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 1v8t_1_A DATA FIRST_RESID 11 DATA SEQUENCE RTYLYRGRIL NLALEGRYEI VEHKPAVAVI ALREGRMLFV RQMRPAVGLA DATA SEQUENCE PLEIPAGLIE PGEDPLEAAR RELAEETGLS GDLTYLFSYF VSPGFTDEKT DATA SEQUENCE HVFLAENLKE VEAXXXXXXA IEVVWMRPEE ALERHQRGEV EFSATGLVGV DATA SEQUENCE LYYHAFLR 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.242 176.300 -0.096 0.000 0.893 11 R CA 0.000 56.047 56.100 -0.089 0.000 0.921 11 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 12 T N 4.100 118.579 114.554 -0.125 0.000 2.771 12 T HA 0.396 4.747 4.350 0.001 0.000 0.281 12 T C -0.644 173.979 174.700 -0.128 0.000 0.982 12 T CA -0.271 61.811 62.100 -0.030 0.000 0.978 12 T CB 0.455 69.330 68.868 0.012 0.000 0.930 12 T HN 0.206 nan 8.240 nan 0.000 0.447 13 Y N 2.492 122.818 120.300 0.043 0.000 2.316 13 Y HA 0.305 4.856 4.550 0.001 0.000 0.331 13 Y C 0.752 176.693 175.900 0.069 0.000 1.083 13 Y CA -1.081 57.051 58.100 0.054 0.000 1.206 13 Y CB 0.738 39.218 38.460 0.034 0.000 1.195 13 Y HN 0.451 nan 8.280 nan 0.000 0.497 14 L N 3.393 124.733 121.223 0.195 0.000 2.616 14 L HA 0.203 4.543 4.340 0.001 0.000 0.229 14 L C -0.819 176.221 176.870 0.284 0.000 1.110 14 L CA 0.012 54.960 54.840 0.180 0.000 0.884 14 L CB -0.389 41.743 42.059 0.121 0.000 1.115 14 L HN 0.623 nan 8.230 nan 0.000 0.481 15 Y N -0.395 119.988 120.300 0.138 0.000 2.457 15 Y HA 0.457 5.007 4.550 0.000 0.000 0.322 15 Y C -1.083 174.899 175.900 0.136 0.000 1.218 15 Y CA -1.447 56.720 58.100 0.112 0.000 1.116 15 Y CB 1.105 39.615 38.460 0.084 0.000 1.335 15 Y HN -0.083 nan 8.280 nan 0.000 0.452 16 R N 4.204 124.340 120.500 -0.606 0.000 2.415 16 R HA 0.559 4.900 4.340 0.001 0.000 0.292 16 R C 0.084 175.872 176.300 -0.855 0.000 1.295 16 R CA -0.435 55.367 56.100 -0.497 0.000 1.137 16 R CB 1.393 31.526 30.300 -0.279 0.000 1.135 16 R HN 0.836 nan 8.270 nan 0.000 0.560 17 G N 0.844 109.132 108.800 -0.853 0.000 2.606 17 G HA2 0.164 4.125 3.960 0.001 0.000 0.262 17 G HA3 0.164 4.125 3.960 0.001 0.000 0.262 17 G C 0.548 175.356 174.900 -0.154 0.000 1.394 17 G CA -0.514 44.291 45.100 -0.492 0.000 1.044 17 G HN 0.416 nan 8.290 nan 0.000 0.553 18 R N -0.696 119.790 120.500 -0.024 0.000 2.055 18 R HA 0.090 4.431 4.340 0.001 0.000 0.226 18 R C 2.182 178.453 176.300 -0.049 0.000 1.135 18 R CA 1.613 57.698 56.100 -0.026 0.000 0.959 18 R CB -0.336 29.971 30.300 0.011 0.000 0.854 18 R HN 0.571 nan 8.270 nan 0.000 0.431 19 I N -1.202 119.342 120.570 -0.045 0.000 4.082 19 I HA 0.326 4.497 4.170 0.001 0.000 0.337 19 I C -0.611 175.360 176.117 -0.243 0.000 1.352 19 I CA -0.552 60.653 61.300 -0.158 0.000 1.097 19 I CB 0.448 38.357 38.000 -0.151 0.000 1.048 19 I HN -0.035 nan 8.210 nan 0.000 0.393 20 L N -1.846 119.343 121.223 -0.057 0.000 2.775 20 L HA 0.690 5.031 4.340 0.001 0.000 0.263 20 L C -1.991 174.945 176.870 0.110 0.000 1.017 20 L CA -0.735 54.124 54.840 0.031 0.000 0.891 20 L CB 1.318 43.460 42.059 0.137 0.000 1.482 20 L HN -0.128 nan 8.230 nan 0.000 0.410 21 N N 1.200 119.995 118.700 0.158 0.000 2.238 21 N HA 0.732 5.473 4.740 0.001 0.000 0.302 21 N C -1.753 173.918 175.510 0.268 0.000 1.072 21 N CA -0.328 52.846 53.050 0.207 0.000 0.792 21 N CB 2.639 41.272 38.487 0.243 0.000 1.425 21 N HN 0.834 nan 8.380 nan 0.000 0.478 22 L N 1.464 122.877 121.223 0.318 0.000 2.305 22 L HA 0.878 5.219 4.340 0.001 0.000 0.284 22 L C -0.646 176.295 176.870 0.119 0.000 1.013 22 L CA -0.532 54.442 54.840 0.225 0.000 0.819 22 L CB 0.692 42.891 42.059 0.233 0.000 1.227 22 L HN 0.682 nan 8.230 nan 0.000 0.417 23 A N 5.203 128.013 122.820 -0.017 0.000 2.486 23 A HA 0.915 5.236 4.320 0.001 0.000 0.289 23 A C -1.627 175.890 177.584 -0.111 0.000 1.176 23 A CA -0.693 51.208 52.037 -0.225 0.000 0.757 23 A CB 1.368 19.975 19.000 -0.655 0.000 1.337 23 A HN 0.683 nan 8.150 nan 0.000 0.423 24 L N -0.021 121.120 121.223 -0.137 0.000 2.401 24 L HA 0.534 4.875 4.340 0.001 0.000 0.266 24 L C -0.464 176.384 176.870 -0.038 0.000 0.991 24 L CA -0.274 54.541 54.840 -0.042 0.000 0.818 24 L CB 2.314 44.363 42.059 -0.017 0.000 1.321 24 L HN 0.808 nan 8.230 nan 0.000 0.413 25 E N 2.116 122.339 120.200 0.038 0.000 3.786 25 E HA 0.309 4.660 4.350 0.001 0.000 0.215 25 E C 0.536 177.203 176.600 0.113 0.000 1.188 25 E CA 0.212 56.648 56.400 0.060 0.000 1.248 25 E CB 1.293 31.033 29.700 0.067 0.000 1.260 25 E HN 0.916 nan 8.360 nan 0.000 0.426 26 G N 2.121 110.956 108.800 0.059 0.000 3.274 26 G HA2 -0.454 3.506 3.960 0.001 0.000 0.313 26 G HA3 -0.454 3.506 3.960 0.001 0.000 0.313 26 G C 1.119 176.033 174.900 0.024 0.000 1.295 26 G CA 0.711 45.839 45.100 0.047 0.000 1.004 26 G HN 0.382 nan 8.290 nan 0.000 0.614 27 R N 0.203 120.714 120.500 0.018 0.000 2.078 27 R HA 0.224 4.564 4.340 0.001 0.000 0.224 27 R C 1.167 177.354 176.300 -0.189 0.000 1.149 27 R CA 1.351 57.351 56.100 -0.166 0.000 0.916 27 R CB -1.244 28.799 30.300 -0.429 0.000 0.821 27 R HN 0.539 nan 8.270 nan 0.000 0.434 28 Y N 2.075 122.374 120.300 -0.003 0.000 2.810 28 Y HA -0.035 4.515 4.550 0.001 0.000 0.332 28 Y C 0.134 176.037 175.900 0.006 0.000 1.243 28 Y CA 0.379 58.483 58.100 0.006 0.000 1.537 28 Y CB -0.216 38.246 38.460 0.004 0.000 1.265 28 Y HN 0.130 nan 8.280 nan 0.000 0.572 29 E N 4.486 124.769 120.200 0.138 0.000 2.115 29 E HA 0.440 4.791 4.350 0.001 0.000 0.282 29 E C -0.855 175.852 176.600 0.178 0.000 0.987 29 E CA -0.265 56.201 56.400 0.109 0.000 0.797 29 E CB 0.888 30.629 29.700 0.068 0.000 1.086 29 E HN 0.482 nan 8.360 nan 0.000 0.397 30 I N 3.276 123.924 120.570 0.129 0.000 2.389 30 I HA 0.215 4.385 4.170 0.001 0.000 0.288 30 I C -0.623 175.573 176.117 0.132 0.000 0.999 30 I CA -1.077 60.298 61.300 0.125 0.000 1.129 30 I CB 1.764 39.789 38.000 0.041 0.000 1.288 30 I HN 0.231 nan 8.210 nan 0.000 0.444 31 V N 6.414 126.440 119.914 0.186 0.000 2.334 31 V HA 0.187 4.308 4.120 0.001 0.000 0.267 31 V C 0.243 176.415 176.094 0.129 0.000 1.040 31 V CA -0.632 61.787 62.300 0.198 0.000 0.866 31 V CB 0.555 32.566 31.823 0.312 0.000 1.019 31 V HN 0.689 nan 8.190 nan 0.000 0.468 32 E N 4.326 124.613 120.200 0.144 0.000 2.338 32 E HA 0.330 4.680 4.350 0.001 0.000 0.272 32 E C -0.467 176.237 176.600 0.173 0.000 1.029 32 E CA -0.175 56.308 56.400 0.139 0.000 0.872 32 E CB 0.999 30.792 29.700 0.154 0.000 1.015 32 E HN 0.615 nan 8.360 nan 0.000 0.417 33 H N 2.155 121.257 119.070 0.054 0.000 2.930 33 H HA 0.264 4.821 4.556 0.001 0.000 0.371 33 H C -0.885 174.472 175.328 0.048 0.000 1.169 33 H CA -0.811 55.269 56.048 0.053 0.000 1.157 33 H CB 1.312 31.097 29.762 0.038 0.000 1.789 33 H HN 0.352 nan 8.280 nan 0.000 0.547 34 K N 3.921 124.421 120.400 0.166 0.000 2.355 34 K HA 0.149 4.469 4.320 0.001 0.000 0.270 34 K C -2.174 174.602 176.600 0.292 0.000 1.003 34 K CA -1.361 55.030 56.287 0.174 0.000 0.957 34 K CB 0.376 32.901 32.500 0.041 0.000 0.939 34 K HN 0.417 nan 8.250 nan 0.000 0.482 35 P HA 0.066 nan 4.420 nan 0.000 0.272 35 P C -1.253 176.116 177.300 0.116 0.000 1.223 35 P CA -0.190 62.988 63.100 0.130 0.000 0.784 35 P CB 1.173 32.943 31.700 0.117 0.000 0.923 36 A N 1.529 124.411 122.820 0.103 0.000 2.486 36 A HA 0.778 5.099 4.320 0.001 0.000 0.289 36 A C -0.445 177.214 177.584 0.125 0.000 1.176 36 A CA -0.568 51.522 52.037 0.088 0.000 0.757 36 A CB 1.521 20.556 19.000 0.059 0.000 1.337 36 A HN 0.424 nan 8.150 nan 0.000 0.423 37 V N -3.479 116.496 119.914 0.101 0.000 3.074 37 V HA 1.010 5.131 4.120 0.001 0.000 0.314 37 V C -0.218 175.952 176.094 0.127 0.000 1.117 37 V CA -0.385 62.008 62.300 0.155 0.000 1.014 37 V CB 1.247 33.117 31.823 0.078 0.000 1.057 37 V HN 2.219 nan 8.190 nan 0.000 0.438 38 A N 1.673 124.603 122.820 0.183 0.000 2.486 38 A HA 0.878 5.198 4.320 0.001 0.000 0.300 38 A C -1.209 176.457 177.584 0.136 0.000 1.048 38 A CA -0.615 51.503 52.037 0.134 0.000 0.696 38 A CB 2.095 21.186 19.000 0.152 0.000 1.278 38 A HN 1.495 nan 8.150 nan 0.000 0.405 39 V N 3.077 123.024 119.914 0.056 0.000 2.444 39 V HA 0.417 4.538 4.120 0.001 0.000 0.294 39 V C -0.396 175.678 176.094 -0.034 0.000 1.022 39 V CA -0.226 62.090 62.300 0.027 0.000 0.850 39 V CB 1.427 33.242 31.823 -0.014 0.000 0.992 39 V HN 0.739 nan 8.190 nan 0.000 0.426 40 I N 4.309 124.849 120.570 -0.050 0.000 2.315 40 I HA 0.715 4.885 4.170 0.001 0.000 0.291 40 I C 0.327 176.419 176.117 -0.042 0.000 1.006 40 I CA -0.218 61.037 61.300 -0.075 0.000 1.265 40 I CB 1.502 39.445 38.000 -0.096 0.000 1.387 40 I HN 0.718 nan 8.210 nan 0.000 0.475 41 A N 7.269 130.051 122.820 -0.064 0.000 2.359 41 A HA 0.760 5.080 4.320 0.001 0.000 0.303 41 A C -1.378 176.258 177.584 0.087 0.000 1.066 41 A CA -0.443 51.605 52.037 0.018 0.000 0.730 41 A CB 1.533 20.537 19.000 0.007 0.000 1.211 41 A HN 0.578 nan 8.150 nan 0.000 0.439 42 L N 1.768 123.091 121.223 0.167 0.000 2.334 42 L HA 0.857 5.198 4.340 0.001 0.000 0.276 42 L C -0.019 176.983 176.870 0.221 0.000 1.014 42 L CA -0.286 54.680 54.840 0.210 0.000 0.815 42 L CB 1.579 43.765 42.059 0.211 0.000 1.268 42 L HN 0.778 nan 8.230 nan 0.000 0.428 43 R N 3.349 123.961 120.500 0.186 0.000 2.585 43 R HA 0.275 4.616 4.340 0.001 0.000 0.288 43 R C -1.031 175.213 176.300 -0.095 0.000 1.194 43 R CA -0.269 55.829 56.100 -0.004 0.000 1.006 43 R CB 0.801 30.989 30.300 -0.185 0.000 1.229 43 R HN 0.811 nan 8.270 nan 0.000 0.412 44 E N 2.575 122.745 120.200 -0.050 0.000 2.297 44 E HA -0.258 4.092 4.350 0.001 0.000 0.228 44 E C 0.506 177.099 176.600 -0.011 0.000 1.213 44 E CA 0.824 57.194 56.400 -0.049 0.000 0.712 44 E CB -1.170 28.463 29.700 -0.112 0.000 1.202 44 E HN 1.164 nan 8.360 nan 0.000 0.376 45 G N 0.065 108.892 108.800 0.045 0.000 2.184 45 G HA2 -0.386 3.574 3.960 0.001 0.000 0.264 45 G HA3 -0.386 3.574 3.960 0.001 0.000 0.264 45 G C 0.218 175.140 174.900 0.037 0.000 0.975 45 G CA 0.765 45.908 45.100 0.071 0.000 0.642 45 G HN 0.328 nan 8.290 nan 0.000 0.536 46 R N -0.564 119.977 120.500 0.069 0.000 2.589 46 R HA 0.690 5.031 4.340 0.001 0.000 0.293 46 R C 0.056 176.522 176.300 0.277 0.000 0.963 46 R CA -0.817 55.386 56.100 0.170 0.000 0.905 46 R CB 1.585 32.032 30.300 0.245 0.000 1.144 46 R HN 0.304 nan 8.270 nan 0.000 0.459 47 M N 2.667 122.334 119.600 0.111 0.000 2.367 47 M HA 0.241 4.722 4.480 0.001 0.000 0.339 47 M C -0.826 175.252 176.300 -0.371 0.000 1.177 47 M CA -0.985 54.193 55.300 -0.202 0.000 1.068 47 M CB 1.052 33.263 32.600 -0.648 0.000 1.602 47 M HN 0.419 nan 8.290 nan 0.000 0.457 48 L N 5.603 126.435 121.223 -0.652 0.000 2.356 48 L HA 0.419 4.759 4.340 0.001 0.000 0.282 48 L C -1.754 174.716 176.870 -0.667 0.000 1.132 48 L CA 0.496 54.729 54.840 -1.011 0.000 0.923 48 L CB -0.793 40.580 42.059 -1.143 0.000 1.278 48 L HN 0.551 nan 8.230 nan 0.000 0.436 49 F N 3.832 123.616 119.950 -0.278 0.000 2.411 49 F HA 0.740 5.268 4.527 0.001 0.000 0.324 49 F C 0.468 176.180 175.800 -0.147 0.000 1.086 49 F CA -0.364 57.559 58.000 -0.127 0.000 1.028 49 F CB 1.535 40.521 39.000 -0.024 0.000 1.284 49 F HN 0.286 nan 8.300 nan 0.000 0.501 50 V N -0.883 119.122 119.914 0.152 0.000 3.147 50 V HA 0.748 4.869 4.120 0.001 0.000 0.306 50 V C -1.093 175.048 176.094 0.079 0.000 1.209 50 V CA -1.157 61.178 62.300 0.058 0.000 1.023 50 V CB 2.292 34.121 31.823 0.011 0.000 1.059 50 V HN 0.802 nan 8.190 nan 0.000 0.435 51 R N 1.746 122.275 120.500 0.049 0.000 2.651 51 R HA 0.721 5.062 4.340 0.001 0.000 0.278 51 R C -1.497 174.825 176.300 0.036 0.000 1.010 51 R CA -0.643 55.484 56.100 0.045 0.000 0.896 51 R CB 2.537 32.857 30.300 0.032 0.000 1.211 51 R HN 1.032 nan 8.270 nan 0.000 0.456 52 Q N 1.994 121.816 119.800 0.038 0.000 2.418 52 Q HA 0.377 4.718 4.340 0.001 0.000 0.282 52 Q C -1.175 174.846 176.000 0.035 0.000 1.044 52 Q CA -1.153 54.671 55.803 0.034 0.000 0.813 52 Q CB 1.906 30.666 28.738 0.037 0.000 1.428 52 Q HN 0.335 nan 8.270 nan 0.000 0.402 53 M N 2.159 121.778 119.600 0.030 0.000 2.239 53 M HA 0.218 4.699 4.480 0.001 0.000 0.348 53 M C -1.013 175.309 176.300 0.037 0.000 1.239 53 M CA 0.321 55.639 55.300 0.030 0.000 1.114 53 M CB 0.179 32.794 32.600 0.025 0.000 1.641 53 M HN 0.571 nan 8.290 nan 0.000 0.453 54 R N 7.296 127.819 120.500 0.039 0.000 2.352 54 R HA 0.334 4.674 4.340 0.001 0.000 0.304 54 R C -2.054 174.271 176.300 0.043 0.000 1.104 54 R CA -1.774 54.355 56.100 0.047 0.000 0.991 54 R CB 0.483 30.817 30.300 0.056 0.000 1.140 54 R HN 0.511 nan 8.270 nan 0.000 0.540 55 P HA -0.155 nan 4.420 nan 0.000 0.219 55 P C 0.985 178.308 177.300 0.038 0.000 1.146 55 P CA 0.985 64.106 63.100 0.035 0.000 0.808 55 P CB 0.392 32.112 31.700 0.034 0.000 0.779 56 A N 0.249 123.099 122.820 0.050 0.000 2.015 56 A HA -0.074 4.247 4.320 0.001 0.000 0.219 56 A C 2.091 179.703 177.584 0.047 0.000 1.163 56 A CA 2.069 54.138 52.037 0.054 0.000 0.646 56 A CB -1.138 17.907 19.000 0.076 0.000 0.806 56 A HN 0.253 nan 8.150 nan 0.000 0.448 57 V N -5.281 114.661 119.914 0.046 0.000 3.477 57 V HA 0.568 4.689 4.120 0.001 0.000 0.297 57 V C 1.314 177.425 176.094 0.030 0.000 1.433 57 V CA 0.665 62.989 62.300 0.041 0.000 1.052 57 V CB -0.607 31.246 31.823 0.050 0.000 0.895 57 V HN 1.375 nan 8.190 nan 0.000 0.438 58 G N 1.416 110.233 108.800 0.027 0.000 2.196 58 G HA2 -0.240 3.721 3.960 0.001 0.000 0.268 58 G HA3 -0.240 3.721 3.960 0.001 0.000 0.268 58 G C -0.154 174.756 174.900 0.017 0.000 0.975 58 G CA 1.229 46.340 45.100 0.019 0.000 0.648 58 G HN 1.397 nan 8.290 nan 0.000 0.538 59 L N -4.455 116.781 121.223 0.021 0.000 2.389 59 L HA 1.022 5.362 4.340 0.001 0.000 0.249 59 L C -0.088 176.796 176.870 0.023 0.000 1.083 59 L CA -1.164 53.686 54.840 0.016 0.000 0.876 59 L CB 1.181 43.246 42.059 0.009 0.000 1.489 59 L HN 0.973 nan 8.230 nan 0.000 0.412 60 A N 0.952 123.782 122.820 0.016 0.000 2.508 60 A HA 0.793 5.113 4.320 0.001 0.000 0.336 60 A C -2.468 175.127 177.584 0.019 0.000 1.360 60 A CA -1.308 50.742 52.037 0.022 0.000 0.841 60 A CB -0.669 18.341 19.000 0.017 0.000 1.136 60 A HN 0.617 nan 8.150 nan 0.000 0.489 61 P HA 0.190 nan 4.420 nan 0.000 0.272 61 P C -0.388 176.944 177.300 0.054 0.000 1.240 61 P CA -0.396 62.729 63.100 0.042 0.000 0.791 61 P CB 0.856 32.605 31.700 0.082 0.000 0.978 62 L N 1.450 122.703 121.223 0.051 0.000 2.319 62 L HA 0.226 4.566 4.340 0.001 0.000 0.280 62 L C 0.495 177.514 176.870 0.247 0.000 1.099 62 L CA 0.661 55.548 54.840 0.078 0.000 0.828 62 L CB -0.484 41.529 42.059 -0.077 0.000 1.150 62 L HN 0.410 nan 8.230 nan 0.000 0.442 63 E N 4.497 124.849 120.200 0.253 0.000 2.446 63 E HA 0.621 4.972 4.350 0.001 0.000 0.267 63 E C -1.177 175.588 176.600 0.276 0.000 0.955 63 E CA -0.938 55.612 56.400 0.251 0.000 0.842 63 E CB 2.215 32.008 29.700 0.155 0.000 1.504 63 E HN 0.574 nan 8.360 nan 0.000 0.438 64 I N -2.817 117.843 120.570 0.150 0.000 2.892 64 I HA 0.550 4.721 4.170 0.001 0.000 0.306 64 I C -2.725 173.400 176.117 0.013 0.000 1.078 64 I CA -3.050 58.269 61.300 0.033 0.000 1.032 64 I CB 1.766 39.747 38.000 -0.032 0.000 1.229 64 I HN 0.121 nan 8.210 nan 0.000 0.435 65 P HA 0.108 nan 4.420 nan 0.000 0.259 65 P C -0.753 176.550 177.300 0.006 0.000 1.163 65 P CA 0.619 63.702 63.100 -0.029 0.000 0.760 65 P CB 0.312 31.971 31.700 -0.067 0.000 0.762 66 A N 2.814 125.647 122.820 0.021 0.000 2.599 66 A HA 0.911 5.231 4.320 0.001 0.000 0.290 66 A C -0.490 177.115 177.584 0.036 0.000 1.101 66 A CA -0.025 52.036 52.037 0.040 0.000 0.674 66 A CB 1.705 20.747 19.000 0.069 0.000 1.277 66 A HN 0.655 nan 8.150 nan 0.000 0.419 67 G N -1.086 107.740 108.800 0.043 0.000 2.349 67 G HA2 0.584 4.545 3.960 0.001 0.000 0.294 67 G HA3 0.584 4.545 3.960 0.001 0.000 0.294 67 G C -2.154 172.778 174.900 0.054 0.000 1.380 67 G CA -0.726 44.401 45.100 0.044 0.000 0.811 67 G HN 0.867 nan 8.290 nan 0.000 0.519 68 L N 0.671 121.928 121.223 0.058 0.000 2.350 68 L HA 0.502 4.843 4.340 0.001 0.000 0.275 68 L C 0.796 177.679 176.870 0.020 0.000 1.099 68 L CA -0.506 54.373 54.840 0.065 0.000 0.808 68 L CB 1.218 43.317 42.059 0.066 0.000 1.149 68 L HN 0.411 nan 8.230 nan 0.000 0.442 69 I N 3.840 124.417 120.570 0.013 0.000 2.517 69 I HA 0.063 4.234 4.170 0.001 0.000 0.285 69 I C 0.638 176.740 176.117 -0.024 0.000 1.106 69 I CA -0.390 60.894 61.300 -0.026 0.000 1.402 69 I CB 0.210 38.180 38.000 -0.049 0.000 1.399 69 I HN 0.513 nan 8.210 nan 0.000 0.535 70 E N 8.437 128.616 120.200 -0.034 0.000 2.371 70 E HA 0.265 4.615 4.350 0.001 0.000 0.257 70 E C -2.129 174.449 176.600 -0.036 0.000 1.134 70 E CA -1.743 54.638 56.400 -0.031 0.000 0.919 70 E CB 0.027 29.707 29.700 -0.033 0.000 1.025 70 E HN 0.333 nan 8.360 nan 0.000 0.438 71 P HA -0.016 nan 4.420 nan 0.000 0.266 71 P C 0.644 177.922 177.300 -0.037 0.000 1.195 71 P CA 0.593 63.673 63.100 -0.033 0.000 0.768 71 P CB 0.382 32.064 31.700 -0.030 0.000 0.838 72 G N 1.044 109.821 108.800 -0.038 0.000 2.189 72 G HA2 -0.275 3.686 3.960 0.001 0.000 0.267 72 G HA3 -0.275 3.686 3.960 0.001 0.000 0.267 72 G C 0.070 174.941 174.900 -0.049 0.000 0.975 72 G CA 0.489 45.565 45.100 -0.040 0.000 0.644 72 G HN 0.744 nan 8.290 nan 0.000 0.537 73 E N 0.827 120.993 120.200 -0.057 0.000 2.195 73 E HA 0.508 4.858 4.350 0.001 0.000 0.271 73 E C -0.361 176.184 176.600 -0.091 0.000 0.923 73 E CA -0.547 55.809 56.400 -0.072 0.000 0.790 73 E CB 1.018 30.675 29.700 -0.070 0.000 1.155 73 E HN 0.292 nan 8.360 nan 0.000 0.402 74 D N 2.951 123.286 120.400 -0.108 0.000 2.385 74 D HA 0.285 4.926 4.640 0.001 0.000 0.254 74 D C -2.029 174.165 176.300 -0.176 0.000 1.053 74 D CA -2.052 51.866 54.000 -0.137 0.000 0.992 74 D CB 0.852 41.581 40.800 -0.118 0.000 1.145 74 D HN 0.116 nan 8.370 nan 0.000 0.523 75 P HA -0.219 nan 4.420 nan 0.000 0.216 75 P C 1.612 178.714 177.300 -0.330 0.000 1.167 75 P CA 1.022 63.995 63.100 -0.211 0.000 0.914 75 P CB 0.024 31.607 31.700 -0.195 0.000 0.793 76 L N 0.084 121.130 121.223 -0.296 0.000 1.989 76 L HA -0.218 4.122 4.340 0.001 0.000 0.211 76 L C 2.125 178.748 176.870 -0.412 0.000 1.071 76 L CA 1.974 56.497 54.840 -0.528 0.000 0.749 76 L CB -1.533 40.427 42.059 -0.164 0.000 0.890 76 L HN -0.026 nan 8.230 nan 0.000 0.431 77 E N -0.502 119.554 120.200 -0.239 0.000 2.070 77 E HA -0.265 4.085 4.350 0.001 0.000 0.197 77 E C 2.171 178.658 176.600 -0.188 0.000 1.004 77 E CA 1.372 57.665 56.400 -0.178 0.000 0.805 77 E CB -0.432 29.193 29.700 -0.124 0.000 0.744 77 E HN 0.665 nan 8.360 nan 0.000 0.451 78 A N 1.487 124.190 122.820 -0.195 0.000 1.883 78 A HA -0.191 4.130 4.320 0.001 0.000 0.217 78 A C 2.424 179.891 177.584 -0.194 0.000 1.186 78 A CA 1.909 53.851 52.037 -0.159 0.000 0.624 78 A CB -0.855 18.065 19.000 -0.134 0.000 0.822 78 A HN 0.313 nan 8.150 nan 0.000 0.444 79 A N -0.232 122.386 122.820 -0.336 0.000 1.883 79 A HA -0.228 4.093 4.320 0.001 0.000 0.217 79 A C 2.295 179.728 177.584 -0.252 0.000 1.186 79 A CA 1.958 53.769 52.037 -0.378 0.000 0.624 79 A CB -0.594 17.878 19.000 -0.879 0.000 0.822 79 A HN 0.586 nan 8.150 nan 0.000 0.444 80 R N -0.398 119.952 120.500 -0.249 0.000 2.083 80 R HA -0.182 4.158 4.340 0.001 0.000 0.237 80 R C 2.446 178.683 176.300 -0.106 0.000 1.137 80 R CA 1.853 57.860 56.100 -0.156 0.000 0.951 80 R CB -0.381 29.836 30.300 -0.138 0.000 0.851 80 R HN 0.567 nan 8.270 nan 0.000 0.434 81 R N 0.227 120.665 120.500 -0.104 0.000 2.073 81 R HA -0.130 4.210 4.340 0.001 0.000 0.234 81 R C 2.028 178.293 176.300 -0.059 0.000 1.134 81 R CA 1.766 57.823 56.100 -0.071 0.000 0.952 81 R CB -0.080 30.179 30.300 -0.067 0.000 0.850 81 R HN 0.248 nan 8.270 nan 0.000 0.433 82 E N 0.769 120.929 120.200 -0.067 0.000 2.077 82 E HA -0.213 4.138 4.350 0.001 0.000 0.193 82 E C 1.986 178.558 176.600 -0.046 0.000 0.989 82 E CA 0.952 57.324 56.400 -0.048 0.000 0.800 82 E CB -0.374 29.300 29.700 -0.043 0.000 0.746 82 E HN 0.270 nan 8.360 nan 0.000 0.452 83 L N 0.861 122.048 121.223 -0.059 0.000 2.012 83 L HA -0.134 4.207 4.340 0.001 0.000 0.210 83 L C 2.200 179.048 176.870 -0.037 0.000 1.073 83 L CA 2.185 56.993 54.840 -0.053 0.000 0.748 83 L CB -0.661 41.364 42.059 -0.056 0.000 0.891 83 L HN 0.057 nan 8.230 nan 0.000 0.431 84 A N -0.859 121.940 122.820 -0.035 0.000 1.873 84 A HA -0.184 4.136 4.320 0.001 0.000 0.215 84 A C 2.143 179.717 177.584 -0.016 0.000 1.186 84 A CA 1.680 53.704 52.037 -0.021 0.000 0.616 84 A CB -0.611 18.375 19.000 -0.025 0.000 0.823 84 A HN 0.610 nan 8.150 nan 0.000 0.442 85 E N -0.280 119.908 120.200 -0.020 0.000 2.152 85 E HA -0.152 4.199 4.350 0.001 0.000 0.192 85 E C 1.750 178.344 176.600 -0.010 0.000 0.983 85 E CA 1.217 57.609 56.400 -0.013 0.000 0.818 85 E CB -0.115 29.577 29.700 -0.014 0.000 0.758 85 E HN 0.742 nan 8.360 nan 0.000 0.467 86 E N -0.262 119.928 120.200 -0.016 0.000 2.276 86 E HA -0.034 4.316 4.350 0.001 0.000 0.193 86 E C 1.629 178.216 176.600 -0.022 0.000 0.983 86 E CA 1.312 57.702 56.400 -0.016 0.000 0.861 86 E CB 0.485 30.173 29.700 -0.021 0.000 0.817 86 E HN 0.224 nan 8.360 nan 0.000 0.485 87 T N -4.130 110.410 114.554 -0.024 0.000 3.041 87 T HA 0.289 4.640 4.350 0.001 0.000 0.276 87 T C 1.408 176.118 174.700 0.015 0.000 0.948 87 T CA 0.327 62.416 62.100 -0.019 0.000 0.885 87 T CB 0.936 69.767 68.868 -0.062 0.000 1.175 87 T HN 0.175 nan 8.240 nan 0.000 0.529 88 G N 1.764 110.570 108.800 0.010 0.000 2.179 88 G HA2 -0.204 3.757 3.960 0.001 0.000 0.257 88 G HA3 -0.204 3.757 3.960 0.001 0.000 0.257 88 G C -0.138 174.780 174.900 0.030 0.000 1.010 88 G CA 0.678 45.790 45.100 0.020 0.000 0.736 88 G HN 0.706 nan 8.290 nan 0.000 0.513 89 L N 0.047 121.287 121.223 0.028 0.000 2.319 89 L HA 0.855 5.195 4.340 0.001 0.000 0.267 89 L C 0.529 177.409 176.870 0.018 0.000 1.011 89 L CA -0.477 54.387 54.840 0.041 0.000 0.818 89 L CB 2.253 44.358 42.059 0.077 0.000 1.316 89 L HN 0.392 nan 8.230 nan 0.000 0.432 90 S N -0.310 115.403 115.700 0.021 0.000 2.595 90 S HA 0.992 5.463 4.470 0.001 0.000 0.281 90 S C -0.566 174.043 174.600 0.016 0.000 1.117 90 S CA -0.213 57.990 58.200 0.005 0.000 0.873 90 S CB 2.502 65.701 63.200 -0.002 0.000 1.108 90 S HN 1.002 nan 8.310 nan 0.000 0.477 91 G N 0.271 109.075 108.800 0.007 0.000 2.561 91 G HA2 0.483 4.444 3.960 0.001 0.000 0.310 91 G HA3 0.483 4.444 3.960 0.001 0.000 0.310 91 G C -2.235 172.672 174.900 0.011 0.000 1.292 91 G CA -0.773 44.338 45.100 0.018 0.000 0.811 91 G HN 0.660 nan 8.290 nan 0.000 0.482 92 D N 1.255 121.668 120.400 0.021 0.000 2.313 92 D HA 0.394 5.034 4.640 0.001 0.000 0.239 92 D C -0.026 176.295 176.300 0.035 0.000 1.142 92 D CA 0.236 54.249 54.000 0.023 0.000 0.847 92 D CB 1.781 42.595 40.800 0.024 0.000 1.082 92 D HN 0.160 nan 8.370 nan 0.000 0.480 93 L N 1.839 123.088 121.223 0.042 0.000 2.309 93 L HA 0.420 4.761 4.340 0.001 0.000 0.282 93 L C 0.458 177.425 176.870 0.163 0.000 1.036 93 L CA -0.428 54.470 54.840 0.098 0.000 0.806 93 L CB 1.528 43.619 42.059 0.054 0.000 1.220 93 L HN 0.139 nan 8.230 nan 0.000 0.429 94 T N 0.623 115.282 114.554 0.176 0.000 2.848 94 T HA 0.250 4.601 4.350 0.001 0.000 0.285 94 T C -0.881 173.815 174.700 -0.007 0.000 0.995 94 T CA -0.470 61.688 62.100 0.097 0.000 0.970 94 T CB 1.176 70.036 68.868 -0.013 0.000 0.976 94 T HN 0.253 nan 8.240 nan 0.000 0.441 95 Y N 3.654 123.810 120.300 -0.240 0.000 2.496 95 Y HA 0.287 4.837 4.550 0.001 0.000 0.334 95 Y C 0.415 175.952 175.900 -0.606 0.000 1.080 95 Y CA -0.707 56.948 58.100 -0.742 0.000 1.355 95 Y CB 0.067 38.210 38.460 -0.528 0.000 1.193 95 Y HN 0.660 nan 8.280 nan 0.000 0.523 96 L N 6.143 126.493 121.223 -1.456 0.000 2.276 96 L HA 0.218 4.559 4.340 0.001 0.000 0.194 96 L C -0.313 175.673 176.870 -1.472 0.000 1.099 96 L CA 0.476 54.449 54.840 -1.447 0.000 0.800 96 L CB -0.040 40.882 42.059 -1.895 0.000 0.994 96 L HN 0.677 nan 8.230 nan 0.000 0.475 97 F N -3.257 116.026 119.950 -1.113 0.000 3.194 97 F HA 0.532 5.059 4.527 0.001 0.000 0.327 97 F C -0.842 174.704 175.800 -0.424 0.000 1.141 97 F CA -1.111 56.473 58.000 -0.694 0.000 0.862 97 F CB 1.036 39.847 39.000 -0.316 0.000 1.447 97 F HN -0.167 nan 8.300 nan 0.000 0.479 98 S N -0.317 115.471 115.700 0.146 0.000 2.638 98 S HA 0.893 5.363 4.470 0.001 0.000 0.274 98 S C -1.735 172.815 174.600 -0.084 0.000 1.157 98 S CA -0.688 57.464 58.200 -0.081 0.000 0.826 98 S CB 2.507 65.478 63.200 -0.382 0.000 1.139 98 S HN 1.713 nan 8.310 nan 0.000 0.474 99 Y N -2.010 118.120 120.300 -0.282 0.000 2.624 99 Y HA 0.766 5.317 4.550 0.001 0.000 0.334 99 Y C -2.010 173.686 175.900 -0.339 0.000 1.155 99 Y CA -1.900 56.042 58.100 -0.262 0.000 1.046 99 Y CB 0.481 38.863 38.460 -0.129 0.000 1.316 99 Y HN 0.583 nan 8.280 nan 0.000 0.457 100 F N 2.722 122.715 119.950 0.072 0.000 2.404 100 F HA 0.355 4.883 4.527 0.001 0.000 0.358 100 F C 1.592 177.484 175.800 0.154 0.000 1.120 100 F CA -0.364 57.636 58.000 0.001 0.000 1.144 100 F CB 1.694 40.684 39.000 -0.016 0.000 1.133 100 F HN 0.666 nan 8.300 nan 0.000 0.495 101 V N 0.445 120.507 119.914 0.246 0.000 2.278 101 V HA -0.221 3.899 4.120 0.001 0.000 0.251 101 V C 0.845 177.041 176.094 0.171 0.000 1.062 101 V CA 2.094 64.555 62.300 0.268 0.000 1.038 101 V CB -0.554 31.339 31.823 0.116 0.000 0.646 101 V HN 0.699 nan 8.190 nan 0.000 0.447 102 S N 0.852 116.595 115.700 0.071 0.000 2.592 102 S HA 0.414 4.885 4.470 0.001 0.000 0.151 102 S C -1.670 172.894 174.600 -0.060 0.000 1.280 102 S CA -0.250 57.981 58.200 0.051 0.000 1.187 102 S CB 1.149 64.429 63.200 0.133 0.000 1.471 102 S HN 0.518 nan 8.310 nan 0.000 0.409 103 P HA -0.005 nan 4.420 nan 0.000 0.231 103 P C 1.371 178.630 177.300 -0.067 0.000 1.154 103 P CA 0.802 63.828 63.100 -0.123 0.000 0.762 103 P CB -0.340 31.266 31.700 -0.157 0.000 0.790 104 G N -0.547 108.285 108.800 0.053 0.000 2.511 104 G HA2 -0.094 3.866 3.960 0.001 0.000 0.217 104 G HA3 -0.094 3.866 3.960 0.001 0.000 0.217 104 G C 0.978 176.038 174.900 0.268 0.000 1.133 104 G CA 0.478 45.674 45.100 0.160 0.000 0.792 104 G HN 0.464 nan 8.290 nan 0.000 0.539 105 F N -2.081 117.899 119.950 0.050 0.000 2.897 105 F HA 0.437 4.965 4.527 0.001 0.000 0.377 105 F C 0.026 175.861 175.800 0.057 0.000 0.917 105 F CA 0.096 58.134 58.000 0.064 0.000 1.079 105 F CB 0.656 39.696 39.000 0.067 0.000 1.068 105 F HN -0.047 nan 8.300 nan 0.000 0.581 106 T N 1.117 115.188 114.554 -0.804 0.000 2.924 106 T HA 0.357 4.708 4.350 0.001 0.000 0.291 106 T C -0.345 174.196 174.700 -0.265 0.000 1.045 106 T CA -0.020 61.743 62.100 -0.563 0.000 1.015 106 T CB 1.534 69.906 68.868 -0.826 0.000 1.103 106 T HN 0.334 nan 8.240 nan 0.000 0.496 107 D N 1.458 121.799 120.400 -0.099 0.000 2.388 107 D HA 0.088 4.728 4.640 0.001 0.000 0.221 107 D C 0.439 176.837 176.300 0.164 0.000 1.133 107 D CA -0.314 53.695 54.000 0.014 0.000 0.831 107 D CB -0.176 40.643 40.800 0.030 0.000 0.962 107 D HN 0.700 nan 8.370 nan 0.000 0.502 108 E N 1.390 121.616 120.200 0.044 0.000 2.417 108 E HA -0.016 4.334 4.350 0.001 0.000 0.261 108 E C -0.450 176.162 176.600 0.020 0.000 1.000 108 E CA -0.061 56.328 56.400 -0.019 0.000 0.919 108 E CB 0.529 30.035 29.700 -0.323 0.000 0.955 108 E HN 0.060 nan 8.360 nan 0.000 0.455 109 K N 3.301 123.663 120.400 -0.063 0.000 2.345 109 K HA 0.301 4.622 4.320 0.001 0.000 0.255 109 K C -1.441 174.950 176.600 -0.350 0.000 0.934 109 K CA -0.619 55.452 56.287 -0.360 0.000 0.801 109 K CB 1.706 33.921 32.500 -0.476 0.000 1.137 109 K HN 0.460 nan 8.250 nan 0.000 0.424 110 T N 3.106 117.266 114.554 -0.658 0.000 2.794 110 T HA 0.298 4.649 4.350 0.001 0.000 0.280 110 T C -1.100 173.307 174.700 -0.489 0.000 0.987 110 T CA -0.626 61.162 62.100 -0.519 0.000 0.993 110 T CB 0.624 69.014 68.868 -0.796 0.000 0.939 110 T HN 0.496 nan 8.240 nan 0.000 0.449 111 H N 0.838 119.865 119.070 -0.072 0.000 2.541 111 H HA 0.513 5.069 4.556 0.001 0.000 0.316 111 H C -0.308 175.129 175.328 0.182 0.000 1.043 111 H CA -0.521 55.601 56.048 0.124 0.000 1.232 111 H CB 0.616 30.539 29.762 0.267 0.000 1.406 111 H HN 0.306 nan 8.280 nan 0.000 0.469 112 V N 4.802 124.753 119.914 0.062 0.000 2.465 112 V HA 0.295 4.415 4.120 0.001 0.000 0.279 112 V C -0.264 175.572 176.094 -0.429 0.000 1.045 112 V CA -0.424 61.843 62.300 -0.055 0.000 0.938 112 V CB 0.156 31.957 31.823 -0.038 0.000 0.986 112 V HN 0.502 nan 8.190 nan 0.000 0.467 113 F N 3.662 123.499 119.950 -0.188 0.000 2.579 113 F HA 0.725 5.253 4.527 0.002 0.000 0.324 113 F C -0.269 175.381 175.800 -0.251 0.000 1.058 113 F CA -0.944 56.934 58.000 -0.202 0.000 0.944 113 F CB 1.924 40.885 39.000 -0.064 0.000 1.245 113 F HN 0.325 nan 8.300 nan 0.000 0.477 114 L N 1.934 123.124 121.223 -0.056 0.000 2.329 114 L HA 0.889 5.229 4.340 0.001 0.000 0.279 114 L C -0.860 176.025 176.870 0.025 0.000 1.014 114 L CA -0.352 54.442 54.840 -0.077 0.000 0.814 114 L CB 1.357 43.338 42.059 -0.130 0.000 1.257 114 L HN 0.675 nan 8.230 nan 0.000 0.424 115 A N 4.363 127.199 122.820 0.027 0.000 2.342 115 A HA 0.821 5.142 4.320 0.001 0.000 0.323 115 A C -0.843 176.774 177.584 0.055 0.000 1.125 115 A CA -0.485 51.576 52.037 0.039 0.000 0.785 115 A CB 0.800 19.816 19.000 0.026 0.000 1.221 115 A HN 0.792 nan 8.150 nan 0.000 0.463 116 E N 1.236 121.467 120.200 0.052 0.000 2.369 116 E HA 0.412 4.763 4.350 0.001 0.000 0.270 116 E C -0.934 175.696 176.600 0.049 0.000 0.909 116 E CA -1.227 55.207 56.400 0.057 0.000 0.775 116 E CB 1.306 31.035 29.700 0.049 0.000 1.270 116 E HN 0.655 nan 8.360 nan 0.000 0.445 117 N N 1.123 119.852 118.700 0.048 0.000 2.727 117 N HA -0.191 4.550 4.740 0.001 0.000 0.251 117 N C -0.754 174.781 175.510 0.043 0.000 1.040 117 N CA 0.590 53.662 53.050 0.037 0.000 0.712 117 N CB -1.479 37.025 38.487 0.027 0.000 0.912 117 N HN 0.474 nan 8.380 nan 0.000 0.545 118 L N 0.236 121.498 121.223 0.064 0.000 2.453 118 L HA 0.082 4.423 4.340 0.001 0.000 0.272 118 L C 1.129 178.036 176.870 0.061 0.000 1.182 118 L CA 0.416 55.303 54.840 0.078 0.000 0.858 118 L CB 0.301 42.446 42.059 0.144 0.000 1.120 118 L HN 0.240 nan 8.230 nan 0.000 0.474 119 K N 1.497 121.928 120.400 0.051 0.000 2.427 119 K HA 0.434 4.755 4.320 0.001 0.000 0.252 119 K C -0.925 175.701 176.600 0.044 0.000 0.931 119 K CA -0.975 55.336 56.287 0.039 0.000 0.793 119 K CB 2.081 34.596 32.500 0.024 0.000 1.211 119 K HN 0.310 nan 8.250 nan 0.000 0.426 120 E N 2.234 122.461 120.200 0.044 0.000 2.292 120 E HA 0.027 4.378 4.350 0.001 0.000 0.265 120 E C -0.330 176.287 176.600 0.030 0.000 1.093 120 E CA -0.136 56.291 56.400 0.045 0.000 0.922 120 E CB 0.697 30.423 29.700 0.043 0.000 1.001 120 E HN 0.543 nan 8.360 nan 0.000 0.444 121 V N 4.203 124.133 119.914 0.027 0.000 3.643 121 V HA 0.213 4.334 4.120 0.001 0.000 0.280 121 V C 0.098 176.201 176.094 0.015 0.000 1.351 121 V CA 0.288 62.597 62.300 0.016 0.000 1.073 121 V CB -0.018 31.811 31.823 0.010 0.000 0.863 121 V HN 0.671 nan 8.190 nan 0.000 0.436 122 E N -0.854 119.359 120.200 0.021 0.000 2.352 122 E HA 0.699 5.049 4.350 0.001 0.000 0.280 122 E C -0.901 175.714 176.600 0.026 0.000 0.930 122 E CA -0.110 56.301 56.400 0.019 0.000 0.765 122 E CB 2.617 32.325 29.700 0.014 0.000 1.219 122 E HN 0.231 nan 8.360 nan 0.000 0.434 131 I N 1.395 121.975 120.570 0.018 0.000 2.502 131 I HA 0.312 4.483 4.170 0.001 0.000 0.276 131 I C 0.126 176.252 176.117 0.016 0.000 1.057 131 I CA -0.002 61.309 61.300 0.018 0.000 1.163 131 I CB 0.833 38.841 38.000 0.014 0.000 1.288 131 I HN 0.682 nan 8.210 nan 0.000 0.479 132 E N 6.325 126.537 120.200 0.020 0.000 2.415 132 E HA 0.125 4.476 4.350 0.001 0.000 0.260 132 E C -1.088 175.519 176.600 0.013 0.000 1.016 132 E CA -0.221 56.192 56.400 0.022 0.000 0.924 132 E CB 0.928 30.644 29.700 0.026 0.000 0.961 132 E HN 0.459 nan 8.360 nan 0.000 0.459 133 V N 5.681 125.598 119.914 0.006 0.000 2.455 133 V HA 0.098 4.218 4.120 0.001 0.000 0.273 133 V C -0.053 176.036 176.094 -0.009 0.000 1.045 133 V CA -0.388 61.887 62.300 -0.041 0.000 0.976 133 V CB 1.260 33.058 31.823 -0.042 0.000 0.993 133 V HN 0.490 nan 8.190 nan 0.000 0.475 134 V N 5.158 125.055 119.914 -0.028 0.000 2.289 134 V HA 0.304 4.425 4.120 0.001 0.000 0.272 134 V C -0.555 175.619 176.094 0.134 0.000 1.026 134 V CA -0.844 61.505 62.300 0.081 0.000 0.807 134 V CB 0.723 32.612 31.823 0.109 0.000 1.044 134 V HN 0.883 nan 8.190 nan 0.000 0.443 135 W N 5.320 126.704 121.300 0.140 0.000 2.304 135 W HA 0.648 5.308 4.660 0.001 0.000 0.313 135 W C 0.172 176.795 176.519 0.174 0.000 1.323 135 W CA -0.009 57.414 57.345 0.130 0.000 1.223 135 W CB 0.894 30.394 29.460 0.066 0.000 1.237 135 W HN 0.415 nan 8.180 nan 0.000 0.535 136 M N 3.322 123.229 119.600 0.511 0.000 2.414 136 M HA 0.344 4.825 4.480 0.001 0.000 0.287 136 M C -0.797 175.724 176.300 0.368 0.000 1.181 136 M CA -0.767 54.766 55.300 0.389 0.000 0.933 136 M CB 1.555 34.344 32.600 0.316 0.000 1.732 136 M HN 0.385 nan 8.290 nan 0.000 0.486 137 R N 4.060 124.680 120.500 0.201 0.000 2.449 137 R HA 0.166 4.506 4.340 0.001 0.000 0.296 137 R C -1.987 174.369 176.300 0.094 0.000 1.047 137 R CA -1.275 54.874 56.100 0.081 0.000 1.018 137 R CB 0.174 30.507 30.300 0.055 0.000 0.962 137 R HN 0.390 nan 8.270 nan 0.000 0.428 138 P HA -0.231 nan 4.420 nan 0.000 0.218 138 P C 0.342 177.774 177.300 0.220 0.000 1.150 138 P CA 1.377 64.499 63.100 0.037 0.000 0.841 138 P CB 0.313 31.675 31.700 -0.564 0.000 0.784 139 E N -0.829 119.467 120.200 0.161 0.000 2.110 139 E HA -0.173 4.178 4.350 0.001 0.000 0.193 139 E C 1.982 178.696 176.600 0.191 0.000 0.988 139 E CA 0.966 57.532 56.400 0.277 0.000 0.804 139 E CB -0.558 29.273 29.700 0.219 0.000 0.745 139 E HN 0.289 nan 8.360 nan 0.000 0.458 140 E N 0.057 120.337 120.200 0.133 0.000 2.112 140 E HA -0.001 4.350 4.350 0.001 0.000 0.190 140 E C 2.028 178.666 176.600 0.063 0.000 0.979 140 E CA 0.893 57.346 56.400 0.088 0.000 0.814 140 E CB -0.204 29.536 29.700 0.067 0.000 0.762 140 E HN 0.251 nan 8.360 nan 0.000 0.460 141 A N 1.421 124.285 122.820 0.073 0.000 1.877 141 A HA -0.170 4.151 4.320 0.001 0.000 0.216 141 A C 2.241 179.902 177.584 0.128 0.000 1.186 141 A CA 1.313 53.345 52.037 -0.009 0.000 0.620 141 A CB -0.637 18.312 19.000 -0.085 0.000 0.822 141 A HN 0.253 nan 8.150 nan 0.000 0.443 142 L N 0.050 121.433 121.223 0.266 0.000 2.046 142 L HA -0.154 4.186 4.340 0.001 0.000 0.208 142 L C 2.235 179.206 176.870 0.169 0.000 1.077 142 L CA 2.656 57.667 54.840 0.285 0.000 0.747 142 L CB -0.626 41.576 42.059 0.238 0.000 0.896 142 L HN 0.604 nan 8.230 nan 0.000 0.432 143 E N -0.758 119.509 120.200 0.112 0.000 2.047 143 E HA -0.216 4.134 4.350 0.001 0.000 0.191 143 E C 2.311 178.922 176.600 0.017 0.000 0.987 143 E CA 0.843 57.280 56.400 0.061 0.000 0.799 143 E CB -0.022 29.710 29.700 0.053 0.000 0.752 143 E HN 0.483 nan 8.360 nan 0.000 0.449 144 R N -0.251 120.243 120.500 -0.009 0.000 2.091 144 R HA -0.171 4.169 4.340 0.001 0.000 0.238 144 R C 2.647 178.886 176.300 -0.101 0.000 1.136 144 R CA 1.546 57.608 56.100 -0.063 0.000 0.959 144 R CB -0.606 29.637 30.300 -0.096 0.000 0.856 144 R HN 0.399 nan 8.270 nan 0.000 0.437 145 H N 1.309 120.248 119.070 -0.218 0.000 2.326 145 H HA -0.086 4.471 4.556 0.001 0.000 0.301 145 H C 1.728 176.983 175.328 -0.122 0.000 1.081 145 H CA 1.651 57.534 56.048 -0.276 0.000 1.334 145 H CB 0.226 29.707 29.762 -0.469 0.000 1.385 145 H HN 0.274 nan 8.280 nan 0.000 0.504 146 Q N 0.227 120.009 119.800 -0.030 0.000 2.234 146 Q HA -0.117 4.223 4.340 0.001 0.000 0.206 146 Q C 2.176 178.112 176.000 -0.107 0.000 0.980 146 Q CA 1.065 56.838 55.803 -0.050 0.000 0.869 146 Q CB 0.023 28.782 28.738 0.035 0.000 0.912 146 Q HN 0.386 nan 8.270 nan 0.000 0.436 147 R N -0.792 119.647 120.500 -0.102 0.000 2.310 147 R HA 0.053 4.394 4.340 0.001 0.000 0.202 147 R C 0.963 177.186 176.300 -0.129 0.000 0.933 147 R CA 0.504 56.549 56.100 -0.091 0.000 1.054 147 R CB 0.350 30.613 30.300 -0.062 0.000 0.985 147 R HN 0.374 nan 8.270 nan 0.000 0.489 148 G N 1.252 109.925 108.800 -0.210 0.000 2.148 148 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 148 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 148 G C 0.619 175.418 174.900 -0.169 0.000 0.981 148 G CA 0.637 45.601 45.100 -0.226 0.000 0.670 148 G HN 0.468 nan 8.290 nan 0.000 0.528 149 E N -1.134 118.977 120.200 -0.149 0.000 2.158 149 E HA 0.245 4.596 4.350 0.001 0.000 0.191 149 E C 1.059 177.584 176.600 -0.126 0.000 0.982 149 E CA 1.092 57.424 56.400 -0.114 0.000 0.823 149 E CB 0.549 30.194 29.700 -0.092 0.000 0.766 149 E HN 0.549 nan 8.360 nan 0.000 0.468 150 V N 1.133 120.944 119.914 -0.171 0.000 2.962 150 V HA 0.199 4.320 4.120 0.001 0.000 0.313 150 V C -1.247 174.738 176.094 -0.183 0.000 1.099 150 V CA -0.763 61.425 62.300 -0.186 0.000 0.971 150 V CB 2.406 34.081 31.823 -0.247 0.000 1.028 150 V HN -0.066 nan 8.190 nan 0.000 0.430 151 E N 2.912 123.032 120.200 -0.134 0.000 2.254 151 E HA 0.540 4.890 4.350 0.001 0.000 0.258 151 E C -1.436 175.083 176.600 -0.136 0.000 1.033 151 E CA -0.299 56.085 56.400 -0.027 0.000 0.893 151 E CB 1.944 31.660 29.700 0.028 0.000 1.204 151 E HN 0.585 nan 8.360 nan 0.000 0.425 152 F N 0.156 120.130 119.950 0.039 0.000 2.551 152 F HA 0.227 4.754 4.527 0.001 0.000 0.316 152 F C 0.721 176.521 175.800 -0.000 0.000 1.089 152 F CA -0.822 57.149 58.000 -0.048 0.000 0.915 152 F CB 1.937 40.816 39.000 -0.201 0.000 1.186 152 F HN 0.343 nan 8.300 nan 0.000 0.456 153 S N 1.521 117.381 115.700 0.266 0.000 2.730 153 S HA 0.621 5.092 4.470 0.001 0.000 0.284 153 S C 0.831 175.492 174.600 0.101 0.000 1.153 153 S CA -0.217 58.080 58.200 0.161 0.000 0.995 153 S CB 1.544 64.835 63.200 0.150 0.000 1.058 153 S HN 0.777 nan 8.310 nan 0.000 0.552 154 A N 1.087 123.950 122.820 0.073 0.000 1.902 154 A HA -0.040 4.280 4.320 0.001 0.000 0.217 154 A C 2.407 179.976 177.584 -0.025 0.000 1.181 154 A CA 2.254 54.279 52.037 -0.019 0.000 0.623 154 A CB -2.105 16.888 19.000 -0.013 0.000 0.818 154 A HN 1.144 nan 8.150 nan 0.000 0.443 155 T N -2.267 112.345 114.554 0.096 0.000 2.684 155 T HA -0.044 4.306 4.350 0.001 0.000 0.267 155 T C 1.956 176.697 174.700 0.067 0.000 1.036 155 T CA 1.800 63.972 62.100 0.121 0.000 1.148 155 T CB -1.205 67.755 68.868 0.155 0.000 0.863 155 T HN 0.458 nan 8.240 nan 0.000 0.436 156 G N 1.735 110.590 108.800 0.091 0.000 2.459 156 G HA2 -0.132 3.828 3.960 0.001 0.000 0.217 156 G HA3 -0.132 3.828 3.960 0.001 0.000 0.217 156 G C 1.490 176.246 174.900 -0.239 0.000 1.183 156 G CA 1.033 46.206 45.100 0.122 0.000 0.776 156 G HN 0.466 nan 8.290 nan 0.000 0.552 157 L N 0.741 121.644 121.223 -0.534 0.000 2.012 157 L HA -0.055 4.285 4.340 0.001 0.000 0.210 157 L C 2.988 179.679 176.870 -0.299 0.000 1.073 157 L CA 1.489 55.897 54.840 -0.721 0.000 0.748 157 L CB -0.657 41.093 42.059 -0.516 0.000 0.891 157 L HN 0.096 nan 8.230 nan 0.000 0.431 158 V N -0.042 119.775 119.914 -0.160 0.000 2.392 158 V HA -0.241 3.879 4.120 0.001 0.000 0.249 158 V C 2.565 178.727 176.094 0.114 0.000 1.059 158 V CA 1.767 64.047 62.300 -0.033 0.000 1.051 158 V CB -1.456 30.352 31.823 -0.025 0.000 0.658 158 V HN 0.662 nan 8.190 nan 0.000 0.455 159 G N -0.546 108.303 108.800 0.082 0.000 2.421 159 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 159 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 159 G C 1.691 176.715 174.900 0.207 0.000 1.171 159 G CA 1.180 46.357 45.100 0.129 0.000 0.775 159 G HN 0.366 nan 8.290 nan 0.000 0.543 160 V N 0.954 120.958 119.914 0.150 0.000 2.261 160 V HA -0.133 3.988 4.120 0.001 0.000 0.246 160 V C 2.957 179.263 176.094 0.353 0.000 1.047 160 V CA 1.623 64.075 62.300 0.253 0.000 1.015 160 V CB -0.480 31.420 31.823 0.129 0.000 0.642 160 V HN 0.344 nan 8.190 nan 0.000 0.446 161 L N -1.332 119.996 121.223 0.175 0.000 2.042 161 L HA -0.242 4.099 4.340 0.001 0.000 0.210 161 L C 2.498 179.474 176.870 0.176 0.000 1.076 161 L CA 2.193 57.114 54.840 0.135 0.000 0.749 161 L CB -0.774 41.292 42.059 0.011 0.000 0.893 161 L HN 0.427 nan 8.230 nan 0.000 0.432 162 Y N -0.089 120.315 120.300 0.175 0.000 2.128 162 Y HA -0.386 4.165 4.550 0.001 0.000 0.284 162 Y C 2.696 178.742 175.900 0.245 0.000 1.154 162 Y CA 1.886 60.157 58.100 0.286 0.000 1.149 162 Y CB -0.600 38.083 38.460 0.371 0.000 0.976 162 Y HN 0.186 nan 8.280 nan 0.000 0.505 163 Y N -0.011 120.384 120.300 0.159 0.000 2.070 163 Y HA -0.329 4.222 4.550 0.001 0.000 0.280 163 Y C 2.638 178.467 175.900 -0.118 0.000 1.148 163 Y CA 2.449 60.561 58.100 0.020 0.000 1.125 163 Y CB -1.059 37.419 38.460 0.031 0.000 0.975 163 Y HN 0.210 nan 8.280 nan 0.000 0.492 164 H N -0.345 118.691 119.070 -0.057 0.000 2.489 164 H HA -0.073 4.484 4.556 0.001 0.000 0.293 164 H C 2.080 177.186 175.328 -0.369 0.000 1.066 164 H CA 1.101 57.028 56.048 -0.202 0.000 1.305 164 H CB -0.110 29.660 29.762 0.013 0.000 1.386 164 H HN 0.581 nan 8.280 nan 0.000 0.551 165 A N -0.224 122.361 122.820 -0.391 0.000 1.924 165 A HA 0.074 4.394 4.320 0.001 0.000 0.211 165 A C 1.378 178.312 177.584 -1.083 0.000 1.198 165 A CA 0.498 52.044 52.037 -0.818 0.000 0.657 165 A CB -0.076 18.248 19.000 -1.127 0.000 0.852 165 A HN 0.239 nan 8.150 nan 0.000 0.454 166 F N -1.646 118.017 119.950 -0.478 0.000 2.798 166 F HA 0.370 4.897 4.527 0.001 0.000 0.328 166 F C 0.994 176.579 175.800 -0.358 0.000 1.098 166 F CA -0.044 57.694 58.000 -0.436 0.000 1.172 166 F CB 0.605 39.268 39.000 -0.562 0.000 1.072 166 F HN -0.026 nan 8.300 nan 0.000 0.555 167 L N -0.455 120.592 121.223 -0.294 0.000 2.766 167 L HA 0.322 4.663 4.340 0.001 0.000 0.242 167 L C 0.999 177.668 176.870 -0.335 0.000 1.136 167 L CA 0.049 54.759 54.840 -0.217 0.000 0.933 167 L CB 0.069 42.104 42.059 -0.040 0.000 1.241 167 L HN -0.044 nan 8.230 nan 0.000 0.522 168 R N 0.000 120.221 120.500 -0.466 0.000 2.786 168 R HA 0.000 4.341 4.340 0.001 0.000 0.208 168 R CA 0.000 55.888 56.100 -0.354 0.000 0.921 168 R CB 0.000 30.067 30.300 -0.388 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535