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 1rir_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 E N 0.829 121.052 120.200 0.038 0.000 2.089 2 E HA 0.553 4.902 4.350 -0.002 0.000 0.284 2 E C -0.814 175.817 176.600 0.051 0.000 1.023 2 E CA 0.051 56.477 56.400 0.043 0.000 0.819 2 E CB 0.638 30.369 29.700 0.050 0.000 1.076 2 E HN 0.531 nan 8.360 nan 0.000 0.396 3 T N 3.259 117.837 114.554 0.041 0.000 2.861 3 T HA 0.393 4.741 4.350 -0.002 0.000 0.287 3 T C -0.827 173.902 174.700 0.048 0.000 1.003 3 T CA -0.656 61.468 62.100 0.039 0.000 0.977 3 T CB 1.520 70.392 68.868 0.008 0.000 0.996 3 T HN 0.226 nan 8.240 nan 0.000 0.448 4 V N 2.659 122.615 119.914 0.070 0.000 2.459 4 V HA 0.869 4.987 4.120 -0.002 0.000 0.295 4 V C -0.169 175.941 176.094 0.027 0.000 1.029 4 V CA -0.870 61.486 62.300 0.093 0.000 0.874 4 V CB 1.379 33.306 31.823 0.173 0.000 0.985 4 V HN 1.064 nan 8.190 nan 0.000 0.438 5 S N 4.418 120.109 115.700 -0.016 0.000 2.626 5 S HA 0.812 5.280 4.470 -0.002 0.000 0.275 5 S C -1.066 173.446 174.600 -0.147 0.000 1.175 5 S CA -0.744 57.353 58.200 -0.170 0.000 0.982 5 S CB 1.248 64.351 63.200 -0.161 0.000 1.093 5 S HN 0.944 nan 8.310 nan 0.000 0.472 6 F N 0.547 120.296 119.950 -0.335 0.000 2.664 6 F HA 0.938 5.463 4.527 -0.003 0.000 0.329 6 F C -0.615 174.850 175.800 -0.559 0.000 1.090 6 F CA -1.090 56.620 58.000 -0.483 0.000 0.978 6 F CB 1.206 39.820 39.000 -0.644 0.000 1.378 6 F HN 0.661 nan 8.300 nan 0.000 0.495 7 N N 0.011 118.436 118.700 -0.457 0.000 2.537 7 N HA 0.473 5.212 4.740 -0.002 0.000 0.281 7 N C -2.394 172.828 175.510 -0.480 0.000 1.097 7 N CA -0.423 52.389 53.050 -0.397 0.000 0.964 7 N CB 1.183 39.538 38.487 -0.221 0.000 1.588 7 N HN 0.581 nan 8.380 nan 0.000 0.511 8 F N 2.175 122.169 119.950 0.072 0.000 2.460 8 F HA 0.486 5.012 4.527 -0.002 0.000 0.341 8 F C 1.105 176.820 175.800 -0.142 0.000 1.130 8 F CA -0.856 57.076 58.000 -0.113 0.000 0.962 8 F CB 1.693 40.542 39.000 -0.253 0.000 1.171 8 F HN 0.452 nan 8.300 nan 0.000 0.436 9 N N 0.720 119.427 118.700 0.012 0.000 2.254 9 N HA 0.047 4.786 4.740 -0.002 0.000 0.190 9 N C -0.099 175.387 175.510 -0.040 0.000 1.107 9 N CA 0.319 53.379 53.050 0.017 0.000 0.869 9 N CB 0.712 39.214 38.487 0.025 0.000 0.983 9 N HN 0.610 nan 8.380 nan 0.000 0.487 10 S N -1.014 114.568 115.700 -0.197 0.000 2.615 10 S HA 0.714 5.182 4.470 -0.002 0.000 0.269 10 S C -1.242 173.065 174.600 -0.488 0.000 1.161 10 S CA -0.796 57.303 58.200 -0.169 0.000 0.817 10 S CB 1.521 64.715 63.200 -0.011 0.000 1.131 10 S HN -0.069 nan 8.310 nan 0.000 0.467 11 F N 0.590 120.605 119.950 0.108 0.000 2.650 11 F HA 0.869 5.395 4.527 -0.002 0.000 0.320 11 F C 0.069 175.916 175.800 0.079 0.000 1.091 11 F CA -0.180 57.869 58.000 0.080 0.000 0.962 11 F CB 2.442 41.491 39.000 0.081 0.000 1.363 11 F HN 1.034 nan 8.300 nan 0.000 0.482 12 S N -0.801 115.078 115.700 0.299 0.000 2.560 12 S HA 0.369 4.838 4.470 -0.002 0.000 0.283 12 S C -1.497 173.244 174.600 0.234 0.000 1.141 12 S CA -1.250 57.066 58.200 0.192 0.000 0.902 12 S CB 1.069 64.344 63.200 0.125 0.000 1.104 12 S HN 0.617 nan 8.310 nan 0.000 0.454 13 E N 0.899 121.216 120.200 0.195 0.000 2.442 13 E HA 0.429 4.778 4.350 -0.002 0.000 0.260 13 E C 1.345 178.049 176.600 0.174 0.000 1.148 13 E CA 0.445 57.005 56.400 0.266 0.000 0.976 13 E CB -0.012 29.765 29.700 0.129 0.000 0.967 13 E HN 1.501 nan 8.360 nan 0.000 0.454 14 G N 1.605 110.496 108.800 0.151 0.000 2.225 14 G HA2 -0.372 3.586 3.960 -0.002 0.000 0.254 14 G HA3 -0.372 3.586 3.960 -0.002 0.000 0.254 14 G C 0.142 175.062 174.900 0.034 0.000 0.988 14 G CA 0.391 45.533 45.100 0.070 0.000 0.625 14 G HN 0.680 nan 8.290 nan 0.000 0.527 15 N N 1.610 120.332 118.700 0.037 0.000 2.420 15 N HA 0.398 5.137 4.740 -0.002 0.000 0.262 15 N C -0.375 175.089 175.510 -0.077 0.000 1.144 15 N CA -1.018 52.031 53.050 -0.000 0.000 0.952 15 N CB 1.115 39.615 38.487 0.021 0.000 1.081 15 N HN 0.095 nan 8.380 nan 0.000 0.480 16 P HA -0.070 nan 4.420 nan 0.000 0.239 16 P C 0.388 177.574 177.300 -0.190 0.000 1.184 16 P CA 0.550 63.580 63.100 -0.117 0.000 0.760 16 P CB 0.195 31.847 31.700 -0.079 0.000 0.884 17 A N -0.544 122.165 122.820 -0.185 0.000 2.169 17 A HA 0.189 4.507 4.320 -0.002 0.000 0.212 17 A C 1.177 178.486 177.584 -0.459 0.000 1.153 17 A CA 0.374 52.230 52.037 -0.301 0.000 0.756 17 A CB -0.352 18.632 19.000 -0.026 0.000 0.813 17 A HN 0.196 nan 8.150 nan 0.000 0.471 18 I N 0.214 120.539 120.570 -0.408 0.000 2.533 18 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 18 I C -1.136 174.587 176.117 -0.658 0.000 1.056 18 I CA -0.542 60.444 61.300 -0.523 0.000 1.057 18 I CB 2.230 39.885 38.000 -0.576 0.000 1.240 18 I HN 0.156 nan 8.210 nan 0.000 0.423 19 N N 5.627 124.006 118.700 -0.536 0.000 2.408 19 N HA 0.487 5.226 4.740 -0.002 0.000 0.280 19 N C -1.503 173.766 175.510 -0.403 0.000 1.002 19 N CA -0.604 52.195 53.050 -0.419 0.000 0.907 19 N CB 1.417 39.772 38.487 -0.219 0.000 1.161 19 N HN 0.250 nan 8.380 nan 0.000 0.488 20 F N 1.629 121.548 119.950 -0.051 0.000 2.361 20 F HA 0.282 4.807 4.527 -0.002 0.000 0.364 20 F C 0.416 176.191 175.800 -0.041 0.000 1.120 20 F CA -0.625 57.345 58.000 -0.049 0.000 1.102 20 F CB 1.021 39.989 39.000 -0.055 0.000 1.183 20 F HN 0.209 nan 8.300 nan 0.000 0.476 21 Q N 2.379 122.265 119.800 0.143 0.000 2.348 21 Q HA 0.628 4.966 4.340 -0.002 0.000 0.265 21 Q C 0.448 176.472 176.000 0.040 0.000 0.998 21 Q CA -0.448 55.393 55.803 0.064 0.000 0.831 21 Q CB 2.126 30.883 28.738 0.031 0.000 1.251 21 Q HN 0.958 nan 8.270 nan 0.000 0.456 22 G N 2.389 111.199 108.800 0.016 0.000 2.451 22 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.208 22 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.208 22 G C -0.685 174.199 174.900 -0.026 0.000 1.248 22 G CA -0.639 44.454 45.100 -0.011 0.000 0.989 22 G HN 0.660 nan 8.290 nan 0.000 0.559 23 D N 0.913 121.287 120.400 -0.043 0.000 2.504 23 D HA 0.240 4.878 4.640 -0.002 0.000 0.243 23 D C 1.002 177.247 176.300 -0.093 0.000 1.203 23 D CA 0.337 54.299 54.000 -0.063 0.000 0.847 23 D CB 0.189 40.952 40.800 -0.062 0.000 0.973 23 D HN 0.379 nan 8.370 nan 0.000 0.490 24 V N 0.847 120.699 119.914 -0.103 0.000 2.508 24 V HA 0.134 4.253 4.120 -0.002 0.000 0.281 24 V C 0.817 176.730 176.094 -0.302 0.000 1.041 24 V CA 0.112 62.299 62.300 -0.189 0.000 1.016 24 V CB 1.352 33.075 31.823 -0.167 0.000 0.984 24 V HN 0.051 nan 8.190 nan 0.000 0.478 25 T N 4.811 119.188 114.554 -0.295 0.000 2.841 25 T HA 0.517 4.866 4.350 -0.002 0.000 0.285 25 T C -0.766 173.754 174.700 -0.300 0.000 0.991 25 T CA -0.403 61.527 62.100 -0.283 0.000 0.966 25 T CB 1.270 70.035 68.868 -0.172 0.000 0.962 25 T HN 0.356 nan 8.240 nan 0.000 0.438 26 V N 7.187 126.904 119.914 -0.328 0.000 2.432 26 V HA 0.367 4.486 4.120 -0.002 0.000 0.271 26 V C 0.658 176.690 176.094 -0.103 0.000 1.046 26 V CA -0.693 61.474 62.300 -0.222 0.000 0.945 26 V CB 0.796 32.502 31.823 -0.194 0.000 0.992 26 V HN 0.784 nan 8.190 nan 0.000 0.471 27 L N 3.966 125.155 121.223 -0.058 0.000 2.464 27 L HA 0.192 4.531 4.340 -0.002 0.000 0.264 27 L C 1.566 178.439 176.870 0.005 0.000 1.199 27 L CA -0.086 54.738 54.840 -0.025 0.000 0.818 27 L CB 1.267 43.318 42.059 -0.013 0.000 1.102 27 L HN 0.843 nan 8.230 nan 0.000 0.473 28 S N -0.140 115.562 115.700 0.003 0.000 2.805 28 S HA -0.067 4.401 4.470 -0.002 0.000 0.230 28 S C 0.694 175.310 174.600 0.027 0.000 0.968 28 S CA 0.303 58.511 58.200 0.014 0.000 0.976 28 S CB -0.782 62.421 63.200 0.006 0.000 0.787 28 S HN 0.827 nan 8.310 nan 0.000 0.533 29 N N -0.256 118.467 118.700 0.039 0.000 2.387 29 N HA 0.182 4.920 4.740 -0.002 0.000 0.259 29 N C 0.775 176.333 175.510 0.079 0.000 1.369 29 N CA 0.143 53.223 53.050 0.049 0.000 0.867 29 N CB -0.145 38.367 38.487 0.041 0.000 1.341 29 N HN 0.437 nan 8.380 nan 0.000 0.495 30 G N 0.741 109.601 108.800 0.099 0.000 2.198 30 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 30 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 30 G C -0.732 174.329 174.900 0.268 0.000 1.025 30 G CA 0.190 45.388 45.100 0.163 0.000 0.769 30 G HN 0.610 nan 8.290 nan 0.000 0.507 31 N N -0.848 117.964 118.700 0.187 0.000 2.361 31 N HA 0.648 5.386 4.740 -0.002 0.000 0.302 31 N C -0.207 175.328 175.510 0.042 0.000 1.074 31 N CA -0.892 52.261 53.050 0.170 0.000 0.850 31 N CB 1.471 40.014 38.487 0.093 0.000 1.228 31 N HN 0.124 nan 8.380 nan 0.000 0.491 32 I N 1.670 122.190 120.570 -0.085 0.000 2.353 32 I HA 0.127 4.296 4.170 -0.002 0.000 0.293 32 I C -0.061 175.950 176.117 -0.177 0.000 0.992 32 I CA -0.337 60.817 61.300 -0.244 0.000 1.268 32 I CB 1.471 39.168 38.000 -0.504 0.000 1.387 32 I HN 0.419 nan 8.210 nan 0.000 0.478 33 Q N 6.070 125.770 119.800 -0.168 0.000 2.347 33 Q HA 0.357 4.695 4.340 -0.002 0.000 0.262 33 Q C -0.021 175.903 176.000 -0.127 0.000 0.980 33 Q CA -0.501 55.229 55.803 -0.121 0.000 0.867 33 Q CB 1.543 30.215 28.738 -0.110 0.000 1.242 33 Q HN 0.738 nan 8.270 nan 0.000 0.453 34 L N 2.163 123.341 121.223 -0.075 0.000 2.109 34 L HA 0.033 4.372 4.340 -0.002 0.000 0.207 34 L C 1.036 177.888 176.870 -0.031 0.000 1.086 34 L CA 1.006 55.816 54.840 -0.051 0.000 0.760 34 L CB -0.053 41.991 42.059 -0.025 0.000 0.910 34 L HN 0.688 nan 8.230 nan 0.000 0.437 35 T N -3.582 110.961 114.554 -0.017 0.000 2.932 35 T HA 0.285 4.634 4.350 -0.002 0.000 0.289 35 T C -0.280 174.361 174.700 -0.098 0.000 1.039 35 T CA -0.819 61.254 62.100 -0.046 0.000 1.024 35 T CB 2.115 70.972 68.868 -0.017 0.000 1.090 35 T HN -0.115 nan 8.240 nan 0.000 0.496 36 N N 1.395 120.038 118.700 -0.095 0.000 2.419 36 N HA 0.165 4.904 4.740 -0.002 0.000 0.264 36 N C 0.504 175.935 175.510 -0.133 0.000 1.031 36 N CA -0.666 52.321 53.050 -0.104 0.000 0.951 36 N CB 1.018 39.456 38.487 -0.082 0.000 1.101 36 N HN 0.462 nan 8.380 nan 0.000 0.488 37 L N 3.161 124.292 121.223 -0.154 0.000 2.291 37 L HA 0.056 4.395 4.340 -0.002 0.000 0.214 37 L C 1.288 178.048 176.870 -0.184 0.000 1.120 37 L CA 1.015 55.729 54.840 -0.211 0.000 0.799 37 L CB -0.520 41.414 42.059 -0.207 0.000 0.925 37 L HN 0.570 nan 8.230 nan 0.000 0.446 38 N N -0.054 118.579 118.700 -0.112 0.000 2.276 38 N HA 0.065 4.803 4.740 -0.002 0.000 0.212 38 N C -0.161 175.318 175.510 -0.052 0.000 1.127 38 N CA 0.180 53.189 53.050 -0.068 0.000 0.834 38 N CB 0.486 38.946 38.487 -0.045 0.000 1.014 38 N HN 0.392 nan 8.380 nan 0.000 0.491 39 K N 0.061 120.419 120.400 -0.069 0.000 2.328 39 K HA 0.484 4.803 4.320 -0.002 0.000 0.246 39 K C -0.532 176.042 176.600 -0.043 0.000 0.955 39 K CA -0.793 55.465 56.287 -0.047 0.000 0.817 39 K CB 2.633 35.103 32.500 -0.049 0.000 1.208 39 K HN -0.295 nan 8.250 nan 0.000 0.432 40 V N 3.021 122.921 119.914 -0.022 0.000 2.465 40 V HA 0.035 4.154 4.120 -0.002 0.000 0.279 40 V C 0.309 176.390 176.094 -0.021 0.000 1.045 40 V CA -0.226 62.066 62.300 -0.012 0.000 0.938 40 V CB 0.368 32.191 31.823 0.001 0.000 0.986 40 V HN 1.031 nan 8.190 nan 0.000 0.467 41 N N 2.257 120.943 118.700 -0.024 0.000 2.776 41 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 41 N C 0.030 175.520 175.510 -0.033 0.000 1.111 41 N CA 1.129 54.164 53.050 -0.024 0.000 0.711 41 N CB -2.005 36.473 38.487 -0.015 0.000 1.065 41 N HN 0.725 nan 8.380 nan 0.000 0.556 42 S N -1.192 114.482 115.700 -0.044 0.000 2.559 42 S HA 0.456 4.925 4.470 -0.002 0.000 0.282 42 S C -0.028 174.547 174.600 -0.042 0.000 1.336 42 S CA 0.459 58.631 58.200 -0.048 0.000 1.037 42 S CB 0.513 63.675 63.200 -0.063 0.000 0.853 42 S HN 0.715 nan 8.310 nan 0.000 0.523 43 V N 2.618 122.506 119.914 -0.045 0.000 2.817 43 V HA 0.724 4.842 4.120 -0.002 0.000 0.303 43 V C 0.229 176.293 176.094 -0.050 0.000 1.151 43 V CA -0.267 62.001 62.300 -0.053 0.000 0.929 43 V CB 1.834 33.618 31.823 -0.064 0.000 1.030 43 V HN 1.101 nan 8.190 nan 0.000 0.427 44 G N 3.883 112.653 108.800 -0.050 0.000 2.719 44 G HA2 0.813 4.772 3.960 -0.002 0.000 0.298 44 G HA3 0.813 4.772 3.960 -0.002 0.000 0.298 44 G C -1.460 173.427 174.900 -0.022 0.000 1.411 44 G CA -0.817 44.263 45.100 -0.034 0.000 0.991 44 G HN 0.596 nan 8.290 nan 0.000 0.509 45 R N 0.040 120.554 120.500 0.023 0.000 2.771 45 R HA 0.759 5.098 4.340 -0.002 0.000 0.274 45 R C -1.823 174.560 176.300 0.138 0.000 0.987 45 R CA -0.967 55.180 56.100 0.080 0.000 0.908 45 R CB 2.796 33.148 30.300 0.086 0.000 1.213 45 R HN 0.438 nan 8.270 nan 0.000 0.468 46 V N 3.903 123.913 119.914 0.160 0.000 2.531 46 V HA 0.565 4.684 4.120 -0.002 0.000 0.301 46 V C -1.226 174.920 176.094 0.087 0.000 1.034 46 V CA -0.651 61.744 62.300 0.158 0.000 0.865 46 V CB 1.703 33.630 31.823 0.172 0.000 0.995 46 V HN 0.544 nan 8.190 nan 0.000 0.424 47 L N 5.646 126.869 121.223 -0.000 0.000 2.370 47 L HA 0.519 4.858 4.340 -0.002 0.000 0.266 47 L C -1.187 175.683 176.870 -0.000 0.000 1.002 47 L CA -1.010 53.827 54.840 -0.004 0.000 0.818 47 L CB 2.174 44.197 42.059 -0.059 0.000 1.325 47 L HN 0.669 nan 8.230 nan 0.000 0.418 48 Y N 1.457 121.751 120.300 -0.010 0.000 2.531 48 Y HA 0.205 4.753 4.550 -0.003 0.000 0.347 48 Y C 1.170 176.967 175.900 -0.172 0.000 1.024 48 Y CA 0.107 58.118 58.100 -0.149 0.000 1.306 48 Y CB 1.353 39.635 38.460 -0.296 0.000 1.149 48 Y HN 0.760 nan 8.280 nan 0.000 0.527 49 A N 6.555 128.980 122.820 -0.657 0.000 1.929 49 A HA -0.266 4.053 4.320 -0.002 0.000 0.221 49 A C 1.406 178.782 177.584 -0.346 0.000 1.211 49 A CA 1.840 53.594 52.037 -0.471 0.000 0.657 49 A CB -0.605 18.112 19.000 -0.470 0.000 0.827 49 A HN 0.796 nan 8.150 nan 0.000 0.462 50 M N 0.340 119.690 119.600 -0.416 0.000 2.235 50 M HA 0.335 4.814 4.480 -0.002 0.000 0.351 50 M C -2.693 173.614 176.300 0.012 0.000 1.178 50 M CA -2.123 53.097 55.300 -0.133 0.000 1.143 50 M CB 1.097 33.670 32.600 -0.045 0.000 1.530 50 M HN -0.050 nan 8.290 nan 0.000 0.461 51 P HA 0.231 nan 4.420 nan 0.000 0.280 51 P C -1.391 175.936 177.300 0.046 0.000 1.244 51 P CA -0.435 62.661 63.100 -0.006 0.000 0.784 51 P CB 0.919 32.592 31.700 -0.045 0.000 0.913 52 V N 3.918 123.873 119.914 0.068 0.000 2.459 52 V HA 0.371 4.490 4.120 -0.002 0.000 0.295 52 V C 0.677 176.818 176.094 0.079 0.000 1.029 52 V CA -0.769 61.605 62.300 0.125 0.000 0.874 52 V CB 1.447 33.416 31.823 0.244 0.000 0.985 52 V HN 0.484 nan 8.190 nan 0.000 0.438 53 R N 5.164 125.698 120.500 0.057 0.000 2.325 53 R HA 0.228 4.567 4.340 -0.002 0.000 0.323 53 R C 0.966 177.307 176.300 0.069 0.000 1.177 53 R CA -0.170 55.927 56.100 -0.006 0.000 1.018 53 R CB 0.265 30.544 30.300 -0.036 0.000 1.070 53 R HN 0.900 nan 8.270 nan 0.000 0.495 54 I N 2.438 123.070 120.570 0.104 0.000 2.546 54 I HA 0.134 4.303 4.170 -0.002 0.000 0.255 54 I C 0.310 176.636 176.117 0.349 0.000 1.163 54 I CA 0.068 61.529 61.300 0.267 0.000 1.457 54 I CB -0.182 38.024 38.000 0.344 0.000 1.092 54 I HN 0.409 nan 8.210 nan 0.000 0.434 55 W N 0.423 121.775 121.300 0.085 0.000 3.118 55 W HA 0.674 5.332 4.660 -0.002 0.000 0.328 55 W C -1.369 175.185 176.519 0.059 0.000 1.239 55 W CA -1.376 56.014 57.345 0.076 0.000 1.176 55 W CB 0.835 30.338 29.460 0.073 0.000 1.433 55 W HN -0.242 nan 8.180 nan 0.000 0.562 56 S N 0.969 116.837 115.700 0.279 0.000 2.456 56 S HA 0.290 4.759 4.470 -0.002 0.000 0.316 56 S C 1.039 175.781 174.600 0.236 0.000 1.089 56 S CA 0.075 58.331 58.200 0.093 0.000 1.101 56 S CB 1.174 64.426 63.200 0.087 0.000 0.995 56 S HN 0.506 nan 8.310 nan 0.000 0.468 57 S N 4.167 119.910 115.700 0.072 0.000 2.500 57 S HA -0.021 4.448 4.470 -0.002 0.000 0.239 57 S C 1.597 176.289 174.600 0.153 0.000 0.989 57 S CA 0.667 58.997 58.200 0.217 0.000 0.951 57 S CB -0.265 62.980 63.200 0.075 0.000 0.759 57 S HN 0.792 nan 8.310 nan 0.000 0.523 58 A N 2.219 125.097 122.820 0.097 0.000 1.901 58 A HA 0.115 4.434 4.320 -0.002 0.000 0.210 58 A C 2.484 180.119 177.584 0.085 0.000 1.208 58 A CA 1.321 53.402 52.037 0.073 0.000 0.644 58 A CB -1.253 17.772 19.000 0.042 0.000 0.863 58 A HN 0.655 nan 8.150 nan 0.000 0.454 59 T N -4.170 110.442 114.554 0.098 0.000 2.896 59 T HA 0.329 4.678 4.350 -0.002 0.000 0.263 59 T C 1.662 176.430 174.700 0.112 0.000 1.050 59 T CA 1.527 63.684 62.100 0.094 0.000 1.140 59 T CB -0.250 68.675 68.868 0.095 0.000 0.877 59 T HN 1.729 nan 8.240 nan 0.000 0.457 60 G N 1.556 110.456 108.800 0.167 0.000 2.199 60 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.254 60 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.254 60 G C -0.014 174.977 174.900 0.152 0.000 0.982 60 G CA 0.055 45.250 45.100 0.159 0.000 0.632 60 G HN 0.727 nan 8.290 nan 0.000 0.529 61 N N -0.582 118.217 118.700 0.166 0.000 2.467 61 N HA 0.495 5.233 4.740 -0.002 0.000 0.262 61 N C -0.531 175.118 175.510 0.232 0.000 1.234 61 N CA 0.004 53.149 53.050 0.158 0.000 0.952 61 N CB 1.628 40.193 38.487 0.130 0.000 1.158 61 N HN 0.087 nan 8.380 nan 0.000 0.463 62 V N 0.984 121.020 119.914 0.204 0.000 2.638 62 V HA 0.477 4.595 4.120 -0.002 0.000 0.306 62 V C -0.075 176.167 176.094 0.246 0.000 1.052 62 V CA -0.855 61.602 62.300 0.261 0.000 0.885 62 V CB 1.495 33.449 31.823 0.218 0.000 0.999 62 V HN 0.818 nan 8.190 nan 0.000 0.424 63 A N 3.744 126.726 122.820 0.271 0.000 2.425 63 A HA 0.663 4.981 4.320 -0.002 0.000 0.242 63 A C 0.457 178.212 177.584 0.286 0.000 1.077 63 A CA 0.030 52.217 52.037 0.250 0.000 0.781 63 A CB 0.308 19.471 19.000 0.271 0.000 1.020 63 A HN 0.789 nan 8.150 nan 0.000 0.494 64 S N -0.188 115.639 115.700 0.213 0.000 2.593 64 S HA 0.810 5.279 4.470 -0.002 0.000 0.297 64 S C -0.763 173.920 174.600 0.138 0.000 1.112 64 S CA -0.274 58.023 58.200 0.163 0.000 1.043 64 S CB 0.978 64.210 63.200 0.053 0.000 1.054 64 S HN 0.885 nan 8.310 nan 0.000 0.516 65 F N 0.187 120.150 119.950 0.022 0.000 2.619 65 F HA 0.793 5.319 4.527 -0.003 0.000 0.308 65 F C -1.659 173.986 175.800 -0.258 0.000 1.097 65 F CA -1.491 56.346 58.000 -0.270 0.000 0.953 65 F CB 0.911 39.609 39.000 -0.502 0.000 1.287 65 F HN 0.358 nan 8.300 nan 0.000 0.446 66 L N 2.698 123.844 121.223 -0.128 0.000 2.388 66 L HA 0.692 5.030 4.340 -0.002 0.000 0.267 66 L C -0.911 175.846 176.870 -0.188 0.000 0.995 66 L CA 0.132 54.908 54.840 -0.107 0.000 0.864 66 L CB 1.231 43.205 42.059 -0.140 0.000 1.216 66 L HN 0.986 nan 8.230 nan 0.000 0.430 67 T N 2.860 117.411 114.554 -0.005 0.000 2.841 67 T HA 0.815 5.164 4.350 -0.002 0.000 0.283 67 T C -0.866 173.866 174.700 0.053 0.000 1.000 67 T CA -0.118 62.011 62.100 0.049 0.000 0.977 67 T CB 1.025 70.090 68.868 0.329 0.000 0.979 67 T HN 0.765 nan 8.240 nan 0.000 0.446 68 S N 3.721 119.479 115.700 0.095 0.000 2.541 68 S HA 0.921 5.390 4.470 -0.002 0.000 0.280 68 S C -1.083 173.628 174.600 0.185 0.000 1.112 68 S CA -0.810 57.332 58.200 -0.097 0.000 0.925 68 S CB 1.281 64.423 63.200 -0.098 0.000 1.067 68 S HN 0.753 nan 8.310 nan 0.000 0.479 69 F N -1.003 119.043 119.950 0.161 0.000 2.711 69 F HA 0.900 5.425 4.527 -0.003 0.000 0.313 69 F C -0.700 175.111 175.800 0.018 0.000 1.141 69 F CA -0.890 57.230 58.000 0.201 0.000 0.941 69 F CB 1.139 40.293 39.000 0.258 0.000 1.349 69 F HN 0.790 nan 8.300 nan 0.000 0.464 70 S N 0.931 116.806 115.700 0.292 0.000 2.536 70 S HA 0.913 5.381 4.470 -0.002 0.000 0.287 70 S C -1.266 173.385 174.600 0.085 0.000 1.101 70 S CA -0.577 57.654 58.200 0.051 0.000 0.950 70 S CB 2.072 65.283 63.200 0.019 0.000 1.056 70 S HN 1.275 nan 8.310 nan 0.000 0.481 71 F N -0.902 119.047 119.950 -0.002 0.000 2.726 71 F HA 0.899 5.425 4.527 -0.002 0.000 0.324 71 F C -0.847 174.960 175.800 0.012 0.000 1.140 71 F CA -1.046 56.920 58.000 -0.057 0.000 0.964 71 F CB 1.204 40.101 39.000 -0.172 0.000 1.399 71 F HN 0.802 nan 8.300 nan 0.000 0.491 72 E N 1.186 121.636 120.200 0.416 0.000 2.335 72 E HA 0.517 4.866 4.350 -0.002 0.000 0.280 72 E C -2.048 174.721 176.600 0.281 0.000 0.918 72 E CA -0.877 55.700 56.400 0.295 0.000 0.765 72 E CB 2.136 31.923 29.700 0.145 0.000 1.218 72 E HN 0.839 nan 8.360 nan 0.000 0.425 73 M N 4.084 123.848 119.600 0.272 0.000 1.999 73 M HA 0.332 4.811 4.480 -0.002 0.000 0.299 73 M C -0.746 175.623 176.300 0.116 0.000 0.900 73 M CA -0.556 54.866 55.300 0.204 0.000 0.904 73 M CB 1.725 34.498 32.600 0.290 0.000 1.477 73 M HN 0.178 nan 8.290 nan 0.000 0.403 74 K N 2.009 122.439 120.400 0.050 0.000 2.172 74 K HA 0.276 4.595 4.320 -0.002 0.000 0.276 74 K C -0.615 175.984 176.600 -0.002 0.000 1.013 74 K CA -0.557 55.747 56.287 0.027 0.000 0.913 74 K CB 1.078 33.587 32.500 0.015 0.000 1.055 74 K HN 0.478 nan 8.250 nan 0.000 0.461 75 D N 2.729 123.138 120.400 0.015 0.000 2.371 75 D HA 0.204 4.842 4.640 -0.002 0.000 0.242 75 D C 0.160 176.467 176.300 0.011 0.000 1.218 75 D CA 0.073 54.083 54.000 0.016 0.000 0.945 75 D CB 0.702 41.525 40.800 0.038 0.000 1.137 75 D HN 0.532 nan 8.370 nan 0.000 0.464 76 I N -2.920 117.672 120.570 0.036 0.000 2.512 76 I HA 0.329 4.497 4.170 -0.002 0.000 0.287 76 I C -0.164 176.042 176.117 0.147 0.000 1.069 76 I CA -1.176 60.160 61.300 0.060 0.000 1.056 76 I CB 1.860 39.859 38.000 -0.000 0.000 1.229 76 I HN 0.072 nan 8.210 nan 0.000 0.429 77 K N 5.743 126.204 120.400 0.101 0.000 2.502 77 K HA -0.175 4.143 4.320 -0.002 0.000 0.268 77 K C -0.175 176.479 176.600 0.089 0.000 1.025 77 K CA 1.402 57.737 56.287 0.080 0.000 1.139 77 K CB 0.049 32.580 32.500 0.052 0.000 0.810 77 K HN 0.892 nan 8.250 nan 0.000 0.483 78 D N 1.692 122.097 120.400 0.008 0.000 2.716 78 D HA -0.236 4.403 4.640 -0.002 0.000 0.239 78 D C -1.337 174.789 176.300 -0.289 0.000 1.125 78 D CA 1.267 55.192 54.000 -0.124 0.000 0.681 78 D CB -1.008 39.679 40.800 -0.189 0.000 1.070 78 D HN 0.398 nan 8.370 nan 0.000 0.432 79 Y N -0.432 119.865 120.300 -0.005 0.000 2.519 79 Y HA 0.245 4.794 4.550 -0.002 0.000 0.336 79 Y C -0.226 175.674 175.900 -0.001 0.000 1.089 79 Y CA -1.123 56.970 58.100 -0.013 0.000 1.025 79 Y CB 1.345 39.787 38.460 -0.030 0.000 1.318 79 Y HN -0.280 nan 8.280 nan 0.000 0.452 80 D N 4.997 125.516 120.400 0.198 0.000 2.312 80 D HA 0.274 4.912 4.640 -0.002 0.000 0.252 80 D C -2.678 173.685 176.300 0.105 0.000 1.150 80 D CA -1.231 52.852 54.000 0.138 0.000 0.870 80 D CB 0.899 41.766 40.800 0.111 0.000 1.153 80 D HN 0.043 nan 8.370 nan 0.000 0.457 81 P HA 0.276 nan 4.420 nan 0.000 0.269 81 P C -1.129 176.246 177.300 0.125 0.000 1.263 81 P CA 0.217 63.378 63.100 0.103 0.000 0.813 81 P CB 0.750 32.518 31.700 0.114 0.000 0.868 82 A N 3.196 126.059 122.820 0.072 0.000 2.566 82 A HA 0.354 4.673 4.320 -0.002 0.000 0.290 82 A C 0.105 177.782 177.584 0.156 0.000 1.071 82 A CA -0.459 51.629 52.037 0.086 0.000 0.658 82 A CB 0.740 19.652 19.000 -0.147 0.000 1.285 82 A HN 0.305 nan 8.150 nan 0.000 0.427 83 D N -0.219 120.296 120.400 0.192 0.000 2.327 83 D HA 0.394 5.033 4.640 -0.002 0.000 0.205 83 D C 0.881 177.230 176.300 0.081 0.000 0.989 83 D CA 1.956 56.015 54.000 0.100 0.000 0.873 83 D CB 0.902 41.728 40.800 0.044 0.000 0.955 83 D HN 1.441 nan 8.370 nan 0.000 0.515 84 G N 0.301 109.077 108.800 -0.040 0.000 2.381 84 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.672 84 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.672 84 G C -0.872 173.733 174.900 -0.491 0.000 1.324 84 G CA -0.848 44.157 45.100 -0.158 0.000 0.975 84 G HN 0.045 nan 8.290 nan 0.000 0.593 85 I N -0.010 120.309 120.570 -0.418 0.000 3.062 85 I HA 0.817 4.986 4.170 -0.002 0.000 0.318 85 I C 0.414 176.451 176.117 -0.133 0.000 1.026 85 I CA -1.108 59.931 61.300 -0.434 0.000 1.096 85 I CB 1.863 39.452 38.000 -0.685 0.000 1.348 85 I HN 0.659 nan 8.210 nan 0.000 0.543 86 I N 2.002 122.554 120.570 -0.030 0.000 2.710 86 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 86 I C -1.897 174.381 176.117 0.268 0.000 1.318 86 I CA -0.507 60.887 61.300 0.157 0.000 1.045 86 I CB 2.131 40.153 38.000 0.037 0.000 1.307 86 I HN 0.420 nan 8.210 nan 0.000 0.424 87 F N 9.652 129.695 119.950 0.156 0.000 2.404 87 F HA 0.708 5.234 4.527 -0.003 0.000 0.354 87 F C -1.256 174.641 175.800 0.162 0.000 1.122 87 F CA -0.741 57.196 58.000 -0.104 0.000 1.080 87 F CB 0.887 39.796 39.000 -0.152 0.000 1.131 87 F HN 0.303 nan 8.300 nan 0.000 0.471 88 F N 5.437 124.985 119.950 -0.671 0.000 2.664 88 F HA 0.830 5.356 4.527 -0.001 0.000 0.317 88 F C -1.954 173.547 175.800 -0.499 0.000 1.108 88 F CA -2.018 55.724 58.000 -0.430 0.000 0.957 88 F CB 1.110 40.006 39.000 -0.174 0.000 1.365 88 F HN 0.232 nan 8.300 nan 0.000 0.475 89 I N 1.864 122.261 120.570 -0.287 0.000 2.498 89 I HA 0.831 5.000 4.170 -0.002 0.000 0.290 89 I C -0.474 175.571 176.117 -0.120 0.000 1.032 89 I CA -0.992 59.989 61.300 -0.532 0.000 1.073 89 I CB 1.556 39.259 38.000 -0.494 0.000 1.251 89 I HN 1.024 nan 8.210 nan 0.000 0.426 90 A N 6.491 129.182 122.820 -0.215 0.000 2.564 90 A HA 0.905 5.224 4.320 -0.002 0.000 0.288 90 A C -2.965 174.510 177.584 -0.181 0.000 1.164 90 A CA -1.790 50.216 52.037 -0.052 0.000 0.712 90 A CB 1.626 20.734 19.000 0.180 0.000 1.303 90 A HN 0.398 nan 8.150 nan 0.000 0.418 91 P HA 0.129 nan 4.420 nan 0.000 0.268 91 P C 0.562 177.782 177.300 -0.134 0.000 1.204 91 P CA 0.205 63.182 63.100 -0.205 0.000 0.768 91 P CB 0.528 32.072 31.700 -0.259 0.000 0.842 92 E N 2.326 122.454 120.200 -0.120 0.000 2.253 92 E HA -0.322 4.027 4.350 -0.002 0.000 0.202 92 E C 0.516 177.070 176.600 -0.076 0.000 1.014 92 E CA 2.063 58.403 56.400 -0.099 0.000 0.823 92 E CB -0.728 28.919 29.700 -0.087 0.000 0.736 92 E HN 0.560 nan 8.360 nan 0.000 0.478 93 D N 0.548 120.909 120.400 -0.065 0.000 2.349 93 D HA -0.061 4.577 4.640 -0.002 0.000 0.224 93 D C 0.425 176.703 176.300 -0.036 0.000 1.029 93 D CA 0.318 54.291 54.000 -0.046 0.000 0.879 93 D CB 0.005 40.785 40.800 -0.035 0.000 0.906 93 D HN 0.005 nan 8.370 nan 0.000 0.528 94 T N 1.046 115.577 114.554 -0.037 0.000 2.656 94 T HA -0.115 4.234 4.350 -0.002 0.000 0.258 94 T C -0.078 174.615 174.700 -0.012 0.000 1.020 94 T CA 0.127 62.219 62.100 -0.014 0.000 1.191 94 T CB 0.046 68.931 68.868 0.029 0.000 1.004 94 T HN 0.108 nan 8.240 nan 0.000 0.498 95 Q N 3.560 123.349 119.800 -0.019 0.000 2.205 95 Q HA 0.426 4.764 4.340 -0.002 0.000 0.249 95 Q C 0.284 176.260 176.000 -0.041 0.000 0.948 95 Q CA -0.758 55.031 55.803 -0.024 0.000 0.895 95 Q CB 1.764 30.490 28.738 -0.021 0.000 1.249 95 Q HN 0.832 nan 8.270 nan 0.000 0.458 96 I N 2.779 123.324 120.570 -0.043 0.000 2.396 96 I HA 0.170 4.339 4.170 -0.002 0.000 0.289 96 I C -1.950 174.121 176.117 -0.076 0.000 1.056 96 I CA -1.605 59.653 61.300 -0.070 0.000 1.365 96 I CB 0.920 38.889 38.000 -0.052 0.000 1.407 96 I HN 0.326 nan 8.210 nan 0.000 0.509 97 P HA -0.038 nan 4.420 nan 0.000 0.270 97 P C -0.876 176.383 177.300 -0.069 0.000 1.216 97 P CA -0.158 62.884 63.100 -0.097 0.000 0.788 97 P CB 0.364 31.975 31.700 -0.148 0.000 0.883 98 A N 1.994 124.785 122.820 -0.048 0.000 2.520 98 A HA 0.431 4.749 4.320 -0.002 0.000 0.245 98 A C 1.040 178.603 177.584 -0.036 0.000 1.072 98 A CA 0.348 52.366 52.037 -0.032 0.000 0.761 98 A CB -0.628 18.362 19.000 -0.017 0.000 1.004 98 A HN 0.639 nan 8.150 nan 0.000 0.499 99 G N 1.846 110.627 108.800 -0.032 0.000 2.432 99 G HA2 0.442 4.401 3.960 -0.002 0.000 0.239 99 G HA3 0.442 4.401 3.960 -0.002 0.000 0.239 99 G C 0.183 175.073 174.900 -0.016 0.000 1.291 99 G CA 0.366 45.448 45.100 -0.031 0.000 0.863 99 G HN 0.825 nan 8.290 nan 0.000 0.560 100 S N -0.389 115.305 115.700 -0.009 0.000 2.811 100 S HA 0.598 5.067 4.470 -0.002 0.000 0.311 100 S C 0.885 175.491 174.600 0.010 0.000 1.152 100 S CA -0.140 58.066 58.200 0.010 0.000 0.864 100 S CB 1.680 64.899 63.200 0.030 0.000 1.226 100 S HN 0.782 nan 8.310 nan 0.000 0.541 101 I N -0.972 119.610 120.570 0.020 0.000 4.083 101 I HA 0.460 4.629 4.170 -0.002 0.000 0.240 101 I C 1.808 177.932 176.117 0.012 0.000 1.088 101 I CA 0.514 61.821 61.300 0.012 0.000 1.651 101 I CB -0.844 37.161 38.000 0.009 0.000 1.573 101 I HN 0.727 nan 8.210 nan 0.000 0.451 102 G N 1.303 110.115 108.800 0.020 0.000 2.422 102 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.218 102 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.218 102 G C 1.122 176.040 174.900 0.029 0.000 1.146 102 G CA 0.565 45.676 45.100 0.018 0.000 0.769 102 G HN 0.695 nan 8.290 nan 0.000 0.547 103 G N -0.591 108.246 108.800 0.063 0.000 3.168 103 G HA2 0.384 4.342 3.960 -0.002 0.000 0.238 103 G HA3 0.384 4.342 3.960 -0.002 0.000 0.238 103 G C 0.532 175.514 174.900 0.136 0.000 1.256 103 G CA 0.345 45.524 45.100 0.131 0.000 0.872 103 G HN 1.059 nan 8.290 nan 0.000 0.609 104 G N -1.287 107.667 108.800 0.257 0.000 4.341 104 G HA2 0.422 4.381 3.960 -0.002 0.000 0.251 104 G HA3 0.422 4.381 3.960 -0.002 0.000 0.251 104 G C 0.616 175.564 174.900 0.080 0.000 1.036 104 G CA 0.663 45.872 45.100 0.181 0.000 0.708 104 G HN 1.053 nan 8.290 nan 0.000 0.510 105 T N -1.063 113.477 114.554 -0.023 0.000 3.129 105 T HA 0.142 4.490 4.350 -0.002 0.000 0.251 105 T C 1.667 176.242 174.700 -0.207 0.000 1.117 105 T CA 0.010 62.003 62.100 -0.178 0.000 1.034 105 T CB -0.210 68.575 68.868 -0.139 0.000 0.968 105 T HN 0.646 nan 8.240 nan 0.000 0.526 106 L N 0.362 121.498 121.223 -0.145 0.000 4.137 106 L HA -0.268 4.071 4.340 -0.002 0.000 0.421 106 L C 1.456 178.167 176.870 -0.266 0.000 1.162 106 L CA 0.571 55.301 54.840 -0.182 0.000 0.978 106 L CB -2.244 39.707 42.059 -0.180 0.000 1.957 106 L HN 0.716 nan 8.230 nan 0.000 0.978 107 G N -0.667 107.985 108.800 -0.245 0.000 2.160 107 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.251 107 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.251 107 G C 0.442 175.078 174.900 -0.440 0.000 1.008 107 G CA 0.689 45.621 45.100 -0.279 0.000 0.724 107 G HN 1.135 nan 8.290 nan 0.000 0.514 108 V N -3.324 116.262 119.914 -0.547 0.000 3.392 108 V HA 0.716 4.835 4.120 -0.002 0.000 0.294 108 V C 0.536 176.269 176.094 -0.601 0.000 1.561 108 V CA 1.026 62.839 62.300 -0.813 0.000 1.056 108 V CB 0.073 30.991 31.823 -1.508 0.000 0.882 108 V HN 1.536 nan 8.190 nan 0.000 0.440 109 S N 0.302 115.802 115.700 -0.333 0.000 2.685 109 S HA 0.718 5.187 4.470 -0.002 0.000 0.282 109 S C -0.905 173.646 174.600 -0.080 0.000 1.159 109 S CA -0.140 57.976 58.200 -0.139 0.000 0.833 109 S CB 2.028 65.176 63.200 -0.087 0.000 1.151 109 S HN 0.473 nan 8.310 nan 0.000 0.485 110 D N 0.199 120.590 120.400 -0.015 0.000 2.447 110 D HA 0.345 4.983 4.640 -0.002 0.000 0.265 110 D C 1.242 177.571 176.300 0.048 0.000 1.250 110 D CA -0.230 53.778 54.000 0.012 0.000 1.046 110 D CB -0.765 40.054 40.800 0.032 0.000 1.095 110 D HN 0.472 nan 8.370 nan 0.000 0.555 111 T N -0.932 113.666 114.554 0.074 0.000 2.803 111 T HA -0.140 4.208 4.350 -0.002 0.000 0.269 111 T C 1.443 176.275 174.700 0.219 0.000 1.052 111 T CA 1.022 63.199 62.100 0.128 0.000 1.136 111 T CB -0.164 68.755 68.868 0.084 0.000 0.864 111 T HN 0.306 nan 8.240 nan 0.000 0.467 112 K N 0.740 121.241 120.400 0.169 0.000 2.217 112 K HA 0.127 4.446 4.320 -0.002 0.000 0.202 112 K C 1.928 178.712 176.600 0.306 0.000 1.051 112 K CA 0.942 57.354 56.287 0.208 0.000 0.952 112 K CB -0.532 32.038 32.500 0.117 0.000 0.736 112 K HN 0.569 nan 8.250 nan 0.000 0.453 113 G N 0.236 109.119 108.800 0.138 0.000 2.168 113 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.197 113 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.197 113 G C 0.191 175.097 174.900 0.010 0.000 0.997 113 G CA 0.066 45.118 45.100 -0.080 0.000 0.658 113 G HN 0.572 nan 8.290 nan 0.000 0.513 114 A N -0.392 122.465 122.820 0.062 0.000 2.264 114 A HA 1.061 5.379 4.320 -0.002 0.000 0.304 114 A C 0.757 178.429 177.584 0.147 0.000 1.100 114 A CA 0.418 52.507 52.037 0.086 0.000 0.839 114 A CB 1.522 20.558 19.000 0.061 0.000 1.121 114 A HN 2.149 nan 8.150 nan 0.000 0.496 115 G N -1.072 107.852 108.800 0.206 0.000 2.377 115 G HA2 0.413 4.372 3.960 -0.002 0.000 0.297 115 G HA3 0.413 4.372 3.960 -0.002 0.000 0.297 115 G C -1.456 173.668 174.900 0.374 0.000 1.547 115 G CA -0.725 44.572 45.100 0.328 0.000 0.833 115 G HN 1.065 nan 8.290 nan 0.000 0.583 116 H N 0.405 119.632 119.070 0.261 0.000 2.724 116 H HA 0.646 5.201 4.556 -0.002 0.000 0.278 116 H C -0.374 175.118 175.328 0.273 0.000 1.159 116 H CA -0.786 55.351 56.048 0.147 0.000 1.254 116 H CB 0.141 29.953 29.762 0.084 0.000 1.412 116 H HN 0.657 nan 8.280 nan 0.000 0.488 117 F N 1.819 121.903 119.950 0.222 0.000 2.900 117 F HA 0.511 5.036 4.527 -0.003 0.000 0.321 117 F C -2.499 173.368 175.800 0.112 0.000 1.160 117 F CA -1.098 56.969 58.000 0.112 0.000 0.890 117 F CB 0.587 39.622 39.000 0.059 0.000 1.334 117 F HN 0.013 nan 8.300 nan 0.000 0.459 118 V N 0.940 120.919 119.914 0.108 0.000 2.668 118 V HA 0.927 5.045 4.120 -0.002 0.000 0.304 118 V C -0.189 176.060 176.094 0.258 0.000 1.071 118 V CA 0.052 62.366 62.300 0.024 0.000 0.894 118 V CB 1.232 33.080 31.823 0.043 0.000 1.008 118 V HN 1.444 nan 8.190 nan 0.000 0.425 119 G N 2.489 111.465 108.800 0.292 0.000 2.608 119 G HA2 0.636 4.595 3.960 -0.002 0.000 0.291 119 G HA3 0.636 4.595 3.960 -0.002 0.000 0.291 119 G C -2.024 173.069 174.900 0.321 0.000 1.425 119 G CA -0.549 44.751 45.100 0.334 0.000 0.787 119 G HN 0.511 nan 8.290 nan 0.000 0.484 120 V N 1.068 121.221 119.914 0.398 0.000 2.417 120 V HA 0.502 4.621 4.120 -0.002 0.000 0.291 120 V C -0.019 176.266 176.094 0.318 0.000 1.024 120 V CA -0.600 61.911 62.300 0.352 0.000 0.861 120 V CB 1.134 33.269 31.823 0.520 0.000 0.985 120 V HN 0.926 nan 8.190 nan 0.000 0.436 121 E N 4.073 124.332 120.200 0.098 0.000 2.202 121 E HA 0.593 4.942 4.350 -0.002 0.000 0.272 121 E C -1.472 174.989 176.600 -0.232 0.000 0.951 121 E CA -0.697 55.747 56.400 0.074 0.000 0.813 121 E CB 1.779 31.518 29.700 0.065 0.000 1.151 121 E HN 0.464 nan 8.360 nan 0.000 0.398 122 F N 1.533 121.449 119.950 -0.058 0.000 2.471 122 F HA 0.196 4.721 4.527 -0.002 0.000 0.318 122 F C -0.136 175.680 175.800 0.026 0.000 1.308 122 F CA -0.947 57.003 58.000 -0.084 0.000 1.162 122 F CB 0.891 39.766 39.000 -0.207 0.000 1.383 122 F HN 0.468 nan 8.300 nan 0.000 0.552 123 D N 1.208 121.595 120.400 -0.021 0.000 2.351 123 D HA 0.081 4.719 4.640 -0.002 0.000 0.251 123 D C 0.986 177.300 176.300 0.024 0.000 1.137 123 D CA 0.289 54.233 54.000 -0.093 0.000 0.879 123 D CB 1.393 41.940 40.800 -0.421 0.000 1.181 123 D HN 0.428 nan 8.370 nan 0.000 0.448 124 T N 1.105 115.756 114.554 0.163 0.000 3.182 124 T HA 0.187 4.536 4.350 -0.002 0.000 0.277 124 T C -0.219 174.643 174.700 0.271 0.000 1.013 124 T CA -0.570 61.651 62.100 0.202 0.000 0.900 124 T CB -0.471 68.521 68.868 0.206 0.000 1.098 124 T HN 0.349 nan 8.240 nan 0.000 0.543 125 Y N 0.899 121.281 120.300 0.137 0.000 2.358 125 Y HA 0.577 5.125 4.550 -0.003 0.000 0.324 125 Y C -0.752 175.260 175.900 0.186 0.000 1.123 125 Y CA -1.159 57.028 58.100 0.144 0.000 1.067 125 Y CB 1.835 40.368 38.460 0.122 0.000 1.230 125 Y HN 0.087 nan 8.280 nan 0.000 0.429 126 S N 4.240 119.763 115.700 -0.294 0.000 2.548 126 S HA 0.406 4.875 4.470 -0.002 0.000 0.277 126 S C -1.056 173.401 174.600 -0.238 0.000 1.315 126 S CA -0.307 57.793 58.200 -0.167 0.000 1.050 126 S CB -0.218 62.890 63.200 -0.154 0.000 0.918 126 S HN 0.657 nan 8.310 nan 0.000 0.497 127 N N 2.465 121.186 118.700 0.035 0.000 2.531 127 N HA 0.210 4.949 4.740 -0.002 0.000 0.268 127 N C 0.698 176.203 175.510 -0.008 0.000 1.023 127 N CA -0.583 52.505 53.050 0.064 0.000 0.896 127 N CB 1.632 40.239 38.487 0.199 0.000 1.233 127 N HN 0.480 nan 8.380 nan 0.000 0.512 128 S N 1.322 116.994 115.700 -0.047 0.000 2.413 128 S HA -0.338 4.131 4.470 -0.002 0.000 0.237 128 S C 1.452 176.002 174.600 -0.083 0.000 1.044 128 S CA 1.300 59.468 58.200 -0.053 0.000 1.024 128 S CB -0.368 62.802 63.200 -0.051 0.000 0.829 128 S HN 0.700 nan 8.310 nan 0.000 0.475 129 E N 0.482 120.571 120.200 -0.184 0.000 2.265 129 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 129 E C 0.391 176.756 176.600 -0.392 0.000 0.996 129 E CA 1.084 57.263 56.400 -0.368 0.000 0.832 129 E CB -0.487 28.840 29.700 -0.622 0.000 0.756 129 E HN 0.820 nan 8.360 nan 0.000 0.491 130 Y N -0.019 120.311 120.300 0.050 0.000 2.707 130 Y HA 0.288 4.840 4.550 0.002 0.000 0.249 130 Y C -0.042 175.880 175.900 0.037 0.000 1.166 130 Y CA -0.785 57.347 58.100 0.054 0.000 1.184 130 Y CB 0.154 38.663 38.460 0.081 0.000 1.240 130 Y HN -0.106 nan 8.280 nan 0.000 0.547 131 N N -0.404 118.364 118.700 0.112 0.000 2.878 131 N HA -0.211 4.527 4.740 -0.002 0.000 0.247 131 N C -1.101 174.417 175.510 0.013 0.000 1.021 131 N CA 1.098 54.178 53.050 0.051 0.000 0.873 131 N CB -1.432 37.085 38.487 0.052 0.000 1.128 131 N HN 0.328 nan 8.380 nan 0.000 0.571 132 D N 1.084 121.512 120.400 0.046 0.000 2.570 132 D HA 0.042 4.681 4.640 -0.002 0.000 0.243 132 D C -2.040 174.172 176.300 -0.146 0.000 1.171 132 D CA -0.143 53.836 54.000 -0.034 0.000 0.879 132 D CB 0.391 41.259 40.800 0.113 0.000 1.143 132 D HN 0.218 nan 8.370 nan 0.000 0.511 133 P HA -0.061 nan 4.420 nan 0.000 0.269 133 P C -1.634 175.603 177.300 -0.105 0.000 1.211 133 P CA -0.835 62.139 63.100 -0.209 0.000 0.781 133 P CB 0.242 31.774 31.700 -0.280 0.000 0.877 134 P HA -0.200 nan 4.420 nan 0.000 0.218 134 P C 0.495 177.793 177.300 -0.002 0.000 1.152 134 P CA 2.114 65.197 63.100 -0.029 0.000 0.857 134 P CB -0.244 31.445 31.700 -0.018 0.000 0.787 135 T N -4.667 109.913 114.554 0.043 0.000 2.724 135 T HA 0.369 4.718 4.350 -0.002 0.000 0.274 135 T C -0.746 174.098 174.700 0.240 0.000 0.984 135 T CA -0.917 61.239 62.100 0.093 0.000 1.024 135 T CB 0.458 69.363 68.868 0.062 0.000 1.320 135 T HN -0.275 nan 8.240 nan 0.000 0.555 136 D N 2.102 122.618 120.400 0.194 0.000 2.548 136 D HA 0.282 4.921 4.640 -0.002 0.000 0.231 136 D C 0.329 176.860 176.300 0.385 0.000 1.142 136 D CA 1.087 55.225 54.000 0.231 0.000 0.866 136 D CB 0.023 40.837 40.800 0.023 0.000 1.190 136 D HN 0.774 nan 8.370 nan 0.000 0.469 137 H N -1.829 117.434 119.070 0.321 0.000 2.990 137 H HA 0.617 5.171 4.556 -0.002 0.000 0.336 137 H C -1.535 173.944 175.328 0.252 0.000 1.306 137 H CA -1.117 55.108 56.048 0.295 0.000 1.118 137 H CB 0.056 29.913 29.762 0.157 0.000 1.856 137 H HN 0.124 nan 8.280 nan 0.000 0.538 138 V N 0.574 120.566 119.914 0.129 0.000 2.495 138 V HA 0.689 4.808 4.120 -0.002 0.000 0.298 138 V C 0.588 176.652 176.094 -0.049 0.000 1.031 138 V CA 0.010 62.166 62.300 -0.240 0.000 0.871 138 V CB 1.252 32.806 31.823 -0.449 0.000 0.988 138 V HN 1.085 nan 8.190 nan 0.000 0.432 139 G N 3.596 112.359 108.800 -0.061 0.000 2.818 139 G HA2 0.772 4.730 3.960 -0.002 0.000 0.286 139 G HA3 0.772 4.730 3.960 -0.002 0.000 0.286 139 G C -1.357 173.574 174.900 0.051 0.000 1.364 139 G CA -0.620 44.519 45.100 0.064 0.000 0.938 139 G HN 0.436 nan 8.290 nan 0.000 0.490 140 I N 1.707 122.328 120.570 0.084 0.000 2.466 140 I HA 0.267 4.436 4.170 -0.002 0.000 0.279 140 I C -1.258 174.913 176.117 0.091 0.000 1.033 140 I CA -0.655 60.706 61.300 0.102 0.000 1.123 140 I CB 0.931 38.985 38.000 0.090 0.000 1.237 140 I HN 0.313 nan 8.210 nan 0.000 0.460 141 D N 5.131 125.599 120.400 0.114 0.000 2.210 141 D HA 0.518 5.156 4.640 -0.002 0.000 0.249 141 D C -0.208 176.044 176.300 -0.080 0.000 1.062 141 D CA -0.082 53.953 54.000 0.059 0.000 0.891 141 D CB 2.415 43.337 40.800 0.202 0.000 1.186 141 D HN 0.111 nan 8.370 nan 0.000 0.432 142 V N 3.338 123.132 119.914 -0.200 0.000 2.439 142 V HA 0.242 4.360 4.120 -0.002 0.000 0.277 142 V C -0.104 175.744 176.094 -0.411 0.000 1.008 142 V CA -0.941 61.191 62.300 -0.279 0.000 0.846 142 V CB 0.862 32.614 31.823 -0.119 0.000 1.031 142 V HN 0.613 nan 8.190 nan 0.000 0.441 143 N N 1.474 119.684 118.700 -0.816 0.000 2.713 143 N HA -0.187 4.552 4.740 -0.002 0.000 0.251 143 N C 0.061 175.380 175.510 -0.318 0.000 1.117 143 N CA 1.676 54.347 53.050 -0.632 0.000 0.770 143 N CB -0.583 37.735 38.487 -0.282 0.000 1.137 143 N HN 0.878 nan 8.380 nan 0.000 0.566 144 S N -1.174 114.361 115.700 -0.276 0.000 2.548 144 S HA 0.382 4.851 4.470 -0.002 0.000 0.278 144 S C 0.705 175.370 174.600 0.108 0.000 1.150 144 S CA -0.200 58.005 58.200 0.008 0.000 0.907 144 S CB 1.325 64.515 63.200 -0.017 0.000 1.108 144 S HN 0.266 nan 8.310 nan 0.000 0.459 145 V N 0.399 120.359 119.914 0.076 0.000 3.444 145 V HA 0.252 4.370 4.120 -0.002 0.000 0.271 145 V C 0.725 176.833 176.094 0.024 0.000 1.188 145 V CA 1.234 63.535 62.300 0.002 0.000 1.168 145 V CB -0.557 31.091 31.823 -0.292 0.000 0.810 145 V HN 0.792 nan 8.190 nan 0.000 0.500 146 D N 2.023 122.455 120.400 0.053 0.000 2.517 146 D HA 0.173 4.812 4.640 -0.002 0.000 0.220 146 D C 0.233 176.577 176.300 0.072 0.000 1.158 146 D CA 0.219 54.277 54.000 0.098 0.000 0.992 146 D CB 0.232 41.094 40.800 0.105 0.000 1.058 146 D HN 0.444 nan 8.370 nan 0.000 0.516 147 S N 1.333 117.087 115.700 0.090 0.000 2.593 147 S HA -0.075 4.393 4.470 -0.002 0.000 0.303 147 S C 1.869 176.498 174.600 0.049 0.000 1.267 147 S CA -0.552 57.696 58.200 0.080 0.000 1.047 147 S CB 1.353 64.621 63.200 0.114 0.000 0.777 147 S HN 0.336 nan 8.310 nan 0.000 0.498 148 V N 2.880 122.816 119.914 0.038 0.000 2.323 148 V HA -0.022 4.097 4.120 -0.002 0.000 0.244 148 V C 1.094 177.205 176.094 0.028 0.000 1.041 148 V CA 1.600 63.914 62.300 0.024 0.000 1.025 148 V CB -0.277 31.556 31.823 0.017 0.000 0.656 148 V HN 0.755 nan 8.190 nan 0.000 0.451 149 K N -0.113 120.310 120.400 0.039 0.000 2.477 149 K HA 0.519 4.838 4.320 -0.002 0.000 0.255 149 K C -1.107 175.524 176.600 0.052 0.000 0.952 149 K CA -0.281 56.029 56.287 0.037 0.000 0.826 149 K CB 2.455 34.976 32.500 0.034 0.000 1.331 149 K HN 0.315 nan 8.250 nan 0.000 0.437 150 T N -1.474 113.109 114.554 0.049 0.000 2.883 150 T HA 0.562 4.910 4.350 -0.002 0.000 0.301 150 T C -1.478 173.266 174.700 0.074 0.000 1.158 150 T CA -0.789 61.357 62.100 0.076 0.000 1.007 150 T CB 1.659 70.560 68.868 0.056 0.000 1.186 150 T HN 0.312 nan 8.240 nan 0.000 0.499 151 V N 1.878 121.859 119.914 0.111 0.000 2.841 151 V HA 0.639 4.758 4.120 -0.002 0.000 0.310 151 V C -2.818 173.386 176.094 0.182 0.000 1.090 151 V CA -2.471 59.896 62.300 0.111 0.000 0.930 151 V CB 2.416 34.289 31.823 0.084 0.000 1.014 151 V HN 0.873 nan 8.190 nan 0.000 0.425 152 P HA 0.164 nan 4.420 nan 0.000 0.267 152 P C -1.567 175.908 177.300 0.292 0.000 1.209 152 P CA 0.507 63.728 63.100 0.201 0.000 0.763 152 P CB 0.180 31.956 31.700 0.126 0.000 0.816 153 W N 4.242 125.606 121.300 0.108 0.000 3.032 153 W HA 0.573 5.231 4.660 -0.002 0.000 0.341 153 W C -1.541 175.045 176.519 0.111 0.000 1.202 153 W CA -0.775 56.633 57.345 0.105 0.000 1.132 153 W CB 1.472 30.996 29.460 0.107 0.000 1.465 153 W HN 0.142 nan 8.180 nan 0.000 0.576 154 N N 1.936 120.130 118.700 -0.843 0.000 2.480 154 N HA 0.329 5.067 4.740 -0.002 0.000 0.289 154 N C -1.737 173.030 175.510 -1.237 0.000 1.073 154 N CA -0.270 52.333 53.050 -0.744 0.000 0.885 154 N CB 2.007 40.297 38.487 -0.327 0.000 1.421 154 N HN 0.301 nan 8.380 nan 0.000 0.503 155 S N 2.410 117.484 115.700 -1.043 0.000 2.523 155 S HA 0.468 4.937 4.470 -0.002 0.000 0.275 155 S C -0.685 173.750 174.600 -0.275 0.000 1.281 155 S CA -0.421 57.318 58.200 -0.770 0.000 1.050 155 S CB 0.236 63.203 63.200 -0.389 0.000 0.937 155 S HN 0.333 nan 8.310 nan 0.000 0.492 156 V N 5.042 124.882 119.914 -0.123 0.000 2.378 156 V HA 0.356 4.474 4.120 -0.002 0.000 0.288 156 V C 0.468 176.584 176.094 0.036 0.000 1.016 156 V CA -0.749 61.531 62.300 -0.033 0.000 0.840 156 V CB 1.483 33.294 31.823 -0.020 0.000 0.994 156 V HN 0.940 nan 8.190 nan 0.000 0.431 157 S N 4.087 119.806 115.700 0.033 0.000 2.558 157 S HA 0.334 4.803 4.470 -0.002 0.000 0.293 157 S C 1.415 176.046 174.600 0.051 0.000 1.292 157 S CA 0.987 59.218 58.200 0.051 0.000 1.063 157 S CB 0.155 63.377 63.200 0.036 0.000 0.831 157 S HN 2.011 nan 8.310 nan 0.000 0.499 158 G N 2.672 111.510 108.800 0.063 0.000 2.166 158 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.260 158 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.260 158 G C 0.154 175.088 174.900 0.057 0.000 0.986 158 G CA 0.281 45.414 45.100 0.054 0.000 0.683 158 G HN 1.405 nan 8.290 nan 0.000 0.527 159 A N -0.398 122.466 122.820 0.074 0.000 2.305 159 A HA 0.775 5.093 4.320 -0.002 0.000 0.322 159 A C 0.268 177.891 177.584 0.064 0.000 1.187 159 A CA -0.256 51.820 52.037 0.064 0.000 0.825 159 A CB 1.706 20.747 19.000 0.068 0.000 1.164 159 A HN 1.019 nan 8.150 nan 0.000 0.498 160 V N 3.402 123.332 119.914 0.027 0.000 2.488 160 V HA 0.281 4.400 4.120 -0.002 0.000 0.277 160 V C 0.063 176.103 176.094 -0.091 0.000 1.046 160 V CA -0.061 62.229 62.300 -0.017 0.000 0.986 160 V CB 1.119 32.938 31.823 -0.007 0.000 0.989 160 V HN 0.614 nan 8.190 nan 0.000 0.475 161 V N 5.892 125.640 119.914 -0.276 0.000 2.547 161 V HA 0.482 4.600 4.120 -0.002 0.000 0.299 161 V C 0.009 175.848 176.094 -0.425 0.000 1.040 161 V CA -1.046 61.012 62.300 -0.403 0.000 0.913 161 V CB 1.809 33.168 31.823 -0.774 0.000 0.992 161 V HN 0.777 nan 8.190 nan 0.000 0.449 162 K N 2.786 123.027 120.400 -0.266 0.000 2.244 162 K HA 0.771 5.090 4.320 -0.002 0.000 0.260 162 K C -1.488 174.945 176.600 -0.277 0.000 0.951 162 K CA -0.637 55.514 56.287 -0.227 0.000 0.826 162 K CB 2.280 34.704 32.500 -0.127 0.000 1.108 162 K HN 0.437 nan 8.250 nan 0.000 0.433 163 V N 2.374 122.035 119.914 -0.421 0.000 2.525 163 V HA 0.252 4.371 4.120 -0.002 0.000 0.299 163 V C -0.578 175.156 176.094 -0.599 0.000 1.034 163 V CA -0.776 61.202 62.300 -0.536 0.000 0.863 163 V CB 1.990 33.312 31.823 -0.835 0.000 0.999 163 V HN 0.762 nan 8.190 nan 0.000 0.423 164 T N 4.587 118.953 114.554 -0.312 0.000 2.758 164 T HA 0.622 4.971 4.350 -0.002 0.000 0.285 164 T C -0.350 174.274 174.700 -0.127 0.000 0.981 164 T CA -0.336 61.635 62.100 -0.216 0.000 0.965 164 T CB 1.501 70.294 68.868 -0.124 0.000 0.927 164 T HN 0.356 nan 8.240 nan 0.000 0.448 165 V N 5.172 125.042 119.914 -0.074 0.000 2.555 165 V HA 0.594 4.713 4.120 -0.002 0.000 0.302 165 V C -0.267 175.879 176.094 0.087 0.000 1.038 165 V CA -0.818 61.533 62.300 0.086 0.000 0.887 165 V CB 1.735 33.725 31.823 0.278 0.000 0.991 165 V HN 0.798 nan 8.190 nan 0.000 0.434 166 I N 4.003 124.595 120.570 0.036 0.000 2.582 166 I HA 0.463 4.632 4.170 -0.002 0.000 0.292 166 I C -1.647 174.383 176.117 -0.145 0.000 1.066 166 I CA -0.762 60.500 61.300 -0.064 0.000 1.053 166 I CB 2.383 40.339 38.000 -0.074 0.000 1.241 166 I HN 0.648 nan 8.210 nan 0.000 0.421 167 Y N 4.736 124.752 120.300 -0.472 0.000 2.361 167 Y HA 0.376 4.924 4.550 -0.003 0.000 0.337 167 Y C -0.833 174.880 175.900 -0.313 0.000 0.965 167 Y CA -0.683 57.108 58.100 -0.515 0.000 1.091 167 Y CB 1.491 39.303 38.460 -1.081 0.000 1.182 167 Y HN 0.479 nan 8.280 nan 0.000 0.450 168 D N 2.649 122.655 120.400 -0.656 0.000 2.280 168 D HA 0.163 4.801 4.640 -0.002 0.000 0.243 168 D C 0.969 177.053 176.300 -0.359 0.000 1.129 168 D CA 0.367 54.141 54.000 -0.377 0.000 0.848 168 D CB 1.563 42.184 40.800 -0.298 0.000 1.107 168 D HN 0.612 nan 8.370 nan 0.000 0.471 169 S N 2.197 117.862 115.700 -0.059 0.000 2.359 169 S HA -0.250 4.218 4.470 -0.002 0.000 0.224 169 S C 1.794 176.403 174.600 0.016 0.000 1.035 169 S CA 1.665 59.916 58.200 0.084 0.000 1.018 169 S CB -0.560 62.699 63.200 0.098 0.000 0.876 169 S HN 0.492 nan 8.310 nan 0.000 0.448 170 S N 2.540 118.216 115.700 -0.041 0.000 2.311 170 S HA -0.103 4.366 4.470 -0.002 0.000 0.209 170 S C 2.251 176.803 174.600 -0.080 0.000 1.029 170 S CA 1.407 59.582 58.200 -0.042 0.000 0.968 170 S CB -1.985 61.191 63.200 -0.039 0.000 0.946 170 S HN 0.817 nan 8.310 nan 0.000 0.450 171 T N 0.174 114.658 114.554 -0.117 0.000 3.052 171 T HA -0.027 4.322 4.350 -0.002 0.000 0.270 171 T C 0.602 175.195 174.700 -0.178 0.000 1.147 171 T CA 1.094 63.116 62.100 -0.130 0.000 1.089 171 T CB -1.152 67.634 68.868 -0.136 0.000 0.875 171 T HN 0.584 nan 8.240 nan 0.000 0.541 172 K N 1.016 121.267 120.400 -0.250 0.000 3.012 172 K HA -0.135 4.184 4.320 -0.002 0.000 0.259 172 K C -0.653 175.697 176.600 -0.417 0.000 0.989 172 K CA 0.813 56.915 56.287 -0.309 0.000 0.728 172 K CB -2.441 30.034 32.500 -0.041 0.000 1.260 172 K HN 0.515 nan 8.250 nan 0.000 0.480 173 T N 1.460 115.685 114.554 -0.548 0.000 2.743 173 T HA 0.362 4.711 4.350 -0.002 0.000 0.292 173 T C -0.221 174.240 174.700 -0.399 0.000 0.972 173 T CA -0.753 61.135 62.100 -0.355 0.000 0.967 173 T CB 1.063 69.793 68.868 -0.230 0.000 0.926 173 T HN 0.188 nan 8.240 nan 0.000 0.459 174 L N 4.123 125.279 121.223 -0.111 0.000 2.260 174 L HA 0.533 4.871 4.340 -0.002 0.000 0.289 174 L C -0.368 176.534 176.870 0.054 0.000 1.057 174 L CA 0.169 55.065 54.840 0.093 0.000 0.811 174 L CB 0.612 42.853 42.059 0.302 0.000 1.184 174 L HN 0.500 nan 8.230 nan 0.000 0.429 175 S N 4.432 120.151 115.700 0.031 0.000 2.596 175 S HA 0.650 5.119 4.470 -0.002 0.000 0.318 175 S C -0.416 174.217 174.600 0.056 0.000 1.097 175 S CA -0.626 57.589 58.200 0.025 0.000 1.080 175 S CB 1.427 64.612 63.200 -0.024 0.000 0.991 175 S HN 0.414 nan 8.310 nan 0.000 0.471 176 V N 1.927 121.882 119.914 0.069 0.000 2.834 176 V HA 0.909 5.028 4.120 -0.002 0.000 0.313 176 V C 0.102 176.212 176.094 0.027 0.000 1.060 176 V CA -0.762 61.582 62.300 0.074 0.000 0.989 176 V CB 1.667 33.556 31.823 0.109 0.000 1.041 176 V HN 0.957 nan 8.190 nan 0.000 0.459 177 A N 2.706 125.532 122.820 0.010 0.000 2.530 177 A HA 0.673 4.991 4.320 -0.002 0.000 0.279 177 A C -1.102 176.474 177.584 -0.013 0.000 1.109 177 A CA -0.368 51.666 52.037 -0.006 0.000 0.763 177 A CB 1.212 20.199 19.000 -0.021 0.000 1.257 177 A HN 0.580 nan 8.150 nan 0.000 0.424 178 V N 2.677 122.595 119.914 0.007 0.000 2.385 178 V HA 0.385 4.503 4.120 -0.002 0.000 0.269 178 V C 0.349 176.467 176.094 0.041 0.000 1.043 178 V CA 0.009 62.317 62.300 0.014 0.000 0.906 178 V CB 1.217 33.014 31.823 -0.043 0.000 0.995 178 V HN 0.822 nan 8.190 nan 0.000 0.467 179 T N 5.807 120.364 114.554 0.006 0.000 2.733 179 T HA 0.323 4.672 4.350 -0.002 0.000 0.294 179 T C 0.227 174.964 174.700 0.062 0.000 0.956 179 T CA -0.430 61.686 62.100 0.027 0.000 0.987 179 T CB 0.193 69.052 68.868 -0.016 0.000 0.920 179 T HN 0.612 nan 8.240 nan 0.000 0.470 180 N N 2.235 121.009 118.700 0.123 0.000 2.413 180 N HA 0.109 4.848 4.740 -0.002 0.000 0.266 180 N C 1.042 176.599 175.510 0.078 0.000 1.238 180 N CA -0.507 52.633 53.050 0.150 0.000 0.972 180 N CB 1.007 39.612 38.487 0.195 0.000 1.210 180 N HN 0.556 nan 8.380 nan 0.000 0.547 181 D N 0.458 120.901 120.400 0.070 0.000 2.104 181 D HA -0.167 4.472 4.640 -0.002 0.000 0.194 181 D C 1.563 177.884 176.300 0.035 0.000 0.994 181 D CA 1.514 55.539 54.000 0.042 0.000 0.830 181 D CB -0.115 40.708 40.800 0.039 0.000 0.959 181 D HN 0.714 nan 8.370 nan 0.000 0.452 182 N N -1.820 116.904 118.700 0.039 0.000 2.364 182 N HA -0.074 4.665 4.740 -0.002 0.000 0.183 182 N C 1.458 176.987 175.510 0.031 0.000 1.022 182 N CA 1.143 54.212 53.050 0.031 0.000 0.883 182 N CB 0.271 38.776 38.487 0.031 0.000 0.965 182 N HN 0.306 nan 8.380 nan 0.000 0.438 183 G N 0.355 109.177 108.800 0.038 0.000 2.909 183 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.198 183 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.198 183 G C -0.688 174.238 174.900 0.043 0.000 1.124 183 G CA -0.052 45.067 45.100 0.033 0.000 0.796 183 G HN 0.378 nan 8.290 nan 0.000 0.489 184 D N 1.782 122.214 120.400 0.053 0.000 2.563 184 D HA 0.371 5.009 4.640 -0.002 0.000 0.229 184 D C 0.977 177.326 176.300 0.082 0.000 1.159 184 D CA 1.226 55.265 54.000 0.064 0.000 0.869 184 D CB 0.474 41.318 40.800 0.074 0.000 1.203 184 D HN 0.872 nan 8.370 nan 0.000 0.478 185 I N -2.056 118.558 120.570 0.073 0.000 2.474 185 I HA 0.527 4.695 4.170 -0.002 0.000 0.294 185 I C -0.484 175.688 176.117 0.091 0.000 1.005 185 I CA -0.735 60.610 61.300 0.074 0.000 1.113 185 I CB 2.175 40.199 38.000 0.041 0.000 1.289 185 I HN -0.012 nan 8.210 nan 0.000 0.436 186 T N 3.519 118.136 114.554 0.105 0.000 2.823 186 T HA 0.659 5.008 4.350 -0.002 0.000 0.279 186 T C -0.080 174.649 174.700 0.048 0.000 0.998 186 T CA -0.530 61.635 62.100 0.108 0.000 0.994 186 T CB 1.682 70.659 68.868 0.181 0.000 0.960 186 T HN 0.904 nan 8.240 nan 0.000 0.448 187 T N 0.671 115.249 114.554 0.040 0.000 2.916 187 T HA 0.806 5.155 4.350 -0.002 0.000 0.305 187 T C -0.940 173.772 174.700 0.019 0.000 1.119 187 T CA -0.820 61.292 62.100 0.020 0.000 1.008 187 T CB 1.526 70.404 68.868 0.016 0.000 1.129 187 T HN 0.691 nan 8.240 nan 0.000 0.480 188 I N 0.959 121.537 120.570 0.013 0.000 2.913 188 I HA 0.801 4.969 4.170 -0.002 0.000 0.302 188 I C -1.805 174.327 176.117 0.024 0.000 1.246 188 I CA -1.054 60.257 61.300 0.018 0.000 1.010 188 I CB 1.926 39.933 38.000 0.011 0.000 1.259 188 I HN 1.228 nan 8.210 nan 0.000 0.434 189 A N 4.559 127.393 122.820 0.024 0.000 2.574 189 A HA 0.816 5.135 4.320 -0.002 0.000 0.297 189 A C -1.584 176.014 177.584 0.023 0.000 1.062 189 A CA -0.406 51.643 52.037 0.021 0.000 0.686 189 A CB 2.102 21.102 19.000 -0.002 0.000 1.285 189 A HN 0.626 nan 8.150 nan 0.000 0.403 190 Q N 0.269 120.086 119.800 0.028 0.000 2.479 190 Q HA 0.534 4.873 4.340 -0.002 0.000 0.276 190 Q C -1.990 174.026 176.000 0.026 0.000 0.989 190 Q CA -0.404 55.417 55.803 0.030 0.000 0.864 190 Q CB 2.112 30.882 28.738 0.052 0.000 1.444 190 Q HN 0.863 nan 8.270 nan 0.000 0.388 191 V N 3.131 123.052 119.914 0.010 0.000 2.530 191 V HA 0.633 4.752 4.120 -0.002 0.000 0.282 191 V C -0.598 175.527 176.094 0.052 0.000 1.048 191 V CA -0.201 62.101 62.300 0.004 0.000 0.997 191 V CB 1.315 33.129 31.823 -0.015 0.000 0.987 191 V HN 0.603 nan 8.190 nan 0.000 0.477 192 V N 3.924 123.904 119.914 0.109 0.000 2.610 192 V HA 0.245 4.364 4.120 -0.002 0.000 0.288 192 V C -0.451 175.744 176.094 0.169 0.000 1.055 192 V CA -0.810 61.569 62.300 0.133 0.000 0.902 192 V CB 1.772 33.701 31.823 0.177 0.000 1.030 192 V HN 0.851 nan 8.190 nan 0.000 0.448 193 D N 4.185 124.631 120.400 0.076 0.000 2.348 193 D HA 0.164 4.803 4.640 -0.002 0.000 0.259 193 D C 1.154 177.465 176.300 0.019 0.000 1.296 193 D CA 0.193 54.221 54.000 0.046 0.000 0.931 193 D CB 1.132 41.912 40.800 -0.034 0.000 1.067 193 D HN 0.516 nan 8.370 nan 0.000 0.503 194 L N 3.596 124.857 121.223 0.064 0.000 2.079 194 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 194 L C 2.419 179.223 176.870 -0.110 0.000 1.081 194 L CA 0.989 55.831 54.840 0.003 0.000 0.752 194 L CB -0.224 41.812 42.059 -0.038 0.000 0.896 194 L HN 0.366 nan 8.230 nan 0.000 0.433 195 K N 0.188 120.383 120.400 -0.341 0.000 2.439 195 K HA -0.095 4.223 4.320 -0.002 0.000 0.197 195 K C 1.786 178.017 176.600 -0.616 0.000 1.041 195 K CA 0.908 56.614 56.287 -0.968 0.000 0.970 195 K CB 0.144 32.048 32.500 -0.992 0.000 0.773 195 K HN 0.292 nan 8.250 nan 0.000 0.479 196 A N 0.380 123.038 122.820 -0.270 0.000 2.014 196 A HA 0.065 4.384 4.320 -0.002 0.000 0.210 196 A C 1.503 179.053 177.584 -0.056 0.000 1.188 196 A CA 0.317 52.262 52.037 -0.153 0.000 0.731 196 A CB 0.191 19.127 19.000 -0.107 0.000 0.858 196 A HN 0.068 nan 8.150 nan 0.000 0.464 197 K N -0.666 119.729 120.400 -0.009 0.000 2.335 197 K HA 0.387 4.706 4.320 -0.002 0.000 0.195 197 K C 0.041 176.779 176.600 0.229 0.000 1.058 197 K CA 0.310 56.631 56.287 0.056 0.000 0.988 197 K CB 0.126 32.642 32.500 0.027 0.000 0.880 197 K HN 0.398 nan 8.250 nan 0.000 0.513 198 L N 3.083 124.436 121.223 0.216 0.000 2.342 198 L HA 0.390 4.729 4.340 -0.002 0.000 0.271 198 L C -2.293 174.829 176.870 0.421 0.000 1.008 198 L CA -2.292 52.713 54.840 0.276 0.000 0.818 198 L CB 2.021 44.176 42.059 0.160 0.000 1.296 198 L HN -0.121 nan 8.230 nan 0.000 0.427 199 P HA 0.092 nan 4.420 nan 0.000 0.273 199 P C -0.030 177.322 177.300 0.086 0.000 1.250 199 P CA -0.266 62.974 63.100 0.234 0.000 0.793 199 P CB 0.921 32.660 31.700 0.066 0.000 1.011 200 E N 0.243 120.216 120.200 -0.379 0.000 2.070 200 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 200 E C 0.344 176.710 176.600 -0.390 0.000 1.004 200 E CA 1.421 57.283 56.400 -0.896 0.000 0.805 200 E CB -0.163 29.019 29.700 -0.864 0.000 0.744 200 E HN 0.414 nan 8.360 nan 0.000 0.451 201 R N 0.764 121.128 120.500 -0.226 0.000 2.255 201 R HA 0.267 4.605 4.340 -0.002 0.000 0.326 201 R C -0.270 175.957 176.300 -0.121 0.000 0.986 201 R CA -0.422 55.594 56.100 -0.139 0.000 0.847 201 R CB 1.516 31.746 30.300 -0.116 0.000 1.111 201 R HN -0.027 nan 8.270 nan 0.000 0.452 202 V N -1.070 118.763 119.914 -0.134 0.000 3.145 202 V HA 0.666 4.784 4.120 -0.002 0.000 0.311 202 V C -0.542 175.392 176.094 -0.266 0.000 1.238 202 V CA -1.095 61.073 62.300 -0.219 0.000 1.066 202 V CB 2.216 33.853 31.823 -0.309 0.000 1.144 202 V HN 0.583 nan 8.190 nan 0.000 0.465 203 K N 0.093 120.256 120.400 -0.395 0.000 2.464 203 K HA 0.658 4.976 4.320 -0.002 0.000 0.253 203 K C -2.027 174.185 176.600 -0.647 0.000 0.933 203 K CA -0.329 55.745 56.287 -0.354 0.000 0.801 203 K CB 2.422 34.792 32.500 -0.215 0.000 1.271 203 K HN 0.583 nan 8.250 nan 0.000 0.430 204 F N 0.298 120.072 119.950 -0.294 0.000 2.458 204 F HA 0.685 5.211 4.527 -0.003 0.000 0.330 204 F C 0.887 176.458 175.800 -0.382 0.000 1.082 204 F CA 0.042 57.793 58.000 -0.416 0.000 0.995 204 F CB 2.219 41.077 39.000 -0.236 0.000 1.170 204 F HN 0.663 nan 8.300 nan 0.000 0.478 205 G N 1.166 109.549 108.800 -0.696 0.000 2.430 205 G HA2 0.543 4.502 3.960 -0.002 0.000 0.300 205 G HA3 0.543 4.502 3.960 -0.002 0.000 0.300 205 G C -2.308 172.084 174.900 -0.846 0.000 1.330 205 G CA -0.785 43.910 45.100 -0.675 0.000 0.813 205 G HN 0.266 nan 8.290 nan 0.000 0.487 206 F N 0.259 120.098 119.950 -0.186 0.000 2.520 206 F HA 0.816 5.341 4.527 -0.003 0.000 0.322 206 F C 0.544 176.386 175.800 0.070 0.000 1.103 206 F CA -0.690 57.260 58.000 -0.083 0.000 0.926 206 F CB 2.678 41.497 39.000 -0.302 0.000 1.154 206 F HN 0.508 nan 8.300 nan 0.000 0.453 207 S N 1.370 117.191 115.700 0.202 0.000 2.599 207 S HA 0.967 5.436 4.470 -0.002 0.000 0.287 207 S C -1.087 173.435 174.600 -0.130 0.000 1.105 207 S CA -0.259 57.931 58.200 -0.018 0.000 0.899 207 S CB 1.641 64.670 63.200 -0.284 0.000 1.100 207 S HN 0.978 nan 8.310 nan 0.000 0.482 208 A N 1.281 124.009 122.820 -0.153 0.000 2.568 208 A HA 0.956 5.274 4.320 -0.002 0.000 0.291 208 A C -0.886 176.627 177.584 -0.118 0.000 1.159 208 A CA -0.276 51.642 52.037 -0.199 0.000 0.679 208 A CB 1.158 20.030 19.000 -0.213 0.000 1.285 208 A HN 1.764 nan 8.150 nan 0.000 0.428 209 S N -1.536 114.125 115.700 -0.065 0.000 2.595 209 S HA 0.849 5.318 4.470 -0.002 0.000 0.270 209 S C -0.327 174.300 174.600 0.046 0.000 1.145 209 S CA -0.090 58.098 58.200 -0.020 0.000 0.825 209 S CB 0.924 64.088 63.200 -0.061 0.000 1.107 209 S HN 2.398 nan 8.310 nan 0.000 0.461 210 G N 0.125 108.926 108.800 0.002 0.000 2.766 210 G HA2 0.812 4.771 3.960 -0.002 0.000 0.288 210 G HA3 0.812 4.771 3.960 -0.002 0.000 0.288 210 G C -0.640 174.234 174.900 -0.043 0.000 1.408 210 G CA -0.209 44.877 45.100 -0.023 0.000 0.852 210 G HN 1.612 nan 8.290 nan 0.000 0.487 211 S N -1.309 114.354 115.700 -0.062 0.000 2.874 211 S HA 0.519 4.987 4.470 -0.002 0.000 0.318 211 S C 1.192 175.781 174.600 -0.018 0.000 1.109 211 S CA -0.624 57.549 58.200 -0.045 0.000 0.878 211 S CB 1.069 64.221 63.200 -0.080 0.000 1.307 211 S HN 0.616 nan 8.310 nan 0.000 0.592 212 L N 0.055 121.280 121.223 0.004 0.000 2.044 212 L HA 0.182 4.521 4.340 -0.002 0.000 0.205 212 L C 1.961 178.888 176.870 0.094 0.000 1.075 212 L CA 1.900 56.763 54.840 0.038 0.000 0.747 212 L CB -0.875 41.200 42.059 0.027 0.000 0.903 212 L HN 0.951 nan 8.230 nan 0.000 0.435 213 G N -1.449 107.388 108.800 0.061 0.000 3.020 213 G HA2 0.159 4.117 3.960 -0.002 0.000 0.217 213 G HA3 0.159 4.117 3.960 -0.002 0.000 0.217 213 G C 0.558 175.535 174.900 0.129 0.000 1.144 213 G CA 0.417 45.577 45.100 0.099 0.000 0.760 213 G HN 0.443 nan 8.290 nan 0.000 0.548 214 G N 0.390 109.191 108.800 0.002 0.000 2.437 214 G HA2 0.658 4.617 3.960 -0.002 0.000 0.315 214 G HA3 0.658 4.617 3.960 -0.002 0.000 0.315 214 G C -0.615 174.235 174.900 -0.084 0.000 1.210 214 G CA -0.634 44.417 45.100 -0.082 0.000 0.943 214 G HN 0.234 nan 8.290 nan 0.000 0.471 215 R N 1.067 121.505 120.500 -0.104 0.000 2.710 215 R HA 0.643 4.981 4.340 -0.002 0.000 0.270 215 R C -0.873 175.274 176.300 -0.256 0.000 1.021 215 R CA -0.912 55.023 56.100 -0.274 0.000 0.889 215 R CB 2.494 32.441 30.300 -0.588 0.000 1.243 215 R HN 0.811 nan 8.270 nan 0.000 0.464 216 Q N 0.834 120.429 119.800 -0.342 0.000 2.900 216 Q HA 0.369 4.707 4.340 -0.002 0.000 0.297 216 Q C -1.472 174.224 176.000 -0.505 0.000 0.889 216 Q CA -0.925 54.681 55.803 -0.328 0.000 0.777 216 Q CB 0.900 29.511 28.738 -0.211 0.000 1.518 216 Q HN 0.469 nan 8.270 nan 0.000 0.430 217 I N 1.217 121.580 120.570 -0.346 0.000 2.472 217 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 217 I C -0.623 175.320 176.117 -0.290 0.000 1.016 217 I CA -0.573 60.550 61.300 -0.294 0.000 1.348 217 I CB 0.826 38.746 38.000 -0.133 0.000 1.417 217 I HN 0.555 nan 8.210 nan 0.000 0.521 218 H N 6.284 125.313 119.070 -0.068 0.000 2.887 218 H HA 0.453 5.007 4.556 -0.003 0.000 0.300 218 H C -0.943 174.326 175.328 -0.098 0.000 1.038 218 H CA -0.614 55.383 56.048 -0.086 0.000 1.352 218 H CB 1.082 30.771 29.762 -0.121 0.000 1.473 218 H HN 0.310 nan 8.280 nan 0.000 0.503 219 L N 4.514 125.773 121.223 0.060 0.000 2.287 219 L HA 0.344 4.682 4.340 -0.002 0.000 0.287 219 L C -0.495 176.368 176.870 -0.012 0.000 1.022 219 L CA -0.900 53.946 54.840 0.009 0.000 0.814 219 L CB 1.438 43.521 42.059 0.041 0.000 1.217 219 L HN 0.583 nan 8.230 nan 0.000 0.420 220 I N 4.413 124.904 120.570 -0.133 0.000 2.307 220 I HA 0.232 4.401 4.170 -0.002 0.000 0.287 220 I C 1.196 177.322 176.117 0.015 0.000 1.054 220 I CA -0.002 61.164 61.300 -0.224 0.000 1.218 220 I CB 1.201 38.859 38.000 -0.570 0.000 1.398 220 I HN 0.668 nan 8.210 nan 0.000 0.475 221 R N 3.278 123.861 120.500 0.138 0.000 2.100 221 R HA 0.057 4.396 4.340 -0.002 0.000 0.220 221 R C 0.513 177.050 176.300 0.396 0.000 1.091 221 R CA 0.588 56.834 56.100 0.243 0.000 0.986 221 R CB 0.096 30.487 30.300 0.151 0.000 0.888 221 R HN 0.714 nan 8.270 nan 0.000 0.444 222 S N -1.572 114.368 115.700 0.400 0.000 2.565 222 S HA 0.485 4.954 4.470 -0.002 0.000 0.269 222 S C -2.127 172.879 174.600 0.678 0.000 1.153 222 S CA -1.038 57.448 58.200 0.476 0.000 0.835 222 S CB 2.035 65.405 63.200 0.284 0.000 1.122 222 S HN 0.273 nan 8.310 nan 0.000 0.462 223 W N 2.110 123.716 121.300 0.510 0.000 3.439 223 W HA 0.668 5.327 4.660 -0.001 0.000 0.323 223 W C -1.544 175.235 176.519 0.433 0.000 1.174 223 W CA -0.295 57.420 57.345 0.616 0.000 1.224 223 W CB 1.706 31.734 29.460 0.946 0.000 1.348 223 W HN 1.293 nan 8.180 nan 0.000 0.498 224 S N 5.395 121.290 115.700 0.325 0.000 2.614 224 S HA 0.811 5.280 4.470 -0.002 0.000 0.288 224 S C -1.674 172.714 174.600 -0.353 0.000 1.137 224 S CA -0.503 57.597 58.200 -0.166 0.000 0.992 224 S CB 1.728 64.891 63.200 -0.061 0.000 1.026 224 S HN 0.531 nan 8.310 nan 0.000 0.486 225 F N 1.893 121.160 119.950 -1.138 0.000 2.576 225 F HA 0.791 5.316 4.527 -0.003 0.000 0.313 225 F C -0.968 174.265 175.800 -0.944 0.000 1.078 225 F CA -0.059 57.279 58.000 -1.104 0.000 0.921 225 F CB 2.389 40.361 39.000 -1.713 0.000 1.232 225 F HN 0.695 nan 8.300 nan 0.000 0.459 226 T N 3.196 117.085 114.554 -1.109 0.000 3.172 226 T HA 0.511 4.859 4.350 -0.002 0.000 0.320 226 T C -1.498 172.746 174.700 -0.759 0.000 1.085 226 T CA -0.819 60.874 62.100 -0.679 0.000 1.052 226 T CB 1.320 69.955 68.868 -0.388 0.000 1.107 226 T HN 0.710 nan 8.240 nan 0.000 0.458 227 S N 1.751 117.243 115.700 -0.347 0.000 2.536 227 S HA 0.862 5.331 4.470 -0.002 0.000 0.287 227 S C -0.816 173.801 174.600 0.029 0.000 1.101 227 S CA -0.773 57.378 58.200 -0.082 0.000 0.950 227 S CB 2.038 65.354 63.200 0.192 0.000 1.056 227 S HN 0.500 nan 8.310 nan 0.000 0.481 228 T N 2.989 117.577 114.554 0.057 0.000 2.879 228 T HA 0.520 4.869 4.350 -0.002 0.000 0.290 228 T C -1.348 173.408 174.700 0.093 0.000 0.993 228 T CA -0.451 61.683 62.100 0.057 0.000 0.975 228 T CB 1.179 70.059 68.868 0.021 0.000 0.981 228 T HN 0.667 nan 8.240 nan 0.000 0.439 229 L N 5.018 126.298 121.223 0.096 0.000 2.295 229 L HA 0.597 4.935 4.340 -0.002 0.000 0.281 229 L C -0.593 176.325 176.870 0.080 0.000 1.018 229 L CA -0.575 54.330 54.840 0.108 0.000 0.841 229 L CB 0.232 42.364 42.059 0.121 0.000 1.218 229 L HN 0.662 nan 8.230 nan 0.000 0.424 230 I N 4.597 125.213 120.570 0.075 0.000 2.618 230 I HA 0.180 4.349 4.170 -0.002 0.000 0.284 230 I C -0.014 176.140 176.117 0.061 0.000 1.146 230 I CA 0.503 61.837 61.300 0.058 0.000 1.425 230 I CB 0.732 38.762 38.000 0.050 0.000 1.383 230 I HN 0.765 nan 8.210 nan 0.000 0.562 231 T N 1.455 116.039 114.554 0.048 0.000 3.176 231 T HA 0.553 4.901 4.350 -0.002 0.000 0.337 231 T C -0.417 174.304 174.700 0.035 0.000 0.957 231 T CA -0.734 61.394 62.100 0.046 0.000 1.092 231 T CB 1.262 70.157 68.868 0.045 0.000 1.018 231 T HN 0.721 nan 8.240 nan 0.000 0.473 232 T N 0.000 114.574 114.554 0.034 0.000 3.816 232 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 232 T CA 0.000 62.116 62.100 0.026 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658