN 0.552 nan 8.190 nan 0.000 0.425 47 L N 5.281 126.399 121.223 -0.175 0.000 2.388 47 L HA 0.507 4.847 4.340 0.000 0.000 0.264 47 L C -1.239 175.617 176.870 -0.025 0.000 0.998 47 L CA -0.940 53.836 54.840 -0.107 0.000 0.817 47 L CB 2.148 44.118 42.059 -0.149 0.000 1.338 47 L HN 0.694 nan 8.230 nan 0.000 0.414 48 Y N 1.709 122.020 120.300 0.019 0.000 2.537 48 Y HA 0.189 4.739 4.550 0.000 0.000 0.339 48 Y C 1.121 176.948 175.900 -0.123 0.000 1.066 48 Y CA -0.010 58.036 58.100 -0.090 0.000 1.357 48 Y CB 1.321 39.669 38.460 -0.186 0.000 1.175 48 Y HN 0.739 nan 8.280 nan 0.000 0.525 49 A N 6.919 129.417 122.820 -0.537 0.000 1.927 49 A HA -0.236 4.084 4.320 0.000 0.000 0.220 49 A C 1.486 178.813 177.584 -0.427 0.000 1.185 49 A CA 1.536 53.313 52.037 -0.433 0.000 0.639 49 A CB -0.599 18.177 19.000 -0.372 0.000 0.820 49 A HN 0.814 nan 8.150 nan 0.000 0.451 50 M N 1.600 120.776 119.600 -0.707 0.000 2.219 50 M HA 0.208 4.688 4.480 0.000 0.000 0.353 50 M C -2.447 173.798 176.300 -0.091 0.000 1.304 50 M CA -1.962 53.128 55.300 -0.351 0.000 1.115 50 M CB 0.906 33.326 32.600 -0.300 0.000 1.664 50 M HN 0.046 nan 8.290 nan 0.000 0.459 51 P HA 0.177 nan 4.420 nan 0.000 0.275 51 P C -1.257 176.097 177.300 0.090 0.000 1.227 51 P CA -0.343 62.765 63.100 0.013 0.000 0.781 51 P CB 0.903 32.587 31.700 -0.027 0.000 0.906 52 V N 4.341 124.346 119.914 0.152 0.000 2.398 52 V HA 0.332 4.453 4.120 0.000 0.000 0.286 52 V C 1.009 177.200 176.094 0.162 0.000 1.026 52 V CA -0.726 61.705 62.300 0.218 0.000 0.868 52 V CB 1.363 33.419 31.823 0.388 0.000 0.982 52 V HN 0.526 nan 8.190 nan 0.000 0.443 53 R N 4.943 125.517 120.500 0.123 0.000 2.308 53 R HA 0.275 4.615 4.340 0.000 0.000 0.325 53 R C 1.022 177.404 176.300 0.136 0.000 1.161 53 R CA -0.216 55.916 56.100 0.053 0.000 1.022 53 R CB 0.203 30.511 30.300 0.014 0.000 1.091 53 R HN 0.899 nan 8.270 nan 0.000 0.497 54 I N 2.041 122.722 120.570 0.185 0.000 2.928 54 I HA 0.184 4.354 4.170 0.000 0.000 0.266 54 I C 0.101 176.461 176.117 0.404 0.000 1.234 54 I CA -0.132 61.369 61.300 0.336 0.000 1.483 54 I CB -0.103 38.142 38.000 0.408 0.000 1.097 54 I HN 0.367 nan 8.210 nan 0.000 0.455 55 W N 0.718 122.088 121.300 0.117 0.000 3.296 55 W HA 0.623 5.283 4.660 0.000 0.000 0.314 55 W C -1.604 174.959 176.519 0.074 0.000 1.238 55 W CA -1.305 56.099 57.345 0.097 0.000 1.193 55 W CB 0.729 30.244 29.460 0.091 0.000 1.383 55 W HN -0.212 nan 8.180 nan 0.000 0.545 56 S N 1.193 117.033 115.700 0.233 0.000 2.437 56 S HA 0.327 4.798 4.470 0.000 0.000 0.305 56 S C 1.045 175.755 174.600 0.184 0.000 1.109 56 S CA 0.205 58.437 58.200 0.054 0.000 1.099 56 S CB 1.379 64.624 63.200 0.075 0.000 1.004 56 S HN 0.552 nan 8.310 nan 0.000 0.475 57 S N 4.365 120.062 115.700 -0.004 0.000 2.453 57 S HA 0.033 4.504 4.470 0.000 0.000 0.231 57 S C 1.794 176.471 174.600 0.130 0.000 1.005 57 S CA 0.546 58.844 58.200 0.165 0.000 0.949 57 S CB -0.390 62.826 63.200 0.026 0.000 0.774 57 S HN 0.868 nan 8.310 nan 0.000 0.510 58 A N 1.811 124.672 122.820 0.069 0.000 2.016 58 A HA 0.103 4.423 4.320 0.000 0.000 0.217 58 A C 2.370 179.998 177.584 0.073 0.000 1.162 58 A CA 1.535 53.607 52.037 0.058 0.000 0.662 58 A CB -0.795 18.223 19.000 0.030 0.000 0.812 58 A HN 0.729 nan 8.150 nan 0.000 0.450 59 T N -6.389 108.223 114.554 0.096 0.000 2.959 59 T HA 0.420 4.770 4.350 0.000 0.000 0.254 59 T C 1.468 176.238 174.700 0.117 0.000 1.003 59 T CA 1.125 63.280 62.100 0.092 0.000 0.950 59 T CB 0.344 69.261 68.868 0.082 0.000 1.090 59 T HN 1.626 nan 8.240 nan 0.000 0.503 60 G N 1.780 110.688 108.800 0.180 0.000 2.184 60 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 60 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 60 G C -0.044 174.965 174.900 0.182 0.000 0.975 60 G CA 0.114 45.329 45.100 0.191 0.000 0.642 60 G HN 0.706 nan 8.290 nan 0.000 0.536 61 N N -0.434 118.375 118.700 0.182 0.000 2.508 61 N HA 0.436 5.176 4.740 0.000 0.000 0.264 61 N C -0.254 175.402 175.510 0.244 0.000 1.216 61 N CA 0.158 53.307 53.050 0.165 0.000 0.943 61 N CB 1.262 39.827 38.487 0.130 0.000 1.113 61 N HN 0.106 nan 8.380 nan 0.000 0.447 62 V N 1.102 121.141 119.914 0.209 0.000 2.656 62 V HA 0.535 4.655 4.120 0.000 0.000 0.307 62 V C 0.050 176.293 176.094 0.248 0.000 1.051 62 V CA -0.932 61.533 62.300 0.276 0.000 0.893 62 V CB 1.521 33.483 31.823 0.233 0.000 0.999 62 V HN 0.771 nan 8.190 nan 0.000 0.426 63 A N 3.184 126.184 122.820 0.301 0.000 2.332 63 A HA 0.738 5.059 4.320 0.000 0.000 0.258 63 A C 0.361 178.134 177.584 0.314 0.000 1.087 63 A CA -0.109 52.091 52.037 0.271 0.000 0.802 63 A CB 0.533 19.709 19.000 0.295 0.000 1.042 63 A HN 0.765 nan 8.150 nan 0.000 0.489 64 S N -0.501 115.320 115.700 0.201 0.000 2.638 64 S HA 0.831 5.301 4.470 0.000 0.000 0.298 64 S C -0.875 173.814 174.600 0.149 0.000 1.111 64 S CA -0.257 58.015 58.200 0.119 0.000 1.027 64 S CB 0.970 64.160 63.200 -0.017 0.000 1.064 64 S HN 0.907 nan 8.310 nan 0.000 0.525 65 F N 0.437 120.432 119.950 0.075 0.000 2.631 65 F HA 0.830 5.357 4.527 0.000 0.000 0.308 65 F C -1.796 173.910 175.800 -0.157 0.000 1.097 65 F CA -1.466 56.429 58.000 -0.175 0.000 0.952 65 F CB 0.728 39.533 39.000 -0.325 0.000 1.307 65 F HN 0.386 nan 8.300 nan 0.000 0.450 66 L N 2.201 123.421 121.223 -0.004 0.000 2.362 66 L HA 0.868 5.208 4.340 0.000 0.000 0.275 66 L C -0.870 175.954 176.870 -0.077 0.000 0.998 66 L CA 0.075 54.916 54.840 0.003 0.000 0.820 66 L CB 1.919 43.928 42.059 -0.082 0.000 1.270 66 L HN 1.065 nan 8.230 nan 0.000 0.415 67 T N 2.650 117.270 114.554 0.109 0.000 2.982 67 T HA 0.784 5.134 4.350 0.000 0.000 0.321 67 T C -1.494 173.318 174.700 0.186 0.000 1.229 67 T CA 0.030 62.224 62.100 0.158 0.000 1.044 67 T CB 1.085 70.193 68.868 0.399 0.000 1.184 67 T HN 0.954 nan 8.240 nan 0.000 0.477 68 S N 3.118 118.958 115.700 0.233 0.000 2.546 68 S HA 0.948 5.418 4.470 0.000 0.000 0.274 68 S C -1.186 173.608 174.600 0.323 0.000 1.121 68 S CA -0.818 57.425 58.200 0.073 0.000 0.887 68 S CB 1.473 64.672 63.200 -0.002 0.000 1.094 68 S HN 0.959 nan 8.310 nan 0.000 0.474 69 F N -1.072 118.996 119.950 0.198 0.000 2.686 69 F HA 0.890 5.417 4.527 0.000 0.000 0.311 69 F C -0.760 175.063 175.800 0.038 0.000 1.128 69 F CA -0.783 57.336 58.000 0.197 0.000 0.946 69 F CB 1.181 40.285 39.000 0.174 0.000 1.336 69 F HN 0.820 nan 8.300 nan 0.000 0.457 70 S N 1.192 117.050 115.700 0.264 0.000 2.536 70 S HA 0.901 5.371 4.470 0.000 0.000 0.287 70 S C -1.249 173.416 174.600 0.108 0.000 1.101 70 S CA -0.553 57.671 58.200 0.040 0.000 0.950 70 S CB 1.897 65.092 63.200 -0.009 0.000 1.056 70 S HN 1.282 nan 8.310 nan 0.000 0.481 71 F N -0.609 119.343 119.950 0.004 0.000 2.675 71 F HA 0.890 5.417 4.527 0.000 0.000 0.324 71 F C -0.780 175.020 175.800 -0.000 0.000 1.106 71 F CA -1.063 56.913 58.000 -0.040 0.000 0.970 71 F CB 1.251 40.179 39.000 -0.121 0.000 1.385 71 F HN 0.784 nan 8.300 nan 0.000 0.489 72 E N 1.587 122.036 120.200 0.415 0.000 2.321 72 E HA 0.487 4.837 4.350 0.000 0.000 0.278 72 E C -2.014 174.750 176.600 0.274 0.000 0.902 72 E CA -0.843 55.726 56.400 0.281 0.000 0.758 72 E CB 2.169 31.939 29.700 0.117 0.000 1.213 72 E HN 0.834 nan 8.360 nan 0.000 0.426 73 M N 3.457 123.203 119.600 0.243 0.000 2.321 73 M HA 0.429 4.909 4.480 0.000 0.000 0.315 73 M C -0.777 175.544 176.300 0.035 0.000 1.052 73 M CA -0.650 54.705 55.300 0.091 0.000 0.936 73 M CB 2.219 34.896 32.600 0.128 0.000 1.639 73 M HN 0.252 nan 8.290 nan 0.000 0.433 74 K N 1.833 122.213 120.400 -0.033 0.000 2.427 74 K HA 0.354 4.674 4.320 0.000 0.000 0.252 74 K C -1.440 175.141 176.600 -0.032 0.000 0.931 74 K CA -0.726 55.551 56.287 -0.016 0.000 0.793 74 K CB 1.729 34.228 32.500 -0.002 0.000 1.211 74 K HN 0.525 nan 8.250 nan 0.000 0.426 75 D N 2.862 123.258 120.400 -0.007 0.000 2.361 75 D HA 0.246 4.887 4.640 0.000 0.000 0.239 75 D C 0.265 176.578 176.300 0.021 0.000 1.200 75 D CA 0.242 54.248 54.000 0.009 0.000 0.915 75 D CB 0.560 41.372 40.800 0.020 0.000 1.170 75 D HN 0.527 nan 8.370 nan 0.000 0.444 76 I N -3.817 116.784 120.570 0.052 0.000 3.102 76 I HA 0.467 4.637 4.170 0.000 0.000 0.310 76 I C -0.898 175.279 176.117 0.099 0.000 1.246 76 I CA -1.230 60.114 61.300 0.075 0.000 0.979 76 I CB 2.128 40.186 38.000 0.097 0.000 1.267 76 I HN -0.084 nan 8.210 nan 0.000 0.451 77 K N 1.916 122.363 120.400 0.078 0.000 2.174 77 K HA 0.334 4.654 4.320 0.000 0.000 0.275 77 K C -0.976 175.644 176.600 0.032 0.000 1.015 77 K CA -0.275 56.030 56.287 0.030 0.000 0.933 77 K CB 1.080 33.583 32.500 0.004 0.000 1.025 77 K HN 0.612 nan 8.250 nan 0.000 0.463 78 D N 0.625 120.904 120.400 -0.201 0.000 2.513 78 D HA 0.080 4.720 4.640 0.000 0.000 0.222 78 D C -0.762 175.416 176.300 -0.205 0.000 1.210 78 D CA -0.150 53.737 54.000 -0.189 0.000 0.825 78 D CB 0.192 40.847 40.800 -0.241 0.000 1.037 78 D HN 0.355 nan 8.370 nan 0.000 0.506 79 Y N 1.265 121.567 120.300 0.003 0.000 2.457 79 Y HA 0.164 4.714 4.550 0.000 0.000 0.341 79 Y C 1.026 176.933 175.900 0.011 0.000 1.240 79 Y CA -0.515 57.587 58.100 0.003 0.000 1.437 79 Y CB 0.321 38.780 38.460 -0.002 0.000 1.328 79 Y HN -0.155 nan 8.280 nan 0.000 0.588 80 D N 2.688 123.198 120.400 0.184 0.000 2.348 80 D HA 0.165 4.805 4.640 0.000 0.000 0.253 80 D C -2.669 173.711 176.300 0.133 0.000 1.161 80 D CA -2.017 52.065 54.000 0.135 0.000 0.876 80 D CB 0.750 41.626 40.800 0.127 0.000 1.160 80 D HN 0.122 nan 8.370 nan 0.000 0.459 81 P HA 0.225 nan 4.420 nan 0.000 0.263 81 P C -1.279 176.097 177.300 0.127 0.000 1.276 81 P CA 0.180 63.334 63.100 0.091 0.000 0.986 81 P CB 0.447 32.190 31.700 0.072 0.000 1.105 82 A N 2.903 125.788 122.820 0.109 0.000 2.609 82 A HA 0.449 4.769 4.320 0.000 0.000 0.291 82 A C 0.136 177.846 177.584 0.210 0.000 1.096 82 A CA -0.464 51.664 52.037 0.151 0.000 0.684 82 A CB 1.155 20.181 19.000 0.044 0.000 1.282 82 A HN 0.288 nan 8.150 nan 0.000 0.412 83 D N -0.425 120.124 120.400 0.250 0.000 2.423 83 D HA 0.399 5.039 4.640 0.000 0.000 0.208 83 D C 0.762 177.195 176.300 0.222 0.000 1.068 83 D CA 1.514 55.625 54.000 0.185 0.000 0.860 83 D CB 1.233 42.079 40.800 0.076 0.000 0.992 83 D HN 1.228 nan 8.370 nan 0.000 0.504 84 G N 0.660 109.637 108.800 0.296 0.000 2.347 84 G HA2 0.079 4.039 3.960 0.000 0.000 0.341 84 G HA3 0.079 4.039 3.960 0.000 0.000 0.341 84 G C -1.599 173.300 174.900 -0.001 0.000 1.287 84 G CA -0.915 44.315 45.100 0.218 0.000 0.984 84 G HN 0.029 nan 8.290 nan 0.000 0.526 85 I N 0.345 120.930 120.570 0.025 0.000 2.569 85 I HA 0.696 4.867 4.170 0.000 0.000 0.296 85 I C -0.303 175.878 176.117 0.106 0.000 1.028 85 I CA -0.969 60.297 61.300 -0.055 0.000 1.082 85 I CB 2.183 40.037 38.000 -0.244 0.000 1.264 85 I HN 0.624 nan 8.210 nan 0.000 0.429 86 I N 5.247 125.864 120.570 0.079 0.000 2.499 86 I HA 0.384 4.554 4.170 0.000 0.000 0.288 86 I C -1.470 174.801 176.117 0.257 0.000 1.048 86 I CA -0.697 60.689 61.300 0.143 0.000 1.062 86 I CB 1.977 39.943 38.000 -0.056 0.000 1.238 86 I HN 0.468 nan 8.210 nan 0.000 0.426 87 F N 10.052 130.101 119.950 0.166 0.000 2.404 87 F HA 0.555 5.082 4.527 0.000 0.000 0.358 87 F C -1.156 174.680 175.800 0.060 0.000 1.120 87 F CA -0.831 57.082 58.000 -0.145 0.000 1.144 87 F CB 0.464 39.439 39.000 -0.041 0.000 1.133 87 F HN 0.312 nan 8.300 nan 0.000 0.495 88 F N 5.593 125.070 119.950 -0.787 0.000 2.631 88 F HA 0.858 5.385 4.527 0.000 0.000 0.328 88 F C -1.695 173.672 175.800 -0.721 0.000 1.067 88 F CA -2.445 55.200 58.000 -0.592 0.000 0.969 88 F CB 0.954 39.772 39.000 -0.303 0.000 1.332 88 F HN 0.218 nan 8.300 nan 0.000 0.490 89 I N 1.652 121.911 120.570 -0.518 0.000 2.533 89 I HA 0.822 4.993 4.170 0.000 0.000 0.290 89 I C -0.543 175.363 176.117 -0.352 0.000 1.056 89 I CA -0.936 59.904 61.300 -0.766 0.000 1.057 89 I CB 1.626 39.153 38.000 -0.789 0.000 1.240 89 I HN 1.061 nan 8.210 nan 0.000 0.423 90 A N 6.191 128.776 122.820 -0.393 0.000 2.581 90 A HA 0.847 5.167 4.320 0.000 0.000 0.290 90 A C -3.015 174.415 177.584 -0.258 0.000 1.119 90 A CA -1.566 50.346 52.037 -0.208 0.000 0.670 90 A CB 1.358 20.380 19.000 0.036 0.000 1.280 90 A HN 0.386 nan 8.150 nan 0.000 0.425 91 P HA 0.020 nan 4.420 nan 0.000 0.264 91 P C 0.630 177.846 177.300 -0.141 0.000 1.179 91 P CA 0.647 63.621 63.100 -0.209 0.000 0.763 91 P CB 0.380 31.956 31.700 -0.206 0.000 0.806 92 E N 2.350 122.482 120.200 -0.114 0.000 2.267 92 E HA -0.252 4.098 4.350 0.000 0.000 0.197 92 E C 0.544 177.098 176.600 -0.076 0.000 0.998 92 E CA 1.318 57.661 56.400 -0.095 0.000 0.830 92 E CB -0.512 29.143 29.700 -0.076 0.000 0.751 92 E HN 0.471 nan 8.360 nan 0.000 0.491 93 D N 1.167 121.530 120.400 -0.061 0.000 2.358 93 D HA -0.028 4.612 4.640 0.000 0.000 0.224 93 D C 0.180 176.462 176.300 -0.031 0.000 1.123 93 D CA -0.137 53.838 54.000 -0.041 0.000 0.833 93 D CB -0.111 40.673 40.800 -0.027 0.000 0.946 93 D HN -0.027 nan 8.370 nan 0.000 0.505 94 T N 0.580 115.113 114.554 -0.036 0.000 2.934 94 T HA 0.057 4.407 4.350 0.000 0.000 0.306 94 T C -0.218 174.482 174.700 0.001 0.000 1.042 94 T CA 0.265 62.361 62.100 -0.006 0.000 1.145 94 T CB 0.544 69.431 68.868 0.031 0.000 0.982 94 T HN 0.074 nan 8.240 nan 0.000 0.544 95 Q N 3.137 122.934 119.800 -0.005 0.000 2.495 95 Q HA 0.440 4.780 4.340 0.000 0.000 0.287 95 Q C -0.089 175.884 176.000 -0.044 0.000 1.078 95 Q CA -0.852 54.941 55.803 -0.018 0.000 0.793 95 Q CB 1.962 30.689 28.738 -0.019 0.000 1.459 95 Q HN 0.726 nan 8.270 nan 0.000 0.422 96 I N 2.769 123.304 120.570 -0.058 0.000 2.752 96 I HA -0.007 4.163 4.170 0.000 0.000 0.289 96 I C -1.847 174.221 176.117 -0.082 0.000 1.197 96 I CA -1.166 60.076 61.300 -0.097 0.000 1.432 96 I CB 0.030 37.979 38.000 -0.086 0.000 1.359 96 I HN 0.174 nan 8.210 nan 0.000 0.571 97 P HA 0.006 nan 4.420 nan 0.000 0.264 97 P C -0.519 176.750 177.300 -0.052 0.000 1.183 97 P CA -0.103 62.955 63.100 -0.071 0.000 0.763 97 P CB 0.500 32.147 31.700 -0.088 0.000 0.807 98 A N 3.585 126.385 122.820 -0.033 0.000 2.498 98 A HA 0.416 4.736 4.320 0.000 0.000 0.239 98 A C 1.574 179.144 177.584 -0.024 0.000 1.068 98 A CA 0.500 52.522 52.037 -0.026 0.000 0.766 98 A CB -1.068 17.922 19.000 -0.016 0.000 1.003 98 A HN 0.900 nan 8.150 nan 0.000 0.497 99 G N 1.363 110.149 108.800 -0.023 0.000 2.187 99 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 99 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 99 G C 0.618 175.503 174.900 -0.024 0.000 1.000 99 G CA 0.882 45.970 45.100 -0.020 0.000 0.718 99 G HN 1.884 nan 8.290 nan 0.000 0.519 100 S N -0.327 115.350 115.700 -0.037 0.000 2.626 100 S HA 0.222 4.692 4.470 0.000 0.000 0.303 100 S C 1.844 176.420 174.600 -0.039 0.000 1.256 100 S CA 0.320 58.491 58.200 -0.048 0.000 1.069 100 S CB -0.076 63.078 63.200 -0.076 0.000 0.807 100 S HN 1.120 nan 8.310 nan 0.000 0.500 101 I N 3.112 123.666 120.570 -0.027 0.000 3.793 101 I HA 0.384 4.554 4.170 0.000 0.000 0.315 101 I C 1.299 177.398 176.117 -0.030 0.000 1.275 101 I CA 0.025 61.314 61.300 -0.019 0.000 1.214 101 I CB -1.117 36.886 38.000 0.005 0.000 1.018 101 I HN 0.848 nan 8.210 nan 0.000 0.439 102 G N 2.019 110.788 108.800 -0.052 0.000 2.622 102 G HA2 -0.212 3.748 3.960 0.000 0.000 0.307 102 G HA3 -0.212 3.748 3.960 0.000 0.000 0.307 102 G C 0.834 175.708 174.900 -0.044 0.000 1.226 102 G CA 0.632 45.688 45.100 -0.072 0.000 0.997 102 G HN 1.401 nan 8.290 nan 0.000 0.551 103 G N -0.968 107.805 108.800 -0.046 0.000 2.634 103 G HA2 0.098 4.058 3.960 0.000 0.000 0.309 103 G HA3 0.098 4.058 3.960 0.000 0.000 0.309 103 G C 1.988 176.905 174.900 0.029 0.000 1.265 103 G CA 2.393 47.479 45.100 -0.023 0.000 0.998 103 G HN 2.456 nan 8.290 nan 0.000 0.551 104 G N -0.447 108.442 108.800 0.147 0.000 2.535 104 G HA2 0.145 4.105 3.960 0.000 0.000 0.218 104 G HA3 0.145 4.105 3.960 0.000 0.000 0.218 104 G C 1.834 176.780 174.900 0.077 0.000 1.122 104 G CA 2.273 47.541 45.100 0.279 0.000 0.769 104 G HN 1.870 nan 8.290 nan 0.000 0.549 105 T N -1.161 113.386 114.554 -0.013 0.000 3.072 105 T HA 0.106 4.457 4.350 0.000 0.000 0.266 105 T C 1.633 176.181 174.700 -0.253 0.000 1.127 105 T CA 0.516 62.493 62.100 -0.205 0.000 1.107 105 T CB -0.275 68.514 68.868 -0.133 0.000 0.910 105 T HN 0.432 nan 8.240 nan 0.000 0.513 106 L N 0.147 121.256 121.223 -0.191 0.000 4.312 106 L HA -0.266 4.074 4.340 0.000 0.000 0.427 106 L C 1.535 178.198 176.870 -0.346 0.000 1.149 106 L CA 0.516 55.209 54.840 -0.245 0.000 0.978 106 L CB -2.353 39.560 42.059 -0.244 0.000 1.963 106 L HN 0.694 nan 8.230 nan 0.000 0.970 107 G N -1.013 107.598 108.800 -0.314 0.000 2.162 107 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 107 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 107 G C 0.532 175.139 174.900 -0.487 0.000 0.976 107 G CA 0.764 45.659 45.100 -0.342 0.000 0.655 107 G HN 1.033 nan 8.290 nan 0.000 0.533 108 V N -2.446 117.093 119.914 -0.625 0.000 3.604 108 V HA 0.655 4.776 4.120 0.000 0.000 0.277 108 V C 0.896 176.611 176.094 -0.633 0.000 1.399 108 V CA 1.208 62.983 62.300 -0.876 0.000 1.034 108 V CB 0.304 31.163 31.823 -1.607 0.000 0.824 108 V HN 1.414 nan 8.190 nan 0.000 0.439 109 S N 1.029 116.495 115.700 -0.390 0.000 2.709 109 S HA 0.695 5.166 4.470 0.000 0.000 0.302 109 S C -0.703 173.833 174.600 -0.108 0.000 1.127 109 S CA -0.094 58.010 58.200 -0.160 0.000 0.905 109 S CB 2.111 65.247 63.200 -0.106 0.000 1.151 109 S HN 0.520 nan 8.310 nan 0.000 0.510 110 D N -0.091 120.288 120.400 -0.036 0.000 2.478 110 D HA 0.334 4.974 4.640 0.000 0.000 0.269 110 D C 1.107 177.425 176.300 0.030 0.000 1.232 110 D CA -0.452 53.543 54.000 -0.007 0.000 1.059 110 D CB -0.762 40.047 40.800 0.014 0.000 1.104 110 D HN 0.407 nan 8.370 nan 0.000 0.566 111 T N -0.822 113.769 114.554 0.061 0.000 2.737 111 T HA -0.123 4.227 4.350 0.000 0.000 0.269 111 T C 1.420 176.249 174.700 0.216 0.000 1.040 111 T CA 1.102 63.276 62.100 0.124 0.000 1.142 111 T CB -0.141 68.773 68.868 0.077 0.000 0.861 111 T HN 0.294 nan 8.240 nan 0.000 0.456 112 K N 0.293 120.786 120.400 0.155 0.000 2.504 112 K HA 0.124 4.444 4.320 0.000 0.000 0.195 112 K C 1.667 178.414 176.600 0.246 0.000 1.036 112 K CA 0.659 57.060 56.287 0.191 0.000 0.984 112 K CB -0.300 32.261 32.500 0.102 0.000 0.788 112 K HN 0.521 nan 8.250 nan 0.000 0.488 113 G N 0.447 109.311 108.800 0.107 0.000 2.141 113 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 113 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 113 G C 0.149 175.021 174.900 -0.046 0.000 0.984 113 G CA 0.245 45.238 45.100 -0.178 0.000 0.660 113 G HN 0.537 nan 8.290 nan 0.000 0.525 114 A N -0.603 122.234 122.820 0.028 0.000 2.306 114 A HA 1.060 5.380 4.320 0.000 0.000 0.330 114 A C 0.681 178.339 177.584 0.124 0.000 1.146 114 A CA 0.484 52.558 52.037 0.063 0.000 0.827 114 A CB 1.763 20.784 19.000 0.034 0.000 1.178 114 A HN 2.009 nan 8.150 nan 0.000 0.490 115 G N -0.772 108.155 108.800 0.211 0.000 2.548 115 G HA2 0.478 4.438 3.960 0.000 0.000 0.301 115 G HA3 0.478 4.438 3.960 0.000 0.000 0.301 115 G C -1.624 173.470 174.900 0.323 0.000 1.349 115 G CA -0.603 44.682 45.100 0.309 0.000 0.792 115 G HN 0.968 nan 8.290 nan 0.000 0.481 116 H N -0.187 119.045 119.070 0.270 0.000 2.673 116 H HA 0.617 5.173 4.556 0.000 0.000 0.293 116 H C -0.839 174.656 175.328 0.279 0.000 1.065 116 H CA -0.865 55.266 56.048 0.140 0.000 1.236 116 H CB 0.314 30.124 29.762 0.080 0.000 1.389 116 H HN 0.601 nan 8.280 nan 0.000 0.481 117 F N 1.778 121.808 119.950 0.134 0.000 2.878 117 F HA 0.453 4.980 4.527 0.000 0.000 0.322 117 F C -2.586 173.219 175.800 0.007 0.000 1.154 117 F CA -1.094 56.918 58.000 0.021 0.000 0.896 117 F CB 0.440 39.460 39.000 0.033 0.000 1.313 117 F HN 0.030 nan 8.300 nan 0.000 0.451 118 V N 1.242 121.144 119.914 -0.021 0.000 2.577 118 V HA 0.943 5.063 4.120 0.000 0.000 0.303 118 V C -0.075 176.073 176.094 0.090 0.000 1.042 118 V CA 0.077 62.319 62.300 -0.096 0.000 0.872 118 V CB 1.244 33.015 31.823 -0.087 0.000 0.998 118 V HN 1.398 nan 8.190 nan 0.000 0.423 119 G N 2.652 111.537 108.800 0.141 0.000 2.682 119 G HA2 0.652 4.612 3.960 0.000 0.000 0.290 119 G HA3 0.652 4.612 3.960 0.000 0.000 0.290 119 G C -1.948 173.052 174.900 0.167 0.000 1.425 119 G CA -0.551 44.655 45.100 0.176 0.000 0.807 119 G HN 0.506 nan 8.290 nan 0.000 0.482 120 V N 1.272 121.314 119.914 0.214 0.000 2.376 120 V HA 0.414 4.534 4.120 0.000 0.000 0.287 120 V C -0.084 175.963 176.094 -0.079 0.000 1.015 120 V CA -0.691 61.678 62.300 0.114 0.000 0.834 120 V CB 0.853 32.859 31.823 0.305 0.000 1.001 120 V HN 0.926 nan 8.190 nan 0.000 0.428 121 E N 4.041 124.099 120.200 -0.238 0.000 2.248 121 E HA 0.664 5.014 4.350 0.000 0.000 0.272 121 E C -1.499 174.687 176.600 -0.690 0.000 1.008 121 E CA -0.706 55.528 56.400 -0.277 0.000 0.856 121 E CB 1.630 31.276 29.700 -0.090 0.000 1.120 121 E HN 0.420 nan 8.360 nan 0.000 0.397 122 F N 1.325 121.221 119.950 -0.090 0.000 2.564 122 F HA 0.225 4.752 4.527 0.000 0.000 0.361 122 F C -0.325 175.485 175.800 0.016 0.000 1.161 122 F CA -0.947 56.964 58.000 -0.148 0.000 1.198 122 F CB 1.093 39.915 39.000 -0.297 0.000 1.424 122 F HN 0.423 nan 8.300 nan 0.000 0.517 123 D N 1.514 121.898 120.400 -0.028 0.000 2.295 123 D HA 0.134 4.774 4.640 0.000 0.000 0.248 123 D C 0.956 177.296 176.300 0.066 0.000 1.154 123 D CA 0.252 54.194 54.000 -0.096 0.000 0.857 123 D CB 1.498 41.962 40.800 -0.560 0.000 1.117 123 D HN 0.528 nan 8.370 nan 0.000 0.468 124 T N 0.994 115.667 114.554 0.199 0.000 3.174 124 T HA 0.176 4.526 4.350 0.000 0.000 0.269 124 T C -0.101 174.756 174.700 0.262 0.000 1.017 124 T CA -0.470 61.763 62.100 0.222 0.000 0.899 124 T CB -0.311 68.689 68.868 0.221 0.000 1.077 124 T HN 0.339 nan 8.240 nan 0.000 0.552 125 Y N 0.600 120.990 120.300 0.149 0.000 2.479 125 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 125 Y C -0.846 175.170 175.900 0.192 0.000 1.055 125 Y CA -1.146 57.043 58.100 0.148 0.000 1.023 125 Y CB 2.185 40.720 38.460 0.125 0.000 1.287 125 Y HN 0.010 nan 8.280 nan 0.000 0.447 126 S N 4.769 120.120 115.700 -0.582 0.000 2.485 126 S HA 0.281 4.751 4.470 0.000 0.000 0.312 126 S C -1.034 173.439 174.600 -0.211 0.000 1.102 126 S CA -0.468 57.574 58.200 -0.264 0.000 1.066 126 S CB -1.027 62.036 63.200 -0.229 0.000 1.102 126 S HN 0.642 nan 8.310 nan 0.000 0.519 127 N N 2.674 121.468 118.700 0.156 0.000 2.439 127 N HA 0.119 4.859 4.740 0.000 0.000 0.243 127 N C 1.221 176.759 175.510 0.048 0.000 1.088 127 N CA -0.209 52.961 53.050 0.200 0.000 0.940 127 N CB 1.321 39.991 38.487 0.305 0.000 1.180 127 N HN 0.591 nan 8.380 nan 0.000 0.505 128 S N 1.742 117.436 115.700 -0.010 0.000 2.399 128 S HA -0.240 4.230 4.470 0.000 0.000 0.231 128 S C 1.533 176.089 174.600 -0.073 0.000 1.022 128 S CA 0.858 59.039 58.200 -0.032 0.000 0.983 128 S CB -0.228 62.953 63.200 -0.031 0.000 0.803 128 S HN 0.709 nan 8.310 nan 0.000 0.480 129 E N 0.449 120.531 120.200 -0.197 0.000 2.401 129 E HA -0.178 4.172 4.350 0.000 0.000 0.199 129 E C 0.297 176.726 176.600 -0.284 0.000 1.023 129 E CA 0.907 57.123 56.400 -0.307 0.000 0.859 129 E CB -0.447 28.957 29.700 -0.493 0.000 0.780 129 E HN 0.761 nan 8.360 nan 0.000 0.523 130 Y N 0.682 121.017 120.300 0.057 0.000 2.612 130 Y HA 0.298 4.849 4.550 0.000 0.000 0.250 130 Y C 0.126 176.050 175.900 0.041 0.000 1.175 130 Y CA -1.187 56.947 58.100 0.057 0.000 1.205 130 Y CB -0.033 38.476 38.460 0.082 0.000 1.201 130 Y HN -0.082 nan 8.280 nan 0.000 0.532 131 N N 0.953 119.725 118.700 0.120 0.000 2.725 131 N HA -0.197 4.544 4.740 0.000 0.000 0.249 131 N C -0.970 174.561 175.510 0.035 0.000 1.103 131 N CA 1.041 54.126 53.050 0.059 0.000 0.707 131 N CB -0.846 37.673 38.487 0.053 0.000 1.043 131 N HN 0.380 nan 8.380 nan 0.000 0.553 132 D N 0.773 121.204 120.400 0.053 0.000 2.400 132 D HA 0.186 4.826 4.640 0.000 0.000 0.238 132 D C -1.601 174.615 176.300 -0.141 0.000 1.157 132 D CA -0.468 53.511 54.000 -0.036 0.000 0.889 132 D CB 0.452 41.307 40.800 0.093 0.000 1.199 132 D HN 0.133 nan 8.370 nan 0.000 0.436 133 P HA 0.084 nan 4.420 nan 0.000 0.274 133 P C -1.772 175.458 177.300 -0.117 0.000 1.260 133 P CA -0.780 62.193 63.100 -0.212 0.000 0.793 133 P CB 0.104 31.633 31.700 -0.286 0.000 1.048 134 P HA -0.056 nan 4.420 nan 0.000 0.225 134 P C 0.301 177.600 177.300 -0.001 0.000 1.156 134 P CA 1.348 64.428 63.100 -0.034 0.000 0.787 134 P CB 0.016 31.702 31.700 -0.024 0.000 0.802 135 T N -3.561 111.024 114.554 0.050 0.000 2.910 135 T HA 0.359 4.709 4.350 0.000 0.000 0.287 135 T C -0.288 174.572 174.700 0.266 0.000 1.050 135 T CA -0.815 61.348 62.100 0.105 0.000 1.011 135 T CB 0.850 69.766 68.868 0.080 0.000 1.195 135 T HN -0.291 nan 8.240 nan 0.000 0.540 136 D N 2.085 122.618 120.400 0.221 0.000 2.474 136 D HA 0.216 4.856 4.640 0.000 0.000 0.232 136 D C 0.357 176.938 176.300 0.467 0.000 1.177 136 D CA 1.118 55.288 54.000 0.283 0.000 0.876 136 D CB 0.040 40.900 40.800 0.101 0.000 1.208 136 D HN 0.844 nan 8.370 nan 0.000 0.464 137 H N -2.717 116.610 119.070 0.427 0.000 2.987 137 H HA 0.466 5.022 4.556 0.000 0.000 0.316 137 H C -1.620 173.876 175.328 0.280 0.000 1.380 137 H CA -0.959 55.315 56.048 0.377 0.000 1.160 137 H CB -0.057 29.824 29.762 0.199 0.000 1.865 137 H HN 0.092 nan 8.280 nan 0.000 0.521 138 V N 0.784 120.794 119.914 0.161 0.000 2.435 138 V HA 0.681 4.801 4.120 0.000 0.000 0.290 138 V C 0.603 176.681 176.094 -0.026 0.000 1.030 138 V CA 0.113 62.296 62.300 -0.195 0.000 0.881 138 V CB 1.326 32.959 31.823 -0.317 0.000 0.983 138 V HN 1.021 nan 8.190 nan 0.000 0.445 139 G N 4.075 112.822 108.800 -0.088 0.000 2.574 139 G HA2 0.709 4.669 3.960 0.000 0.000 0.299 139 G HA3 0.709 4.669 3.960 0.000 0.000 0.299 139 G C -1.396 173.497 174.900 -0.012 0.000 1.298 139 G CA -0.609 44.510 45.100 0.031 0.000 0.952 139 G HN 0.400 nan 8.290 nan 0.000 0.477 140 I N 1.920 122.507 120.570 0.027 0.000 2.330 140 I HA 0.330 4.500 4.170 0.000 0.000 0.289 140 I C -0.946 175.187 176.117 0.027 0.000 1.001 140 I CA -0.939 60.385 61.300 0.039 0.000 1.193 140 I CB 1.248 39.278 38.000 0.050 0.000 1.345 140 I HN 0.294 nan 8.210 nan 0.000 0.461 141 D N 5.916 126.332 120.400 0.027 0.000 2.185 141 D HA 0.501 5.141 4.640 0.000 0.000 0.247 141 D C -0.399 175.792 176.300 -0.182 0.000 1.027 141 D CA -0.265 53.715 54.000 -0.033 0.000 0.861 141 D CB 2.960 43.812 40.800 0.086 0.000 1.202 141 D HN 0.070 nan 8.370 nan 0.000 0.453 142 V N 3.423 123.179 119.914 -0.264 0.000 2.385 142 V HA 0.201 4.321 4.120 0.000 0.000 0.277 142 V C 0.054 175.889 176.094 -0.433 0.000 1.012 142 V CA -0.863 61.243 62.300 -0.323 0.000 0.832 142 V CB 0.731 32.458 31.823 -0.160 0.000 1.028 142 V HN 0.553 nan 8.190 nan 0.000 0.436 143 N N 1.678 119.906 118.700 -0.787 0.000 2.708 143 N HA -0.183 4.557 4.740 0.000 0.000 0.251 143 N C 0.015 175.293 175.510 -0.386 0.000 1.123 143 N CA 1.636 54.312 53.050 -0.625 0.000 0.739 143 N CB -0.651 37.678 38.487 -0.264 0.000 1.113 143 N HN 0.854 nan 8.380 nan 0.000 0.561 144 S N -1.505 113.949 115.700 -0.410 0.000 2.558 144 S HA 0.384 4.854 4.470 0.000 0.000 0.277 144 S C 0.572 175.209 174.600 0.062 0.000 1.143 144 S CA -0.196 57.977 58.200 -0.044 0.000 0.865 144 S CB 1.151 64.318 63.200 -0.055 0.000 1.102 144 S HN 0.272 nan 8.310 nan 0.000 0.454 145 V N 0.151 120.083 119.914 0.031 0.000 3.573 145 V HA 0.335 4.455 4.120 0.000 0.000 0.270 145 V C 0.641 176.732 176.094 -0.005 0.000 1.221 145 V CA 0.917 63.195 62.300 -0.037 0.000 1.163 145 V CB -0.483 31.152 31.823 -0.313 0.000 0.847 145 V HN 0.766 nan 8.190 nan 0.000 0.468 146 D N 2.079 122.492 120.400 0.021 0.000 2.483 146 D HA 0.176 4.816 4.640 0.000 0.000 0.220 146 D C 0.177 176.504 176.300 0.046 0.000 1.173 146 D CA 0.241 54.289 54.000 0.080 0.000 0.964 146 D CB 0.467 41.321 40.800 0.090 0.000 1.046 146 D HN 0.402 nan 8.370 nan 0.000 0.517 147 S N 1.716 117.453 115.700 0.061 0.000 2.573 147 S HA -0.051 4.419 4.470 0.000 0.000 0.297 147 S C 1.842 176.455 174.600 0.022 0.000 1.280 147 S CA -0.583 57.644 58.200 0.046 0.000 1.061 147 S CB 1.468 64.714 63.200 0.078 0.000 0.812 147 S HN 0.356 nan 8.310 nan 0.000 0.500 148 V N 3.101 123.019 119.914 0.007 0.000 2.626 148 V HA 0.000 4.120 4.120 0.000 0.000 0.252 148 V C 0.993 177.094 176.094 0.012 0.000 1.067 148 V CA 1.553 63.853 62.300 0.001 0.000 1.081 148 V CB -0.457 31.361 31.823 -0.009 0.000 0.686 148 V HN 0.773 nan 8.190 nan 0.000 0.468 149 K N -0.523 119.891 120.400 0.023 0.000 2.572 149 K HA 0.443 4.763 4.320 0.000 0.000 0.263 149 K C -0.948 175.679 176.600 0.044 0.000 0.932 149 K CA -0.173 56.131 56.287 0.028 0.000 0.838 149 K CB 2.221 34.738 32.500 0.028 0.000 1.366 149 K HN 0.185 nan 8.250 nan 0.000 0.425 150 T N -1.283 113.298 114.554 0.046 0.000 2.883 150 T HA 0.690 5.040 4.350 0.000 0.000 0.296 150 T C -1.480 173.271 174.700 0.085 0.000 1.117 150 T CA -0.762 61.387 62.100 0.081 0.000 1.006 150 T CB 1.771 70.674 68.868 0.058 0.000 1.191 150 T HN 0.310 nan 8.240 nan 0.000 0.508 151 V N 1.773 121.768 119.914 0.136 0.000 2.808 151 V HA 0.620 4.740 4.120 0.000 0.000 0.308 151 V C -2.875 173.355 176.094 0.225 0.000 1.099 151 V CA -2.363 60.022 62.300 0.141 0.000 0.920 151 V CB 2.289 34.182 31.823 0.118 0.000 1.014 151 V HN 0.890 nan 8.190 nan 0.000 0.425 152 P HA 0.171 nan 4.420 nan 0.000 0.265 152 P C -1.482 176.029 177.300 0.352 0.000 1.193 152 P CA 0.594 63.839 63.100 0.241 0.000 0.765 152 P CB 0.233 32.023 31.700 0.151 0.000 0.823 153 W N 3.660 125.050 121.300 0.151 0.000 3.003 153 W HA 0.563 5.223 4.660 0.000 0.000 0.362 153 W C -1.795 174.807 176.519 0.139 0.000 1.213 153 W CA -0.466 56.970 57.345 0.151 0.000 1.157 153 W CB 1.380 30.955 29.460 0.190 0.000 1.493 153 W HN 0.165 nan 8.180 nan 0.000 0.589 154 N N 1.459 119.610 118.700 -0.916 0.000 2.478 154 N HA 0.309 5.050 4.740 0.000 0.000 0.291 154 N C -2.017 172.711 175.510 -1.303 0.000 1.090 154 N CA -0.315 52.268 53.050 -0.779 0.000 0.911 154 N CB 2.191 40.455 38.487 -0.371 0.000 1.546 154 N HN 0.314 nan 8.380 nan 0.000 0.500 155 S N 2.869 117.997 115.700 -0.953 0.000 2.411 155 S HA 0.393 4.863 4.470 0.000 0.000 0.294 155 S C -0.606 173.831 174.600 -0.272 0.000 1.115 155 S CA -0.493 57.302 58.200 -0.676 0.000 1.071 155 S CB -0.075 62.978 63.200 -0.244 0.000 0.967 155 S HN 0.342 nan 8.310 nan 0.000 0.488 156 V N 5.617 125.420 119.914 -0.185 0.000 2.385 156 V HA 0.274 4.394 4.120 0.000 0.000 0.269 156 V C 0.786 176.867 176.094 -0.023 0.000 1.043 156 V CA -0.589 61.658 62.300 -0.088 0.000 0.906 156 V CB 1.155 32.934 31.823 -0.072 0.000 0.995 156 V HN 0.934 nan 8.190 nan 0.000 0.467 157 S N 4.576 120.267 115.700 -0.016 0.000 2.596 157 S HA 0.296 4.766 4.470 0.000 0.000 0.298 157 S C 1.444 176.049 174.600 0.009 0.000 1.255 157 S CA 0.906 59.108 58.200 0.004 0.000 1.083 157 S CB -0.322 62.878 63.200 0.001 0.000 0.837 157 S HN 1.834 nan 8.310 nan 0.000 0.499 158 G N 2.996 111.809 108.800 0.021 0.000 2.179 158 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 158 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 158 G C 0.238 175.149 174.900 0.018 0.000 0.977 158 G CA 0.161 45.273 45.100 0.020 0.000 0.641 158 G HN 1.488 nan 8.290 nan 0.000 0.533 159 A N 0.085 122.916 122.820 0.018 0.000 2.363 159 A HA 0.704 5.024 4.320 0.000 0.000 0.270 159 A C 0.541 178.118 177.584 -0.012 0.000 1.121 159 A CA 0.080 52.118 52.037 0.003 0.000 0.800 159 A CB 1.137 20.136 19.000 -0.002 0.000 1.052 159 A HN 1.096 nan 8.150 nan 0.000 0.493 160 V N 3.543 123.434 119.914 -0.039 0.000 2.488 160 V HA 0.282 4.402 4.120 0.000 0.000 0.277 160 V C 0.131 176.122 176.094 -0.173 0.000 1.046 160 V CA -0.102 62.145 62.300 -0.089 0.000 0.986 160 V CB 1.041 32.830 31.823 -0.057 0.000 0.989 160 V HN 0.597 nan 8.190 nan 0.000 0.475 161 V N 5.667 125.344 119.914 -0.396 0.000 2.555 161 V HA 0.490 4.610 4.120 0.000 0.000 0.302 161 V C -0.088 175.687 176.094 -0.532 0.000 1.038 161 V CA -1.028 60.963 62.300 -0.515 0.000 0.887 161 V CB 1.894 33.175 31.823 -0.903 0.000 0.991 161 V HN 0.834 nan 8.190 nan 0.000 0.434 162 K N 2.909 123.116 120.400 -0.322 0.000 2.221 162 K HA 0.833 5.153 4.320 0.000 0.000 0.258 162 K C -1.413 175.009 176.600 -0.297 0.000 0.944 162 K CA -0.660 55.468 56.287 -0.265 0.000 0.823 162 K CB 2.374 34.786 32.500 -0.147 0.000 1.113 162 K HN 0.430 nan 8.250 nan 0.000 0.431 163 V N 1.690 121.344 119.914 -0.433 0.000 2.709 163 V HA 0.413 4.533 4.120 0.000 0.000 0.308 163 V C -0.730 175.082 176.094 -0.471 0.000 1.062 163 V CA -0.776 61.232 62.300 -0.487 0.000 0.901 163 V CB 2.298 33.652 31.823 -0.780 0.000 1.003 163 V HN 0.803 nan 8.190 nan 0.000 0.425 164 T N 3.442 117.859 114.554 -0.228 0.000 2.841 164 T HA 0.679 5.029 4.350 0.000 0.000 0.285 164 T C -0.745 173.946 174.700 -0.015 0.000 0.991 164 T CA -0.420 61.609 62.100 -0.117 0.000 0.966 164 T CB 1.729 70.563 68.868 -0.057 0.000 0.962 164 T HN 0.379 nan 8.240 nan 0.000 0.438 165 V N 4.536 124.495 119.914 0.076 0.000 2.604 165 V HA 0.612 4.732 4.120 0.000 0.000 0.305 165 V C -0.560 175.663 176.094 0.215 0.000 1.043 165 V CA -0.836 61.593 62.300 0.215 0.000 0.888 165 V CB 1.902 33.984 31.823 0.432 0.000 0.995 165 V HN 0.800 nan 8.190 nan 0.000 0.429 166 I N 4.183 124.830 120.570 0.128 0.000 2.466 166 I HA 0.406 4.576 4.170 0.000 0.000 0.289 166 I C -1.595 174.460 176.117 -0.103 0.000 1.026 166 I CA -0.723 60.578 61.300 0.002 0.000 1.078 166 I CB 2.024 40.005 38.000 -0.032 0.000 1.249 166 I HN 0.633 nan 8.210 nan 0.000 0.429 167 Y N 5.449 125.434 120.300 -0.526 0.000 2.345 167 Y HA 0.360 4.910 4.550 0.000 0.000 0.331 167 Y C -0.621 175.063 175.900 -0.360 0.000 0.959 167 Y CA -0.939 56.809 58.100 -0.587 0.000 1.204 167 Y CB 1.214 38.929 38.460 -1.242 0.000 1.135 167 Y HN 0.529 nan 8.280 nan 0.000 0.477 168 D N 3.314 123.274 120.400 -0.733 0.000 2.396 168 D HA 0.148 4.788 4.640 0.000 0.000 0.225 168 D C 0.913 176.790 176.300 -0.706 0.000 1.121 168 D CA 0.184 53.873 54.000 -0.517 0.000 0.853 168 D CB 1.148 41.757 40.800 -0.318 0.000 1.043 168 D HN 0.574 nan 8.370 nan 0.000 0.500 169 S N 2.206 117.627 115.700 -0.464 0.000 2.383 169 S HA -0.252 4.218 4.470 0.000 0.000 0.229 169 S C 2.023 176.522 174.600 -0.168 0.000 1.030 169 S CA 1.257 59.310 58.200 -0.244 0.000 1.002 169 S CB -0.476 62.756 63.200 0.053 0.000 0.829 169 S HN 0.395 nan 8.310 nan 0.000 0.467 170 S N 2.045 117.660 115.700 -0.141 0.000 2.359 170 S HA -0.156 4.314 4.470 0.000 0.000 0.224 170 S C 2.078 176.612 174.600 -0.110 0.000 1.035 170 S CA 2.229 60.372 58.200 -0.095 0.000 1.018 170 S CB -1.169 61.983 63.200 -0.078 0.000 0.876 170 S HN 0.915 nan 8.310 nan 0.000 0.448 171 T N -1.916 112.542 114.554 -0.159 0.000 3.081 171 T HA 0.313 4.663 4.350 0.000 0.000 0.250 171 T C 0.568 175.173 174.700 -0.158 0.000 1.100 171 T CA 0.286 62.305 62.100 -0.136 0.000 1.038 171 T CB -0.389 68.402 68.868 -0.128 0.000 0.962 171 T HN 0.544 nan 8.240 nan 0.000 0.516 172 K N 0.907 121.150 120.400 -0.261 0.000 3.160 172 K HA -0.124 4.196 4.320 0.000 0.000 0.280 172 K C -0.651 175.819 176.600 -0.217 0.000 1.154 172 K CA 0.727 56.873 56.287 -0.236 0.000 0.822 172 K CB -2.451 30.045 32.500 -0.007 0.000 1.239 172 K HN 0.445 nan 8.250 nan 0.000 0.489 173 T N 1.435 115.783 114.554 -0.343 0.000 2.743 173 T HA 0.369 4.719 4.350 0.000 0.000 0.293 173 T C -0.243 174.373 174.700 -0.140 0.000 0.945 173 T CA -0.580 61.417 62.100 -0.172 0.000 1.030 173 T CB 0.958 69.743 68.868 -0.137 0.000 0.912 173 T HN 0.187 nan 8.240 nan 0.000 0.483 174 L N 5.118 126.398 121.223 0.093 0.000 2.264 174 L HA 0.529 4.869 4.340 0.000 0.000 0.287 174 L C 0.073 177.018 176.870 0.125 0.000 1.039 174 L CA -0.164 54.806 54.840 0.216 0.000 0.829 174 L CB 0.520 42.771 42.059 0.320 0.000 1.211 174 L HN 0.640 nan 8.230 nan 0.000 0.427 175 S N 4.008 119.762 115.700 0.089 0.000 2.472 175 S HA 0.877 5.347 4.470 0.000 0.000 0.303 175 S C -0.608 174.055 174.600 0.106 0.000 1.099 175 S CA -0.761 57.483 58.200 0.073 0.000 1.077 175 S CB 1.819 65.035 63.200 0.027 0.000 1.031 175 S HN 0.354 nan 8.310 nan 0.000 0.487 176 V N 1.528 121.502 119.914 0.100 0.000 2.604 176 V HA 0.850 4.970 4.120 0.000 0.000 0.305 176 V C -0.074 176.062 176.094 0.070 0.000 1.043 176 V CA -0.733 61.632 62.300 0.109 0.000 0.888 176 V CB 1.533 33.435 31.823 0.131 0.000 0.995 176 V HN 1.216 nan 8.190 nan 0.000 0.429 177 A N 4.250 127.101 122.820 0.052 0.000 2.311 177 A HA 0.830 5.151 4.320 0.000 0.000 0.306 177 A C -0.953 176.644 177.584 0.021 0.000 1.189 177 A CA -0.499 51.558 52.037 0.034 0.000 0.791 177 A CB 1.400 20.409 19.000 0.015 0.000 1.172 177 A HN 0.680 nan 8.150 nan 0.000 0.481 178 V N 2.534 122.476 119.914 0.047 0.000 2.384 178 V HA 0.437 4.557 4.120 0.000 0.000 0.287 178 V C 0.129 176.265 176.094 0.070 0.000 1.020 178 V CA -0.336 61.991 62.300 0.044 0.000 0.850 178 V CB 1.618 33.475 31.823 0.057 0.000 0.987 178 V HN 0.849 nan 8.190 nan 0.000 0.436 179 T N 4.912 119.478 114.554 0.020 0.000 2.762 179 T HA 0.307 4.657 4.350 0.000 0.000 0.303 179 T C 0.281 175.015 174.700 0.057 0.000 0.977 179 T CA -0.227 61.893 62.100 0.033 0.000 0.961 179 T CB 0.330 69.190 68.868 -0.012 0.000 0.944 179 T HN 0.620 nan 8.240 nan 0.000 0.481 180 N N 1.667 120.444 118.700 0.127 0.000 2.332 180 N HA 0.141 4.881 4.740 0.000 0.000 0.282 180 N C 1.317 176.860 175.510 0.055 0.000 1.288 180 N CA -0.521 52.614 53.050 0.141 0.000 0.949 180 N CB 0.410 39.008 38.487 0.185 0.000 1.108 180 N HN 0.567 nan 8.380 nan 0.000 0.542 181 D N -0.454 119.968 120.400 0.036 0.000 2.081 181 D HA -0.138 4.502 4.640 0.000 0.000 0.194 181 D C 0.898 177.203 176.300 0.009 0.000 0.986 181 D CA 1.579 55.584 54.000 0.008 0.000 0.837 181 D CB -0.350 40.445 40.800 -0.008 0.000 0.985 181 D HN 0.708 nan 8.370 nan 0.000 0.448 182 N N -1.157 117.550 118.700 0.011 0.000 2.666 182 N HA -0.063 4.677 4.740 0.000 0.000 0.194 182 N C 1.221 176.742 175.510 0.019 0.000 1.220 182 N CA 0.660 53.717 53.050 0.012 0.000 0.928 182 N CB -0.036 38.457 38.487 0.011 0.000 0.997 182 N HN 0.361 nan 8.380 nan 0.000 0.447 183 G N 0.272 109.086 108.800 0.023 0.000 2.179 183 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 183 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 183 G C -0.522 174.400 174.900 0.035 0.000 0.977 183 G CA 0.283 45.398 45.100 0.024 0.000 0.641 183 G HN 0.497 nan 8.290 nan 0.000 0.533 184 D N 0.747 121.176 120.400 0.049 0.000 2.339 184 D HA 0.528 5.168 4.640 0.000 0.000 0.245 184 D C 1.270 177.621 176.300 0.084 0.000 1.115 184 D CA 0.261 54.298 54.000 0.062 0.000 0.917 184 D CB 1.209 42.050 40.800 0.070 0.000 1.192 184 D HN 0.727 nan 8.370 nan 0.000 0.428 185 I N -2.375 118.242 120.570 0.079 0.000 2.525 185 I HA 0.521 4.691 4.170 0.000 0.000 0.301 185 I C -0.411 175.775 176.117 0.115 0.000 0.992 185 I CA -0.550 60.803 61.300 0.088 0.000 1.162 185 I CB 1.904 39.938 38.000 0.056 0.000 1.332 185 I HN -0.051 nan 8.210 nan 0.000 0.458 186 T N 3.307 117.945 114.554 0.141 0.000 2.824 186 T HA 0.599 4.949 4.350 0.000 0.000 0.282 186 T C -0.139 174.622 174.700 0.102 0.000 0.993 186 T CA -0.551 61.644 62.100 0.157 0.000 0.967 186 T CB 1.677 70.706 68.868 0.269 0.000 0.960 186 T HN 0.908 nan 8.240 nan 0.000 0.441 187 T N 0.599 115.204 114.554 0.085 0.000 2.916 187 T HA 0.853 5.203 4.350 0.000 0.000 0.292 187 T C -0.792 173.944 174.700 0.059 0.000 1.055 187 T CA -0.891 61.247 62.100 0.063 0.000 1.009 187 T CB 1.652 70.550 68.868 0.051 0.000 1.118 187 T HN 0.663 nan 8.240 nan 0.000 0.497 188 I N 0.672 121.274 120.570 0.052 0.000 2.743 188 I HA 0.679 4.849 4.170 0.000 0.000 0.292 188 I C -1.761 174.387 176.117 0.052 0.000 1.343 188 I CA -0.841 60.488 61.300 0.049 0.000 1.038 188 I CB 1.689 39.714 38.000 0.042 0.000 1.311 188 I HN 1.193 nan 8.210 nan 0.000 0.426 189 A N 5.440 128.288 122.820 0.046 0.000 2.449 189 A HA 0.847 5.167 4.320 0.000 0.000 0.302 189 A C -1.484 176.126 177.584 0.043 0.000 1.048 189 A CA -0.443 51.622 52.037 0.047 0.000 0.708 189 A CB 2.037 21.055 19.000 0.029 0.000 1.274 189 A HN 0.602 nan 8.150 nan 0.000 0.410 190 Q N 0.967 120.800 119.800 0.054 0.000 2.309 190 Q HA 0.522 4.862 4.340 0.000 0.000 0.273 190 Q C -1.825 174.209 176.000 0.056 0.000 1.040 190 Q CA -0.419 55.413 55.803 0.048 0.000 0.834 190 Q CB 2.098 30.867 28.738 0.052 0.000 1.345 190 Q HN 0.717 nan 8.270 nan 0.000 0.414 191 V N 4.071 124.005 119.914 0.034 0.000 2.479 191 V HA 0.409 4.529 4.120 0.000 0.000 0.281 191 V C -0.477 175.654 176.094 0.061 0.000 1.031 191 V CA -0.039 62.281 62.300 0.033 0.000 1.038 191 V CB 0.814 32.640 31.823 0.005 0.000 0.981 191 V HN 0.609 nan 8.190 nan 0.000 0.478 192 V N 4.178 124.167 119.914 0.125 0.000 2.569 192 V HA 0.314 4.434 4.120 0.000 0.000 0.301 192 V C -0.380 175.810 176.094 0.161 0.000 1.044 192 V CA -0.792 61.578 62.300 0.117 0.000 0.874 192 V CB 2.032 33.924 31.823 0.114 0.000 1.002 192 V HN 0.809 nan 8.190 nan 0.000 0.424 193 D N 4.286 124.726 120.400 0.066 0.000 2.435 193 D HA 0.261 4.901 4.640 0.000 0.000 0.230 193 D C 1.174 177.466 176.300 -0.013 0.000 1.215 193 D CA 0.007 54.031 54.000 0.041 0.000 0.947 193 D CB 0.881 41.664 40.800 -0.028 0.000 1.048 193 D HN 0.492 nan 8.370 nan 0.000 0.512 194 L N 2.913 124.140 121.223 0.007 0.000 2.079 194 L HA -0.179 4.161 4.340 0.000 0.000 0.210 194 L C 2.435 179.226 176.870 -0.132 0.000 1.081 194 L CA 0.979 55.781 54.840 -0.064 0.000 0.752 194 L CB -0.327 41.665 42.059 -0.112 0.000 0.896 194 L HN 0.363 nan 8.230 nan 0.000 0.433 195 K N 0.700 120.916 120.400 -0.307 0.000 2.063 195 K HA -0.195 4.126 4.320 0.000 0.000 0.208 195 K C 2.072 178.284 176.600 -0.648 0.000 1.048 195 K CA 1.542 57.286 56.287 -0.906 0.000 0.928 195 K CB -0.069 31.929 32.500 -0.837 0.000 0.713 195 K HN 0.281 nan 8.250 nan 0.000 0.442 196 A N 0.574 123.197 122.820 -0.327 0.000 2.067 196 A HA -0.023 4.297 4.320 0.000 0.000 0.217 196 A C 1.627 179.157 177.584 -0.089 0.000 1.156 196 A CA 0.922 52.842 52.037 -0.196 0.000 0.683 196 A CB 0.004 18.923 19.000 -0.135 0.000 0.808 196 A HN 0.150 nan 8.150 nan 0.000 0.455 197 K N -1.094 119.272 120.400 -0.056 0.000 2.348 197 K HA 0.392 4.712 4.320 0.000 0.000 0.194 197 K C 0.166 176.854 176.600 0.146 0.000 1.052 197 K CA 0.301 56.597 56.287 0.016 0.000 1.004 197 K CB 0.175 32.663 32.500 -0.019 0.000 0.873 197 K HN 0.410 nan 8.250 nan 0.000 0.523 198 L N 1.841 123.148 121.223 0.140 0.000 2.309 198 L HA 0.410 4.750 4.340 0.000 0.000 0.261 198 L C -2.340 174.760 176.870 0.383 0.000 1.021 198 L CA -2.264 52.696 54.840 0.199 0.000 0.823 198 L CB 2.338 44.443 42.059 0.076 0.000 1.366 198 L HN -0.135 nan 8.230 nan 0.000 0.423 199 P HA 0.145 nan 4.420 nan 0.000 0.277 199 P C -0.255 177.143 177.300 0.164 0.000 1.271 199 P CA -0.322 62.945 63.100 0.278 0.000 0.795 199 P CB 0.886 32.633 31.700 0.079 0.000 1.101 200 E N -0.295 119.673 120.200 -0.387 0.000 2.110 200 E HA -0.126 4.224 4.350 0.000 0.000 0.193 200 E C 0.431 176.817 176.600 -0.356 0.000 0.988 200 E CA 1.129 56.964 56.400 -0.942 0.000 0.804 200 E CB -0.054 29.016 29.700 -1.050 0.000 0.745 200 E HN 0.349 nan 8.360 nan 0.000 0.458 201 R N 0.985 121.365 120.500 -0.200 0.000 2.338 201 R HA 0.393 4.733 4.340 0.000 0.000 0.317 201 R C -0.315 175.937 176.300 -0.081 0.000 0.968 201 R CA -0.388 55.650 56.100 -0.102 0.000 0.849 201 R CB 1.911 32.156 30.300 -0.092 0.000 1.128 201 R HN -0.057 nan 8.270 nan 0.000 0.448 202 V N -1.253 118.624 119.914 -0.063 0.000 3.156 202 V HA 0.652 4.772 4.120 0.000 0.000 0.310 202 V C -0.853 175.160 176.094 -0.134 0.000 1.234 202 V CA -1.184 61.028 62.300 -0.146 0.000 1.065 202 V CB 2.554 34.226 31.823 -0.252 0.000 1.088 202 V HN 0.635 nan 8.190 nan 0.000 0.451 203 K N 0.508 120.753 120.400 -0.258 0.000 2.371 203 K HA 0.699 5.019 4.320 0.000 0.000 0.251 203 K C -1.969 174.370 176.600 -0.435 0.000 0.934 203 K CA -0.360 55.814 56.287 -0.188 0.000 0.798 203 K CB 2.325 34.725 32.500 -0.168 0.000 1.204 203 K HN 0.596 nan 8.250 nan 0.000 0.427 204 F N 0.263 120.058 119.950 -0.259 0.000 2.458 204 F HA 0.684 5.211 4.527 0.000 0.000 0.330 204 F C 0.931 176.497 175.800 -0.389 0.000 1.082 204 F CA -0.027 57.748 58.000 -0.374 0.000 0.995 204 F CB 2.174 41.116 39.000 -0.097 0.000 1.170 204 F HN 0.676 nan 8.300 nan 0.000 0.478 205 G N 0.922 109.266 108.800 -0.759 0.000 2.427 205 G HA2 0.551 4.512 3.960 0.000 0.000 0.306 205 G HA3 0.551 4.512 3.960 0.000 0.000 0.306 205 G C -2.261 172.007 174.900 -1.052 0.000 1.280 205 G CA -0.754 43.858 45.100 -0.814 0.000 0.837 205 G HN 0.280 nan 8.290 nan 0.000 0.482 206 F N 0.008 119.849 119.950 -0.180 0.000 2.576 206 F HA 0.821 5.348 4.527 0.000 0.000 0.313 206 F C 0.416 176.276 175.800 0.100 0.000 1.078 206 F CA -0.748 57.234 58.000 -0.031 0.000 0.921 206 F CB 2.747 41.579 39.000 -0.279 0.000 1.232 206 F HN 0.523 nan 8.300 nan 0.000 0.459 207 S N 1.360 117.145 115.700 0.142 0.000 2.549 207 S HA 0.944 5.415 4.470 0.000 0.000 0.280 207 S C -1.385 173.097 174.600 -0.197 0.000 1.109 207 S CA -0.293 57.833 58.200 -0.123 0.000 0.905 207 S CB 1.514 64.421 63.200 -0.488 0.000 1.081 207 S HN 1.047 nan 8.310 nan 0.000 0.477 208 A N 2.003 124.665 122.820 -0.264 0.000 2.587 208 A HA 0.941 5.261 4.320 0.000 0.000 0.293 208 A C -0.616 176.734 177.584 -0.391 0.000 1.087 208 A CA -0.376 51.400 52.037 -0.434 0.000 0.692 208 A CB 1.472 20.081 19.000 -0.650 0.000 1.291 208 A HN 1.681 nan 8.150 nan 0.000 0.407 209 S N -0.658 114.793 115.700 -0.415 0.000 2.643 209 S HA 0.946 5.416 4.470 0.000 0.000 0.270 209 S C -0.189 174.334 174.600 -0.128 0.000 1.166 209 S CA -0.188 57.875 58.200 -0.228 0.000 0.815 209 S CB 1.169 64.262 63.200 -0.178 0.000 1.139 209 S HN 2.340 nan 8.310 nan 0.000 0.472 210 G N -0.068 108.687 108.800 -0.074 0.000 2.727 210 G HA2 0.762 4.722 3.960 0.000 0.000 0.289 210 G HA3 0.762 4.722 3.960 0.000 0.000 0.289 210 G C -0.626 174.234 174.900 -0.067 0.000 1.418 210 G CA -0.130 44.946 45.100 -0.040 0.000 0.818 210 G HN 1.529 nan 8.290 nan 0.000 0.486 211 S N -1.361 114.295 115.700 -0.074 0.000 2.855 211 S HA 0.517 4.987 4.470 0.000 0.000 0.308 211 S C 1.371 175.940 174.600 -0.052 0.000 1.077 211 S CA -0.184 57.976 58.200 -0.066 0.000 0.896 211 S CB 0.834 63.983 63.200 -0.084 0.000 1.339 211 S HN 0.816 nan 8.310 nan 0.000 0.602 212 L N 0.375 121.586 121.223 -0.021 0.000 2.027 212 L HA 0.211 4.551 4.340 0.000 0.000 0.206 212 L C 2.075 179.007 176.870 0.104 0.000 1.074 212 L CA 1.992 56.846 54.840 0.023 0.000 0.745 212 L CB -0.944 41.133 42.059 0.029 0.000 0.898 212 L HN 0.903 nan 8.230 nan 0.000 0.433 213 G N -1.486 107.370 108.800 0.092 0.000 2.796 213 G HA2 0.120 4.080 3.960 0.000 0.000 0.210 213 G HA3 0.120 4.080 3.960 0.000 0.000 0.210 213 G C 0.693 175.708 174.900 0.192 0.000 1.146 213 G CA 0.387 45.600 45.100 0.190 0.000 0.779 213 G HN 0.461 nan 8.290 nan 0.000 0.535 214 G N 0.618 109.438 108.800 0.033 0.000 2.428 214 G HA2 0.611 4.571 3.960 0.000 0.000 0.320 214 G HA3 0.611 4.571 3.960 0.000 0.000 0.320 214 G C -0.426 174.461 174.900 -0.022 0.000 1.098 214 G CA -0.602 44.495 45.100 -0.005 0.000 0.984 214 G HN 0.242 nan 8.290 nan 0.000 0.444 215 R N 1.450 121.947 120.500 -0.005 0.000 2.707 215 R HA 0.626 4.966 4.340 0.000 0.000 0.272 215 R C -0.821 175.454 176.300 -0.043 0.000 1.011 215 R CA -0.892 55.148 56.100 -0.099 0.000 0.893 215 R CB 2.481 32.519 30.300 -0.437 0.000 1.233 215 R HN 0.778 nan 8.270 nan 0.000 0.464 216 Q N 1.026 120.773 119.800 -0.087 0.000 2.756 216 Q HA 0.383 4.723 4.340 0.000 0.000 0.295 216 Q C -1.315 174.513 176.000 -0.286 0.000 0.903 216 Q CA -0.936 54.763 55.803 -0.174 0.000 0.768 216 Q CB 1.075 29.681 28.738 -0.220 0.000 1.472 216 Q HN 0.491 nan 8.270 nan 0.000 0.416 217 I N 2.031 122.465 120.570 -0.227 0.000 2.416 217 I HA 0.214 4.384 4.170 0.000 0.000 0.288 217 I C -0.731 175.231 176.117 -0.259 0.000 1.051 217 I CA -0.269 60.937 61.300 -0.156 0.000 1.375 217 I CB 0.205 38.169 38.000 -0.060 0.000 1.407 217 I HN 0.515 nan 8.210 nan 0.000 0.516 218 H N 6.689 125.759 119.070 -0.001 0.000 2.638 218 H HA 0.575 5.131 4.556 0.000 0.000 0.317 218 H C -0.829 174.489 175.328 -0.015 0.000 1.006 218 H CA -0.438 55.604 56.048 -0.010 0.000 1.222 218 H CB 1.053 30.788 29.762 -0.045 0.000 1.419 218 H HN 0.394 nan 8.280 nan 0.000 0.489 219 L N 3.931 125.221 121.223 0.111 0.000 2.346 219 L HA 0.475 4.815 4.340 0.000 0.000 0.274 219 L C -0.662 176.239 176.870 0.052 0.000 1.007 219 L CA -0.955 53.927 54.840 0.070 0.000 0.818 219 L CB 1.907 44.015 42.059 0.082 0.000 1.284 219 L HN 0.498 nan 8.230 nan 0.000 0.424 220 I N 2.488 123.036 120.570 -0.037 0.000 2.362 220 I HA 0.347 4.517 4.170 0.000 0.000 0.289 220 I C 0.682 176.879 176.117 0.134 0.000 0.994 220 I CA -0.158 61.069 61.300 -0.122 0.000 1.158 220 I CB 1.634 39.354 38.000 -0.466 0.000 1.315 220 I HN 0.710 nan 8.210 nan 0.000 0.451 221 R N 2.990 123.621 120.500 0.218 0.000 2.167 221 R HA 0.166 4.506 4.340 0.000 0.000 0.201 221 R C 0.237 176.745 176.300 0.347 0.000 1.024 221 R CA 0.354 56.624 56.100 0.284 0.000 1.053 221 R CB 0.365 30.755 30.300 0.151 0.000 0.987 221 R HN 0.770 nan 8.270 nan 0.000 0.493 222 S N -1.571 114.352 115.700 0.372 0.000 2.588 222 S HA 0.530 5.000 4.470 0.000 0.000 0.269 222 S C -2.133 172.839 174.600 0.620 0.000 1.157 222 S CA -0.988 57.417 58.200 0.342 0.000 0.824 222 S CB 2.048 65.365 63.200 0.195 0.000 1.126 222 S HN 0.246 nan 8.310 nan 0.000 0.464 223 W N 1.996 123.553 121.300 0.429 0.000 3.775 223 W HA 0.609 5.269 4.660 0.000 0.000 0.315 223 W C -1.412 175.412 176.519 0.508 0.000 1.169 223 W CA -0.310 57.379 57.345 0.573 0.000 1.266 223 W CB 1.306 31.247 29.460 0.802 0.000 1.269 223 W HN 1.230 nan 8.180 nan 0.000 0.471 224 S N 4.468 120.381 115.700 0.355 0.000 2.536 224 S HA 0.913 5.383 4.470 0.000 0.000 0.298 224 S C -1.436 172.992 174.600 -0.287 0.000 1.083 224 S CA -0.600 57.568 58.200 -0.054 0.000 0.995 224 S CB 2.802 65.996 63.200 -0.010 0.000 1.058 224 S HN 0.700 nan 8.310 nan 0.000 0.488 225 F N 0.417 119.798 119.950 -0.947 0.000 2.650 225 F HA 0.649 5.176 4.527 0.000 0.000 0.310 225 F C -1.539 173.758 175.800 -0.838 0.000 1.112 225 F CA -0.037 57.355 58.000 -1.012 0.000 0.986 225 F CB 1.924 39.865 39.000 -1.765 0.000 1.285 225 F HN 0.750 nan 8.300 nan 0.000 0.440 226 T N 3.399 117.303 114.554 -1.083 0.000 3.071 226 T HA 0.573 4.923 4.350 0.000 0.000 0.311 226 T C -1.370 172.842 174.700 -0.812 0.000 1.042 226 T CA -0.791 60.889 62.100 -0.699 0.000 1.028 226 T CB 1.421 70.071 68.868 -0.364 0.000 1.068 226 T HN 0.714 nan 8.240 nan 0.000 0.451 227 S N 1.788 117.197 115.700 -0.485 0.000 2.526 227 S HA 0.857 5.327 4.470 0.000 0.000 0.293 227 S C -0.771 173.818 174.600 -0.018 0.000 1.092 227 S CA -0.750 57.336 58.200 -0.190 0.000 0.980 227 S CB 1.997 65.221 63.200 0.039 0.000 1.048 227 S HN 0.500 nan 8.310 nan 0.000 0.483 228 T N 3.046 117.619 114.554 0.032 0.000 2.879 228 T HA 0.557 4.908 4.350 0.000 0.000 0.290 228 T C -1.426 173.325 174.700 0.085 0.000 0.993 228 T CA -0.471 61.655 62.100 0.042 0.000 0.975 228 T CB 1.212 70.084 68.868 0.007 0.000 0.981 228 T HN 0.702 nan 8.240 nan 0.000 0.439 229 L N 4.689 125.967 121.223 0.091 0.000 2.325 229 L HA 0.619 4.959 4.340 0.000 0.000 0.281 229 L C -0.617 176.299 176.870 0.076 0.000 1.004 229 L CA -0.627 54.277 54.840 0.107 0.000 0.823 229 L CB 0.728 42.863 42.059 0.126 0.000 1.236 229 L HN 0.672 nan 8.230 nan 0.000 0.415 230 I N 4.898 125.510 120.570 0.070 0.000 2.576 230 I HA 0.045 4.215 4.170 0.000 0.000 0.288 230 I C 0.263 176.412 176.117 0.054 0.000 1.126 230 I CA 0.183 61.514 61.300 0.052 0.000 1.362 230 I CB 0.203 38.229 38.000 0.044 0.000 1.419 230 I HN 0.711 nan 8.210 nan 0.000 0.533 231 T N 1.715 116.296 114.554 0.045 0.000 3.151 231 T HA 0.462 4.812 4.350 0.000 0.000 0.332 231 T C -0.068 174.651 174.700 0.033 0.000 1.245 231 T CA -0.579 61.546 62.100 0.041 0.000 1.019 231 T CB 0.838 69.728 68.868 0.036 0.000 1.109 231 T HN 0.709 nan 8.240 nan 0.000 0.621 232 T N 0.000 114.574 114.554 0.034 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.027 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658