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 1xe8_1_C DATA FIRST_RESID 9 DATA SEQUENCE ANAAIEPASF VKVPXPEPPS SLQQLINDWQ LIKHREGGYF KETDRSPYTX DATA SEQUENCE EVEKPXXXXX XXTEXVTRNQ STLIYYLLTP DSPIGKFHKN INRIIHILQR DATA SEQUENCE GKGQYVLVYP DGQVKSFKVG FDYKNGEVSQ WVVPGGVFKA SFLLPNEEFD DATA SEQUENCE NGFLISEVVV PGFDFEDHTF LKGEDELKHL VGPEKAAELA FLAHH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.647 177.584 0.106 0.000 1.274 9 A CA 0.000 52.094 52.037 0.095 0.000 0.836 9 A CB 0.000 19.055 19.000 0.092 0.000 0.831 10 N N 0.414 119.164 118.700 0.083 0.000 4.393 10 N HA 0.129 4.869 4.740 0.000 0.000 0.333 10 N C 0.158 175.725 175.510 0.095 0.000 1.900 10 N CA 2.051 55.149 53.050 0.081 0.000 3.025 10 N CB -0.323 38.211 38.487 0.078 0.000 0.337 10 N HN 2.640 nan 8.380 nan 0.000 0.842 11 A N -1.451 121.415 122.820 0.078 0.000 1.937 11 A HA 0.259 4.579 4.320 0.000 0.000 0.245 11 A C 0.664 178.298 177.584 0.082 0.000 1.310 11 A CA 0.700 52.781 52.037 0.073 0.000 0.668 11 A CB -1.479 17.568 19.000 0.078 0.000 1.247 11 A HN 2.010 nan 8.150 nan 0.000 0.260 12 A N 2.533 125.397 122.820 0.073 0.000 2.507 12 A HA 0.535 4.855 4.320 0.000 0.000 0.235 12 A C 0.508 178.166 177.584 0.123 0.000 1.070 12 A CA 0.785 52.870 52.037 0.081 0.000 0.768 12 A CB 0.099 19.132 19.000 0.054 0.000 1.011 12 A HN 1.446 nan 8.150 nan 0.000 0.502 13 I N 1.643 122.293 120.570 0.133 0.000 2.337 13 I HA 0.212 4.382 4.170 0.000 0.000 0.285 13 I C -0.244 175.908 176.117 0.058 0.000 1.041 13 I CA 0.329 61.743 61.300 0.190 0.000 1.199 13 I CB 0.570 38.694 38.000 0.207 0.000 1.370 13 I HN 0.700 nan 8.210 nan 0.000 0.470 14 E N 6.845 127.082 120.200 0.061 0.000 3.374 14 E HA 0.299 4.649 4.350 0.000 0.000 0.223 14 E C -2.397 174.157 176.600 -0.075 0.000 1.210 14 E CA -1.710 54.663 56.400 -0.044 0.000 0.987 14 E CB 0.636 30.330 29.700 -0.011 0.000 1.322 14 E HN 0.343 nan 8.360 nan 0.000 0.404 15 P HA -0.064 nan 4.420 nan 0.000 0.266 15 P C -0.283 176.906 177.300 -0.186 0.000 1.186 15 P CA 0.179 63.090 63.100 -0.315 0.000 0.767 15 P CB 0.630 31.893 31.700 -0.729 0.000 0.820 16 A N 1.731 124.487 122.820 -0.107 0.000 2.249 16 A HA 0.314 4.634 4.320 0.000 0.000 0.281 16 A C 1.696 179.092 177.584 -0.313 0.000 1.127 16 A CA 0.409 52.267 52.037 -0.298 0.000 0.833 16 A CB -0.358 18.259 19.000 -0.638 0.000 1.140 16 A HN 0.587 nan 8.150 nan 0.000 0.502 17 S N -0.308 115.148 115.700 -0.407 0.000 2.368 17 S HA -0.212 4.258 4.470 0.000 0.000 0.225 17 S C 1.546 176.090 174.600 -0.094 0.000 1.030 17 S CA 1.824 59.879 58.200 -0.242 0.000 0.999 17 S CB -1.046 62.020 63.200 -0.222 0.000 0.844 17 S HN 0.918 nan 8.310 nan 0.000 0.459 18 F N 0.881 120.806 119.950 -0.041 0.000 2.604 18 F HA 0.258 4.785 4.527 0.000 0.000 0.298 18 F C 1.807 177.593 175.800 -0.022 0.000 1.131 18 F CA -0.118 57.867 58.000 -0.024 0.000 1.457 18 F CB -0.424 38.572 39.000 -0.006 0.000 1.095 18 F HN 0.025 nan 8.300 nan 0.000 0.574 19 V N 1.149 121.384 119.914 0.535 0.000 2.535 19 V HA -0.150 3.970 4.120 0.000 0.000 0.246 19 V C 2.251 178.373 176.094 0.047 0.000 1.045 19 V CA 1.589 64.046 62.300 0.261 0.000 1.058 19 V CB -0.355 31.574 31.823 0.177 0.000 0.689 19 V HN 0.299 nan 8.190 nan 0.000 0.461 20 K N -0.125 120.249 120.400 -0.044 0.000 2.044 20 K HA 0.079 4.399 4.320 0.000 0.000 0.204 20 K C 0.469 177.053 176.600 -0.027 0.000 1.045 20 K CA 0.882 57.102 56.287 -0.112 0.000 0.951 20 K CB 0.117 32.512 32.500 -0.176 0.000 0.738 20 K HN 0.258 nan 8.250 nan 0.000 0.443 21 V N 4.547 124.464 119.914 0.004 0.000 2.276 21 V HA 0.170 4.290 4.120 0.000 0.000 0.268 21 V C -2.174 173.960 176.094 0.067 0.000 1.032 21 V CA -1.798 60.515 62.300 0.022 0.000 0.810 21 V CB 0.653 32.477 31.823 0.002 0.000 1.060 21 V HN 0.157 nan 8.190 nan 0.000 0.446 25 E N 1.504 121.717 120.200 0.022 0.000 2.356 25 E HA 0.415 4.765 4.350 0.000 0.000 0.275 25 E C -2.856 173.742 176.600 -0.004 0.000 0.904 25 E CA -1.586 54.825 56.400 0.018 0.000 0.757 25 E CB 2.742 32.445 29.700 0.005 0.000 1.232 25 E HN 0.141 nan 8.360 nan 0.000 0.442 26 P HA 0.110 nan 4.420 nan 0.000 0.268 26 P C -2.363 174.880 177.300 -0.095 0.000 1.205 26 P CA -0.911 62.144 63.100 -0.074 0.000 0.771 26 P CB -0.355 31.259 31.700 -0.144 0.000 0.858 27 P HA -0.020 nan 4.420 nan 0.000 0.267 27 P C 0.954 178.175 177.300 -0.132 0.000 1.200 27 P CA 0.158 63.197 63.100 -0.101 0.000 0.772 27 P CB 0.372 32.011 31.700 -0.102 0.000 0.855 28 S N 1.981 117.618 115.700 -0.106 0.000 2.406 28 S HA -0.266 4.204 4.470 0.000 0.000 0.242 28 S C 2.061 176.571 174.600 -0.151 0.000 1.079 28 S CA 2.298 60.431 58.200 -0.111 0.000 1.133 28 S CB -1.180 61.970 63.200 -0.083 0.000 1.005 28 S HN 0.787 nan 8.310 nan 0.000 0.443 29 S N 1.175 116.775 115.700 -0.167 0.000 2.378 29 S HA -0.153 4.317 4.470 0.000 0.000 0.229 29 S C 1.758 176.183 174.600 -0.292 0.000 1.052 29 S CA 1.670 59.741 58.200 -0.215 0.000 1.084 29 S CB -0.531 62.525 63.200 -0.241 0.000 0.950 29 S HN 0.501 nan 8.310 nan 0.000 0.440 30 L N 0.709 121.735 121.223 -0.327 0.000 2.240 30 L HA 0.021 4.361 4.340 0.000 0.000 0.211 30 L C 3.068 179.725 176.870 -0.355 0.000 1.106 30 L CA 0.690 55.297 54.840 -0.387 0.000 0.793 30 L CB -0.492 41.337 42.059 -0.383 0.000 0.927 30 L HN 0.328 nan 8.230 nan 0.000 0.446 31 Q N 0.269 119.907 119.800 -0.271 0.000 2.050 31 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 31 Q C 2.171 178.035 176.000 -0.226 0.000 0.980 31 Q CA 1.663 57.325 55.803 -0.236 0.000 0.840 31 Q CB -0.147 28.499 28.738 -0.154 0.000 0.898 31 Q HN 0.570 nan 8.270 nan 0.000 0.424 32 Q N -0.051 119.626 119.800 -0.206 0.000 2.045 32 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 32 Q C 2.209 178.061 176.000 -0.247 0.000 0.991 32 Q CA 1.435 57.130 55.803 -0.179 0.000 0.851 32 Q CB -0.308 28.337 28.738 -0.155 0.000 0.911 32 Q HN 0.227 nan 8.270 nan 0.000 0.418 33 L N 0.944 121.943 121.223 -0.372 0.000 1.990 33 L HA -0.237 4.103 4.340 0.000 0.000 0.213 33 L C 2.082 178.636 176.870 -0.526 0.000 1.072 33 L CA 1.713 56.180 54.840 -0.621 0.000 0.755 33 L CB -0.499 41.120 42.059 -0.733 0.000 0.889 33 L HN 0.236 nan 8.230 nan 0.000 0.432 34 I N -0.315 120.006 120.570 -0.414 0.000 2.127 34 I HA -0.360 3.810 4.170 0.000 0.000 0.241 34 I C 2.199 178.230 176.117 -0.144 0.000 1.075 34 I CA 1.589 62.700 61.300 -0.315 0.000 1.334 34 I CB -0.628 37.091 38.000 -0.467 0.000 1.040 34 I HN 0.411 nan 8.210 nan 0.000 0.405 35 N N 0.905 119.526 118.700 -0.132 0.000 2.084 35 N HA -0.182 4.558 4.740 0.000 0.000 0.190 35 N C 1.457 176.970 175.510 0.005 0.000 1.030 35 N CA 1.551 54.571 53.050 -0.051 0.000 0.849 35 N CB -0.605 37.850 38.487 -0.054 0.000 1.012 35 N HN 0.366 nan 8.380 nan 0.000 0.423 36 D N -0.220 120.180 120.400 -0.000 0.000 2.097 36 D HA -0.137 4.503 4.640 0.000 0.000 0.195 36 D C 1.570 178.046 176.300 0.293 0.000 0.989 36 D CA 0.832 54.901 54.000 0.116 0.000 0.827 36 D CB -0.313 40.556 40.800 0.114 0.000 0.966 36 D HN 0.373 nan 8.370 nan 0.000 0.456 37 W N 0.704 121.983 121.300 -0.036 0.000 2.905 37 W HA 0.161 4.821 4.660 0.000 0.000 0.251 37 W C 0.661 177.175 176.519 -0.008 0.000 1.305 37 W CA -0.187 57.149 57.345 -0.015 0.000 1.465 37 W CB -0.803 28.634 29.460 -0.040 0.000 1.122 37 W HN 0.141 nan 8.180 nan 0.000 0.659 38 Q N 0.037 119.949 119.800 0.187 0.000 2.464 38 Q HA -0.202 4.138 4.340 0.000 0.000 0.304 38 Q C -0.657 175.394 176.000 0.086 0.000 1.401 38 Q CA 0.031 55.893 55.803 0.098 0.000 0.806 38 Q CB -1.407 27.373 28.738 0.070 0.000 1.134 38 Q HN 0.168 nan 8.270 nan 0.000 0.411 39 L N 1.434 122.721 121.223 0.107 0.000 2.326 39 L HA 0.429 4.769 4.340 0.000 0.000 0.278 39 L C 0.594 177.565 176.870 0.169 0.000 1.092 39 L CA -0.622 54.293 54.840 0.125 0.000 0.810 39 L CB 0.646 42.809 42.059 0.174 0.000 1.153 39 L HN 0.152 nan 8.230 nan 0.000 0.439 40 I N 2.338 122.981 120.570 0.121 0.000 2.607 40 I HA 0.264 4.434 4.170 0.000 0.000 0.305 40 I C 0.295 176.626 176.117 0.356 0.000 0.995 40 I CA -0.796 60.619 61.300 0.192 0.000 1.148 40 I CB 1.650 39.682 38.000 0.054 0.000 1.323 40 I HN 0.557 nan 8.210 nan 0.000 0.461 41 K N 3.161 123.697 120.400 0.226 0.000 2.412 41 K HA 0.021 4.341 4.320 0.000 0.000 0.281 41 K C -0.305 176.409 176.600 0.191 0.000 1.027 41 K CA 0.042 56.318 56.287 -0.018 0.000 0.989 41 K CB 0.259 32.683 32.500 -0.127 0.000 0.935 41 K HN 0.521 nan 8.250 nan 0.000 0.475 42 H N 2.364 121.498 119.070 0.106 0.000 2.562 42 H HA 0.086 4.642 4.556 0.000 0.000 0.352 42 H C 1.221 176.530 175.328 -0.032 0.000 1.125 42 H CA 0.040 56.094 56.048 0.010 0.000 1.379 42 H CB 1.103 30.803 29.762 -0.104 0.000 1.464 42 H HN 0.639 nan 8.280 nan 0.000 0.563 43 R N 1.996 122.230 120.500 -0.444 0.000 2.139 43 R HA -0.133 4.207 4.340 0.000 0.000 0.243 43 R C 0.328 176.688 176.300 0.100 0.000 1.145 43 R CA 1.667 57.670 56.100 -0.161 0.000 0.976 43 R CB 0.188 30.358 30.300 -0.218 0.000 0.866 43 R HN 0.695 nan 8.270 nan 0.000 0.449 44 E N -0.191 120.245 120.200 0.394 0.000 2.465 44 E HA 0.167 4.517 4.350 0.000 0.000 0.191 44 E C 0.335 177.047 176.600 0.187 0.000 1.053 44 E CA 0.660 57.255 56.400 0.325 0.000 0.869 44 E CB 0.793 30.648 29.700 0.259 0.000 0.977 44 E HN 0.527 nan 8.360 nan 0.000 0.483 45 G N -0.147 108.766 108.800 0.188 0.000 2.697 45 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 45 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 45 G C 0.218 175.207 174.900 0.147 0.000 1.179 45 G CA -0.362 44.798 45.100 0.100 0.000 0.765 45 G HN 0.590 nan 8.290 nan 0.000 0.649 46 G N -0.262 108.512 108.800 -0.043 0.000 2.728 46 G HA2 0.312 4.272 3.960 0.000 0.000 0.294 46 G HA3 0.312 4.272 3.960 0.000 0.000 0.294 46 G C -0.565 174.221 174.900 -0.190 0.000 1.342 46 G CA 0.249 45.273 45.100 -0.126 0.000 0.866 46 G HN 1.911 nan 8.290 nan 0.000 0.534 47 Y N -0.459 119.898 120.300 0.094 0.000 2.485 47 Y HA 0.761 5.311 4.550 0.000 0.000 0.345 47 Y C 0.638 176.796 175.900 0.430 0.000 0.998 47 Y CA -0.206 58.045 58.100 0.251 0.000 1.059 47 Y CB 1.902 40.427 38.460 0.108 0.000 1.234 47 Y HN 0.908 nan 8.280 nan 0.000 0.461 48 F N -0.358 119.821 119.950 0.382 0.000 2.869 48 F HA 0.869 5.396 4.527 0.000 0.000 0.325 48 F C -1.711 174.268 175.800 0.298 0.000 1.184 48 F CA -1.250 56.972 58.000 0.370 0.000 0.951 48 F CB 2.330 41.554 39.000 0.373 0.000 1.421 48 F HN 0.337 nan 8.300 nan 0.000 0.501 49 K N 1.537 121.878 120.400 -0.099 0.000 2.609 49 K HA 0.097 4.417 4.320 0.000 0.000 0.261 49 K C -2.057 174.532 176.600 -0.018 0.000 0.945 49 K CA -0.470 55.647 56.287 -0.284 0.000 0.898 49 K CB 1.967 34.466 32.500 -0.000 0.000 1.349 49 K HN 0.925 nan 8.250 nan 0.000 0.420 50 E N 2.602 122.767 120.200 -0.059 0.000 2.129 50 E HA 0.112 4.462 4.350 0.000 0.000 0.283 50 E C -0.088 176.487 176.600 -0.042 0.000 1.080 50 E CA 0.024 56.431 56.400 0.012 0.000 0.867 50 E CB 0.783 30.505 29.700 0.035 0.000 1.056 50 E HN 0.579 nan 8.360 nan 0.000 0.404 51 T N 2.619 117.123 114.554 -0.084 0.000 3.031 51 T HA 0.014 4.364 4.350 0.000 0.000 0.254 51 T C 0.060 174.692 174.700 -0.113 0.000 1.060 51 T CA 0.332 62.352 62.100 -0.134 0.000 1.135 51 T CB 0.083 68.784 68.868 -0.278 0.000 0.896 51 T HN 0.547 nan 8.240 nan 0.000 0.472 52 D N 0.122 120.465 120.400 -0.096 0.000 2.927 52 D HA 0.453 5.093 4.640 0.000 0.000 0.219 52 D C -1.112 175.160 176.300 -0.047 0.000 1.248 52 D CA -0.787 53.169 54.000 -0.074 0.000 0.861 52 D CB 1.534 42.283 40.800 -0.086 0.000 1.677 52 D HN 0.045 nan 8.370 nan 0.000 0.511 53 R N 3.118 123.596 120.500 -0.038 0.000 2.507 53 R HA 0.438 4.778 4.340 0.000 0.000 0.298 53 R C -1.155 175.125 176.300 -0.034 0.000 1.087 53 R CA -0.690 55.396 56.100 -0.024 0.000 0.917 53 R CB 1.407 31.699 30.300 -0.015 0.000 1.173 53 R HN 0.338 nan 8.270 nan 0.000 0.472 54 S N 4.716 120.406 115.700 -0.017 0.000 2.626 54 S HA 0.050 4.520 4.470 0.000 0.000 0.303 54 S C -1.521 173.028 174.600 -0.085 0.000 1.256 54 S CA -0.878 57.317 58.200 -0.009 0.000 1.069 54 S CB 0.768 64.012 63.200 0.073 0.000 0.807 54 S HN 0.603 nan 8.310 nan 0.000 0.500 55 P HA 0.028 nan 4.420 nan 0.000 0.226 55 P C -0.670 176.376 177.300 -0.423 0.000 1.153 55 P CA 0.757 63.643 63.100 -0.356 0.000 0.777 55 P CB 0.013 31.408 31.700 -0.509 0.000 0.794 56 Y N 0.282 120.570 120.300 -0.019 0.000 2.319 56 Y HA 0.320 4.870 4.550 0.000 0.000 0.328 56 Y C 1.679 177.567 175.900 -0.020 0.000 1.133 56 Y CA -0.392 57.696 58.100 -0.019 0.000 1.265 56 Y CB 0.021 38.469 38.460 -0.020 0.000 1.218 56 Y HN -0.154 nan 8.280 nan 0.000 0.508 60 V N 1.136 121.040 119.914 -0.016 0.000 3.046 60 V HA 0.461 4.581 4.120 0.000 0.000 0.316 60 V C -0.155 175.928 176.094 -0.019 0.000 1.104 60 V CA -0.992 61.296 62.300 -0.020 0.000 1.006 60 V CB 2.202 34.009 31.823 -0.027 0.000 1.058 60 V HN 0.519 nan 8.190 nan 0.000 0.440 61 E N 1.982 122.170 120.200 -0.019 0.000 2.175 61 E HA 0.578 4.928 4.350 0.000 0.000 0.278 61 E C -0.774 175.814 176.600 -0.021 0.000 0.969 61 E CA -0.649 55.741 56.400 -0.017 0.000 0.796 61 E CB 1.602 31.294 29.700 -0.014 0.000 1.104 61 E HN 0.701 nan 8.360 nan 0.000 0.395 62 K N 2.267 122.655 120.400 -0.020 0.000 2.482 62 K HA 0.593 4.913 4.320 0.000 0.000 0.257 62 K C -2.805 173.785 176.600 -0.018 0.000 0.969 62 K CA -1.912 54.361 56.287 -0.022 0.000 0.842 62 K CB 1.792 34.276 32.500 -0.026 0.000 1.359 62 K HN 0.138 nan 8.250 nan 0.000 0.441 75 T N 3.857 118.401 114.554 -0.017 0.000 2.845 75 T HA 0.786 5.136 4.350 0.000 0.000 0.288 75 T C -0.246 174.440 174.700 -0.023 0.000 0.980 75 T CA -0.443 61.648 62.100 -0.015 0.000 1.071 75 T CB 0.988 69.851 68.868 -0.008 0.000 0.941 75 T HN 0.905 nan 8.240 nan 0.000 0.487 76 R N 3.399 123.886 120.500 -0.022 0.000 2.888 76 R HA 0.415 4.755 4.340 0.000 0.000 0.264 76 R C -0.684 175.606 176.300 -0.016 0.000 1.045 76 R CA -0.970 55.111 56.100 -0.031 0.000 0.962 76 R CB 0.973 31.247 30.300 -0.045 0.000 1.210 76 R HN 0.727 nan 8.270 nan 0.000 0.479 77 N N 1.053 119.742 118.700 -0.019 0.000 2.497 77 N HA 0.065 4.805 4.740 0.000 0.000 0.271 77 N C 0.970 176.485 175.510 0.009 0.000 1.142 77 N CA -0.110 52.938 53.050 -0.004 0.000 0.965 77 N CB 0.942 39.423 38.487 -0.010 0.000 1.077 77 N HN 0.372 nan 8.380 nan 0.000 0.462 78 Q N 0.450 120.272 119.800 0.036 0.000 2.118 78 Q HA -0.189 4.151 4.340 0.000 0.000 0.211 78 Q C 0.140 176.150 176.000 0.016 0.000 0.998 78 Q CA 1.353 57.178 55.803 0.036 0.000 0.872 78 Q CB -0.057 28.726 28.738 0.074 0.000 0.925 78 Q HN 0.780 nan 8.270 nan 0.000 0.414 79 S N -1.918 113.792 115.700 0.018 0.000 2.618 79 S HA 0.586 5.056 4.470 0.000 0.000 0.277 79 S C -0.767 173.833 174.600 -0.000 0.000 1.138 79 S CA -0.920 57.281 58.200 0.002 0.000 0.844 79 S CB 2.703 65.899 63.200 -0.007 0.000 1.127 79 S HN -0.058 nan 8.310 nan 0.000 0.474 80 T N 1.331 115.882 114.554 -0.005 0.000 2.921 80 T HA 0.641 4.991 4.350 0.000 0.000 0.297 80 T C -1.744 172.934 174.700 -0.037 0.000 1.013 80 T CA -0.446 61.654 62.100 -0.001 0.000 0.990 80 T CB 1.177 70.080 68.868 0.058 0.000 1.023 80 T HN 0.806 nan 8.240 nan 0.000 0.447 81 L N 6.459 127.647 121.223 -0.058 0.000 2.362 81 L HA 0.931 5.271 4.340 0.000 0.000 0.271 81 L C -1.167 175.644 176.870 -0.099 0.000 1.002 81 L CA -0.588 54.191 54.840 -0.101 0.000 0.818 81 L CB 1.258 43.236 42.059 -0.135 0.000 1.298 81 L HN 0.767 nan 8.230 nan 0.000 0.420 82 I N 0.219 120.730 120.570 -0.097 0.000 3.191 82 I HA 0.520 4.690 4.170 0.000 0.000 0.313 82 I C -1.730 174.400 176.117 0.021 0.000 1.193 82 I CA -0.886 60.408 61.300 -0.010 0.000 0.968 82 I CB 2.348 40.418 38.000 0.117 0.000 1.262 82 I HN 0.605 nan 8.210 nan 0.000 0.456 83 Y N 1.631 122.035 120.300 0.174 0.000 2.352 83 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 83 Y C -1.282 174.827 175.900 0.347 0.000 0.992 83 Y CA -0.804 57.432 58.100 0.227 0.000 1.100 83 Y CB 1.927 40.556 38.460 0.281 0.000 1.192 83 Y HN 0.501 nan 8.280 nan 0.000 0.458 84 Y N 5.004 125.493 120.300 0.314 0.000 2.350 84 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 84 Y C -1.950 174.058 175.900 0.180 0.000 0.961 84 Y CA -1.699 56.541 58.100 0.235 0.000 1.100 84 Y CB 1.459 40.015 38.460 0.160 0.000 1.179 84 Y HN 0.568 nan 8.280 nan 0.000 0.454 85 L N 6.760 127.810 121.223 -0.288 0.000 2.409 85 L HA 0.604 4.944 4.340 0.000 0.000 0.272 85 L C -1.973 174.774 176.870 -0.205 0.000 0.980 85 L CA -0.425 54.311 54.840 -0.174 0.000 0.826 85 L CB 1.468 43.543 42.059 0.026 0.000 1.268 85 L HN 0.624 nan 8.230 nan 0.000 0.407 86 L N 4.192 125.371 121.223 -0.074 0.000 2.322 86 L HA 0.740 5.080 4.340 0.000 0.000 0.279 86 L C 0.133 177.038 176.870 0.059 0.000 1.036 86 L CA -0.465 54.381 54.840 0.010 0.000 0.807 86 L CB 1.892 44.023 42.059 0.120 0.000 1.226 86 L HN 0.772 nan 8.230 nan 0.000 0.433 87 T N -1.680 112.894 114.554 0.033 0.000 2.887 87 T HA 0.456 4.806 4.350 0.000 0.000 0.292 87 T C -2.315 172.288 174.700 -0.161 0.000 1.087 87 T CA -1.735 60.341 62.100 -0.040 0.000 1.009 87 T CB 2.158 71.050 68.868 0.040 0.000 1.203 87 T HN 0.308 nan 8.240 nan 0.000 0.518 88 P HA -0.009 nan 4.420 nan 0.000 0.223 88 P C 0.835 178.066 177.300 -0.115 0.000 1.151 88 P CA 0.963 63.847 63.100 -0.359 0.000 0.787 88 P CB 0.001 31.523 31.700 -0.296 0.000 0.788 89 D N -1.448 118.935 120.400 -0.028 0.000 2.340 89 D HA 0.010 4.650 4.640 0.000 0.000 0.220 89 D C 0.191 176.516 176.300 0.042 0.000 1.039 89 D CA 0.180 54.198 54.000 0.031 0.000 0.866 89 D CB 0.092 40.930 40.800 0.063 0.000 0.913 89 D HN -0.025 nan 8.370 nan 0.000 0.523 90 S N 1.035 116.752 115.700 0.029 0.000 2.680 90 S HA 0.204 4.674 4.470 0.000 0.000 0.140 90 S C -2.435 172.159 174.600 -0.011 0.000 1.357 90 S CA -0.742 57.461 58.200 0.005 0.000 1.201 90 S CB 1.301 64.477 63.200 -0.041 0.000 1.547 90 S HN -0.056 nan 8.310 nan 0.000 0.411 91 P HA 0.264 nan 4.420 nan 0.000 0.249 91 P C -0.044 177.290 177.300 0.055 0.000 1.229 91 P CA 0.160 63.240 63.100 -0.032 0.000 0.788 91 P CB 0.111 31.770 31.700 -0.069 0.000 1.072 92 I N -0.524 120.077 120.570 0.052 0.000 2.509 92 I HA 0.470 4.640 4.170 0.000 0.000 0.293 92 I C 0.347 176.496 176.117 0.054 0.000 1.020 92 I CA -1.109 60.224 61.300 0.055 0.000 1.088 92 I CB 2.434 40.447 38.000 0.022 0.000 1.267 92 I HN -0.225 nan 8.210 nan 0.000 0.430 93 G N 5.282 114.123 108.800 0.068 0.000 2.547 93 G HA2 0.385 4.345 3.960 0.000 0.000 0.327 93 G HA3 0.385 4.345 3.960 0.000 0.000 0.327 93 G C -0.402 174.490 174.900 -0.012 0.000 1.118 93 G CA -0.542 44.651 45.100 0.155 0.000 1.022 93 G HN 0.510 nan 8.290 nan 0.000 0.464 94 K N 1.906 122.271 120.400 -0.058 0.000 2.326 94 K HA 0.118 4.438 4.320 0.000 0.000 0.275 94 K C -0.090 176.533 176.600 0.037 0.000 1.018 94 K CA -0.252 55.911 56.287 -0.208 0.000 0.962 94 K CB 1.182 33.402 32.500 -0.466 0.000 0.953 94 K HN 0.459 nan 8.250 nan 0.000 0.475 95 F N 4.575 124.534 119.950 0.015 0.000 2.395 95 F HA -0.192 4.335 4.527 0.000 0.000 0.421 95 F C 1.327 177.337 175.800 0.351 0.000 0.942 95 F CA 0.635 58.695 58.000 0.101 0.000 1.107 95 F CB -0.177 38.789 39.000 -0.056 0.000 0.895 95 F HN 0.582 nan 8.300 nan 0.000 0.522 96 H N 2.408 121.818 119.070 0.568 0.000 3.008 96 H HA 0.578 5.134 4.556 0.000 0.000 0.354 96 H C -1.620 173.863 175.328 0.258 0.000 1.252 96 H CA -1.389 54.931 56.048 0.453 0.000 1.117 96 H CB 2.135 32.089 29.762 0.320 0.000 1.857 96 H HN 0.508 nan 8.280 nan 0.000 0.547 97 K N 1.534 121.907 120.400 -0.045 0.000 2.426 97 K HA 0.269 4.589 4.320 0.000 0.000 0.251 97 K C -1.437 175.040 176.600 -0.205 0.000 0.941 97 K CA -0.708 55.369 56.287 -0.350 0.000 0.808 97 K CB 2.724 34.637 32.500 -0.979 0.000 1.265 97 K HN 0.758 nan 8.250 nan 0.000 0.432 98 N N 4.429 123.063 118.700 -0.111 0.000 2.238 98 N HA 0.204 4.944 4.740 0.000 0.000 0.302 98 N C 0.887 176.363 175.510 -0.056 0.000 1.072 98 N CA -0.488 52.563 53.050 0.000 0.000 0.792 98 N CB 1.346 39.920 38.487 0.144 0.000 1.425 98 N HN 0.573 nan 8.380 nan 0.000 0.478 99 I N 1.451 121.992 120.570 -0.048 0.000 2.264 99 I HA -0.132 4.038 4.170 0.000 0.000 0.248 99 I C 0.312 176.403 176.117 -0.043 0.000 1.111 99 I CA 1.162 62.426 61.300 -0.061 0.000 1.382 99 I CB -0.534 37.429 38.000 -0.061 0.000 1.060 99 I HN 0.486 nan 8.210 nan 0.000 0.418 100 N N 0.951 119.638 118.700 -0.022 0.000 2.443 100 N HA 0.235 4.975 4.740 0.000 0.000 0.293 100 N C -0.172 175.337 175.510 -0.001 0.000 1.159 100 N CA -0.568 52.474 53.050 -0.014 0.000 0.904 100 N CB 0.997 39.476 38.487 -0.013 0.000 1.214 100 N HN 0.163 nan 8.380 nan 0.000 0.513 101 R N 0.219 120.717 120.500 -0.003 0.000 2.643 101 R HA 0.454 4.794 4.340 0.000 0.000 0.270 101 R C -0.238 176.061 176.300 -0.002 0.000 1.061 101 R CA 0.113 56.217 56.100 0.007 0.000 1.107 101 R CB 0.261 30.565 30.300 0.006 0.000 0.999 101 R HN 0.474 nan 8.270 nan 0.000 0.460 102 I N 2.724 123.299 120.570 0.008 0.000 2.499 102 I HA 0.287 4.457 4.170 0.000 0.000 0.288 102 I C -0.279 175.754 176.117 -0.140 0.000 1.048 102 I CA -0.996 60.256 61.300 -0.080 0.000 1.062 102 I CB 1.954 39.900 38.000 -0.091 0.000 1.238 102 I HN 0.529 nan 8.210 nan 0.000 0.426 103 I N 5.776 126.205 120.570 -0.234 0.000 2.396 103 I HA 0.150 4.320 4.170 0.000 0.000 0.289 103 I C -0.484 175.328 176.117 -0.509 0.000 1.056 103 I CA -0.133 61.017 61.300 -0.249 0.000 1.365 103 I CB 0.213 38.104 38.000 -0.182 0.000 1.407 103 I HN 0.482 nan 8.210 nan 0.000 0.509 104 H N 6.449 125.122 119.070 -0.661 0.000 2.466 104 H HA 0.529 5.085 4.556 0.000 0.000 0.338 104 H C -0.660 174.078 175.328 -0.983 0.000 1.091 104 H CA -0.597 54.806 56.048 -1.075 0.000 1.207 104 H CB 1.430 29.817 29.762 -2.291 0.000 1.466 104 H HN 0.285 nan 8.280 nan 0.000 0.493 105 I N 3.821 124.089 120.570 -0.502 0.000 2.410 105 I HA 0.089 4.259 4.170 0.000 0.000 0.286 105 I C -0.374 175.710 176.117 -0.055 0.000 1.009 105 I CA -0.878 60.295 61.300 -0.211 0.000 1.111 105 I CB 1.098 39.043 38.000 -0.092 0.000 1.262 105 I HN 0.418 nan 8.210 nan 0.000 0.443 106 L N 7.364 128.681 121.223 0.157 0.000 2.462 106 L HA 0.164 4.504 4.340 0.000 0.000 0.272 106 L C 0.912 177.866 176.870 0.140 0.000 1.166 106 L CA 1.094 56.056 54.840 0.203 0.000 0.880 106 L CB 0.542 42.694 42.059 0.155 0.000 1.142 106 L HN 0.654 nan 8.230 nan 0.000 0.473 107 Q N 4.245 124.100 119.800 0.091 0.000 2.499 107 Q HA 0.344 4.684 4.340 0.000 0.000 0.213 107 Q C -0.130 175.944 176.000 0.122 0.000 0.929 107 Q CA 0.260 56.154 55.803 0.151 0.000 0.904 107 Q CB 0.783 29.595 28.738 0.124 0.000 1.052 107 Q HN 0.637 nan 8.270 nan 0.000 0.589 108 R N -0.947 119.483 120.500 -0.116 0.000 2.668 108 R HA 0.520 4.860 4.340 0.000 0.000 0.272 108 R C -0.512 175.628 176.300 -0.267 0.000 1.019 108 R CA 0.073 56.006 56.100 -0.278 0.000 0.894 108 R CB 2.229 32.019 30.300 -0.850 0.000 1.228 108 R HN 0.352 nan 8.270 nan 0.000 0.460 109 G N 1.836 110.625 108.800 -0.017 0.000 2.482 109 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 109 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 109 G C -1.235 173.810 174.900 0.242 0.000 1.271 109 G CA -0.621 44.609 45.100 0.216 0.000 0.944 109 G HN 0.467 nan 8.290 nan 0.000 0.568 110 K N -0.821 119.735 120.400 0.261 0.000 2.568 110 K HA 0.656 4.976 4.320 0.000 0.000 0.273 110 K C -0.215 176.021 176.600 -0.607 0.000 0.951 110 K CA -0.239 56.035 56.287 -0.020 0.000 0.854 110 K CB 2.192 34.674 32.500 -0.029 0.000 1.424 110 K HN 1.760 nan 8.250 nan 0.000 0.427 111 G N 0.682 108.908 108.800 -0.956 0.000 2.559 111 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 111 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 111 G C -2.113 172.216 174.900 -0.951 0.000 1.424 111 G CA -0.493 43.720 45.100 -1.478 0.000 0.786 111 G HN 0.410 nan 8.290 nan 0.000 0.485 112 Q N -0.738 118.410 119.800 -1.088 0.000 2.375 112 Q HA 0.677 5.017 4.340 0.000 0.000 0.271 112 Q C -1.899 173.543 176.000 -0.930 0.000 1.074 112 Q CA -0.795 54.407 55.803 -1.002 0.000 0.808 112 Q CB 2.230 30.178 28.738 -1.316 0.000 1.327 112 Q HN 0.523 nan 8.270 nan 0.000 0.441 113 Y N 1.268 121.029 120.300 -0.899 0.000 2.377 113 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 113 Y C -0.660 174.930 175.900 -0.517 0.000 1.011 113 Y CA -0.593 57.065 58.100 -0.738 0.000 1.093 113 Y CB 2.083 39.904 38.460 -1.065 0.000 1.201 113 Y HN 0.362 nan 8.280 nan 0.000 0.455 114 V N 5.871 125.731 119.914 -0.090 0.000 2.483 114 V HA 0.514 4.634 4.120 0.000 0.000 0.297 114 V C -0.752 175.511 176.094 0.282 0.000 1.027 114 V CA -0.838 61.525 62.300 0.106 0.000 0.855 114 V CB 1.440 33.351 31.823 0.147 0.000 0.995 114 V HN 0.615 nan 8.190 nan 0.000 0.424 115 L N 3.478 124.878 121.223 0.295 0.000 2.401 115 L HA 0.951 5.291 4.340 0.000 0.000 0.266 115 L C -1.212 175.775 176.870 0.195 0.000 0.991 115 L CA -0.875 54.128 54.840 0.271 0.000 0.818 115 L CB 2.267 44.436 42.059 0.183 0.000 1.321 115 L HN 0.285 nan 8.230 nan 0.000 0.413 116 V N 2.515 122.472 119.914 0.072 0.000 2.409 116 V HA 0.429 4.549 4.120 0.000 0.000 0.291 116 V C -0.559 175.547 176.094 0.020 0.000 1.020 116 V CA -0.338 61.997 62.300 0.058 0.000 0.848 116 V CB 1.290 33.034 31.823 -0.132 0.000 0.990 116 V HN 0.552 nan 8.190 nan 0.000 0.430 117 Y N 6.431 126.773 120.300 0.071 0.000 2.300 117 Y HA 0.302 4.852 4.550 0.000 0.000 0.328 117 Y C -0.930 175.006 175.900 0.060 0.000 1.270 117 Y CA -1.973 56.163 58.100 0.059 0.000 1.352 117 Y CB 0.437 38.925 38.460 0.046 0.000 1.286 117 Y HN 0.412 nan 8.280 nan 0.000 0.536 118 P HA -0.197 nan 4.420 nan 0.000 0.218 118 P C 0.599 177.969 177.300 0.117 0.000 1.148 118 P CA 1.926 65.103 63.100 0.127 0.000 0.822 118 P CB 0.090 31.838 31.700 0.080 0.000 0.784 119 D N -1.247 119.229 120.400 0.127 0.000 2.392 119 D HA -0.045 4.595 4.640 0.000 0.000 0.228 119 D C 1.386 177.725 176.300 0.065 0.000 1.003 119 D CA 1.035 55.082 54.000 0.077 0.000 0.917 119 D CB -0.654 40.179 40.800 0.056 0.000 0.890 119 D HN 0.293 nan 8.370 nan 0.000 0.532 120 G N 0.776 109.631 108.800 0.092 0.000 2.213 120 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 120 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 120 G C 0.169 175.116 174.900 0.078 0.000 0.991 120 G CA 0.213 45.349 45.100 0.061 0.000 0.629 120 G HN 0.572 nan 8.290 nan 0.000 0.517 121 Q N 0.317 120.182 119.800 0.108 0.000 2.395 121 Q HA 0.475 4.815 4.340 0.000 0.000 0.271 121 Q C -0.466 175.649 176.000 0.192 0.000 1.026 121 Q CA 0.206 56.068 55.803 0.097 0.000 0.900 121 Q CB 0.846 29.584 28.738 -0.000 0.000 1.266 121 Q HN 0.337 nan 8.270 nan 0.000 0.430 122 V N 4.519 124.526 119.914 0.154 0.000 2.525 122 V HA 0.410 4.530 4.120 0.000 0.000 0.299 122 V C -0.953 175.261 176.094 0.200 0.000 1.034 122 V CA -0.652 61.760 62.300 0.187 0.000 0.863 122 V CB 1.736 33.633 31.823 0.123 0.000 0.999 122 V HN 0.840 nan 8.190 nan 0.000 0.423 123 K N 2.219 122.783 120.400 0.273 0.000 2.426 123 K HA 0.889 5.210 4.320 0.000 0.000 0.251 123 K C -0.943 175.812 176.600 0.258 0.000 0.941 123 K CA -0.675 55.767 56.287 0.258 0.000 0.808 123 K CB 2.513 35.188 32.500 0.292 0.000 1.265 123 K HN 0.436 nan 8.250 nan 0.000 0.432 124 S N 1.563 117.394 115.700 0.217 0.000 2.541 124 S HA 0.814 5.284 4.470 0.000 0.000 0.280 124 S C -1.718 172.981 174.600 0.165 0.000 1.112 124 S CA -0.800 57.472 58.200 0.121 0.000 0.925 124 S CB 0.510 63.770 63.200 0.100 0.000 1.067 124 S HN 0.603 nan 8.310 nan 0.000 0.479 125 F N 0.953 120.901 119.950 -0.003 0.000 2.641 125 F HA 0.653 5.180 4.527 0.000 0.000 0.308 125 F C -0.896 174.815 175.800 -0.149 0.000 1.105 125 F CA -1.106 56.855 58.000 -0.065 0.000 0.964 125 F CB 0.895 39.849 39.000 -0.075 0.000 1.294 125 F HN 0.325 nan 8.300 nan 0.000 0.442 126 K N 2.047 122.433 120.400 -0.023 0.000 2.185 126 K HA 0.672 4.992 4.320 0.000 0.000 0.271 126 K C -1.156 175.374 176.600 -0.117 0.000 1.013 126 K CA -0.960 55.230 56.287 -0.161 0.000 0.943 126 K CB 2.119 34.556 32.500 -0.106 0.000 0.998 126 K HN 0.560 nan 8.250 nan 0.000 0.468 127 V N 1.609 121.374 119.914 -0.247 0.000 2.417 127 V HA 0.696 4.816 4.120 0.000 0.000 0.291 127 V C 0.272 176.290 176.094 -0.127 0.000 1.024 127 V CA -0.390 61.763 62.300 -0.245 0.000 0.861 127 V CB 1.302 32.908 31.823 -0.361 0.000 0.985 127 V HN 1.045 nan 8.190 nan 0.000 0.436 128 G N 2.638 111.367 108.800 -0.118 0.000 2.349 128 G HA2 0.365 4.325 3.960 0.000 0.000 0.294 128 G HA3 0.365 4.325 3.960 0.000 0.000 0.294 128 G C -0.579 174.243 174.900 -0.131 0.000 1.380 128 G CA -0.598 44.416 45.100 -0.142 0.000 0.811 128 G HN 0.373 nan 8.290 nan 0.000 0.519 129 F N -0.300 119.742 119.950 0.152 0.000 2.743 129 F HA 0.129 4.656 4.527 0.000 0.000 0.297 129 F C 2.245 178.173 175.800 0.213 0.000 1.131 129 F CA 0.336 58.444 58.000 0.181 0.000 1.426 129 F CB 0.460 39.551 39.000 0.152 0.000 1.116 129 F HN 0.464 nan 8.300 nan 0.000 0.583 130 D N 0.541 121.105 120.400 0.273 0.000 2.106 130 D HA -0.320 4.320 4.640 0.000 0.000 0.191 130 D C 1.692 178.029 176.300 0.062 0.000 0.997 130 D CA 2.430 56.510 54.000 0.133 0.000 0.834 130 D CB -0.218 40.614 40.800 0.053 0.000 0.956 130 D HN 0.470 nan 8.370 nan 0.000 0.448 131 Y N -0.214 120.141 120.300 0.092 0.000 3.084 131 Y HA -0.445 4.105 4.550 0.000 0.000 0.488 131 Y C 1.435 177.368 175.900 0.056 0.000 1.033 131 Y CA 2.449 60.594 58.100 0.076 0.000 2.907 131 Y CB -1.768 36.752 38.460 0.101 0.000 0.791 131 Y HN 0.069 nan 8.280 nan 0.000 0.549 132 K N 0.516 120.529 120.400 -0.645 0.000 2.211 132 K HA -0.000 4.320 4.320 0.000 0.000 0.203 132 K C 0.791 177.294 176.600 -0.163 0.000 1.050 132 K CA 1.095 57.096 56.287 -0.476 0.000 0.945 132 K CB -0.202 32.015 32.500 -0.472 0.000 0.732 132 K HN 0.523 nan 8.250 nan 0.000 0.451 133 N N -0.154 118.483 118.700 -0.104 0.000 2.251 133 N HA 0.047 4.787 4.740 0.000 0.000 0.217 133 N C 0.391 175.906 175.510 0.008 0.000 1.124 133 N CA 0.598 53.628 53.050 -0.033 0.000 0.843 133 N CB 1.426 39.899 38.487 -0.024 0.000 1.024 133 N HN 0.328 nan 8.380 nan 0.000 0.501 134 G N 0.952 109.773 108.800 0.035 0.000 2.143 134 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 134 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 134 G C -0.159 174.787 174.900 0.076 0.000 0.981 134 G CA -0.155 44.983 45.100 0.063 0.000 0.665 134 G HN 0.411 nan 8.290 nan 0.000 0.528 135 E N -0.446 119.807 120.200 0.088 0.000 2.343 135 E HA 0.533 4.883 4.350 0.000 0.000 0.269 135 E C -0.275 176.388 176.600 0.105 0.000 1.047 135 E CA -0.499 55.944 56.400 0.072 0.000 0.874 135 E CB 2.677 32.412 29.700 0.058 0.000 1.033 135 E HN 0.216 nan 8.360 nan 0.000 0.409 136 V N 1.890 121.832 119.914 0.047 0.000 2.628 136 V HA 0.131 4.251 4.120 0.000 0.000 0.306 136 V C 0.247 176.393 176.094 0.087 0.000 1.045 136 V CA -0.087 62.252 62.300 0.065 0.000 0.905 136 V CB 1.989 33.812 31.823 -0.000 0.000 0.997 136 V HN 0.764 nan 8.190 nan 0.000 0.436 137 S N 4.015 119.824 115.700 0.181 0.000 2.502 137 S HA 0.295 4.765 4.470 0.000 0.000 0.215 137 S C 0.252 175.110 174.600 0.430 0.000 1.009 137 S CA 0.059 58.397 58.200 0.231 0.000 0.908 137 S CB 0.146 63.508 63.200 0.270 0.000 0.801 137 S HN 0.793 nan 8.310 nan 0.000 0.505 138 Q N -0.150 119.904 119.800 0.423 0.000 2.372 138 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 138 Q C -1.793 174.502 176.000 0.492 0.000 1.078 138 Q CA -0.847 55.160 55.803 0.340 0.000 0.806 138 Q CB 2.520 31.335 28.738 0.129 0.000 1.332 138 Q HN 0.506 nan 8.270 nan 0.000 0.435 139 W N -0.227 121.072 121.300 -0.001 0.000 3.573 139 W HA 0.650 5.310 4.660 0.000 0.000 0.306 139 W C -2.220 174.317 176.519 0.030 0.000 1.227 139 W CA -0.922 56.380 57.345 -0.072 0.000 1.212 139 W CB 0.419 29.778 29.460 -0.168 0.000 1.331 139 W HN 0.258 nan 8.180 nan 0.000 0.524 140 V N 4.489 124.475 119.914 0.119 0.000 2.417 140 V HA 0.569 4.689 4.120 0.000 0.000 0.291 140 V C -0.329 175.847 176.094 0.138 0.000 1.024 140 V CA -0.958 61.399 62.300 0.095 0.000 0.861 140 V CB 1.377 33.226 31.823 0.043 0.000 0.985 140 V HN 0.657 nan 8.190 nan 0.000 0.436 141 V N 6.538 126.554 119.914 0.170 0.000 2.357 141 V HA 0.660 4.780 4.120 0.000 0.000 0.284 141 V C -2.492 173.651 176.094 0.082 0.000 1.018 141 V CA -2.348 60.037 62.300 0.141 0.000 0.841 141 V CB 1.635 33.553 31.823 0.159 0.000 0.991 141 V HN 0.746 nan 8.190 nan 0.000 0.437 142 P HA 0.199 nan 4.420 nan 0.000 0.266 142 P C 0.550 177.842 177.300 -0.015 0.000 1.193 142 P CA 0.622 63.742 63.100 0.033 0.000 0.770 142 P CB 0.363 32.107 31.700 0.073 0.000 0.836 143 G N 1.043 109.833 108.800 -0.016 0.000 2.559 143 G HA2 0.322 4.282 3.960 0.000 0.000 0.235 143 G HA3 0.322 4.282 3.960 0.000 0.000 0.235 143 G C 0.993 175.841 174.900 -0.087 0.000 1.266 143 G CA 0.172 45.245 45.100 -0.046 0.000 0.847 143 G HN 0.887 nan 8.290 nan 0.000 0.583 144 G N -0.971 107.741 108.800 -0.146 0.000 2.179 144 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 144 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 144 G C 0.215 174.941 174.900 -0.291 0.000 0.977 144 G CA 0.409 45.385 45.100 -0.206 0.000 0.641 144 G HN 1.385 nan 8.290 nan 0.000 0.533 145 V N 1.296 121.035 119.914 -0.292 0.000 2.370 145 V HA 0.598 4.718 4.120 0.000 0.000 0.279 145 V C 0.553 176.466 176.094 -0.301 0.000 1.029 145 V CA -0.914 61.172 62.300 -0.357 0.000 0.870 145 V CB 1.155 32.694 31.823 -0.473 0.000 0.984 145 V HN 0.220 nan 8.190 nan 0.000 0.451 146 F N 4.796 124.647 119.950 -0.166 0.000 2.538 146 F HA 0.335 4.862 4.527 0.000 0.000 0.371 146 F C 0.751 176.565 175.800 0.024 0.000 1.087 146 F CA 0.242 58.183 58.000 -0.097 0.000 1.250 146 F CB 0.623 39.495 39.000 -0.213 0.000 1.110 146 F HN 0.504 nan 8.300 nan 0.000 0.570 147 K N 2.944 123.516 120.400 0.287 0.000 2.426 147 K HA 0.946 5.266 4.320 0.000 0.000 0.251 147 K C -1.777 174.923 176.600 0.168 0.000 0.941 147 K CA -1.014 55.429 56.287 0.261 0.000 0.808 147 K CB 2.357 34.944 32.500 0.145 0.000 1.265 147 K HN 0.604 nan 8.250 nan 0.000 0.432 148 A N 0.852 123.664 122.820 -0.014 0.000 2.569 148 A HA 0.821 5.141 4.320 0.000 0.000 0.290 148 A C -1.333 176.023 177.584 -0.379 0.000 1.136 148 A CA -0.534 51.282 52.037 -0.367 0.000 0.710 148 A CB 1.783 20.087 19.000 -1.160 0.000 1.303 148 A HN 1.069 nan 8.150 nan 0.000 0.413 149 S N -0.666 114.817 115.700 -0.363 0.000 2.543 149 S HA 0.791 5.261 4.470 0.000 0.000 0.274 149 S C -0.974 173.533 174.600 -0.155 0.000 1.149 149 S CA -0.638 57.251 58.200 -0.517 0.000 0.866 149 S CB 0.767 63.404 63.200 -0.939 0.000 1.111 149 S HN 1.850 nan 8.310 nan 0.000 0.457 150 F N 1.090 120.867 119.950 -0.289 0.000 2.576 150 F HA 0.744 5.271 4.527 0.000 0.000 0.313 150 F C -0.583 175.072 175.800 -0.242 0.000 1.078 150 F CA -1.561 56.347 58.000 -0.154 0.000 0.921 150 F CB 1.032 40.037 39.000 0.008 0.000 1.232 150 F HN 0.704 nan 8.300 nan 0.000 0.459 151 L N 4.448 125.658 121.223 -0.022 0.000 2.416 151 L HA 0.432 4.772 4.340 0.000 0.000 0.272 151 L C -1.135 175.749 176.870 0.024 0.000 1.161 151 L CA -0.049 54.689 54.840 -0.170 0.000 0.845 151 L CB 1.001 42.963 42.059 -0.162 0.000 1.119 151 L HN 0.783 nan 8.230 nan 0.000 0.464 152 L N 6.833 127.999 121.223 -0.095 0.000 2.325 152 L HA 0.516 4.856 4.340 0.000 0.000 0.278 152 L C -2.051 174.944 176.870 0.209 0.000 1.023 152 L CA -1.993 52.895 54.840 0.079 0.000 0.811 152 L CB 1.989 43.987 42.059 -0.101 0.000 1.249 152 L HN 0.532 nan 8.230 nan 0.000 0.431 153 P HA 0.069 nan 4.420 nan 0.000 0.268 153 P C -1.596 175.798 177.300 0.156 0.000 1.205 153 P CA -0.097 63.177 63.100 0.291 0.000 0.771 153 P CB 0.449 32.219 31.700 0.118 0.000 0.858 154 N N -0.490 118.307 118.700 0.162 0.000 2.516 154 N HA 0.125 4.865 4.740 0.000 0.000 0.268 154 N C 0.039 175.632 175.510 0.138 0.000 1.096 154 N CA -0.804 52.327 53.050 0.135 0.000 0.954 154 N CB 0.965 39.542 38.487 0.150 0.000 1.676 154 N HN 0.166 nan 8.380 nan 0.000 0.490 155 E N 0.576 120.844 120.200 0.114 0.000 2.158 155 E HA -0.192 4.158 4.350 0.000 0.000 0.191 155 E C 0.943 177.619 176.600 0.126 0.000 0.982 155 E CA 1.110 57.570 56.400 0.099 0.000 0.823 155 E CB 0.012 29.757 29.700 0.074 0.000 0.766 155 E HN 0.874 nan 8.360 nan 0.000 0.468 156 E N 0.368 120.664 120.200 0.159 0.000 2.333 156 E HA -0.203 4.147 4.350 0.000 0.000 0.200 156 E C 0.699 177.485 176.600 0.310 0.000 1.010 156 E CA 0.876 57.395 56.400 0.198 0.000 0.841 156 E CB -0.030 29.791 29.700 0.202 0.000 0.757 156 E HN 0.213 nan 8.360 nan 0.000 0.508 157 F N 1.504 121.495 119.950 0.068 0.000 2.608 157 F HA 0.205 4.732 4.527 0.000 0.000 0.383 157 F C -0.999 174.814 175.800 0.021 0.000 1.371 157 F CA -0.980 57.047 58.000 0.045 0.000 1.123 157 F CB 0.450 39.492 39.000 0.069 0.000 1.207 157 F HN -0.138 nan 8.300 nan 0.000 0.512 158 D N 1.663 122.048 120.400 -0.024 0.000 2.704 158 D HA -0.286 4.354 4.640 0.000 0.000 0.232 158 D C -0.099 176.170 176.300 -0.052 0.000 1.183 158 D CA 1.252 55.206 54.000 -0.077 0.000 0.647 158 D CB -1.054 39.631 40.800 -0.191 0.000 1.013 158 D HN 0.586 nan 8.370 nan 0.000 0.415 159 N N -1.838 116.902 118.700 0.067 0.000 2.740 159 N HA -0.171 4.569 4.740 0.000 0.000 0.248 159 N C 0.554 176.069 175.510 0.007 0.000 1.062 159 N CA 1.524 54.624 53.050 0.084 0.000 0.704 159 N CB -1.262 37.303 38.487 0.131 0.000 0.968 159 N HN 0.593 nan 8.380 nan 0.000 0.547 160 G N -0.622 108.269 108.800 0.150 0.000 2.454 160 G HA2 0.676 4.636 3.960 0.000 0.000 0.329 160 G HA3 0.676 4.636 3.960 0.000 0.000 0.329 160 G C -1.331 173.950 174.900 0.635 0.000 1.177 160 G CA -0.522 44.753 45.100 0.292 0.000 0.951 160 G HN 0.130 nan 8.290 nan 0.000 0.485 161 F N 2.411 122.515 119.950 0.257 0.000 2.577 161 F HA 0.531 5.058 4.527 0.000 0.000 0.344 161 F C -1.192 174.663 175.800 0.093 0.000 1.145 161 F CA -1.665 56.407 58.000 0.120 0.000 0.996 161 F CB 1.491 40.514 39.000 0.039 0.000 1.248 161 F HN 0.317 nan 8.300 nan 0.000 0.447 162 L N 8.847 129.937 121.223 -0.223 0.000 2.349 162 L HA 0.690 5.030 4.340 0.000 0.000 0.278 162 L C -1.067 175.660 176.870 -0.239 0.000 0.996 162 L CA -0.519 54.181 54.840 -0.233 0.000 0.825 162 L CB 1.466 43.378 42.059 -0.245 0.000 1.243 162 L HN 0.802 nan 8.230 nan 0.000 0.412 163 I N 0.817 121.323 120.570 -0.107 0.000 3.343 163 I HA 0.680 4.850 4.170 0.000 0.000 0.315 163 I C -1.018 175.198 176.117 0.165 0.000 1.153 163 I CA -0.618 60.687 61.300 0.008 0.000 0.952 163 I CB 2.589 40.591 38.000 0.004 0.000 1.287 163 I HN 0.440 nan 8.210 nan 0.000 0.472 164 S N 0.571 116.314 115.700 0.072 0.000 2.536 164 S HA 0.529 4.999 4.470 0.000 0.000 0.287 164 S C -1.108 173.419 174.600 -0.121 0.000 1.101 164 S CA -0.650 57.564 58.200 0.023 0.000 0.950 164 S CB 1.863 65.040 63.200 -0.039 0.000 1.056 164 S HN 0.642 nan 8.310 nan 0.000 0.481 165 E N 0.971 121.081 120.200 -0.150 0.000 2.256 165 E HA 0.661 5.011 4.350 0.000 0.000 0.267 165 E C -1.451 175.012 176.600 -0.228 0.000 0.892 165 E CA -0.816 55.404 56.400 -0.301 0.000 0.775 165 E CB 2.202 31.713 29.700 -0.315 0.000 1.207 165 E HN 0.253 nan 8.360 nan 0.000 0.420 166 V N 2.763 122.527 119.914 -0.251 0.000 2.482 166 V HA 0.273 4.393 4.120 0.000 0.000 0.295 166 V C -0.781 175.231 176.094 -0.136 0.000 1.026 166 V CA -0.734 61.470 62.300 -0.160 0.000 0.856 166 V CB 1.854 33.595 31.823 -0.137 0.000 1.001 166 V HN 0.398 nan 8.190 nan 0.000 0.424 167 V N 5.674 125.543 119.914 -0.076 0.000 2.459 167 V HA 0.710 4.830 4.120 0.000 0.000 0.295 167 V C -0.394 175.689 176.094 -0.018 0.000 1.029 167 V CA -0.650 61.630 62.300 -0.035 0.000 0.874 167 V CB 1.976 33.818 31.823 0.032 0.000 0.985 167 V HN 0.683 nan 8.190 nan 0.000 0.438 168 V N 6.161 126.062 119.914 -0.022 0.000 2.623 168 V HA 0.711 4.831 4.120 0.000 0.000 0.304 168 V C -2.670 173.412 176.094 -0.019 0.000 1.054 168 V CA -1.997 60.292 62.300 -0.018 0.000 0.882 168 V CB 2.368 34.178 31.823 -0.023 0.000 1.002 168 V HN 0.784 nan 8.190 nan 0.000 0.424 169 P HA 0.285 nan 4.420 nan 0.000 0.269 169 P C 0.493 177.782 177.300 -0.018 0.000 1.217 169 P CA 0.536 63.623 63.100 -0.021 0.000 0.783 169 P CB 0.345 32.026 31.700 -0.031 0.000 0.898 170 G N 1.247 110.040 108.800 -0.012 0.000 2.568 170 G HA2 0.020 3.980 3.960 0.000 0.000 0.231 170 G HA3 0.020 3.980 3.960 0.000 0.000 0.231 170 G C -0.329 174.569 174.900 -0.003 0.000 1.261 170 G CA -0.397 44.707 45.100 0.007 0.000 0.855 170 G HN 0.431 nan 8.290 nan 0.000 0.576 171 F N 1.310 121.206 119.950 -0.090 0.000 2.628 171 F HA 0.235 4.762 4.527 0.000 0.000 0.362 171 F C 0.469 176.163 175.800 -0.177 0.000 1.148 171 F CA 0.639 58.565 58.000 -0.125 0.000 1.352 171 F CB 0.744 39.653 39.000 -0.151 0.000 1.081 171 F HN 0.443 nan 8.300 nan 0.000 0.605 172 D N 4.729 124.205 120.400 -1.539 0.000 2.886 172 D HA 0.070 4.710 4.640 0.000 0.000 0.216 172 D C 0.421 175.946 176.300 -1.291 0.000 1.256 172 D CA -0.447 52.879 54.000 -1.124 0.000 0.844 172 D CB 0.835 41.349 40.800 -0.476 0.000 1.669 172 D HN 0.473 nan 8.370 nan 0.000 0.513 173 F N 1.521 121.133 119.950 -0.565 0.000 2.236 173 F HA -0.164 4.363 4.527 0.000 0.000 0.302 173 F C 2.179 177.895 175.800 -0.140 0.000 1.073 173 F CA 1.107 58.980 58.000 -0.211 0.000 1.336 173 F CB 0.188 39.183 39.000 -0.009 0.000 1.040 173 F HN 0.417 nan 8.300 nan 0.000 0.507 174 E N -0.271 119.907 120.200 -0.037 0.000 2.216 174 E HA -0.135 4.215 4.350 0.000 0.000 0.192 174 E C 0.888 177.451 176.600 -0.062 0.000 0.988 174 E CA 0.954 57.339 56.400 -0.026 0.000 0.834 174 E CB -0.194 29.482 29.700 -0.040 0.000 0.772 174 E HN 0.482 nan 8.360 nan 0.000 0.479 175 D N 0.126 120.437 120.400 -0.149 0.000 2.319 175 D HA -0.005 4.635 4.640 0.000 0.000 0.230 175 D C 0.012 176.312 176.300 -0.001 0.000 1.094 175 D CA 0.476 54.410 54.000 -0.111 0.000 0.856 175 D CB -0.117 40.581 40.800 -0.171 0.000 0.915 175 D HN 0.198 nan 8.370 nan 0.000 0.517 176 H N 0.358 119.402 119.070 -0.043 0.000 2.637 176 H HA 0.476 5.032 4.556 0.000 0.000 0.363 176 H C -0.817 174.529 175.328 0.029 0.000 1.131 176 H CA -0.464 55.650 56.048 0.109 0.000 1.183 176 H CB 1.691 31.667 29.762 0.357 0.000 1.637 176 H HN -0.103 nan 8.280 nan 0.000 0.531 177 T N 2.818 117.128 114.554 -0.407 0.000 3.159 177 T HA 0.406 4.756 4.350 0.000 0.000 0.343 177 T C -1.253 173.302 174.700 -0.241 0.000 1.364 177 T CA -0.951 60.933 62.100 -0.360 0.000 1.102 177 T CB 0.329 69.077 68.868 -0.200 0.000 1.263 177 T HN 0.386 nan 8.240 nan 0.000 0.477 178 F N 1.665 121.737 119.950 0.202 0.000 2.450 178 F HA 0.858 5.385 4.527 0.000 0.000 0.328 178 F C -0.207 175.828 175.800 0.391 0.000 1.068 178 F CA -2.388 55.836 58.000 0.373 0.000 1.007 178 F CB 0.187 39.437 39.000 0.417 0.000 1.251 178 F HN 0.596 nan 8.300 nan 0.000 0.492 179 L N 2.818 124.416 121.223 0.625 0.000 2.455 179 L HA 0.210 4.550 4.340 0.000 0.000 0.272 179 L C 1.144 178.207 176.870 0.322 0.000 1.174 179 L CA 0.339 55.264 54.840 0.142 0.000 0.869 179 L CB 0.390 42.327 42.059 -0.202 0.000 1.130 179 L HN 0.725 nan 8.230 nan 0.000 0.474 180 K N 2.949 123.474 120.400 0.208 0.000 1.965 180 K HA 0.080 4.400 4.320 0.000 0.000 0.214 180 K C 0.658 177.345 176.600 0.145 0.000 1.046 180 K CA 1.299 57.709 56.287 0.204 0.000 0.944 180 K CB -0.210 32.364 32.500 0.124 0.000 0.726 180 K HN 0.908 nan 8.250 nan 0.000 0.441 181 G N -1.085 107.762 108.800 0.078 0.000 2.634 181 G HA2 0.042 4.002 3.960 0.000 0.000 0.309 181 G HA3 0.042 4.002 3.960 0.000 0.000 0.309 181 G C -0.456 174.462 174.900 0.030 0.000 1.299 181 G CA -0.473 44.669 45.100 0.069 0.000 0.798 181 G HN 0.152 nan 8.290 nan 0.000 0.490 182 E N -0.406 119.813 120.200 0.033 0.000 2.265 182 E HA -0.127 4.223 4.350 0.000 0.000 0.196 182 E C 1.280 177.887 176.600 0.012 0.000 0.996 182 E CA 1.196 57.608 56.400 0.020 0.000 0.832 182 E CB 0.034 29.752 29.700 0.030 0.000 0.756 182 E HN 0.456 nan 8.360 nan 0.000 0.491 183 D N 0.341 120.751 120.400 0.018 0.000 2.144 183 D HA -0.180 4.460 4.640 0.000 0.000 0.200 183 D C 1.737 178.050 176.300 0.022 0.000 0.978 183 D CA 0.953 54.965 54.000 0.022 0.000 0.833 183 D CB -0.004 40.808 40.800 0.019 0.000 0.961 183 D HN 0.357 nan 8.370 nan 0.000 0.470 184 E N 0.562 120.759 120.200 -0.004 0.000 2.158 184 E HA -0.051 4.299 4.350 0.000 0.000 0.191 184 E C 2.400 178.962 176.600 -0.063 0.000 0.982 184 E CA 0.023 56.409 56.400 -0.024 0.000 0.823 184 E CB 0.080 29.741 29.700 -0.066 0.000 0.766 184 E HN 0.155 nan 8.360 nan 0.000 0.468 185 L N 0.770 121.932 121.223 -0.101 0.000 2.046 185 L HA -0.204 4.136 4.340 0.000 0.000 0.208 185 L C 2.456 179.287 176.870 -0.064 0.000 1.077 185 L CA 1.374 56.130 54.840 -0.141 0.000 0.747 185 L CB -0.178 41.819 42.059 -0.104 0.000 0.896 185 L HN 0.121 nan 8.230 nan 0.000 0.432 186 K N -1.279 119.114 120.400 -0.011 0.000 2.057 186 K HA -0.217 4.103 4.320 0.000 0.000 0.207 186 K C 1.634 178.245 176.600 0.019 0.000 1.049 186 K CA 0.901 57.194 56.287 0.010 0.000 0.931 186 K CB -0.209 32.310 32.500 0.032 0.000 0.714 186 K HN 0.316 nan 8.250 nan 0.000 0.440 187 H N 0.561 119.611 119.070 -0.032 0.000 2.682 187 H HA -0.005 4.551 4.556 0.000 0.000 0.293 187 H C 0.081 175.399 175.328 -0.017 0.000 1.080 187 H CA 0.653 56.690 56.048 -0.018 0.000 1.189 187 H CB 0.189 29.944 29.762 -0.011 0.000 1.311 187 H HN 0.101 nan 8.280 nan 0.000 0.599 188 L N -4.265 116.915 121.223 -0.072 0.000 4.747 188 L HA 0.142 4.482 4.340 0.000 0.000 0.474 188 L C 0.378 177.218 176.870 -0.050 0.000 0.968 188 L CA 0.000 54.805 54.840 -0.059 0.000 1.822 188 L CB -0.531 41.535 42.059 0.011 0.000 1.767 188 L HN -0.044 nan 8.230 nan 0.000 0.617 189 V N 0.350 120.230 119.914 -0.057 0.000 3.485 189 V HA 0.821 4.941 4.120 0.000 0.000 0.280 189 V C 1.012 177.090 176.094 -0.027 0.000 1.495 189 V CA 0.395 62.672 62.300 -0.038 0.000 1.018 189 V CB 0.619 32.409 31.823 -0.055 0.000 0.818 189 V HN 0.840 nan 8.190 nan 0.000 0.436 190 G N 1.945 110.723 108.800 -0.037 0.000 2.788 190 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 190 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 190 G C -1.502 173.393 174.900 -0.009 0.000 1.147 190 G CA -0.178 44.908 45.100 -0.025 0.000 0.755 190 G HN 0.092 nan 8.290 nan 0.000 0.634 191 P HA -0.208 nan 4.420 nan 0.000 0.216 191 P C 1.394 178.701 177.300 0.012 0.000 1.154 191 P CA 2.322 65.426 63.100 0.007 0.000 0.865 191 P CB 0.048 31.753 31.700 0.008 0.000 0.789 192 E N -0.043 120.165 120.200 0.012 0.000 2.170 192 E HA -0.116 4.234 4.350 0.000 0.000 0.191 192 E C 2.149 178.764 176.600 0.026 0.000 0.981 192 E CA 0.426 56.837 56.400 0.018 0.000 0.830 192 E CB -0.435 29.275 29.700 0.016 0.000 0.775 192 E HN -0.003 nan 8.360 nan 0.000 0.470 193 K N 1.596 122.010 120.400 0.023 0.000 2.148 193 K HA 0.006 4.326 4.320 0.000 0.000 0.204 193 K C 2.003 178.627 176.600 0.039 0.000 1.050 193 K CA 1.397 57.705 56.287 0.034 0.000 0.942 193 K CB -0.508 32.009 32.500 0.027 0.000 0.724 193 K HN 0.230 nan 8.250 nan 0.000 0.446 194 A N 0.407 123.241 122.820 0.023 0.000 1.933 194 A HA -0.036 4.284 4.320 0.000 0.000 0.218 194 A C 2.335 179.946 177.584 0.044 0.000 1.175 194 A CA 1.861 53.912 52.037 0.022 0.000 0.628 194 A CB -0.927 18.077 19.000 0.006 0.000 0.814 194 A HN 0.386 nan 8.150 nan 0.000 0.444 195 A N -0.318 122.528 122.820 0.044 0.000 1.877 195 A HA -0.208 4.112 4.320 0.000 0.000 0.216 195 A C 2.052 179.685 177.584 0.081 0.000 1.186 195 A CA 1.785 53.853 52.037 0.052 0.000 0.620 195 A CB -0.574 18.448 19.000 0.037 0.000 0.822 195 A HN 0.646 nan 8.150 nan 0.000 0.443 196 E N -0.265 119.985 120.200 0.084 0.000 2.153 196 E HA -0.117 4.233 4.350 0.000 0.000 0.194 196 E C 1.267 177.986 176.600 0.198 0.000 0.988 196 E CA 0.943 57.416 56.400 0.121 0.000 0.811 196 E CB -0.122 29.637 29.700 0.097 0.000 0.746 196 E HN 0.637 nan 8.360 nan 0.000 0.466 197 L N -0.037 121.264 121.223 0.131 0.000 2.653 197 L HA 0.240 4.580 4.340 0.000 0.000 0.231 197 L C 2.081 178.952 176.870 0.001 0.000 1.153 197 L CA 0.053 54.933 54.840 0.066 0.000 0.933 197 L CB 0.140 42.296 42.059 0.161 0.000 1.175 197 L HN 0.105 nan 8.230 nan 0.000 0.473 198 A N 1.547 124.413 122.820 0.077 0.000 1.883 198 A HA -0.256 4.064 4.320 0.000 0.000 0.217 198 A C 2.044 179.634 177.584 0.010 0.000 1.186 198 A CA 1.757 53.830 52.037 0.059 0.000 0.624 198 A CB -0.756 18.296 19.000 0.086 0.000 0.822 198 A HN 0.575 nan 8.150 nan 0.000 0.444 199 F N -0.619 119.300 119.950 -0.052 0.000 2.373 199 F HA 0.023 4.550 4.527 0.000 0.000 0.300 199 F C 1.228 176.943 175.800 -0.141 0.000 1.080 199 F CA 1.000 58.943 58.000 -0.095 0.000 1.417 199 F CB -0.419 38.503 39.000 -0.131 0.000 1.070 199 F HN 0.076 nan 8.300 nan 0.000 0.546 200 L N 0.233 120.879 121.223 -0.961 0.000 2.611 200 L HA 0.437 4.777 4.340 0.000 0.000 0.229 200 L C 0.987 177.492 176.870 -0.609 0.000 1.137 200 L CA -0.041 54.234 54.840 -0.941 0.000 0.901 200 L CB -0.491 40.782 42.059 -1.309 0.000 1.098 200 L HN 0.339 nan 8.230 nan 0.000 0.456 201 A N -2.037 120.632 122.820 -0.250 0.000 2.437 201 A HA 0.588 4.908 4.320 0.000 0.000 0.288 201 A C -0.454 177.059 177.584 -0.119 0.000 1.201 201 A CA -0.630 51.369 52.037 -0.062 0.000 0.795 201 A CB 0.819 19.922 19.000 0.171 0.000 1.359 201 A HN 0.010 nan 8.150 nan 0.000 0.435 202 H N -0.738 118.343 119.070 0.019 0.000 2.309 202 H HA 0.550 5.106 4.556 0.000 0.000 0.341 202 H C 0.903 176.226 175.328 -0.008 0.000 1.677 202 H CA 1.064 57.100 56.048 -0.021 0.000 1.440 202 H CB 0.119 29.838 29.762 -0.070 0.000 1.693 202 H HN 0.963 nan 8.280 nan 0.000 0.608 203 H N 0.000 119.165 119.070 0.159 0.000 2.539 203 H HA 0.000 4.556 4.556 0.000 0.000 0.296 203 H CA 0.000 56.094 56.048 0.076 0.000 1.023 203 H CB 0.000 29.795 29.762 0.055 0.000 1.292 203 H HN 0.000 nan 8.280 nan 0.000 0.496