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 2dvb_1_B 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 1.120 121.344 120.200 0.039 0.000 2.182 2 E HA 0.609 4.959 4.350 -0.000 0.000 0.258 2 E C -1.016 175.616 176.600 0.052 0.000 0.879 2 E CA -0.205 56.222 56.400 0.044 0.000 0.754 2 E CB 1.325 31.055 29.700 0.050 0.000 1.162 2 E HN 0.595 nan 8.360 nan 0.000 0.419 3 T N 2.644 117.223 114.554 0.043 0.000 2.856 3 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 3 T C -0.861 173.874 174.700 0.058 0.000 1.008 3 T CA -0.531 61.592 62.100 0.039 0.000 0.997 3 T CB 1.566 70.439 68.868 0.007 0.000 0.992 3 T HN 0.199 nan 8.240 nan 0.000 0.454 4 V N 3.528 123.490 119.914 0.080 0.000 2.407 4 V HA 0.708 4.828 4.120 -0.000 0.000 0.291 4 V C -0.163 175.975 176.094 0.074 0.000 1.018 4 V CA -0.613 61.766 62.300 0.132 0.000 0.842 4 V CB 1.300 33.254 31.823 0.218 0.000 0.996 4 V HN 1.055 nan 8.190 nan 0.000 0.426 5 S N 5.333 121.041 115.700 0.013 0.000 2.569 5 S HA 0.992 5.462 4.470 -0.000 0.000 0.280 5 S C -1.044 173.482 174.600 -0.123 0.000 1.111 5 S CA -0.652 57.454 58.200 -0.156 0.000 0.887 5 S CB 2.654 65.764 63.200 -0.149 0.000 1.095 5 S HN 1.135 nan 8.310 nan 0.000 0.476 6 F N -0.961 118.828 119.950 -0.269 0.000 2.770 6 F HA 0.800 5.327 4.527 -0.000 0.000 0.313 6 F C -1.615 173.939 175.800 -0.410 0.000 1.154 6 F CA -0.974 56.779 58.000 -0.411 0.000 0.923 6 F CB 0.939 39.556 39.000 -0.639 0.000 1.301 6 F HN 0.756 nan 8.300 nan 0.000 0.449 7 N N 0.804 119.399 118.700 -0.176 0.000 2.478 7 N HA 0.589 5.329 4.740 -0.000 0.000 0.291 7 N C -2.424 172.935 175.510 -0.253 0.000 1.090 7 N CA -0.456 52.516 53.050 -0.130 0.000 0.911 7 N CB 1.351 39.776 38.487 -0.104 0.000 1.546 7 N HN 0.624 nan 8.380 nan 0.000 0.500 8 F N 2.284 122.281 119.950 0.079 0.000 2.426 8 F HA 0.466 4.993 4.527 -0.000 0.000 0.348 8 F C 1.233 176.932 175.800 -0.169 0.000 1.124 8 F CA -0.782 57.146 58.000 -0.120 0.000 1.008 8 F CB 1.681 40.530 39.000 -0.252 0.000 1.139 8 F HN 0.476 nan 8.300 nan 0.000 0.452 9 N N 0.923 119.610 118.700 -0.022 0.000 2.325 9 N HA 0.047 4.787 4.740 -0.000 0.000 0.182 9 N C -0.084 175.376 175.510 -0.084 0.000 1.088 9 N CA 0.336 53.376 53.050 -0.018 0.000 0.879 9 N CB 0.612 39.097 38.487 -0.004 0.000 0.983 9 N HN 0.591 nan 8.380 nan 0.000 0.471 10 S N -0.835 114.723 115.700 -0.238 0.000 2.636 10 S HA 0.670 5.140 4.470 -0.000 0.000 0.266 10 S C -1.492 172.814 174.600 -0.490 0.000 1.147 10 S CA -0.905 57.153 58.200 -0.237 0.000 0.815 10 S CB 1.235 64.425 63.200 -0.017 0.000 1.119 10 S HN -0.058 nan 8.310 nan 0.000 0.470 11 F N 0.889 120.944 119.950 0.176 0.000 2.620 11 F HA 0.858 5.385 4.527 -0.000 0.000 0.320 11 F C 0.212 176.105 175.800 0.154 0.000 1.069 11 F CA -0.249 57.853 58.000 0.170 0.000 0.953 11 F CB 2.515 41.588 39.000 0.121 0.000 1.322 11 F HN 0.975 nan 8.300 nan 0.000 0.479 12 S N -0.815 115.107 115.700 0.370 0.000 2.533 12 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 12 S C -1.389 173.353 174.600 0.237 0.000 1.143 12 S CA -1.222 57.117 58.200 0.232 0.000 0.891 12 S CB 1.601 64.901 63.200 0.167 0.000 1.105 12 S HN 0.671 nan 8.310 nan 0.000 0.468 13 E N 0.785 121.044 120.200 0.099 0.000 2.392 13 E HA 0.506 4.856 4.350 -0.000 0.000 0.264 13 E C 1.072 177.736 176.600 0.106 0.000 1.024 13 E CA -0.315 56.101 56.400 0.026 0.000 0.903 13 E CB 0.141 29.763 29.700 -0.130 0.000 0.963 13 E HN 1.551 nan 8.360 nan 0.000 0.432 14 G N 3.131 112.025 108.800 0.157 0.000 2.279 14 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.223 14 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.223 14 G C 0.205 175.188 174.900 0.138 0.000 1.015 14 G CA 0.049 45.222 45.100 0.121 0.000 0.621 14 G HN 0.765 nan 8.290 nan 0.000 0.506 15 N N 2.567 121.379 118.700 0.187 0.000 2.423 15 N HA 0.247 4.987 4.740 -0.000 0.000 0.275 15 N C -0.253 175.317 175.510 0.100 0.000 1.283 15 N CA -0.552 52.593 53.050 0.157 0.000 0.932 15 N CB 0.923 39.547 38.487 0.227 0.000 1.185 15 N HN 0.207 nan 8.380 nan 0.000 0.483 16 P HA -0.156 nan 4.420 nan 0.000 0.226 16 P C 0.507 177.755 177.300 -0.086 0.000 1.146 16 P CA 0.803 63.897 63.100 -0.010 0.000 0.773 16 P CB 0.129 31.821 31.700 -0.014 0.000 0.772 17 A N -0.703 122.073 122.820 -0.074 0.000 2.235 17 A HA 0.154 4.474 4.320 -0.000 0.000 0.208 17 A C 1.169 178.581 177.584 -0.288 0.000 1.172 17 A CA 0.283 52.195 52.037 -0.209 0.000 0.786 17 A CB -0.657 18.318 19.000 -0.042 0.000 0.804 17 A HN 0.203 nan 8.150 nan 0.000 0.479 18 I N -0.383 120.051 120.570 -0.227 0.000 2.582 18 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 18 I C -1.002 174.835 176.117 -0.467 0.000 1.066 18 I CA -0.608 60.455 61.300 -0.395 0.000 1.053 18 I CB 2.255 39.930 38.000 -0.542 0.000 1.241 18 I HN 0.113 nan 8.210 nan 0.000 0.421 19 N N 5.389 123.809 118.700 -0.465 0.000 2.444 19 N HA 0.461 5.201 4.740 -0.000 0.000 0.262 19 N C -1.429 173.846 175.510 -0.392 0.000 0.974 19 N CA -0.506 52.352 53.050 -0.319 0.000 0.933 19 N CB 1.116 39.487 38.487 -0.193 0.000 1.137 19 N HN 0.264 nan 8.380 nan 0.000 0.498 20 F N 1.696 121.613 119.950 -0.055 0.000 2.410 20 F HA 0.330 4.857 4.527 0.000 0.000 0.349 20 F C 0.584 176.355 175.800 -0.048 0.000 1.117 20 F CA -0.488 57.478 58.000 -0.056 0.000 1.104 20 F CB 1.162 40.130 39.000 -0.053 0.000 1.122 20 F HN 0.195 nan 8.300 nan 0.000 0.483 21 Q N 1.807 121.679 119.800 0.121 0.000 2.375 21 Q HA 0.637 4.977 4.340 -0.000 0.000 0.271 21 Q C 0.386 176.405 176.000 0.032 0.000 1.074 21 Q CA -0.659 55.175 55.803 0.051 0.000 0.808 21 Q CB 2.586 31.331 28.738 0.011 0.000 1.327 21 Q HN 0.903 nan 8.270 nan 0.000 0.441 22 G N 2.344 111.148 108.800 0.008 0.000 2.527 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.268 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.268 22 G C -0.196 174.695 174.900 -0.014 0.000 1.175 22 G CA 0.175 45.267 45.100 -0.014 0.000 0.962 22 G HN 0.733 nan 8.290 nan 0.000 0.560 23 D N 0.855 121.239 120.400 -0.026 0.000 2.328 23 D HA 0.252 4.892 4.640 -0.000 0.000 0.226 23 D C 1.420 177.702 176.300 -0.029 0.000 1.066 23 D CA 0.399 54.380 54.000 -0.031 0.000 0.861 23 D CB 0.101 40.878 40.800 -0.038 0.000 0.912 23 D HN 0.416 nan 8.370 nan 0.000 0.521 24 V N 0.657 120.566 119.914 -0.007 0.000 2.901 24 V HA 0.110 4.230 4.120 -0.000 0.000 0.307 24 V C 0.883 176.929 176.094 -0.079 0.000 1.084 24 V CA 0.532 62.834 62.300 0.003 0.000 1.184 24 V CB 1.154 33.056 31.823 0.130 0.000 0.941 24 V HN 0.083 nan 8.190 nan 0.000 0.493 25 T N 2.818 117.316 114.554 -0.093 0.000 2.894 25 T HA 0.555 4.905 4.350 -0.000 0.000 0.309 25 T C -1.332 173.293 174.700 -0.126 0.000 1.208 25 T CA -0.408 61.600 62.100 -0.154 0.000 1.016 25 T CB 1.716 70.528 68.868 -0.093 0.000 1.192 25 T HN 0.386 nan 8.240 nan 0.000 0.491 26 V N 5.238 125.061 119.914 -0.152 0.000 2.357 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 26 V C 0.334 176.420 176.094 -0.013 0.000 1.018 26 V CA -0.765 61.506 62.300 -0.049 0.000 0.841 26 V CB 1.070 32.867 31.823 -0.043 0.000 0.991 26 V HN 0.744 nan 8.190 nan 0.000 0.437 27 L N 3.382 124.621 121.223 0.026 0.000 2.466 27 L HA 0.244 4.584 4.340 -0.000 0.000 0.257 27 L C 1.937 178.831 176.870 0.039 0.000 1.189 27 L CA -0.006 54.849 54.840 0.026 0.000 0.813 27 L CB 0.919 43.000 42.059 0.036 0.000 1.118 27 L HN 0.825 nan 8.230 nan 0.000 0.471 28 S N 0.053 115.770 115.700 0.029 0.000 2.440 28 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 28 S C 1.170 175.797 174.600 0.044 0.000 1.010 28 S CA 1.200 59.419 58.200 0.031 0.000 0.972 28 S CB -0.561 62.653 63.200 0.022 0.000 0.774 28 S HN 0.869 nan 8.310 nan 0.000 0.501 29 N N 1.064 119.796 118.700 0.053 0.000 2.314 29 N HA 0.209 4.949 4.740 -0.000 0.000 0.200 29 N C 1.242 176.804 175.510 0.086 0.000 1.135 29 N CA 0.673 53.760 53.050 0.061 0.000 0.835 29 N CB -0.359 38.161 38.487 0.056 0.000 0.989 29 N HN 0.605 nan 8.380 nan 0.000 0.478 30 G N 0.004 108.868 108.800 0.108 0.000 2.225 30 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 30 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 30 G C -0.182 174.876 174.900 0.262 0.000 0.988 30 G CA 0.047 45.242 45.100 0.159 0.000 0.625 30 G HN 0.560 nan 8.290 nan 0.000 0.527 31 N N 0.134 118.959 118.700 0.208 0.000 2.508 31 N HA 0.477 5.217 4.740 -0.000 0.000 0.264 31 N C -0.026 175.593 175.510 0.181 0.000 1.216 31 N CA -0.172 53.018 53.050 0.234 0.000 0.943 31 N CB 0.812 39.383 38.487 0.140 0.000 1.113 31 N HN 0.251 nan 8.380 nan 0.000 0.447 32 I N 1.589 122.227 120.570 0.113 0.000 2.331 32 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 32 I C 0.117 176.224 176.117 -0.016 0.000 0.998 32 I CA -0.286 61.002 61.300 -0.020 0.000 1.267 32 I CB 1.339 39.184 38.000 -0.259 0.000 1.386 32 I HN 0.436 nan 8.210 nan 0.000 0.476 33 Q N 6.488 126.285 119.800 -0.005 0.000 2.372 33 Q HA 0.344 4.684 4.340 -0.000 0.000 0.259 33 Q C 0.001 176.003 176.000 0.002 0.000 0.993 33 Q CA -0.520 55.287 55.803 0.007 0.000 0.854 33 Q CB 1.424 30.165 28.738 0.005 0.000 1.231 33 Q HN 0.754 nan 8.270 nan 0.000 0.462 34 L N 2.294 123.527 121.223 0.016 0.000 2.109 34 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 34 L C 1.107 177.979 176.870 0.003 0.000 1.086 34 L CA 0.979 55.818 54.840 -0.001 0.000 0.760 34 L CB -0.147 41.889 42.059 -0.039 0.000 0.910 34 L HN 0.674 nan 8.230 nan 0.000 0.437 35 T N -3.416 111.170 114.554 0.053 0.000 2.912 35 T HA 0.268 4.618 4.350 -0.000 0.000 0.288 35 T C -0.275 174.427 174.700 0.003 0.000 1.030 35 T CA -0.817 61.303 62.100 0.034 0.000 1.020 35 T CB 2.141 71.075 68.868 0.109 0.000 1.056 35 T HN -0.073 nan 8.240 nan 0.000 0.480 36 N N 2.011 120.694 118.700 -0.028 0.000 2.414 36 N HA 0.116 4.856 4.740 -0.000 0.000 0.256 36 N C 0.554 176.019 175.510 -0.074 0.000 1.029 36 N CA -0.606 52.417 53.050 -0.045 0.000 0.948 36 N CB 0.920 39.379 38.487 -0.047 0.000 1.102 36 N HN 0.475 nan 8.380 nan 0.000 0.496 37 L N 3.453 124.629 121.223 -0.078 0.000 2.362 37 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 37 L C 1.484 178.253 176.870 -0.168 0.000 1.134 37 L CA 0.968 55.729 54.840 -0.131 0.000 0.807 37 L CB -0.527 41.483 42.059 -0.081 0.000 0.927 37 L HN 0.590 nan 8.230 nan 0.000 0.447 38 N N -1.122 117.518 118.700 -0.099 0.000 2.236 38 N HA 0.051 4.791 4.740 -0.000 0.000 0.196 38 N C 0.375 175.842 175.510 -0.072 0.000 1.114 38 N CA 0.147 53.155 53.050 -0.070 0.000 0.859 38 N CB 0.717 39.190 38.487 -0.024 0.000 0.982 38 N HN 0.297 nan 8.380 nan 0.000 0.493 39 K N 1.088 121.435 120.400 -0.088 0.000 2.130 39 K HA 0.345 4.665 4.320 -0.000 0.000 0.268 39 K C -0.297 176.250 176.600 -0.088 0.000 0.983 39 K CA -0.458 55.787 56.287 -0.070 0.000 0.893 39 K CB 2.307 34.772 32.500 -0.059 0.000 1.066 39 K HN -0.257 nan 8.250 nan 0.000 0.450 40 V N 3.458 123.336 119.914 -0.059 0.000 2.686 40 V HA -0.025 4.095 4.120 -0.000 0.000 0.295 40 V C 0.507 176.568 176.094 -0.055 0.000 1.055 40 V CA -0.036 62.232 62.300 -0.053 0.000 1.050 40 V CB 0.498 32.306 31.823 -0.025 0.000 0.984 40 V HN 0.955 nan 8.190 nan 0.000 0.482 41 N N 1.788 120.452 118.700 -0.059 0.000 2.714 41 N HA -0.179 4.561 4.740 -0.000 0.000 0.252 41 N C 0.267 175.739 175.510 -0.064 0.000 1.014 41 N CA 0.462 53.477 53.050 -0.058 0.000 0.735 41 N CB -0.324 38.136 38.487 -0.044 0.000 0.924 41 N HN 0.699 nan 8.380 nan 0.000 0.540 42 S N 0.119 115.776 115.700 -0.072 0.000 2.572 42 S HA 0.419 4.889 4.470 -0.000 0.000 0.279 42 S C 0.010 174.563 174.600 -0.078 0.000 1.341 42 S CA -0.192 57.967 58.200 -0.069 0.000 1.043 42 S CB 0.942 64.102 63.200 -0.066 0.000 0.887 42 S HN 0.187 nan 8.310 nan 0.000 0.516 43 V N 3.162 123.029 119.914 -0.079 0.000 2.752 43 V HA 0.696 4.815 4.120 -0.000 0.000 0.302 43 V C 0.236 176.281 176.094 -0.081 0.000 1.133 43 V CA -0.314 61.925 62.300 -0.102 0.000 0.919 43 V CB 1.882 33.635 31.823 -0.116 0.000 1.026 43 V HN 1.060 nan 8.190 nan 0.000 0.429 44 G N 4.250 112.998 108.800 -0.086 0.000 2.662 44 G HA2 0.811 4.771 3.960 -0.000 0.000 0.302 44 G HA3 0.811 4.771 3.960 -0.000 0.000 0.302 44 G C -1.263 173.608 174.900 -0.048 0.000 1.389 44 G CA -0.749 44.323 45.100 -0.047 0.000 0.998 44 G HN 0.575 nan 8.290 nan 0.000 0.502 45 R N 0.147 120.641 120.500 -0.010 0.000 2.771 45 R HA 0.759 5.099 4.340 -0.000 0.000 0.274 45 R C -1.726 174.584 176.300 0.017 0.000 0.987 45 R CA -0.981 55.128 56.100 0.015 0.000 0.908 45 R CB 2.911 33.230 30.300 0.031 0.000 1.213 45 R HN 0.440 nan 8.270 nan 0.000 0.468 46 V N 3.831 123.731 119.914 -0.023 0.000 2.638 46 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 46 V C -1.448 174.528 176.094 -0.197 0.000 1.052 46 V CA -0.630 61.569 62.300 -0.169 0.000 0.885 46 V CB 1.783 33.470 31.823 -0.226 0.000 0.999 46 V HN 0.566 nan 8.190 nan 0.000 0.424 47 L N 5.650 126.736 121.223 -0.228 0.000 2.354 47 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 47 L C -1.163 175.664 176.870 -0.072 0.000 1.008 47 L CA -1.004 53.733 54.840 -0.173 0.000 0.819 47 L CB 2.128 44.076 42.059 -0.184 0.000 1.339 47 L HN 0.690 nan 8.230 nan 0.000 0.420 48 Y N 1.157 121.421 120.300 -0.060 0.000 2.465 48 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 48 Y C 0.993 176.788 175.900 -0.175 0.000 1.102 48 Y CA -0.235 57.755 58.100 -0.184 0.000 1.358 48 Y CB 1.556 39.812 38.460 -0.341 0.000 1.213 48 Y HN 0.676 nan 8.280 nan 0.000 0.525 49 A N 5.917 128.405 122.820 -0.554 0.000 2.216 49 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 49 A C 0.771 178.120 177.584 -0.391 0.000 1.160 49 A CA 0.363 52.157 52.037 -0.405 0.000 0.725 49 A CB -0.704 18.087 19.000 -0.348 0.000 0.784 49 A HN 0.720 nan 8.150 nan 0.000 0.472 50 M N 1.903 121.161 119.600 -0.571 0.000 2.080 50 M HA 0.368 4.848 4.480 -0.000 0.000 0.350 50 M C -2.592 173.693 176.300 -0.024 0.000 1.173 50 M CA -2.887 52.255 55.300 -0.263 0.000 1.052 50 M CB 1.124 33.586 32.600 -0.230 0.000 1.577 50 M HN -0.090 nan 8.290 nan 0.000 0.455 51 P HA 0.080 nan 4.420 nan 0.000 0.268 51 P C -1.156 176.199 177.300 0.092 0.000 1.204 51 P CA -0.161 62.956 63.100 0.029 0.000 0.768 51 P CB 0.527 32.220 31.700 -0.011 0.000 0.842 52 V N 4.971 124.979 119.914 0.157 0.000 2.398 52 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 52 V C 1.049 177.251 176.094 0.179 0.000 1.026 52 V CA -0.693 61.734 62.300 0.212 0.000 0.868 52 V CB 1.306 33.335 31.823 0.343 0.000 0.982 52 V HN 0.503 nan 8.190 nan 0.000 0.443 53 R N 4.482 125.062 120.500 0.134 0.000 2.325 53 R HA 0.273 4.613 4.340 -0.000 0.000 0.323 53 R C 1.109 177.502 176.300 0.156 0.000 1.177 53 R CA -0.166 55.979 56.100 0.074 0.000 1.018 53 R CB 0.190 30.513 30.300 0.038 0.000 1.070 53 R HN 0.886 nan 8.270 nan 0.000 0.495 54 I N 2.071 122.761 120.570 0.199 0.000 3.059 54 I HA 0.217 4.387 4.170 -0.000 0.000 0.270 54 I C 0.027 176.402 176.117 0.431 0.000 1.238 54 I CA -0.170 61.339 61.300 0.348 0.000 1.478 54 I CB 0.001 38.246 38.000 0.409 0.000 1.097 54 I HN 0.352 nan 8.210 nan 0.000 0.455 55 W N 0.452 121.827 121.300 0.125 0.000 3.275 55 W HA 0.597 5.257 4.660 -0.000 0.000 0.306 55 W C -1.734 174.832 176.519 0.078 0.000 1.259 55 W CA -1.224 56.183 57.345 0.104 0.000 1.194 55 W CB 0.612 30.131 29.460 0.099 0.000 1.375 55 W HN -0.206 nan 8.180 nan 0.000 0.564 56 S N 1.106 116.987 115.700 0.302 0.000 2.451 56 S HA 0.356 4.826 4.470 -0.000 0.000 0.301 56 S C 0.966 175.722 174.600 0.260 0.000 1.116 56 S CA 0.198 58.467 58.200 0.114 0.000 1.093 56 S CB 1.403 64.667 63.200 0.106 0.000 1.017 56 S HN 0.575 nan 8.310 nan 0.000 0.482 57 S N 4.105 119.845 115.700 0.067 0.000 2.527 57 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 57 S C 1.644 176.332 174.600 0.148 0.000 0.985 57 S CA 0.361 58.691 58.200 0.217 0.000 0.921 57 S CB -0.213 63.028 63.200 0.068 0.000 0.772 57 S HN 0.816 nan 8.310 nan 0.000 0.529 58 A N 2.328 125.202 122.820 0.091 0.000 1.878 58 A HA 0.092 4.412 4.320 -0.000 0.000 0.213 58 A C 2.451 180.085 177.584 0.083 0.000 1.192 58 A CA 1.514 53.593 52.037 0.070 0.000 0.619 58 A CB -1.101 17.923 19.000 0.041 0.000 0.837 58 A HN 0.674 nan 8.150 nan 0.000 0.446 59 T N -5.191 109.422 114.554 0.098 0.000 3.037 59 T HA 0.403 4.753 4.350 -0.000 0.000 0.252 59 T C 1.501 176.271 174.700 0.116 0.000 1.073 59 T CA 1.202 63.357 62.100 0.092 0.000 1.091 59 T CB 0.242 69.160 68.868 0.083 0.000 0.935 59 T HN 1.691 nan 8.240 nan 0.000 0.488 60 G N 1.673 110.580 108.800 0.179 0.000 2.179 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 60 G C -0.069 174.938 174.900 0.178 0.000 0.977 60 G CA 0.051 45.267 45.100 0.194 0.000 0.641 60 G HN 0.692 nan 8.290 nan 0.000 0.533 61 N N -0.637 118.171 118.700 0.180 0.000 2.482 61 N HA 0.452 5.192 4.740 -0.000 0.000 0.260 61 N C -0.228 175.424 175.510 0.236 0.000 1.236 61 N CA 0.042 53.188 53.050 0.160 0.000 0.938 61 N CB 1.328 39.892 38.487 0.127 0.000 1.128 61 N HN 0.081 nan 8.380 nan 0.000 0.448 62 V N 1.035 121.070 119.914 0.202 0.000 2.680 62 V HA 0.537 4.657 4.120 -0.000 0.000 0.309 62 V C 0.065 176.308 176.094 0.249 0.000 1.052 62 V CA -0.830 61.633 62.300 0.271 0.000 0.908 62 V CB 1.574 33.535 31.823 0.230 0.000 1.001 62 V HN 0.787 nan 8.190 nan 0.000 0.431 63 A N 3.103 126.113 122.820 0.317 0.000 2.313 63 A HA 0.748 5.068 4.320 -0.000 0.000 0.261 63 A C 0.299 178.082 177.584 0.331 0.000 1.090 63 A CA -0.092 52.119 52.037 0.289 0.000 0.807 63 A CB 0.663 19.854 19.000 0.319 0.000 1.055 63 A HN 0.735 nan 8.150 nan 0.000 0.492 64 S N -0.856 114.980 115.700 0.227 0.000 2.607 64 S HA 0.851 5.321 4.470 -0.000 0.000 0.303 64 S C -1.063 173.661 174.600 0.208 0.000 1.086 64 S CA -0.279 58.005 58.200 0.139 0.000 0.995 64 S CB 1.027 64.223 63.200 -0.006 0.000 1.084 64 S HN 1.067 nan 8.310 nan 0.000 0.507 65 F N 0.866 120.863 119.950 0.078 0.000 2.665 65 F HA 0.809 5.336 4.527 -0.000 0.000 0.308 65 F C -2.051 173.671 175.800 -0.130 0.000 1.112 65 F CA -1.365 56.557 58.000 -0.130 0.000 0.972 65 F CB 0.688 39.547 39.000 -0.235 0.000 1.295 65 F HN 0.407 nan 8.300 nan 0.000 0.440 66 L N 2.333 123.577 121.223 0.034 0.000 2.385 66 L HA 0.880 5.220 4.340 -0.000 0.000 0.273 66 L C -0.941 175.901 176.870 -0.047 0.000 0.990 66 L CA 0.066 54.915 54.840 0.015 0.000 0.821 66 L CB 1.973 43.990 42.059 -0.071 0.000 1.279 66 L HN 1.065 nan 8.230 nan 0.000 0.412 67 T N 2.775 117.403 114.554 0.123 0.000 2.923 67 T HA 0.791 5.141 4.350 -0.000 0.000 0.311 67 T C -1.336 173.495 174.700 0.217 0.000 1.183 67 T CA -0.276 61.930 62.100 0.176 0.000 1.020 67 T CB 1.265 70.378 68.868 0.408 0.000 1.165 67 T HN 0.703 nan 8.240 nan 0.000 0.482 68 S N 2.103 117.981 115.700 0.297 0.000 2.569 68 S HA 0.970 5.440 4.470 -0.000 0.000 0.280 68 S C -1.579 173.311 174.600 0.483 0.000 1.111 68 S CA -0.661 57.653 58.200 0.191 0.000 0.887 68 S CB 1.112 64.361 63.200 0.082 0.000 1.095 68 S HN 0.736 nan 8.310 nan 0.000 0.476 69 F N -0.944 119.141 119.950 0.225 0.000 2.773 69 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 69 F C -0.870 174.959 175.800 0.049 0.000 1.160 69 F CA -1.013 57.124 58.000 0.228 0.000 0.920 69 F CB 0.885 40.036 39.000 0.253 0.000 1.323 69 F HN 0.504 nan 8.300 nan 0.000 0.457 70 S N 1.099 116.971 115.700 0.287 0.000 2.547 70 S HA 0.895 5.365 4.470 -0.000 0.000 0.281 70 S C -1.290 173.380 174.600 0.117 0.000 1.118 70 S CA -0.591 57.627 58.200 0.031 0.000 0.947 70 S CB 1.925 65.124 63.200 -0.002 0.000 1.053 70 S HN 1.351 nan 8.310 nan 0.000 0.482 71 F N -0.611 119.351 119.950 0.020 0.000 2.706 71 F HA 0.908 5.435 4.527 -0.000 0.000 0.328 71 F C -0.658 175.153 175.800 0.018 0.000 1.123 71 F CA -1.061 56.926 58.000 -0.022 0.000 0.978 71 F CB 1.217 40.159 39.000 -0.097 0.000 1.404 71 F HN 0.790 nan 8.300 nan 0.000 0.497 72 E N 1.408 121.853 120.200 0.408 0.000 2.343 72 E HA 0.420 4.770 4.350 -0.000 0.000 0.286 72 E C -2.060 174.698 176.600 0.263 0.000 0.915 72 E CA -0.723 55.842 56.400 0.275 0.000 0.784 72 E CB 1.927 31.701 29.700 0.123 0.000 1.251 72 E HN 0.815 nan 8.360 nan 0.000 0.407 73 M N 3.550 123.301 119.600 0.253 0.000 2.364 73 M HA 0.442 4.922 4.480 -0.000 0.000 0.334 73 M C -0.679 175.654 176.300 0.055 0.000 1.107 73 M CA -0.683 54.689 55.300 0.121 0.000 0.988 73 M CB 2.133 34.838 32.600 0.174 0.000 1.673 73 M HN 0.284 nan 8.290 nan 0.000 0.441 74 K N 2.034 122.425 120.400 -0.015 0.000 2.507 74 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 74 K C -1.433 175.151 176.600 -0.026 0.000 0.943 74 K CA -0.694 55.589 56.287 -0.007 0.000 0.794 74 K CB 1.600 34.102 32.500 0.003 0.000 1.188 74 K HN 0.530 nan 8.250 nan 0.000 0.428 75 D N 3.130 123.528 120.400 -0.003 0.000 2.364 75 D HA 0.175 4.815 4.640 -0.000 0.000 0.236 75 D C 0.476 176.785 176.300 0.016 0.000 1.221 75 D CA 0.395 54.400 54.000 0.009 0.000 0.891 75 D CB 0.494 41.306 40.800 0.021 0.000 1.190 75 D HN 0.571 nan 8.370 nan 0.000 0.449 76 I N -3.627 116.968 120.570 0.042 0.000 3.195 76 I HA 0.454 4.624 4.170 -0.000 0.000 0.313 76 I C -0.830 175.339 176.117 0.087 0.000 1.237 76 I CA -1.244 60.094 61.300 0.063 0.000 0.963 76 I CB 2.383 40.431 38.000 0.080 0.000 1.278 76 I HN -0.006 nan 8.210 nan 0.000 0.460 77 K N 1.318 121.764 120.400 0.076 0.000 2.143 77 K HA 0.364 4.684 4.320 -0.000 0.000 0.272 77 K C -0.970 175.652 176.600 0.037 0.000 1.001 77 K CA -0.323 55.983 56.287 0.031 0.000 0.915 77 K CB 1.100 33.605 32.500 0.009 0.000 1.047 77 K HN 0.732 nan 8.250 nan 0.000 0.458 78 D N 2.438 122.725 120.400 -0.189 0.000 2.535 78 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 78 D C -0.809 175.354 176.300 -0.229 0.000 1.238 78 D CA -0.127 53.757 54.000 -0.193 0.000 0.824 78 D CB -0.012 40.646 40.800 -0.238 0.000 1.045 78 D HN 0.341 nan 8.370 nan 0.000 0.500 79 Y N 1.050 121.352 120.300 0.002 0.000 2.314 79 Y HA 0.260 4.810 4.550 -0.000 0.000 0.334 79 Y C 1.070 176.979 175.900 0.014 0.000 1.266 79 Y CA -0.527 57.575 58.100 0.003 0.000 1.391 79 Y CB 0.427 38.885 38.460 -0.004 0.000 1.306 79 Y HN -0.228 nan 8.280 nan 0.000 0.558 80 D N 2.190 122.705 120.400 0.191 0.000 2.389 80 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 80 D C -2.557 173.828 176.300 0.141 0.000 1.128 80 D CA -1.313 52.776 54.000 0.147 0.000 0.884 80 D CB 0.647 41.539 40.800 0.154 0.000 1.194 80 D HN 0.163 nan 8.370 nan 0.000 0.441 81 P HA 0.251 nan 4.420 nan 0.000 0.268 81 P C -1.377 176.007 177.300 0.139 0.000 1.485 81 P CA 0.086 63.245 63.100 0.098 0.000 1.102 81 P CB 0.566 32.313 31.700 0.079 0.000 1.501 82 A N 2.400 125.292 122.820 0.120 0.000 2.569 82 A HA 0.482 4.802 4.320 -0.000 0.000 0.290 82 A C 0.167 177.878 177.584 0.212 0.000 1.136 82 A CA -0.451 51.682 52.037 0.159 0.000 0.710 82 A CB 1.169 20.198 19.000 0.049 0.000 1.303 82 A HN 0.246 nan 8.150 nan 0.000 0.413 83 D N -0.414 120.127 120.400 0.235 0.000 2.417 83 D HA 0.398 5.038 4.640 -0.000 0.000 0.207 83 D C 0.783 177.188 176.300 0.176 0.000 1.075 83 D CA 1.500 55.593 54.000 0.155 0.000 0.851 83 D CB 1.140 41.965 40.800 0.043 0.000 0.976 83 D HN 1.218 nan 8.370 nan 0.000 0.505 84 G N 0.698 109.633 108.800 0.226 0.000 2.331 84 G HA2 0.014 3.974 3.960 -0.000 0.000 0.402 84 G HA3 0.014 3.974 3.960 -0.000 0.000 0.402 84 G C -1.442 173.376 174.900 -0.137 0.000 1.275 84 G CA -0.895 44.288 45.100 0.138 0.000 1.003 84 G HN 0.057 nan 8.290 nan 0.000 0.500 85 I N 0.217 120.752 120.570 -0.058 0.000 2.730 85 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 85 I C -0.368 175.780 176.117 0.052 0.000 1.089 85 I CA -0.993 60.235 61.300 -0.119 0.000 1.041 85 I CB 2.319 40.160 38.000 -0.265 0.000 1.235 85 I HN 0.693 nan 8.210 nan 0.000 0.423 86 I N 4.657 125.253 120.570 0.043 0.000 2.499 86 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 86 I C -1.528 174.752 176.117 0.272 0.000 1.048 86 I CA -0.663 60.709 61.300 0.120 0.000 1.062 86 I CB 1.913 39.860 38.000 -0.088 0.000 1.238 86 I HN 0.489 nan 8.210 nan 0.000 0.426 87 F N 9.934 130.037 119.950 0.254 0.000 2.424 87 F HA 0.571 5.098 4.527 -0.000 0.000 0.356 87 F C -1.128 174.746 175.800 0.124 0.000 1.110 87 F CA -0.584 57.452 58.000 0.061 0.000 1.161 87 F CB 0.531 39.647 39.000 0.194 0.000 1.115 87 F HN 0.347 nan 8.300 nan 0.000 0.507 88 F N 5.420 124.812 119.950 -0.930 0.000 2.664 88 F HA 0.850 5.377 4.527 -0.000 0.000 0.329 88 F C -1.786 173.529 175.800 -0.808 0.000 1.090 88 F CA -2.264 55.328 58.000 -0.680 0.000 0.978 88 F CB 1.031 39.789 39.000 -0.403 0.000 1.378 88 F HN 0.219 nan 8.300 nan 0.000 0.495 89 I N 1.653 121.919 120.570 -0.507 0.000 2.499 89 I HA 0.786 4.956 4.170 -0.000 0.000 0.288 89 I C -0.659 175.296 176.117 -0.270 0.000 1.048 89 I CA -0.917 59.950 61.300 -0.722 0.000 1.062 89 I CB 1.611 39.136 38.000 -0.790 0.000 1.238 89 I HN 1.042 nan 8.210 nan 0.000 0.426 90 A N 6.495 129.140 122.820 -0.291 0.000 2.602 90 A HA 0.894 5.214 4.320 -0.000 0.000 0.290 90 A C -2.982 174.491 177.584 -0.186 0.000 1.114 90 A CA -1.707 50.258 52.037 -0.120 0.000 0.683 90 A CB 1.571 20.634 19.000 0.105 0.000 1.281 90 A HN 0.375 nan 8.150 nan 0.000 0.416 91 P HA 0.024 nan 4.420 nan 0.000 0.266 91 P C 0.529 177.762 177.300 -0.112 0.000 1.193 91 P CA 0.456 63.448 63.100 -0.180 0.000 0.770 91 P CB 0.373 31.949 31.700 -0.208 0.000 0.836 92 E N 1.912 122.059 120.200 -0.089 0.000 2.401 92 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 92 E C 0.535 177.101 176.600 -0.058 0.000 1.023 92 E CA 0.968 57.325 56.400 -0.071 0.000 0.859 92 E CB -0.506 29.158 29.700 -0.059 0.000 0.780 92 E HN 0.458 nan 8.360 nan 0.000 0.523 93 D N 1.107 121.478 120.400 -0.049 0.000 2.342 93 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 93 D C 0.266 176.551 176.300 -0.025 0.000 1.101 93 D CA -0.126 53.853 54.000 -0.034 0.000 0.837 93 D CB -0.082 40.704 40.800 -0.023 0.000 0.938 93 D HN -0.040 nan 8.370 nan 0.000 0.508 94 T N 0.645 115.183 114.554 -0.027 0.000 2.934 94 T HA 0.078 4.428 4.350 -0.000 0.000 0.306 94 T C -0.259 174.441 174.700 -0.001 0.000 1.042 94 T CA 0.302 62.401 62.100 -0.002 0.000 1.145 94 T CB 0.565 69.455 68.868 0.036 0.000 0.982 94 T HN 0.097 nan 8.240 nan 0.000 0.544 95 Q N 2.986 122.782 119.800 -0.007 0.000 2.501 95 Q HA 0.405 4.745 4.340 -0.000 0.000 0.288 95 Q C -0.353 175.619 176.000 -0.046 0.000 1.051 95 Q CA -0.841 54.950 55.803 -0.020 0.000 0.788 95 Q CB 1.796 30.522 28.738 -0.020 0.000 1.469 95 Q HN 0.716 nan 8.270 nan 0.000 0.416 96 I N 3.032 123.566 120.570 -0.060 0.000 2.662 96 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 96 I C -1.875 174.195 176.117 -0.079 0.000 1.161 96 I CA -1.139 60.103 61.300 -0.096 0.000 1.415 96 I CB 0.001 37.948 38.000 -0.087 0.000 1.385 96 I HN 0.157 nan 8.210 nan 0.000 0.552 97 P HA -0.081 nan 4.420 nan 0.000 0.261 97 P C -0.394 176.877 177.300 -0.048 0.000 1.165 97 P CA 0.034 63.096 63.100 -0.063 0.000 0.759 97 P CB 0.405 32.059 31.700 -0.076 0.000 0.772 98 A N 3.992 126.794 122.820 -0.031 0.000 2.540 98 A HA 0.395 4.715 4.320 -0.000 0.000 0.239 98 A C 1.517 179.086 177.584 -0.024 0.000 1.061 98 A CA 0.490 52.512 52.037 -0.024 0.000 0.758 98 A CB -0.999 17.992 19.000 -0.015 0.000 0.991 98 A HN 0.937 nan 8.150 nan 0.000 0.502 99 G N 1.656 110.442 108.800 -0.024 0.000 2.305 99 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.287 99 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.287 99 G C 0.490 175.374 174.900 -0.025 0.000 1.036 99 G CA 0.757 45.845 45.100 -0.021 0.000 0.887 99 G HN 1.789 nan 8.290 nan 0.000 0.505 100 S N -0.848 114.830 115.700 -0.038 0.000 2.560 100 S HA 0.377 4.847 4.470 -0.000 0.000 0.284 100 S C 1.798 176.375 174.600 -0.039 0.000 1.327 100 S CA 0.131 58.302 58.200 -0.048 0.000 1.055 100 S CB 0.186 63.341 63.200 -0.075 0.000 0.868 100 S HN 1.096 nan 8.310 nan 0.000 0.506 101 I N 2.170 122.721 120.570 -0.031 0.000 3.956 101 I HA 0.421 4.591 4.170 -0.000 0.000 0.333 101 I C 1.244 177.340 176.117 -0.035 0.000 1.302 101 I CA -0.042 61.244 61.300 -0.023 0.000 1.122 101 I CB -1.006 36.994 38.000 0.000 0.000 1.013 101 I HN 0.849 nan 8.210 nan 0.000 0.405 102 G N 2.188 110.955 108.800 -0.056 0.000 2.629 102 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.313 102 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.313 102 G C 0.852 175.720 174.900 -0.052 0.000 1.217 102 G CA 0.723 45.777 45.100 -0.076 0.000 0.994 102 G HN 1.414 nan 8.290 nan 0.000 0.549 103 G N -0.973 107.795 108.800 -0.054 0.000 2.634 103 G HA2 0.120 4.080 3.960 -0.000 0.000 0.309 103 G HA3 0.120 4.080 3.960 -0.000 0.000 0.309 103 G C 1.894 176.797 174.900 0.005 0.000 1.265 103 G CA 2.308 47.385 45.100 -0.038 0.000 0.998 103 G HN 2.444 nan 8.290 nan 0.000 0.551 104 G N -0.422 108.445 108.800 0.111 0.000 2.708 104 G HA2 0.203 4.163 3.960 -0.000 0.000 0.210 104 G HA3 0.203 4.163 3.960 -0.000 0.000 0.210 104 G C 1.776 176.723 174.900 0.079 0.000 1.141 104 G CA 2.160 47.395 45.100 0.223 0.000 0.788 104 G HN 1.813 nan 8.290 nan 0.000 0.531 105 T N -1.316 113.230 114.554 -0.014 0.000 3.055 105 T HA 0.109 4.459 4.350 -0.000 0.000 0.265 105 T C 1.557 176.109 174.700 -0.247 0.000 1.111 105 T CA 0.451 62.436 62.100 -0.191 0.000 1.118 105 T CB -0.233 68.552 68.868 -0.139 0.000 0.909 105 T HN 0.433 nan 8.240 nan 0.000 0.501 106 L N 0.337 121.444 121.223 -0.194 0.000 4.179 106 L HA -0.240 4.100 4.340 -0.000 0.000 0.418 106 L C 1.465 178.125 176.870 -0.350 0.000 1.168 106 L CA 0.374 55.062 54.840 -0.254 0.000 0.972 106 L CB -2.362 39.542 42.059 -0.258 0.000 2.005 106 L HN 0.690 nan 8.230 nan 0.000 0.935 107 G N -0.878 107.736 108.800 -0.310 0.000 2.168 107 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 107 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 107 G C 0.553 175.163 174.900 -0.482 0.000 0.977 107 G CA 0.780 45.676 45.100 -0.339 0.000 0.659 107 G HN 1.124 nan 8.290 nan 0.000 0.533 108 V N -2.435 117.111 119.914 -0.614 0.000 3.502 108 V HA 0.671 4.791 4.120 -0.000 0.000 0.288 108 V C 0.835 176.612 176.094 -0.529 0.000 1.461 108 V CA 1.200 63.006 62.300 -0.823 0.000 1.029 108 V CB 0.286 31.165 31.823 -1.572 0.000 0.843 108 V HN 1.396 nan 8.190 nan 0.000 0.438 109 S N 0.913 116.417 115.700 -0.327 0.000 2.745 109 S HA 0.710 5.180 4.470 -0.000 0.000 0.306 109 S C -0.665 173.881 174.600 -0.090 0.000 1.137 109 S CA -0.069 58.064 58.200 -0.111 0.000 0.900 109 S CB 2.037 65.189 63.200 -0.080 0.000 1.176 109 S HN 0.528 nan 8.310 nan 0.000 0.520 110 D N -0.130 120.249 120.400 -0.034 0.000 2.511 110 D HA 0.346 4.986 4.640 -0.000 0.000 0.276 110 D C 1.075 177.383 176.300 0.014 0.000 1.220 110 D CA -0.451 53.542 54.000 -0.012 0.000 1.077 110 D CB -0.813 39.993 40.800 0.009 0.000 1.126 110 D HN 0.408 nan 8.370 nan 0.000 0.583 111 T N -0.847 113.736 114.554 0.049 0.000 2.803 111 T HA -0.103 4.246 4.350 -0.000 0.000 0.269 111 T C 1.384 176.205 174.700 0.202 0.000 1.052 111 T CA 1.027 63.193 62.100 0.110 0.000 1.136 111 T CB -0.116 68.795 68.868 0.072 0.000 0.864 111 T HN 0.309 nan 8.240 nan 0.000 0.467 112 K N 0.378 120.864 120.400 0.144 0.000 2.432 112 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 112 K C 1.707 178.434 176.600 0.212 0.000 1.038 112 K CA 0.706 57.108 56.287 0.191 0.000 0.986 112 K CB -0.212 32.347 32.500 0.098 0.000 0.782 112 K HN 0.498 nan 8.250 nan 0.000 0.485 113 G N 0.675 109.477 108.800 0.002 0.000 2.141 113 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 113 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 113 G C 0.191 175.023 174.900 -0.113 0.000 0.984 113 G CA 0.169 45.071 45.100 -0.330 0.000 0.660 113 G HN 0.560 nan 8.290 nan 0.000 0.525 114 A N -0.583 122.227 122.820 -0.017 0.000 2.282 114 A HA 1.062 5.382 4.320 -0.000 0.000 0.319 114 A C 0.744 178.379 177.584 0.084 0.000 1.121 114 A CA 0.488 52.535 52.037 0.017 0.000 0.836 114 A CB 1.668 20.668 19.000 0.001 0.000 1.146 114 A HN 2.049 nan 8.150 nan 0.000 0.494 115 G N -1.051 107.816 108.800 0.112 0.000 2.488 115 G HA2 0.462 4.422 3.960 -0.000 0.000 0.301 115 G HA3 0.462 4.422 3.960 -0.000 0.000 0.301 115 G C -1.577 173.415 174.900 0.153 0.000 1.339 115 G CA -0.609 44.627 45.100 0.228 0.000 0.803 115 G HN 0.985 nan 8.290 nan 0.000 0.482 116 H N -0.109 119.047 119.070 0.144 0.000 2.697 116 H HA 0.614 5.170 4.556 -0.000 0.000 0.270 116 H C -0.751 174.655 175.328 0.129 0.000 1.188 116 H CA -0.889 55.176 56.048 0.028 0.000 1.322 116 H CB 0.136 29.919 29.762 0.035 0.000 1.405 116 H HN 0.578 nan 8.280 nan 0.000 0.502 117 F N 1.569 121.593 119.950 0.125 0.000 2.900 117 F HA 0.538 5.065 4.527 -0.000 0.000 0.321 117 F C -2.501 173.304 175.800 0.007 0.000 1.160 117 F CA -1.056 56.957 58.000 0.022 0.000 0.890 117 F CB 0.624 39.632 39.000 0.013 0.000 1.334 117 F HN -0.019 nan 8.300 nan 0.000 0.459 118 V N 0.865 120.823 119.914 0.072 0.000 2.709 118 V HA 0.975 5.095 4.120 -0.000 0.000 0.308 118 V C -0.148 176.074 176.094 0.213 0.000 1.062 118 V CA 0.017 62.319 62.300 0.003 0.000 0.901 118 V CB 1.387 33.178 31.823 -0.053 0.000 1.003 118 V HN 1.433 nan 8.190 nan 0.000 0.425 119 G N 2.171 111.115 108.800 0.240 0.000 2.576 119 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 119 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 119 G C -2.035 172.998 174.900 0.221 0.000 1.442 119 G CA -0.490 44.750 45.100 0.232 0.000 0.792 119 G HN 0.559 nan 8.290 nan 0.000 0.491 120 V N 1.169 121.248 119.914 0.275 0.000 2.357 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 120 V C 0.029 176.080 176.094 -0.071 0.000 1.018 120 V CA -0.692 61.696 62.300 0.145 0.000 0.841 120 V CB 0.911 32.926 31.823 0.322 0.000 0.991 120 V HN 0.927 nan 8.190 nan 0.000 0.437 121 E N 3.905 123.935 120.200 -0.282 0.000 2.222 121 E HA 0.672 5.022 4.350 -0.000 0.000 0.272 121 E C -1.574 174.545 176.600 -0.803 0.000 0.982 121 E CA -0.729 55.460 56.400 -0.352 0.000 0.842 121 E CB 1.691 31.300 29.700 -0.150 0.000 1.144 121 E HN 0.424 nan 8.360 nan 0.000 0.397 122 F N 1.379 121.266 119.950 -0.104 0.000 2.451 122 F HA 0.230 4.757 4.527 -0.000 0.000 0.367 122 F C -0.311 175.484 175.800 -0.009 0.000 1.100 122 F CA -0.924 56.999 58.000 -0.128 0.000 1.171 122 F CB 1.133 39.959 39.000 -0.289 0.000 1.405 122 F HN 0.424 nan 8.300 nan 0.000 0.482 123 D N 1.654 122.026 120.400 -0.046 0.000 2.295 123 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 123 D C 0.838 177.191 176.300 0.088 0.000 1.154 123 D CA 0.230 54.175 54.000 -0.090 0.000 0.857 123 D CB 1.506 41.983 40.800 -0.539 0.000 1.117 123 D HN 0.535 nan 8.370 nan 0.000 0.468 124 T N 1.066 115.738 114.554 0.196 0.000 3.215 124 T HA 0.203 4.553 4.350 -0.000 0.000 0.271 124 T C -0.205 174.654 174.700 0.265 0.000 1.012 124 T CA -0.526 61.708 62.100 0.224 0.000 0.899 124 T CB -0.350 68.655 68.868 0.227 0.000 1.089 124 T HN 0.333 nan 8.240 nan 0.000 0.552 125 Y N 0.510 120.893 120.300 0.139 0.000 2.482 125 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 125 Y C -1.014 174.988 175.900 0.170 0.000 1.091 125 Y CA -1.122 57.059 58.100 0.134 0.000 1.027 125 Y CB 2.092 40.620 38.460 0.113 0.000 1.306 125 Y HN 0.036 nan 8.280 nan 0.000 0.446 126 S N 4.630 120.035 115.700 -0.492 0.000 2.409 126 S HA 0.329 4.799 4.470 -0.000 0.000 0.308 126 S C -1.057 173.485 174.600 -0.096 0.000 1.080 126 S CA -0.475 57.617 58.200 -0.180 0.000 1.081 126 S CB -0.850 62.238 63.200 -0.188 0.000 1.009 126 S HN 0.640 nan 8.310 nan 0.000 0.502 127 N N 2.663 121.490 118.700 0.212 0.000 2.415 127 N HA 0.131 4.871 4.740 -0.000 0.000 0.246 127 N C 1.196 176.735 175.510 0.049 0.000 1.078 127 N CA -0.211 52.967 53.050 0.212 0.000 0.942 127 N CB 1.347 39.988 38.487 0.257 0.000 1.140 127 N HN 0.610 nan 8.380 nan 0.000 0.501 128 S N 1.758 117.457 115.700 -0.003 0.000 2.419 128 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 128 S C 1.504 176.055 174.600 -0.081 0.000 1.016 128 S CA 0.777 58.959 58.200 -0.031 0.000 0.974 128 S CB -0.196 62.988 63.200 -0.027 0.000 0.786 128 S HN 0.699 nan 8.310 nan 0.000 0.492 129 E N 0.515 120.584 120.200 -0.217 0.000 2.338 129 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 129 E C 0.207 176.638 176.600 -0.282 0.000 1.007 129 E CA 0.874 57.076 56.400 -0.330 0.000 0.849 129 E CB -0.470 28.901 29.700 -0.549 0.000 0.774 129 E HN 0.768 nan 8.360 nan 0.000 0.506 130 Y N 0.850 121.184 120.300 0.057 0.000 2.696 130 Y HA 0.312 4.862 4.550 -0.000 0.000 0.260 130 Y C 0.035 175.962 175.900 0.045 0.000 1.165 130 Y CA -1.389 56.744 58.100 0.055 0.000 1.189 130 Y CB -0.228 38.277 38.460 0.075 0.000 1.180 130 Y HN -0.101 nan 8.280 nan 0.000 0.538 131 N N 1.134 119.906 118.700 0.119 0.000 2.721 131 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 131 N C -0.903 174.634 175.510 0.045 0.000 1.072 131 N CA 1.061 54.150 53.050 0.064 0.000 0.710 131 N CB -0.720 37.800 38.487 0.055 0.000 0.993 131 N HN 0.413 nan 8.380 nan 0.000 0.547 132 D N 0.623 121.063 120.400 0.067 0.000 2.382 132 D HA 0.202 4.841 4.640 -0.000 0.000 0.240 132 D C -1.646 174.592 176.300 -0.102 0.000 1.146 132 D CA -0.546 53.459 54.000 0.008 0.000 0.897 132 D CB 0.517 41.400 40.800 0.139 0.000 1.197 132 D HN 0.124 nan 8.370 nan 0.000 0.432 133 P HA 0.102 nan 4.420 nan 0.000 0.273 133 P C -1.830 175.409 177.300 -0.101 0.000 1.250 133 P CA -0.820 62.157 63.100 -0.204 0.000 0.793 133 P CB 0.169 31.678 31.700 -0.318 0.000 1.011 134 P HA -0.037 nan 4.420 nan 0.000 0.233 134 P C 0.124 177.421 177.300 -0.005 0.000 1.167 134 P CA 1.101 64.181 63.100 -0.033 0.000 0.770 134 P CB 0.045 31.730 31.700 -0.026 0.000 0.837 135 T N -3.909 110.671 114.554 0.044 0.000 2.858 135 T HA 0.366 4.716 4.350 -0.000 0.000 0.285 135 T C -0.271 174.576 174.700 0.244 0.000 1.052 135 T CA -0.851 61.306 62.100 0.095 0.000 1.009 135 T CB 0.800 69.714 68.868 0.077 0.000 1.241 135 T HN -0.278 nan 8.240 nan 0.000 0.542 136 D N 1.805 122.333 120.400 0.212 0.000 2.390 136 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 136 D C 0.309 176.892 176.300 0.473 0.000 1.189 136 D CA 0.839 55.013 54.000 0.290 0.000 0.887 136 D CB 0.118 41.001 40.800 0.139 0.000 1.198 136 D HN 0.864 nan 8.370 nan 0.000 0.444 137 H N -3.243 116.072 119.070 0.407 0.000 2.969 137 H HA 0.371 4.927 4.556 -0.000 0.000 0.304 137 H C -1.706 173.772 175.328 0.249 0.000 1.400 137 H CA -0.890 55.378 56.048 0.366 0.000 1.182 137 H CB -0.161 29.717 29.762 0.194 0.000 1.865 137 H HN 0.088 nan 8.280 nan 0.000 0.512 138 V N 0.770 120.774 119.914 0.151 0.000 2.483 138 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 138 V C 0.658 176.739 176.094 -0.022 0.000 1.035 138 V CA 0.231 62.411 62.300 -0.200 0.000 0.896 138 V CB 1.337 32.988 31.823 -0.287 0.000 0.986 138 V HN 1.016 nan 8.190 nan 0.000 0.447 139 G N 3.952 112.691 108.800 -0.101 0.000 2.612 139 G HA2 0.681 4.641 3.960 -0.000 0.000 0.298 139 G HA3 0.681 4.641 3.960 -0.000 0.000 0.298 139 G C -1.380 173.518 174.900 -0.003 0.000 1.336 139 G CA -0.616 44.506 45.100 0.036 0.000 0.953 139 G HN 0.407 nan 8.290 nan 0.000 0.482 140 I N 1.864 122.459 120.570 0.042 0.000 2.321 140 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 140 I C -0.948 175.204 176.117 0.058 0.000 0.998 140 I CA -0.743 60.593 61.300 0.059 0.000 1.227 140 I CB 1.345 39.384 38.000 0.064 0.000 1.368 140 I HN 0.292 nan 8.210 nan 0.000 0.466 141 D N 6.107 126.555 120.400 0.079 0.000 2.308 141 D HA 0.412 5.052 4.640 -0.000 0.000 0.242 141 D C -0.390 175.869 176.300 -0.069 0.000 1.059 141 D CA -0.204 53.833 54.000 0.061 0.000 0.830 141 D CB 2.707 43.642 40.800 0.225 0.000 1.161 141 D HN 0.063 nan 8.370 nan 0.000 0.494 142 V N 3.905 123.719 119.914 -0.166 0.000 2.305 142 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 142 V C 0.170 176.025 176.094 -0.399 0.000 1.020 142 V CA -0.815 61.328 62.300 -0.261 0.000 0.811 142 V CB 0.588 32.332 31.823 -0.133 0.000 1.031 142 V HN 0.555 nan 8.190 nan 0.000 0.439 143 N N 1.702 119.931 118.700 -0.785 0.000 2.753 143 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 143 N C 0.030 175.264 175.510 -0.460 0.000 1.097 143 N CA 1.619 54.243 53.050 -0.710 0.000 0.786 143 N CB -0.726 37.564 38.487 -0.329 0.000 1.137 143 N HN 0.814 nan 8.380 nan 0.000 0.566 144 S N -1.412 114.056 115.700 -0.387 0.000 2.558 144 S HA 0.422 4.892 4.470 -0.000 0.000 0.277 144 S C 0.573 175.222 174.600 0.082 0.000 1.143 144 S CA -0.182 57.986 58.200 -0.054 0.000 0.865 144 S CB 1.260 64.420 63.200 -0.067 0.000 1.102 144 S HN 0.275 nan 8.310 nan 0.000 0.454 145 V N 0.181 120.102 119.914 0.012 0.000 3.573 145 V HA 0.350 4.470 4.120 -0.000 0.000 0.270 145 V C 0.632 176.725 176.094 -0.003 0.000 1.221 145 V CA 0.857 63.135 62.300 -0.037 0.000 1.163 145 V CB -0.433 31.226 31.823 -0.274 0.000 0.847 145 V HN 0.755 nan 8.190 nan 0.000 0.468 146 D N 2.116 122.525 120.400 0.015 0.000 2.563 146 D HA 0.175 4.815 4.640 -0.000 0.000 0.222 146 D C 0.254 176.588 176.300 0.056 0.000 1.145 146 D CA 0.169 54.218 54.000 0.082 0.000 1.001 146 D CB 0.071 40.926 40.800 0.092 0.000 1.049 146 D HN 0.438 nan 8.370 nan 0.000 0.515 147 S N 1.090 116.835 115.700 0.074 0.000 2.711 147 S HA -0.084 4.386 4.470 -0.000 0.000 0.320 147 S C 1.858 176.479 174.600 0.036 0.000 1.240 147 S CA -0.497 57.740 58.200 0.062 0.000 1.034 147 S CB 1.312 64.569 63.200 0.095 0.000 0.741 147 S HN 0.332 nan 8.310 nan 0.000 0.496 148 V N 2.997 122.925 119.914 0.023 0.000 2.626 148 V HA 0.008 4.128 4.120 -0.000 0.000 0.252 148 V C 1.018 177.125 176.094 0.022 0.000 1.067 148 V CA 1.571 63.879 62.300 0.013 0.000 1.081 148 V CB -0.494 31.332 31.823 0.005 0.000 0.686 148 V HN 0.784 nan 8.190 nan 0.000 0.468 149 K N -0.450 119.970 120.400 0.033 0.000 2.562 149 K HA 0.476 4.796 4.320 -0.000 0.000 0.267 149 K C -1.067 175.564 176.600 0.051 0.000 0.938 149 K CA -0.209 56.099 56.287 0.035 0.000 0.840 149 K CB 2.332 34.853 32.500 0.035 0.000 1.390 149 K HN 0.191 nan 8.250 nan 0.000 0.428 150 T N -1.419 113.165 114.554 0.049 0.000 2.864 150 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 150 T C -1.538 173.212 174.700 0.082 0.000 1.166 150 T CA -0.789 61.361 62.100 0.084 0.000 1.007 150 T CB 1.699 70.602 68.868 0.057 0.000 1.219 150 T HN 0.323 nan 8.240 nan 0.000 0.506 151 V N 1.786 121.779 119.914 0.131 0.000 2.760 151 V HA 0.646 4.766 4.120 -0.000 0.000 0.309 151 V C -2.882 173.343 176.094 0.217 0.000 1.077 151 V CA -2.427 59.954 62.300 0.136 0.000 0.910 151 V CB 2.148 34.042 31.823 0.117 0.000 1.008 151 V HN 0.882 nan 8.190 nan 0.000 0.424 152 P HA 0.171 nan 4.420 nan 0.000 0.264 152 P C -1.478 176.030 177.300 0.347 0.000 1.193 152 P CA 0.585 63.827 63.100 0.236 0.000 0.763 152 P CB 0.221 32.008 31.700 0.146 0.000 0.810 153 W N 3.751 125.143 121.300 0.153 0.000 3.039 153 W HA 0.570 5.230 4.660 -0.000 0.000 0.354 153 W C -1.687 174.916 176.519 0.141 0.000 1.206 153 W CA -0.493 56.943 57.345 0.152 0.000 1.134 153 W CB 1.454 31.029 29.460 0.191 0.000 1.493 153 W HN 0.176 nan 8.180 nan 0.000 0.591 154 N N 1.332 119.521 118.700 -0.852 0.000 2.478 154 N HA 0.331 5.071 4.740 -0.000 0.000 0.291 154 N C -1.999 172.734 175.510 -1.295 0.000 1.090 154 N CA -0.323 52.281 53.050 -0.744 0.000 0.911 154 N CB 2.166 40.432 38.487 -0.369 0.000 1.546 154 N HN 0.309 nan 8.380 nan 0.000 0.500 155 S N 2.777 117.938 115.700 -0.897 0.000 2.411 155 S HA 0.391 4.861 4.470 -0.000 0.000 0.294 155 S C -0.583 173.861 174.600 -0.260 0.000 1.115 155 S CA -0.532 57.288 58.200 -0.634 0.000 1.071 155 S CB -0.048 63.052 63.200 -0.166 0.000 0.967 155 S HN 0.343 nan 8.310 nan 0.000 0.488 156 V N 5.331 125.130 119.914 -0.191 0.000 2.406 156 V HA 0.288 4.407 4.120 -0.000 0.000 0.272 156 V C 0.827 176.908 176.094 -0.022 0.000 1.043 156 V CA -0.646 61.599 62.300 -0.091 0.000 0.915 156 V CB 1.273 33.050 31.823 -0.077 0.000 0.988 156 V HN 0.903 nan 8.190 nan 0.000 0.466 157 S N 4.291 119.984 115.700 -0.012 0.000 2.555 157 S HA 0.353 4.823 4.470 -0.000 0.000 0.293 157 S C 1.388 175.996 174.600 0.013 0.000 1.248 157 S CA 0.824 59.030 58.200 0.009 0.000 1.096 157 S CB -0.419 62.785 63.200 0.005 0.000 0.881 157 S HN 1.784 nan 8.310 nan 0.000 0.498 158 G N 3.107 111.923 108.800 0.027 0.000 2.199 158 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 158 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 158 G C 0.263 175.177 174.900 0.024 0.000 0.982 158 G CA 0.082 45.197 45.100 0.025 0.000 0.632 158 G HN 1.445 nan 8.290 nan 0.000 0.529 159 A N 0.155 122.988 122.820 0.022 0.000 2.401 159 A HA 0.658 4.977 4.320 -0.000 0.000 0.259 159 A C 0.566 178.151 177.584 0.001 0.000 1.103 159 A CA 0.254 52.296 52.037 0.008 0.000 0.789 159 A CB 0.979 19.978 19.000 -0.001 0.000 1.035 159 A HN 1.123 nan 8.150 nan 0.000 0.491 160 V N 3.998 123.897 119.914 -0.025 0.000 2.432 160 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 160 V C 0.167 176.172 176.094 -0.147 0.000 1.046 160 V CA -0.186 62.074 62.300 -0.067 0.000 0.945 160 V CB 0.908 32.707 31.823 -0.040 0.000 0.992 160 V HN 0.596 nan 8.190 nan 0.000 0.471 161 V N 5.898 125.605 119.914 -0.345 0.000 2.547 161 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 161 V C 0.074 175.848 176.094 -0.535 0.000 1.040 161 V CA -0.928 61.079 62.300 -0.488 0.000 0.913 161 V CB 1.839 33.139 31.823 -0.871 0.000 0.992 161 V HN 0.799 nan 8.190 nan 0.000 0.449 162 K N 2.795 122.986 120.400 -0.347 0.000 2.221 162 K HA 0.814 5.134 4.320 -0.000 0.000 0.258 162 K C -1.478 174.912 176.600 -0.351 0.000 0.944 162 K CA -0.599 55.510 56.287 -0.298 0.000 0.823 162 K CB 2.315 34.720 32.500 -0.159 0.000 1.113 162 K HN 0.444 nan 8.250 nan 0.000 0.431 163 V N 1.519 121.133 119.914 -0.501 0.000 2.789 163 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 163 V C -0.692 175.105 176.094 -0.496 0.000 1.073 163 V CA -0.778 61.179 62.300 -0.571 0.000 0.921 163 V CB 2.333 33.551 31.823 -1.008 0.000 1.009 163 V HN 0.788 nan 8.190 nan 0.000 0.426 164 T N 2.950 117.352 114.554 -0.253 0.000 2.879 164 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 164 T C -0.866 173.820 174.700 -0.023 0.000 0.993 164 T CA -0.391 61.638 62.100 -0.119 0.000 0.975 164 T CB 1.697 70.527 68.868 -0.062 0.000 0.981 164 T HN 0.382 nan 8.240 nan 0.000 0.439 165 V N 4.810 124.762 119.914 0.063 0.000 2.540 165 V HA 0.588 4.708 4.120 -0.000 0.000 0.302 165 V C -0.492 175.695 176.094 0.155 0.000 1.035 165 V CA -0.790 61.612 62.300 0.170 0.000 0.873 165 V CB 1.723 33.749 31.823 0.338 0.000 0.992 165 V HN 0.799 nan 8.190 nan 0.000 0.428 166 I N 4.833 125.437 120.570 0.056 0.000 2.418 166 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 166 I C -1.419 174.596 176.117 -0.171 0.000 1.008 166 I CA -0.710 60.551 61.300 -0.065 0.000 1.104 166 I CB 1.735 39.698 38.000 -0.062 0.000 1.264 166 I HN 0.609 nan 8.210 nan 0.000 0.438 167 Y N 5.759 125.685 120.300 -0.623 0.000 2.334 167 Y HA 0.363 4.912 4.550 -0.000 0.000 0.336 167 Y C -0.577 175.105 175.900 -0.363 0.000 0.960 167 Y CA -1.008 56.717 58.100 -0.626 0.000 1.164 167 Y CB 1.161 38.883 38.460 -1.229 0.000 1.155 167 Y HN 0.521 nan 8.280 nan 0.000 0.478 168 D N 3.255 123.185 120.400 -0.783 0.000 2.396 168 D HA 0.149 4.789 4.640 -0.000 0.000 0.225 168 D C 0.915 176.766 176.300 -0.749 0.000 1.121 168 D CA 0.161 53.823 54.000 -0.563 0.000 0.853 168 D CB 1.195 41.795 40.800 -0.333 0.000 1.043 168 D HN 0.568 nan 8.370 nan 0.000 0.500 169 S N 2.211 117.610 115.700 -0.501 0.000 2.383 169 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 169 S C 2.001 176.494 174.600 -0.177 0.000 1.030 169 S CA 1.259 59.290 58.200 -0.281 0.000 1.002 169 S CB -0.398 62.805 63.200 0.006 0.000 0.829 169 S HN 0.375 nan 8.310 nan 0.000 0.467 170 S N 1.924 117.534 115.700 -0.150 0.000 2.359 170 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 170 S C 2.106 176.644 174.600 -0.104 0.000 1.035 170 S CA 2.192 60.334 58.200 -0.097 0.000 1.018 170 S CB -1.125 62.027 63.200 -0.080 0.000 0.876 170 S HN 0.922 nan 8.310 nan 0.000 0.448 171 T N -1.999 112.467 114.554 -0.146 0.000 3.081 171 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 171 T C 0.572 175.197 174.700 -0.124 0.000 1.100 171 T CA 0.345 62.375 62.100 -0.117 0.000 1.038 171 T CB -0.393 68.407 68.868 -0.112 0.000 0.962 171 T HN 0.536 nan 8.240 nan 0.000 0.516 172 K N 0.905 121.181 120.400 -0.208 0.000 3.160 172 K HA -0.125 4.195 4.320 -0.000 0.000 0.280 172 K C -0.601 175.952 176.600 -0.078 0.000 1.154 172 K CA 0.763 56.971 56.287 -0.131 0.000 0.822 172 K CB -2.434 30.090 32.500 0.039 0.000 1.239 172 K HN 0.466 nan 8.250 nan 0.000 0.489 173 T N 1.204 115.616 114.554 -0.237 0.000 2.817 173 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 173 T C -0.271 174.412 174.700 -0.027 0.000 0.964 173 T CA -0.587 61.458 62.100 -0.090 0.000 1.085 173 T CB 1.182 69.990 68.868 -0.101 0.000 0.921 173 T HN 0.178 nan 8.240 nan 0.000 0.502 174 L N 4.632 125.947 121.223 0.154 0.000 2.295 174 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 174 L C 0.014 176.960 176.870 0.127 0.000 1.018 174 L CA -0.246 54.736 54.840 0.236 0.000 0.841 174 L CB 0.656 42.894 42.059 0.297 0.000 1.218 174 L HN 0.689 nan 8.230 nan 0.000 0.424 175 S N 3.739 119.487 115.700 0.080 0.000 2.509 175 S HA 0.903 5.373 4.470 -0.000 0.000 0.297 175 S C -0.564 174.087 174.600 0.085 0.000 1.118 175 S CA -0.756 57.480 58.200 0.061 0.000 1.074 175 S CB 1.951 65.161 63.200 0.018 0.000 1.038 175 S HN 0.341 nan 8.310 nan 0.000 0.498 176 V N 1.238 121.201 119.914 0.081 0.000 2.638 176 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 176 V C -0.246 175.880 176.094 0.052 0.000 1.052 176 V CA -0.745 61.608 62.300 0.088 0.000 0.885 176 V CB 1.612 33.508 31.823 0.123 0.000 0.999 176 V HN 1.219 nan 8.190 nan 0.000 0.424 177 A N 4.276 127.113 122.820 0.028 0.000 2.311 177 A HA 0.836 5.156 4.320 -0.000 0.000 0.306 177 A C -0.921 176.657 177.584 -0.010 0.000 1.189 177 A CA -0.515 51.529 52.037 0.012 0.000 0.791 177 A CB 1.412 20.412 19.000 -0.001 0.000 1.172 177 A HN 0.696 nan 8.150 nan 0.000 0.481 178 V N 2.872 122.795 119.914 0.014 0.000 2.357 178 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 178 V C 0.167 176.289 176.094 0.047 0.000 1.018 178 V CA -0.275 62.026 62.300 0.001 0.000 0.841 178 V CB 1.490 33.306 31.823 -0.013 0.000 0.991 178 V HN 0.859 nan 8.190 nan 0.000 0.437 179 T N 5.551 120.103 114.554 -0.003 0.000 2.794 179 T HA 0.257 4.607 4.350 -0.000 0.000 0.304 179 T C 0.497 175.228 174.700 0.051 0.000 0.973 179 T CA -0.256 61.856 62.100 0.021 0.000 0.972 179 T CB -0.234 68.620 68.868 -0.023 0.000 0.952 179 T HN 0.590 nan 8.240 nan 0.000 0.509 180 N N 2.226 121.004 118.700 0.131 0.000 2.263 180 N HA -0.011 4.729 4.740 -0.000 0.000 0.239 180 N C 1.182 176.723 175.510 0.052 0.000 1.317 180 N CA -0.238 52.898 53.050 0.143 0.000 0.909 180 N CB 0.571 39.154 38.487 0.160 0.000 1.171 180 N HN 0.534 nan 8.380 nan 0.000 0.492 181 D N 0.025 120.443 120.400 0.030 0.000 2.144 181 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 181 D C 1.175 177.479 176.300 0.006 0.000 0.978 181 D CA 1.160 55.163 54.000 0.004 0.000 0.833 181 D CB -0.144 40.652 40.800 -0.007 0.000 0.961 181 D HN 0.665 nan 8.370 nan 0.000 0.470 182 N N -1.520 117.186 118.700 0.010 0.000 2.434 182 N HA 0.056 4.796 4.740 -0.000 0.000 0.196 182 N C 1.186 176.706 175.510 0.016 0.000 1.183 182 N CA 0.563 53.618 53.050 0.010 0.000 0.849 182 N CB 0.448 38.939 38.487 0.007 0.000 0.992 182 N HN 0.172 nan 8.380 nan 0.000 0.460 183 G N 0.296 109.109 108.800 0.020 0.000 2.199 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 183 G C -0.509 174.410 174.900 0.032 0.000 0.982 183 G CA 0.160 45.272 45.100 0.021 0.000 0.632 183 G HN 0.484 nan 8.290 nan 0.000 0.529 184 D N 0.888 121.316 120.400 0.046 0.000 2.313 184 D HA 0.545 5.184 4.640 -0.000 0.000 0.247 184 D C 1.214 177.564 176.300 0.083 0.000 1.094 184 D CA 0.291 54.327 54.000 0.061 0.000 0.925 184 D CB 1.301 42.142 40.800 0.069 0.000 1.188 184 D HN 0.668 nan 8.370 nan 0.000 0.430 185 I N -2.139 118.478 120.570 0.078 0.000 2.525 185 I HA 0.521 4.691 4.170 -0.000 0.000 0.301 185 I C -0.390 175.794 176.117 0.111 0.000 0.992 185 I CA -0.606 60.745 61.300 0.084 0.000 1.162 185 I CB 1.995 40.026 38.000 0.051 0.000 1.332 185 I HN -0.040 nan 8.210 nan 0.000 0.458 186 T N 2.770 117.400 114.554 0.126 0.000 2.879 186 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 186 T C -0.158 174.593 174.700 0.085 0.000 0.993 186 T CA -0.616 61.568 62.100 0.140 0.000 0.975 186 T CB 1.648 70.660 68.868 0.239 0.000 0.981 186 T HN 0.904 nan 8.240 nan 0.000 0.439 187 T N 0.654 115.252 114.554 0.073 0.000 2.924 187 T HA 0.864 5.214 4.350 -0.000 0.000 0.291 187 T C -0.624 174.108 174.700 0.054 0.000 1.045 187 T CA -0.958 61.174 62.100 0.054 0.000 1.015 187 T CB 1.689 70.583 68.868 0.043 0.000 1.103 187 T HN 0.667 nan 8.240 nan 0.000 0.496 188 I N 0.818 121.417 120.570 0.049 0.000 2.685 188 I HA 0.629 4.799 4.170 -0.000 0.000 0.289 188 I C -1.588 174.561 176.117 0.053 0.000 1.292 188 I CA -0.757 60.572 61.300 0.049 0.000 1.050 188 I CB 1.387 39.413 38.000 0.043 0.000 1.301 188 I HN 1.152 nan 8.210 nan 0.000 0.425 189 A N 5.672 128.521 122.820 0.048 0.000 2.435 189 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 189 A C -1.341 176.273 177.584 0.050 0.000 1.064 189 A CA -0.462 51.605 52.037 0.052 0.000 0.727 189 A CB 2.041 21.062 19.000 0.034 0.000 1.284 189 A HN 0.611 nan 8.150 nan 0.000 0.415 190 Q N 0.730 120.568 119.800 0.064 0.000 2.340 190 Q HA 0.536 4.876 4.340 -0.000 0.000 0.276 190 Q C -1.885 174.158 176.000 0.072 0.000 1.048 190 Q CA -0.426 55.412 55.803 0.058 0.000 0.832 190 Q CB 2.152 30.927 28.738 0.061 0.000 1.373 190 Q HN 0.658 nan 8.270 nan 0.000 0.409 191 V N 3.811 123.756 119.914 0.051 0.000 2.427 191 V HA 0.468 4.588 4.120 -0.000 0.000 0.268 191 V C -0.535 175.604 176.094 0.075 0.000 1.046 191 V CA -0.236 62.098 62.300 0.057 0.000 0.970 191 V CB 0.958 32.796 31.823 0.024 0.000 1.001 191 V HN 0.606 nan 8.190 nan 0.000 0.476 192 V N 4.115 124.110 119.914 0.135 0.000 2.525 192 V HA 0.350 4.470 4.120 -0.000 0.000 0.299 192 V C -0.371 175.803 176.094 0.134 0.000 1.034 192 V CA -0.760 61.602 62.300 0.104 0.000 0.863 192 V CB 2.045 33.921 31.823 0.088 0.000 0.999 192 V HN 0.802 nan 8.190 nan 0.000 0.423 193 D N 4.180 124.613 120.400 0.056 0.000 2.422 193 D HA 0.283 4.923 4.640 -0.000 0.000 0.227 193 D C 1.059 177.351 176.300 -0.013 0.000 1.190 193 D CA -0.028 53.994 54.000 0.036 0.000 0.905 193 D CB 1.169 41.955 40.800 -0.024 0.000 1.034 193 D HN 0.479 nan 8.370 nan 0.000 0.507 194 L N 3.168 124.397 121.223 0.010 0.000 2.131 194 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 194 L C 2.385 179.191 176.870 -0.107 0.000 1.092 194 L CA 0.849 55.668 54.840 -0.035 0.000 0.759 194 L CB -0.191 41.841 42.059 -0.046 0.000 0.903 194 L HN 0.343 nan 8.230 nan 0.000 0.435 195 K N 0.572 120.787 120.400 -0.308 0.000 2.148 195 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 195 K C 1.996 178.214 176.600 -0.636 0.000 1.050 195 K CA 1.239 56.956 56.287 -0.950 0.000 0.942 195 K CB 0.021 31.986 32.500 -0.892 0.000 0.724 195 K HN 0.273 nan 8.250 nan 0.000 0.446 196 A N 0.385 123.023 122.820 -0.303 0.000 2.081 196 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 196 A C 1.529 179.070 177.584 -0.073 0.000 1.158 196 A CA 0.696 52.627 52.037 -0.177 0.000 0.724 196 A CB 0.093 19.018 19.000 -0.125 0.000 0.826 196 A HN 0.099 nan 8.150 nan 0.000 0.463 197 K N -1.103 119.276 120.400 -0.034 0.000 2.365 197 K HA 0.413 4.733 4.320 -0.000 0.000 0.195 197 K C 0.055 176.763 176.600 0.180 0.000 1.079 197 K CA 0.315 56.623 56.287 0.034 0.000 0.979 197 K CB 0.245 32.737 32.500 -0.012 0.000 0.929 197 K HN 0.399 nan 8.250 nan 0.000 0.523 198 L N 2.057 123.387 121.223 0.179 0.000 2.333 198 L HA 0.408 4.748 4.340 -0.000 0.000 0.263 198 L C -2.345 174.780 176.870 0.426 0.000 1.014 198 L CA -2.273 52.700 54.840 0.222 0.000 0.820 198 L CB 2.417 44.533 42.059 0.095 0.000 1.352 198 L HN -0.130 nan 8.230 nan 0.000 0.421 199 P HA 0.111 nan 4.420 nan 0.000 0.277 199 P C -0.216 177.099 177.300 0.025 0.000 1.276 199 P CA -0.247 62.987 63.100 0.224 0.000 0.788 199 P CB 0.826 32.548 31.700 0.037 0.000 1.114 200 E N -0.339 119.537 120.200 -0.540 0.000 2.077 200 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 200 E C 0.624 176.997 176.600 -0.378 0.000 0.989 200 E CA 1.138 56.942 56.400 -0.995 0.000 0.800 200 E CB -0.050 29.067 29.700 -0.971 0.000 0.746 200 E HN 0.335 nan 8.360 nan 0.000 0.452 201 R N 0.820 121.191 120.500 -0.215 0.000 2.346 201 R HA 0.364 4.704 4.340 -0.000 0.000 0.311 201 R C -0.413 175.849 176.300 -0.063 0.000 0.983 201 R CA -0.385 55.657 56.100 -0.097 0.000 0.880 201 R CB 1.827 32.075 30.300 -0.087 0.000 1.100 201 R HN -0.039 nan 8.270 nan 0.000 0.453 202 V N -1.209 118.694 119.914 -0.020 0.000 3.165 202 V HA 0.646 4.766 4.120 -0.000 0.000 0.309 202 V C -1.060 175.016 176.094 -0.030 0.000 1.267 202 V CA -1.142 61.117 62.300 -0.069 0.000 1.067 202 V CB 2.488 34.226 31.823 -0.142 0.000 1.082 202 V HN 0.619 nan 8.190 nan 0.000 0.451 203 K N 0.382 120.703 120.400 -0.132 0.000 2.422 203 K HA 0.711 5.031 4.320 -0.000 0.000 0.251 203 K C -1.950 174.486 176.600 -0.275 0.000 0.933 203 K CA -0.353 55.890 56.287 -0.074 0.000 0.798 203 K CB 2.317 34.747 32.500 -0.117 0.000 1.238 203 K HN 0.562 nan 8.250 nan 0.000 0.428 204 F N 0.165 119.921 119.950 -0.323 0.000 2.450 204 F HA 0.749 5.276 4.527 -0.000 0.000 0.328 204 F C 1.009 176.444 175.800 -0.608 0.000 1.068 204 F CA -0.088 57.608 58.000 -0.505 0.000 1.007 204 F CB 2.064 40.945 39.000 -0.199 0.000 1.251 204 F HN 0.699 nan 8.300 nan 0.000 0.492 205 G N 0.044 108.259 108.800 -0.975 0.000 2.323 205 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 205 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 205 G C -2.257 171.796 174.900 -1.411 0.000 1.278 205 G CA -0.908 43.512 45.100 -1.133 0.000 0.860 205 G HN 0.301 nan 8.290 nan 0.000 0.504 206 F N -0.101 119.645 119.950 -0.341 0.000 2.588 206 F HA 0.861 5.388 4.527 -0.000 0.000 0.314 206 F C 0.434 176.272 175.800 0.064 0.000 1.069 206 F CA -0.781 57.149 58.000 -0.116 0.000 0.931 206 F CB 2.661 41.464 39.000 -0.328 0.000 1.260 206 F HN 0.583 nan 8.300 nan 0.000 0.465 207 S N 0.907 116.695 115.700 0.147 0.000 2.546 207 S HA 0.924 5.394 4.470 -0.000 0.000 0.274 207 S C -1.464 173.017 174.600 -0.198 0.000 1.121 207 S CA -0.305 57.833 58.200 -0.104 0.000 0.887 207 S CB 1.460 64.415 63.200 -0.409 0.000 1.094 207 S HN 1.072 nan 8.310 nan 0.000 0.474 208 A N 2.060 124.724 122.820 -0.259 0.000 2.515 208 A HA 0.966 5.286 4.320 -0.000 0.000 0.296 208 A C -0.517 176.840 177.584 -0.377 0.000 1.094 208 A CA -0.432 51.337 52.037 -0.446 0.000 0.718 208 A CB 1.639 20.259 19.000 -0.632 0.000 1.307 208 A HN 1.652 nan 8.150 nan 0.000 0.408 209 S N -0.642 114.813 115.700 -0.409 0.000 2.638 209 S HA 0.939 5.409 4.470 -0.000 0.000 0.274 209 S C -0.217 174.328 174.600 -0.093 0.000 1.157 209 S CA -0.173 57.903 58.200 -0.207 0.000 0.826 209 S CB 1.368 64.464 63.200 -0.175 0.000 1.139 209 S HN 2.236 nan 8.310 nan 0.000 0.474 210 G N -0.031 108.735 108.800 -0.056 0.000 2.727 210 G HA2 0.758 4.718 3.960 -0.000 0.000 0.289 210 G HA3 0.758 4.718 3.960 -0.000 0.000 0.289 210 G C -0.611 174.248 174.900 -0.069 0.000 1.418 210 G CA -0.171 44.909 45.100 -0.034 0.000 0.818 210 G HN 1.479 nan 8.290 nan 0.000 0.486 211 S N -1.231 114.422 115.700 -0.079 0.000 3.137 211 S HA 0.512 4.982 4.470 -0.000 0.000 0.292 211 S C 1.365 175.930 174.600 -0.059 0.000 1.041 211 S CA -0.228 57.930 58.200 -0.071 0.000 0.956 211 S CB 0.670 63.819 63.200 -0.086 0.000 1.360 211 S HN 0.731 nan 8.310 nan 0.000 0.690 212 L N 0.433 121.642 121.223 -0.023 0.000 2.023 212 L HA 0.226 4.566 4.340 -0.000 0.000 0.205 212 L C 2.106 179.045 176.870 0.116 0.000 1.073 212 L CA 1.945 56.800 54.840 0.024 0.000 0.745 212 L CB -0.947 41.132 42.059 0.033 0.000 0.900 212 L HN 0.893 nan 8.230 nan 0.000 0.435 213 G N -1.392 107.476 108.800 0.114 0.000 2.796 213 G HA2 0.113 4.073 3.960 -0.000 0.000 0.210 213 G HA3 0.113 4.073 3.960 -0.000 0.000 0.210 213 G C 0.668 175.704 174.900 0.226 0.000 1.146 213 G CA 0.393 45.631 45.100 0.230 0.000 0.779 213 G HN 0.463 nan 8.290 nan 0.000 0.535 214 G N 0.578 109.408 108.800 0.050 0.000 2.377 214 G HA2 0.614 4.574 3.960 -0.000 0.000 0.316 214 G HA3 0.614 4.574 3.960 -0.000 0.000 0.316 214 G C -0.394 174.491 174.900 -0.024 0.000 1.115 214 G CA -0.618 44.485 45.100 0.004 0.000 0.952 214 G HN 0.269 nan 8.290 nan 0.000 0.441 215 R N 1.421 121.920 120.500 -0.002 0.000 2.739 215 R HA 0.679 5.019 4.340 -0.000 0.000 0.271 215 R C -0.890 175.377 176.300 -0.055 0.000 1.010 215 R CA -0.953 55.084 56.100 -0.104 0.000 0.897 215 R CB 2.388 32.432 30.300 -0.426 0.000 1.236 215 R HN 0.767 nan 8.270 nan 0.000 0.466 216 Q N 0.528 120.245 119.800 -0.138 0.000 2.848 216 Q HA 0.331 4.671 4.340 -0.000 0.000 0.288 216 Q C -1.423 174.352 176.000 -0.374 0.000 0.907 216 Q CA -0.907 54.761 55.803 -0.224 0.000 0.792 216 Q CB 0.912 29.501 28.738 -0.249 0.000 1.534 216 Q HN 0.513 nan 8.270 nan 0.000 0.419 217 I N 2.191 122.602 120.570 -0.266 0.000 2.452 217 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 217 I C -0.644 175.306 176.117 -0.278 0.000 1.079 217 I CA -0.118 61.068 61.300 -0.190 0.000 1.387 217 I CB 0.150 38.106 38.000 -0.074 0.000 1.404 217 I HN 0.507 nan 8.210 nan 0.000 0.522 218 H N 6.791 125.861 119.070 0.000 0.000 2.638 218 H HA 0.555 5.111 4.556 -0.000 0.000 0.317 218 H C -0.842 174.477 175.328 -0.015 0.000 1.006 218 H CA -0.484 55.559 56.048 -0.008 0.000 1.222 218 H CB 0.981 30.716 29.762 -0.044 0.000 1.419 218 H HN 0.401 nan 8.280 nan 0.000 0.489 219 L N 4.083 125.376 121.223 0.117 0.000 2.346 219 L HA 0.441 4.781 4.340 -0.000 0.000 0.276 219 L C -0.623 176.279 176.870 0.053 0.000 1.006 219 L CA -0.880 54.004 54.840 0.073 0.000 0.817 219 L CB 1.833 43.943 42.059 0.085 0.000 1.272 219 L HN 0.507 nan 8.230 nan 0.000 0.421 220 I N 2.809 123.352 120.570 -0.045 0.000 2.339 220 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 220 I C 0.755 176.937 176.117 0.109 0.000 0.994 220 I CA -0.087 61.129 61.300 -0.140 0.000 1.191 220 I CB 1.600 39.299 38.000 -0.502 0.000 1.343 220 I HN 0.721 nan 8.210 nan 0.000 0.458 221 R N 2.986 123.613 120.500 0.211 0.000 2.225 221 R HA 0.160 4.500 4.340 -0.000 0.000 0.194 221 R C 0.318 176.848 176.300 0.383 0.000 0.957 221 R CA 0.277 56.552 56.100 0.291 0.000 1.042 221 R CB 0.421 30.821 30.300 0.166 0.000 1.004 221 R HN 0.767 nan 8.270 nan 0.000 0.509 222 S N -1.572 114.383 115.700 0.425 0.000 2.643 222 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 222 S C -2.110 172.911 174.600 0.702 0.000 1.166 222 S CA -0.944 57.507 58.200 0.418 0.000 0.815 222 S CB 2.081 65.434 63.200 0.256 0.000 1.139 222 S HN 0.250 nan 8.310 nan 0.000 0.472 223 W N 1.595 123.181 121.300 0.477 0.000 4.316 223 W HA 0.527 5.187 4.660 -0.000 0.000 0.283 223 W C -1.535 175.324 176.519 0.567 0.000 1.252 223 W CA -0.221 57.498 57.345 0.623 0.000 1.358 223 W CB 0.765 30.732 29.460 0.845 0.000 1.144 223 W HN 1.219 nan 8.180 nan 0.000 0.466 224 S N 4.295 120.229 115.700 0.390 0.000 2.568 224 S HA 0.923 5.393 4.470 -0.000 0.000 0.302 224 S C -1.350 173.093 174.600 -0.263 0.000 1.082 224 S CA -0.616 57.574 58.200 -0.016 0.000 1.009 224 S CB 2.873 66.082 63.200 0.016 0.000 1.069 224 S HN 0.807 nan 8.310 nan 0.000 0.500 225 F N 0.249 119.637 119.950 -0.936 0.000 2.650 225 F HA 0.618 5.145 4.527 -0.000 0.000 0.310 225 F C -1.623 173.656 175.800 -0.869 0.000 1.112 225 F CA -0.092 57.288 58.000 -1.032 0.000 0.986 225 F CB 1.819 39.739 39.000 -1.801 0.000 1.285 225 F HN 0.740 nan 8.300 nan 0.000 0.440 226 T N 3.486 117.398 114.554 -1.070 0.000 3.293 226 T HA 0.530 4.880 4.350 -0.000 0.000 0.320 226 T C -1.369 172.891 174.700 -0.733 0.000 0.995 226 T CA -0.750 60.943 62.100 -0.678 0.000 1.041 226 T CB 1.233 69.893 68.868 -0.347 0.000 1.058 226 T HN 0.730 nan 8.240 nan 0.000 0.453 227 S N 1.990 117.387 115.700 -0.504 0.000 2.513 227 S HA 0.868 5.338 4.470 -0.000 0.000 0.299 227 S C -0.670 173.927 174.600 -0.005 0.000 1.087 227 S CA -0.708 57.381 58.200 -0.186 0.000 1.012 227 S CB 1.961 65.135 63.200 -0.042 0.000 1.044 227 S HN 0.475 nan 8.310 nan 0.000 0.485 228 T N 3.195 117.781 114.554 0.053 0.000 2.881 228 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 228 T C -1.389 173.371 174.700 0.100 0.000 1.000 228 T CA -0.488 61.647 62.100 0.059 0.000 0.978 228 T CB 1.261 70.141 68.868 0.021 0.000 0.997 228 T HN 0.689 nan 8.240 nan 0.000 0.443 229 L N 4.487 125.771 121.223 0.101 0.000 2.305 229 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 229 L C -0.747 176.172 176.870 0.081 0.000 1.013 229 L CA -0.638 54.271 54.840 0.114 0.000 0.819 229 L CB 0.633 42.768 42.059 0.126 0.000 1.227 229 L HN 0.658 nan 8.230 nan 0.000 0.417 230 I N 4.634 125.250 120.570 0.076 0.000 2.452 230 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 230 I C 0.920 177.073 176.117 0.059 0.000 1.079 230 I CA 0.260 61.594 61.300 0.056 0.000 1.387 230 I CB 1.137 39.165 38.000 0.047 0.000 1.404 230 I HN 0.831 nan 8.210 nan 0.000 0.522 231 T N -0.269 114.313 114.554 0.046 0.000 3.054 231 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 231 T C 0.547 175.267 174.700 0.035 0.000 1.035 231 T CA -0.268 61.858 62.100 0.043 0.000 0.941 231 T CB 0.216 69.105 68.868 0.036 0.000 1.026 231 T HN 0.568 nan 8.240 nan 0.000 0.533 232 T N 0.000 114.573 114.554 0.031 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.115 62.100 0.025 0.000 1.349 232 T CB 0.000 68.879 68.868 0.019 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658