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 1uvq_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPEDFVFQFK GMcYFTNGTE RVRLVTRYIY NREEYARFDS DVGVYRAVTP DATA SEQUENCE QGRPDAEYWN SQKEVLEGTR AELDTVcRHN YEVAFRGILQ RRVEPTVTIS DATA SEQUENCE PSXXXXXXXX NLLVcSVTDF YPGQIKVRWF RNDQEETAGV VSTPLIRNGD DATA SEQUENCE WTFQILVMLE MTPQRGDVYT cHVEHPSLQS PITVEWRAQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.584 174.600 -0.027 0.000 1.055 3 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 3 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 4 P HA 0.222 nan 4.420 nan 0.000 0.267 4 P C -0.326 176.933 177.300 -0.068 0.000 1.200 4 P CA -0.306 62.776 63.100 -0.030 0.000 0.772 4 P CB 0.245 31.933 31.700 -0.020 0.000 0.855 5 E N 0.927 121.078 120.200 -0.082 0.000 2.319 5 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 5 E C -0.728 175.698 176.600 -0.290 0.000 1.050 5 E CA -0.769 55.509 56.400 -0.202 0.000 0.878 5 E CB 1.021 30.617 29.700 -0.173 0.000 1.066 5 E HN 0.282 nan 8.360 nan 0.000 0.406 6 D N 1.087 121.174 120.400 -0.522 0.000 2.661 6 D HA 0.432 5.072 4.640 -0.000 0.000 0.228 6 D C -1.891 173.941 176.300 -0.780 0.000 1.183 6 D CA -0.675 53.066 54.000 -0.432 0.000 0.844 6 D CB 1.290 41.970 40.800 -0.200 0.000 1.555 6 D HN 0.396 nan 8.370 nan 0.000 0.453 7 F N 0.893 120.842 119.950 -0.002 0.000 2.557 7 F HA 0.509 5.036 4.527 0.000 0.000 0.316 7 F C -0.329 175.451 175.800 -0.033 0.000 1.141 7 F CA -0.838 57.139 58.000 -0.039 0.000 0.922 7 F CB 2.041 41.091 39.000 0.082 0.000 1.194 7 F HN -0.044 nan 8.300 nan 0.000 0.443 8 V N 3.589 123.503 119.914 0.000 0.000 2.680 8 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 8 V C -1.154 175.029 176.094 0.148 0.000 1.052 8 V CA -0.996 61.339 62.300 0.059 0.000 0.908 8 V CB 2.231 34.043 31.823 -0.018 0.000 1.001 8 V HN 0.588 nan 8.190 nan 0.000 0.431 9 F N 3.490 123.517 119.950 0.129 0.000 2.520 9 F HA 0.689 5.216 4.527 0.000 0.000 0.322 9 F C -0.304 175.605 175.800 0.183 0.000 1.103 9 F CA -0.168 57.968 58.000 0.226 0.000 0.926 9 F CB 1.811 40.976 39.000 0.274 0.000 1.154 9 F HN 0.509 nan 8.300 nan 0.000 0.453 10 Q N 6.189 125.539 119.800 -0.749 0.000 2.347 10 Q HA 0.398 4.738 4.340 -0.000 0.000 0.271 10 Q C -1.964 173.542 176.000 -0.824 0.000 1.064 10 Q CA -0.891 54.577 55.803 -0.558 0.000 0.800 10 Q CB 3.292 31.878 28.738 -0.254 0.000 1.304 10 Q HN 0.704 nan 8.270 nan 0.000 0.438 11 F N 2.085 121.665 119.950 -0.617 0.000 2.507 11 F HA 0.493 5.020 4.527 0.000 0.000 0.328 11 F C -1.300 174.334 175.800 -0.277 0.000 1.136 11 F CA -0.525 57.174 58.000 -0.502 0.000 0.930 11 F CB 1.203 40.035 39.000 -0.279 0.000 1.166 11 F HN 0.264 nan 8.300 nan 0.000 0.436 12 K N 4.722 124.495 120.400 -1.046 0.000 2.450 12 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 12 K C -0.264 175.783 176.600 -0.922 0.000 0.953 12 K CA -0.876 54.972 56.287 -0.731 0.000 0.844 12 K CB 1.952 34.219 32.500 -0.388 0.000 1.103 12 K HN 0.838 nan 8.250 nan 0.000 0.429 13 G N 4.348 112.751 108.800 -0.662 0.000 2.696 13 G HA2 0.288 4.248 3.960 -0.000 0.000 0.329 13 G HA3 0.288 4.248 3.960 -0.000 0.000 0.329 13 G C -0.128 174.669 174.900 -0.173 0.000 0.973 13 G CA -0.511 44.378 45.100 -0.351 0.000 1.257 13 G HN 0.432 nan 8.290 nan 0.000 0.456 14 M N 1.434 120.930 119.600 -0.174 0.000 2.209 14 M HA 0.317 4.797 4.480 -0.000 0.000 0.355 14 M C -0.594 175.575 176.300 -0.218 0.000 1.171 14 M CA -0.416 54.754 55.300 -0.217 0.000 1.069 14 M CB 1.949 34.393 32.600 -0.260 0.000 1.622 14 M HN 0.223 nan 8.290 nan 0.000 0.459 15 c N 3.411 121.816 118.600 -0.327 0.000 2.319 15 c HA 0.595 5.165 4.570 -0.000 0.000 0.323 15 c C -0.861 172.821 174.090 -0.679 0.000 1.277 15 c CA -0.868 55.232 56.329 -0.382 0.000 1.517 15 c CB -0.106 42.294 42.510 -0.184 0.000 2.206 15 c HN 0.657 nan 8.230 nan 0.000 0.486 16 Y N 2.064 122.073 120.300 -0.485 0.000 2.335 16 Y HA 0.664 5.214 4.550 -0.000 0.000 0.338 16 Y C -0.111 175.489 175.900 -0.500 0.000 0.977 16 Y CA -0.576 57.325 58.100 -0.331 0.000 1.114 16 Y CB 0.760 39.121 38.460 -0.165 0.000 1.182 16 Y HN 0.549 nan 8.280 nan 0.000 0.463 17 F N 0.921 120.969 119.950 0.163 0.000 2.520 17 F HA 0.709 5.236 4.527 -0.000 0.000 0.322 17 F C -0.061 175.786 175.800 0.079 0.000 1.103 17 F CA -0.782 57.278 58.000 0.099 0.000 0.926 17 F CB 2.334 41.415 39.000 0.135 0.000 1.154 17 F HN 0.244 nan 8.300 nan 0.000 0.453 18 T N 1.874 116.551 114.554 0.205 0.000 2.952 18 T HA 0.295 4.645 4.350 -0.000 0.000 0.305 18 T C -0.780 173.968 174.700 0.080 0.000 1.064 18 T CA -0.993 61.182 62.100 0.124 0.000 1.008 18 T CB 1.332 70.245 68.868 0.075 0.000 1.078 18 T HN 0.649 nan 8.240 nan 0.000 0.459 19 N N 2.030 120.770 118.700 0.067 0.000 2.681 19 N HA -0.170 4.570 4.740 -0.000 0.000 0.259 19 N C 0.812 176.334 175.510 0.019 0.000 1.066 19 N CA 2.252 55.326 53.050 0.040 0.000 0.717 19 N CB -1.227 37.275 38.487 0.024 0.000 0.885 19 N HN 1.458 nan 8.380 nan 0.000 0.547 20 G N 0.491 109.308 108.800 0.029 0.000 2.565 20 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.295 20 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.295 20 G C 0.632 175.373 174.900 -0.265 0.000 1.165 20 G CA 1.449 46.514 45.100 -0.057 0.000 0.977 20 G HN 1.665 nan 8.290 nan 0.000 0.546 21 T N -1.960 112.426 114.554 -0.279 0.000 3.228 21 T HA 0.531 4.881 4.350 -0.000 0.000 0.278 21 T C 1.262 175.921 174.700 -0.069 0.000 1.014 21 T CA 1.046 63.011 62.100 -0.224 0.000 0.904 21 T CB 1.168 69.852 68.868 -0.308 0.000 1.110 21 T HN 0.572 nan 8.240 nan 0.000 0.541 22 E N 2.170 122.345 120.200 -0.043 0.000 2.072 22 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 22 E C 0.341 176.938 176.600 -0.005 0.000 0.985 22 E CA 0.730 57.119 56.400 -0.017 0.000 0.801 22 E CB 0.265 29.960 29.700 -0.009 0.000 0.750 22 E HN 0.522 nan 8.360 nan 0.000 0.452 23 R N 0.135 120.640 120.500 0.007 0.000 2.388 23 R HA 0.425 4.765 4.340 -0.000 0.000 0.314 23 R C -1.226 175.080 176.300 0.010 0.000 0.959 23 R CA -0.425 55.679 56.100 0.006 0.000 0.851 23 R CB 2.168 32.472 30.300 0.006 0.000 1.168 23 R HN -0.138 nan 8.270 nan 0.000 0.472 24 V N 3.018 122.921 119.914 -0.018 0.000 2.789 24 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 24 V C -0.489 175.558 176.094 -0.079 0.000 1.073 24 V CA -0.937 61.312 62.300 -0.084 0.000 0.921 24 V CB 2.346 34.131 31.823 -0.064 0.000 1.009 24 V HN 0.650 nan 8.190 nan 0.000 0.426 25 R N 3.009 123.449 120.500 -0.100 0.000 2.574 25 R HA 0.705 5.045 4.340 -0.000 0.000 0.288 25 R C -2.070 174.252 176.300 0.037 0.000 1.004 25 R CA -0.705 55.378 56.100 -0.028 0.000 0.895 25 R CB 1.914 32.184 30.300 -0.049 0.000 1.191 25 R HN 0.630 nan 8.270 nan 0.000 0.444 26 L N 4.937 126.194 121.223 0.056 0.000 2.296 26 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 26 L C -1.576 175.376 176.870 0.137 0.000 1.023 26 L CA -0.369 54.533 54.840 0.103 0.000 0.812 26 L CB 1.965 44.103 42.059 0.133 0.000 1.223 26 L HN 0.399 nan 8.230 nan 0.000 0.421 27 V N 3.670 123.677 119.914 0.156 0.000 2.447 27 V HA 0.437 4.557 4.120 -0.000 0.000 0.292 27 V C -0.107 176.027 176.094 0.067 0.000 1.021 27 V CA -0.339 62.034 62.300 0.122 0.000 0.850 27 V CB 1.712 33.620 31.823 0.142 0.000 1.005 27 V HN 0.872 nan 8.190 nan 0.000 0.426 28 T N 2.791 117.410 114.554 0.107 0.000 2.767 28 T HA 0.701 5.051 4.350 -0.000 0.000 0.288 28 T C -0.286 174.413 174.700 -0.001 0.000 0.963 28 T CA -0.788 61.285 62.100 -0.045 0.000 1.019 28 T CB 1.057 70.052 68.868 0.211 0.000 0.923 28 T HN 0.593 nan 8.240 nan 0.000 0.468 29 R N 2.299 122.623 120.500 -0.294 0.000 2.494 29 R HA 0.439 4.779 4.340 -0.000 0.000 0.305 29 R C -1.346 174.791 176.300 -0.272 0.000 0.959 29 R CA -0.802 55.217 56.100 -0.136 0.000 0.864 29 R CB 1.442 31.653 30.300 -0.148 0.000 1.159 29 R HN 0.616 nan 8.270 nan 0.000 0.446 30 Y N 2.970 123.216 120.300 -0.089 0.000 2.331 30 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 30 Y C 0.110 175.763 175.900 -0.412 0.000 0.976 30 Y CA -0.654 57.342 58.100 -0.174 0.000 1.137 30 Y CB 1.174 39.528 38.460 -0.176 0.000 1.172 30 Y HN 0.355 nan 8.280 nan 0.000 0.478 31 I N 3.746 124.260 120.570 -0.093 0.000 2.545 31 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 31 I C -1.378 174.998 176.117 0.431 0.000 1.040 31 I CA -1.121 60.268 61.300 0.149 0.000 1.068 31 I CB 1.968 39.953 38.000 -0.025 0.000 1.251 31 I HN 0.450 nan 8.210 nan 0.000 0.424 32 Y N 7.568 128.151 120.300 0.472 0.000 2.334 32 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 32 Y C 0.654 176.689 175.900 0.226 0.000 0.960 32 Y CA -0.216 58.102 58.100 0.363 0.000 1.164 32 Y CB 0.272 38.886 38.460 0.257 0.000 1.155 32 Y HN 0.761 nan 8.280 nan 0.000 0.478 33 N N 2.890 121.418 118.700 -0.288 0.000 2.065 33 N HA -0.329 4.411 4.740 -0.000 0.000 0.169 33 N C 0.328 175.808 175.510 -0.051 0.000 0.608 33 N CA 2.082 54.998 53.050 -0.225 0.000 1.363 33 N CB -0.655 37.665 38.487 -0.278 0.000 1.390 33 N HN 0.800 nan 8.380 nan 0.000 0.417 34 R N 1.853 122.354 120.500 0.003 0.000 2.565 34 R HA 0.203 4.543 4.340 -0.000 0.000 0.347 34 R C -0.304 176.040 176.300 0.075 0.000 1.010 34 R CA -0.071 56.045 56.100 0.027 0.000 1.126 34 R CB 0.613 30.919 30.300 0.010 0.000 1.331 34 R HN 0.450 nan 8.270 nan 0.000 0.552 35 E N 2.051 122.338 120.200 0.145 0.000 2.113 35 E HA 0.075 4.425 4.350 -0.000 0.000 0.273 35 E C -1.007 175.744 176.600 0.253 0.000 0.924 35 E CA -0.315 56.198 56.400 0.188 0.000 0.764 35 E CB 1.153 30.987 29.700 0.223 0.000 1.104 35 E HN 0.033 nan 8.360 nan 0.000 0.406 36 E N 4.137 124.437 120.200 0.166 0.000 2.324 36 E HA -0.044 4.306 4.350 -0.000 0.000 0.271 36 E C -0.319 176.405 176.600 0.207 0.000 1.028 36 E CA 0.005 56.484 56.400 0.131 0.000 0.890 36 E CB 0.417 30.155 29.700 0.063 0.000 1.004 36 E HN 0.690 nan 8.360 nan 0.000 0.431 37 Y N 2.966 123.404 120.300 0.229 0.000 2.444 37 Y HA 0.594 5.144 4.550 -0.000 0.000 0.252 37 Y C -0.105 175.918 175.900 0.204 0.000 1.091 37 Y CA -0.137 58.081 58.100 0.196 0.000 1.276 37 Y CB 0.507 39.081 38.460 0.190 0.000 1.170 37 Y HN 0.372 nan 8.280 nan 0.000 0.517 38 A N 1.246 124.008 122.820 -0.097 0.000 2.572 38 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 38 A C -1.280 176.470 177.584 0.277 0.000 1.072 38 A CA -0.945 51.163 52.037 0.118 0.000 0.691 38 A CB 1.979 21.035 19.000 0.094 0.000 1.291 38 A HN 0.336 nan 8.150 nan 0.000 0.404 39 R N 0.764 121.482 120.500 0.362 0.000 2.629 39 R HA 0.563 4.903 4.340 -0.000 0.000 0.266 39 R C -2.427 174.059 176.300 0.310 0.000 1.051 39 R CA -0.556 55.757 56.100 0.356 0.000 0.895 39 R CB 1.368 31.766 30.300 0.163 0.000 1.246 39 R HN 0.901 nan 8.270 nan 0.000 0.459 40 F N 3.352 123.346 119.950 0.073 0.000 2.477 40 F HA 0.393 4.920 4.527 -0.000 0.000 0.335 40 F C -1.112 174.630 175.800 -0.097 0.000 1.130 40 F CA -0.609 57.261 58.000 -0.217 0.000 0.948 40 F CB 1.468 40.110 39.000 -0.597 0.000 1.154 40 F HN 0.454 nan 8.300 nan 0.000 0.439 41 D N 3.281 123.240 120.400 -0.735 0.000 2.344 41 D HA 0.160 4.800 4.640 -0.000 0.000 0.239 41 D C 0.787 176.662 176.300 -0.707 0.000 1.064 41 D CA -0.102 53.620 54.000 -0.462 0.000 0.829 41 D CB 2.087 42.711 40.800 -0.293 0.000 1.129 41 D HN 0.589 nan 8.370 nan 0.000 0.506 42 S N 2.553 118.060 115.700 -0.321 0.000 2.442 42 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 42 S C 1.003 175.508 174.600 -0.158 0.000 1.007 42 S CA 0.688 58.800 58.200 -0.146 0.000 0.965 42 S CB 0.101 63.352 63.200 0.085 0.000 0.773 42 S HN 0.410 nan 8.310 nan 0.000 0.504 43 D N 0.889 121.185 120.400 -0.173 0.000 2.317 43 D HA 0.117 4.757 4.640 -0.000 0.000 0.211 43 D C 1.744 177.955 176.300 -0.149 0.000 0.966 43 D CA 0.387 54.309 54.000 -0.130 0.000 0.876 43 D CB 0.164 40.894 40.800 -0.118 0.000 0.927 43 D HN 0.395 nan 8.370 nan 0.000 0.519 44 V N -0.848 118.924 119.914 -0.236 0.000 2.672 44 V HA 0.239 4.359 4.120 -0.000 0.000 0.242 44 V C 1.929 177.896 176.094 -0.213 0.000 1.059 44 V CA 1.103 63.274 62.300 -0.215 0.000 1.081 44 V CB 0.106 31.780 31.823 -0.247 0.000 0.752 44 V HN 0.303 nan 8.190 nan 0.000 0.472 45 G N 0.651 109.229 108.800 -0.369 0.000 2.195 45 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.246 45 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.246 45 G C 0.235 175.143 174.900 0.013 0.000 0.984 45 G CA 0.458 45.468 45.100 -0.149 0.000 0.633 45 G HN 1.310 nan 8.290 nan 0.000 0.525 46 V N -3.619 116.211 119.914 -0.140 0.000 3.188 46 V HA 0.810 4.930 4.120 -0.000 0.000 0.305 46 V C -0.025 176.120 176.094 0.085 0.000 1.232 46 V CA -2.392 60.000 62.300 0.153 0.000 1.043 46 V CB 1.271 33.185 31.823 0.152 0.000 1.068 46 V HN 0.366 nan 8.190 nan 0.000 0.439 47 Y N 1.597 122.100 120.300 0.338 0.000 2.397 47 Y HA 0.683 5.233 4.550 -0.000 0.000 0.335 47 Y C 0.870 176.868 175.900 0.163 0.000 1.213 47 Y CA 0.205 58.501 58.100 0.327 0.000 1.391 47 Y CB 0.700 39.419 38.460 0.431 0.000 1.293 47 Y HN 0.487 nan 8.280 nan 0.000 0.557 48 R N 1.387 122.058 120.500 0.284 0.000 2.686 48 R HA 0.630 4.970 4.340 -0.000 0.000 0.283 48 R C -1.044 175.356 176.300 0.166 0.000 0.978 48 R CA -1.296 54.902 56.100 0.163 0.000 0.897 48 R CB 1.818 32.164 30.300 0.077 0.000 1.192 48 R HN 0.720 nan 8.270 nan 0.000 0.457 49 A N 1.904 124.795 122.820 0.118 0.000 2.366 49 A HA 0.334 4.654 4.320 -0.000 0.000 0.272 49 A C 0.963 178.612 177.584 0.109 0.000 1.135 49 A CA -0.425 51.680 52.037 0.114 0.000 0.804 49 A CB 0.505 19.551 19.000 0.077 0.000 1.064 49 A HN 0.480 nan 8.150 nan 0.000 0.499 50 V N 2.120 122.113 119.914 0.133 0.000 2.992 50 V HA 0.051 4.171 4.120 -0.000 0.000 0.250 50 V C 1.328 177.490 176.094 0.114 0.000 1.090 50 V CA 1.912 64.279 62.300 0.112 0.000 1.101 50 V CB -0.649 31.244 31.823 0.116 0.000 0.743 50 V HN 1.044 nan 8.190 nan 0.000 0.468 51 T N -4.245 110.396 114.554 0.146 0.000 2.865 51 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 51 T C -2.403 172.355 174.700 0.097 0.000 1.119 51 T CA -1.690 60.483 62.100 0.121 0.000 1.007 51 T CB 1.845 70.803 68.868 0.151 0.000 1.225 51 T HN -0.154 nan 8.240 nan 0.000 0.515 52 P HA -0.073 nan 4.420 nan 0.000 0.218 52 P C 1.287 178.592 177.300 0.008 0.000 1.148 52 P CA 1.051 64.166 63.100 0.026 0.000 0.822 52 P CB -0.014 31.692 31.700 0.010 0.000 0.784 53 Q N -1.224 118.578 119.800 0.005 0.000 2.439 53 Q HA 0.010 4.350 4.340 -0.000 0.000 0.211 53 Q C 2.046 178.025 176.000 -0.035 0.000 0.978 53 Q CA 1.488 57.250 55.803 -0.070 0.000 0.897 53 Q CB -1.236 27.410 28.738 -0.153 0.000 0.956 53 Q HN 0.266 nan 8.270 nan 0.000 0.483 54 G N -0.481 108.393 108.800 0.123 0.000 2.986 54 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.213 54 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.213 54 G C 1.223 176.137 174.900 0.022 0.000 1.156 54 G CA -0.180 45.051 45.100 0.219 0.000 0.763 54 G HN 0.193 nan 8.290 nan 0.000 0.547 55 R N 0.944 121.440 120.500 -0.008 0.000 2.091 55 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 55 R C -0.353 175.883 176.300 -0.107 0.000 1.136 55 R CA 1.502 57.578 56.100 -0.040 0.000 0.959 55 R CB -0.724 29.560 30.300 -0.027 0.000 0.856 55 R HN 0.238 nan 8.270 nan 0.000 0.437 56 P HA -0.134 nan 4.420 nan 0.000 0.215 56 P C 0.328 177.440 177.300 -0.313 0.000 1.153 56 P CA 1.436 64.418 63.100 -0.197 0.000 0.853 56 P CB -0.034 31.543 31.700 -0.204 0.000 0.788 57 D N -0.941 119.169 120.400 -0.483 0.000 2.123 57 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 57 D C 2.041 177.765 176.300 -0.961 0.000 0.976 57 D CA 1.352 54.693 54.000 -1.098 0.000 0.831 57 D CB -0.816 39.033 40.800 -1.585 0.000 0.974 57 D HN 0.023 nan 8.370 nan 0.000 0.469 58 A N 1.454 124.021 122.820 -0.421 0.000 1.883 58 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 58 A C 2.066 179.627 177.584 -0.038 0.000 1.186 58 A CA 1.658 53.645 52.037 -0.083 0.000 0.624 58 A CB -0.582 18.449 19.000 0.053 0.000 0.822 58 A HN 0.231 nan 8.150 nan 0.000 0.444 59 E N -1.804 118.355 120.200 -0.068 0.000 2.072 59 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 59 E C 1.979 178.592 176.600 0.022 0.000 0.985 59 E CA 1.395 57.791 56.400 -0.006 0.000 0.801 59 E CB -0.353 29.339 29.700 -0.014 0.000 0.750 59 E HN 0.760 nan 8.360 nan 0.000 0.452 60 Y N 0.787 120.955 120.300 -0.220 0.000 2.114 60 Y HA -0.233 4.316 4.550 -0.000 0.000 0.284 60 Y C 1.834 177.709 175.900 -0.041 0.000 1.143 60 Y CA 1.374 59.364 58.100 -0.182 0.000 1.135 60 Y CB -0.401 37.868 38.460 -0.319 0.000 0.980 60 Y HN 0.101 nan 8.280 nan 0.000 0.499 61 W N 0.702 121.832 121.300 -0.283 0.000 2.363 61 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 61 W C 2.035 178.428 176.519 -0.210 0.000 1.212 61 W CA 1.160 58.224 57.345 -0.468 0.000 1.260 61 W CB -1.448 27.501 29.460 -0.852 0.000 1.131 61 W HN 0.184 nan 8.180 nan 0.000 0.530 62 N N 0.140 118.939 118.700 0.165 0.000 2.381 62 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 62 N C 1.769 177.341 175.510 0.102 0.000 1.025 62 N CA 1.677 54.846 53.050 0.200 0.000 0.888 62 N CB -0.590 38.020 38.487 0.206 0.000 0.965 62 N HN 0.149 nan 8.380 nan 0.000 0.438 63 S N -0.606 115.123 115.700 0.047 0.000 2.558 63 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 63 S C 0.624 175.220 174.600 -0.007 0.000 0.975 63 S CA -0.092 58.126 58.200 0.030 0.000 0.912 63 S CB 0.052 63.281 63.200 0.048 0.000 0.776 63 S HN 0.183 nan 8.310 nan 0.000 0.526 64 Q N 1.452 121.219 119.800 -0.055 0.000 2.390 64 Q HA 0.335 4.675 4.340 -0.000 0.000 0.249 64 Q C 0.658 176.641 176.000 -0.028 0.000 0.996 64 Q CA -0.429 55.325 55.803 -0.081 0.000 0.899 64 Q CB 1.537 30.154 28.738 -0.201 0.000 1.216 64 Q HN 0.374 nan 8.270 nan 0.000 0.465 65 K N 2.845 123.241 120.400 -0.008 0.000 2.044 65 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 65 K C 1.650 178.247 176.600 -0.005 0.000 1.049 65 K CA 1.983 58.274 56.287 0.006 0.000 0.927 65 K CB 0.227 32.732 32.500 0.008 0.000 0.713 65 K HN 0.638 nan 8.250 nan 0.000 0.443 66 E N -0.124 120.063 120.200 -0.022 0.000 2.077 66 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 66 E C 1.820 178.392 176.600 -0.047 0.000 0.989 66 E CA 1.395 57.776 56.400 -0.031 0.000 0.800 66 E CB 0.133 29.811 29.700 -0.036 0.000 0.746 66 E HN 0.182 nan 8.360 nan 0.000 0.452 67 V N 1.074 120.950 119.914 -0.064 0.000 2.270 67 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 67 V C 2.412 178.494 176.094 -0.019 0.000 1.043 67 V CA 1.542 63.789 62.300 -0.088 0.000 1.014 67 V CB -0.557 31.169 31.823 -0.163 0.000 0.645 67 V HN 0.340 nan 8.190 nan 0.000 0.447 68 L N 0.423 121.673 121.223 0.045 0.000 2.017 68 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 68 L C 2.419 179.290 176.870 0.001 0.000 1.073 68 L CA 1.965 56.865 54.840 0.100 0.000 0.745 68 L CB -0.831 41.319 42.059 0.153 0.000 0.894 68 L HN 0.386 nan 8.230 nan 0.000 0.432 69 E N -0.753 119.448 120.200 0.002 0.000 2.106 69 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 69 E C 2.057 178.629 176.600 -0.046 0.000 0.984 69 E CA 0.920 57.314 56.400 -0.009 0.000 0.806 69 E CB -0.468 29.233 29.700 0.002 0.000 0.750 69 E HN 0.688 nan 8.360 nan 0.000 0.458 70 G N 0.848 109.611 108.800 -0.061 0.000 2.418 70 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 70 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 70 G C 1.637 176.459 174.900 -0.129 0.000 1.158 70 G CA 1.261 46.315 45.100 -0.077 0.000 0.771 70 G HN 0.179 nan 8.290 nan 0.000 0.545 71 T N 0.475 114.896 114.554 -0.222 0.000 2.857 71 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 71 T C 2.463 176.847 174.700 -0.527 0.000 1.048 71 T CA 0.875 62.706 62.100 -0.447 0.000 1.139 71 T CB -0.105 68.302 68.868 -0.767 0.000 0.874 71 T HN 0.224 nan 8.240 nan 0.000 0.455 72 R N 1.016 121.292 120.500 -0.373 0.000 2.120 72 R HA 0.050 4.390 4.340 -0.000 0.000 0.234 72 R C 2.638 178.935 176.300 -0.006 0.000 1.123 72 R CA 1.220 57.275 56.100 -0.075 0.000 0.975 72 R CB -0.335 30.001 30.300 0.060 0.000 0.866 72 R HN 0.345 nan 8.270 nan 0.000 0.446 73 A N 0.916 123.716 122.820 -0.034 0.000 2.119 73 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 73 A C 1.614 179.211 177.584 0.021 0.000 1.153 73 A CA 0.821 52.861 52.037 0.006 0.000 0.692 73 A CB -0.130 18.868 19.000 -0.002 0.000 0.799 73 A HN 0.296 nan 8.150 nan 0.000 0.458 74 E N -0.544 119.651 120.200 -0.008 0.000 2.268 74 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 74 E C 1.766 178.410 176.600 0.073 0.000 0.995 74 E CA 0.848 57.264 56.400 0.027 0.000 0.836 74 E CB -0.233 29.468 29.700 0.003 0.000 0.763 74 E HN 0.564 nan 8.360 nan 0.000 0.491 75 L N 1.347 122.618 121.223 0.079 0.000 2.042 75 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 75 L C 1.691 178.621 176.870 0.100 0.000 1.076 75 L CA 2.130 57.025 54.840 0.091 0.000 0.749 75 L CB -0.231 41.884 42.059 0.094 0.000 0.893 75 L HN -0.018 nan 8.230 nan 0.000 0.432 76 D N -1.952 118.513 120.400 0.109 0.000 2.290 76 D HA -0.132 4.508 4.640 -0.000 0.000 0.224 76 D C 2.131 178.587 176.300 0.259 0.000 0.967 76 D CA 1.372 55.460 54.000 0.146 0.000 0.893 76 D CB 0.005 40.888 40.800 0.138 0.000 1.037 76 D HN 0.478 nan 8.370 nan 0.000 0.477 77 T N -1.867 112.808 114.554 0.201 0.000 2.881 77 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 77 T C 1.755 176.550 174.700 0.158 0.000 1.068 77 T CA 1.376 63.576 62.100 0.168 0.000 1.131 77 T CB -0.285 68.610 68.868 0.045 0.000 0.871 77 T HN 0.009 nan 8.240 nan 0.000 0.479 78 V N -0.057 119.946 119.914 0.148 0.000 2.784 78 V HA 0.063 4.183 4.120 -0.000 0.000 0.231 78 V C 3.028 179.238 176.094 0.193 0.000 1.128 78 V CA 0.557 62.942 62.300 0.142 0.000 1.178 78 V CB -0.703 31.192 31.823 0.120 0.000 0.943 78 V HN 0.528 nan 8.190 nan 0.000 0.500 79 c N 0.648 119.375 118.600 0.212 0.000 2.413 79 c HA -0.152 4.418 4.570 -0.000 0.000 0.278 79 c C 2.922 177.283 174.090 0.451 0.000 1.224 79 c CA 1.206 57.737 56.329 0.336 0.000 1.732 79 c CB -1.185 41.409 42.510 0.141 0.000 2.050 79 c HN 0.471 nan 8.230 nan 0.000 0.463 80 R N -0.501 120.159 120.500 0.267 0.000 2.092 80 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 80 R C 2.139 178.431 176.300 -0.013 0.000 1.119 80 R CA 1.015 57.203 56.100 0.148 0.000 0.970 80 R CB -0.475 29.821 30.300 -0.007 0.000 0.864 80 R HN 0.705 nan 8.270 nan 0.000 0.440 81 H N -0.087 119.041 119.070 0.096 0.000 2.470 81 H HA 0.049 4.605 4.556 -0.000 0.000 0.289 81 H C 1.691 176.985 175.328 -0.058 0.000 1.033 81 H CA 0.665 56.728 56.048 0.026 0.000 1.331 81 H CB 0.146 29.916 29.762 0.012 0.000 1.414 81 H HN 0.206 nan 8.280 nan 0.000 0.545 82 N N 0.479 119.167 118.700 -0.019 0.000 2.188 82 N HA -0.155 4.585 4.740 -0.000 0.000 0.184 82 N C 1.785 176.861 175.510 -0.723 0.000 1.018 82 N CA 0.581 53.404 53.050 -0.378 0.000 0.858 82 N CB -0.216 38.023 38.487 -0.412 0.000 0.989 82 N HN 0.333 nan 8.380 nan 0.000 0.426 83 Y N 2.241 122.261 120.300 -0.467 0.000 2.200 83 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 83 Y C 2.273 178.037 175.900 -0.226 0.000 1.137 83 Y CA 1.405 59.301 58.100 -0.341 0.000 1.163 83 Y CB 0.056 38.370 38.460 -0.243 0.000 0.988 83 Y HN -0.022 nan 8.280 nan 0.000 0.518 84 E N -0.549 119.673 120.200 0.037 0.000 2.047 84 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 84 E C 2.418 178.985 176.600 -0.055 0.000 0.987 84 E CA 1.520 57.929 56.400 0.016 0.000 0.799 84 E CB -0.658 29.039 29.700 -0.004 0.000 0.752 84 E HN 0.375 nan 8.360 nan 0.000 0.449 85 V N 0.642 120.500 119.914 -0.094 0.000 2.379 85 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 85 V C 2.068 178.070 176.094 -0.153 0.000 1.044 85 V CA 1.893 64.133 62.300 -0.101 0.000 1.036 85 V CB -0.360 31.413 31.823 -0.084 0.000 0.664 85 V HN 0.275 nan 8.190 nan 0.000 0.453 86 A N -1.695 120.960 122.820 -0.276 0.000 1.988 86 A HA 0.265 4.585 4.320 -0.000 0.000 0.198 86 A C 1.922 179.441 177.584 -0.109 0.000 1.507 86 A CA 0.146 52.052 52.037 -0.219 0.000 0.901 86 A CB -0.301 18.559 19.000 -0.233 0.000 1.007 86 A HN 0.368 nan 8.150 nan 0.000 0.502 87 F N 0.428 120.203 119.950 -0.291 0.000 2.171 87 F HA -0.130 4.398 4.527 0.000 0.000 0.300 87 F C 2.527 177.979 175.800 -0.581 0.000 1.090 87 F CA 1.215 58.922 58.000 -0.488 0.000 1.293 87 F CB -0.094 38.426 39.000 -0.799 0.000 1.013 87 F HN 0.176 nan 8.300 nan 0.000 0.486 88 R N 1.042 121.281 120.500 -0.435 0.000 2.091 88 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 88 R C 2.416 178.644 176.300 -0.120 0.000 1.136 88 R CA 1.566 57.501 56.100 -0.275 0.000 0.959 88 R CB -0.767 29.469 30.300 -0.106 0.000 0.856 88 R HN 0.329 nan 8.270 nan 0.000 0.437 89 G N 0.743 109.486 108.800 -0.095 0.000 2.402 89 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 89 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 89 G C 1.479 176.352 174.900 -0.045 0.000 1.162 89 G CA 0.657 45.721 45.100 -0.060 0.000 0.777 89 G HN 0.264 nan 8.290 nan 0.000 0.539 90 I N 0.502 121.049 120.570 -0.038 0.000 2.286 90 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 90 I C 2.476 178.643 176.117 0.084 0.000 1.115 90 I CA 0.675 61.968 61.300 -0.013 0.000 1.392 90 I CB -0.132 37.891 38.000 0.038 0.000 1.065 90 I HN 0.116 nan 8.210 nan 0.000 0.418 91 L N -0.017 121.232 121.223 0.043 0.000 2.456 91 L HA -0.178 4.162 4.340 -0.000 0.000 0.224 91 L C 2.044 178.964 176.870 0.084 0.000 1.148 91 L CA 0.951 55.834 54.840 0.073 0.000 0.825 91 L CB -0.348 41.703 42.059 -0.014 0.000 0.937 91 L HN 0.343 nan 8.230 nan 0.000 0.450 92 Q N -0.625 119.210 119.800 0.058 0.000 2.360 92 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 92 Q C 0.729 176.778 176.000 0.082 0.000 0.915 92 Q CA -0.188 55.647 55.803 0.053 0.000 0.943 92 Q CB 0.359 29.109 28.738 0.020 0.000 1.064 92 Q HN 0.286 nan 8.270 nan 0.000 0.511 93 R N 1.767 122.338 120.500 0.118 0.000 2.522 93 R HA 0.047 4.387 4.340 -0.000 0.000 0.284 93 R C -0.786 175.669 176.300 0.259 0.000 1.032 93 R CA 0.419 56.598 56.100 0.132 0.000 1.049 93 R CB 0.472 30.806 30.300 0.057 0.000 0.956 93 R HN -0.091 nan 8.270 nan 0.000 0.422 94 R N 3.912 124.533 120.500 0.203 0.000 2.514 94 R HA 0.340 4.680 4.340 -0.000 0.000 0.296 94 R C -1.511 174.931 176.300 0.236 0.000 1.012 94 R CA -0.825 55.427 56.100 0.254 0.000 0.897 94 R CB 2.216 32.616 30.300 0.166 0.000 1.184 94 R HN 0.371 nan 8.270 nan 0.000 0.440 95 V N 2.952 123.061 119.914 0.325 0.000 2.409 95 V HA 0.254 4.374 4.120 -0.000 0.000 0.290 95 V C 0.183 176.406 176.094 0.216 0.000 1.017 95 V CA -0.899 61.541 62.300 0.234 0.000 0.841 95 V CB 1.944 33.907 31.823 0.234 0.000 1.003 95 V HN 0.596 nan 8.190 nan 0.000 0.426 96 E N 6.849 127.132 120.200 0.139 0.000 2.376 96 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 96 E C -2.221 174.399 176.600 0.033 0.000 1.009 96 E CA -1.265 55.179 56.400 0.074 0.000 0.902 96 E CB 0.791 30.526 29.700 0.058 0.000 0.972 96 E HN 0.469 nan 8.360 nan 0.000 0.439 97 P HA 0.029 nan 4.420 nan 0.000 0.274 97 P C -0.707 176.591 177.300 -0.003 0.000 1.231 97 P CA -0.322 62.774 63.100 -0.007 0.000 0.790 97 P CB 0.899 32.450 31.700 -0.248 0.000 0.951 98 T N 1.300 115.878 114.554 0.041 0.000 2.795 98 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 98 T C -0.149 174.555 174.700 0.007 0.000 0.980 98 T CA -0.366 61.748 62.100 0.022 0.000 1.012 98 T CB 0.715 69.607 68.868 0.039 0.000 0.936 98 T HN 0.103 nan 8.240 nan 0.000 0.457 99 V N 4.144 124.048 119.914 -0.016 0.000 2.409 99 V HA 0.710 4.830 4.120 -0.000 0.000 0.291 99 V C 0.260 176.351 176.094 -0.006 0.000 1.020 99 V CA -0.867 61.413 62.300 -0.034 0.000 0.848 99 V CB 1.503 33.279 31.823 -0.079 0.000 0.990 99 V HN 1.095 nan 8.190 nan 0.000 0.430 100 T N 2.909 117.467 114.554 0.005 0.000 2.916 100 T HA 0.805 5.155 4.350 -0.000 0.000 0.298 100 T C -0.902 173.821 174.700 0.040 0.000 1.031 100 T CA -0.565 61.557 62.100 0.037 0.000 0.993 100 T CB 1.663 70.557 68.868 0.044 0.000 1.045 100 T HN 0.335 nan 8.240 nan 0.000 0.454 101 I N 2.772 123.392 120.570 0.084 0.000 2.530 101 I HA 0.701 4.871 4.170 -0.000 0.000 0.297 101 I C -0.116 175.999 176.117 -0.002 0.000 1.011 101 I CA -0.767 60.572 61.300 0.065 0.000 1.107 101 I CB 2.179 40.275 38.000 0.159 0.000 1.285 101 I HN 1.021 nan 8.210 nan 0.000 0.436 102 S N 5.677 121.286 115.700 -0.150 0.000 2.542 102 S HA 0.545 5.015 4.470 -0.000 0.000 0.276 102 S C -3.140 171.275 174.600 -0.309 0.000 1.148 102 S CA -1.167 56.925 58.200 -0.181 0.000 0.886 102 S CB 2.196 65.383 63.200 -0.021 0.000 1.109 102 S HN 0.334 nan 8.310 nan 0.000 0.458 103 P HA 0.368 nan 4.420 nan 0.000 0.278 103 P C -0.132 177.072 177.300 -0.161 0.000 1.238 103 P CA -0.242 62.654 63.100 -0.342 0.000 0.794 103 P CB 1.322 32.834 31.700 -0.314 0.000 0.955 114 L N 1.367 122.475 121.223 -0.191 0.000 2.329 114 L HA 0.580 4.920 4.340 -0.000 0.000 0.279 114 L C -0.725 175.943 176.870 -0.336 0.000 1.014 114 L CA -0.927 53.767 54.840 -0.245 0.000 0.814 114 L CB 1.816 43.776 42.059 -0.165 0.000 1.257 114 L HN 0.340 nan 8.230 nan 0.000 0.424 115 L N 3.559 124.502 121.223 -0.468 0.000 2.313 115 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 115 L C -0.658 176.055 176.870 -0.261 0.000 1.013 115 L CA -0.294 54.209 54.840 -0.561 0.000 0.816 115 L CB 1.867 43.352 42.059 -0.957 0.000 1.236 115 L HN 0.227 nan 8.230 nan 0.000 0.419 116 V N 4.257 124.107 119.914 -0.106 0.000 2.398 116 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 116 V C -0.323 175.884 176.094 0.187 0.000 1.026 116 V CA -0.667 61.682 62.300 0.083 0.000 0.868 116 V CB 1.463 33.289 31.823 0.005 0.000 0.982 116 V HN 0.903 nan 8.190 nan 0.000 0.443 117 c N 5.045 123.811 118.600 0.276 0.000 2.239 117 c HA 0.607 5.177 4.570 -0.000 0.000 0.325 117 c C 0.667 174.764 174.090 0.013 0.000 1.231 117 c CA -0.280 56.078 56.329 0.049 0.000 1.652 117 c CB -0.374 41.954 42.510 -0.303 0.000 2.284 117 c HN 0.888 nan 8.230 nan 0.000 0.499 118 S N 4.699 120.406 115.700 0.012 0.000 2.410 118 S HA 0.428 4.898 4.470 -0.000 0.000 0.304 118 S C -0.325 174.290 174.600 0.025 0.000 1.095 118 S CA -0.420 57.798 58.200 0.030 0.000 1.089 118 S CB 1.019 64.242 63.200 0.038 0.000 0.968 118 S HN 0.664 nan 8.310 nan 0.000 0.480 119 V N 4.685 124.630 119.914 0.052 0.000 2.311 119 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 119 V C 0.524 176.772 176.094 0.257 0.000 1.022 119 V CA -0.616 61.724 62.300 0.067 0.000 0.830 119 V CB 0.707 32.499 31.823 -0.053 0.000 1.012 119 V HN 0.960 nan 8.190 nan 0.000 0.452 120 T N 0.109 114.793 114.554 0.216 0.000 2.942 120 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 120 T C -0.367 174.464 174.700 0.219 0.000 1.044 120 T CA -0.641 61.585 62.100 0.209 0.000 1.023 120 T CB 1.680 70.606 68.868 0.096 0.000 1.123 120 T HN 0.560 nan 8.240 nan 0.000 0.512 121 D N 0.762 121.211 120.400 0.082 0.000 2.737 121 D HA -0.133 4.507 4.640 -0.000 0.000 0.238 121 D C -0.448 175.931 176.300 0.131 0.000 1.157 121 D CA 1.054 55.081 54.000 0.045 0.000 0.694 121 D CB -1.583 39.249 40.800 0.053 0.000 1.021 121 D HN 0.638 nan 8.370 nan 0.000 0.420 122 F N -1.346 118.649 119.950 0.076 0.000 2.593 122 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 122 F C -0.824 175.163 175.800 0.312 0.000 1.060 122 F CA -1.472 56.549 58.000 0.035 0.000 0.940 122 F CB 1.672 40.486 39.000 -0.309 0.000 1.268 122 F HN -0.085 nan 8.300 nan 0.000 0.475 123 Y N 1.426 121.994 120.300 0.447 0.000 2.474 123 Y HA 0.524 5.074 4.550 -0.000 0.000 0.326 123 Y C -3.033 173.205 175.900 0.563 0.000 1.160 123 Y CA -2.213 56.188 58.100 0.503 0.000 1.056 123 Y CB 2.440 41.100 38.460 0.333 0.000 1.330 123 Y HN 0.435 nan 8.280 nan 0.000 0.447 124 P HA 0.217 nan 4.420 nan 0.000 0.282 124 P C 0.451 177.709 177.300 -0.069 0.000 1.286 124 P CA 0.557 63.301 63.100 -0.593 0.000 0.777 124 P CB 0.744 32.189 31.700 -0.426 0.000 1.184 125 G N -1.228 107.311 108.800 -0.435 0.000 2.650 125 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 125 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 125 G C 0.289 175.058 174.900 -0.218 0.000 1.136 125 G CA 0.087 44.736 45.100 -0.751 0.000 0.789 125 G HN 0.633 nan 8.290 nan 0.000 0.536 126 Q N -0.112 119.607 119.800 -0.136 0.000 2.286 126 Q HA 0.552 4.892 4.340 -0.000 0.000 0.267 126 Q C -0.878 175.109 176.000 -0.022 0.000 1.028 126 Q CA -0.042 55.702 55.803 -0.098 0.000 0.901 126 Q CB 1.201 29.862 28.738 -0.128 0.000 1.183 126 Q HN 0.293 nan 8.270 nan 0.000 0.392 127 I N 1.740 122.285 120.570 -0.041 0.000 3.004 127 I HA 0.445 4.615 4.170 -0.000 0.000 0.305 127 I C -1.957 174.111 176.117 -0.082 0.000 1.312 127 I CA -0.976 60.278 61.300 -0.078 0.000 0.992 127 I CB 2.555 40.379 38.000 -0.294 0.000 1.282 127 I HN 0.625 nan 8.210 nan 0.000 0.449 128 K N 4.915 125.267 120.400 -0.079 0.000 2.545 128 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 128 K C -2.133 174.444 176.600 -0.038 0.000 0.948 128 K CA -0.412 55.852 56.287 -0.039 0.000 0.827 128 K CB 1.729 34.229 32.500 0.001 0.000 1.128 128 K HN 0.290 nan 8.250 nan 0.000 0.429 129 V N 5.324 125.208 119.914 -0.049 0.000 2.448 129 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 129 V C -0.269 175.798 176.094 -0.046 0.000 1.025 129 V CA -0.793 61.462 62.300 -0.074 0.000 0.859 129 V CB 1.585 33.327 31.823 -0.134 0.000 0.988 129 V HN 0.684 nan 8.190 nan 0.000 0.431 130 R N 2.611 123.104 120.500 -0.011 0.000 2.750 130 R HA 0.500 4.840 4.340 -0.000 0.000 0.281 130 R C -1.683 174.600 176.300 -0.028 0.000 0.972 130 R CA -0.617 55.472 56.100 -0.019 0.000 0.912 130 R CB 2.597 32.890 30.300 -0.012 0.000 1.187 130 R HN 0.638 nan 8.270 nan 0.000 0.464 131 W N 1.814 123.065 121.300 -0.082 0.000 2.496 131 W HA 0.463 5.123 4.660 0.000 0.000 0.327 131 W C -0.677 175.723 176.519 -0.198 0.000 1.086 131 W CA -0.319 57.026 57.345 -0.000 0.000 1.222 131 W CB 1.158 30.621 29.460 0.005 0.000 1.304 131 W HN 0.347 nan 8.180 nan 0.000 0.547 132 F N 2.166 122.407 119.950 0.484 0.000 2.565 132 F HA 0.486 5.013 4.527 0.000 0.000 0.313 132 F C -0.081 175.881 175.800 0.270 0.000 1.091 132 F CA -1.227 56.938 58.000 0.274 0.000 0.915 132 F CB 2.122 41.225 39.000 0.171 0.000 1.208 132 F HN 0.092 nan 8.300 nan 0.000 0.453 133 R N 2.718 123.382 120.500 0.273 0.000 2.409 133 R HA 0.355 4.695 4.340 -0.000 0.000 0.313 133 R C -0.547 175.767 176.300 0.024 0.000 0.953 133 R CA -0.402 55.715 56.100 0.029 0.000 0.849 133 R CB 0.487 30.761 30.300 -0.043 0.000 1.171 133 R HN 0.787 nan 8.270 nan 0.000 0.458 134 N N 3.957 122.639 118.700 -0.029 0.000 2.727 134 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 134 N C -0.911 174.635 175.510 0.060 0.000 1.048 134 N CA 1.712 54.759 53.050 -0.005 0.000 0.714 134 N CB -0.792 37.675 38.487 -0.034 0.000 0.959 134 N HN 0.974 nan 8.380 nan 0.000 0.544 135 D N -2.072 118.403 120.400 0.126 0.000 3.077 135 D HA -0.203 4.437 4.640 -0.000 0.000 0.212 135 D C -0.386 176.098 176.300 0.307 0.000 1.125 135 D CA 1.091 55.174 54.000 0.140 0.000 0.970 135 D CB -0.891 39.925 40.800 0.027 0.000 1.110 135 D HN 0.644 nan 8.370 nan 0.000 0.419 136 Q N 0.783 120.763 119.800 0.301 0.000 2.314 136 Q HA 0.355 4.695 4.340 -0.000 0.000 0.259 136 Q C 0.064 176.162 176.000 0.165 0.000 0.951 136 Q CA -0.302 55.634 55.803 0.220 0.000 0.909 136 Q CB 2.045 30.839 28.738 0.093 0.000 1.236 136 Q HN 0.157 nan 8.270 nan 0.000 0.444 137 E N 2.859 123.036 120.200 -0.038 0.000 2.417 137 E HA -0.052 4.298 4.350 -0.000 0.000 0.261 137 E C -0.566 175.867 176.600 -0.277 0.000 1.000 137 E CA -0.042 55.971 56.400 -0.645 0.000 0.919 137 E CB 0.656 29.939 29.700 -0.694 0.000 0.955 137 E HN 0.345 nan 8.360 nan 0.000 0.455 138 E N 2.973 123.037 120.200 -0.228 0.000 2.259 138 E HA 0.058 4.408 4.350 -0.000 0.000 0.281 138 E C 0.511 177.066 176.600 -0.075 0.000 1.027 138 E CA 0.032 56.386 56.400 -0.076 0.000 0.838 138 E CB 1.782 31.486 29.700 0.005 0.000 1.066 138 E HN 0.723 nan 8.360 nan 0.000 0.401 139 T N -0.916 113.605 114.554 -0.054 0.000 3.056 139 T HA 0.322 4.672 4.350 -0.000 0.000 0.243 139 T C 0.882 175.567 174.700 -0.025 0.000 0.995 139 T CA 0.132 62.207 62.100 -0.041 0.000 1.091 139 T CB 0.333 69.176 68.868 -0.042 0.000 0.990 139 T HN 0.369 nan 8.240 nan 0.000 0.464 140 A N 0.402 123.206 122.820 -0.027 0.000 2.279 140 A HA 0.663 4.983 4.320 -0.000 0.000 0.303 140 A C 1.519 179.080 177.584 -0.038 0.000 1.108 140 A CA 0.003 52.025 52.037 -0.026 0.000 0.830 140 A CB -0.379 18.607 19.000 -0.024 0.000 1.106 140 A HN 1.521 nan 8.150 nan 0.000 0.493 141 G N -0.821 107.955 108.800 -0.041 0.000 2.155 141 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.257 141 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.257 141 G C 0.044 174.896 174.900 -0.080 0.000 0.983 141 G CA 0.326 45.387 45.100 -0.065 0.000 0.676 141 G HN 1.404 nan 8.290 nan 0.000 0.528 142 V N 0.532 120.423 119.914 -0.039 0.000 2.370 142 V HA 0.675 4.795 4.120 -0.000 0.000 0.283 142 V C 0.220 176.326 176.094 0.020 0.000 1.023 142 V CA -0.745 61.556 62.300 0.001 0.000 0.857 142 V CB 1.865 33.730 31.823 0.070 0.000 0.985 142 V HN 0.258 nan 8.190 nan 0.000 0.443 143 V N 3.789 123.720 119.914 0.030 0.000 2.588 143 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 143 V C -0.143 175.985 176.094 0.056 0.000 1.042 143 V CA -0.303 62.014 62.300 0.028 0.000 0.877 143 V CB 2.183 34.009 31.823 0.004 0.000 0.996 143 V HN 0.851 nan 8.190 nan 0.000 0.425 144 S N 2.679 118.408 115.700 0.048 0.000 2.536 144 S HA 0.723 5.193 4.470 -0.000 0.000 0.298 144 S C -0.009 174.615 174.600 0.040 0.000 1.083 144 S CA -0.202 58.031 58.200 0.055 0.000 0.995 144 S CB 1.826 65.057 63.200 0.052 0.000 1.058 144 S HN 1.049 nan 8.310 nan 0.000 0.488 145 T N 2.347 116.928 114.554 0.045 0.000 2.849 145 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 145 T C -2.606 172.118 174.700 0.040 0.000 1.004 145 T CA -1.323 60.800 62.100 0.038 0.000 1.021 145 T CB 0.203 69.097 68.868 0.043 0.000 1.013 145 T HN 0.410 nan 8.240 nan 0.000 0.527 146 P HA 0.271 nan 4.420 nan 0.000 0.274 146 P C -0.453 176.877 177.300 0.051 0.000 1.260 146 P CA -0.853 62.267 63.100 0.033 0.000 0.793 146 P CB 0.220 31.935 31.700 0.026 0.000 1.048 147 L N 1.397 122.649 121.223 0.047 0.000 2.455 147 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 147 L C -0.540 176.399 176.870 0.115 0.000 1.174 147 L CA 0.590 55.474 54.840 0.073 0.000 0.869 147 L CB -0.662 41.388 42.059 -0.015 0.000 1.130 147 L HN 0.166 nan 8.230 nan 0.000 0.474 148 I N 5.924 126.583 120.570 0.148 0.000 2.312 148 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 148 I C 0.248 176.450 176.117 0.142 0.000 1.008 148 I CA -0.519 60.849 61.300 0.114 0.000 1.226 148 I CB 0.919 38.955 38.000 0.059 0.000 1.371 148 I HN 0.590 nan 8.210 nan 0.000 0.468 149 R N 5.727 126.271 120.500 0.072 0.000 2.216 149 R HA 0.215 4.555 4.340 -0.000 0.000 0.332 149 R C 0.480 176.652 176.300 -0.213 0.000 1.056 149 R CA -0.351 55.650 56.100 -0.165 0.000 0.901 149 R CB 0.557 30.775 30.300 -0.137 0.000 1.039 149 R HN 0.592 nan 8.270 nan 0.000 0.456 150 N N 2.875 121.399 118.700 -0.293 0.000 2.457 150 N HA -0.015 4.725 4.740 -0.000 0.000 0.180 150 N C 1.119 176.512 175.510 -0.194 0.000 1.050 150 N CA 1.111 54.044 53.050 -0.196 0.000 0.906 150 N CB 0.438 38.823 38.487 -0.170 0.000 0.968 150 N HN 0.923 nan 8.380 nan 0.000 0.445 151 G N 1.455 110.085 108.800 -0.283 0.000 2.241 151 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 151 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 151 G C 0.173 174.944 174.900 -0.215 0.000 0.998 151 G CA 0.513 45.461 45.100 -0.253 0.000 0.621 151 G HN 0.529 nan 8.290 nan 0.000 0.519 152 D N -1.124 119.185 120.400 -0.152 0.000 2.491 152 D HA 0.293 4.933 4.640 -0.000 0.000 0.228 152 D C 0.692 177.059 176.300 0.111 0.000 1.183 152 D CA -0.789 53.210 54.000 -0.002 0.000 0.827 152 D CB -0.854 39.942 40.800 -0.007 0.000 0.989 152 D HN 0.721 nan 8.370 nan 0.000 0.494 153 W N 0.261 121.415 121.300 -0.244 0.000 3.653 153 W HA -0.224 4.436 4.660 0.000 0.000 0.339 153 W C -0.122 176.254 176.519 -0.238 0.000 1.296 153 W CA 0.807 57.970 57.345 -0.304 0.000 0.693 153 W CB -2.609 26.627 29.460 -0.373 0.000 2.388 153 W HN 0.316 nan 8.180 nan 0.000 1.300 154 T N -3.188 111.267 114.554 -0.164 0.000 2.883 154 T HA 0.829 5.179 4.350 -0.000 0.000 0.301 154 T C -0.622 173.789 174.700 -0.480 0.000 1.158 154 T CA -0.945 61.068 62.100 -0.145 0.000 1.007 154 T CB 2.339 71.161 68.868 -0.076 0.000 1.186 154 T HN -0.044 nan 8.240 nan 0.000 0.499 155 F N 0.571 120.235 119.950 -0.476 0.000 2.639 155 F HA 0.773 5.300 4.527 -0.000 0.000 0.339 155 F C 0.170 175.455 175.800 -0.858 0.000 1.071 155 F CA -0.800 56.804 58.000 -0.660 0.000 0.994 155 F CB 2.258 40.756 39.000 -0.838 0.000 1.341 155 F HN 0.933 nan 8.300 nan 0.000 0.498 156 Q N 0.921 120.591 119.800 -0.217 0.000 2.482 156 Q HA 0.783 5.123 4.340 -0.000 0.000 0.286 156 Q C -1.978 174.151 176.000 0.214 0.000 1.007 156 Q CA -0.986 54.845 55.803 0.048 0.000 0.801 156 Q CB 3.350 32.114 28.738 0.043 0.000 1.455 156 Q HN 0.796 nan 8.270 nan 0.000 0.398 157 I N 1.249 121.993 120.570 0.290 0.000 2.787 157 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 157 I C -2.045 174.146 176.117 0.124 0.000 1.365 157 I CA -1.053 60.364 61.300 0.195 0.000 1.029 157 I CB 2.015 40.149 38.000 0.224 0.000 1.313 157 I HN 0.729 nan 8.210 nan 0.000 0.431 158 L N 7.153 128.428 121.223 0.087 0.000 2.346 158 L HA 0.699 5.039 4.340 -0.000 0.000 0.276 158 L C -1.152 175.766 176.870 0.080 0.000 1.006 158 L CA -1.022 53.861 54.840 0.072 0.000 0.817 158 L CB 1.897 43.992 42.059 0.061 0.000 1.272 158 L HN 0.246 nan 8.230 nan 0.000 0.421 159 V N 3.322 123.301 119.914 0.109 0.000 2.443 159 V HA 0.437 4.557 4.120 -0.000 0.000 0.293 159 V C -0.143 176.163 176.094 0.354 0.000 1.021 159 V CA -0.421 61.990 62.300 0.186 0.000 0.848 159 V CB 1.728 33.634 31.823 0.138 0.000 0.998 159 V HN 0.669 nan 8.190 nan 0.000 0.424 160 M N 5.455 125.184 119.600 0.215 0.000 2.367 160 M HA 0.686 5.166 4.480 -0.000 0.000 0.339 160 M C -0.809 175.443 176.300 -0.080 0.000 1.177 160 M CA -0.378 54.974 55.300 0.087 0.000 1.068 160 M CB 1.575 34.168 32.600 -0.012 0.000 1.602 160 M HN 0.556 nan 8.290 nan 0.000 0.457 161 L N 1.548 122.524 121.223 -0.412 0.000 2.408 161 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 161 L C -1.001 175.581 176.870 -0.480 0.000 0.986 161 L CA -0.209 54.247 54.840 -0.639 0.000 0.820 161 L CB 1.916 43.094 42.059 -1.467 0.000 1.303 161 L HN 0.716 nan 8.230 nan 0.000 0.411 162 E N 5.755 125.770 120.200 -0.308 0.000 2.217 162 E HA 0.257 4.607 4.350 -0.000 0.000 0.279 162 E C -0.629 175.835 176.600 -0.226 0.000 1.068 162 E CA -0.056 56.211 56.400 -0.223 0.000 0.882 162 E CB 0.722 30.343 29.700 -0.131 0.000 1.039 162 E HN 0.590 nan 8.360 nan 0.000 0.418 163 M N 1.832 121.282 119.600 -0.250 0.000 2.228 163 M HA 0.124 4.604 4.480 -0.000 0.000 0.326 163 M C 0.800 177.097 176.300 -0.005 0.000 1.122 163 M CA -0.216 54.973 55.300 -0.185 0.000 1.161 163 M CB 0.624 33.063 32.600 -0.269 0.000 1.437 163 M HN 0.472 nan 8.290 nan 0.000 0.465 164 T N -2.172 112.463 114.554 0.136 0.000 2.881 164 T HA 0.404 4.754 4.350 -0.000 0.000 0.278 164 T C -2.048 172.709 174.700 0.095 0.000 0.982 164 T CA -1.534 60.627 62.100 0.101 0.000 0.989 164 T CB 0.690 69.626 68.868 0.113 0.000 1.058 164 T HN 0.418 nan 8.240 nan 0.000 0.529 165 P HA 0.071 nan 4.420 nan 0.000 0.229 165 P C 0.242 177.583 177.300 0.069 0.000 1.160 165 P CA 0.501 63.634 63.100 0.054 0.000 0.777 165 P CB 0.139 31.858 31.700 0.033 0.000 0.814 166 Q N 0.303 120.149 119.800 0.076 0.000 2.324 166 Q HA 0.095 4.435 4.340 -0.000 0.000 0.257 166 Q C 1.034 177.096 176.000 0.102 0.000 1.080 166 Q CA 0.389 56.233 55.803 0.068 0.000 0.907 166 Q CB 0.437 29.201 28.738 0.042 0.000 1.274 166 Q HN 0.276 nan 8.270 nan 0.000 0.434 167 R N 1.144 121.696 120.500 0.086 0.000 2.285 167 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 167 R C 1.648 177.986 176.300 0.065 0.000 1.068 167 R CA 0.963 57.122 56.100 0.098 0.000 1.004 167 R CB 0.103 30.439 30.300 0.060 0.000 0.873 167 R HN 0.595 nan 8.270 nan 0.000 0.467 168 G N 0.338 109.160 108.800 0.037 0.000 2.777 168 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.211 168 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.211 168 G C 0.044 174.934 174.900 -0.015 0.000 1.149 168 G CA -0.203 44.900 45.100 0.004 0.000 0.785 168 G HN 0.141 nan 8.290 nan 0.000 0.536 169 D N 0.488 120.877 120.400 -0.018 0.000 2.455 169 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 169 D C 0.006 176.180 176.300 -0.210 0.000 1.138 169 D CA 0.216 54.120 54.000 -0.161 0.000 0.877 169 D CB 2.150 42.779 40.800 -0.285 0.000 1.187 169 D HN -0.124 nan 8.370 nan 0.000 0.451 170 V N 3.639 123.413 119.914 -0.234 0.000 2.370 170 V HA 0.204 4.324 4.120 -0.000 0.000 0.279 170 V C -0.495 175.519 176.094 -0.133 0.000 1.029 170 V CA -0.621 61.630 62.300 -0.082 0.000 0.870 170 V CB 0.297 32.114 31.823 -0.012 0.000 0.984 170 V HN 0.344 nan 8.190 nan 0.000 0.451 171 Y N 2.135 122.629 120.300 0.324 0.000 2.387 171 Y HA 0.648 5.198 4.550 -0.000 0.000 0.336 171 Y C 0.680 176.875 175.900 0.491 0.000 1.067 171 Y CA -0.540 57.819 58.100 0.431 0.000 1.114 171 Y CB 2.120 40.853 38.460 0.455 0.000 1.208 171 Y HN 0.530 nan 8.280 nan 0.000 0.458 172 T N 2.096 117.054 114.554 0.674 0.000 2.879 172 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 172 T C -1.358 173.537 174.700 0.325 0.000 0.993 172 T CA -0.582 61.778 62.100 0.433 0.000 0.975 172 T CB 0.975 70.003 68.868 0.266 0.000 0.981 172 T HN 0.757 nan 8.240 nan 0.000 0.439 173 c N 5.200 123.773 118.600 -0.045 0.000 2.255 173 c HA 0.470 5.040 4.570 -0.000 0.000 0.326 173 c C 0.015 174.041 174.090 -0.106 0.000 1.258 173 c CA -0.557 55.508 56.329 -0.441 0.000 1.676 173 c CB -1.062 41.015 42.510 -0.721 0.000 2.314 173 c HN 0.960 nan 8.230 nan 0.000 0.509 174 H N 5.153 124.176 119.070 -0.078 0.000 2.504 174 H HA 0.606 5.162 4.556 -0.000 0.000 0.322 174 H C -1.326 173.964 175.328 -0.063 0.000 1.055 174 H CA -0.061 55.985 56.048 -0.004 0.000 1.231 174 H CB 1.476 31.356 29.762 0.197 0.000 1.417 174 H HN 0.547 nan 8.280 nan 0.000 0.472 175 V N 6.071 125.814 119.914 -0.286 0.000 2.487 175 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 175 V C -0.328 175.638 176.094 -0.213 0.000 1.028 175 V CA -0.784 61.394 62.300 -0.203 0.000 0.860 175 V CB 1.924 33.614 31.823 -0.223 0.000 0.991 175 V HN 0.764 nan 8.190 nan 0.000 0.427 176 E N 2.979 123.126 120.200 -0.088 0.000 2.187 176 E HA 0.688 5.038 4.350 -0.000 0.000 0.268 176 E C -1.306 175.290 176.600 -0.007 0.000 0.896 176 E CA -0.711 55.666 56.400 -0.038 0.000 0.766 176 E CB 2.459 32.181 29.700 0.035 0.000 1.142 176 E HN 0.785 nan 8.360 nan 0.000 0.408 177 H N 1.793 120.792 119.070 -0.118 0.000 3.046 177 H HA 0.230 4.786 4.556 -0.000 0.000 0.361 177 H C -2.407 172.888 175.328 -0.055 0.000 1.235 177 H CA -1.777 54.202 56.048 -0.115 0.000 1.146 177 H CB 1.955 31.623 29.762 -0.158 0.000 1.859 177 H HN 0.211 nan 8.280 nan 0.000 0.548 178 P HA -0.138 nan 4.420 nan 0.000 0.221 178 P C 0.904 178.137 177.300 -0.113 0.000 1.145 178 P CA 1.886 64.810 63.100 -0.293 0.000 0.795 178 P CB 0.236 31.724 31.700 -0.353 0.000 0.775 179 S N -1.927 113.786 115.700 0.022 0.000 2.562 179 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 179 S C 0.597 175.265 174.600 0.112 0.000 0.975 179 S CA 0.146 58.446 58.200 0.166 0.000 0.918 179 S CB -0.840 62.572 63.200 0.354 0.000 0.772 179 S HN 0.030 nan 8.310 nan 0.000 0.531 180 L N 1.667 122.939 121.223 0.083 0.000 2.296 180 L HA 0.422 4.762 4.340 -0.000 0.000 0.286 180 L C 1.160 178.035 176.870 0.009 0.000 1.023 180 L CA -0.616 54.246 54.840 0.037 0.000 0.812 180 L CB 1.562 43.633 42.059 0.020 0.000 1.223 180 L HN 0.067 nan 8.230 nan 0.000 0.421 181 Q N 0.830 120.632 119.800 0.004 0.000 2.172 181 Q HA 0.044 4.384 4.340 -0.000 0.000 0.200 181 Q C -0.043 175.952 176.000 -0.008 0.000 0.964 181 Q CA 0.735 56.537 55.803 -0.001 0.000 0.855 181 Q CB 0.297 29.036 28.738 0.001 0.000 0.918 181 Q HN 0.632 nan 8.270 nan 0.000 0.444 182 S N 0.747 116.437 115.700 -0.017 0.000 2.526 182 S HA 0.434 4.904 4.470 -0.000 0.000 0.293 182 S C -2.547 172.014 174.600 -0.065 0.000 1.092 182 S CA -1.272 56.911 58.200 -0.029 0.000 0.980 182 S CB 1.837 65.021 63.200 -0.027 0.000 1.048 182 S HN -0.077 nan 8.310 nan 0.000 0.483 183 P HA 0.202 nan 4.420 nan 0.000 0.267 183 P C -0.805 176.338 177.300 -0.262 0.000 1.200 183 P CA -0.065 62.887 63.100 -0.246 0.000 0.772 183 P CB 0.314 31.756 31.700 -0.429 0.000 0.855 184 I N 2.172 122.579 120.570 -0.272 0.000 2.365 184 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 184 I C 0.444 176.416 176.117 -0.242 0.000 1.004 184 I CA 0.011 61.193 61.300 -0.197 0.000 1.311 184 I CB 1.051 38.963 38.000 -0.146 0.000 1.401 184 I HN 0.365 nan 8.210 nan 0.000 0.491 185 T N 3.240 117.704 114.554 -0.150 0.000 2.879 185 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 185 T C -0.697 173.981 174.700 -0.037 0.000 0.993 185 T CA -0.725 61.317 62.100 -0.098 0.000 0.975 185 T CB 1.582 70.411 68.868 -0.065 0.000 0.981 185 T HN 0.169 nan 8.240 nan 0.000 0.439 186 V N 3.140 123.048 119.914 -0.010 0.000 2.540 186 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 186 V C -0.119 176.048 176.094 0.122 0.000 1.035 186 V CA -0.843 61.482 62.300 0.041 0.000 0.873 186 V CB 1.666 33.506 31.823 0.027 0.000 0.992 186 V HN 0.968 nan 8.190 nan 0.000 0.428 187 E N 2.908 123.200 120.200 0.153 0.000 2.222 187 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 187 E C -1.444 175.357 176.600 0.335 0.000 0.982 187 E CA -0.582 55.955 56.400 0.227 0.000 0.842 187 E CB 2.442 32.224 29.700 0.136 0.000 1.144 187 E HN 0.640 nan 8.360 nan 0.000 0.397 188 W N 1.947 123.376 121.300 0.216 0.000 3.274 188 W HA 0.408 5.068 4.660 -0.000 0.000 0.327 188 W C -1.395 175.273 176.519 0.248 0.000 1.172 188 W CA -0.540 56.934 57.345 0.216 0.000 1.217 188 W CB 1.416 31.028 29.460 0.253 0.000 1.376 188 W HN 0.342 nan 8.180 nan 0.000 0.507 189 R N 4.323 124.443 120.500 -0.634 0.000 2.584 189 R HA 0.663 5.003 4.340 -0.000 0.000 0.276 189 R C -0.371 175.272 176.300 -1.096 0.000 1.046 189 R CA -0.655 55.117 56.100 -0.548 0.000 0.906 189 R CB 1.785 31.960 30.300 -0.207 0.000 1.215 189 R HN 0.664 nan 8.270 nan 0.000 0.449 190 A N 3.188 125.507 122.820 -0.836 0.000 2.586 190 A HA 0.006 4.326 4.320 -0.000 0.000 0.231 190 A C 0.171 177.558 177.584 -0.328 0.000 1.055 190 A CA 0.259 51.983 52.037 -0.521 0.000 0.756 190 A CB 0.269 19.228 19.000 -0.069 0.000 0.988 190 A HN 0.649 nan 8.150 nan 0.000 0.509 191 Q N 0.000 119.678 119.800 -0.203 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 191 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481