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 1qf3_1_C 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 E N 1.114 121.343 120.200 0.047 0.000 2.092 2 E HA 0.572 4.925 4.350 0.004 0.000 0.271 2 E C -0.921 175.716 176.600 0.061 0.000 0.919 2 E CA -0.130 56.303 56.400 0.054 0.000 0.760 2 E CB 0.979 30.717 29.700 0.064 0.000 1.106 2 E HN 0.568 nan 8.360 nan 0.000 0.408 3 T N 2.907 117.491 114.554 0.049 0.000 2.829 3 T HA 0.411 4.763 4.350 0.004 0.000 0.280 3 T C -0.799 173.938 174.700 0.061 0.000 0.999 3 T CA -0.532 61.594 62.100 0.043 0.000 0.983 3 T CB 1.529 70.404 68.868 0.011 0.000 0.968 3 T HN 0.181 nan 8.240 nan 0.000 0.446 4 V N 3.423 123.388 119.914 0.084 0.000 2.487 4 V HA 0.791 4.913 4.120 0.004 0.000 0.298 4 V C -0.347 175.796 176.094 0.082 0.000 1.028 4 V CA -0.744 61.637 62.300 0.136 0.000 0.860 4 V CB 1.658 33.627 31.823 0.244 0.000 0.991 4 V HN 1.073 nan 8.190 nan 0.000 0.427 5 S N 4.718 120.440 115.700 0.038 0.000 2.546 5 S HA 0.924 5.397 4.470 0.004 0.000 0.272 5 S C -1.088 173.452 174.600 -0.099 0.000 1.140 5 S CA -0.721 57.410 58.200 -0.116 0.000 0.920 5 S CB 2.074 65.182 63.200 -0.153 0.000 1.083 5 S HN 0.994 nan 8.310 nan 0.000 0.476 6 F N -0.389 119.377 119.950 -0.308 0.000 2.662 6 F HA 0.882 5.411 4.527 0.003 0.000 0.312 6 F C -1.180 174.304 175.800 -0.527 0.000 1.113 6 F CA -0.970 56.742 58.000 -0.481 0.000 0.951 6 F CB 1.357 39.943 39.000 -0.690 0.000 1.344 6 F HN 0.689 nan 8.300 nan 0.000 0.462 7 N N 0.807 119.267 118.700 -0.400 0.000 2.397 7 N HA 0.552 5.295 4.740 0.004 0.000 0.291 7 N C -2.382 172.845 175.510 -0.472 0.000 1.065 7 N CA -0.525 52.323 53.050 -0.338 0.000 0.884 7 N CB 1.385 39.748 38.487 -0.207 0.000 1.551 7 N HN 0.597 nan 8.380 nan 0.000 0.487 8 F N 2.467 122.424 119.950 0.011 0.000 2.445 8 F HA 0.470 5.001 4.527 0.006 0.000 0.348 8 F C 1.237 176.925 175.800 -0.186 0.000 1.125 8 F CA -0.826 57.069 58.000 -0.177 0.000 0.983 8 F CB 1.541 40.301 39.000 -0.399 0.000 1.198 8 F HN 0.464 nan 8.300 nan 0.000 0.436 9 N N 0.849 119.547 118.700 -0.002 0.000 2.405 9 N HA 0.010 4.753 4.740 0.004 0.000 0.175 9 N C -0.132 175.378 175.510 0.000 0.000 1.051 9 N CA 0.443 53.507 53.050 0.023 0.000 0.899 9 N CB 0.484 38.985 38.487 0.024 0.000 1.000 9 N HN 0.529 nan 8.380 nan 0.000 0.451 10 S N -0.523 115.121 115.700 -0.094 0.000 2.537 10 S HA 0.605 5.078 4.470 0.004 0.000 0.271 10 S C -1.139 173.365 174.600 -0.159 0.000 1.148 10 S CA -0.919 57.260 58.200 -0.034 0.000 0.868 10 S CB 1.002 64.247 63.200 0.075 0.000 1.115 10 S HN -0.047 nan 8.310 nan 0.000 0.461 11 F N 1.629 121.691 119.950 0.186 0.000 2.470 11 F HA 0.816 5.345 4.527 0.005 0.000 0.329 11 F C 0.846 176.739 175.800 0.155 0.000 1.072 11 F CA -0.349 57.742 58.000 0.152 0.000 0.989 11 F CB 2.232 41.303 39.000 0.119 0.000 1.193 11 F HN 0.864 nan 8.300 nan 0.000 0.481 12 S N -0.262 115.646 115.700 0.348 0.000 2.540 12 S HA 0.478 4.951 4.470 0.004 0.000 0.275 12 S C -1.321 173.430 174.600 0.252 0.000 1.123 12 S CA -1.198 57.144 58.200 0.236 0.000 0.907 12 S CB 1.482 64.779 63.200 0.163 0.000 1.081 12 S HN 0.638 nan 8.310 nan 0.000 0.476 13 E N 0.821 121.083 120.200 0.103 0.000 2.316 13 E HA 0.516 4.868 4.350 0.004 0.000 0.275 13 E C 0.929 177.557 176.600 0.048 0.000 1.029 13 E CA -0.500 55.879 56.400 -0.035 0.000 0.871 13 E CB 0.381 29.934 29.700 -0.245 0.000 1.022 13 E HN 1.430 nan 8.360 nan 0.000 0.418 14 G N 3.391 112.254 108.800 0.106 0.000 2.211 14 G HA2 -0.278 3.684 3.960 0.004 0.000 0.201 14 G HA3 -0.278 3.684 3.960 0.004 0.000 0.201 14 G C 0.001 174.967 174.900 0.111 0.000 0.997 14 G CA -0.074 45.077 45.100 0.084 0.000 0.652 14 G HN 0.689 nan 8.290 nan 0.000 0.500 15 N N 1.820 120.618 118.700 0.164 0.000 2.411 15 N HA 0.323 5.066 4.740 0.004 0.000 0.259 15 N C -0.497 175.071 175.510 0.097 0.000 1.103 15 N CA -1.088 52.043 53.050 0.136 0.000 0.954 15 N CB 1.368 39.962 38.487 0.177 0.000 1.085 15 N HN 0.071 nan 8.380 nan 0.000 0.485 16 P HA -0.110 nan 4.420 nan 0.000 0.226 16 P C 0.592 177.850 177.300 -0.070 0.000 1.146 16 P CA 0.691 63.790 63.100 -0.003 0.000 0.773 16 P CB 0.191 31.886 31.700 -0.009 0.000 0.772 17 A N -0.676 122.112 122.820 -0.053 0.000 2.169 17 A HA 0.147 4.470 4.320 0.004 0.000 0.212 17 A C 1.279 178.712 177.584 -0.251 0.000 1.153 17 A CA 0.293 52.238 52.037 -0.153 0.000 0.756 17 A CB -0.471 18.567 19.000 0.063 0.000 0.813 17 A HN 0.180 nan 8.150 nan 0.000 0.471 18 I N -0.045 120.405 120.570 -0.200 0.000 2.530 18 I HA 0.241 4.414 4.170 0.004 0.000 0.297 18 I C -0.661 175.220 176.117 -0.393 0.000 1.011 18 I CA -0.538 60.543 61.300 -0.365 0.000 1.107 18 I CB 1.975 39.675 38.000 -0.501 0.000 1.285 18 I HN 0.123 nan 8.210 nan 0.000 0.436 19 N N 4.993 123.421 118.700 -0.453 0.000 2.417 19 N HA 0.491 5.234 4.740 0.004 0.000 0.274 19 N C -1.504 173.774 175.510 -0.386 0.000 0.987 19 N CA -0.529 52.346 53.050 -0.291 0.000 0.912 19 N CB 1.492 39.859 38.487 -0.200 0.000 1.177 19 N HN 0.257 nan 8.380 nan 0.000 0.490 20 F N 1.364 121.273 119.950 -0.069 0.000 2.421 20 F HA 0.384 4.914 4.527 0.005 0.000 0.337 20 F C 0.443 176.208 175.800 -0.058 0.000 1.105 20 F CA -0.530 57.431 58.000 -0.066 0.000 1.049 20 F CB 1.438 40.404 39.000 -0.057 0.000 1.139 20 F HN 0.154 nan 8.300 nan 0.000 0.479 21 Q N 1.634 121.495 119.800 0.103 0.000 2.305 21 Q HA 0.593 4.936 4.340 0.004 0.000 0.271 21 Q C 0.149 176.164 176.000 0.024 0.000 1.046 21 Q CA -0.639 55.187 55.803 0.039 0.000 0.798 21 Q CB 2.621 31.357 28.738 -0.003 0.000 1.286 21 Q HN 0.963 nan 8.270 nan 0.000 0.435 22 G N 2.291 111.095 108.800 0.006 0.000 2.512 22 G HA2 -0.246 3.716 3.960 0.004 0.000 0.240 22 G HA3 -0.246 3.716 3.960 0.004 0.000 0.240 22 G C -0.341 174.553 174.900 -0.009 0.000 1.246 22 G CA -0.171 44.920 45.100 -0.013 0.000 0.919 22 G HN 0.710 nan 8.290 nan 0.000 0.577 23 D N 0.850 121.237 120.400 -0.022 0.000 2.346 23 D HA 0.208 4.851 4.640 0.004 0.000 0.248 23 D C 1.370 177.663 176.300 -0.011 0.000 1.173 23 D CA 0.537 54.523 54.000 -0.023 0.000 0.878 23 D CB -0.178 40.603 40.800 -0.033 0.000 0.919 23 D HN 0.459 nan 8.370 nan 0.000 0.513 24 V N 0.471 120.395 119.914 0.017 0.000 2.763 24 V HA 0.142 4.264 4.120 0.004 0.000 0.306 24 V C 0.893 176.981 176.094 -0.010 0.000 1.059 24 V CA 0.343 62.676 62.300 0.056 0.000 1.138 24 V CB 1.276 33.225 31.823 0.210 0.000 0.940 24 V HN 0.025 nan 8.190 nan 0.000 0.489 25 T N 3.250 117.797 114.554 -0.012 0.000 2.956 25 T HA 0.526 4.879 4.350 0.004 0.000 0.312 25 T C -1.143 173.537 174.700 -0.033 0.000 1.151 25 T CA -0.349 61.709 62.100 -0.069 0.000 1.024 25 T CB 1.673 70.514 68.868 -0.045 0.000 1.140 25 T HN 0.386 nan 8.240 nan 0.000 0.473 26 V N 6.111 125.985 119.914 -0.067 0.000 2.328 26 V HA 0.446 4.568 4.120 0.004 0.000 0.278 26 V C 0.444 176.555 176.094 0.028 0.000 1.021 26 V CA -0.723 61.589 62.300 0.019 0.000 0.838 26 V CB 0.871 32.711 31.823 0.030 0.000 0.999 26 V HN 0.745 nan 8.190 nan 0.000 0.447 27 L N 3.513 124.770 121.223 0.056 0.000 2.474 27 L HA 0.186 4.529 4.340 0.004 0.000 0.259 27 L C 1.891 178.798 176.870 0.061 0.000 1.232 27 L CA 0.016 54.886 54.840 0.051 0.000 0.821 27 L CB 0.559 42.652 42.059 0.058 0.000 1.108 27 L HN 0.793 nan 8.230 nan 0.000 0.495 28 S N -0.081 115.648 115.700 0.048 0.000 2.442 28 S HA -0.155 4.318 4.470 0.004 0.000 0.236 28 S C 1.173 175.811 174.600 0.063 0.000 1.007 28 S CA 1.061 59.290 58.200 0.049 0.000 0.965 28 S CB -0.615 62.606 63.200 0.035 0.000 0.773 28 S HN 0.857 nan 8.310 nan 0.000 0.504 29 N N 1.251 119.995 118.700 0.074 0.000 2.398 29 N HA 0.240 4.983 4.740 0.004 0.000 0.188 29 N C 1.213 176.793 175.510 0.117 0.000 1.122 29 N CA 0.668 53.768 53.050 0.084 0.000 0.866 29 N CB -0.426 38.107 38.487 0.076 0.000 0.970 29 N HN 0.564 nan 8.380 nan 0.000 0.462 30 G N -0.494 108.390 108.800 0.140 0.000 2.195 30 G HA2 -0.288 3.674 3.960 0.004 0.000 0.246 30 G HA3 -0.288 3.674 3.960 0.004 0.000 0.246 30 G C -0.311 174.775 174.900 0.311 0.000 0.984 30 G CA -0.040 45.184 45.100 0.206 0.000 0.633 30 G HN 0.552 nan 8.290 nan 0.000 0.525 31 N N -0.074 118.768 118.700 0.237 0.000 2.467 31 N HA 0.565 5.308 4.740 0.004 0.000 0.262 31 N C -0.096 175.511 175.510 0.163 0.000 1.234 31 N CA -0.228 52.966 53.050 0.240 0.000 0.952 31 N CB 0.981 39.562 38.487 0.158 0.000 1.158 31 N HN 0.216 nan 8.380 nan 0.000 0.463 32 I N 1.218 121.825 120.570 0.062 0.000 2.354 32 I HA 0.108 4.280 4.170 0.004 0.000 0.292 32 I C -0.137 175.984 176.117 0.008 0.000 0.989 32 I CA -0.383 60.907 61.300 -0.017 0.000 1.188 32 I CB 1.504 39.362 38.000 -0.235 0.000 1.342 32 I HN 0.439 nan 8.210 nan 0.000 0.457 33 Q N 6.096 125.913 119.800 0.028 0.000 2.340 33 Q HA 0.359 4.702 4.340 0.004 0.000 0.259 33 Q C 0.064 176.083 176.000 0.031 0.000 0.964 33 Q CA -0.491 55.333 55.803 0.036 0.000 0.900 33 Q CB 1.527 30.284 28.738 0.031 0.000 1.228 33 Q HN 0.745 nan 8.270 nan 0.000 0.449 34 L N 2.213 123.459 121.223 0.038 0.000 2.131 34 L HA 0.035 4.378 4.340 0.004 0.000 0.206 34 L C 1.139 178.006 176.870 -0.006 0.000 1.087 34 L CA 0.914 55.758 54.840 0.005 0.000 0.767 34 L CB -0.078 41.955 42.059 -0.043 0.000 0.917 34 L HN 0.673 nan 8.230 nan 0.000 0.441 35 T N -3.709 110.866 114.554 0.034 0.000 2.942 35 T HA 0.290 4.643 4.350 0.004 0.000 0.289 35 T C -0.303 174.401 174.700 0.007 0.000 1.044 35 T CA -0.811 61.296 62.100 0.012 0.000 1.023 35 T CB 2.138 71.025 68.868 0.032 0.000 1.123 35 T HN -0.121 nan 8.240 nan 0.000 0.512 36 N N 1.353 120.040 118.700 -0.023 0.000 2.426 36 N HA 0.172 4.915 4.740 0.004 0.000 0.257 36 N C 0.555 176.028 175.510 -0.062 0.000 1.002 36 N CA -0.727 52.302 53.050 -0.035 0.000 0.942 36 N CB 0.907 39.371 38.487 -0.039 0.000 1.112 36 N HN 0.459 nan 8.380 nan 0.000 0.499 37 L N 3.055 124.238 121.223 -0.068 0.000 2.450 37 L HA 0.014 4.357 4.340 0.004 0.000 0.224 37 L C 1.233 178.008 176.870 -0.159 0.000 1.149 37 L CA 0.987 55.752 54.840 -0.126 0.000 0.816 37 L CB -0.606 41.402 42.059 -0.085 0.000 0.932 37 L HN 0.580 nan 8.230 nan 0.000 0.449 38 N N -0.699 117.946 118.700 -0.091 0.000 2.214 38 N HA 0.091 4.834 4.740 0.004 0.000 0.214 38 N C 0.072 175.548 175.510 -0.057 0.000 1.132 38 N CA 0.092 53.105 53.050 -0.063 0.000 0.856 38 N CB 0.974 39.447 38.487 -0.023 0.000 1.020 38 N HN 0.316 nan 8.380 nan 0.000 0.509 39 K N 0.791 121.145 120.400 -0.076 0.000 2.259 39 K HA 0.431 4.753 4.320 0.004 0.000 0.252 39 K C -0.412 176.147 176.600 -0.068 0.000 0.936 39 K CA -0.640 55.613 56.287 -0.058 0.000 0.810 39 K CB 2.925 35.395 32.500 -0.049 0.000 1.143 39 K HN -0.265 nan 8.250 nan 0.000 0.427 40 V N 2.849 122.737 119.914 -0.045 0.000 2.686 40 V HA 0.010 4.133 4.120 0.004 0.000 0.295 40 V C 0.486 176.554 176.094 -0.044 0.000 1.055 40 V CA -0.143 62.134 62.300 -0.039 0.000 1.050 40 V CB 0.425 32.237 31.823 -0.018 0.000 0.984 40 V HN 0.928 nan 8.190 nan 0.000 0.482 41 N N 1.714 120.385 118.700 -0.048 0.000 2.727 41 N HA -0.178 4.565 4.740 0.004 0.000 0.249 41 N C 0.279 175.753 175.510 -0.059 0.000 1.048 41 N CA 0.484 53.504 53.050 -0.050 0.000 0.714 41 N CB -0.389 38.075 38.487 -0.039 0.000 0.959 41 N HN 0.696 nan 8.380 nan 0.000 0.544 42 S N 0.101 115.761 115.700 -0.065 0.000 2.568 42 S HA 0.420 4.893 4.470 0.004 0.000 0.282 42 S C 0.026 174.577 174.600 -0.081 0.000 1.338 42 S CA -0.178 57.982 58.200 -0.067 0.000 1.045 42 S CB 0.874 64.035 63.200 -0.064 0.000 0.873 42 S HN 0.189 nan 8.310 nan 0.000 0.516 43 V N 3.087 122.951 119.914 -0.082 0.000 2.752 43 V HA 0.710 4.832 4.120 0.004 0.000 0.302 43 V C 0.283 176.324 176.094 -0.087 0.000 1.133 43 V CA -0.384 61.852 62.300 -0.106 0.000 0.919 43 V CB 1.865 33.620 31.823 -0.113 0.000 1.026 43 V HN 1.047 nan 8.190 nan 0.000 0.429 44 G N 3.985 112.727 108.800 -0.097 0.000 2.638 44 G HA2 0.830 4.792 3.960 0.004 0.000 0.302 44 G HA3 0.830 4.792 3.960 0.004 0.000 0.302 44 G C -1.301 173.563 174.900 -0.060 0.000 1.365 44 G CA -0.784 44.282 45.100 -0.057 0.000 0.987 44 G HN 0.571 nan 8.290 nan 0.000 0.495 45 R N 0.359 120.844 120.500 -0.025 0.000 2.651 45 R HA 0.674 5.016 4.340 0.004 0.000 0.278 45 R C -1.869 174.410 176.300 -0.036 0.000 1.010 45 R CA -0.881 55.214 56.100 -0.009 0.000 0.896 45 R CB 2.869 33.173 30.300 0.007 0.000 1.211 45 R HN 0.423 nan 8.270 nan 0.000 0.456 46 V N 4.643 124.495 119.914 -0.103 0.000 2.588 46 V HA 0.611 4.734 4.120 0.004 0.000 0.304 46 V C -1.184 174.707 176.094 -0.339 0.000 1.042 46 V CA -0.654 61.484 62.300 -0.270 0.000 0.877 46 V CB 1.867 33.493 31.823 -0.329 0.000 0.996 46 V HN 0.563 nan 8.190 nan 0.000 0.425 47 L N 5.249 126.275 121.223 -0.329 0.000 2.354 47 L HA 0.533 4.875 4.340 0.004 0.000 0.264 47 L C -1.294 175.472 176.870 -0.174 0.000 1.008 47 L CA -1.015 53.659 54.840 -0.277 0.000 0.819 47 L CB 2.161 44.075 42.059 -0.241 0.000 1.339 47 L HN 0.670 nan 8.230 nan 0.000 0.420 48 Y N 1.145 121.334 120.300 -0.185 0.000 2.480 48 Y HA 0.274 4.826 4.550 0.003 0.000 0.341 48 Y C 1.031 176.789 175.900 -0.238 0.000 1.031 48 Y CA -0.148 57.790 58.100 -0.269 0.000 1.295 48 Y CB 1.462 39.672 38.460 -0.416 0.000 1.162 48 Y HN 0.724 nan 8.280 nan 0.000 0.523 49 A N 6.633 129.069 122.820 -0.639 0.000 1.903 49 A HA -0.239 4.083 4.320 0.004 0.000 0.219 49 A C 1.400 178.705 177.584 -0.465 0.000 1.191 49 A CA 1.546 53.288 52.037 -0.491 0.000 0.638 49 A CB -0.591 18.157 19.000 -0.420 0.000 0.823 49 A HN 0.804 nan 8.150 nan 0.000 0.451 50 M N 1.586 120.757 119.600 -0.716 0.000 2.188 50 M HA 0.214 4.697 4.480 0.004 0.000 0.354 50 M C -2.385 173.844 176.300 -0.119 0.000 1.342 50 M CA -2.157 52.928 55.300 -0.357 0.000 1.117 50 M CB 1.013 33.435 32.600 -0.298 0.000 1.670 50 M HN 0.068 nan 8.290 nan 0.000 0.466 51 P HA 0.150 nan 4.420 nan 0.000 0.276 51 P C -1.179 176.158 177.300 0.063 0.000 1.230 51 P CA -0.286 62.805 63.100 -0.015 0.000 0.776 51 P CB 0.754 32.423 31.700 -0.052 0.000 0.888 52 V N 4.738 124.729 119.914 0.128 0.000 2.481 52 V HA 0.326 4.448 4.120 0.004 0.000 0.286 52 V C 1.083 177.258 176.094 0.135 0.000 1.042 52 V CA -0.679 61.743 62.300 0.203 0.000 0.928 52 V CB 1.275 33.337 31.823 0.398 0.000 0.986 52 V HN 0.528 nan 8.190 nan 0.000 0.462 53 R N 4.385 124.953 120.500 0.114 0.000 2.235 53 R HA 0.313 4.656 4.340 0.004 0.000 0.338 53 R C 0.917 177.293 176.300 0.128 0.000 1.087 53 R CA -0.255 55.874 56.100 0.049 0.000 0.948 53 R CB 0.377 30.687 30.300 0.017 0.000 1.099 53 R HN 0.888 nan 8.270 nan 0.000 0.483 54 I N 2.366 123.025 120.570 0.148 0.000 3.226 54 I HA 0.246 4.419 4.170 0.004 0.000 0.277 54 I C 0.060 176.411 176.117 0.389 0.000 1.243 54 I CA -0.254 61.222 61.300 0.294 0.000 1.459 54 I CB 0.005 38.211 38.000 0.342 0.000 1.093 54 I HN 0.391 nan 8.210 nan 0.000 0.453 55 W N 0.398 121.763 121.300 0.109 0.000 3.248 55 W HA 0.629 5.292 4.660 0.004 0.000 0.311 55 W C -1.809 174.754 176.519 0.074 0.000 1.258 55 W CA -1.185 56.218 57.345 0.096 0.000 1.191 55 W CB 0.760 30.276 29.460 0.093 0.000 1.389 55 W HN -0.222 nan 8.180 nan 0.000 0.561 56 S N 1.049 116.965 115.700 0.359 0.000 2.454 56 S HA 0.354 4.827 4.470 0.004 0.000 0.306 56 S C 0.943 175.743 174.600 0.333 0.000 1.100 56 S CA 0.154 58.452 58.200 0.164 0.000 1.087 56 S CB 1.502 64.777 63.200 0.125 0.000 1.019 56 S HN 0.536 nan 8.310 nan 0.000 0.480 57 S N 4.242 120.041 115.700 0.164 0.000 2.489 57 S HA 0.060 4.533 4.470 0.004 0.000 0.228 57 S C 1.808 176.514 174.600 0.176 0.000 0.995 57 S CA 0.485 58.861 58.200 0.293 0.000 0.934 57 S CB -0.366 62.926 63.200 0.153 0.000 0.771 57 S HN 0.810 nan 8.310 nan 0.000 0.522 58 A N 2.626 125.514 122.820 0.113 0.000 1.840 58 A HA 0.004 4.327 4.320 0.004 0.000 0.214 58 A C 2.556 180.195 177.584 0.091 0.000 1.198 58 A CA 1.983 54.069 52.037 0.081 0.000 0.608 58 A CB -1.448 17.584 19.000 0.053 0.000 0.839 58 A HN 0.688 nan 8.150 nan 0.000 0.443 59 T N -4.763 109.855 114.554 0.106 0.000 2.901 59 T HA 0.405 4.758 4.350 0.004 0.000 0.252 59 T C 1.549 176.318 174.700 0.114 0.000 1.035 59 T CA 1.395 63.554 62.100 0.097 0.000 1.142 59 T CB -0.081 68.843 68.868 0.093 0.000 0.869 59 T HN 1.735 nan 8.240 nan 0.000 0.442 60 G N 1.451 110.353 108.800 0.170 0.000 2.184 60 G HA2 -0.188 3.775 3.960 0.004 0.000 0.206 60 G HA3 -0.188 3.775 3.960 0.004 0.000 0.206 60 G C -0.183 174.808 174.900 0.152 0.000 0.995 60 G CA -0.225 44.972 45.100 0.162 0.000 0.651 60 G HN 0.686 nan 8.290 nan 0.000 0.511 61 N N -0.414 118.391 118.700 0.174 0.000 2.503 61 N HA 0.507 5.250 4.740 0.004 0.000 0.267 61 N C -0.138 175.517 175.510 0.241 0.000 1.214 61 N CA -0.082 53.066 53.050 0.163 0.000 0.959 61 N CB 1.751 40.322 38.487 0.139 0.000 1.142 61 N HN 0.102 nan 8.380 nan 0.000 0.455 62 V N 0.710 120.752 119.914 0.215 0.000 2.715 62 V HA 0.655 4.777 4.120 0.004 0.000 0.310 62 V C 0.141 176.403 176.094 0.280 0.000 1.054 62 V CA -0.878 61.596 62.300 0.290 0.000 0.928 62 V CB 1.596 33.571 31.823 0.253 0.000 1.007 62 V HN 0.794 nan 8.190 nan 0.000 0.437 63 A N 2.603 125.625 122.820 0.336 0.000 2.271 63 A HA 0.799 5.122 4.320 0.004 0.000 0.288 63 A C 0.188 177.995 177.584 0.372 0.000 1.094 63 A CA -0.285 51.937 52.037 0.309 0.000 0.828 63 A CB 0.691 19.881 19.000 0.318 0.000 1.091 63 A HN 0.765 nan 8.150 nan 0.000 0.493 64 S N -0.642 115.217 115.700 0.266 0.000 2.568 64 S HA 0.815 5.288 4.470 0.004 0.000 0.302 64 S C -0.911 173.818 174.600 0.214 0.000 1.082 64 S CA -0.289 58.030 58.200 0.198 0.000 1.009 64 S CB 1.029 64.255 63.200 0.043 0.000 1.069 64 S HN 0.855 nan 8.310 nan 0.000 0.500 65 F N 0.415 120.417 119.950 0.086 0.000 2.645 65 F HA 0.875 5.404 4.527 0.003 0.000 0.310 65 F C -1.742 173.978 175.800 -0.132 0.000 1.102 65 F CA -1.445 56.468 58.000 -0.144 0.000 0.952 65 F CB 0.981 39.817 39.000 -0.274 0.000 1.326 65 F HN 0.408 nan 8.300 nan 0.000 0.456 66 L N 1.903 123.113 121.223 -0.021 0.000 2.439 66 L HA 0.805 5.148 4.340 0.004 0.000 0.270 66 L C -1.119 175.712 176.870 -0.065 0.000 0.972 66 L CA 0.094 54.917 54.840 -0.028 0.000 0.836 66 L CB 1.897 43.900 42.059 -0.094 0.000 1.255 66 L HN 1.036 nan 8.230 nan 0.000 0.404 67 T N 2.787 117.412 114.554 0.117 0.000 2.933 67 T HA 0.852 5.204 4.350 0.004 0.000 0.305 67 T C -1.394 173.439 174.700 0.221 0.000 1.092 67 T CA -0.043 62.179 62.100 0.203 0.000 1.008 67 T CB 1.167 70.321 68.868 0.478 0.000 1.102 67 T HN 0.866 nan 8.240 nan 0.000 0.469 68 S N 3.033 118.901 115.700 0.281 0.000 2.540 68 S HA 0.929 5.402 4.470 0.004 0.000 0.275 68 S C -1.162 173.680 174.600 0.402 0.000 1.123 68 S CA -0.885 57.398 58.200 0.138 0.000 0.907 68 S CB 1.348 64.558 63.200 0.016 0.000 1.081 68 S HN 0.854 nan 8.310 nan 0.000 0.476 69 F N -1.241 118.815 119.950 0.177 0.000 2.668 69 F HA 0.884 5.413 4.527 0.004 0.000 0.309 69 F C -0.753 175.061 175.800 0.022 0.000 1.117 69 F CA -0.954 57.159 58.000 0.189 0.000 0.951 69 F CB 1.220 40.294 39.000 0.124 0.000 1.323 69 F HN 0.741 nan 8.300 nan 0.000 0.451 70 S N 1.367 117.194 115.700 0.212 0.000 2.526 70 S HA 0.899 5.371 4.470 0.004 0.000 0.293 70 S C -1.200 173.465 174.600 0.108 0.000 1.092 70 S CA -0.583 57.615 58.200 -0.004 0.000 0.980 70 S CB 1.857 65.050 63.200 -0.011 0.000 1.048 70 S HN 1.163 nan 8.310 nan 0.000 0.483 71 F N -0.735 119.199 119.950 -0.026 0.000 2.675 71 F HA 0.893 5.422 4.527 0.004 0.000 0.324 71 F C -0.727 175.063 175.800 -0.017 0.000 1.106 71 F CA -1.108 56.863 58.000 -0.048 0.000 0.970 71 F CB 1.311 40.225 39.000 -0.143 0.000 1.385 71 F HN 0.772 nan 8.300 nan 0.000 0.489 72 E N 1.726 122.141 120.200 0.359 0.000 2.304 72 E HA 0.527 4.880 4.350 0.004 0.000 0.277 72 E C -1.976 174.760 176.600 0.225 0.000 0.898 72 E CA -0.846 55.692 56.400 0.230 0.000 0.764 72 E CB 2.098 31.861 29.700 0.106 0.000 1.216 72 E HN 0.833 nan 8.360 nan 0.000 0.419 73 M N 3.361 123.074 119.600 0.189 0.000 2.393 73 M HA 0.459 4.942 4.480 0.004 0.000 0.316 73 M C -0.841 175.468 176.300 0.014 0.000 1.087 73 M CA -0.692 54.644 55.300 0.060 0.000 0.937 73 M CB 2.313 34.970 32.600 0.095 0.000 1.668 73 M HN 0.305 nan 8.290 nan 0.000 0.438 74 K N 1.394 121.768 120.400 -0.044 0.000 2.498 74 K HA 0.363 4.686 4.320 0.004 0.000 0.254 74 K C -1.701 174.878 176.600 -0.035 0.000 0.933 74 K CA -0.752 55.521 56.287 -0.023 0.000 0.806 74 K CB 1.878 34.373 32.500 -0.008 0.000 1.301 74 K HN 0.521 nan 8.250 nan 0.000 0.432 75 D N 3.247 123.641 120.400 -0.010 0.000 2.341 75 D HA 0.248 4.890 4.640 0.004 0.000 0.245 75 D C 0.125 176.439 176.300 0.024 0.000 1.106 75 D CA 0.026 54.031 54.000 0.009 0.000 0.905 75 D CB 0.687 41.498 40.800 0.018 0.000 1.202 75 D HN 0.461 nan 8.370 nan 0.000 0.426 76 I N -2.486 118.117 120.570 0.055 0.000 2.797 76 I HA 0.504 4.676 4.170 0.004 0.000 0.307 76 I C 0.015 176.201 176.117 0.115 0.000 1.033 76 I CA -1.292 60.060 61.300 0.086 0.000 1.071 76 I CB 1.715 39.780 38.000 0.109 0.000 1.255 76 I HN -0.101 nan 8.210 nan 0.000 0.445 77 K N 2.590 123.046 120.400 0.094 0.000 2.448 77 K HA 0.046 4.369 4.320 0.004 0.000 0.278 77 K C -0.019 176.574 176.600 -0.012 0.000 1.009 77 K CA 0.763 57.075 56.287 0.042 0.000 0.995 77 K CB 0.181 32.693 32.500 0.020 0.000 0.917 77 K HN 0.854 nan 8.250 nan 0.000 0.481 78 D N 0.233 120.581 120.400 -0.086 0.000 2.554 78 D HA -0.250 4.393 4.640 0.004 0.000 0.178 78 D C -0.531 175.585 176.300 -0.306 0.000 1.054 78 D CA 1.597 55.456 54.000 -0.233 0.000 1.052 78 D CB -0.871 39.702 40.800 -0.378 0.000 1.112 78 D HN 0.390 nan 8.370 nan 0.000 0.448 79 Y N 1.141 121.446 120.300 0.008 0.000 2.387 79 Y HA 0.416 4.969 4.550 0.005 0.000 0.330 79 Y C 0.702 176.613 175.900 0.019 0.000 1.133 79 Y CA -0.859 57.247 58.100 0.010 0.000 1.152 79 Y CB 0.861 39.324 38.460 0.005 0.000 1.215 79 Y HN -0.310 nan 8.280 nan 0.000 0.466 80 D N 3.870 124.389 120.400 0.199 0.000 2.390 80 D HA 0.174 4.817 4.640 0.004 0.000 0.249 80 D C -2.562 173.823 176.300 0.142 0.000 1.144 80 D CA -1.556 52.535 54.000 0.152 0.000 0.880 80 D CB 0.695 41.589 40.800 0.157 0.000 1.182 80 D HN 0.153 nan 8.370 nan 0.000 0.451 81 P HA 0.309 nan 4.420 nan 0.000 0.273 81 P C -1.181 176.200 177.300 0.135 0.000 1.319 81 P CA 0.082 63.236 63.100 0.090 0.000 0.885 81 P CB 0.662 32.403 31.700 0.067 0.000 1.015 82 A N 3.144 126.035 122.820 0.118 0.000 2.610 82 A HA 0.476 4.799 4.320 0.004 0.000 0.291 82 A C -0.312 177.384 177.584 0.186 0.000 1.086 82 A CA -0.450 51.678 52.037 0.152 0.000 0.677 82 A CB 0.944 19.972 19.000 0.046 0.000 1.278 82 A HN 0.292 nan 8.150 nan 0.000 0.414 83 D N -0.615 119.902 120.400 0.196 0.000 2.423 83 D HA 0.446 5.089 4.640 0.004 0.000 0.208 83 D C 0.704 177.118 176.300 0.191 0.000 1.068 83 D CA 1.540 55.632 54.000 0.154 0.000 0.860 83 D CB 0.924 41.758 40.800 0.057 0.000 0.992 83 D HN 1.303 nan 8.370 nan 0.000 0.504 84 G N -0.155 108.794 108.800 0.248 0.000 2.347 84 G HA2 0.080 4.042 3.960 0.004 0.000 0.341 84 G HA3 0.080 4.042 3.960 0.004 0.000 0.341 84 G C -1.575 173.310 174.900 -0.024 0.000 1.287 84 G CA -1.002 44.211 45.100 0.188 0.000 0.984 84 G HN 0.022 nan 8.290 nan 0.000 0.526 85 I N 0.239 120.802 120.570 -0.011 0.000 2.740 85 I HA 0.757 4.930 4.170 0.004 0.000 0.303 85 I C -0.301 175.847 176.117 0.052 0.000 1.044 85 I CA -1.067 60.168 61.300 -0.108 0.000 1.064 85 I CB 2.222 40.023 38.000 -0.331 0.000 1.249 85 I HN 0.651 nan 8.210 nan 0.000 0.433 86 I N 4.595 125.204 120.570 0.065 0.000 2.571 86 I HA 0.356 4.529 4.170 0.004 0.000 0.289 86 I C -1.612 174.723 176.117 0.364 0.000 1.115 86 I CA -0.599 60.810 61.300 0.182 0.000 1.045 86 I CB 1.849 39.861 38.000 0.020 0.000 1.238 86 I HN 0.466 nan 8.210 nan 0.000 0.424 87 F N 9.961 130.096 119.950 0.307 0.000 2.424 87 F HA 0.608 5.137 4.527 0.003 0.000 0.356 87 F C -1.148 174.846 175.800 0.323 0.000 1.110 87 F CA -0.484 57.703 58.000 0.311 0.000 1.161 87 F CB 0.614 39.795 39.000 0.302 0.000 1.115 87 F HN 0.339 nan 8.300 nan 0.000 0.507 88 F N 5.354 124.982 119.950 -0.537 0.000 2.629 88 F HA 0.831 5.361 4.527 0.006 0.000 0.316 88 F C -1.864 173.590 175.800 -0.576 0.000 1.081 88 F CA -2.093 55.657 58.000 -0.418 0.000 0.954 88 F CB 1.069 39.934 39.000 -0.226 0.000 1.337 88 F HN 0.218 nan 8.300 nan 0.000 0.474 89 I N 1.984 122.343 120.570 -0.352 0.000 2.466 89 I HA 0.803 4.976 4.170 0.004 0.000 0.289 89 I C -0.524 175.440 176.117 -0.254 0.000 1.026 89 I CA -0.864 60.074 61.300 -0.602 0.000 1.078 89 I CB 1.541 39.184 38.000 -0.594 0.000 1.249 89 I HN 1.030 nan 8.210 nan 0.000 0.429 90 A N 6.634 129.273 122.820 -0.303 0.000 2.593 90 A HA 0.919 5.241 4.320 0.004 0.000 0.290 90 A C -2.961 174.491 177.584 -0.220 0.000 1.126 90 A CA -1.769 50.169 52.037 -0.164 0.000 0.695 90 A CB 1.512 20.559 19.000 0.078 0.000 1.290 90 A HN 0.381 nan 8.150 nan 0.000 0.414 91 P HA 0.059 nan 4.420 nan 0.000 0.268 91 P C 0.515 177.757 177.300 -0.097 0.000 1.208 91 P CA 0.320 63.348 63.100 -0.120 0.000 0.777 91 P CB 0.371 32.047 31.700 -0.039 0.000 0.875 92 E N 1.289 121.437 120.200 -0.087 0.000 2.331 92 E HA -0.243 4.110 4.350 0.004 0.000 0.199 92 E C 0.239 176.802 176.600 -0.063 0.000 1.008 92 E CA 1.517 57.866 56.400 -0.085 0.000 0.843 92 E CB -0.698 28.955 29.700 -0.079 0.000 0.761 92 E HN 0.515 nan 8.360 nan 0.000 0.507 93 D N 0.518 120.894 120.400 -0.040 0.000 2.325 93 D HA -0.023 4.619 4.640 0.004 0.000 0.225 93 D C 0.173 176.463 176.300 -0.018 0.000 1.096 93 D CA -0.131 53.853 54.000 -0.026 0.000 0.844 93 D CB 0.293 41.086 40.800 -0.011 0.000 0.925 93 D HN -0.069 nan 8.370 nan 0.000 0.513 94 T N 0.674 115.216 114.554 -0.020 0.000 2.902 94 T HA 0.055 4.408 4.350 0.004 0.000 0.301 94 T C -0.462 174.230 174.700 -0.012 0.000 1.012 94 T CA 0.092 62.190 62.100 -0.003 0.000 1.151 94 T CB 0.319 69.206 68.868 0.032 0.000 0.946 94 T HN 0.081 nan 8.240 nan 0.000 0.542 95 Q N 3.392 123.177 119.800 -0.025 0.000 2.456 95 Q HA 0.425 4.768 4.340 0.004 0.000 0.283 95 Q C -0.122 175.837 176.000 -0.068 0.000 1.084 95 Q CA -0.823 54.957 55.803 -0.038 0.000 0.801 95 Q CB 2.008 30.727 28.738 -0.031 0.000 1.434 95 Q HN 0.716 nan 8.270 nan 0.000 0.419 96 I N 2.935 123.458 120.570 -0.079 0.000 2.741 96 I HA -0.014 4.158 4.170 0.004 0.000 0.288 96 I C -1.800 174.262 176.117 -0.092 0.000 1.192 96 I CA -1.117 60.116 61.300 -0.111 0.000 1.426 96 I CB -0.100 37.843 38.000 -0.095 0.000 1.367 96 I HN 0.183 nan 8.210 nan 0.000 0.563 97 P HA -0.044 nan 4.420 nan 0.000 0.263 97 P C -0.519 176.747 177.300 -0.056 0.000 1.175 97 P CA -0.047 63.007 63.100 -0.076 0.000 0.761 97 P CB 0.463 32.109 31.700 -0.090 0.000 0.794 98 A N 3.506 126.304 122.820 -0.038 0.000 2.492 98 A HA 0.441 4.764 4.320 0.004 0.000 0.254 98 A C 1.437 179.005 177.584 -0.027 0.000 1.091 98 A CA 0.483 52.502 52.037 -0.029 0.000 0.768 98 A CB -1.101 17.887 19.000 -0.020 0.000 1.028 98 A HN 0.909 nan 8.150 nan 0.000 0.498 99 G N 1.899 110.682 108.800 -0.027 0.000 2.176 99 G HA2 -0.173 3.790 3.960 0.004 0.000 0.252 99 G HA3 -0.173 3.790 3.960 0.004 0.000 0.252 99 G C 0.490 175.374 174.900 -0.027 0.000 1.024 99 G CA 0.588 45.675 45.100 -0.022 0.000 0.755 99 G HN 1.805 nan 8.290 nan 0.000 0.507 100 S N -0.350 115.326 115.700 -0.040 0.000 2.544 100 S HA 0.273 4.746 4.470 0.004 0.000 0.290 100 S C 1.876 176.451 174.600 -0.042 0.000 1.276 100 S CA 0.212 58.381 58.200 -0.052 0.000 1.075 100 S CB -0.096 63.058 63.200 -0.077 0.000 0.849 100 S HN 1.158 nan 8.310 nan 0.000 0.494 101 I N 3.294 123.846 120.570 -0.030 0.000 3.735 101 I HA 0.371 4.544 4.170 0.004 0.000 0.310 101 I C 1.271 177.369 176.117 -0.032 0.000 1.270 101 I CA 0.001 61.289 61.300 -0.020 0.000 1.207 101 I CB -1.231 36.772 38.000 0.005 0.000 1.013 101 I HN 0.839 nan 8.210 nan 0.000 0.452 102 G N 1.897 110.664 108.800 -0.055 0.000 2.611 102 G HA2 -0.170 3.792 3.960 0.004 0.000 0.301 102 G HA3 -0.170 3.792 3.960 0.004 0.000 0.301 102 G C 0.773 175.641 174.900 -0.054 0.000 1.233 102 G CA 0.518 45.575 45.100 -0.073 0.000 0.993 102 G HN 1.421 nan 8.290 nan 0.000 0.553 103 G N -1.060 107.707 108.800 -0.054 0.000 2.634 103 G HA2 0.125 4.088 3.960 0.004 0.000 0.309 103 G HA3 0.125 4.088 3.960 0.004 0.000 0.309 103 G C 1.923 176.825 174.900 0.002 0.000 1.265 103 G CA 2.288 47.366 45.100 -0.037 0.000 0.998 103 G HN 2.478 nan 8.290 nan 0.000 0.551 104 G N -0.395 108.465 108.800 0.100 0.000 2.708 104 G HA2 0.204 4.166 3.960 0.004 0.000 0.210 104 G HA3 0.204 4.166 3.960 0.004 0.000 0.210 104 G C 1.668 176.597 174.900 0.048 0.000 1.141 104 G CA 2.179 47.410 45.100 0.218 0.000 0.788 104 G HN 1.834 nan 8.290 nan 0.000 0.531 105 T N -1.677 112.844 114.554 -0.055 0.000 3.100 105 T HA 0.215 4.568 4.350 0.004 0.000 0.253 105 T C 1.557 176.105 174.700 -0.253 0.000 1.118 105 T CA 0.198 62.160 62.100 -0.230 0.000 1.058 105 T CB -0.191 68.579 68.868 -0.163 0.000 0.953 105 T HN 0.380 nan 8.240 nan 0.000 0.515 106 L N 0.324 121.433 121.223 -0.190 0.000 4.312 106 L HA -0.245 4.097 4.340 0.004 0.000 0.427 106 L C 1.471 178.153 176.870 -0.314 0.000 1.149 106 L CA 0.560 55.262 54.840 -0.230 0.000 0.978 106 L CB -2.384 39.544 42.059 -0.220 0.000 1.963 106 L HN 0.673 nan 8.230 nan 0.000 0.970 107 G N -1.087 107.537 108.800 -0.294 0.000 2.143 107 G HA2 -0.248 3.715 3.960 0.004 0.000 0.248 107 G HA3 -0.248 3.715 3.960 0.004 0.000 0.248 107 G C 0.489 175.118 174.900 -0.452 0.000 0.991 107 G CA 0.643 45.555 45.100 -0.313 0.000 0.689 107 G HN 1.042 nan 8.290 nan 0.000 0.522 108 V N -3.050 116.524 119.914 -0.567 0.000 3.497 108 V HA 0.638 4.761 4.120 0.004 0.000 0.272 108 V C 0.923 176.672 176.094 -0.576 0.000 1.474 108 V CA 1.243 63.059 62.300 -0.808 0.000 1.025 108 V CB 0.328 31.281 31.823 -1.449 0.000 0.820 108 V HN 1.412 nan 8.190 nan 0.000 0.437 109 S N 1.154 116.635 115.700 -0.364 0.000 2.709 109 S HA 0.682 5.154 4.470 0.004 0.000 0.302 109 S C -0.562 173.977 174.600 -0.102 0.000 1.127 109 S CA -0.047 58.067 58.200 -0.144 0.000 0.905 109 S CB 2.175 65.324 63.200 -0.086 0.000 1.151 109 S HN 0.523 nan 8.310 nan 0.000 0.510 110 D N 0.310 120.691 120.400 -0.032 0.000 2.425 110 D HA 0.276 4.919 4.640 0.004 0.000 0.274 110 D C 1.147 177.460 176.300 0.022 0.000 1.242 110 D CA -0.266 53.729 54.000 -0.008 0.000 1.060 110 D CB -0.921 39.888 40.800 0.015 0.000 1.112 110 D HN 0.435 nan 8.370 nan 0.000 0.561 111 T N -0.987 113.601 114.554 0.058 0.000 2.833 111 T HA -0.085 4.268 4.350 0.004 0.000 0.269 111 T C 1.429 176.257 174.700 0.214 0.000 1.054 111 T CA 0.904 63.076 62.100 0.121 0.000 1.135 111 T CB -0.109 68.806 68.868 0.078 0.000 0.869 111 T HN 0.283 nan 8.240 nan 0.000 0.466 112 K N 0.569 121.061 120.400 0.154 0.000 2.439 112 K HA 0.143 4.466 4.320 0.004 0.000 0.197 112 K C 1.726 178.475 176.600 0.249 0.000 1.041 112 K CA 0.693 57.094 56.287 0.190 0.000 0.970 112 K CB -0.428 32.135 32.500 0.105 0.000 0.773 112 K HN 0.515 nan 8.250 nan 0.000 0.479 113 G N 0.489 109.349 108.800 0.100 0.000 2.141 113 G HA2 -0.234 3.728 3.960 0.004 0.000 0.231 113 G HA3 -0.234 3.728 3.960 0.004 0.000 0.231 113 G C 0.191 175.079 174.900 -0.020 0.000 0.984 113 G CA 0.207 45.213 45.100 -0.156 0.000 0.660 113 G HN 0.568 nan 8.290 nan 0.000 0.525 114 A N -0.638 122.208 122.820 0.043 0.000 2.282 114 A HA 1.080 5.403 4.320 0.004 0.000 0.319 114 A C 0.761 178.421 177.584 0.128 0.000 1.121 114 A CA 0.423 52.500 52.037 0.068 0.000 0.836 114 A CB 1.700 20.725 19.000 0.043 0.000 1.146 114 A HN 2.101 nan 8.150 nan 0.000 0.494 115 G N -0.848 108.056 108.800 0.174 0.000 2.342 115 G HA2 0.439 4.402 3.960 0.004 0.000 0.297 115 G HA3 0.439 4.402 3.960 0.004 0.000 0.297 115 G C -1.575 173.491 174.900 0.277 0.000 1.313 115 G CA -0.618 44.649 45.100 0.278 0.000 0.830 115 G HN 1.005 nan 8.290 nan 0.000 0.506 116 H N -0.043 119.163 119.070 0.228 0.000 2.697 116 H HA 0.617 5.176 4.556 0.004 0.000 0.270 116 H C -0.894 174.575 175.328 0.235 0.000 1.188 116 H CA -0.779 55.333 56.048 0.106 0.000 1.322 116 H CB 0.269 30.069 29.762 0.062 0.000 1.405 116 H HN 0.593 nan 8.280 nan 0.000 0.502 117 F N 1.753 121.680 119.950 -0.039 0.000 2.900 117 F HA 0.536 5.065 4.527 0.004 0.000 0.321 117 F C -2.472 173.309 175.800 -0.032 0.000 1.160 117 F CA -1.026 56.918 58.000 -0.094 0.000 0.890 117 F CB 0.675 39.639 39.000 -0.061 0.000 1.334 117 F HN -0.023 nan 8.300 nan 0.000 0.459 118 V N 0.870 120.835 119.914 0.084 0.000 2.686 118 V HA 0.958 5.081 4.120 0.004 0.000 0.306 118 V C -0.160 176.079 176.094 0.242 0.000 1.065 118 V CA 0.044 62.365 62.300 0.035 0.000 0.894 118 V CB 1.242 33.071 31.823 0.009 0.000 1.004 118 V HN 1.455 nan 8.190 nan 0.000 0.424 119 G N 2.358 111.327 108.800 0.281 0.000 2.559 119 G HA2 0.614 4.576 3.960 0.004 0.000 0.291 119 G HA3 0.614 4.576 3.960 0.004 0.000 0.291 119 G C -2.039 173.037 174.900 0.292 0.000 1.424 119 G CA -0.499 44.797 45.100 0.327 0.000 0.786 119 G HN 0.567 nan 8.290 nan 0.000 0.485 120 V N 1.035 121.152 119.914 0.337 0.000 2.409 120 V HA 0.525 4.647 4.120 0.004 0.000 0.291 120 V C -0.137 175.940 176.094 -0.029 0.000 1.020 120 V CA -0.696 61.697 62.300 0.154 0.000 0.848 120 V CB 1.038 33.005 31.823 0.239 0.000 0.990 120 V HN 0.933 nan 8.190 nan 0.000 0.430 121 E N 3.825 123.902 120.200 -0.205 0.000 2.202 121 E HA 0.654 5.007 4.350 0.004 0.000 0.272 121 E C -1.562 174.691 176.600 -0.579 0.000 0.951 121 E CA -0.733 55.526 56.400 -0.234 0.000 0.813 121 E CB 1.753 31.422 29.700 -0.051 0.000 1.151 121 E HN 0.442 nan 8.360 nan 0.000 0.398 122 F N 1.597 121.487 119.950 -0.101 0.000 2.371 122 F HA 0.216 4.746 4.527 0.004 0.000 0.343 122 F C -0.084 175.716 175.800 0.000 0.000 1.150 122 F CA -0.931 56.973 58.000 -0.161 0.000 1.220 122 F CB 0.825 39.651 39.000 -0.289 0.000 1.475 122 F HN 0.444 nan 8.300 nan 0.000 0.521 123 D N 1.716 122.102 120.400 -0.023 0.000 2.325 123 D HA 0.058 4.701 4.640 0.004 0.000 0.251 123 D C 0.995 177.311 176.300 0.025 0.000 1.196 123 D CA 0.299 54.246 54.000 -0.088 0.000 0.866 123 D CB 1.365 41.901 40.800 -0.440 0.000 1.101 123 D HN 0.509 nan 8.370 nan 0.000 0.476 124 T N 1.312 115.971 114.554 0.173 0.000 3.214 124 T HA 0.166 4.519 4.350 0.004 0.000 0.264 124 T C -0.110 174.738 174.700 0.247 0.000 1.012 124 T CA -0.478 61.743 62.100 0.201 0.000 0.901 124 T CB -0.336 68.657 68.868 0.209 0.000 1.070 124 T HN 0.338 nan 8.240 nan 0.000 0.561 125 Y N 0.696 121.067 120.300 0.119 0.000 2.436 125 Y HA 0.503 5.056 4.550 0.004 0.000 0.327 125 Y C -0.730 175.282 175.900 0.188 0.000 1.138 125 Y CA -1.253 56.928 58.100 0.136 0.000 1.042 125 Y CB 2.002 40.532 38.460 0.116 0.000 1.302 125 Y HN 0.042 nan 8.280 nan 0.000 0.439 126 S N 4.811 120.299 115.700 -0.354 0.000 2.494 126 S HA 0.263 4.736 4.470 0.004 0.000 0.312 126 S C -0.924 173.682 174.600 0.010 0.000 1.121 126 S CA -0.368 57.773 58.200 -0.099 0.000 1.068 126 S CB -1.016 62.089 63.200 -0.159 0.000 1.141 126 S HN 0.644 nan 8.310 nan 0.000 0.527 127 N N 3.024 121.888 118.700 0.274 0.000 2.469 127 N HA 0.141 4.884 4.740 0.004 0.000 0.239 127 N C 1.157 176.715 175.510 0.081 0.000 1.053 127 N CA -0.294 52.909 53.050 0.256 0.000 0.937 127 N CB 1.303 39.986 38.487 0.327 0.000 1.163 127 N HN 0.580 nan 8.380 nan 0.000 0.509 128 S N 1.453 117.169 115.700 0.026 0.000 2.419 128 S HA -0.259 4.214 4.470 0.004 0.000 0.235 128 S C 1.580 176.136 174.600 -0.073 0.000 1.019 128 S CA 0.907 59.098 58.200 -0.015 0.000 0.982 128 S CB -0.214 62.978 63.200 -0.013 0.000 0.789 128 S HN 0.734 nan 8.310 nan 0.000 0.490 129 E N 0.653 120.729 120.200 -0.206 0.000 2.338 129 E HA -0.165 4.188 4.350 0.004 0.000 0.197 129 E C 0.441 176.853 176.600 -0.312 0.000 1.007 129 E CA 0.916 57.119 56.400 -0.329 0.000 0.849 129 E CB -0.437 28.954 29.700 -0.515 0.000 0.774 129 E HN 0.730 nan 8.360 nan 0.000 0.506 130 Y N 0.930 121.268 120.300 0.065 0.000 2.584 130 Y HA 0.293 4.846 4.550 0.005 0.000 0.254 130 Y C 0.029 175.960 175.900 0.052 0.000 1.177 130 Y CA -1.084 57.054 58.100 0.064 0.000 1.216 130 Y CB -0.084 38.428 38.460 0.086 0.000 1.172 130 Y HN -0.092 nan 8.280 nan 0.000 0.529 131 N N 1.110 119.880 118.700 0.117 0.000 2.740 131 N HA -0.194 4.549 4.740 0.004 0.000 0.248 131 N C -1.085 174.457 175.510 0.052 0.000 1.062 131 N CA 0.910 53.999 53.050 0.066 0.000 0.704 131 N CB -0.951 37.570 38.487 0.056 0.000 0.968 131 N HN 0.346 nan 8.380 nan 0.000 0.547 132 D N 0.643 121.088 120.400 0.076 0.000 2.372 132 D HA 0.274 4.916 4.640 0.004 0.000 0.243 132 D C -1.793 174.454 176.300 -0.089 0.000 1.121 132 D CA -0.870 53.145 54.000 0.024 0.000 0.898 132 D CB 0.546 41.449 40.800 0.172 0.000 1.202 132 D HN 0.112 nan 8.370 nan 0.000 0.428 133 P HA 0.122 nan 4.420 nan 0.000 0.272 133 P C -1.894 175.355 177.300 -0.085 0.000 1.230 133 P CA -0.933 62.043 63.100 -0.207 0.000 0.788 133 P CB 0.293 31.781 31.700 -0.354 0.000 0.949 134 P HA -0.046 nan 4.420 nan 0.000 0.239 134 P C -0.015 177.293 177.300 0.013 0.000 1.184 134 P CA 0.978 64.067 63.100 -0.018 0.000 0.760 134 P CB -0.027 31.662 31.700 -0.018 0.000 0.884 135 T N -4.201 110.397 114.554 0.073 0.000 2.831 135 T HA 0.387 4.740 4.350 0.004 0.000 0.287 135 T C -0.528 174.343 174.700 0.285 0.000 1.070 135 T CA -0.853 61.319 62.100 0.120 0.000 1.010 135 T CB 0.923 69.852 68.868 0.102 0.000 1.264 135 T HN -0.315 nan 8.240 nan 0.000 0.532 136 D N 1.732 122.266 120.400 0.223 0.000 2.400 136 D HA 0.375 5.017 4.640 0.004 0.000 0.238 136 D C 0.326 176.895 176.300 0.449 0.000 1.157 136 D CA 0.675 54.835 54.000 0.267 0.000 0.889 136 D CB 0.168 41.046 40.800 0.130 0.000 1.199 136 D HN 0.820 nan 8.370 nan 0.000 0.436 137 H N -2.814 116.499 119.070 0.405 0.000 2.967 137 H HA 0.505 5.064 4.556 0.004 0.000 0.318 137 H C -1.608 173.845 175.328 0.208 0.000 1.375 137 H CA -0.950 55.295 56.048 0.328 0.000 1.132 137 H CB -0.049 29.819 29.762 0.176 0.000 1.848 137 H HN 0.107 nan 8.280 nan 0.000 0.524 138 V N 0.278 120.276 119.914 0.140 0.000 2.581 138 V HA 0.745 4.868 4.120 0.004 0.000 0.303 138 V C 0.499 176.582 176.094 -0.019 0.000 1.041 138 V CA 0.074 62.261 62.300 -0.189 0.000 0.907 138 V CB 1.538 33.155 31.823 -0.344 0.000 0.994 138 V HN 1.085 nan 8.190 nan 0.000 0.442 139 G N 3.201 111.951 108.800 -0.083 0.000 2.690 139 G HA2 0.664 4.627 3.960 0.004 0.000 0.293 139 G HA3 0.664 4.627 3.960 0.004 0.000 0.293 139 G C -1.594 173.310 174.900 0.007 0.000 1.399 139 G CA -0.619 44.498 45.100 0.027 0.000 0.890 139 G HN 0.385 nan 8.290 nan 0.000 0.485 140 I N 1.771 122.367 120.570 0.045 0.000 2.321 140 I HA 0.336 4.509 4.170 0.004 0.000 0.291 140 I C -0.941 175.217 176.117 0.068 0.000 0.998 140 I CA -0.920 60.422 61.300 0.069 0.000 1.227 140 I CB 1.286 39.330 38.000 0.073 0.000 1.368 140 I HN 0.268 nan 8.210 nan 0.000 0.466 141 D N 6.148 126.601 120.400 0.088 0.000 2.308 141 D HA 0.394 5.036 4.640 0.004 0.000 0.242 141 D C -0.410 175.843 176.300 -0.079 0.000 1.059 141 D CA -0.205 53.825 54.000 0.050 0.000 0.830 141 D CB 2.835 43.755 40.800 0.200 0.000 1.161 141 D HN 0.077 nan 8.370 nan 0.000 0.494 142 V N 4.025 123.841 119.914 -0.164 0.000 2.305 142 V HA 0.192 4.315 4.120 0.004 0.000 0.275 142 V C 0.174 176.046 176.094 -0.369 0.000 1.020 142 V CA -0.808 61.353 62.300 -0.231 0.000 0.811 142 V CB 0.579 32.346 31.823 -0.094 0.000 1.031 142 V HN 0.543 nan 8.190 nan 0.000 0.439 143 N N 1.914 120.173 118.700 -0.734 0.000 2.741 143 N HA -0.180 4.563 4.740 0.004 0.000 0.250 143 N C -0.031 175.187 175.510 -0.485 0.000 1.115 143 N CA 1.579 54.220 53.050 -0.680 0.000 0.724 143 N CB -0.726 37.621 38.487 -0.234 0.000 1.090 143 N HN 0.858 nan 8.380 nan 0.000 0.558 144 S N -1.797 113.596 115.700 -0.512 0.000 2.586 144 S HA 0.388 4.861 4.470 0.004 0.000 0.277 144 S C 0.372 175.033 174.600 0.101 0.000 1.131 144 S CA -0.180 57.986 58.200 -0.057 0.000 0.848 144 S CB 0.949 64.121 63.200 -0.047 0.000 1.091 144 S HN 0.355 nan 8.310 nan 0.000 0.453 145 V N -0.034 119.928 119.914 0.080 0.000 3.633 145 V HA 0.431 4.554 4.120 0.004 0.000 0.283 145 V C 0.445 176.565 176.094 0.043 0.000 1.305 145 V CA 0.615 62.929 62.300 0.023 0.000 1.153 145 V CB -0.228 31.468 31.823 -0.212 0.000 0.950 145 V HN 0.728 nan 8.190 nan 0.000 0.432 146 D N 2.111 122.548 120.400 0.062 0.000 2.468 146 D HA 0.219 4.862 4.640 0.004 0.000 0.218 146 D C 0.165 176.506 176.300 0.067 0.000 1.155 146 D CA 0.270 54.333 54.000 0.105 0.000 0.924 146 D CB 0.768 41.632 40.800 0.108 0.000 1.029 146 D HN 0.404 nan 8.370 nan 0.000 0.515 147 S N 1.798 117.546 115.700 0.080 0.000 2.558 147 S HA -0.027 4.445 4.470 0.004 0.000 0.293 147 S C 1.861 176.484 174.600 0.039 0.000 1.292 147 S CA -0.662 57.576 58.200 0.064 0.000 1.063 147 S CB 1.609 64.861 63.200 0.086 0.000 0.831 147 S HN 0.348 nan 8.310 nan 0.000 0.499 148 V N 2.846 122.778 119.914 0.029 0.000 2.427 148 V HA -0.009 4.114 4.120 0.004 0.000 0.248 148 V C 0.997 177.105 176.094 0.024 0.000 1.051 148 V CA 1.572 63.884 62.300 0.020 0.000 1.048 148 V CB -0.387 31.446 31.823 0.016 0.000 0.666 148 V HN 0.784 nan 8.190 nan 0.000 0.456 149 K N -0.325 120.094 120.400 0.031 0.000 2.557 149 K HA 0.464 4.787 4.320 0.004 0.000 0.261 149 K C -1.005 175.618 176.600 0.039 0.000 0.932 149 K CA -0.240 56.064 56.287 0.030 0.000 0.829 149 K CB 2.258 34.776 32.500 0.031 0.000 1.358 149 K HN 0.236 nan 8.250 nan 0.000 0.430 150 T N -1.268 113.306 114.554 0.034 0.000 2.883 150 T HA 0.671 5.024 4.350 0.004 0.000 0.296 150 T C -1.405 173.332 174.700 0.061 0.000 1.117 150 T CA -0.813 61.320 62.100 0.056 0.000 1.006 150 T CB 1.772 70.655 68.868 0.025 0.000 1.191 150 T HN 0.319 nan 8.240 nan 0.000 0.508 151 V N 1.668 121.644 119.914 0.104 0.000 2.777 151 V HA 0.597 4.720 4.120 0.004 0.000 0.306 151 V C -2.896 173.316 176.094 0.197 0.000 1.112 151 V CA -2.290 60.079 62.300 0.115 0.000 0.917 151 V CB 2.256 34.133 31.823 0.091 0.000 1.018 151 V HN 0.872 nan 8.190 nan 0.000 0.426 152 P HA 0.168 nan 4.420 nan 0.000 0.265 152 P C -1.457 176.050 177.300 0.346 0.000 1.187 152 P CA 0.581 63.822 63.100 0.234 0.000 0.766 152 P CB 0.275 32.063 31.700 0.148 0.000 0.820 153 W N 3.127 124.505 121.300 0.130 0.000 3.003 153 W HA 0.553 5.216 4.660 0.005 0.000 0.362 153 W C -1.804 174.783 176.519 0.113 0.000 1.213 153 W CA -0.418 57.003 57.345 0.126 0.000 1.157 153 W CB 1.262 30.819 29.460 0.161 0.000 1.493 153 W HN 0.181 nan 8.180 nan 0.000 0.589 154 N N 1.447 119.664 118.700 -0.804 0.000 2.519 154 N HA 0.330 5.073 4.740 0.004 0.000 0.291 154 N C -2.024 172.762 175.510 -1.206 0.000 1.107 154 N CA -0.274 52.351 53.050 -0.707 0.000 0.904 154 N CB 2.145 40.423 38.487 -0.349 0.000 1.500 154 N HN 0.311 nan 8.380 nan 0.000 0.510 155 S N 2.564 117.728 115.700 -0.894 0.000 2.452 155 S HA 0.471 4.943 4.470 0.004 0.000 0.284 155 S C -0.709 173.708 174.600 -0.304 0.000 1.171 155 S CA -0.458 57.325 58.200 -0.696 0.000 1.064 155 S CB 0.134 63.135 63.200 -0.330 0.000 0.967 155 S HN 0.336 nan 8.310 nan 0.000 0.484 156 V N 5.256 125.039 119.914 -0.217 0.000 2.370 156 V HA 0.340 4.463 4.120 0.004 0.000 0.279 156 V C 0.615 176.680 176.094 -0.048 0.000 1.029 156 V CA -0.700 61.532 62.300 -0.113 0.000 0.870 156 V CB 1.393 33.157 31.823 -0.099 0.000 0.984 156 V HN 0.913 nan 8.190 nan 0.000 0.451 157 S N 4.314 119.994 115.700 -0.034 0.000 2.544 157 S HA 0.355 4.828 4.470 0.004 0.000 0.290 157 S C 1.348 175.945 174.600 -0.005 0.000 1.276 157 S CA 0.833 59.026 58.200 -0.011 0.000 1.075 157 S CB -0.111 63.083 63.200 -0.010 0.000 0.849 157 S HN 1.924 nan 8.310 nan 0.000 0.494 158 G N 2.866 111.670 108.800 0.007 0.000 2.148 158 G HA2 -0.109 3.854 3.960 0.004 0.000 0.254 158 G HA3 -0.109 3.854 3.960 0.004 0.000 0.254 158 G C 0.126 175.029 174.900 0.005 0.000 0.981 158 G CA 0.119 45.224 45.100 0.009 0.000 0.670 158 G HN 1.429 nan 8.290 nan 0.000 0.528 159 A N -0.116 122.706 122.820 0.002 0.000 2.292 159 A HA 0.759 5.082 4.320 0.004 0.000 0.319 159 A C 0.317 177.883 177.584 -0.030 0.000 1.206 159 A CA -0.239 51.789 52.037 -0.015 0.000 0.835 159 A CB 1.568 20.553 19.000 -0.026 0.000 1.164 159 A HN 1.072 nan 8.150 nan 0.000 0.505 160 V N 3.911 123.796 119.914 -0.048 0.000 2.427 160 V HA 0.228 4.351 4.120 0.004 0.000 0.268 160 V C 0.166 176.155 176.094 -0.174 0.000 1.046 160 V CA -0.050 62.196 62.300 -0.091 0.000 0.970 160 V CB 0.819 32.610 31.823 -0.054 0.000 1.001 160 V HN 0.600 nan 8.190 nan 0.000 0.476 161 V N 6.041 125.731 119.914 -0.374 0.000 2.547 161 V HA 0.501 4.624 4.120 0.004 0.000 0.299 161 V C 0.052 175.806 176.094 -0.567 0.000 1.040 161 V CA -0.961 61.035 62.300 -0.508 0.000 0.913 161 V CB 1.856 33.162 31.823 -0.862 0.000 0.992 161 V HN 0.808 nan 8.190 nan 0.000 0.449 162 K N 2.608 122.778 120.400 -0.383 0.000 2.316 162 K HA 0.831 5.154 4.320 0.004 0.000 0.251 162 K C -1.568 174.810 176.600 -0.370 0.000 0.934 162 K CA -0.679 55.406 56.287 -0.337 0.000 0.802 162 K CB 2.480 34.865 32.500 -0.191 0.000 1.171 162 K HN 0.425 nan 8.250 nan 0.000 0.426 163 V N 1.390 120.993 119.914 -0.519 0.000 2.789 163 V HA 0.462 4.584 4.120 0.004 0.000 0.311 163 V C -0.720 175.086 176.094 -0.480 0.000 1.073 163 V CA -0.774 61.202 62.300 -0.541 0.000 0.921 163 V CB 2.316 33.625 31.823 -0.856 0.000 1.009 163 V HN 0.816 nan 8.190 nan 0.000 0.426 164 T N 2.921 117.327 114.554 -0.247 0.000 2.881 164 T HA 0.684 5.037 4.350 0.004 0.000 0.290 164 T C -0.849 173.827 174.700 -0.041 0.000 1.000 164 T CA -0.467 61.556 62.100 -0.130 0.000 0.978 164 T CB 1.778 70.598 68.868 -0.079 0.000 0.997 164 T HN 0.398 nan 8.240 nan 0.000 0.443 165 V N 4.425 124.361 119.914 0.037 0.000 2.588 165 V HA 0.608 4.730 4.120 0.004 0.000 0.304 165 V C -0.607 175.555 176.094 0.114 0.000 1.042 165 V CA -0.816 61.562 62.300 0.130 0.000 0.877 165 V CB 1.796 33.783 31.823 0.273 0.000 0.996 165 V HN 0.806 nan 8.190 nan 0.000 0.425 166 I N 4.422 125.013 120.570 0.035 0.000 2.498 166 I HA 0.464 4.637 4.170 0.004 0.000 0.290 166 I C -1.526 174.492 176.117 -0.165 0.000 1.032 166 I CA -0.781 60.472 61.300 -0.078 0.000 1.073 166 I CB 2.124 40.079 38.000 -0.075 0.000 1.251 166 I HN 0.640 nan 8.210 nan 0.000 0.426 167 Y N 4.954 124.921 120.300 -0.555 0.000 2.350 167 Y HA 0.418 4.969 4.550 0.003 0.000 0.338 167 Y C -0.960 174.735 175.900 -0.340 0.000 0.961 167 Y CA -0.795 56.966 58.100 -0.564 0.000 1.100 167 Y CB 1.534 39.307 38.460 -1.145 0.000 1.179 167 Y HN 0.534 nan 8.280 nan 0.000 0.454 168 D N 3.099 123.034 120.400 -0.775 0.000 2.392 168 D HA 0.202 4.845 4.640 0.004 0.000 0.228 168 D C 0.743 176.663 176.300 -0.633 0.000 1.074 168 D CA 0.055 53.752 54.000 -0.505 0.000 0.838 168 D CB 1.417 42.025 40.800 -0.319 0.000 1.067 168 D HN 0.583 nan 8.370 nan 0.000 0.511 169 S N 2.087 117.598 115.700 -0.315 0.000 2.365 169 S HA -0.242 4.231 4.470 0.004 0.000 0.225 169 S C 1.796 176.329 174.600 -0.112 0.000 1.039 169 S CA 1.342 59.475 58.200 -0.112 0.000 1.033 169 S CB -0.485 62.758 63.200 0.072 0.000 0.887 169 S HN 0.414 nan 8.310 nan 0.000 0.447 170 S N 2.254 117.890 115.700 -0.106 0.000 2.359 170 S HA -0.134 4.338 4.470 0.004 0.000 0.223 170 S C 2.305 176.850 174.600 -0.092 0.000 1.039 170 S CA 1.916 60.070 58.200 -0.077 0.000 1.042 170 S CB -1.280 61.880 63.200 -0.067 0.000 0.915 170 S HN 0.944 nan 8.310 nan 0.000 0.439 171 T N -1.306 113.165 114.554 -0.137 0.000 3.065 171 T HA 0.258 4.610 4.350 0.004 0.000 0.252 171 T C 0.447 175.059 174.700 -0.146 0.000 1.099 171 T CA 0.228 62.255 62.100 -0.123 0.000 1.063 171 T CB -0.433 68.362 68.868 -0.121 0.000 0.948 171 T HN 0.367 nan 8.240 nan 0.000 0.506 172 K N 1.245 121.496 120.400 -0.250 0.000 3.117 172 K HA -0.120 4.203 4.320 0.004 0.000 0.269 172 K C -0.714 175.745 176.600 -0.236 0.000 1.098 172 K CA 0.681 56.818 56.287 -0.251 0.000 0.785 172 K CB -2.414 30.089 32.500 0.005 0.000 1.242 172 K HN 0.488 nan 8.250 nan 0.000 0.491 173 T N 0.980 115.309 114.554 -0.375 0.000 2.799 173 T HA 0.496 4.849 4.350 0.004 0.000 0.286 173 T C -0.368 174.229 174.700 -0.172 0.000 0.973 173 T CA -0.722 61.266 62.100 -0.187 0.000 1.035 173 T CB 1.471 70.252 68.868 -0.144 0.000 0.932 173 T HN 0.213 nan 8.240 nan 0.000 0.469 174 L N 4.024 125.284 121.223 0.061 0.000 2.316 174 L HA 0.585 4.927 4.340 0.004 0.000 0.280 174 L C -0.292 176.637 176.870 0.098 0.000 1.006 174 L CA -0.145 54.800 54.840 0.175 0.000 0.836 174 L CB 0.988 43.244 42.059 0.329 0.000 1.221 174 L HN 0.722 nan 8.230 nan 0.000 0.418 175 S N 3.852 119.587 115.700 0.058 0.000 2.482 175 S HA 0.894 5.366 4.470 0.004 0.000 0.303 175 S C -0.686 173.950 174.600 0.061 0.000 1.091 175 S CA -0.804 57.422 58.200 0.043 0.000 1.057 175 S CB 1.880 65.082 63.200 0.003 0.000 1.031 175 S HN 0.345 nan 8.310 nan 0.000 0.485 176 V N 1.143 121.091 119.914 0.057 0.000 2.680 176 V HA 0.884 5.006 4.120 0.004 0.000 0.309 176 V C -0.150 175.959 176.094 0.025 0.000 1.052 176 V CA -0.794 61.540 62.300 0.057 0.000 0.908 176 V CB 1.644 33.510 31.823 0.072 0.000 1.001 176 V HN 1.208 nan 8.190 nan 0.000 0.431 177 A N 3.774 126.598 122.820 0.007 0.000 2.335 177 A HA 0.823 5.146 4.320 0.004 0.000 0.304 177 A C -0.997 176.574 177.584 -0.021 0.000 1.118 177 A CA -0.504 51.531 52.037 -0.004 0.000 0.757 177 A CB 1.489 20.480 19.000 -0.015 0.000 1.188 177 A HN 0.697 nan 8.150 nan 0.000 0.460 178 V N 2.603 122.520 119.914 0.004 0.000 2.357 178 V HA 0.398 4.520 4.120 0.004 0.000 0.284 178 V C 0.173 176.286 176.094 0.031 0.000 1.018 178 V CA -0.333 61.969 62.300 0.003 0.000 0.841 178 V CB 1.405 33.242 31.823 0.023 0.000 0.991 178 V HN 0.846 nan 8.190 nan 0.000 0.437 179 T N 5.126 119.668 114.554 -0.020 0.000 2.747 179 T HA 0.270 4.622 4.350 0.004 0.000 0.301 179 T C 0.382 175.092 174.700 0.018 0.000 0.952 179 T CA -0.322 61.776 62.100 -0.002 0.000 0.983 179 T CB -0.075 68.768 68.868 -0.041 0.000 0.930 179 T HN 0.564 nan 8.240 nan 0.000 0.494 180 N N 2.117 120.867 118.700 0.082 0.000 2.317 180 N HA 0.031 4.773 4.740 0.004 0.000 0.245 180 N C 1.257 176.778 175.510 0.017 0.000 1.294 180 N CA -0.438 52.665 53.050 0.088 0.000 0.924 180 N CB 0.618 39.174 38.487 0.114 0.000 1.186 180 N HN 0.568 nan 8.380 nan 0.000 0.495 181 D N 0.140 120.540 120.400 -0.001 0.000 2.123 181 D HA -0.163 4.480 4.640 0.004 0.000 0.196 181 D C 1.167 177.460 176.300 -0.011 0.000 0.992 181 D CA 1.447 55.436 54.000 -0.018 0.000 0.833 181 D CB -0.184 40.600 40.800 -0.026 0.000 0.954 181 D HN 0.751 nan 8.370 nan 0.000 0.455 182 N N -1.820 116.877 118.700 -0.006 0.000 2.521 182 N HA 0.038 4.781 4.740 0.004 0.000 0.188 182 N C 1.345 176.857 175.510 0.003 0.000 1.146 182 N CA 0.710 53.758 53.050 -0.003 0.000 0.893 182 N CB 0.443 38.927 38.487 -0.004 0.000 0.975 182 N HN 0.262 nan 8.380 nan 0.000 0.451 183 G N 0.294 109.097 108.800 0.006 0.000 2.308 183 G HA2 -0.254 3.709 3.960 0.004 0.000 0.221 183 G HA3 -0.254 3.709 3.960 0.004 0.000 0.221 183 G C -0.453 174.458 174.900 0.018 0.000 1.032 183 G CA 0.054 45.158 45.100 0.007 0.000 0.623 183 G HN 0.436 nan 8.290 nan 0.000 0.506 184 D N 1.467 121.884 120.400 0.029 0.000 2.449 184 D HA 0.482 5.125 4.640 0.004 0.000 0.236 184 D C 1.061 177.398 176.300 0.062 0.000 1.149 184 D CA 0.837 54.863 54.000 0.044 0.000 0.878 184 D CB 0.857 41.689 40.800 0.052 0.000 1.198 184 D HN 0.917 nan 8.370 nan 0.000 0.446 185 I N -2.439 118.167 120.570 0.061 0.000 2.693 185 I HA 0.622 4.795 4.170 0.004 0.000 0.303 185 I C -0.477 175.694 176.117 0.091 0.000 1.025 185 I CA -0.659 60.682 61.300 0.068 0.000 1.086 185 I CB 2.366 40.388 38.000 0.036 0.000 1.268 185 I HN -0.017 nan 8.210 nan 0.000 0.440 186 T N 2.474 117.090 114.554 0.104 0.000 2.881 186 T HA 0.644 4.996 4.350 0.004 0.000 0.290 186 T C -0.305 174.432 174.700 0.061 0.000 1.000 186 T CA -0.608 61.559 62.100 0.112 0.000 0.978 186 T CB 1.716 70.700 68.868 0.193 0.000 0.997 186 T HN 0.930 nan 8.240 nan 0.000 0.443 187 T N 0.392 114.976 114.554 0.050 0.000 2.916 187 T HA 0.870 5.222 4.350 0.004 0.000 0.292 187 T C -0.795 173.923 174.700 0.029 0.000 1.055 187 T CA -0.908 61.211 62.100 0.031 0.000 1.009 187 T CB 1.750 70.633 68.868 0.024 0.000 1.118 187 T HN 0.698 nan 8.240 nan 0.000 0.497 188 I N 0.393 120.977 120.570 0.023 0.000 2.787 188 I HA 0.681 4.854 4.170 0.004 0.000 0.294 188 I C -1.792 174.344 176.117 0.031 0.000 1.365 188 I CA -0.791 60.524 61.300 0.025 0.000 1.029 188 I CB 1.678 39.688 38.000 0.017 0.000 1.313 188 I HN 1.222 nan 8.210 nan 0.000 0.431 189 A N 5.215 128.054 122.820 0.031 0.000 2.539 189 A HA 0.880 5.203 4.320 0.004 0.000 0.296 189 A C -1.505 176.102 177.584 0.038 0.000 1.073 189 A CA -0.439 51.619 52.037 0.035 0.000 0.700 189 A CB 2.112 21.122 19.000 0.017 0.000 1.296 189 A HN 0.631 nan 8.150 nan 0.000 0.405 190 Q N 0.314 120.144 119.800 0.050 0.000 2.426 190 Q HA 0.533 4.876 4.340 0.004 0.000 0.278 190 Q C -2.126 173.912 176.000 0.062 0.000 1.007 190 Q CA -0.416 55.418 55.803 0.051 0.000 0.850 190 Q CB 2.093 30.868 28.738 0.062 0.000 1.427 190 Q HN 0.789 nan 8.270 nan 0.000 0.391 191 V N 3.476 123.417 119.914 0.045 0.000 2.432 191 V HA 0.557 4.680 4.120 0.004 0.000 0.271 191 V C -0.607 175.535 176.094 0.080 0.000 1.046 191 V CA -0.318 62.011 62.300 0.048 0.000 0.945 191 V CB 1.146 32.978 31.823 0.015 0.000 0.992 191 V HN 0.607 nan 8.190 nan 0.000 0.471 192 V N 3.987 123.990 119.914 0.148 0.000 2.482 192 V HA 0.330 4.452 4.120 0.004 0.000 0.295 192 V C -0.395 175.813 176.094 0.190 0.000 1.026 192 V CA -0.742 61.650 62.300 0.154 0.000 0.856 192 V CB 1.997 33.926 31.823 0.178 0.000 1.001 192 V HN 0.818 nan 8.190 nan 0.000 0.424 193 D N 4.234 124.693 120.400 0.097 0.000 2.435 193 D HA 0.255 4.897 4.640 0.004 0.000 0.230 193 D C 1.186 177.505 176.300 0.033 0.000 1.215 193 D CA 0.021 54.063 54.000 0.070 0.000 0.947 193 D CB 0.858 41.658 40.800 -0.001 0.000 1.048 193 D HN 0.474 nan 8.370 nan 0.000 0.512 194 L N 2.883 124.146 121.223 0.067 0.000 2.127 194 L HA -0.172 4.171 4.340 0.004 0.000 0.211 194 L C 2.330 179.172 176.870 -0.048 0.000 1.089 194 L CA 0.976 55.825 54.840 0.015 0.000 0.757 194 L CB -0.258 41.797 42.059 -0.007 0.000 0.899 194 L HN 0.376 nan 8.230 nan 0.000 0.434 195 K N 0.415 120.666 120.400 -0.248 0.000 2.211 195 K HA -0.127 4.196 4.320 0.004 0.000 0.203 195 K C 1.850 178.136 176.600 -0.524 0.000 1.050 195 K CA 1.183 56.986 56.287 -0.807 0.000 0.945 195 K CB 0.076 32.034 32.500 -0.904 0.000 0.732 195 K HN 0.292 nan 8.250 nan 0.000 0.451 196 A N 0.034 122.717 122.820 -0.229 0.000 2.220 196 A HA 0.088 4.411 4.320 0.004 0.000 0.211 196 A C 1.415 178.991 177.584 -0.013 0.000 1.176 196 A CA 0.213 52.178 52.037 -0.119 0.000 0.834 196 A CB 0.212 19.156 19.000 -0.094 0.000 0.868 196 A HN 0.059 nan 8.150 nan 0.000 0.488 197 K N -0.799 119.615 120.400 0.024 0.000 2.335 197 K HA 0.409 4.732 4.320 0.004 0.000 0.195 197 K C 0.151 176.875 176.600 0.207 0.000 1.058 197 K CA 0.417 56.756 56.287 0.087 0.000 0.988 197 K CB 0.171 32.695 32.500 0.041 0.000 0.880 197 K HN 0.412 nan 8.250 nan 0.000 0.513 198 L N 1.695 123.036 121.223 0.196 0.000 2.283 198 L HA 0.446 4.789 4.340 0.004 0.000 0.259 198 L C -2.423 174.696 176.870 0.415 0.000 1.027 198 L CA -2.205 52.771 54.840 0.226 0.000 0.828 198 L CB 2.307 44.416 42.059 0.083 0.000 1.380 198 L HN -0.130 nan 8.230 nan 0.000 0.425 199 P HA 0.222 nan 4.420 nan 0.000 0.280 199 P C -0.280 176.977 177.300 -0.071 0.000 1.272 199 P CA -0.473 62.756 63.100 0.214 0.000 0.819 199 P CB 1.090 32.840 31.700 0.084 0.000 1.122 200 E N 0.075 119.912 120.200 -0.605 0.000 2.114 200 E HA -0.188 4.165 4.350 0.004 0.000 0.199 200 E C 0.299 176.662 176.600 -0.395 0.000 1.008 200 E CA 1.441 57.268 56.400 -0.955 0.000 0.810 200 E CB -0.148 29.022 29.700 -0.884 0.000 0.739 200 E HN 0.370 nan 8.360 nan 0.000 0.456 201 R N 0.239 120.598 120.500 -0.234 0.000 2.393 201 R HA 0.363 4.706 4.340 0.004 0.000 0.310 201 R C -0.582 175.649 176.300 -0.115 0.000 0.968 201 R CA -0.449 55.571 56.100 -0.133 0.000 0.867 201 R CB 1.891 32.125 30.300 -0.109 0.000 1.124 201 R HN -0.046 nan 8.270 nan 0.000 0.450 202 V N -1.647 118.196 119.914 -0.118 0.000 3.182 202 V HA 0.654 4.777 4.120 0.004 0.000 0.308 202 V C -1.034 174.921 176.094 -0.233 0.000 1.240 202 V CA -1.162 61.014 62.300 -0.207 0.000 1.063 202 V CB 2.515 34.145 31.823 -0.322 0.000 1.076 202 V HN 0.594 nan 8.190 nan 0.000 0.446 203 K N 0.769 120.960 120.400 -0.348 0.000 2.371 203 K HA 0.699 5.022 4.320 0.004 0.000 0.251 203 K C -1.948 174.303 176.600 -0.582 0.000 0.934 203 K CA -0.322 55.782 56.287 -0.305 0.000 0.798 203 K CB 2.433 34.799 32.500 -0.223 0.000 1.204 203 K HN 0.602 nan 8.250 nan 0.000 0.427 204 F N 0.284 120.016 119.950 -0.363 0.000 2.450 204 F HA 0.667 5.197 4.527 0.004 0.000 0.332 204 F C 0.878 176.289 175.800 -0.649 0.000 1.093 204 F CA -0.095 57.579 58.000 -0.542 0.000 1.003 204 F CB 2.250 41.071 39.000 -0.300 0.000 1.151 204 F HN 0.669 nan 8.300 nan 0.000 0.474 205 G N 1.151 109.328 108.800 -1.038 0.000 2.430 205 G HA2 0.552 4.515 3.960 0.004 0.000 0.300 205 G HA3 0.552 4.515 3.960 0.004 0.000 0.300 205 G C -2.218 171.940 174.900 -1.237 0.000 1.330 205 G CA -0.773 43.598 45.100 -1.215 0.000 0.813 205 G HN 0.229 nan 8.290 nan 0.000 0.487 206 F N -0.046 119.666 119.950 -0.396 0.000 2.556 206 F HA 0.899 5.428 4.527 0.005 0.000 0.327 206 F C 0.586 176.426 175.800 0.068 0.000 1.059 206 F CA -1.231 56.677 58.000 -0.153 0.000 0.953 206 F CB 2.370 41.178 39.000 -0.321 0.000 1.227 206 F HN 0.556 nan 8.300 nan 0.000 0.478 207 S N 0.422 116.247 115.700 0.208 0.000 2.541 207 S HA 0.926 5.399 4.470 0.004 0.000 0.271 207 S C -1.508 173.003 174.600 -0.149 0.000 1.133 207 S CA -0.231 57.953 58.200 -0.027 0.000 0.876 207 S CB 1.490 64.537 63.200 -0.256 0.000 1.105 207 S HN 1.175 nan 8.310 nan 0.000 0.470 208 A N 1.809 124.489 122.820 -0.235 0.000 2.594 208 A HA 0.965 5.288 4.320 0.004 0.000 0.291 208 A C -0.610 176.757 177.584 -0.361 0.000 1.105 208 A CA -0.289 51.501 52.037 -0.413 0.000 0.694 208 A CB 1.459 20.070 19.000 -0.648 0.000 1.291 208 A HN 1.840 nan 8.150 nan 0.000 0.410 209 S N -0.840 114.624 115.700 -0.392 0.000 2.615 209 S HA 0.928 5.401 4.470 0.004 0.000 0.269 209 S C -0.215 174.312 174.600 -0.121 0.000 1.161 209 S CA -0.157 57.914 58.200 -0.215 0.000 0.817 209 S CB 1.206 64.305 63.200 -0.168 0.000 1.131 209 S HN 2.311 nan 8.310 nan 0.000 0.467 210 G N -0.029 108.728 108.800 -0.073 0.000 2.766 210 G HA2 0.785 4.748 3.960 0.004 0.000 0.288 210 G HA3 0.785 4.748 3.960 0.004 0.000 0.288 210 G C -0.547 174.316 174.900 -0.063 0.000 1.408 210 G CA -0.156 44.920 45.100 -0.040 0.000 0.852 210 G HN 1.543 nan 8.290 nan 0.000 0.487 211 S N -1.419 114.240 115.700 -0.068 0.000 3.137 211 S HA 0.511 4.984 4.470 0.004 0.000 0.292 211 S C 1.328 175.900 174.600 -0.046 0.000 1.041 211 S CA -0.177 57.986 58.200 -0.061 0.000 0.956 211 S CB 0.641 63.794 63.200 -0.079 0.000 1.360 211 S HN 0.709 nan 8.310 nan 0.000 0.690 212 L N 0.421 121.633 121.223 -0.018 0.000 2.007 212 L HA 0.271 4.613 4.340 0.004 0.000 0.205 212 L C 2.140 179.065 176.870 0.092 0.000 1.073 212 L CA 1.867 56.720 54.840 0.021 0.000 0.744 212 L CB -0.926 41.149 42.059 0.026 0.000 0.898 212 L HN 0.887 nan 8.230 nan 0.000 0.435 213 G N -1.285 107.570 108.800 0.093 0.000 2.887 213 G HA2 0.130 4.093 3.960 0.004 0.000 0.211 213 G HA3 0.130 4.093 3.960 0.004 0.000 0.211 213 G C 0.620 175.640 174.900 0.200 0.000 1.152 213 G CA 0.394 45.608 45.100 0.190 0.000 0.769 213 G HN 0.463 nan 8.290 nan 0.000 0.541 214 G N 0.377 109.208 108.800 0.052 0.000 2.347 214 G HA2 0.642 4.605 3.960 0.004 0.000 0.314 214 G HA3 0.642 4.605 3.960 0.004 0.000 0.314 214 G C -0.576 174.313 174.900 -0.018 0.000 1.126 214 G CA -0.638 44.472 45.100 0.017 0.000 0.929 214 G HN 0.244 nan 8.290 nan 0.000 0.441 215 R N 1.245 121.739 120.500 -0.010 0.000 2.629 215 R HA 0.549 4.891 4.340 0.004 0.000 0.266 215 R C -0.908 175.364 176.300 -0.047 0.000 1.051 215 R CA -0.871 55.167 56.100 -0.103 0.000 0.895 215 R CB 2.464 32.513 30.300 -0.419 0.000 1.246 215 R HN 0.796 nan 8.270 nan 0.000 0.459 216 Q N 1.606 121.355 119.800 -0.086 0.000 2.756 216 Q HA 0.397 4.739 4.340 0.004 0.000 0.295 216 Q C -1.362 174.473 176.000 -0.276 0.000 0.903 216 Q CA -0.942 54.767 55.803 -0.157 0.000 0.768 216 Q CB 1.198 29.825 28.738 -0.184 0.000 1.472 216 Q HN 0.500 nan 8.270 nan 0.000 0.416 217 I N 1.830 122.260 120.570 -0.232 0.000 2.416 217 I HA 0.233 4.406 4.170 0.004 0.000 0.288 217 I C -0.732 175.208 176.117 -0.294 0.000 1.051 217 I CA -0.354 60.843 61.300 -0.171 0.000 1.375 217 I CB 0.364 38.325 38.000 -0.065 0.000 1.407 217 I HN 0.522 nan 8.210 nan 0.000 0.516 218 H N 6.552 125.620 119.070 -0.004 0.000 2.762 218 H HA 0.534 5.092 4.556 0.004 0.000 0.310 218 H C -0.854 174.465 175.328 -0.015 0.000 1.004 218 H CA -0.419 55.617 56.048 -0.019 0.000 1.267 218 H CB 0.959 30.688 29.762 -0.055 0.000 1.437 218 H HN 0.384 nan 8.280 nan 0.000 0.498 219 L N 3.920 125.205 121.223 0.103 0.000 2.329 219 L HA 0.460 4.802 4.340 0.004 0.000 0.279 219 L C -0.555 176.361 176.870 0.077 0.000 1.014 219 L CA -0.940 53.950 54.840 0.083 0.000 0.814 219 L CB 1.714 43.828 42.059 0.092 0.000 1.257 219 L HN 0.506 nan 8.230 nan 0.000 0.424 220 I N 2.856 123.438 120.570 0.020 0.000 2.355 220 I HA 0.329 4.501 4.170 0.004 0.000 0.288 220 I C 0.738 176.958 176.117 0.173 0.000 0.999 220 I CA -0.150 61.146 61.300 -0.007 0.000 1.163 220 I CB 1.580 39.460 38.000 -0.200 0.000 1.316 220 I HN 0.709 nan 8.210 nan 0.000 0.454 221 R N 3.069 123.739 120.500 0.283 0.000 2.146 221 R HA 0.156 4.499 4.340 0.004 0.000 0.206 221 R C 0.273 176.891 176.300 0.529 0.000 1.049 221 R CA 0.426 56.744 56.100 0.363 0.000 1.029 221 R CB 0.313 30.744 30.300 0.218 0.000 0.949 221 R HN 0.758 nan 8.270 nan 0.000 0.471 222 S N -1.604 114.433 115.700 0.561 0.000 2.615 222 S HA 0.527 4.999 4.470 0.004 0.000 0.269 222 S C -2.104 172.974 174.600 0.795 0.000 1.161 222 S CA -1.008 57.525 58.200 0.554 0.000 0.817 222 S CB 2.094 65.485 63.200 0.317 0.000 1.131 222 S HN 0.264 nan 8.310 nan 0.000 0.467 223 W N 1.724 123.337 121.300 0.522 0.000 4.020 223 W HA 0.607 5.271 4.660 0.007 0.000 0.293 223 W C -1.577 175.202 176.519 0.434 0.000 1.236 223 W CA -0.291 57.422 57.345 0.613 0.000 1.265 223 W CB 1.187 31.193 29.460 0.911 0.000 1.248 223 W HN 1.256 nan 8.180 nan 0.000 0.501 224 S N 4.566 120.421 115.700 0.260 0.000 2.542 224 S HA 0.908 5.380 4.470 0.004 0.000 0.293 224 S C -1.465 172.920 174.600 -0.357 0.000 1.089 224 S CA -0.628 57.455 58.200 -0.195 0.000 0.961 224 S CB 2.802 65.948 63.200 -0.090 0.000 1.062 224 S HN 0.721 nan 8.310 nan 0.000 0.483 225 F N 0.442 119.776 119.950 -1.027 0.000 2.641 225 F HA 0.713 5.242 4.527 0.003 0.000 0.308 225 F C -1.432 173.892 175.800 -0.793 0.000 1.105 225 F CA 0.009 57.425 58.000 -0.972 0.000 0.964 225 F CB 2.025 40.019 39.000 -1.676 0.000 1.294 225 F HN 0.774 nan 8.300 nan 0.000 0.442 226 T N 2.917 116.845 114.554 -1.043 0.000 3.041 226 T HA 0.600 4.953 4.350 0.004 0.000 0.321 226 T C -1.501 172.728 174.700 -0.785 0.000 1.184 226 T CA -0.799 60.908 62.100 -0.656 0.000 1.050 226 T CB 1.556 70.212 68.868 -0.353 0.000 1.159 226 T HN 0.762 nan 8.240 nan 0.000 0.469 227 S N 1.347 116.800 115.700 -0.411 0.000 2.549 227 S HA 0.872 5.345 4.470 0.004 0.000 0.280 227 S C -1.079 173.520 174.600 -0.003 0.000 1.109 227 S CA -0.736 57.370 58.200 -0.158 0.000 0.905 227 S CB 2.203 65.415 63.200 0.020 0.000 1.081 227 S HN 0.552 nan 8.310 nan 0.000 0.477 228 T N 2.713 117.299 114.554 0.054 0.000 2.937 228 T HA 0.543 4.896 4.350 0.004 0.000 0.297 228 T C -1.432 173.328 174.700 0.100 0.000 0.991 228 T CA -0.436 61.699 62.100 0.059 0.000 0.990 228 T CB 1.188 70.070 68.868 0.023 0.000 0.991 228 T HN 0.742 nan 8.240 nan 0.000 0.440 229 L N 4.543 125.829 121.223 0.105 0.000 2.313 229 L HA 0.662 5.005 4.340 0.004 0.000 0.283 229 L C -0.790 176.133 176.870 0.088 0.000 1.013 229 L CA -0.627 54.285 54.840 0.121 0.000 0.816 229 L CB 0.821 42.963 42.059 0.139 0.000 1.236 229 L HN 0.656 nan 8.230 nan 0.000 0.419 230 I N 4.458 125.078 120.570 0.084 0.000 2.421 230 I HA 0.124 4.296 4.170 0.004 0.000 0.291 230 I C 0.321 176.478 176.117 0.066 0.000 1.089 230 I CA -0.040 61.298 61.300 0.063 0.000 1.354 230 I CB 0.703 38.736 38.000 0.054 0.000 1.413 230 I HN 0.708 nan 8.210 nan 0.000 0.513 231 T N 1.338 115.925 114.554 0.055 0.000 3.629 231 T HA 0.380 4.733 4.350 0.004 0.000 0.317 231 T C 0.023 174.748 174.700 0.042 0.000 1.690 231 T CA -0.541 61.590 62.100 0.052 0.000 1.276 231 T CB 0.163 69.058 68.868 0.045 0.000 1.205 231 T HN 0.716 nan 8.240 nan 0.000 0.824 232 T N 0.000 114.581 114.554 0.045 0.000 3.816 232 T HA 0.000 4.353 4.350 0.004 0.000 0.228 232 T CA 0.000 62.122 62.100 0.036 0.000 1.349 232 T CB 0.000 68.885 68.868 0.029 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658