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 2dnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDX DATA SEQUENCE XXXXXXDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 1 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 2 K N 4.737 125.164 120.400 0.044 0.000 2.307 2 K HA 0.785 5.105 4.320 -0.001 0.000 0.263 2 K C -1.390 175.295 176.600 0.142 0.000 0.973 2 K CA -0.349 56.006 56.287 0.113 0.000 0.846 2 K CB 1.022 33.625 32.500 0.171 0.000 1.100 2 K HN 0.564 nan 8.250 nan 0.000 0.438 3 I N 2.914 123.500 120.570 0.027 0.000 2.474 3 I HA 0.637 4.807 4.170 -0.001 0.000 0.294 3 I C -0.500 175.463 176.117 -0.257 0.000 1.005 3 I CA -0.952 60.308 61.300 -0.067 0.000 1.113 3 I CB 2.062 40.026 38.000 -0.060 0.000 1.289 3 I HN 0.652 nan 8.210 nan 0.000 0.436 4 A N 4.129 126.715 122.820 -0.391 0.000 2.556 4 A HA 0.948 5.268 4.320 -0.001 0.000 0.294 4 A C -1.368 176.069 177.584 -0.244 0.000 1.091 4 A CA -0.669 51.053 52.037 -0.526 0.000 0.704 4 A CB 1.925 20.154 19.000 -1.285 0.000 1.300 4 A HN 0.809 nan 8.150 nan 0.000 0.406 5 A N 0.699 123.424 122.820 -0.159 0.000 2.330 5 A HA 0.750 5.069 4.320 -0.001 0.000 0.313 5 A C -1.560 176.075 177.584 0.085 0.000 1.124 5 A CA -0.334 51.670 52.037 -0.053 0.000 0.774 5 A CB 0.711 19.668 19.000 -0.071 0.000 1.198 5 A HN 1.539 nan 8.150 nan 0.000 0.465 6 F N 3.562 123.452 119.950 -0.100 0.000 2.579 6 F HA 0.424 4.950 4.527 -0.001 0.000 0.325 6 F C -0.681 175.066 175.800 -0.089 0.000 1.162 6 F CA -1.703 56.273 58.000 -0.040 0.000 0.946 6 F CB 1.730 40.736 39.000 0.009 0.000 1.211 6 F HN 0.572 nan 8.300 nan 0.000 0.447 7 N N 7.059 125.783 118.700 0.041 0.000 2.406 7 N HA 0.255 4.994 4.740 -0.001 0.000 0.251 7 N C -0.918 174.331 175.510 -0.435 0.000 1.069 7 N CA -0.036 52.832 53.050 -0.305 0.000 0.947 7 N CB 0.335 38.483 38.487 -0.564 0.000 1.111 7 N HN 0.613 nan 8.380 nan 0.000 0.497 8 I N 3.317 123.557 120.570 -0.550 0.000 2.306 8 I HA 0.197 4.366 4.170 -0.001 0.000 0.288 8 I C 0.838 176.861 176.117 -0.157 0.000 1.036 8 I CA -0.959 60.033 61.300 -0.514 0.000 1.221 8 I CB 0.626 38.312 38.000 -0.523 0.000 1.385 8 I HN 0.370 nan 8.210 nan 0.000 0.472 9 R N 5.888 126.357 120.500 -0.051 0.000 2.526 9 R HA -0.067 4.273 4.340 -0.001 0.000 0.319 9 R C 0.144 176.465 176.300 0.035 0.000 0.888 9 R CA 0.653 56.769 56.100 0.026 0.000 1.127 9 R CB -0.136 30.216 30.300 0.087 0.000 0.888 9 R HN 0.792 nan 8.270 nan 0.000 0.410 10 T N 4.335 118.918 114.554 0.049 0.000 3.433 10 T HA -0.281 4.068 4.350 -0.001 0.000 0.412 10 T C -0.098 174.623 174.700 0.035 0.000 0.768 10 T CA 1.072 63.203 62.100 0.052 0.000 2.077 10 T CB -1.598 67.300 68.868 0.050 0.000 1.700 10 T HN 0.543 nan 8.240 nan 0.000 0.666 11 F N 1.912 121.806 119.950 -0.093 0.000 2.541 11 F HA 0.476 5.002 4.527 -0.001 0.000 0.378 11 F C 0.952 176.706 175.800 -0.077 0.000 1.068 11 F CA 1.151 59.089 58.000 -0.103 0.000 1.199 11 F CB 0.008 38.923 39.000 -0.142 0.000 1.091 11 F HN 0.498 nan 8.300 nan 0.000 0.555 12 G N 4.586 113.028 108.800 -0.597 0.000 2.554 12 G HA2 0.126 4.086 3.960 -0.001 0.000 0.306 12 G HA3 0.126 4.086 3.960 -0.001 0.000 0.306 12 G C -0.142 174.510 174.900 -0.414 0.000 1.320 12 G CA -0.524 44.340 45.100 -0.393 0.000 0.800 12 G HN 0.479 nan 8.290 nan 0.000 0.481 13 E N -0.631 119.434 120.200 -0.225 0.000 2.085 13 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 13 E C 2.530 179.048 176.600 -0.137 0.000 0.994 13 E CA 1.895 58.200 56.400 -0.159 0.000 0.801 13 E CB -0.120 29.531 29.700 -0.082 0.000 0.743 13 E HN 0.425 nan 8.360 nan 0.000 0.453 14 T N 1.096 115.581 114.554 -0.116 0.000 2.652 14 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 14 T C 1.869 176.514 174.700 -0.091 0.000 1.039 14 T CA 1.568 63.620 62.100 -0.080 0.000 1.153 14 T CB -0.148 68.689 68.868 -0.053 0.000 0.863 14 T HN 0.107 nan 8.240 nan 0.000 0.428 15 K N 0.152 120.469 120.400 -0.138 0.000 2.057 15 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 15 K C 2.175 178.695 176.600 -0.134 0.000 1.050 15 K CA 1.035 57.246 56.287 -0.127 0.000 0.935 15 K CB -0.087 32.323 32.500 -0.151 0.000 0.715 15 K HN 0.126 nan 8.250 nan 0.000 0.439 16 M N 0.582 120.050 119.600 -0.221 0.000 2.476 16 M HA -0.028 4.452 4.480 -0.001 0.000 0.262 16 M C 1.665 177.959 176.300 -0.010 0.000 1.079 16 M CA 1.188 56.410 55.300 -0.130 0.000 1.104 16 M CB -0.218 32.257 32.600 -0.209 0.000 1.409 16 M HN 0.006 nan 8.290 nan 0.000 0.467 17 S N 0.371 116.052 115.700 -0.033 0.000 2.528 17 S HA 0.039 4.508 4.470 -0.001 0.000 0.219 17 S C 0.906 175.515 174.600 0.015 0.000 0.985 17 S CA -0.106 58.096 58.200 0.002 0.000 0.914 17 S CB -0.160 63.029 63.200 -0.018 0.000 0.776 17 S HN 0.439 nan 8.310 nan 0.000 0.526 18 N N 1.738 120.440 118.700 0.003 0.000 2.414 18 N HA 0.330 5.070 4.740 -0.001 0.000 0.256 18 N C 0.705 176.219 175.510 0.007 0.000 1.029 18 N CA 0.033 53.089 53.050 0.010 0.000 0.948 18 N CB 1.356 39.849 38.487 0.010 0.000 1.102 18 N HN 0.090 nan 8.380 nan 0.000 0.496 19 A N 3.291 126.118 122.820 0.011 0.000 1.972 19 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 19 A C 1.843 179.382 177.584 -0.075 0.000 1.169 19 A CA 1.830 53.855 52.037 -0.020 0.000 0.635 19 A CB -0.603 18.404 19.000 0.011 0.000 0.810 19 A HN 0.731 nan 8.150 nan 0.000 0.446 20 T N 0.690 115.230 114.554 -0.023 0.000 2.737 20 T HA -0.073 4.276 4.350 -0.001 0.000 0.265 20 T C 1.845 176.584 174.700 0.065 0.000 1.038 20 T CA 1.400 63.501 62.100 0.001 0.000 1.144 20 T CB -0.424 68.496 68.868 0.087 0.000 0.866 20 T HN 0.370 nan 8.240 nan 0.000 0.434 21 L N 1.015 122.290 121.223 0.086 0.000 2.017 21 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 21 L C 3.205 180.098 176.870 0.038 0.000 1.073 21 L CA 1.412 56.318 54.840 0.111 0.000 0.745 21 L CB -0.974 41.123 42.059 0.063 0.000 0.894 21 L HN 0.266 nan 8.230 nan 0.000 0.432 22 A N 0.595 123.376 122.820 -0.064 0.000 1.892 22 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 22 A C 2.575 179.978 177.584 -0.302 0.000 1.188 22 A CA 2.515 54.440 52.037 -0.187 0.000 0.631 22 A CB -0.922 17.913 19.000 -0.275 0.000 0.822 22 A HN 0.557 nan 8.150 nan 0.000 0.447 23 S N -1.303 114.185 115.700 -0.353 0.000 2.370 23 S HA -0.246 4.224 4.470 -0.001 0.000 0.226 23 S C 1.916 176.304 174.600 -0.353 0.000 1.033 23 S CA 1.782 59.733 58.200 -0.415 0.000 1.011 23 S CB -0.843 62.081 63.200 -0.460 0.000 0.852 23 S HN 0.553 nan 8.310 nan 0.000 0.457 24 Y N 1.638 121.856 120.300 -0.137 0.000 2.242 24 Y HA 0.174 4.724 4.550 -0.001 0.000 0.291 24 Y C 2.334 178.208 175.900 -0.043 0.000 1.137 24 Y CA 0.703 58.740 58.100 -0.105 0.000 1.181 24 Y CB -0.504 37.928 38.460 -0.046 0.000 0.989 24 Y HN 0.266 nan 8.280 nan 0.000 0.527 25 I N -1.270 119.369 120.570 0.115 0.000 2.179 25 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 25 I C 2.145 178.305 176.117 0.071 0.000 1.088 25 I CA 1.001 62.378 61.300 0.129 0.000 1.357 25 I CB -0.627 37.453 38.000 0.134 0.000 1.051 25 I HN 0.000 nan 8.210 nan 0.000 0.409 26 V N 0.761 120.653 119.914 -0.036 0.000 2.287 26 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 26 V C 2.639 178.703 176.094 -0.050 0.000 1.053 26 V CA 1.972 64.228 62.300 -0.074 0.000 1.027 26 V CB -0.778 30.948 31.823 -0.161 0.000 0.646 26 V HN 0.383 nan 8.190 nan 0.000 0.447 27 R N -0.318 120.142 120.500 -0.065 0.000 2.083 27 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 27 R C 2.257 178.588 176.300 0.051 0.000 1.137 27 R CA 2.012 58.078 56.100 -0.056 0.000 0.951 27 R CB -0.364 29.823 30.300 -0.190 0.000 0.851 27 R HN 0.479 nan 8.270 nan 0.000 0.434 28 I N -0.125 120.541 120.570 0.159 0.000 2.127 28 I HA -0.298 3.872 4.170 -0.001 0.000 0.241 28 I C 2.256 178.431 176.117 0.097 0.000 1.075 28 I CA 1.234 62.655 61.300 0.201 0.000 1.334 28 I CB -0.328 37.843 38.000 0.286 0.000 1.040 28 I HN 0.040 nan 8.210 nan 0.000 0.405 29 V N 0.847 120.834 119.914 0.121 0.000 2.332 29 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 29 V C 2.449 178.560 176.094 0.027 0.000 1.055 29 V CA 1.892 64.243 62.300 0.086 0.000 1.038 29 V CB -0.870 30.917 31.823 -0.060 0.000 0.651 29 V HN 0.387 nan 8.190 nan 0.000 0.450 30 R N -0.358 120.136 120.500 -0.010 0.000 2.241 30 R HA -0.094 4.246 4.340 -0.001 0.000 0.224 30 R C 2.385 178.659 176.300 -0.043 0.000 1.101 30 R CA 0.844 56.987 56.100 0.072 0.000 0.995 30 R CB -0.300 30.028 30.300 0.047 0.000 0.870 30 R HN 0.528 nan 8.270 nan 0.000 0.463 31 R N -0.627 119.683 120.500 -0.316 0.000 2.148 31 R HA -0.055 4.285 4.340 -0.001 0.000 0.227 31 R C -0.013 175.923 176.300 -0.607 0.000 1.103 31 R CA 0.907 56.628 56.100 -0.631 0.000 0.983 31 R CB 0.060 29.609 30.300 -1.253 0.000 0.874 31 R HN 0.110 nan 8.270 nan 0.000 0.451 32 Y N -0.312 120.028 120.300 0.067 0.000 2.496 32 Y HA 0.177 4.727 4.550 -0.001 0.000 0.331 32 Y C 0.918 176.913 175.900 0.157 0.000 1.140 32 Y CA -1.468 56.683 58.100 0.086 0.000 1.166 32 Y CB 0.920 39.426 38.460 0.075 0.000 1.249 32 Y HN -0.209 nan 8.280 nan 0.000 0.479 33 D N 0.754 121.312 120.400 0.263 0.000 2.216 33 D HA 0.136 4.776 4.640 -0.001 0.000 0.208 33 D C 0.001 176.431 176.300 0.216 0.000 0.960 33 D CA 1.419 55.509 54.000 0.149 0.000 0.861 33 D CB 0.717 41.555 40.800 0.062 0.000 0.985 33 D HN 0.356 nan 8.370 nan 0.000 0.493 34 I N 0.741 121.438 120.570 0.211 0.000 2.534 34 I HA 0.260 4.430 4.170 -0.001 0.000 0.288 34 I C -1.163 175.065 176.117 0.186 0.000 1.077 34 I CA -0.849 60.567 61.300 0.192 0.000 1.051 34 I CB 3.468 41.425 38.000 -0.070 0.000 1.234 34 I HN -0.346 nan 8.210 nan 0.000 0.425 35 V N 7.575 127.636 119.914 0.245 0.000 2.569 35 V HA 0.483 4.603 4.120 -0.001 0.000 0.301 35 V C -1.374 174.773 176.094 0.089 0.000 1.044 35 V CA -0.644 61.729 62.300 0.121 0.000 0.874 35 V CB 2.133 34.048 31.823 0.154 0.000 1.002 35 V HN 0.566 nan 8.190 nan 0.000 0.424 36 L N 8.214 129.418 121.223 -0.031 0.000 2.281 36 L HA 0.637 4.977 4.340 -0.001 0.000 0.285 36 L C -0.601 176.181 176.870 -0.148 0.000 1.074 36 L CA 0.508 55.213 54.840 -0.225 0.000 0.817 36 L CB 0.832 42.689 42.059 -0.336 0.000 1.168 36 L HN 0.620 nan 8.230 nan 0.000 0.434 37 I N 5.331 125.783 120.570 -0.197 0.000 2.378 37 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 37 I C -0.259 175.729 176.117 -0.216 0.000 0.992 37 I CA -0.497 60.660 61.300 -0.240 0.000 1.154 37 I CB 1.528 39.292 38.000 -0.393 0.000 1.315 37 I HN 0.684 nan 8.210 nan 0.000 0.448 38 Q N 4.373 124.049 119.800 -0.207 0.000 2.297 38 Q HA 0.449 4.788 4.340 -0.001 0.000 0.269 38 Q C -0.443 175.431 176.000 -0.209 0.000 1.051 38 Q CA -0.800 54.911 55.803 -0.152 0.000 0.869 38 Q CB 1.627 30.294 28.738 -0.119 0.000 1.346 38 Q HN 0.439 nan 8.270 nan 0.000 0.457 39 E N -0.931 119.174 120.200 -0.158 0.000 2.759 39 E HA -0.149 4.200 4.350 -0.001 0.000 0.280 39 E C -1.103 175.485 176.600 -0.021 0.000 1.009 39 E CA 0.020 56.370 56.400 -0.082 0.000 0.849 39 E CB -1.319 28.326 29.700 -0.092 0.000 1.415 39 E HN 0.278 nan 8.360 nan 0.000 0.412 40 V N 1.470 121.358 119.914 -0.045 0.000 2.397 40 V HA 0.091 4.211 4.120 -0.001 0.000 0.262 40 V C 0.922 177.010 176.094 -0.011 0.000 1.047 40 V CA 0.602 62.944 62.300 0.071 0.000 1.003 40 V CB 0.602 32.431 31.823 0.010 0.000 1.037 40 V HN 0.143 nan 8.190 nan 0.000 0.480 41 R N 3.541 124.043 120.500 0.004 0.000 2.575 41 R HA 0.375 4.715 4.340 -0.001 0.000 0.281 41 R C -0.890 175.370 176.300 -0.067 0.000 1.272 41 R CA -0.342 55.705 56.100 -0.089 0.000 1.417 41 R CB 0.597 30.836 30.300 -0.102 0.000 1.121 41 R HN 0.657 nan 8.270 nan 0.000 0.583 42 D N 0.299 120.661 120.400 -0.063 0.000 2.527 42 D HA 0.011 4.650 4.640 -0.001 0.000 0.242 42 D C 0.983 177.218 176.300 -0.109 0.000 1.285 42 D CA -0.153 53.813 54.000 -0.057 0.000 0.886 42 D CB 0.857 41.670 40.800 0.022 0.000 1.402 42 D HN 0.262 nan 8.370 nan 0.000 0.528 43 S N 1.182 116.756 115.700 -0.210 0.000 2.399 43 S HA -0.204 4.266 4.470 -0.001 0.000 0.231 43 S C 1.199 175.476 174.600 -0.537 0.000 1.022 43 S CA 1.060 59.032 58.200 -0.379 0.000 0.983 43 S CB -0.395 62.529 63.200 -0.460 0.000 0.803 43 S HN 0.567 nan 8.310 nan 0.000 0.480 44 H N 0.913 119.982 119.070 -0.000 0.000 2.586 44 H HA 0.509 5.064 4.556 -0.001 0.000 0.273 44 H C 0.319 175.656 175.328 0.016 0.000 0.997 44 H CA 0.083 56.136 56.048 0.007 0.000 1.177 44 H CB 0.078 29.840 29.762 -0.000 0.000 1.471 44 H HN 0.143 nan 8.280 nan 0.000 0.538 45 L N 0.200 121.449 121.223 0.044 0.000 3.898 45 L HA -0.292 4.048 4.340 -0.001 0.000 0.407 45 L C 0.573 177.470 176.870 0.044 0.000 1.207 45 L CA -0.298 54.571 54.840 0.048 0.000 0.931 45 L CB -1.874 40.227 42.059 0.069 0.000 2.014 45 L HN 0.237 nan 8.230 nan 0.000 0.858 46 V N -0.891 119.049 119.914 0.043 0.000 2.488 46 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 46 V C 2.495 178.586 176.094 -0.006 0.000 1.046 46 V CA 2.098 64.411 62.300 0.021 0.000 1.053 46 V CB -0.189 31.649 31.823 0.024 0.000 0.679 46 V HN 0.645 nan 8.190 nan 0.000 0.458 47 A N 0.152 122.958 122.820 -0.023 0.000 1.898 47 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 47 A C 2.362 180.007 177.584 0.102 0.000 1.181 47 A CA 1.818 53.810 52.037 -0.075 0.000 0.620 47 A CB -0.631 18.177 19.000 -0.321 0.000 0.819 47 A HN 0.317 nan 8.150 nan 0.000 0.442 48 V N 0.126 120.131 119.914 0.152 0.000 2.407 48 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 48 V C 2.790 178.853 176.094 -0.051 0.000 1.055 48 V CA 1.906 64.240 62.300 0.056 0.000 1.049 48 V CB -1.528 30.233 31.823 -0.103 0.000 0.662 48 V HN 0.601 nan 8.190 nan 0.000 0.455 49 G N -0.379 108.402 108.800 -0.032 0.000 2.421 49 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 49 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 49 G C 1.678 176.560 174.900 -0.030 0.000 1.171 49 G CA 0.865 45.948 45.100 -0.029 0.000 0.775 49 G HN 0.455 nan 8.290 nan 0.000 0.543 50 K N -0.552 119.835 120.400 -0.021 0.000 2.063 50 K HA -0.033 4.286 4.320 -0.001 0.000 0.208 50 K C 2.390 179.005 176.600 0.025 0.000 1.048 50 K CA 1.038 57.292 56.287 -0.055 0.000 0.928 50 K CB -0.272 32.222 32.500 -0.010 0.000 0.713 50 K HN 0.273 nan 8.250 nan 0.000 0.442 51 L N 1.230 122.541 121.223 0.148 0.000 2.017 51 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 51 L C 1.876 178.817 176.870 0.119 0.000 1.073 51 L CA 1.515 56.488 54.840 0.222 0.000 0.745 51 L CB -0.337 41.859 42.059 0.229 0.000 0.894 51 L HN 0.098 nan 8.230 nan 0.000 0.432 52 L N -0.536 120.706 121.223 0.032 0.000 2.083 52 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 52 L C 2.235 179.134 176.870 0.050 0.000 1.083 52 L CA 1.302 56.163 54.840 0.036 0.000 0.752 52 L CB -0.739 41.332 42.059 0.019 0.000 0.899 52 L HN 0.278 nan 8.230 nan 0.000 0.433 53 D N -0.992 119.402 120.400 -0.011 0.000 2.104 53 D HA -0.228 4.411 4.640 -0.001 0.000 0.194 53 D C 2.079 178.345 176.300 -0.057 0.000 0.994 53 D CA 1.536 55.491 54.000 -0.074 0.000 0.830 53 D CB -0.234 40.462 40.800 -0.173 0.000 0.959 53 D HN 0.255 nan 8.370 nan 0.000 0.452 54 Y N 0.746 121.052 120.300 0.010 0.000 2.145 54 Y HA -0.075 4.475 4.550 -0.001 0.000 0.286 54 Y C 2.500 178.408 175.900 0.013 0.000 1.145 54 Y CA 0.697 58.798 58.100 0.003 0.000 1.148 54 Y CB -0.666 37.789 38.460 -0.009 0.000 0.981 54 Y HN -0.034 nan 8.280 nan 0.000 0.507 55 L N -0.332 120.997 121.223 0.178 0.000 2.201 55 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 55 L C 0.882 177.860 176.870 0.179 0.000 1.105 55 L CA 1.131 56.054 54.840 0.139 0.000 0.775 55 L CB -0.348 41.730 42.059 0.031 0.000 0.913 55 L HN 0.227 nan 8.230 nan 0.000 0.440 56 N N -0.094 118.688 118.700 0.136 0.000 2.321 56 N HA 0.003 4.742 4.740 -0.001 0.000 0.242 56 N C 1.412 176.966 175.510 0.073 0.000 1.141 56 N CA 0.000 53.118 53.050 0.113 0.000 0.864 56 N CB 0.518 39.074 38.487 0.114 0.000 1.100 56 N HN 0.506 nan 8.380 nan 0.000 0.510 57 Q N -0.616 119.227 119.800 0.072 0.000 2.170 57 Q HA -0.067 4.272 4.340 -0.001 0.000 0.203 57 Q C 0.136 176.160 176.000 0.040 0.000 0.976 57 Q CA 1.157 56.989 55.803 0.048 0.000 0.858 57 Q CB 0.117 28.890 28.738 0.058 0.000 0.907 57 Q HN 0.060 nan 8.270 nan 0.000 0.433 58 D N 0.236 120.663 120.400 0.045 0.000 2.379 58 D HA 0.062 4.701 4.640 -0.001 0.000 0.218 58 D C -0.282 176.034 176.300 0.027 0.000 1.006 58 D CA 0.526 54.545 54.000 0.032 0.000 0.893 58 D CB 0.502 41.320 40.800 0.030 0.000 1.019 58 D HN 0.192 nan 8.370 nan 0.000 0.503 59 D N -0.367 120.052 120.400 0.033 0.000 2.863 59 D HA 0.126 4.766 4.640 -0.001 0.000 0.245 59 D C -2.071 174.253 176.300 0.039 0.000 1.211 59 D CA -1.822 52.193 54.000 0.025 0.000 0.888 59 D CB 2.944 43.749 40.800 0.009 0.000 1.483 59 D HN -0.207 nan 8.370 nan 0.000 0.533 60 P HA -0.022 nan 4.420 nan 0.000 0.222 60 P C 0.275 177.631 177.300 0.092 0.000 1.147 60 P CA 0.626 63.765 63.100 0.065 0.000 0.790 60 P CB 0.496 32.232 31.700 0.059 0.000 0.780 61 N N -0.992 117.738 118.700 0.050 0.000 2.389 61 N HA 0.081 4.820 4.740 -0.001 0.000 0.260 61 N C 0.796 176.210 175.510 -0.159 0.000 1.191 61 N CA 0.123 53.156 53.050 -0.029 0.000 0.885 61 N CB 0.202 38.679 38.487 -0.018 0.000 1.162 61 N HN 0.036 nan 8.380 nan 0.000 0.512 62 T N -0.199 114.319 114.554 -0.060 0.000 2.674 62 T HA -0.069 4.281 4.350 -0.001 0.000 0.265 62 T C 0.188 174.703 174.700 -0.308 0.000 1.039 62 T CA 1.500 63.534 62.100 -0.111 0.000 1.150 62 T CB -0.044 68.855 68.868 0.051 0.000 0.864 62 T HN 0.219 nan 8.240 nan 0.000 0.427 63 Y N -0.312 119.928 120.300 -0.100 0.000 2.499 63 Y HA 0.529 5.079 4.550 -0.001 0.000 0.347 63 Y C 0.204 176.033 175.900 -0.118 0.000 0.987 63 Y CA -1.166 56.856 58.100 -0.131 0.000 1.044 63 Y CB 1.657 40.109 38.460 -0.014 0.000 1.245 63 Y HN 0.173 nan 8.280 nan 0.000 0.461 64 H N 0.350 119.280 119.070 -0.234 0.000 2.824 64 H HA 0.596 5.151 4.556 -0.001 0.000 0.345 64 H C -1.522 173.630 175.328 -0.294 0.000 1.252 64 H CA -1.096 54.725 56.048 -0.378 0.000 1.246 64 H CB 2.732 32.102 29.762 -0.653 0.000 1.908 64 H HN 0.627 nan 8.280 nan 0.000 0.601 65 Y N -2.118 118.153 120.300 -0.049 0.000 2.638 65 Y HA 0.626 5.175 4.550 -0.001 0.000 0.335 65 Y C -2.266 173.846 175.900 0.353 0.000 1.155 65 Y CA -1.012 57.219 58.100 0.218 0.000 1.046 65 Y CB 0.706 39.270 38.460 0.173 0.000 1.303 65 Y HN 0.337 nan 8.280 nan 0.000 0.460 66 V N 2.500 122.707 119.914 0.489 0.000 2.638 66 V HA 0.709 4.829 4.120 -0.001 0.000 0.306 66 V C -1.321 175.072 176.094 0.498 0.000 1.052 66 V CA -0.788 61.685 62.300 0.288 0.000 0.885 66 V CB 1.716 33.646 31.823 0.178 0.000 0.999 66 V HN 0.824 nan 8.190 nan 0.000 0.424 67 V N 4.688 124.834 119.914 0.387 0.000 2.709 67 V HA 0.711 4.831 4.120 -0.001 0.000 0.308 67 V C 0.288 176.541 176.094 0.265 0.000 1.062 67 V CA -0.006 62.524 62.300 0.383 0.000 0.901 67 V CB 2.722 34.791 31.823 0.411 0.000 1.003 67 V HN 1.090 nan 8.190 nan 0.000 0.425 68 S N 5.334 121.191 115.700 0.262 0.000 2.661 68 S HA 0.529 4.999 4.470 -0.001 0.000 0.265 68 S C -0.032 174.641 174.600 0.122 0.000 1.225 68 S CA -0.491 57.832 58.200 0.204 0.000 0.986 68 S CB 1.081 64.444 63.200 0.272 0.000 1.008 68 S HN 0.742 nan 8.310 nan 0.000 0.565 69 E N 1.050 121.302 120.200 0.087 0.000 2.342 69 E HA 0.396 4.746 4.350 -0.001 0.000 0.257 69 E C -2.515 174.082 176.600 -0.004 0.000 1.150 69 E CA -2.275 54.149 56.400 0.040 0.000 0.926 69 E CB -0.178 29.543 29.700 0.035 0.000 1.074 69 E HN 0.444 nan 8.360 nan 0.000 0.449 70 P HA 0.085 nan 4.420 nan 0.000 0.266 70 P C -0.707 176.547 177.300 -0.077 0.000 1.215 70 P CA 0.456 63.503 63.100 -0.088 0.000 0.763 70 P CB 0.241 31.882 31.700 -0.099 0.000 0.806 71 L N 3.652 124.809 121.223 -0.111 0.000 2.329 71 L HA 0.903 5.243 4.340 -0.001 0.000 0.279 71 L C 0.713 177.540 176.870 -0.072 0.000 1.014 71 L CA -0.372 54.425 54.840 -0.072 0.000 0.814 71 L CB 1.962 43.975 42.059 -0.076 0.000 1.257 71 L HN 0.530 nan 8.230 nan 0.000 0.424 72 G N 1.673 110.464 108.800 -0.015 0.000 2.368 72 G HA2 0.076 4.035 3.960 -0.001 0.000 0.301 72 G HA3 0.076 4.035 3.960 -0.001 0.000 0.301 72 G C -0.217 174.700 174.900 0.029 0.000 1.640 72 G CA -0.843 44.268 45.100 0.018 0.000 0.941 72 G HN 0.575 nan 8.290 nan 0.000 0.695 73 R N 0.067 120.593 120.500 0.044 0.000 2.096 73 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 73 R C 1.222 177.541 176.300 0.032 0.000 1.127 73 R CA 1.453 57.575 56.100 0.037 0.000 0.968 73 R CB -0.052 30.269 30.300 0.035 0.000 0.861 73 R HN 0.578 nan 8.270 nan 0.000 0.440 74 N N -1.013 117.712 118.700 0.043 0.000 3.254 74 N HA 0.020 4.759 4.740 -0.001 0.000 0.344 74 N C 1.039 176.574 175.510 0.041 0.000 1.417 74 N CA 0.256 53.331 53.050 0.041 0.000 0.646 74 N CB -0.236 38.278 38.487 0.045 0.000 1.493 74 N HN -0.078 nan 8.380 nan 0.000 0.547 75 S N -0.943 114.788 115.700 0.052 0.000 2.453 75 S HA -0.062 4.408 4.470 -0.001 0.000 0.231 75 S C 0.603 175.229 174.600 0.044 0.000 1.005 75 S CA 0.384 58.608 58.200 0.041 0.000 0.949 75 S CB -0.546 62.679 63.200 0.042 0.000 0.774 75 S HN 0.512 nan 8.310 nan 0.000 0.510 76 Y N 3.588 123.878 120.300 -0.018 0.000 2.452 76 Y HA 0.468 5.017 4.550 -0.001 0.000 0.348 76 Y C -0.187 175.695 175.900 -0.031 0.000 0.985 76 Y CA -0.527 57.560 58.100 -0.022 0.000 1.214 76 Y CB 0.259 38.706 38.460 -0.021 0.000 1.136 76 Y HN 0.018 nan 8.280 nan 0.000 0.523 77 K N 5.685 125.746 120.400 -0.565 0.000 2.385 77 K HA 0.481 4.800 4.320 -0.001 0.000 0.248 77 K C -1.165 175.123 176.600 -0.520 0.000 0.955 77 K CA -0.924 55.124 56.287 -0.399 0.000 0.816 77 K CB 2.598 34.964 32.500 -0.225 0.000 1.250 77 K HN 0.701 nan 8.250 nan 0.000 0.434 78 E N 1.358 121.346 120.200 -0.354 0.000 2.356 78 E HA 0.386 4.736 4.350 -0.001 0.000 0.275 78 E C -0.864 175.564 176.600 -0.288 0.000 0.904 78 E CA -0.788 55.434 56.400 -0.297 0.000 0.757 78 E CB 2.754 32.316 29.700 -0.230 0.000 1.232 78 E HN 0.270 nan 8.360 nan 0.000 0.442 79 R N 1.032 121.394 120.500 -0.230 0.000 2.720 79 R HA 0.450 4.790 4.340 -0.001 0.000 0.272 79 R C -1.022 175.129 176.300 -0.249 0.000 0.991 79 R CA -0.775 55.210 56.100 -0.192 0.000 1.010 79 R CB 0.961 31.229 30.300 -0.054 0.000 1.141 79 R HN 0.405 nan 8.270 nan 0.000 0.494 80 Y N 1.265 121.562 120.300 -0.004 0.000 2.330 80 Y HA 0.362 4.911 4.550 -0.001 0.000 0.336 80 Y C -0.293 175.583 175.900 -0.040 0.000 1.036 80 Y CA -0.827 57.228 58.100 -0.075 0.000 1.125 80 Y CB 1.267 39.700 38.460 -0.044 0.000 1.194 80 Y HN 0.279 nan 8.280 nan 0.000 0.469 81 L N 4.761 125.985 121.223 0.001 0.000 2.356 81 L HA 0.663 5.003 4.340 -0.001 0.000 0.277 81 L C -1.935 174.943 176.870 0.013 0.000 0.996 81 L CA -0.705 54.179 54.840 0.074 0.000 0.822 81 L CB 0.526 42.553 42.059 -0.054 0.000 1.256 81 L HN 0.328 nan 8.230 nan 0.000 0.413 82 F N 5.698 125.811 119.950 0.271 0.000 2.411 82 F HA 0.566 5.093 4.527 -0.000 0.000 0.352 82 F C -0.326 175.743 175.800 0.448 0.000 1.123 82 F CA -0.531 57.674 58.000 0.342 0.000 1.044 82 F CB 1.319 40.562 39.000 0.405 0.000 1.135 82 F HN 0.238 nan 8.300 nan 0.000 0.461 83 L N 5.151 126.688 121.223 0.523 0.000 2.307 83 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 83 L C -0.772 176.495 176.870 0.662 0.000 1.023 83 L CA -0.835 54.290 54.840 0.475 0.000 0.810 83 L CB 1.202 43.385 42.059 0.207 0.000 1.231 83 L HN 0.561 nan 8.230 nan 0.000 0.423 84 F N -0.059 120.190 119.950 0.498 0.000 2.631 84 F HA 0.638 5.165 4.527 -0.001 0.000 0.308 84 F C -0.746 175.131 175.800 0.128 0.000 1.097 84 F CA -1.360 56.837 58.000 0.329 0.000 0.952 84 F CB 1.354 40.549 39.000 0.326 0.000 1.307 84 F HN 0.205 nan 8.300 nan 0.000 0.450 85 R N 2.942 123.464 120.500 0.037 0.000 2.196 85 R HA 0.301 4.641 4.340 -0.001 0.000 0.340 85 R C -1.973 174.323 176.300 -0.006 0.000 1.043 85 R CA -1.644 54.291 56.100 -0.275 0.000 0.883 85 R CB 1.012 31.112 30.300 -0.334 0.000 1.078 85 R HN 0.450 nan 8.270 nan 0.000 0.462 86 P HA -0.165 nan 4.420 nan 0.000 0.222 86 P C 0.252 177.593 177.300 0.067 0.000 1.147 86 P CA 1.124 64.238 63.100 0.023 0.000 0.790 86 P CB 0.185 31.714 31.700 -0.284 0.000 0.780 87 N N -0.097 118.611 118.700 0.013 0.000 2.457 87 N HA -0.078 4.661 4.740 -0.001 0.000 0.180 87 N C 1.276 176.906 175.510 0.200 0.000 1.050 87 N CA 0.893 53.986 53.050 0.072 0.000 0.906 87 N CB -0.378 38.114 38.487 0.009 0.000 0.968 87 N HN 0.139 nan 8.380 nan 0.000 0.445 88 K N 0.541 121.010 120.400 0.116 0.000 2.214 88 K HA 0.158 4.478 4.320 -0.001 0.000 0.201 88 K C 0.933 177.504 176.600 -0.048 0.000 1.049 88 K CA 0.581 56.875 56.287 0.013 0.000 0.978 88 K CB 0.682 33.161 32.500 -0.035 0.000 0.842 88 K HN 0.252 nan 8.250 nan 0.000 0.474 89 V N -2.012 117.960 119.914 0.096 0.000 3.159 89 V HA 0.637 4.757 4.120 -0.001 0.000 0.308 89 V C -0.731 175.469 176.094 0.177 0.000 1.190 89 V CA -0.956 61.400 62.300 0.094 0.000 1.037 89 V CB 2.170 34.005 31.823 0.020 0.000 1.060 89 V HN -0.012 nan 8.190 nan 0.000 0.437 90 S N 0.189 115.936 115.700 0.078 0.000 2.599 90 S HA 0.785 5.255 4.470 -0.001 0.000 0.287 90 S C -0.748 173.705 174.600 -0.245 0.000 1.105 90 S CA -0.662 57.542 58.200 0.008 0.000 0.899 90 S CB 1.961 65.171 63.200 0.017 0.000 1.100 90 S HN 0.864 nan 8.310 nan 0.000 0.482 91 V N 3.107 122.792 119.914 -0.382 0.000 2.383 91 V HA 0.278 4.397 4.120 -0.001 0.000 0.275 91 V C 0.674 176.533 176.094 -0.391 0.000 1.036 91 V CA -0.191 61.739 62.300 -0.617 0.000 0.889 91 V CB 0.769 32.207 31.823 -0.642 0.000 0.985 91 V HN 0.828 nan 8.190 nan 0.000 0.459 92 L N 2.351 123.296 121.223 -0.464 0.000 2.253 92 L HA 0.351 4.691 4.340 -0.001 0.000 0.205 92 L C 0.491 177.133 176.870 -0.379 0.000 1.078 92 L CA 0.858 55.473 54.840 -0.375 0.000 0.805 92 L CB 0.258 42.069 42.059 -0.414 0.000 0.963 92 L HN 0.662 nan 8.230 nan 0.000 0.459 93 D N -1.507 118.604 120.400 -0.482 0.000 2.694 93 D HA 0.304 4.943 4.640 -0.001 0.000 0.260 93 D C -1.169 174.989 176.300 -0.236 0.000 1.250 93 D CA -0.109 53.700 54.000 -0.318 0.000 0.763 93 D CB 1.799 42.377 40.800 -0.369 0.000 1.311 93 D HN -0.004 nan 8.370 nan 0.000 0.420 94 T N -1.213 113.373 114.554 0.053 0.000 2.883 94 T HA 0.781 5.130 4.350 -0.001 0.000 0.301 94 T C -1.214 173.702 174.700 0.360 0.000 1.158 94 T CA -0.796 61.379 62.100 0.124 0.000 1.007 94 T CB 1.650 70.485 68.868 -0.056 0.000 1.186 94 T HN 0.568 nan 8.240 nan 0.000 0.499 95 Y N -0.214 120.152 120.300 0.109 0.000 2.558 95 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 95 Y C -1.424 174.492 175.900 0.026 0.000 1.125 95 Y CA -1.194 56.926 58.100 0.033 0.000 1.039 95 Y CB 1.739 40.163 38.460 -0.060 0.000 1.331 95 Y HN 0.770 nan 8.280 nan 0.000 0.456 96 Q N 3.753 123.652 119.800 0.165 0.000 2.398 96 Q HA 0.280 4.620 4.340 -0.001 0.000 0.251 96 Q C -1.747 174.344 176.000 0.150 0.000 0.999 96 Q CA -0.654 55.202 55.803 0.088 0.000 0.874 96 Q CB 0.277 29.081 28.738 0.110 0.000 1.215 96 Q HN 0.712 nan 8.270 nan 0.000 0.470 97 Y N 3.114 123.358 120.300 -0.092 0.000 2.610 97 Y HA 0.290 4.840 4.550 -0.001 0.000 0.332 97 Y C -0.598 175.344 175.900 0.069 0.000 1.201 97 Y CA 0.754 58.872 58.100 0.029 0.000 1.465 97 Y CB 0.718 39.109 38.460 -0.116 0.000 1.283 97 Y HN 0.608 nan 8.280 nan 0.000 0.563 98 D N 5.008 125.215 120.400 -0.321 0.000 2.936 98 D HA 0.196 4.835 4.640 -0.001 0.000 0.238 98 D C -1.700 174.462 176.300 -0.231 0.000 1.248 98 D CA -0.465 53.462 54.000 -0.122 0.000 0.903 98 D CB 1.243 42.028 40.800 -0.025 0.000 1.544 98 D HN 0.750 nan 8.370 nan 0.000 0.543 108 S N 0.424 116.081 115.700 -0.073 0.000 2.402 108 S HA 0.102 4.571 4.470 -0.001 0.000 0.229 108 S C 0.333 174.600 174.600 -0.555 0.000 1.021 108 S CA 0.680 58.670 58.200 -0.351 0.000 0.974 108 S CB -0.163 62.726 63.200 -0.518 0.000 0.800 108 S HN 0.459 nan 8.310 nan 0.000 0.484 109 F N -0.337 119.644 119.950 0.051 0.000 2.546 109 F HA 0.435 4.961 4.527 -0.001 0.000 0.320 109 F C 1.180 176.997 175.800 0.029 0.000 1.076 109 F CA -0.992 57.028 58.000 0.033 0.000 0.928 109 F CB 1.512 40.549 39.000 0.061 0.000 1.189 109 F HN -0.136 nan 8.300 nan 0.000 0.465 110 S N 1.885 117.706 115.700 0.202 0.000 2.371 110 S HA 0.051 4.520 4.470 -0.001 0.000 0.224 110 S C 0.763 175.434 174.600 0.119 0.000 1.029 110 S CA 0.852 59.117 58.200 0.109 0.000 0.978 110 S CB -0.006 63.219 63.200 0.042 0.000 0.833 110 S HN 0.622 nan 8.310 nan 0.000 0.466 111 R N 1.851 122.442 120.500 0.151 0.000 2.443 111 R HA 0.326 4.666 4.340 -0.001 0.000 0.287 111 R C -1.205 175.211 176.300 0.194 0.000 1.425 111 R CA -0.446 55.723 56.100 0.115 0.000 1.300 111 R CB 0.982 31.280 30.300 -0.003 0.000 1.129 111 R HN 0.273 nan 8.270 nan 0.000 0.577 112 E N 3.270 123.582 120.200 0.187 0.000 2.652 112 E HA -0.036 4.313 4.350 -0.001 0.000 0.255 112 E C -2.120 174.518 176.600 0.062 0.000 0.952 112 E CA -1.328 55.144 56.400 0.120 0.000 0.947 112 E CB 0.172 29.995 29.700 0.205 0.000 0.912 112 E HN 0.211 nan 8.360 nan 0.000 0.489 113 P HA -0.043 nan 4.420 nan 0.000 0.262 113 P C -0.868 176.319 177.300 -0.190 0.000 1.182 113 P CA 0.340 63.226 63.100 -0.356 0.000 0.761 113 P CB 0.546 31.882 31.700 -0.607 0.000 0.795 114 A N 3.628 126.319 122.820 -0.214 0.000 2.309 114 A HA 0.547 4.866 4.320 -0.001 0.000 0.298 114 A C -0.499 177.024 177.584 -0.101 0.000 1.165 114 A CA -0.409 51.606 52.037 -0.035 0.000 0.821 114 A CB 0.507 19.651 19.000 0.239 0.000 1.102 114 A HN 0.354 nan 8.150 nan 0.000 0.500 115 V N 3.114 122.895 119.914 -0.221 0.000 2.531 115 V HA 0.497 4.616 4.120 -0.001 0.000 0.301 115 V C -0.492 175.502 176.094 -0.166 0.000 1.034 115 V CA -0.529 61.623 62.300 -0.247 0.000 0.865 115 V CB 1.452 32.916 31.823 -0.598 0.000 0.995 115 V HN 0.645 nan 8.190 nan 0.000 0.424 116 V N 4.104 123.858 119.914 -0.268 0.000 2.540 116 V HA 0.496 4.615 4.120 -0.001 0.000 0.302 116 V C -0.155 175.665 176.094 -0.457 0.000 1.035 116 V CA -0.951 61.020 62.300 -0.548 0.000 0.873 116 V CB 1.954 33.059 31.823 -1.196 0.000 0.992 116 V HN 0.880 nan 8.190 nan 0.000 0.428 117 K N 3.809 123.844 120.400 -0.608 0.000 2.234 117 K HA 0.613 4.932 4.320 -0.001 0.000 0.277 117 K C -1.520 174.569 176.600 -0.852 0.000 1.038 117 K CA -0.277 55.592 56.287 -0.696 0.000 0.888 117 K CB 0.668 32.477 32.500 -1.150 0.000 1.091 117 K HN 0.463 nan 8.250 nan 0.000 0.467 118 F N 1.250 120.811 119.950 -0.649 0.000 2.507 118 F HA 0.354 4.881 4.527 -0.001 0.000 0.327 118 F C 0.464 175.923 175.800 -0.568 0.000 1.068 118 F CA -0.645 56.938 58.000 -0.696 0.000 0.965 118 F CB 2.229 40.651 39.000 -0.964 0.000 1.192 118 F HN 0.351 nan 8.300 nan 0.000 0.476 119 S N 1.218 116.816 115.700 -0.170 0.000 2.454 119 S HA 0.587 5.056 4.470 -0.001 0.000 0.306 119 S C -0.817 173.773 174.600 -0.017 0.000 1.100 119 S CA -0.400 57.747 58.200 -0.089 0.000 1.087 119 S CB 1.016 64.178 63.200 -0.063 0.000 1.019 119 S HN 0.600 nan 8.310 nan 0.000 0.480 120 S N 2.698 118.421 115.700 0.037 0.000 2.789 120 S HA 0.333 4.803 4.470 -0.001 0.000 0.286 120 S C 0.430 175.049 174.600 0.033 0.000 1.153 120 S CA -0.645 57.576 58.200 0.035 0.000 1.084 120 S CB 0.285 63.585 63.200 0.167 0.000 1.036 120 S HN 0.945 nan 8.310 nan 0.000 0.484 121 H N 2.971 122.070 119.070 0.049 0.000 2.363 121 H HA 0.062 4.618 4.556 -0.001 0.000 0.301 121 H C 1.883 177.232 175.328 0.035 0.000 1.074 121 H CA 1.760 57.829 56.048 0.035 0.000 1.354 121 H CB -0.362 29.413 29.762 0.022 0.000 1.397 121 H HN 0.546 nan 8.280 nan 0.000 0.516 122 S N 0.105 115.670 115.700 -0.226 0.000 2.660 122 S HA 0.040 4.510 4.470 -0.001 0.000 0.223 122 S C 0.621 175.202 174.600 -0.032 0.000 0.963 122 S CA 0.076 58.233 58.200 -0.071 0.000 0.932 122 S CB -0.844 62.267 63.200 -0.148 0.000 0.775 122 S HN 0.712 nan 8.310 nan 0.000 0.531 123 T N -2.350 112.196 114.554 -0.014 0.000 2.887 123 T HA 0.504 4.853 4.350 -0.001 0.000 0.292 123 T C 0.463 175.171 174.700 0.014 0.000 1.087 123 T CA -1.073 61.024 62.100 -0.006 0.000 1.009 123 T CB 1.592 70.448 68.868 -0.021 0.000 1.203 123 T HN -0.062 nan 8.240 nan 0.000 0.518 124 K N 0.013 120.413 120.400 0.001 0.000 2.020 124 K HA -0.023 4.296 4.320 -0.001 0.000 0.212 124 K C 0.847 177.462 176.600 0.025 0.000 1.050 124 K CA 1.501 57.793 56.287 0.009 0.000 0.929 124 K CB -0.604 31.894 32.500 -0.004 0.000 0.714 124 K HN 0.597 nan 8.250 nan 0.000 0.443 125 V N 1.799 121.725 119.914 0.019 0.000 2.555 125 V HA 0.062 4.182 4.120 -0.001 0.000 0.286 125 V C 0.868 177.038 176.094 0.127 0.000 1.044 125 V CA -0.181 62.158 62.300 0.065 0.000 1.026 125 V CB 1.268 33.122 31.823 0.052 0.000 0.981 125 V HN 0.140 nan 8.190 nan 0.000 0.480 126 K N 1.981 122.460 120.400 0.131 0.000 2.335 126 K HA 0.289 4.609 4.320 -0.001 0.000 0.195 126 K C 0.421 177.097 176.600 0.126 0.000 1.058 126 K CA 0.415 56.774 56.287 0.119 0.000 0.988 126 K CB 0.851 33.395 32.500 0.074 0.000 0.880 126 K HN 0.876 nan 8.250 nan 0.000 0.513 127 E N 0.011 120.306 120.200 0.158 0.000 2.290 127 E HA 0.406 4.755 4.350 -0.001 0.000 0.274 127 E C -1.591 175.141 176.600 0.220 0.000 0.889 127 E CA -0.716 55.733 56.400 0.083 0.000 0.760 127 E CB 1.256 30.960 29.700 0.006 0.000 1.206 127 E HN -0.064 nan 8.360 nan 0.000 0.419 128 F N 1.370 121.348 119.950 0.048 0.000 2.693 128 F HA 0.840 5.366 4.527 -0.001 0.000 0.309 128 F C -1.576 174.306 175.800 0.137 0.000 1.129 128 F CA -1.061 56.995 58.000 0.092 0.000 0.948 128 F CB 0.772 39.825 39.000 0.087 0.000 1.315 128 F HN 0.414 nan 8.300 nan 0.000 0.447 129 A N 2.228 125.245 122.820 0.327 0.000 2.337 129 A HA 0.896 5.215 4.320 -0.001 0.000 0.331 129 A C -1.143 176.677 177.584 0.392 0.000 1.137 129 A CA -0.929 51.275 52.037 0.278 0.000 0.807 129 A CB 1.067 20.290 19.000 0.372 0.000 1.250 129 A HN 0.776 nan 8.150 nan 0.000 0.468 130 I N 1.639 122.405 120.570 0.327 0.000 2.436 130 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 130 I C -0.946 175.306 176.117 0.226 0.000 1.010 130 I CA -0.829 60.677 61.300 0.342 0.000 1.098 130 I CB 2.019 40.314 38.000 0.493 0.000 1.266 130 I HN 0.275 nan 8.210 nan 0.000 0.434 131 V N 5.407 125.415 119.914 0.157 0.000 2.398 131 V HA 0.621 4.740 4.120 -0.001 0.000 0.286 131 V C 0.362 176.456 176.094 -0.000 0.000 1.026 131 V CA -0.498 61.813 62.300 0.018 0.000 0.868 131 V CB 1.492 33.288 31.823 -0.045 0.000 0.982 131 V HN 0.828 nan 8.190 nan 0.000 0.443 132 A N 5.445 128.187 122.820 -0.131 0.000 2.305 132 A HA 0.915 5.235 4.320 -0.001 0.000 0.322 132 A C -1.036 176.232 177.584 -0.527 0.000 1.187 132 A CA -0.474 51.358 52.037 -0.341 0.000 0.825 132 A CB 1.105 19.718 19.000 -0.646 0.000 1.164 132 A HN 0.857 nan 8.150 nan 0.000 0.498 133 L N 2.261 123.366 121.223 -0.197 0.000 2.516 133 L HA 0.351 4.691 4.340 -0.001 0.000 0.267 133 L C -0.807 176.262 176.870 0.331 0.000 0.957 133 L CA -0.067 54.761 54.840 -0.020 0.000 0.860 133 L CB 1.760 43.726 42.059 -0.155 0.000 1.265 133 L HN 0.841 nan 8.230 nan 0.000 0.403 134 H N 3.834 123.111 119.070 0.345 0.000 2.683 134 H HA 0.488 5.044 4.556 -0.001 0.000 0.270 134 H C -0.396 175.034 175.328 0.170 0.000 1.201 134 H CA -0.228 55.967 56.048 0.245 0.000 1.277 134 H CB 1.001 30.865 29.762 0.170 0.000 1.400 134 H HN 0.794 nan 8.280 nan 0.000 0.504 135 S N 3.426 119.186 115.700 0.101 0.000 2.600 135 S HA 0.366 4.835 4.470 -0.001 0.000 0.265 135 S C 0.484 174.951 174.600 -0.222 0.000 1.325 135 S CA -0.505 57.683 58.200 -0.020 0.000 1.002 135 S CB 1.318 64.539 63.200 0.035 0.000 0.921 135 S HN 0.683 nan 8.310 nan 0.000 0.554 136 A N 2.691 125.419 122.820 -0.154 0.000 2.354 136 A HA 0.546 4.866 4.320 -0.001 0.000 0.281 136 A C -1.364 176.084 177.584 -0.227 0.000 1.174 136 A CA -1.737 50.178 52.037 -0.204 0.000 0.828 136 A CB -0.285 18.646 19.000 -0.114 0.000 1.099 136 A HN 0.718 nan 8.150 nan 0.000 0.516 137 P HA -0.174 nan 4.420 nan 0.000 0.216 137 P C 1.704 178.818 177.300 -0.310 0.000 1.157 137 P CA 1.847 64.588 63.100 -0.599 0.000 0.880 137 P CB 0.217 31.383 31.700 -0.891 0.000 0.791 138 S N -1.599 114.004 115.700 -0.161 0.000 2.442 138 S HA -0.145 4.325 4.470 -0.001 0.000 0.236 138 S C 1.132 175.713 174.600 -0.032 0.000 1.007 138 S CA 1.306 59.482 58.200 -0.039 0.000 0.965 138 S CB -0.671 62.500 63.200 -0.049 0.000 0.773 138 S HN 0.148 nan 8.310 nan 0.000 0.504 139 D N -0.684 119.680 120.400 -0.060 0.000 2.740 139 D HA 0.504 5.144 4.640 -0.001 0.000 0.301 139 D C 0.975 177.240 176.300 -0.059 0.000 1.408 139 D CA 0.256 54.222 54.000 -0.057 0.000 0.808 139 D CB 0.091 40.851 40.800 -0.066 0.000 1.128 139 D HN 0.139 nan 8.370 nan 0.000 0.465 140 A N -0.625 122.169 122.820 -0.043 0.000 1.883 140 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 140 A C 2.189 179.750 177.584 -0.039 0.000 1.186 140 A CA 1.607 53.630 52.037 -0.024 0.000 0.624 140 A CB -0.633 18.381 19.000 0.023 0.000 0.822 140 A HN 0.225 nan 8.150 nan 0.000 0.444 141 V N -0.141 119.735 119.914 -0.064 0.000 2.255 141 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 141 V C 3.073 179.120 176.094 -0.078 0.000 1.051 141 V CA 2.175 64.418 62.300 -0.095 0.000 1.018 141 V CB -1.357 30.396 31.823 -0.117 0.000 0.641 141 V HN 0.640 nan 8.190 nan 0.000 0.445 142 A N -0.545 122.222 122.820 -0.087 0.000 1.902 142 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 142 A C 2.186 179.675 177.584 -0.158 0.000 1.181 142 A CA 1.863 53.832 52.037 -0.113 0.000 0.623 142 A CB -0.475 18.453 19.000 -0.120 0.000 0.818 142 A HN 0.639 nan 8.150 nan 0.000 0.443 143 E N -0.320 119.790 120.200 -0.150 0.000 2.072 143 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 143 E C 1.921 178.508 176.600 -0.022 0.000 0.985 143 E CA 1.245 57.556 56.400 -0.147 0.000 0.801 143 E CB -0.312 29.394 29.700 0.011 0.000 0.750 143 E HN 0.712 nan 8.360 nan 0.000 0.452 144 I N 1.581 122.116 120.570 -0.058 0.000 2.226 144 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 144 I C 2.391 178.507 176.117 -0.001 0.000 1.100 144 I CA 0.984 62.232 61.300 -0.085 0.000 1.374 144 I CB -0.331 37.690 38.000 0.035 0.000 1.057 144 I HN 0.088 nan 8.210 nan 0.000 0.413 145 N N 0.758 119.460 118.700 0.004 0.000 2.166 145 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 145 N C 1.823 177.353 175.510 0.034 0.000 1.019 145 N CA 1.709 54.770 53.050 0.017 0.000 0.856 145 N CB -0.051 38.425 38.487 -0.018 0.000 0.993 145 N HN 0.118 nan 8.380 nan 0.000 0.426 146 S N -0.010 115.671 115.700 -0.031 0.000 2.423 146 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 146 S C 1.807 176.507 174.600 0.168 0.000 1.014 146 S CA 0.388 58.572 58.200 -0.026 0.000 0.965 146 S CB -0.236 62.695 63.200 -0.447 0.000 0.785 146 S HN 0.345 nan 8.310 nan 0.000 0.495 147 L N 0.020 121.345 121.223 0.170 0.000 2.187 147 L HA -0.177 4.163 4.340 -0.001 0.000 0.213 147 L C 2.217 179.103 176.870 0.028 0.000 1.100 147 L CA 1.335 56.197 54.840 0.036 0.000 0.765 147 L CB -0.530 41.442 42.059 -0.145 0.000 0.904 147 L HN 0.368 nan 8.230 nan 0.000 0.437 148 Y N 1.198 121.476 120.300 -0.038 0.000 2.128 148 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 148 Y C 2.338 178.342 175.900 0.173 0.000 1.154 148 Y CA 1.949 60.077 58.100 0.046 0.000 1.149 148 Y CB -0.125 38.375 38.460 0.066 0.000 0.976 148 Y HN 0.258 nan 8.280 nan 0.000 0.505 149 D N -0.678 119.859 120.400 0.227 0.000 2.144 149 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 149 D C 2.397 178.746 176.300 0.082 0.000 0.978 149 D CA 1.545 55.646 54.000 0.168 0.000 0.833 149 D CB -0.411 40.519 40.800 0.216 0.000 0.961 149 D HN 0.332 nan 8.370 nan 0.000 0.470 150 V N 0.946 120.827 119.914 -0.055 0.000 2.343 150 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 150 V C 2.268 178.345 176.094 -0.028 0.000 1.051 150 V CA 1.418 63.563 62.300 -0.258 0.000 1.036 150 V CB -0.754 30.727 31.823 -0.570 0.000 0.654 150 V HN 0.155 nan 8.190 nan 0.000 0.451 151 Y N 0.725 120.972 120.300 -0.089 0.000 2.114 151 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 151 Y C 2.227 178.117 175.900 -0.018 0.000 1.165 151 Y CA 1.818 59.912 58.100 -0.009 0.000 1.148 151 Y CB -0.380 38.141 38.460 0.102 0.000 0.972 151 Y HN 0.145 nan 8.280 nan 0.000 0.504 152 L N -0.063 121.097 121.223 -0.106 0.000 2.042 152 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 152 L C 2.265 179.055 176.870 -0.133 0.000 1.076 152 L CA 1.796 56.531 54.840 -0.175 0.000 0.749 152 L CB -0.766 41.253 42.059 -0.067 0.000 0.893 152 L HN 0.267 nan 8.230 nan 0.000 0.432 153 D N -0.100 120.287 120.400 -0.021 0.000 2.087 153 D HA -0.183 4.457 4.640 -0.001 0.000 0.192 153 D C 2.123 178.374 176.300 -0.083 0.000 0.993 153 D CA 1.530 55.547 54.000 0.028 0.000 0.828 153 D CB 0.039 41.008 40.800 0.282 0.000 0.968 153 D HN -0.001 nan 8.370 nan 0.000 0.448 154 V N 0.293 120.179 119.914 -0.047 0.000 2.287 154 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 154 V C 2.599 178.588 176.094 -0.175 0.000 1.053 154 V CA 2.208 64.451 62.300 -0.095 0.000 1.027 154 V CB -0.834 30.994 31.823 0.009 0.000 0.646 154 V HN 0.351 nan 8.190 nan 0.000 0.447 155 Q N -0.511 119.133 119.800 -0.259 0.000 2.077 155 Q HA -0.310 4.029 4.340 -0.001 0.000 0.206 155 Q C 2.395 178.244 176.000 -0.253 0.000 0.989 155 Q CA 2.347 57.983 55.803 -0.278 0.000 0.853 155 Q CB -0.107 28.362 28.738 -0.449 0.000 0.907 155 Q HN 0.709 nan 8.270 nan 0.000 0.418 156 Q N -0.086 119.559 119.800 -0.257 0.000 2.079 156 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 156 Q C 2.046 177.773 176.000 -0.456 0.000 0.974 156 Q CA 1.431 57.057 55.803 -0.294 0.000 0.840 156 Q CB -0.059 28.575 28.738 -0.173 0.000 0.898 156 Q HN 0.220 nan 8.270 nan 0.000 0.430 157 K N -0.128 120.020 120.400 -0.420 0.000 1.991 157 K HA -0.177 4.143 4.320 -0.001 0.000 0.212 157 K C 1.094 177.462 176.600 -0.387 0.000 1.049 157 K CA 1.540 57.512 56.287 -0.524 0.000 0.932 157 K CB 0.046 32.012 32.500 -0.889 0.000 0.717 157 K HN 0.245 nan 8.250 nan 0.000 0.441 158 W N 0.516 121.646 121.300 -0.285 0.000 3.220 158 W HA 0.190 4.850 4.660 -0.001 0.000 0.328 158 W C -0.349 176.070 176.519 -0.165 0.000 1.205 158 W CA 0.011 57.246 57.345 -0.183 0.000 1.773 158 W CB -0.244 29.174 29.460 -0.071 0.000 1.086 158 W HN 0.296 nan 8.180 nan 0.000 0.622 159 H N -0.675 118.478 119.070 0.138 0.000 2.791 159 H HA -0.208 4.348 4.556 -0.001 0.000 0.302 159 H C -0.452 174.927 175.328 0.084 0.000 1.198 159 H CA 1.003 57.095 56.048 0.073 0.000 1.145 159 H CB -1.924 27.871 29.762 0.055 0.000 1.385 159 H HN 0.111 nan 8.280 nan 0.000 0.409 160 L N 0.693 121.991 121.223 0.125 0.000 2.333 160 L HA 0.307 4.646 4.340 -0.001 0.000 0.280 160 L C 0.728 177.647 176.870 0.082 0.000 1.004 160 L CA -0.115 54.808 54.840 0.139 0.000 0.820 160 L CB 1.292 43.478 42.059 0.212 0.000 1.247 160 L HN 0.085 nan 8.230 nan 0.000 0.416 161 N N 1.580 120.340 118.700 0.100 0.000 2.388 161 N HA 0.090 4.830 4.740 -0.001 0.000 0.176 161 N C -0.769 174.873 175.510 0.219 0.000 1.062 161 N CA -0.019 53.101 53.050 0.118 0.000 0.895 161 N CB 0.459 39.010 38.487 0.106 0.000 1.018 161 N HN 0.615 nan 8.380 nan 0.000 0.456 162 D N 1.935 122.455 120.400 0.200 0.000 2.435 162 D HA 0.130 4.769 4.640 -0.001 0.000 0.230 162 D C -0.717 175.759 176.300 0.293 0.000 1.215 162 D CA 0.347 54.476 54.000 0.215 0.000 0.947 162 D CB 1.110 42.021 40.800 0.185 0.000 1.048 162 D HN -0.118 nan 8.370 nan 0.000 0.512 163 V N 2.769 122.871 119.914 0.313 0.000 2.638 163 V HA 0.349 4.469 4.120 -0.001 0.000 0.306 163 V C -0.028 176.220 176.094 0.256 0.000 1.052 163 V CA -0.843 61.666 62.300 0.349 0.000 0.885 163 V CB 2.507 34.613 31.823 0.472 0.000 0.999 163 V HN 0.376 nan 8.190 nan 0.000 0.424 164 M N 5.475 125.217 119.600 0.235 0.000 2.149 164 M HA 0.637 5.117 4.480 -0.001 0.000 0.342 164 M C -1.867 174.516 176.300 0.138 0.000 1.068 164 M CA -0.633 54.752 55.300 0.141 0.000 0.991 164 M CB 1.109 33.780 32.600 0.117 0.000 1.596 164 M HN 0.563 nan 8.290 nan 0.000 0.439 165 L N 6.293 127.561 121.223 0.076 0.000 2.296 165 L HA 0.672 5.011 4.340 -0.001 0.000 0.286 165 L C -0.524 176.394 176.870 0.080 0.000 1.023 165 L CA 0.129 55.024 54.840 0.091 0.000 0.812 165 L CB 1.666 43.755 42.059 0.049 0.000 1.223 165 L HN 0.812 nan 8.230 nan 0.000 0.421 166 M N 1.754 121.426 119.600 0.120 0.000 2.569 166 M HA 0.825 5.304 4.480 -0.001 0.000 0.279 166 M C -0.430 175.880 176.300 0.016 0.000 1.253 166 M CA -0.208 55.058 55.300 -0.058 0.000 0.867 166 M CB 2.638 35.220 32.600 -0.030 0.000 1.727 166 M HN 0.689 nan 8.290 nan 0.000 0.467 167 G N 1.304 109.990 108.800 -0.190 0.000 2.340 167 G HA2 0.043 4.002 3.960 -0.001 0.000 0.282 167 G HA3 0.043 4.002 3.960 -0.001 0.000 0.282 167 G C -2.206 172.635 174.900 -0.099 0.000 1.312 167 G CA -0.747 44.337 45.100 -0.026 0.000 0.942 167 G HN 0.692 nan 8.290 nan 0.000 0.495 168 D N 0.313 120.779 120.400 0.110 0.000 2.453 168 D HA 0.490 5.129 4.640 -0.001 0.000 0.223 168 D C 0.822 177.387 176.300 0.442 0.000 1.183 168 D CA -0.653 53.448 54.000 0.169 0.000 0.933 168 D CB -0.186 40.581 40.800 -0.055 0.000 1.038 168 D HN 0.159 nan 8.370 nan 0.000 0.513 169 F N 2.024 122.085 119.950 0.184 0.000 2.743 169 F HA 0.129 4.655 4.527 -0.001 0.000 0.297 169 F C 1.337 177.233 175.800 0.160 0.000 1.131 169 F CA -0.295 57.809 58.000 0.173 0.000 1.426 169 F CB -0.827 38.294 39.000 0.202 0.000 1.116 169 F HN 0.447 nan 8.300 nan 0.000 0.583 170 N N -0.082 118.818 118.700 0.333 0.000 2.725 170 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 170 N C 0.581 176.352 175.510 0.435 0.000 1.103 170 N CA 0.758 53.892 53.050 0.140 0.000 0.707 170 N CB -1.215 37.176 38.487 -0.160 0.000 1.043 170 N HN 0.261 nan 8.380 nan 0.000 0.553 171 A N -0.001 123.162 122.820 0.572 0.000 2.728 171 A HA 0.306 4.625 4.320 -0.001 0.000 0.258 171 A C 0.398 178.322 177.584 0.566 0.000 1.454 171 A CA 0.386 52.762 52.037 0.565 0.000 1.146 171 A CB 0.180 19.651 19.000 0.785 0.000 0.985 171 A HN 0.382 nan 8.150 nan 0.000 0.603 172 D N -2.736 117.971 120.400 0.512 0.000 2.809 172 D HA 0.372 5.012 4.640 -0.001 0.000 0.336 172 D C 0.552 177.036 176.300 0.307 0.000 1.367 172 D CA 0.424 54.648 54.000 0.373 0.000 0.815 172 D CB 0.229 41.190 40.800 0.267 0.000 1.381 172 D HN 0.230 nan 8.370 nan 0.000 0.471 173 c N -0.527 118.162 118.600 0.148 0.000 0.169 173 c HA -0.267 4.302 4.570 -0.001 0.000 0.017 173 c C 2.512 176.583 174.090 -0.032 0.000 0.171 173 c CA 2.142 58.499 56.329 0.047 0.000 0.499 173 c CB -2.146 40.383 42.510 0.031 0.000 3.212 173 c HN 0.832 nan 8.230 nan 0.000 1.118 174 S N 0.235 115.814 115.700 -0.202 0.000 2.481 174 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 174 S C 1.177 175.583 174.600 -0.322 0.000 0.996 174 S CA 2.019 60.021 58.200 -0.329 0.000 0.942 174 S CB -0.435 62.507 63.200 -0.429 0.000 0.768 174 S HN 0.713 nan 8.310 nan 0.000 0.520 175 Y N 1.389 121.729 120.300 0.067 0.000 2.314 175 Y HA 0.386 4.935 4.550 -0.001 0.000 0.294 175 Y C 0.854 176.727 175.900 -0.046 0.000 1.119 175 Y CA -0.234 57.874 58.100 0.013 0.000 1.179 175 Y CB -0.090 38.381 38.460 0.018 0.000 1.025 175 Y HN 0.131 nan 8.280 nan 0.000 0.541 176 V N 1.589 121.535 119.914 0.054 0.000 2.419 176 V HA 0.269 4.388 4.120 -0.001 0.000 0.287 176 V C -0.012 175.948 176.094 -0.224 0.000 1.017 176 V CA -0.907 61.271 62.300 -0.203 0.000 0.844 176 V CB 1.006 32.586 31.823 -0.405 0.000 1.011 176 V HN 0.275 nan 8.190 nan 0.000 0.429 177 T N 0.770 115.195 114.554 -0.216 0.000 2.847 177 T HA 0.257 4.607 4.350 -0.001 0.000 0.279 177 T C 1.450 176.068 174.700 -0.137 0.000 0.984 177 T CA 0.388 62.418 62.100 -0.116 0.000 0.988 177 T CB 1.685 70.511 68.868 -0.069 0.000 1.040 177 T HN 0.420 nan 8.240 nan 0.000 0.528 178 S N 0.539 116.269 115.700 0.049 0.000 2.370 178 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 178 S C 2.116 176.805 174.600 0.148 0.000 1.033 178 S CA 1.925 60.249 58.200 0.206 0.000 1.011 178 S CB -1.128 62.169 63.200 0.162 0.000 0.852 178 S HN 0.930 nan 8.310 nan 0.000 0.457 179 S N 0.145 115.869 115.700 0.039 0.000 2.555 179 S HA 0.052 4.522 4.470 -0.001 0.000 0.230 179 S C 1.558 176.149 174.600 -0.016 0.000 0.978 179 S CA 0.400 58.612 58.200 0.020 0.000 0.934 179 S CB -0.331 62.870 63.200 0.001 0.000 0.766 179 S HN 0.665 nan 8.310 nan 0.000 0.533 180 Q N -0.469 119.273 119.800 -0.096 0.000 2.376 180 Q HA 0.146 4.486 4.340 -0.001 0.000 0.206 180 Q C 1.259 177.183 176.000 -0.127 0.000 0.921 180 Q CA 0.366 56.078 55.803 -0.152 0.000 0.911 180 Q CB -0.202 28.390 28.738 -0.244 0.000 1.032 180 Q HN 0.712 nan 8.270 nan 0.000 0.510 181 W N 1.357 122.637 121.300 -0.034 0.000 2.305 181 W HA -0.269 4.390 4.660 -0.001 0.000 0.308 181 W C 2.652 179.129 176.519 -0.070 0.000 1.226 181 W CA 1.445 58.750 57.345 -0.067 0.000 1.253 181 W CB -0.318 29.080 29.460 -0.103 0.000 1.146 181 W HN 0.182 nan 8.180 nan 0.000 0.507 182 S N -0.399 115.397 115.700 0.160 0.000 2.469 182 S HA -0.177 4.292 4.470 -0.001 0.000 0.238 182 S C 1.642 176.266 174.600 0.040 0.000 0.998 182 S CA 1.316 59.563 58.200 0.078 0.000 0.957 182 S CB -0.886 62.343 63.200 0.048 0.000 0.764 182 S HN 0.247 nan 8.310 nan 0.000 0.514 183 S N 0.496 116.212 115.700 0.026 0.000 2.575 183 S HA 0.361 4.831 4.470 -0.001 0.000 0.215 183 S C 0.431 175.030 174.600 -0.002 0.000 0.966 183 S CA -0.577 57.621 58.200 -0.004 0.000 0.911 183 S CB -0.598 62.588 63.200 -0.024 0.000 0.780 183 S HN 0.548 nan 8.310 nan 0.000 0.514 184 I N 2.546 123.143 120.570 0.044 0.000 2.291 184 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 184 I C 1.323 177.478 176.117 0.065 0.000 1.050 184 I CA -0.656 60.689 61.300 0.075 0.000 1.245 184 I CB 1.118 39.222 38.000 0.173 0.000 1.405 184 I HN 0.077 nan 8.210 nan 0.000 0.478 185 R N 3.232 123.715 120.500 -0.028 0.000 2.115 185 R HA -0.140 4.200 4.340 -0.001 0.000 0.230 185 R C 1.960 178.284 176.300 0.040 0.000 1.111 185 R CA 1.001 57.007 56.100 -0.157 0.000 0.976 185 R CB -0.063 29.855 30.300 -0.637 0.000 0.870 185 R HN 0.548 nan 8.270 nan 0.000 0.445 186 L N 0.630 121.935 121.223 0.138 0.000 2.141 186 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 186 L C 2.262 179.396 176.870 0.441 0.000 1.094 186 L CA 1.628 56.525 54.840 0.095 0.000 0.763 186 L CB -0.142 41.932 42.059 0.025 0.000 0.908 186 L HN -0.077 nan 8.230 nan 0.000 0.437 187 R N -0.851 119.863 120.500 0.356 0.000 2.066 187 R HA -0.041 4.299 4.340 -0.001 0.000 0.224 187 R C 2.363 178.657 176.300 -0.009 0.000 1.122 187 R CA 1.880 57.969 56.100 -0.018 0.000 0.974 187 R CB -0.917 29.253 30.300 -0.217 0.000 0.871 187 R HN 0.544 nan 8.270 nan 0.000 0.435 188 T N -2.339 112.251 114.554 0.060 0.000 2.942 188 T HA 0.043 4.393 4.350 -0.001 0.000 0.265 188 T C 1.141 175.907 174.700 0.109 0.000 1.062 188 T CA 0.610 62.736 62.100 0.043 0.000 1.139 188 T CB -0.424 68.457 68.868 0.022 0.000 0.883 188 T HN 0.129 nan 8.240 nan 0.000 0.468 189 S N 1.907 117.738 115.700 0.218 0.000 2.537 189 S HA 0.172 4.642 4.470 -0.001 0.000 0.286 189 S C 1.503 176.260 174.600 0.262 0.000 1.299 189 S CA 0.060 58.437 58.200 0.295 0.000 1.067 189 S CB 0.523 64.067 63.200 0.572 0.000 0.864 189 S HN 0.633 nan 8.310 nan 0.000 0.494 190 S N 3.450 119.234 115.700 0.139 0.000 2.607 190 S HA -0.040 4.430 4.470 -0.001 0.000 0.224 190 S C 1.459 176.057 174.600 -0.004 0.000 0.969 190 S CA 0.897 59.142 58.200 0.075 0.000 0.927 190 S CB -0.510 62.717 63.200 0.046 0.000 0.772 190 S HN 0.766 nan 8.310 nan 0.000 0.533 191 T N 1.580 116.060 114.554 -0.123 0.000 2.915 191 T HA 0.184 4.534 4.350 -0.001 0.000 0.269 191 T C -0.061 174.223 174.700 -0.693 0.000 1.071 191 T CA 0.776 62.589 62.100 -0.478 0.000 1.132 191 T CB -0.328 68.063 68.868 -0.794 0.000 0.878 191 T HN 0.483 nan 8.240 nan 0.000 0.479 192 F N 0.962 120.941 119.950 0.049 0.000 2.458 192 F HA 0.534 5.060 4.527 -0.001 0.000 0.330 192 F C 0.379 176.272 175.800 0.156 0.000 1.082 192 F CA -1.265 56.771 58.000 0.059 0.000 0.995 192 F CB 1.200 40.271 39.000 0.118 0.000 1.170 192 F HN -0.244 nan 8.300 nan 0.000 0.478 193 Q N 1.620 121.584 119.800 0.273 0.000 2.333 193 Q HA 0.246 4.586 4.340 -0.001 0.000 0.268 193 Q C -1.690 174.454 176.000 0.241 0.000 1.007 193 Q CA -0.755 55.191 55.803 0.238 0.000 0.810 193 Q CB 1.627 30.430 28.738 0.108 0.000 1.264 193 Q HN 0.579 nan 8.270 nan 0.000 0.452 194 W N 4.762 126.089 121.300 0.046 0.000 2.416 194 W HA 0.226 4.886 4.660 -0.001 0.000 0.318 194 W C 0.620 177.136 176.519 -0.006 0.000 1.150 194 W CA -0.318 57.039 57.345 0.020 0.000 1.392 194 W CB 0.299 29.751 29.460 -0.014 0.000 1.311 194 W HN 0.684 nan 8.180 nan 0.000 0.436 195 L N 3.529 124.803 121.223 0.085 0.000 2.109 195 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 195 L C 0.864 177.764 176.870 0.050 0.000 1.086 195 L CA 0.682 55.547 54.840 0.043 0.000 0.760 195 L CB -0.294 41.758 42.059 -0.012 0.000 0.910 195 L HN 0.167 nan 8.230 nan 0.000 0.437 196 I N 2.139 122.742 120.570 0.055 0.000 2.304 196 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 196 I C -1.988 174.206 176.117 0.129 0.000 1.018 196 I CA -2.360 58.979 61.300 0.065 0.000 1.260 196 I CB 0.548 38.569 38.000 0.035 0.000 1.390 196 I HN -0.112 nan 8.210 nan 0.000 0.475 197 P HA 0.213 nan 4.420 nan 0.000 0.276 197 P C -0.016 177.314 177.300 0.050 0.000 1.261 197 P CA -0.281 62.852 63.100 0.055 0.000 0.800 197 P CB 1.410 33.120 31.700 0.017 0.000 1.066 198 D N -0.318 120.077 120.400 -0.008 0.000 2.263 198 D HA -0.120 4.520 4.640 -0.001 0.000 0.208 198 D C 1.737 178.051 176.300 0.023 0.000 0.971 198 D CA 1.533 55.541 54.000 0.014 0.000 0.867 198 D CB -0.439 40.328 40.800 -0.055 0.000 0.929 198 D HN 0.432 nan 8.370 nan 0.000 0.492 199 S N -0.458 115.245 115.700 0.004 0.000 2.562 199 S HA 0.260 4.730 4.470 -0.001 0.000 0.221 199 S C 1.069 175.672 174.600 0.004 0.000 0.975 199 S CA -0.139 58.060 58.200 -0.001 0.000 0.918 199 S CB 0.058 63.252 63.200 -0.010 0.000 0.772 199 S HN 0.193 nan 8.310 nan 0.000 0.531 200 A N 1.498 124.329 122.820 0.018 0.000 2.386 200 A HA 0.487 4.807 4.320 -0.001 0.000 0.248 200 A C -0.160 177.432 177.584 0.013 0.000 1.082 200 A CA -0.268 51.783 52.037 0.022 0.000 0.789 200 A CB 0.118 19.143 19.000 0.042 0.000 1.025 200 A HN 0.352 nan 8.150 nan 0.000 0.490 201 D N 0.332 120.744 120.400 0.020 0.000 2.414 201 D HA 0.392 5.032 4.640 -0.001 0.000 0.232 201 D C 0.817 177.163 176.300 0.077 0.000 1.070 201 D CA 0.319 54.321 54.000 0.003 0.000 0.839 201 D CB 1.056 41.856 40.800 -0.000 0.000 1.079 201 D HN 0.457 nan 8.370 nan 0.000 0.521 202 T N -0.304 114.263 114.554 0.021 0.000 3.092 202 T HA 0.178 4.528 4.350 -0.001 0.000 0.258 202 T C 0.658 175.283 174.700 -0.126 0.000 1.031 202 T CA -0.197 61.963 62.100 0.100 0.000 0.925 202 T CB -0.260 68.708 68.868 0.167 0.000 1.036 202 T HN 0.343 nan 8.240 nan 0.000 0.544 203 T N -1.283 113.063 114.554 -0.346 0.000 2.859 203 T HA 0.764 5.113 4.350 -0.001 0.000 0.281 203 T C 1.203 175.373 174.700 -0.883 0.000 1.005 203 T CA -0.338 61.441 62.100 -0.535 0.000 1.025 203 T CB 1.747 70.399 68.868 -0.360 0.000 0.977 203 T HN 0.096 nan 8.240 nan 0.000 0.458 204 A N 2.312 124.605 122.820 -0.879 0.000 2.178 204 A HA 0.277 4.596 4.320 -0.001 0.000 0.211 204 A C 1.593 178.997 177.584 -0.299 0.000 1.157 204 A CA 0.714 52.309 52.037 -0.737 0.000 0.780 204 A CB -0.946 17.752 19.000 -0.503 0.000 0.828 204 A HN 1.085 nan 8.150 nan 0.000 0.476 205 T N -2.497 111.916 114.554 -0.235 0.000 2.753 205 T HA 0.251 4.600 4.350 -0.001 0.000 0.309 205 T C 1.368 176.002 174.700 -0.110 0.000 1.043 205 T CA 0.388 62.414 62.100 -0.124 0.000 0.964 205 T CB 0.515 69.335 68.868 -0.081 0.000 1.206 205 T HN 0.394 nan 8.240 nan 0.000 0.528 206 S N -0.479 115.180 115.700 -0.069 0.000 2.453 206 S HA 0.041 4.510 4.470 -0.001 0.000 0.231 206 S C 1.364 175.924 174.600 -0.066 0.000 1.005 206 S CA 0.444 58.610 58.200 -0.057 0.000 0.949 206 S CB -1.336 61.843 63.200 -0.037 0.000 0.774 206 S HN 1.150 nan 8.310 nan 0.000 0.510 207 T N 1.104 115.612 114.554 -0.076 0.000 2.795 207 T HA 0.129 4.478 4.350 -0.001 0.000 0.314 207 T C -0.142 174.481 174.700 -0.127 0.000 1.069 207 T CA -0.610 61.435 62.100 -0.091 0.000 1.071 207 T CB 0.246 69.063 68.868 -0.085 0.000 0.988 207 T HN 0.441 nan 8.240 nan 0.000 0.543 208 N N 0.868 119.490 118.700 -0.130 0.000 2.746 208 N HA 0.390 5.130 4.740 -0.001 0.000 0.250 208 N C -1.625 173.785 175.510 -0.167 0.000 1.146 208 N CA -0.844 52.131 53.050 -0.125 0.000 0.828 208 N CB 0.368 38.810 38.487 -0.075 0.000 1.158 208 N HN 0.636 nan 8.380 nan 0.000 0.519 209 c N 1.733 120.165 118.600 -0.281 0.000 2.698 209 c HA 0.643 5.213 4.570 -0.001 0.000 0.309 209 c C 0.609 174.509 174.090 -0.316 0.000 1.186 209 c CA -0.665 55.419 56.329 -0.407 0.000 1.474 209 c CB 1.126 43.035 42.510 -1.002 0.000 2.020 209 c HN 0.737 nan 8.230 nan 0.000 0.474 210 A N 1.532 124.287 122.820 -0.109 0.000 3.215 210 A HA 0.430 4.749 4.320 -0.001 0.000 0.269 210 A C 0.414 178.139 177.584 0.234 0.000 1.517 210 A CA -0.044 52.033 52.037 0.067 0.000 1.221 210 A CB -0.436 18.639 19.000 0.124 0.000 1.160 210 A HN 0.876 nan 8.150 nan 0.000 0.620 211 Y N 0.546 120.973 120.300 0.212 0.000 2.133 211 Y HA -0.099 4.451 4.550 -0.001 0.000 0.287 211 Y C 0.475 176.503 175.900 0.214 0.000 1.134 211 Y CA 0.514 58.775 58.100 0.268 0.000 1.133 211 Y CB -0.563 38.086 38.460 0.316 0.000 0.987 211 Y HN 0.512 nan 8.280 nan 0.000 0.502 212 D N 1.028 121.627 120.400 0.331 0.000 2.312 212 D HA 0.313 4.952 4.640 -0.001 0.000 0.252 212 D C -0.029 176.242 176.300 -0.049 0.000 1.150 212 D CA -0.078 53.987 54.000 0.108 0.000 0.870 212 D CB 0.776 41.676 40.800 0.167 0.000 1.153 212 D HN -0.126 nan 8.370 nan 0.000 0.457 213 R N 1.942 122.223 120.500 -0.364 0.000 2.837 213 R HA 0.633 4.973 4.340 -0.001 0.000 0.271 213 R C -0.843 175.145 176.300 -0.522 0.000 0.993 213 R CA -0.840 54.994 56.100 -0.442 0.000 0.931 213 R CB 1.550 31.494 30.300 -0.594 0.000 1.206 213 R HN 0.470 nan 8.270 nan 0.000 0.474 214 I N 1.405 121.765 120.570 -0.349 0.000 2.439 214 I HA 0.348 4.517 4.170 -0.001 0.000 0.285 214 I C -0.622 175.316 176.117 -0.297 0.000 1.021 214 I CA -0.954 60.183 61.300 -0.272 0.000 1.091 214 I CB 2.160 40.068 38.000 -0.154 0.000 1.242 214 I HN 0.012 nan 8.210 nan 0.000 0.439 215 V N 6.693 126.417 119.914 -0.317 0.000 2.448 215 V HA 0.511 4.630 4.120 -0.001 0.000 0.295 215 V C -0.155 175.882 176.094 -0.095 0.000 1.025 215 V CA -0.761 61.334 62.300 -0.343 0.000 0.859 215 V CB 2.210 33.674 31.823 -0.599 0.000 0.988 215 V HN 0.508 nan 8.190 nan 0.000 0.431 216 V N 1.983 121.889 119.914 -0.014 0.000 2.604 216 V HA 1.048 5.167 4.120 -0.001 0.000 0.305 216 V C -0.090 176.051 176.094 0.078 0.000 1.043 216 V CA -0.617 61.706 62.300 0.040 0.000 0.888 216 V CB 1.455 33.272 31.823 -0.010 0.000 0.995 216 V HN 1.094 nan 8.190 nan 0.000 0.429 217 A N 2.931 125.793 122.820 0.070 0.000 2.380 217 A HA 1.064 5.384 4.320 -0.001 0.000 0.315 217 A C 0.358 177.974 177.584 0.053 0.000 1.101 217 A CA -0.417 51.585 52.037 -0.058 0.000 0.771 217 A CB 1.320 20.140 19.000 -0.300 0.000 1.287 217 A HN 2.884 nan 8.150 nan 0.000 0.436 218 G N 0.124 108.938 108.800 0.023 0.000 3.055 218 G HA2 0.136 4.096 3.960 -0.001 0.000 0.686 218 G HA3 0.136 4.096 3.960 -0.001 0.000 0.686 218 G C 0.540 175.454 174.900 0.025 0.000 1.087 218 G CA 0.087 45.223 45.100 0.060 0.000 0.779 218 G HN 1.233 nan 8.290 nan 0.000 0.599 219 S N 0.937 116.651 115.700 0.022 0.000 2.365 219 S HA -0.114 4.356 4.470 -0.001 0.000 0.225 219 S C 2.623 177.229 174.600 0.010 0.000 1.039 219 S CA 1.706 59.914 58.200 0.013 0.000 1.033 219 S CB -0.248 62.962 63.200 0.017 0.000 0.887 219 S HN 0.545 nan 8.310 nan 0.000 0.447 220 L N 0.425 121.661 121.223 0.020 0.000 1.994 220 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 220 L C 2.390 179.253 176.870 -0.010 0.000 1.071 220 L CA 1.088 55.936 54.840 0.014 0.000 0.745 220 L CB -0.427 41.652 42.059 0.033 0.000 0.892 220 L HN 0.323 nan 8.230 nan 0.000 0.431 221 L N -0.189 121.026 121.223 -0.013 0.000 2.012 221 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 221 L C 2.511 179.340 176.870 -0.069 0.000 1.073 221 L CA 1.778 56.575 54.840 -0.072 0.000 0.748 221 L CB -0.608 41.412 42.059 -0.065 0.000 0.891 221 L HN 0.260 nan 8.230 nan 0.000 0.431 222 Q N -0.809 118.971 119.800 -0.034 0.000 2.096 222 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 222 Q C 2.203 178.187 176.000 -0.028 0.000 0.982 222 Q CA 2.097 57.884 55.803 -0.027 0.000 0.850 222 Q CB -0.277 28.454 28.738 -0.012 0.000 0.901 222 Q HN 0.777 nan 8.270 nan 0.000 0.422 223 S N -0.773 114.913 115.700 -0.024 0.000 2.489 223 S HA 0.017 4.486 4.470 -0.001 0.000 0.228 223 S C 1.842 176.423 174.600 -0.031 0.000 0.995 223 S CA 0.772 58.960 58.200 -0.021 0.000 0.934 223 S CB 0.138 63.332 63.200 -0.011 0.000 0.771 223 S HN 0.103 nan 8.310 nan 0.000 0.522 224 S N 1.130 116.801 115.700 -0.049 0.000 2.461 224 S HA 0.182 4.651 4.470 -0.001 0.000 0.228 224 S C 0.637 175.194 174.600 -0.072 0.000 1.005 224 S CA 0.054 58.215 58.200 -0.065 0.000 0.942 224 S CB -0.277 62.864 63.200 -0.100 0.000 0.776 224 S HN 0.415 nan 8.310 nan 0.000 0.514 225 V N 3.272 123.144 119.914 -0.070 0.000 2.585 225 V HA 0.061 4.181 4.120 -0.001 0.000 0.296 225 V C 0.274 176.343 176.094 -0.041 0.000 1.035 225 V CA -0.221 62.041 62.300 -0.063 0.000 1.084 225 V CB 0.699 32.489 31.823 -0.055 0.000 0.953 225 V HN 0.103 nan 8.190 nan 0.000 0.483 226 V N 8.467 128.358 119.914 -0.038 0.000 2.455 226 V HA 0.179 4.299 4.120 -0.001 0.000 0.273 226 V C -1.995 174.088 176.094 -0.019 0.000 1.045 226 V CA -1.509 60.776 62.300 -0.025 0.000 0.976 226 V CB 0.958 32.768 31.823 -0.022 0.000 0.993 226 V HN 0.804 nan 8.190 nan 0.000 0.475 227 P HA 0.205 nan 4.420 nan 0.000 0.263 227 P C 0.951 178.247 177.300 -0.007 0.000 1.195 227 P CA 1.087 64.182 63.100 -0.009 0.000 0.762 227 P CB 0.563 32.258 31.700 -0.007 0.000 0.799 228 G N 2.834 111.632 108.800 -0.004 0.000 2.162 228 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 228 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 228 G C 1.124 176.023 174.900 -0.001 0.000 0.976 228 G CA 0.618 45.717 45.100 -0.002 0.000 0.655 228 G HN 0.599 nan 8.290 nan 0.000 0.533 229 S N -0.734 114.964 115.700 -0.004 0.000 2.470 229 S HA 0.576 5.046 4.470 -0.001 0.000 0.225 229 S C 1.425 176.027 174.600 0.003 0.000 1.006 229 S CA 1.261 59.460 58.200 -0.001 0.000 0.934 229 S CB 0.246 63.442 63.200 -0.008 0.000 0.778 229 S HN 1.880 nan 8.310 nan 0.000 0.517 230 A N 1.465 124.284 122.820 -0.003 0.000 2.404 230 A HA 0.774 5.093 4.320 -0.001 0.000 0.273 230 A C 0.288 177.878 177.584 0.009 0.000 1.144 230 A CA 0.110 52.144 52.037 -0.004 0.000 0.806 230 A CB -0.307 18.685 19.000 -0.013 0.000 1.080 230 A HN 1.286 nan 8.150 nan 0.000 0.509 231 A N 3.916 126.747 122.820 0.018 0.000 2.567 231 A HA 0.771 5.091 4.320 -0.001 0.000 0.291 231 A C -3.351 174.263 177.584 0.051 0.000 1.048 231 A CA -1.167 50.888 52.037 0.030 0.000 0.661 231 A CB 0.621 19.638 19.000 0.028 0.000 1.288 231 A HN 0.510 nan 8.150 nan 0.000 0.424 232 P HA 0.447 nan 4.420 nan 0.000 0.275 232 P C -0.970 176.361 177.300 0.051 0.000 1.228 232 P CA 0.054 63.205 63.100 0.085 0.000 0.786 232 P CB 0.249 32.019 31.700 0.117 0.000 0.927 233 F N 2.738 122.628 119.950 -0.100 0.000 2.334 233 F HA 0.261 4.787 4.527 -0.001 0.000 0.367 233 F C -0.024 175.503 175.800 -0.456 0.000 1.115 233 F CA -1.170 56.724 58.000 -0.177 0.000 1.116 233 F CB 0.200 39.181 39.000 -0.032 0.000 1.230 233 F HN 0.124 nan 8.300 nan 0.000 0.484 234 D N 6.602 126.281 120.400 -1.201 0.000 2.402 234 D HA -0.001 4.639 4.640 -0.001 0.000 0.235 234 D C 0.917 176.288 176.300 -1.549 0.000 1.226 234 D CA -0.260 52.719 54.000 -1.700 0.000 0.918 234 D CB -0.028 40.074 40.800 -1.165 0.000 1.043 234 D HN 0.473 nan 8.370 nan 0.000 0.506 235 F N 2.298 121.503 119.950 -1.242 0.000 2.407 235 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 235 F C 2.056 177.509 175.800 -0.579 0.000 1.097 235 F CA 0.244 57.629 58.000 -1.025 0.000 1.422 235 F CB -0.597 38.141 39.000 -0.436 0.000 1.067 235 F HN 0.345 nan 8.300 nan 0.000 0.539 236 Q N 1.401 120.826 119.800 -0.624 0.000 2.020 236 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 236 Q C 2.419 178.276 176.000 -0.238 0.000 0.982 236 Q CA 1.853 57.491 55.803 -0.275 0.000 0.838 236 Q CB -0.402 28.193 28.738 -0.239 0.000 0.899 236 Q HN 0.505 nan 8.270 nan 0.000 0.423 237 A N 0.760 123.370 122.820 -0.350 0.000 1.902 237 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 237 A C 2.291 179.728 177.584 -0.245 0.000 1.181 237 A CA 1.708 53.585 52.037 -0.266 0.000 0.623 237 A CB -1.007 17.814 19.000 -0.298 0.000 0.818 237 A HN 0.573 nan 8.150 nan 0.000 0.443 238 A N -1.281 121.291 122.820 -0.413 0.000 1.883 238 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 238 A C 1.827 179.373 177.584 -0.063 0.000 1.186 238 A CA 1.687 53.524 52.037 -0.333 0.000 0.624 238 A CB -0.670 17.927 19.000 -0.673 0.000 0.822 238 A HN 0.599 nan 8.150 nan 0.000 0.444 239 Y N -0.801 119.523 120.300 0.041 0.000 2.458 239 Y HA 0.404 4.954 4.550 -0.001 0.000 0.256 239 Y C 1.657 177.598 175.900 0.068 0.000 1.159 239 Y CA -0.770 57.393 58.100 0.105 0.000 1.261 239 Y CB -0.799 37.778 38.460 0.194 0.000 1.119 239 Y HN 0.416 nan 8.280 nan 0.000 0.524 240 G N 1.342 110.220 108.800 0.130 0.000 2.314 240 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.292 240 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.292 240 G C -0.149 174.793 174.900 0.069 0.000 1.059 240 G CA 0.135 45.280 45.100 0.076 0.000 0.982 240 G HN 0.306 nan 8.290 nan 0.000 0.505 241 L N 0.213 121.465 121.223 0.049 0.000 2.416 241 L HA 0.652 4.991 4.340 -0.001 0.000 0.262 241 L C 1.405 178.280 176.870 0.008 0.000 1.093 241 L CA -0.423 54.429 54.840 0.022 0.000 0.801 241 L CB 1.350 43.410 42.059 0.002 0.000 1.191 241 L HN 0.446 nan 8.230 nan 0.000 0.459 242 S N -0.750 114.956 115.700 0.010 0.000 2.645 242 S HA 0.069 4.539 4.470 -0.001 0.000 0.266 242 S C 0.740 175.344 174.600 0.006 0.000 1.258 242 S CA -0.573 57.631 58.200 0.007 0.000 0.990 242 S CB 1.019 64.227 63.200 0.014 0.000 0.967 242 S HN 0.751 nan 8.310 nan 0.000 0.556 243 N N 0.711 119.412 118.700 0.001 0.000 2.120 243 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 243 N C 1.391 176.913 175.510 0.019 0.000 1.024 243 N CA 1.601 54.651 53.050 0.000 0.000 0.852 243 N CB -0.192 38.289 38.487 -0.010 0.000 1.003 243 N HN 0.745 nan 8.380 nan 0.000 0.424 244 E N 0.450 120.662 120.200 0.020 0.000 2.077 244 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 244 E C 1.872 178.497 176.600 0.041 0.000 0.989 244 E CA 1.306 57.723 56.400 0.029 0.000 0.800 244 E CB -0.167 29.547 29.700 0.024 0.000 0.746 244 E HN 0.315 nan 8.360 nan 0.000 0.452 245 M N 0.663 120.284 119.600 0.035 0.000 2.132 245 M HA -0.044 4.436 4.480 -0.001 0.000 0.263 245 M C 2.050 178.392 176.300 0.070 0.000 1.065 245 M CA 1.769 57.085 55.300 0.028 0.000 1.122 245 M CB -0.312 32.282 32.600 -0.010 0.000 1.365 245 M HN 0.102 nan 8.290 nan 0.000 0.411 246 A N 0.147 123.033 122.820 0.110 0.000 1.883 246 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 246 A C 2.153 179.910 177.584 0.289 0.000 1.186 246 A CA 1.939 54.139 52.037 0.271 0.000 0.624 246 A CB -1.236 17.832 19.000 0.113 0.000 0.822 246 A HN 0.593 nan 8.150 nan 0.000 0.444 247 L N -0.835 120.476 121.223 0.145 0.000 2.201 247 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 247 L C 2.996 179.943 176.870 0.129 0.000 1.105 247 L CA 0.816 55.730 54.840 0.123 0.000 0.775 247 L CB -0.527 41.569 42.059 0.061 0.000 0.913 247 L HN 0.439 nan 8.230 nan 0.000 0.440 248 A N 0.368 123.254 122.820 0.110 0.000 1.972 248 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 248 A C 2.198 179.844 177.584 0.103 0.000 1.169 248 A CA 1.372 53.462 52.037 0.088 0.000 0.635 248 A CB -0.482 18.558 19.000 0.068 0.000 0.810 248 A HN 0.362 nan 8.150 nan 0.000 0.446 249 I N -2.050 118.605 120.570 0.142 0.000 2.162 249 I HA -0.007 4.162 4.170 -0.001 0.000 0.238 249 I C 1.158 177.374 176.117 0.165 0.000 1.076 249 I CA 1.168 62.541 61.300 0.122 0.000 1.353 249 I CB -0.051 37.963 38.000 0.024 0.000 1.063 249 I HN 0.325 nan 8.210 nan 0.000 0.408 250 S N -0.678 115.212 115.700 0.317 0.000 2.595 250 S HA 0.102 4.572 4.470 -0.001 0.000 0.270 250 S C -0.734 174.063 174.600 0.328 0.000 1.145 250 S CA -0.564 57.828 58.200 0.321 0.000 0.825 250 S CB 1.159 64.587 63.200 0.379 0.000 1.107 250 S HN 0.409 nan 8.310 nan 0.000 0.461 251 D N 0.570 121.114 120.400 0.240 0.000 2.350 251 D HA 0.085 4.724 4.640 -0.001 0.000 0.213 251 D C 0.184 176.456 176.300 -0.046 0.000 1.031 251 D CA 0.577 54.631 54.000 0.090 0.000 0.861 251 D CB -0.164 40.679 40.800 0.071 0.000 0.926 251 D HN 0.554 nan 8.370 nan 0.000 0.520 252 H N -0.701 118.450 119.070 0.136 0.000 2.679 252 H HA 0.278 4.834 4.556 -0.001 0.000 0.367 252 H C -0.738 174.785 175.328 0.325 0.000 1.162 252 H CA -0.681 55.446 56.048 0.131 0.000 1.181 252 H CB 1.402 31.309 29.762 0.241 0.000 1.693 252 H HN -0.110 nan 8.280 nan 0.000 0.538 253 Y N 0.816 121.331 120.300 0.358 0.000 2.376 253 Y HA 0.226 4.775 4.550 -0.001 0.000 0.325 253 Y C -1.952 174.054 175.900 0.177 0.000 1.199 253 Y CA -2.962 55.268 58.100 0.217 0.000 1.206 253 Y CB 0.254 38.696 38.460 -0.030 0.000 1.229 253 Y HN 0.419 nan 8.280 nan 0.000 0.480 254 P HA 0.142 nan 4.420 nan 0.000 0.272 254 P C -0.990 176.362 177.300 0.087 0.000 1.223 254 P CA -0.248 62.828 63.100 -0.039 0.000 0.784 254 P CB 0.644 32.166 31.700 -0.296 0.000 0.923 255 V N -0.735 119.196 119.914 0.028 0.000 2.513 255 V HA 0.754 4.874 4.120 -0.001 0.000 0.299 255 V C -0.211 175.829 176.094 -0.090 0.000 1.035 255 V CA -0.859 61.445 62.300 0.007 0.000 0.889 255 V CB 1.343 33.167 31.823 0.001 0.000 0.988 255 V HN 0.710 nan 8.190 nan 0.000 0.440 256 E N 2.939 123.102 120.200 -0.062 0.000 2.416 256 E HA 0.874 5.224 4.350 -0.001 0.000 0.273 256 E C -1.710 174.859 176.600 -0.053 0.000 0.935 256 E CA -1.079 55.250 56.400 -0.118 0.000 0.784 256 E CB 2.818 32.485 29.700 -0.055 0.000 1.301 256 E HN 0.717 nan 8.360 nan 0.000 0.454 257 V N 0.335 120.214 119.914 -0.058 0.000 3.087 257 V HA 0.544 4.664 4.120 -0.001 0.000 0.306 257 V C -1.519 174.557 176.094 -0.029 0.000 1.187 257 V CA -0.295 61.980 62.300 -0.042 0.000 0.999 257 V CB 2.663 34.447 31.823 -0.065 0.000 1.049 257 V HN 0.916 nan 8.190 nan 0.000 0.431 258 T N 6.295 120.832 114.554 -0.028 0.000 2.823 258 T HA 0.684 5.034 4.350 -0.001 0.000 0.279 258 T C -0.690 173.976 174.700 -0.057 0.000 0.998 258 T CA -0.308 61.775 62.100 -0.028 0.000 0.994 258 T CB 1.154 70.015 68.868 -0.013 0.000 0.960 258 T HN 0.554 nan 8.240 nan 0.000 0.448 259 L N 1.945 123.126 121.223 -0.071 0.000 2.342 259 L HA 0.717 5.056 4.340 -0.001 0.000 0.271 259 L C 0.359 177.190 176.870 -0.065 0.000 1.008 259 L CA -0.806 53.976 54.840 -0.097 0.000 0.818 259 L CB 2.203 44.162 42.059 -0.168 0.000 1.296 259 L HN 0.584 nan 8.230 nan 0.000 0.427 260 T N 0.000 114.519 114.554 -0.058 0.000 3.816 260 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 260 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 260 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658