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 1r7m_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE DATA SEQUENCE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKKERVNHL GNLVITWGAQ DATA SEQUENCE TFKHQAFNKL ANLFIVNNKK TIPNNLVENY LTPMSLAYWF MDDGGKWDYN DATA SEQUENCE KNSTNKSIVL NTQSFTFEEV EYLVKGLRNK FQLNCYVKIN KNKPIIYIDS DATA SEQUENCE MSYLIFYNLI KPYLIPQMMY KLP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.530 175.510 0.033 0.000 1.280 3 N CA 0.000 53.055 53.050 0.009 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 I N 0.733 121.338 120.570 0.059 0.000 2.519 4 I HA 0.226 4.395 4.170 -0.001 0.000 0.287 4 I C 0.720 176.950 176.117 0.188 0.000 1.047 4 I CA -0.273 61.095 61.300 0.114 0.000 1.381 4 I CB 0.744 38.837 38.000 0.156 0.000 1.417 4 I HN 0.277 nan 8.210 nan 0.000 0.540 5 K N 5.290 125.777 120.400 0.145 0.000 2.156 5 K HA 0.231 4.550 4.320 -0.001 0.000 0.254 5 K C 0.648 177.283 176.600 0.058 0.000 0.950 5 K CA -0.555 55.820 56.287 0.146 0.000 0.849 5 K CB 1.712 34.251 32.500 0.065 0.000 1.100 5 K HN 0.507 nan 8.250 nan 0.000 0.434 6 K N 2.401 122.830 120.400 0.049 0.000 2.059 6 K HA -0.290 4.029 4.320 -0.001 0.000 0.212 6 K C 1.382 177.860 176.600 -0.204 0.000 1.050 6 K CA 1.775 57.875 56.287 -0.311 0.000 0.927 6 K CB -0.063 32.382 32.500 -0.093 0.000 0.714 6 K HN 0.598 nan 8.250 nan 0.000 0.447 7 N N 1.132 119.788 118.700 -0.073 0.000 2.111 7 N HA -0.261 4.478 4.740 -0.001 0.000 0.197 7 N C 1.478 176.952 175.510 -0.060 0.000 1.011 7 N CA 2.010 55.032 53.050 -0.046 0.000 0.880 7 N CB -0.129 38.350 38.487 -0.013 0.000 1.031 7 N HN 0.454 nan 8.380 nan 0.000 0.444 8 Q N -0.456 119.304 119.800 -0.066 0.000 2.369 8 Q HA -0.023 4.316 4.340 -0.001 0.000 0.206 8 Q C 1.823 177.771 176.000 -0.085 0.000 0.963 8 Q CA 1.220 56.990 55.803 -0.055 0.000 0.894 8 Q CB 0.329 29.051 28.738 -0.026 0.000 0.965 8 Q HN 0.501 nan 8.270 nan 0.000 0.475 9 V N -3.120 116.695 119.914 -0.164 0.000 3.556 9 V HA 0.117 4.236 4.120 -0.001 0.000 0.287 9 V C 1.584 177.588 176.094 -0.150 0.000 1.422 9 V CA 0.091 62.286 62.300 -0.174 0.000 1.038 9 V CB -0.370 31.290 31.823 -0.271 0.000 0.850 9 V HN 0.315 nan 8.190 nan 0.000 0.437 10 M N -0.242 119.276 119.600 -0.137 0.000 2.788 10 M HA 0.252 4.731 4.480 -0.001 0.000 0.224 10 M C 0.599 176.885 176.300 -0.024 0.000 1.078 10 M CA 1.514 56.775 55.300 -0.066 0.000 1.046 10 M CB -0.947 31.626 32.600 -0.044 0.000 1.690 10 M HN 0.391 nan 8.290 nan 0.000 0.532 11 N N -0.321 118.362 118.700 -0.030 0.000 1.986 11 N HA 0.374 5.113 4.740 -0.001 0.000 0.227 11 N C -0.716 174.786 175.510 -0.013 0.000 1.387 11 N CA -0.239 52.805 53.050 -0.011 0.000 0.810 11 N CB 0.822 39.305 38.487 -0.008 0.000 1.140 11 N HN 0.238 nan 8.380 nan 0.000 0.504 12 L N 0.440 121.649 121.223 -0.024 0.000 2.439 12 L HA 0.499 4.839 4.340 -0.001 0.000 0.261 12 L C 1.325 178.187 176.870 -0.013 0.000 1.153 12 L CA -0.923 53.905 54.840 -0.021 0.000 0.808 12 L CB 0.382 42.423 42.059 -0.030 0.000 1.126 12 L HN 0.044 nan 8.230 nan 0.000 0.460 13 G N 0.876 109.670 108.800 -0.010 0.000 2.562 13 G HA2 0.093 4.053 3.960 -0.001 0.000 0.233 13 G HA3 0.093 4.053 3.960 -0.001 0.000 0.233 13 G C -1.861 173.036 174.900 -0.006 0.000 1.266 13 G CA -0.694 44.403 45.100 -0.005 0.000 0.852 13 G HN 0.509 nan 8.290 nan 0.000 0.581 14 P HA -0.130 nan 4.420 nan 0.000 0.215 14 P C 1.299 178.596 177.300 -0.005 0.000 1.157 14 P CA 1.136 64.240 63.100 0.006 0.000 0.874 14 P CB 0.172 31.882 31.700 0.017 0.000 0.790 15 N N -0.811 117.886 118.700 -0.005 0.000 2.410 15 N HA 0.032 4.772 4.740 -0.001 0.000 0.231 15 N C -0.399 175.104 175.510 -0.012 0.000 1.172 15 N CA -0.085 52.960 53.050 -0.008 0.000 0.849 15 N CB -0.602 37.882 38.487 -0.005 0.000 1.116 15 N HN -0.121 nan 8.380 nan 0.000 0.485 16 S N -0.087 115.604 115.700 -0.016 0.000 2.523 16 S HA 0.131 4.600 4.470 -0.001 0.000 0.275 16 S C 1.403 175.994 174.600 -0.016 0.000 1.281 16 S CA -0.585 57.605 58.200 -0.016 0.000 1.050 16 S CB 1.047 64.235 63.200 -0.020 0.000 0.937 16 S HN 0.341 nan 8.310 nan 0.000 0.492 17 K N 4.418 124.812 120.400 -0.011 0.000 2.032 17 K HA -0.003 4.317 4.320 -0.001 0.000 0.209 17 K C 1.838 178.437 176.600 -0.002 0.000 1.048 17 K CA 1.784 58.067 56.287 -0.007 0.000 0.927 17 K CB -0.628 31.870 32.500 -0.004 0.000 0.712 17 K HN 0.765 nan 8.250 nan 0.000 0.441 18 L N 0.345 121.567 121.223 -0.001 0.000 2.131 18 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 18 L C 2.368 179.251 176.870 0.020 0.000 1.092 18 L CA 1.030 55.876 54.840 0.010 0.000 0.759 18 L CB -0.262 41.798 42.059 0.001 0.000 0.903 18 L HN 0.355 nan 8.230 nan 0.000 0.435 19 L N -0.187 121.030 121.223 -0.010 0.000 1.994 19 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 19 L C 2.584 179.453 176.870 -0.003 0.000 1.071 19 L CA 1.626 56.447 54.840 -0.032 0.000 0.745 19 L CB -0.212 41.804 42.059 -0.072 0.000 0.892 19 L HN 0.245 nan 8.230 nan 0.000 0.431 20 K N -0.310 120.078 120.400 -0.021 0.000 2.147 20 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 20 K C 1.829 178.431 176.600 0.003 0.000 1.049 20 K CA 1.507 57.780 56.287 -0.023 0.000 0.936 20 K CB -0.057 32.429 32.500 -0.022 0.000 0.722 20 K HN 0.483 nan 8.250 nan 0.000 0.446 21 E N -0.150 120.065 120.200 0.024 0.000 2.072 21 E HA -0.198 4.151 4.350 -0.001 0.000 0.190 21 E C 1.810 178.435 176.600 0.041 0.000 0.982 21 E CA 0.941 57.357 56.400 0.027 0.000 0.803 21 E CB -0.132 29.586 29.700 0.030 0.000 0.755 21 E HN 0.327 nan 8.360 nan 0.000 0.453 22 Y N 2.242 122.508 120.300 -0.056 0.000 2.145 22 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 22 Y C 1.897 177.763 175.900 -0.057 0.000 1.145 22 Y CA 1.608 59.672 58.100 -0.061 0.000 1.148 22 Y CB 0.107 38.519 38.460 -0.080 0.000 0.981 22 Y HN -0.183 nan 8.280 nan 0.000 0.507 23 K N -0.030 120.366 120.400 -0.007 0.000 2.097 23 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 23 K C 2.255 178.906 176.600 0.085 0.000 1.049 23 K CA 1.623 57.912 56.287 0.003 0.000 0.933 23 K CB -0.469 32.024 32.500 -0.012 0.000 0.717 23 K HN 0.504 nan 8.250 nan 0.000 0.442 24 S N 1.025 116.734 115.700 0.015 0.000 2.474 24 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 24 S C 1.825 176.428 174.600 0.005 0.000 0.997 24 S CA 0.757 58.972 58.200 0.025 0.000 0.949 24 S CB -0.111 63.087 63.200 -0.002 0.000 0.766 24 S HN 0.306 nan 8.310 nan 0.000 0.517 25 Q N -0.185 119.565 119.800 -0.083 0.000 2.311 25 Q HA 0.191 4.530 4.340 -0.001 0.000 0.203 25 Q C -0.523 175.394 176.000 -0.139 0.000 0.954 25 Q CA 0.318 56.044 55.803 -0.129 0.000 0.885 25 Q CB -0.126 28.481 28.738 -0.218 0.000 0.963 25 Q HN 0.421 nan 8.270 nan 0.000 0.471 26 L N 0.178 121.315 121.223 -0.144 0.000 2.312 26 L HA 0.179 4.518 4.340 -0.001 0.000 0.281 26 L C 0.785 177.728 176.870 0.122 0.000 1.070 26 L CA 0.507 55.249 54.840 -0.163 0.000 0.805 26 L CB 0.943 42.682 42.059 -0.533 0.000 1.174 26 L HN 0.034 nan 8.230 nan 0.000 0.434 27 I N 0.032 120.671 120.570 0.115 0.000 3.393 27 I HA 0.213 4.382 4.170 -0.001 0.000 0.250 27 I C 0.332 176.571 176.117 0.204 0.000 1.122 27 I CA 0.071 61.485 61.300 0.190 0.000 1.484 27 I CB 0.460 38.514 38.000 0.090 0.000 1.468 27 I HN 0.551 nan 8.210 nan 0.000 0.461 28 E N 0.969 121.254 120.200 0.141 0.000 2.410 28 E HA 0.534 4.883 4.350 -0.001 0.000 0.269 28 E C -1.261 175.410 176.600 0.118 0.000 0.937 28 E CA -0.799 55.640 56.400 0.065 0.000 0.793 28 E CB 2.774 32.471 29.700 -0.004 0.000 1.314 28 E HN 0.040 nan 8.360 nan 0.000 0.447 29 L N 2.278 123.467 121.223 -0.057 0.000 2.397 29 L HA 0.183 4.522 4.340 -0.001 0.000 0.271 29 L C 0.419 177.305 176.870 0.026 0.000 1.148 29 L CA -0.665 54.154 54.840 -0.035 0.000 0.825 29 L CB -0.024 41.907 42.059 -0.213 0.000 1.117 29 L HN 0.562 nan 8.230 nan 0.000 0.456 30 N N 1.650 120.390 118.700 0.067 0.000 2.399 30 N HA -0.006 4.733 4.740 -0.001 0.000 0.250 30 N C 0.760 176.288 175.510 0.030 0.000 1.272 30 N CA -0.453 52.616 53.050 0.032 0.000 0.928 30 N CB 0.670 39.175 38.487 0.029 0.000 1.158 30 N HN 0.574 nan 8.380 nan 0.000 0.463 31 I N -0.160 120.427 120.570 0.028 0.000 2.236 31 I HA -0.292 3.877 4.170 -0.001 0.000 0.249 31 I C 1.608 177.770 176.117 0.074 0.000 1.102 31 I CA 1.764 63.103 61.300 0.065 0.000 1.365 31 I CB -0.492 37.538 38.000 0.049 0.000 1.051 31 I HN 0.664 nan 8.210 nan 0.000 0.420 32 E N 0.163 120.370 120.200 0.011 0.000 2.051 32 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 32 E C 2.246 178.759 176.600 -0.146 0.000 0.991 32 E CA 1.607 57.977 56.400 -0.050 0.000 0.799 32 E CB -0.318 29.347 29.700 -0.059 0.000 0.748 32 E HN 0.623 nan 8.360 nan 0.000 0.449 33 Q N -0.837 118.852 119.800 -0.185 0.000 2.124 33 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 33 Q C 1.917 177.890 176.000 -0.046 0.000 0.977 33 Q CA 1.189 56.786 55.803 -0.343 0.000 0.850 33 Q CB -0.196 28.330 28.738 -0.353 0.000 0.901 33 Q HN 0.258 nan 8.270 nan 0.000 0.429 34 F N 1.766 121.657 119.950 -0.098 0.000 2.060 34 F HA -0.142 4.385 4.527 -0.001 0.000 0.295 34 F C 1.919 177.712 175.800 -0.012 0.000 1.120 34 F CA 1.577 59.553 58.000 -0.039 0.000 1.205 34 F CB -0.064 38.915 39.000 -0.036 0.000 0.986 34 F HN -0.022 nan 8.300 nan 0.000 0.470 35 E N 0.442 120.637 120.200 -0.008 0.000 2.058 35 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 35 E C 2.342 178.837 176.600 -0.174 0.000 0.997 35 E CA 1.205 57.543 56.400 -0.102 0.000 0.801 35 E CB -0.604 29.107 29.700 0.018 0.000 0.746 35 E HN 0.493 nan 8.360 nan 0.000 0.450 36 A N 1.449 124.124 122.820 -0.242 0.000 1.933 36 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 36 A C 2.477 179.942 177.584 -0.198 0.000 1.175 36 A CA 1.729 53.494 52.037 -0.453 0.000 0.628 36 A CB -1.189 17.259 19.000 -0.921 0.000 0.814 36 A HN 0.364 nan 8.150 nan 0.000 0.444 37 G N 0.044 108.798 108.800 -0.076 0.000 2.442 37 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 37 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 37 G C 1.385 176.230 174.900 -0.092 0.000 1.141 37 G CA 1.077 46.183 45.100 0.011 0.000 0.763 37 G HN 0.398 nan 8.290 nan 0.000 0.554 38 I N 1.693 122.155 120.570 -0.180 0.000 2.286 38 I HA -0.101 4.068 4.170 -0.001 0.000 0.248 38 I C 2.936 179.045 176.117 -0.013 0.000 1.115 38 I CA 1.507 62.763 61.300 -0.072 0.000 1.392 38 I CB -1.368 36.552 38.000 -0.133 0.000 1.065 38 I HN 0.255 nan 8.210 nan 0.000 0.418 39 G N 0.505 109.326 108.800 0.035 0.000 2.430 39 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.216 39 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.216 39 G C 1.841 176.860 174.900 0.198 0.000 1.146 39 G CA 0.049 45.243 45.100 0.157 0.000 0.793 39 G HN 0.273 nan 8.290 nan 0.000 0.537 40 L N 0.025 121.361 121.223 0.189 0.000 2.109 40 L HA 0.105 4.444 4.340 -0.001 0.000 0.207 40 L C 2.710 179.629 176.870 0.081 0.000 1.086 40 L CA 0.602 55.605 54.840 0.273 0.000 0.760 40 L CB -0.194 42.065 42.059 0.333 0.000 0.910 40 L HN 0.176 nan 8.230 nan 0.000 0.437 41 I N -0.597 119.881 120.570 -0.154 0.000 2.439 41 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 41 I C 2.203 178.081 176.117 -0.399 0.000 1.139 41 I CA 0.989 62.032 61.300 -0.428 0.000 1.438 41 I CB 0.009 37.456 38.000 -0.921 0.000 1.085 41 I HN 0.220 nan 8.210 nan 0.000 0.427 42 L N 0.085 121.125 121.223 -0.305 0.000 2.291 42 L HA -0.031 4.308 4.340 -0.001 0.000 0.214 42 L C 2.105 179.018 176.870 0.073 0.000 1.120 42 L CA 0.948 55.678 54.840 -0.183 0.000 0.799 42 L CB -0.478 41.149 42.059 -0.720 0.000 0.925 42 L HN 0.290 nan 8.230 nan 0.000 0.446 43 G N -1.060 107.838 108.800 0.164 0.000 2.571 43 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.225 43 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.225 43 G C 0.512 175.556 174.900 0.240 0.000 1.731 43 G CA 0.188 45.500 45.100 0.354 0.000 0.858 43 G HN 0.145 nan 8.290 nan 0.000 0.611 44 D N 0.282 120.857 120.400 0.293 0.000 2.474 44 D HA 0.414 5.053 4.640 -0.001 0.000 0.213 44 D C 1.223 177.504 176.300 -0.031 0.000 1.120 44 D CA 0.066 54.157 54.000 0.151 0.000 0.836 44 D CB 0.906 41.883 40.800 0.296 0.000 1.019 44 D HN 0.374 nan 8.370 nan 0.000 0.507 45 A N 0.372 123.221 122.820 0.048 0.000 2.280 45 A HA 0.452 4.771 4.320 -0.001 0.000 0.268 45 A C -0.931 176.598 177.584 -0.091 0.000 1.111 45 A CA -0.155 51.832 52.037 -0.083 0.000 0.814 45 A CB 0.427 19.419 19.000 -0.014 0.000 1.093 45 A HN 0.136 nan 8.150 nan 0.000 0.498 46 Y N -0.114 119.968 120.300 -0.362 0.000 2.331 46 Y HA 0.564 5.113 4.550 -0.001 0.000 0.326 46 Y C -1.189 174.510 175.900 -0.335 0.000 1.020 46 Y CA -1.373 56.548 58.100 -0.298 0.000 1.136 46 Y CB 1.077 39.382 38.460 -0.259 0.000 1.157 46 Y HN 0.615 nan 8.280 nan 0.000 0.444 47 I N 8.772 129.094 120.570 -0.413 0.000 2.339 47 I HA 0.558 4.727 4.170 -0.001 0.000 0.290 47 I C -0.949 174.909 176.117 -0.432 0.000 0.994 47 I CA -0.531 60.494 61.300 -0.459 0.000 1.191 47 I CB 0.278 38.101 38.000 -0.295 0.000 1.343 47 I HN 0.824 nan 8.210 nan 0.000 0.458 48 R N 4.471 124.668 120.500 -0.506 0.000 2.867 48 R HA 0.697 5.036 4.340 -0.001 0.000 0.268 48 R C -1.608 174.492 176.300 -0.334 0.000 1.014 48 R CA -0.792 55.072 56.100 -0.393 0.000 0.946 48 R CB 1.891 31.743 30.300 -0.746 0.000 1.208 48 R HN 0.466 nan 8.270 nan 0.000 0.477 49 S N -0.205 115.206 115.700 -0.482 0.000 2.532 49 S HA 0.408 4.877 4.470 -0.001 0.000 0.299 49 S C 0.098 174.500 174.600 -0.330 0.000 1.105 49 S CA -0.842 56.963 58.200 -0.658 0.000 1.018 49 S CB 1.632 64.089 63.200 -1.238 0.000 1.021 49 S HN 0.703 nan 8.310 nan 0.000 0.483 50 R N 2.108 122.465 120.500 -0.238 0.000 2.237 50 R HA 0.158 4.497 4.340 -0.001 0.000 0.195 50 R C 0.112 176.341 176.300 -0.118 0.000 0.956 50 R CA 0.586 56.603 56.100 -0.138 0.000 1.029 50 R CB -0.306 29.936 30.300 -0.096 0.000 0.972 50 R HN 0.769 nan 8.270 nan 0.000 0.493 51 D N 0.183 120.498 120.400 -0.143 0.000 2.312 51 D HA 0.042 4.682 4.640 -0.001 0.000 0.290 51 D C -0.206 176.027 176.300 -0.111 0.000 1.170 51 D CA -0.333 53.607 54.000 -0.101 0.000 1.085 51 D CB 0.010 40.761 40.800 -0.082 0.000 1.154 51 D HN -0.276 nan 8.370 nan 0.000 0.535 52 E N -1.635 118.515 120.200 -0.083 0.000 3.012 52 E HA 0.479 4.829 4.350 -0.001 0.000 0.228 52 E C 0.197 176.764 176.600 -0.054 0.000 1.184 52 E CA -0.076 56.286 56.400 -0.064 0.000 1.407 52 E CB 0.467 30.150 29.700 -0.028 0.000 1.438 52 E HN 0.713 nan 8.360 nan 0.000 0.435 53 G N 0.931 109.651 108.800 -0.133 0.000 2.159 53 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.256 53 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.256 53 G C 1.062 175.986 174.900 0.041 0.000 0.977 53 G CA 0.629 45.705 45.100 -0.040 0.000 0.652 53 G HN 0.405 nan 8.290 nan 0.000 0.531 54 K N -0.103 120.280 120.400 -0.028 0.000 2.062 54 K HA 0.160 4.479 4.320 -0.001 0.000 0.205 54 K C 1.329 177.965 176.600 0.060 0.000 1.051 54 K CA 1.567 57.866 56.287 0.020 0.000 0.941 54 K CB -0.010 32.486 32.500 -0.007 0.000 0.719 54 K HN 0.709 nan 8.250 nan 0.000 0.440 55 T N -2.170 112.387 114.554 0.006 0.000 2.916 55 T HA 0.501 4.851 4.350 -0.001 0.000 0.305 55 T C -1.205 173.493 174.700 -0.004 0.000 1.119 55 T CA -0.953 61.208 62.100 0.101 0.000 1.008 55 T CB 1.236 70.160 68.868 0.094 0.000 1.129 55 T HN -0.060 nan 8.240 nan 0.000 0.480 56 Y N -0.045 120.300 120.300 0.076 0.000 2.602 56 Y HA 0.746 5.295 4.550 -0.001 0.000 0.342 56 Y C 0.578 176.391 175.900 -0.145 0.000 1.029 56 Y CA -0.875 57.200 58.100 -0.041 0.000 1.080 56 Y CB 2.018 40.454 38.460 -0.041 0.000 1.284 56 Y HN 1.255 nan 8.280 nan 0.000 0.485 57 C N 0.458 119.620 119.300 -0.230 0.000 3.080 57 C HA 0.875 5.334 4.460 -0.001 0.000 0.307 57 C C -1.061 173.478 174.990 -0.752 0.000 1.311 57 C CA -1.273 57.384 59.018 -0.603 0.000 1.533 57 C CB 1.086 28.618 27.740 -0.347 0.000 1.970 57 C HN 0.807 nan 8.230 nan 0.000 0.467 58 M N 2.141 121.147 119.600 -0.989 0.000 2.311 58 M HA 0.439 4.918 4.480 -0.001 0.000 0.325 58 M C -0.655 175.022 176.300 -1.040 0.000 1.061 58 M CA -0.079 54.621 55.300 -1.000 0.000 0.957 58 M CB 1.931 33.850 32.600 -1.134 0.000 1.646 58 M HN 0.752 nan 8.290 nan 0.000 0.434 59 Q N 2.731 121.999 119.800 -0.886 0.000 2.293 59 Q HA 0.619 4.958 4.340 -0.001 0.000 0.261 59 Q C -1.520 174.047 176.000 -0.723 0.000 0.960 59 Q CA -0.306 55.126 55.803 -0.618 0.000 0.882 59 Q CB 2.188 30.789 28.738 -0.227 0.000 1.275 59 Q HN 0.523 nan 8.270 nan 0.000 0.445 60 F N 0.639 120.472 119.950 -0.196 0.000 2.556 60 F HA 0.545 5.072 4.527 -0.001 0.000 0.327 60 F C 0.095 175.703 175.800 -0.320 0.000 1.059 60 F CA -0.820 56.960 58.000 -0.365 0.000 0.953 60 F CB 1.927 40.793 39.000 -0.224 0.000 1.227 60 F HN 0.455 nan 8.300 nan 0.000 0.478 61 E N 1.739 121.700 120.200 -0.398 0.000 2.522 61 E HA 0.205 4.555 4.350 -0.001 0.000 0.315 61 E C -2.264 174.149 176.600 -0.312 0.000 0.917 61 E CA -0.482 55.807 56.400 -0.185 0.000 0.796 61 E CB 1.056 30.684 29.700 -0.120 0.000 1.323 61 E HN 0.570 nan 8.360 nan 0.000 0.397 62 W N 3.615 125.050 121.300 0.225 0.000 3.062 62 W HA 0.326 4.985 4.660 -0.002 0.000 0.336 62 W C 0.736 177.407 176.519 0.253 0.000 1.224 62 W CA -0.672 56.813 57.345 0.233 0.000 1.159 62 W CB 1.894 31.523 29.460 0.282 0.000 1.454 62 W HN 0.592 nan 8.180 nan 0.000 0.569 63 K N 1.056 121.738 120.400 0.469 0.000 2.021 63 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 63 K C 0.727 177.568 176.600 0.403 0.000 1.047 63 K CA 0.895 57.391 56.287 0.348 0.000 0.943 63 K CB -0.214 32.420 32.500 0.224 0.000 0.725 63 K HN 0.235 nan 8.250 nan 0.000 0.439 64 N N 2.021 120.922 118.700 0.337 0.000 2.427 64 N HA -0.083 4.657 4.740 -0.001 0.000 0.269 64 N C 0.435 176.050 175.510 0.174 0.000 1.235 64 N CA 0.449 53.632 53.050 0.221 0.000 0.934 64 N CB 1.299 39.878 38.487 0.154 0.000 1.121 64 N HN 0.206 nan 8.380 nan 0.000 0.480 65 K N 3.804 124.208 120.400 0.007 0.000 2.155 65 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 65 K C 1.635 178.112 176.600 -0.205 0.000 1.052 65 K CA 1.121 57.200 56.287 -0.348 0.000 0.948 65 K CB 0.002 32.009 32.500 -0.821 0.000 0.728 65 K HN 0.589 nan 8.250 nan 0.000 0.448 66 A N 0.407 123.173 122.820 -0.089 0.000 1.902 66 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 66 A C 2.049 179.648 177.584 0.026 0.000 1.181 66 A CA 1.359 53.370 52.037 -0.043 0.000 0.623 66 A CB -0.888 18.100 19.000 -0.021 0.000 0.818 66 A HN 0.558 nan 8.150 nan 0.000 0.443 67 Y N -0.246 119.969 120.300 -0.142 0.000 2.200 67 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 67 Y C 2.259 178.026 175.900 -0.221 0.000 1.137 67 Y CA 1.922 59.884 58.100 -0.231 0.000 1.163 67 Y CB -0.538 37.678 38.460 -0.406 0.000 0.988 67 Y HN 0.356 nan 8.280 nan 0.000 0.518 68 M N 0.562 120.074 119.600 -0.147 0.000 2.080 68 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 68 M C 1.616 177.850 176.300 -0.110 0.000 1.068 68 M CA 2.302 57.557 55.300 -0.075 0.000 1.109 68 M CB -0.717 31.959 32.600 0.126 0.000 1.342 68 M HN 0.158 nan 8.290 nan 0.000 0.405 69 D N -1.442 118.901 120.400 -0.094 0.000 2.144 69 D HA -0.209 4.431 4.640 -0.001 0.000 0.199 69 D C 1.952 178.237 176.300 -0.025 0.000 0.984 69 D CA 1.615 55.575 54.000 -0.066 0.000 0.834 69 D CB -0.566 40.188 40.800 -0.078 0.000 0.955 69 D HN 0.631 nan 8.370 nan 0.000 0.465 70 H N 0.399 119.409 119.070 -0.100 0.000 2.389 70 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 70 H C 1.851 177.141 175.328 -0.064 0.000 1.081 70 H CA 1.122 57.138 56.048 -0.052 0.000 1.345 70 H CB 0.003 29.764 29.762 -0.001 0.000 1.393 70 H HN -0.094 nan 8.280 nan 0.000 0.520 71 V N -0.942 118.828 119.914 -0.240 0.000 2.488 71 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 71 V C 2.691 178.696 176.094 -0.148 0.000 1.046 71 V CA 1.371 63.510 62.300 -0.269 0.000 1.053 71 V CB -0.526 30.992 31.823 -0.508 0.000 0.679 71 V HN 0.627 nan 8.190 nan 0.000 0.458 72 C N -0.223 118.994 119.300 -0.139 0.000 2.429 72 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 72 C C 2.657 177.668 174.990 0.034 0.000 1.262 72 C CA 0.944 59.954 59.018 -0.013 0.000 1.733 72 C CB -0.965 26.780 27.740 0.009 0.000 2.010 72 C HN 0.591 nan 8.230 nan 0.000 0.483 73 L N 0.937 122.139 121.223 -0.035 0.000 2.046 73 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 73 L C 2.251 179.082 176.870 -0.066 0.000 1.077 73 L CA 1.673 56.490 54.840 -0.038 0.000 0.747 73 L CB -1.011 41.013 42.059 -0.058 0.000 0.896 73 L HN 0.290 nan 8.230 nan 0.000 0.432 74 L N -0.865 120.264 121.223 -0.157 0.000 2.042 74 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 74 L C 1.240 177.959 176.870 -0.252 0.000 1.076 74 L CA 1.859 56.550 54.840 -0.248 0.000 0.749 74 L CB -0.806 41.043 42.059 -0.349 0.000 0.893 74 L HN 0.383 nan 8.230 nan 0.000 0.432 75 Y N -0.601 119.728 120.300 0.049 0.000 2.746 75 Y HA 0.132 4.681 4.550 -0.001 0.000 0.312 75 Y C 1.643 177.696 175.900 0.255 0.000 1.117 75 Y CA -0.174 58.075 58.100 0.248 0.000 1.324 75 Y CB -0.490 38.132 38.460 0.270 0.000 1.173 75 Y HN 0.219 nan 8.280 nan 0.000 0.529 76 D N 1.342 121.863 120.400 0.203 0.000 2.230 76 D HA -0.312 4.327 4.640 -0.001 0.000 0.189 76 D C 1.935 178.311 176.300 0.127 0.000 1.006 76 D CA 2.412 56.492 54.000 0.133 0.000 0.853 76 D CB 0.079 40.916 40.800 0.062 0.000 0.959 76 D HN 0.608 nan 8.370 nan 0.000 0.449 77 Q N -1.259 118.558 119.800 0.028 0.000 2.234 77 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 77 Q C 1.728 177.646 176.000 -0.135 0.000 0.980 77 Q CA 1.485 57.217 55.803 -0.118 0.000 0.869 77 Q CB -0.746 27.737 28.738 -0.425 0.000 0.912 77 Q HN 0.518 nan 8.270 nan 0.000 0.436 78 W N 0.605 121.978 121.300 0.122 0.000 3.220 78 W HA 0.356 5.015 4.660 -0.001 0.000 0.328 78 W C -0.204 176.129 176.519 -0.310 0.000 1.205 78 W CA -0.424 56.783 57.345 -0.229 0.000 1.773 78 W CB 0.854 30.291 29.460 -0.038 0.000 1.086 78 W HN -0.216 nan 8.180 nan 0.000 0.622 79 V N 2.221 122.247 119.914 0.187 0.000 2.304 79 V HA 0.090 4.209 4.120 -0.001 0.000 0.278 79 V C 0.754 176.955 176.094 0.178 0.000 1.018 79 V CA -0.519 61.885 62.300 0.173 0.000 0.814 79 V CB 1.118 33.064 31.823 0.206 0.000 1.021 79 V HN -0.099 nan 8.190 nan 0.000 0.440 80 L N 2.880 124.231 121.223 0.213 0.000 2.201 80 L HA 0.073 4.412 4.340 -0.001 0.000 0.212 80 L C 1.184 178.120 176.870 0.110 0.000 1.105 80 L CA 1.370 56.308 54.840 0.162 0.000 0.775 80 L CB -0.397 41.777 42.059 0.192 0.000 0.913 80 L HN 0.616 nan 8.230 nan 0.000 0.440 81 S N -1.756 114.017 115.700 0.122 0.000 2.600 81 S HA 0.624 5.093 4.470 -0.001 0.000 0.300 81 S C -2.278 172.394 174.600 0.121 0.000 1.087 81 S CA -1.021 57.244 58.200 0.108 0.000 0.965 81 S CB 1.859 65.123 63.200 0.106 0.000 1.089 81 S HN -0.094 nan 8.310 nan 0.000 0.496 82 P HA 0.372 nan 4.420 nan 0.000 0.273 82 P C -2.575 174.835 177.300 0.183 0.000 1.250 82 P CA -1.060 62.113 63.100 0.121 0.000 0.793 82 P CB -0.467 31.300 31.700 0.112 0.000 1.011 83 P HA 0.134 nan 4.420 nan 0.000 0.272 83 P C -0.951 176.671 177.300 0.537 0.000 1.230 83 P CA 0.322 63.616 63.100 0.323 0.000 0.788 83 P CB 0.268 32.083 31.700 0.190 0.000 0.949 84 H N 0.591 119.946 119.070 0.474 0.000 2.547 84 H HA 0.363 4.918 4.556 -0.001 0.000 0.342 84 H C -0.412 174.970 175.328 0.090 0.000 1.048 84 H CA -0.923 55.312 56.048 0.312 0.000 1.204 84 H CB 1.007 30.855 29.762 0.144 0.000 1.493 84 H HN 0.083 nan 8.280 nan 0.000 0.511 85 K N 4.160 123.982 120.400 -0.964 0.000 2.368 85 K HA 0.165 4.484 4.320 -0.001 0.000 0.282 85 K C -0.764 175.146 176.600 -1.150 0.000 1.035 85 K CA -0.172 55.220 56.287 -1.492 0.000 0.973 85 K CB 0.322 32.058 32.500 -1.272 0.000 0.957 85 K HN 0.632 nan 8.250 nan 0.000 0.474 86 K N 4.076 124.030 120.400 -0.743 0.000 2.450 86 K HA 0.200 4.519 4.320 -0.001 0.000 0.257 86 K C -1.127 175.292 176.600 -0.302 0.000 0.953 86 K CA -0.487 55.571 56.287 -0.383 0.000 0.844 86 K CB 1.791 34.173 32.500 -0.197 0.000 1.103 86 K HN 0.530 nan 8.250 nan 0.000 0.429 87 E N 3.825 123.894 120.200 -0.218 0.000 2.114 87 E HA 0.272 4.622 4.350 -0.001 0.000 0.266 87 E C -0.645 175.897 176.600 -0.098 0.000 0.896 87 E CA -0.588 55.716 56.400 -0.159 0.000 0.750 87 E CB 1.546 31.159 29.700 -0.144 0.000 1.121 87 E HN 0.285 nan 8.360 nan 0.000 0.413 88 R N 1.219 121.667 120.500 -0.085 0.000 2.892 88 R HA 0.620 4.959 4.340 -0.001 0.000 0.265 88 R C -0.766 175.502 176.300 -0.054 0.000 1.025 88 R CA -1.020 55.045 56.100 -0.059 0.000 0.982 88 R CB 1.910 32.179 30.300 -0.052 0.000 1.185 88 R HN 0.178 nan 8.270 nan 0.000 0.484 89 V N 1.643 121.531 119.914 -0.043 0.000 2.417 89 V HA 0.216 4.335 4.120 -0.001 0.000 0.291 89 V C 0.214 176.282 176.094 -0.044 0.000 1.024 89 V CA -0.773 61.501 62.300 -0.044 0.000 0.861 89 V CB 1.475 33.278 31.823 -0.033 0.000 0.985 89 V HN 0.716 nan 8.190 nan 0.000 0.436 90 N N 1.504 120.160 118.700 -0.073 0.000 2.288 90 N HA 0.060 4.799 4.740 -0.001 0.000 0.237 90 N C 0.798 176.256 175.510 -0.087 0.000 1.311 90 N CA -0.032 52.947 53.050 -0.118 0.000 0.909 90 N CB 0.358 38.714 38.487 -0.220 0.000 1.167 90 N HN 0.959 nan 8.380 nan 0.000 0.476 91 H N -0.785 118.273 119.070 -0.020 0.000 2.539 91 H HA 0.191 4.746 4.556 -0.002 0.000 0.267 91 H C 0.638 175.956 175.328 -0.016 0.000 0.982 91 H CA 0.533 56.570 56.048 -0.017 0.000 1.146 91 H CB -0.120 29.632 29.762 -0.017 0.000 1.382 91 H HN 0.361 nan 8.280 nan 0.000 0.577 92 L N -0.144 120.888 121.223 -0.319 0.000 2.808 92 L HA 0.387 4.726 4.340 -0.001 0.000 0.246 92 L C 1.297 178.102 176.870 -0.108 0.000 1.153 92 L CA 0.203 54.919 54.840 -0.207 0.000 0.956 92 L CB 0.557 42.429 42.059 -0.312 0.000 1.270 92 L HN 0.625 nan 8.230 nan 0.000 0.528 93 G N 0.487 109.236 108.800 -0.084 0.000 2.153 93 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.252 93 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.252 93 G C 0.058 174.921 174.900 -0.062 0.000 0.994 93 G CA -0.012 45.056 45.100 -0.054 0.000 0.698 93 G HN 0.393 nan 8.290 nan 0.000 0.521 94 N N -0.322 118.326 118.700 -0.086 0.000 2.487 94 N HA 0.525 5.264 4.740 -0.001 0.000 0.292 94 N C -0.149 175.320 175.510 -0.068 0.000 1.108 94 N CA -0.620 52.385 53.050 -0.075 0.000 0.956 94 N CB 1.872 40.307 38.487 -0.087 0.000 1.176 94 N HN 0.256 nan 8.380 nan 0.000 0.484 95 L N 2.107 123.296 121.223 -0.057 0.000 2.319 95 L HA 0.317 4.657 4.340 -0.001 0.000 0.280 95 L C -0.952 175.882 176.870 -0.059 0.000 1.099 95 L CA -0.230 54.576 54.840 -0.057 0.000 0.828 95 L CB 0.653 42.681 42.059 -0.051 0.000 1.150 95 L HN 0.198 nan 8.230 nan 0.000 0.442 96 V N 7.110 126.985 119.914 -0.065 0.000 2.409 96 V HA 0.458 4.577 4.120 -0.001 0.000 0.291 96 V C 0.172 176.219 176.094 -0.078 0.000 1.020 96 V CA -0.507 61.757 62.300 -0.060 0.000 0.848 96 V CB 1.350 33.140 31.823 -0.055 0.000 0.990 96 V HN 0.621 nan 8.190 nan 0.000 0.430 97 I N 3.987 124.512 120.570 -0.075 0.000 2.377 97 I HA 0.643 4.812 4.170 -0.001 0.000 0.293 97 I C 0.214 176.267 176.117 -0.107 0.000 0.987 97 I CA 0.071 61.293 61.300 -0.129 0.000 1.185 97 I CB 2.050 39.977 38.000 -0.123 0.000 1.341 97 I HN 0.694 nan 8.210 nan 0.000 0.455 98 T N 4.166 118.593 114.554 -0.211 0.000 2.787 98 T HA 0.580 4.929 4.350 -0.001 0.000 0.297 98 T C -2.237 172.269 174.700 -0.323 0.000 1.221 98 T CA -0.431 61.611 62.100 -0.097 0.000 1.006 98 T CB 1.193 70.057 68.868 -0.005 0.000 1.328 98 T HN 0.438 nan 8.240 nan 0.000 0.509 99 W N 0.046 121.392 121.300 0.077 0.000 2.819 99 W HA 0.713 5.372 4.660 -0.001 0.000 0.337 99 W C 0.274 176.857 176.519 0.107 0.000 1.077 99 W CA -0.565 56.828 57.345 0.080 0.000 1.226 99 W CB 2.098 31.631 29.460 0.123 0.000 1.419 99 W HN 0.941 nan 8.180 nan 0.000 0.502 100 G N 0.494 109.493 108.800 0.331 0.000 2.498 100 G HA2 0.921 4.881 3.960 -0.001 0.000 0.312 100 G HA3 0.921 4.881 3.960 -0.001 0.000 0.312 100 G C -1.543 173.536 174.900 0.298 0.000 1.230 100 G CA -0.655 44.599 45.100 0.256 0.000 0.968 100 G HN 0.858 nan 8.290 nan 0.000 0.481 101 A N 0.626 123.600 122.820 0.257 0.000 2.586 101 A HA 0.835 5.155 4.320 -0.001 0.000 0.291 101 A C -1.393 176.332 177.584 0.235 0.000 1.062 101 A CA -0.566 51.633 52.037 0.271 0.000 0.666 101 A CB 2.049 21.239 19.000 0.317 0.000 1.281 101 A HN 1.432 nan 8.150 nan 0.000 0.421 102 Q N -0.413 119.496 119.800 0.182 0.000 2.633 102 Q HA 0.652 4.991 4.340 -0.001 0.000 0.289 102 Q C -0.720 175.290 176.000 0.017 0.000 0.940 102 Q CA -0.062 55.745 55.803 0.006 0.000 0.785 102 Q CB 0.719 29.405 28.738 -0.087 0.000 1.467 102 Q HN 1.497 nan 8.270 nan 0.000 0.401 103 T N -1.429 113.026 114.554 -0.164 0.000 2.912 103 T HA 0.761 5.110 4.350 -0.001 0.000 0.280 103 T C 0.348 174.951 174.700 -0.162 0.000 0.989 103 T CA -0.522 61.455 62.100 -0.206 0.000 0.995 103 T CB 0.302 68.922 68.868 -0.414 0.000 1.077 103 T HN 0.442 nan 8.240 nan 0.000 0.531 104 F N -0.433 119.631 119.950 0.189 0.000 2.368 104 F HA 0.596 5.122 4.527 -0.001 0.000 0.315 104 F C 0.707 176.612 175.800 0.175 0.000 1.145 104 F CA -1.738 56.359 58.000 0.163 0.000 1.095 104 F CB 0.297 39.438 39.000 0.236 0.000 1.286 104 F HN 0.800 nan 8.300 nan 0.000 0.530 105 K N 0.598 121.258 120.400 0.434 0.000 2.202 105 K HA 0.353 4.673 4.320 -0.001 0.000 0.264 105 K C -0.970 176.022 176.600 0.654 0.000 1.010 105 K CA -0.418 56.077 56.287 0.346 0.000 0.940 105 K CB 0.880 33.475 32.500 0.159 0.000 0.983 105 K HN 0.932 nan 8.250 nan 0.000 0.475 106 H N 0.852 120.235 119.070 0.521 0.000 3.094 106 H HA -0.050 4.505 4.556 -0.001 0.000 0.335 106 H C -0.186 175.351 175.328 0.348 0.000 1.254 106 H CA -0.327 56.023 56.048 0.503 0.000 1.240 106 H CB 1.961 32.176 29.762 0.756 0.000 1.936 106 H HN 0.882 nan 8.280 nan 0.000 0.536 107 Q N 2.912 122.869 119.800 0.263 0.000 2.439 107 Q HA 0.007 4.346 4.340 -0.001 0.000 0.211 107 Q C 1.165 177.329 176.000 0.273 0.000 0.978 107 Q CA 1.787 57.733 55.803 0.237 0.000 0.897 107 Q CB 0.103 28.896 28.738 0.092 0.000 0.956 107 Q HN 0.526 nan 8.270 nan 0.000 0.483 108 A N 0.276 123.352 122.820 0.427 0.000 1.972 108 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 108 A C 1.430 178.795 177.584 -0.365 0.000 1.169 108 A CA 0.991 52.960 52.037 -0.114 0.000 0.635 108 A CB -0.684 17.956 19.000 -0.599 0.000 0.810 108 A HN 0.525 nan 8.150 nan 0.000 0.446 109 F N 0.604 120.515 119.950 -0.066 0.000 2.558 109 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 109 F C 1.881 177.633 175.800 -0.081 0.000 1.119 109 F CA 0.791 58.729 58.000 -0.104 0.000 1.451 109 F CB -0.457 38.484 39.000 -0.099 0.000 1.091 109 F HN 0.188 nan 8.300 nan 0.000 0.563 110 N N 0.643 119.421 118.700 0.129 0.000 2.205 110 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 110 N C 1.844 177.323 175.510 -0.052 0.000 1.015 110 N CA 1.039 54.108 53.050 0.032 0.000 0.862 110 N CB -0.354 38.211 38.487 0.130 0.000 0.986 110 N HN 0.287 nan 8.380 nan 0.000 0.429 111 K N 0.653 121.048 120.400 -0.009 0.000 2.057 111 K HA -0.030 4.289 4.320 -0.001 0.000 0.207 111 K C 1.885 178.520 176.600 0.058 0.000 1.049 111 K CA 0.792 57.084 56.287 0.007 0.000 0.931 111 K CB -0.116 32.378 32.500 -0.010 0.000 0.714 111 K HN 0.124 nan 8.250 nan 0.000 0.440 112 L N 0.242 121.517 121.223 0.086 0.000 2.044 112 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 112 L C 2.561 179.426 176.870 -0.009 0.000 1.075 112 L CA 1.175 56.056 54.840 0.068 0.000 0.747 112 L CB -0.452 41.642 42.059 0.058 0.000 0.903 112 L HN 0.315 nan 8.230 nan 0.000 0.435 113 A N 0.252 122.962 122.820 -0.183 0.000 1.908 113 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 113 A C 1.818 179.242 177.584 -0.266 0.000 1.181 113 A CA 2.261 54.055 52.037 -0.405 0.000 0.627 113 A CB -0.984 17.229 19.000 -1.312 0.000 0.818 113 A HN 0.590 nan 8.150 nan 0.000 0.445 114 N N -0.374 118.189 118.700 -0.230 0.000 2.573 114 N HA 0.029 4.769 4.740 -0.001 0.000 0.187 114 N C 1.305 176.725 175.510 -0.149 0.000 1.107 114 N CA 0.425 53.392 53.050 -0.139 0.000 0.918 114 N CB -0.166 38.267 38.487 -0.089 0.000 0.966 114 N HN 0.478 nan 8.380 nan 0.000 0.448 115 L N -1.086 120.009 121.223 -0.214 0.000 2.162 115 L HA 0.037 4.376 4.340 -0.001 0.000 0.205 115 L C 1.048 177.620 176.870 -0.497 0.000 1.086 115 L CA 0.902 55.480 54.840 -0.437 0.000 0.778 115 L CB -0.032 41.593 42.059 -0.723 0.000 0.928 115 L HN 0.166 nan 8.230 nan 0.000 0.446 116 F N -0.900 118.947 119.950 -0.172 0.000 2.453 116 F HA 0.174 4.700 4.527 -0.001 0.000 0.284 116 F C 1.061 176.816 175.800 -0.075 0.000 1.065 116 F CA -0.463 57.461 58.000 -0.126 0.000 1.411 116 F CB 0.230 39.155 39.000 -0.125 0.000 1.131 116 F HN -0.243 nan 8.300 nan 0.000 0.582 117 I N 1.914 122.556 120.570 0.121 0.000 2.529 117 I HA 0.215 4.385 4.170 -0.001 0.000 0.284 117 I C -0.249 175.913 176.117 0.076 0.000 1.082 117 I CA -0.542 60.817 61.300 0.099 0.000 1.406 117 I CB 0.622 38.687 38.000 0.110 0.000 1.405 117 I HN -0.275 nan 8.210 nan 0.000 0.548 118 V N 6.629 126.596 119.914 0.088 0.000 2.559 118 V HA 0.323 4.442 4.120 -0.001 0.000 0.289 118 V C -0.162 175.978 176.094 0.076 0.000 1.036 118 V CA -0.859 61.482 62.300 0.069 0.000 0.887 118 V CB 1.280 33.133 31.823 0.051 0.000 1.022 118 V HN 0.823 nan 8.190 nan 0.000 0.442 119 N N 4.260 123.006 118.700 0.077 0.000 2.758 119 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 119 N C 0.579 176.134 175.510 0.075 0.000 1.076 119 N CA 0.913 54.002 53.050 0.066 0.000 0.696 119 N CB -0.833 37.686 38.487 0.052 0.000 0.979 119 N HN 0.896 nan 8.380 nan 0.000 0.550 120 N N -1.410 117.351 118.700 0.102 0.000 2.681 120 N HA -0.221 4.518 4.740 -0.001 0.000 0.250 120 N C -0.062 175.517 175.510 0.114 0.000 1.133 120 N CA 1.618 54.737 53.050 0.114 0.000 0.732 120 N CB -0.500 38.031 38.487 0.072 0.000 1.107 120 N HN 0.732 nan 8.380 nan 0.000 0.559 121 K N 1.016 121.481 120.400 0.108 0.000 2.345 121 K HA 0.294 4.613 4.320 -0.001 0.000 0.255 121 K C -0.307 176.363 176.600 0.116 0.000 0.934 121 K CA -0.641 55.707 56.287 0.102 0.000 0.801 121 K CB 1.533 34.082 32.500 0.082 0.000 1.137 121 K HN -0.007 nan 8.250 nan 0.000 0.424 122 K N 2.747 123.224 120.400 0.129 0.000 2.297 122 K HA 0.145 4.465 4.320 -0.001 0.000 0.286 122 K C -0.997 175.693 176.600 0.151 0.000 1.053 122 K CA -0.023 56.356 56.287 0.152 0.000 0.940 122 K CB 0.778 33.372 32.500 0.157 0.000 1.019 122 K HN 0.793 nan 8.250 nan 0.000 0.475 123 T N 1.534 116.174 114.554 0.142 0.000 2.900 123 T HA 0.448 4.798 4.350 -0.001 0.000 0.303 123 T C -0.548 174.171 174.700 0.031 0.000 1.142 123 T CA -1.059 61.091 62.100 0.082 0.000 1.007 123 T CB 0.952 69.860 68.868 0.067 0.000 1.156 123 T HN 0.262 nan 8.240 nan 0.000 0.490 124 I N 3.544 124.082 120.570 -0.054 0.000 2.312 124 I HA 0.422 4.592 4.170 -0.001 0.000 0.290 124 I C -2.072 174.033 176.117 -0.021 0.000 1.008 124 I CA -2.916 58.313 61.300 -0.119 0.000 1.226 124 I CB 0.873 38.717 38.000 -0.259 0.000 1.371 124 I HN 0.556 nan 8.210 nan 0.000 0.468 125 P HA 0.166 nan 4.420 nan 0.000 0.277 125 P C 0.407 177.469 177.300 -0.397 0.000 1.240 125 P CA -0.334 62.636 63.100 -0.217 0.000 0.798 125 P CB 1.121 32.683 31.700 -0.231 0.000 0.979 126 N N 2.080 120.306 118.700 -0.789 0.000 2.513 126 N HA -0.155 4.584 4.740 -0.001 0.000 0.187 126 N C 0.518 175.748 175.510 -0.467 0.000 1.056 126 N CA 1.216 53.558 53.050 -1.180 0.000 0.907 126 N CB -0.312 37.525 38.487 -1.083 0.000 0.954 126 N HN 0.290 nan 8.380 nan 0.000 0.445 127 N N -0.610 117.938 118.700 -0.253 0.000 2.232 127 N HA 0.026 4.766 4.740 -0.001 0.000 0.240 127 N C 0.773 176.265 175.510 -0.030 0.000 1.307 127 N CA -0.169 52.811 53.050 -0.116 0.000 0.859 127 N CB 0.338 38.763 38.487 -0.104 0.000 1.260 127 N HN 0.109 nan 8.380 nan 0.000 0.501 128 L N 1.093 122.294 121.223 -0.036 0.000 1.997 128 L HA -0.202 4.137 4.340 -0.001 0.000 0.216 128 L C 1.888 178.826 176.870 0.113 0.000 1.074 128 L CA 1.905 56.767 54.840 0.037 0.000 0.763 128 L CB -0.564 41.397 42.059 -0.165 0.000 0.890 128 L HN -0.085 nan 8.230 nan 0.000 0.434 129 V N -0.402 119.557 119.914 0.075 0.000 2.233 129 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 129 V C 2.519 178.658 176.094 0.075 0.000 1.050 129 V CA 2.120 64.499 62.300 0.132 0.000 1.010 129 V CB -0.849 31.082 31.823 0.180 0.000 0.637 129 V HN 0.466 nan 8.190 nan 0.000 0.444 130 E N 0.866 121.070 120.200 0.006 0.000 2.114 130 E HA -0.210 4.139 4.350 -0.001 0.000 0.199 130 E C 1.952 178.484 176.600 -0.113 0.000 1.008 130 E CA 1.806 58.165 56.400 -0.068 0.000 0.810 130 E CB -0.308 29.348 29.700 -0.073 0.000 0.739 130 E HN 0.588 nan 8.360 nan 0.000 0.456 131 N N -1.436 117.164 118.700 -0.167 0.000 2.392 131 N HA 0.010 4.749 4.740 -0.001 0.000 0.177 131 N C 0.500 175.660 175.510 -0.585 0.000 1.066 131 N CA 0.701 53.491 53.050 -0.433 0.000 0.895 131 N CB 0.418 38.491 38.487 -0.691 0.000 0.988 131 N HN 0.308 nan 8.380 nan 0.000 0.457 132 Y N -0.733 119.586 120.300 0.032 0.000 2.459 132 Y HA 0.342 4.891 4.550 -0.001 0.000 0.271 132 Y C 0.144 176.089 175.900 0.076 0.000 1.063 132 Y CA -0.710 57.435 58.100 0.075 0.000 1.216 132 Y CB 0.523 39.012 38.460 0.047 0.000 1.335 132 Y HN -0.153 nan 8.280 nan 0.000 0.550 133 L N 3.183 124.549 121.223 0.238 0.000 2.385 133 L HA 0.303 4.642 4.340 -0.001 0.000 0.281 133 L C 0.580 177.647 176.870 0.329 0.000 1.106 133 L CA 0.111 55.108 54.840 0.262 0.000 0.856 133 L CB 0.063 42.316 42.059 0.324 0.000 1.186 133 L HN 0.254 nan 8.230 nan 0.000 0.453 134 T N 1.688 116.384 114.554 0.237 0.000 2.923 134 T HA 0.516 4.866 4.350 -0.001 0.000 0.281 134 T C -1.906 172.855 174.700 0.101 0.000 0.995 134 T CA -1.855 60.374 62.100 0.215 0.000 0.985 134 T CB 1.348 70.284 68.868 0.113 0.000 1.114 134 T HN 0.314 nan 8.240 nan 0.000 0.548 135 P HA -0.037 nan 4.420 nan 0.000 0.218 135 P C 1.702 178.865 177.300 -0.228 0.000 1.148 135 P CA 0.936 63.960 63.100 -0.127 0.000 0.822 135 P CB -0.016 31.685 31.700 0.001 0.000 0.784 136 M N -1.053 118.315 119.600 -0.386 0.000 2.156 136 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 136 M C 1.835 178.074 176.300 -0.101 0.000 1.067 136 M CA 1.744 56.642 55.300 -0.670 0.000 1.131 136 M CB -0.229 31.965 32.600 -0.676 0.000 1.368 136 M HN -0.151 nan 8.290 nan 0.000 0.416 137 S N 1.151 116.849 115.700 -0.004 0.000 2.348 137 S HA -0.175 4.295 4.470 -0.001 0.000 0.221 137 S C 1.671 176.432 174.600 0.268 0.000 1.033 137 S CA 1.534 59.811 58.200 0.129 0.000 1.010 137 S CB -0.663 62.607 63.200 0.115 0.000 0.891 137 S HN 0.515 nan 8.310 nan 0.000 0.442 138 L N 1.959 123.302 121.223 0.201 0.000 2.079 138 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 138 L C 2.335 179.335 176.870 0.216 0.000 1.081 138 L CA 1.845 56.843 54.840 0.263 0.000 0.752 138 L CB -0.936 41.108 42.059 -0.024 0.000 0.896 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 A N -1.610 121.257 122.820 0.078 0.000 1.933 139 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 139 A C 2.096 179.787 177.584 0.177 0.000 1.175 139 A CA 1.841 53.913 52.037 0.060 0.000 0.628 139 A CB -0.977 18.045 19.000 0.036 0.000 0.814 139 A HN 0.560 nan 8.150 nan 0.000 0.444 140 Y N -2.582 117.851 120.300 0.221 0.000 2.286 140 Y HA -0.137 4.413 4.550 -0.001 0.000 0.293 140 Y C 2.138 178.283 175.900 0.408 0.000 1.124 140 Y CA 1.040 59.321 58.100 0.302 0.000 1.178 140 Y CB -0.378 38.247 38.460 0.275 0.000 1.010 140 Y HN 0.613 nan 8.280 nan 0.000 0.536 141 W N 0.021 121.529 121.300 0.347 0.000 2.363 141 W HA -0.272 4.387 4.660 -0.001 0.000 0.296 141 W C 2.004 178.688 176.519 0.274 0.000 1.212 141 W CA 1.163 58.691 57.345 0.305 0.000 1.260 141 W CB -1.130 28.504 29.460 0.290 0.000 1.131 141 W HN 0.158 nan 8.180 nan 0.000 0.530 142 F N 0.802 120.890 119.950 0.230 0.000 2.128 142 F HA -0.130 4.396 4.527 -0.001 0.000 0.295 142 F C 2.359 178.166 175.800 0.011 0.000 1.100 142 F CA 2.249 60.286 58.000 0.061 0.000 1.260 142 F CB -0.661 38.391 39.000 0.087 0.000 1.009 142 F HN -0.258 nan 8.300 nan 0.000 0.476 143 M N -0.082 119.448 119.600 -0.117 0.000 2.446 143 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 143 M C 1.185 177.307 176.300 -0.297 0.000 1.066 143 M CA 1.234 56.289 55.300 -0.409 0.000 1.087 143 M CB -0.441 31.835 32.600 -0.540 0.000 1.406 143 M HN 0.119 nan 8.290 nan 0.000 0.459 144 D N 0.503 120.934 120.400 0.052 0.000 2.278 144 D HA -0.070 4.570 4.640 -0.001 0.000 0.228 144 D C 1.324 177.720 176.300 0.160 0.000 1.020 144 D CA 1.155 55.329 54.000 0.291 0.000 0.922 144 D CB -0.103 41.015 40.800 0.529 0.000 1.051 144 D HN 0.145 nan 8.370 nan 0.000 0.452 145 D N -0.010 120.480 120.400 0.149 0.000 2.348 145 D HA 0.139 4.779 4.640 -0.001 0.000 0.211 145 D C 0.875 177.102 176.300 -0.121 0.000 0.998 145 D CA 0.167 54.202 54.000 0.059 0.000 0.873 145 D CB -0.173 40.721 40.800 0.157 0.000 0.925 145 D HN 0.060 nan 8.370 nan 0.000 0.524 146 G N -0.271 108.330 108.800 -0.332 0.000 2.491 146 G HA2 0.455 4.414 3.960 -0.001 0.000 0.238 146 G HA3 0.455 4.414 3.960 -0.001 0.000 0.238 146 G C 0.346 174.990 174.900 -0.427 0.000 1.277 146 G CA 0.289 45.044 45.100 -0.576 0.000 0.851 146 G HN 0.249 nan 8.290 nan 0.000 0.573 147 G N 0.221 108.920 108.800 -0.167 0.000 2.559 147 G HA2 0.539 4.498 3.960 -0.001 0.000 0.291 147 G HA3 0.539 4.498 3.960 -0.001 0.000 0.291 147 G C -0.901 174.006 174.900 0.012 0.000 1.424 147 G CA -1.001 44.103 45.100 0.007 0.000 0.786 147 G HN 0.674 nan 8.290 nan 0.000 0.485 148 K N -0.121 120.162 120.400 -0.194 0.000 2.098 148 K HA 0.220 4.539 4.320 -0.001 0.000 0.257 148 K C 0.453 176.892 176.600 -0.268 0.000 0.999 148 K CA -0.871 55.160 56.287 -0.427 0.000 0.924 148 K CB 1.988 33.935 32.500 -0.921 0.000 1.028 148 K HN 0.643 nan 8.250 nan 0.000 0.466 149 W N 1.667 122.787 121.300 -0.301 0.000 2.525 149 W HA -0.022 4.638 4.660 -0.000 0.000 0.288 149 W C -0.266 176.195 176.519 -0.097 0.000 1.200 149 W CA 0.879 58.157 57.345 -0.111 0.000 1.349 149 W CB 0.514 29.947 29.460 -0.046 0.000 1.102 149 W HN 0.520 nan 8.180 nan 0.000 0.558 150 D N -0.329 119.928 120.400 -0.239 0.000 2.425 150 D HA 0.113 4.752 4.640 -0.001 0.000 0.240 150 D C -0.631 175.497 176.300 -0.286 0.000 1.080 150 D CA -0.601 53.237 54.000 -0.269 0.000 0.836 150 D CB 0.546 41.276 40.800 -0.118 0.000 1.125 150 D HN -0.032 nan 8.370 nan 0.000 0.525 151 Y N 1.651 121.892 120.300 -0.099 0.000 2.457 151 Y HA 0.198 4.747 4.550 -0.001 0.000 0.263 151 Y C 1.038 176.911 175.900 -0.046 0.000 1.164 151 Y CA -0.488 57.580 58.100 -0.054 0.000 1.274 151 Y CB 0.136 38.567 38.460 -0.048 0.000 1.097 151 Y HN 0.257 nan 8.280 nan 0.000 0.523 152 N N 2.027 120.754 118.700 0.045 0.000 2.416 152 N HA -0.043 4.696 4.740 -0.001 0.000 0.246 152 N C 0.093 175.611 175.510 0.012 0.000 1.260 152 N CA 0.153 53.215 53.050 0.021 0.000 0.897 152 N CB 0.701 39.183 38.487 -0.008 0.000 1.110 152 N HN 0.224 nan 8.380 nan 0.000 0.439 153 K N 1.023 121.430 120.400 0.013 0.000 2.202 153 K HA 0.037 4.356 4.320 -0.001 0.000 0.264 153 K C 0.189 176.786 176.600 -0.005 0.000 1.010 153 K CA -0.095 56.196 56.287 0.006 0.000 0.940 153 K CB 0.384 32.889 32.500 0.008 0.000 0.983 153 K HN 0.605 nan 8.250 nan 0.000 0.475 154 N N 0.266 118.960 118.700 -0.010 0.000 2.828 154 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 154 N C -1.024 174.474 175.510 -0.020 0.000 1.044 154 N CA 0.459 53.500 53.050 -0.014 0.000 0.851 154 N CB -0.703 37.778 38.487 -0.009 0.000 1.136 154 N HN 0.461 nan 8.380 nan 0.000 0.572 155 S N -0.318 115.366 115.700 -0.027 0.000 2.586 155 S HA 0.334 4.803 4.470 -0.001 0.000 0.274 155 S C 1.414 175.985 174.600 -0.048 0.000 1.281 155 S CA 0.192 58.373 58.200 -0.031 0.000 1.035 155 S CB 1.258 64.439 63.200 -0.032 0.000 0.962 155 S HN 0.306 nan 8.310 nan 0.000 0.512 156 T N 0.586 115.115 114.554 -0.042 0.000 3.069 156 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 156 T C 0.555 175.209 174.700 -0.077 0.000 1.053 156 T CA -0.375 61.689 62.100 -0.060 0.000 0.964 156 T CB -0.278 68.566 68.868 -0.039 0.000 1.005 156 T HN 0.457 nan 8.240 nan 0.000 0.532 157 N N 2.775 121.444 118.700 -0.051 0.000 2.440 157 N HA 0.019 4.758 4.740 -0.001 0.000 0.265 157 N C 0.360 175.790 175.510 -0.134 0.000 1.239 157 N CA 0.125 53.154 53.050 -0.034 0.000 0.909 157 N CB 0.668 39.193 38.487 0.064 0.000 1.066 157 N HN 0.205 nan 8.380 nan 0.000 0.474 158 K N 1.315 121.603 120.400 -0.187 0.000 2.493 158 K HA 0.151 4.470 4.320 -0.001 0.000 0.207 158 K C -0.109 176.312 176.600 -0.300 0.000 1.033 158 K CA -0.194 55.858 56.287 -0.390 0.000 1.161 158 K CB -0.038 32.176 32.500 -0.477 0.000 0.873 158 K HN 0.270 nan 8.250 nan 0.000 0.491 159 S N 1.733 117.312 115.700 -0.201 0.000 2.528 159 S HA 0.303 4.772 4.470 -0.001 0.000 0.277 159 S C 0.415 174.852 174.600 -0.272 0.000 1.297 159 S CA -0.378 57.631 58.200 -0.319 0.000 1.052 159 S CB 0.801 63.745 63.200 -0.428 0.000 0.917 159 S HN 0.077 nan 8.310 nan 0.000 0.492 160 I N 2.969 123.308 120.570 -0.386 0.000 2.607 160 I HA 0.533 4.702 4.170 -0.001 0.000 0.305 160 I C -0.062 175.868 176.117 -0.311 0.000 0.995 160 I CA -0.697 60.437 61.300 -0.276 0.000 1.148 160 I CB 1.608 39.375 38.000 -0.388 0.000 1.323 160 I HN 0.275 nan 8.210 nan 0.000 0.461 161 V N 5.677 125.520 119.914 -0.120 0.000 2.789 161 V HA 0.475 4.594 4.120 -0.001 0.000 0.311 161 V C -0.358 175.686 176.094 -0.084 0.000 1.073 161 V CA -0.643 61.618 62.300 -0.065 0.000 0.921 161 V CB 2.729 34.630 31.823 0.129 0.000 1.009 161 V HN 0.416 nan 8.190 nan 0.000 0.426 162 L N 3.966 125.113 121.223 -0.126 0.000 2.316 162 L HA 0.503 4.842 4.340 -0.001 0.000 0.280 162 L C 0.163 177.008 176.870 -0.041 0.000 1.006 162 L CA -0.415 54.318 54.840 -0.179 0.000 0.836 162 L CB 1.411 43.213 42.059 -0.429 0.000 1.221 162 L HN 0.603 nan 8.230 nan 0.000 0.418 163 N N 2.524 121.220 118.700 -0.007 0.000 2.671 163 N HA 0.033 4.772 4.740 -0.001 0.000 0.274 163 N C 0.493 176.007 175.510 0.006 0.000 1.188 163 N CA 0.010 53.072 53.050 0.020 0.000 1.065 163 N CB 0.752 39.251 38.487 0.020 0.000 1.415 163 N HN 0.575 nan 8.380 nan 0.000 0.511 164 T N -1.375 113.188 114.554 0.015 0.000 3.284 164 T HA 0.114 4.463 4.350 -0.001 0.000 0.249 164 T C 1.152 175.725 174.700 -0.212 0.000 0.944 164 T CA -0.409 61.634 62.100 -0.096 0.000 0.919 164 T CB 0.215 69.242 68.868 0.266 0.000 1.089 164 T HN 0.116 nan 8.240 nan 0.000 0.576 165 Q N 1.676 121.379 119.800 -0.162 0.000 2.368 165 Q HA -0.087 4.252 4.340 -0.001 0.000 0.210 165 Q C 2.336 178.245 176.000 -0.153 0.000 0.982 165 Q CA 1.636 57.361 55.803 -0.130 0.000 0.884 165 Q CB -0.254 28.441 28.738 -0.073 0.000 0.933 165 Q HN 0.816 nan 8.270 nan 0.000 0.460 166 S N -1.289 114.249 115.700 -0.269 0.000 2.548 166 S HA 0.124 4.593 4.470 -0.001 0.000 0.215 166 S C 0.307 174.903 174.600 -0.007 0.000 0.976 166 S CA -0.446 57.650 58.200 -0.173 0.000 0.908 166 S CB -0.015 63.062 63.200 -0.206 0.000 0.781 166 S HN 0.179 nan 8.310 nan 0.000 0.519 167 F N 2.894 122.845 119.950 0.001 0.000 2.370 167 F HA 0.416 4.943 4.527 -0.001 0.000 0.319 167 F C 1.420 177.185 175.800 -0.058 0.000 1.129 167 F CA -0.996 57.006 58.000 0.002 0.000 1.109 167 F CB 0.898 39.919 39.000 0.035 0.000 1.262 167 F HN 0.035 nan 8.300 nan 0.000 0.534 168 T N -1.918 112.747 114.554 0.184 0.000 2.874 168 T HA 0.217 4.566 4.350 -0.001 0.000 0.281 168 T C 0.711 175.426 174.700 0.024 0.000 0.994 168 T CA -0.484 61.671 62.100 0.092 0.000 1.015 168 T CB 0.700 69.638 68.868 0.118 0.000 1.028 168 T HN 0.403 nan 8.240 nan 0.000 0.523 169 F N 0.088 120.076 119.950 0.063 0.000 2.171 169 F HA 0.021 4.547 4.527 -0.002 0.000 0.300 169 F C 2.708 178.485 175.800 -0.038 0.000 1.090 169 F CA 1.720 59.743 58.000 0.038 0.000 1.293 169 F CB -0.360 38.658 39.000 0.030 0.000 1.013 169 F HN 0.822 nan 8.300 nan 0.000 0.486 170 E N 0.535 120.779 120.200 0.073 0.000 2.051 170 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 170 E C 2.042 178.400 176.600 -0.403 0.000 0.991 170 E CA 1.636 57.926 56.400 -0.183 0.000 0.799 170 E CB -0.119 29.483 29.700 -0.163 0.000 0.748 170 E HN 0.487 nan 8.360 nan 0.000 0.449 171 E N -0.185 119.902 120.200 -0.189 0.000 2.058 171 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 171 E C 2.173 178.745 176.600 -0.047 0.000 0.997 171 E CA 1.548 57.878 56.400 -0.117 0.000 0.801 171 E CB 0.048 29.709 29.700 -0.066 0.000 0.746 171 E HN 0.158 nan 8.360 nan 0.000 0.450 172 V N 1.275 121.207 119.914 0.029 0.000 2.490 172 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 172 V C 2.288 178.450 176.094 0.115 0.000 1.061 172 V CA 1.881 64.257 62.300 0.127 0.000 1.064 172 V CB -0.446 31.444 31.823 0.111 0.000 0.670 172 V HN 0.238 nan 8.190 nan 0.000 0.461 173 E N 0.093 120.306 120.200 0.022 0.000 2.072 173 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 173 E C 1.996 178.652 176.600 0.092 0.000 0.985 173 E CA 1.667 58.086 56.400 0.031 0.000 0.801 173 E CB -0.521 29.149 29.700 -0.050 0.000 0.750 173 E HN 0.702 nan 8.360 nan 0.000 0.452 174 Y N 0.307 120.658 120.300 0.085 0.000 2.145 174 Y HA -0.193 4.356 4.550 -0.001 0.000 0.286 174 Y C 2.321 178.275 175.900 0.090 0.000 1.145 174 Y CA 0.890 59.026 58.100 0.061 0.000 1.148 174 Y CB -0.161 38.308 38.460 0.016 0.000 0.981 174 Y HN 0.026 nan 8.280 nan 0.000 0.507 175 L N -0.838 120.552 121.223 0.279 0.000 2.012 175 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 175 L C 2.319 179.371 176.870 0.303 0.000 1.073 175 L CA 0.971 55.988 54.840 0.296 0.000 0.748 175 L CB -0.870 41.414 42.059 0.375 0.000 0.891 175 L HN 0.097 nan 8.230 nan 0.000 0.431 176 V N 0.260 120.329 119.914 0.258 0.000 2.407 176 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 176 V C 2.604 178.817 176.094 0.198 0.000 1.055 176 V CA 2.111 64.545 62.300 0.223 0.000 1.049 176 V CB -0.627 31.314 31.823 0.197 0.000 0.662 176 V HN 0.495 nan 8.190 nan 0.000 0.455 177 K N 0.538 121.050 120.400 0.186 0.000 2.026 177 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 177 K C 2.185 178.867 176.600 0.136 0.000 1.048 177 K CA 1.909 58.288 56.287 0.153 0.000 0.929 177 K CB -0.727 31.870 32.500 0.162 0.000 0.713 177 K HN 0.429 nan 8.250 nan 0.000 0.439 178 G N 1.360 110.254 108.800 0.156 0.000 2.418 178 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 178 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 178 G C 1.400 176.390 174.900 0.149 0.000 1.158 178 G CA 0.690 45.865 45.100 0.125 0.000 0.771 178 G HN 0.202 nan 8.290 nan 0.000 0.545 179 L N 0.355 121.731 121.223 0.255 0.000 2.056 179 L HA 0.080 4.419 4.340 -0.001 0.000 0.207 179 L C 2.984 180.007 176.870 0.255 0.000 1.078 179 L CA 1.347 56.398 54.840 0.351 0.000 0.749 179 L CB -0.690 41.579 42.059 0.349 0.000 0.901 179 L HN 0.172 nan 8.230 nan 0.000 0.433 180 R N -0.867 119.740 120.500 0.178 0.000 2.061 180 R HA -0.112 4.227 4.340 -0.001 0.000 0.230 180 R C 2.049 178.400 176.300 0.085 0.000 1.140 180 R CA 1.391 57.572 56.100 0.136 0.000 0.940 180 R CB -0.446 29.927 30.300 0.122 0.000 0.839 180 R HN 0.389 nan 8.270 nan 0.000 0.429 181 N N 0.863 119.594 118.700 0.050 0.000 2.084 181 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 181 N C 1.622 177.090 175.510 -0.071 0.000 1.030 181 N CA 1.299 54.348 53.050 -0.001 0.000 0.849 181 N CB -0.143 38.342 38.487 -0.004 0.000 1.012 181 N HN 0.223 nan 8.380 nan 0.000 0.423 182 K N -0.388 119.912 120.400 -0.166 0.000 2.116 182 K HA 0.048 4.368 4.320 -0.001 0.000 0.203 182 K C 0.656 176.920 176.600 -0.560 0.000 1.052 182 K CA 0.853 56.876 56.287 -0.441 0.000 0.952 182 K CB 0.056 32.137 32.500 -0.700 0.000 0.729 182 K HN 0.085 nan 8.250 nan 0.000 0.446 183 F N 1.135 121.133 119.950 0.079 0.000 2.654 183 F HA 0.197 4.724 4.527 -0.001 0.000 0.303 183 F C -0.091 175.750 175.800 0.069 0.000 1.099 183 F CA -0.730 57.316 58.000 0.077 0.000 1.270 183 F CB 0.938 40.001 39.000 0.105 0.000 1.024 183 F HN -0.063 nan 8.300 nan 0.000 0.548 184 Q N 0.355 120.253 119.800 0.163 0.000 2.461 184 Q HA -0.210 4.129 4.340 -0.001 0.000 0.264 184 Q C -0.430 175.654 176.000 0.141 0.000 1.085 184 Q CA 0.705 56.583 55.803 0.124 0.000 1.006 184 Q CB -2.442 26.356 28.738 0.100 0.000 1.437 184 Q HN 0.516 nan 8.270 nan 0.000 0.514 185 L N 1.164 122.494 121.223 0.180 0.000 2.331 185 L HA 0.248 4.588 4.340 -0.001 0.000 0.278 185 L C 1.018 177.953 176.870 0.107 0.000 1.106 185 L CA -0.408 54.517 54.840 0.142 0.000 0.824 185 L CB 0.560 42.720 42.059 0.170 0.000 1.142 185 L HN -0.017 nan 8.230 nan 0.000 0.443 186 N N 3.689 122.436 118.700 0.077 0.000 2.663 186 N HA 0.208 4.947 4.740 -0.001 0.000 0.250 186 N C -0.814 174.757 175.510 0.102 0.000 1.129 186 N CA -0.517 52.598 53.050 0.109 0.000 0.995 186 N CB 0.080 38.632 38.487 0.108 0.000 1.324 186 N HN 0.633 nan 8.380 nan 0.000 0.512 187 C N 2.100 121.475 119.300 0.126 0.000 2.848 187 C HA 0.972 5.431 4.460 -0.001 0.000 0.317 187 C C -0.841 174.283 174.990 0.224 0.000 1.260 187 C CA -1.114 57.929 59.018 0.041 0.000 1.656 187 C CB 0.121 27.828 27.740 -0.055 0.000 2.174 187 C HN 0.606 nan 8.230 nan 0.000 0.479 188 Y N -1.792 118.573 120.300 0.107 0.000 2.750 188 Y HA 0.702 5.251 4.550 -0.001 0.000 0.335 188 Y C -1.060 174.902 175.900 0.102 0.000 1.252 188 Y CA -1.545 56.612 58.100 0.095 0.000 1.064 188 Y CB 0.092 38.591 38.460 0.065 0.000 1.321 188 Y HN 0.593 nan 8.280 nan 0.000 0.451 189 V N 2.376 122.468 119.914 0.297 0.000 2.614 189 V HA 0.360 4.480 4.120 -0.001 0.000 0.291 189 V C -0.052 176.179 176.094 0.227 0.000 1.049 189 V CA -0.284 62.149 62.300 0.222 0.000 1.038 189 V CB 0.772 32.756 31.823 0.268 0.000 0.980 189 V HN 0.727 nan 8.190 nan 0.000 0.481 190 K N 3.606 124.095 120.400 0.149 0.000 2.439 190 K HA 0.649 4.968 4.320 -0.001 0.000 0.260 190 K C -1.436 175.271 176.600 0.178 0.000 1.032 190 K CA -1.022 55.349 56.287 0.140 0.000 0.882 190 K CB 2.302 34.823 32.500 0.035 0.000 1.420 190 K HN 0.299 nan 8.250 nan 0.000 0.455 191 I N 1.525 122.206 120.570 0.185 0.000 2.562 191 I HA 0.335 4.504 4.170 -0.001 0.000 0.301 191 I C -0.661 175.550 176.117 0.157 0.000 1.003 191 I CA -0.523 60.888 61.300 0.184 0.000 1.127 191 I CB 1.663 39.785 38.000 0.204 0.000 1.304 191 I HN 0.618 nan 8.210 nan 0.000 0.446 192 N N 5.522 124.296 118.700 0.123 0.000 2.542 192 N HA 0.086 4.825 4.740 -0.001 0.000 0.288 192 N C -0.776 174.775 175.510 0.069 0.000 1.115 192 N CA -0.282 52.826 53.050 0.096 0.000 0.924 192 N CB 1.303 39.847 38.487 0.096 0.000 1.526 192 N HN 0.393 nan 8.380 nan 0.000 0.515 193 K N 2.532 122.968 120.400 0.060 0.000 3.096 193 K HA -0.214 4.105 4.320 -0.001 0.000 0.266 193 K C -0.139 176.499 176.600 0.063 0.000 1.043 193 K CA 1.139 57.455 56.287 0.047 0.000 0.758 193 K CB -1.978 30.540 32.500 0.030 0.000 1.260 193 K HN 1.000 nan 8.250 nan 0.000 0.481 194 N N -1.599 117.155 118.700 0.089 0.000 2.778 194 N HA -0.248 4.491 4.740 -0.001 0.000 0.249 194 N C -0.361 175.247 175.510 0.163 0.000 1.069 194 N CA 1.631 54.756 53.050 0.125 0.000 0.831 194 N CB -0.378 38.169 38.487 0.100 0.000 1.142 194 N HN 0.451 nan 8.380 nan 0.000 0.573 195 K N 0.139 120.602 120.400 0.106 0.000 2.318 195 K HA 0.470 4.789 4.320 -0.001 0.000 0.249 195 K C -2.706 173.867 176.600 -0.045 0.000 0.942 195 K CA -2.093 54.211 56.287 0.028 0.000 0.808 195 K CB 1.788 34.282 32.500 -0.009 0.000 1.189 195 K HN -0.235 nan 8.250 nan 0.000 0.428 196 P HA 0.064 nan 4.420 nan 0.000 0.268 196 P C -0.870 176.378 177.300 -0.086 0.000 1.204 196 P CA 0.034 62.947 63.100 -0.311 0.000 0.768 196 P CB 0.232 31.475 31.700 -0.762 0.000 0.842 197 I N -0.701 119.877 120.570 0.013 0.000 2.969 197 I HA 0.579 4.748 4.170 -0.001 0.000 0.307 197 I C -0.976 175.180 176.117 0.065 0.000 1.149 197 I CA -1.588 59.745 61.300 0.054 0.000 1.008 197 I CB 2.313 40.364 38.000 0.085 0.000 1.232 197 I HN 0.055 nan 8.210 nan 0.000 0.435 198 I N 3.522 124.119 120.570 0.044 0.000 2.312 198 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 198 I C -1.117 174.951 176.117 -0.081 0.000 1.008 198 I CA -0.633 60.666 61.300 -0.002 0.000 1.226 198 I CB 1.245 39.241 38.000 -0.007 0.000 1.371 198 I HN 0.542 nan 8.210 nan 0.000 0.468 199 Y N 7.998 128.104 120.300 -0.322 0.000 2.326 199 Y HA 0.578 5.128 4.550 -0.001 0.000 0.337 199 Y C -0.554 175.029 175.900 -0.527 0.000 1.023 199 Y CA -0.481 57.321 58.100 -0.497 0.000 1.143 199 Y CB 0.822 38.805 38.460 -0.795 0.000 1.183 199 Y HN 0.373 nan 8.280 nan 0.000 0.485 200 I N 6.291 126.305 120.570 -0.927 0.000 2.354 200 I HA 0.155 4.324 4.170 -0.001 0.000 0.286 200 I C -0.548 174.997 176.117 -0.952 0.000 1.007 200 I CA -0.831 60.030 61.300 -0.733 0.000 1.167 200 I CB 1.226 38.840 38.000 -0.642 0.000 1.320 200 I HN 0.648 nan 8.210 nan 0.000 0.458 201 D N 3.640 123.663 120.400 -0.628 0.000 2.488 201 D HA -0.040 4.599 4.640 -0.001 0.000 0.238 201 D C 1.458 177.611 176.300 -0.245 0.000 1.138 201 D CA 0.370 54.145 54.000 -0.375 0.000 0.873 201 D CB 1.121 41.939 40.800 0.029 0.000 1.183 201 D HN 0.608 nan 8.370 nan 0.000 0.458 202 S N 3.414 119.002 115.700 -0.188 0.000 2.462 202 S HA -0.292 4.177 4.470 -0.001 0.000 0.243 202 S C 1.915 176.521 174.600 0.009 0.000 1.003 202 S CA 0.757 58.906 58.200 -0.086 0.000 0.970 202 S CB -0.397 62.757 63.200 -0.075 0.000 0.762 202 S HN 0.727 nan 8.310 nan 0.000 0.510 203 M N 1.330 120.935 119.600 0.008 0.000 2.460 203 M HA 0.011 4.490 4.480 -0.001 0.000 0.263 203 M C 0.927 177.256 176.300 0.048 0.000 1.071 203 M CA 1.133 56.456 55.300 0.037 0.000 1.096 203 M CB -0.229 32.396 32.600 0.042 0.000 1.408 203 M HN 0.335 nan 8.290 nan 0.000 0.463 204 S N -0.829 114.890 115.700 0.033 0.000 2.540 204 S HA 0.009 4.479 4.470 -0.001 0.000 0.218 204 S C 1.001 175.643 174.600 0.071 0.000 0.977 204 S CA -0.444 57.781 58.200 0.043 0.000 0.918 204 S CB -0.221 62.988 63.200 0.016 0.000 0.806 204 S HN 0.578 nan 8.310 nan 0.000 0.496 205 Y N 3.483 123.763 120.300 -0.034 0.000 2.030 205 Y HA -0.282 4.268 4.550 -0.001 0.000 0.272 205 Y C 1.675 177.620 175.900 0.076 0.000 1.185 205 Y CA 1.639 59.737 58.100 -0.003 0.000 1.120 205 Y CB -0.714 37.711 38.460 -0.057 0.000 0.955 205 Y HN 0.186 nan 8.280 nan 0.000 0.495 206 L N -0.467 120.676 121.223 -0.134 0.000 2.043 206 L HA -0.290 4.049 4.340 -0.001 0.000 0.212 206 L C 2.539 179.344 176.870 -0.108 0.000 1.075 206 L CA 1.759 56.499 54.840 -0.167 0.000 0.752 206 L CB -0.723 41.328 42.059 -0.014 0.000 0.891 206 L HN 0.330 nan 8.230 nan 0.000 0.432 207 I N -1.012 119.535 120.570 -0.038 0.000 2.142 207 I HA -0.334 3.836 4.170 -0.001 0.000 0.240 207 I C 2.542 178.631 176.117 -0.047 0.000 1.078 207 I CA 1.471 62.766 61.300 -0.009 0.000 1.343 207 I CB -0.398 37.633 38.000 0.051 0.000 1.046 207 I HN 0.115 nan 8.210 nan 0.000 0.405 208 F N 1.036 120.865 119.950 -0.202 0.000 2.091 208 F HA -0.334 4.192 4.527 -0.001 0.000 0.299 208 F C 2.573 178.172 175.800 -0.335 0.000 1.103 208 F CA 1.791 59.630 58.000 -0.268 0.000 1.228 208 F CB -0.722 38.118 39.000 -0.266 0.000 0.984 208 F HN 0.052 nan 8.300 nan 0.000 0.477 209 Y N 1.448 121.431 120.300 -0.528 0.000 2.128 209 Y HA -0.276 4.273 4.550 -0.001 0.000 0.284 209 Y C 2.365 178.011 175.900 -0.425 0.000 1.154 209 Y CA 2.258 60.002 58.100 -0.592 0.000 1.149 209 Y CB -0.933 37.086 38.460 -0.736 0.000 0.976 209 Y HN 0.049 nan 8.280 nan 0.000 0.505 210 N N 0.406 118.902 118.700 -0.339 0.000 2.289 210 N HA -0.176 4.563 4.740 -0.001 0.000 0.184 210 N C 1.922 177.231 175.510 -0.337 0.000 1.016 210 N CA 1.532 54.384 53.050 -0.331 0.000 0.872 210 N CB -0.455 37.946 38.487 -0.143 0.000 0.973 210 N HN 0.430 nan 8.380 nan 0.000 0.433 211 L N 0.762 121.777 121.223 -0.347 0.000 2.027 211 L HA -0.035 4.304 4.340 -0.001 0.000 0.206 211 L C 2.152 178.841 176.870 -0.301 0.000 1.074 211 L CA 0.946 55.599 54.840 -0.312 0.000 0.745 211 L CB -0.292 41.519 42.059 -0.413 0.000 0.898 211 L HN 0.180 nan 8.230 nan 0.000 0.433 212 I N -3.667 116.609 120.570 -0.491 0.000 3.728 212 I HA -0.005 4.164 4.170 -0.001 0.000 0.307 212 I C 2.333 178.252 176.117 -0.330 0.000 1.276 212 I CA 0.264 61.355 61.300 -0.348 0.000 1.285 212 I CB -0.079 37.570 38.000 -0.585 0.000 1.038 212 I HN 0.010 nan 8.210 nan 0.000 0.445 213 K N 3.165 123.224 120.400 -0.567 0.000 2.044 213 K HA -0.086 4.233 4.320 -0.001 0.000 0.210 213 K C -0.624 175.697 176.600 -0.465 0.000 1.049 213 K CA 2.241 58.144 56.287 -0.641 0.000 0.927 213 K CB -1.938 30.021 32.500 -0.901 0.000 0.713 213 K HN 0.251 nan 8.250 nan 0.000 0.443 214 P HA -0.112 nan 4.420 nan 0.000 0.226 214 P C 0.177 176.923 177.300 -0.922 0.000 1.146 214 P CA 1.238 63.870 63.100 -0.779 0.000 0.773 214 P CB -0.070 31.009 31.700 -1.036 0.000 0.772 215 Y N -2.552 117.664 120.300 -0.141 0.000 2.423 215 Y HA 0.196 4.745 4.550 -0.001 0.000 0.257 215 Y C 0.817 176.606 175.900 -0.186 0.000 1.087 215 Y CA -0.977 57.065 58.100 -0.097 0.000 1.258 215 Y CB -0.654 37.796 38.460 -0.015 0.000 1.237 215 Y HN -0.241 nan 8.280 nan 0.000 0.517 216 L N 2.170 123.331 121.223 -0.104 0.000 2.416 216 L HA 0.253 4.593 4.340 -0.001 0.000 0.272 216 L C 0.222 176.978 176.870 -0.191 0.000 1.161 216 L CA -1.373 53.368 54.840 -0.163 0.000 0.845 216 L CB -0.653 41.341 42.059 -0.109 0.000 1.119 216 L HN 0.198 nan 8.230 nan 0.000 0.464 217 I N 0.151 120.562 120.570 -0.266 0.000 2.823 217 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 217 I C -1.656 174.372 176.117 -0.147 0.000 1.091 217 I CA -1.702 59.445 61.300 -0.254 0.000 1.365 217 I CB 0.369 38.145 38.000 -0.373 0.000 1.427 217 I HN 0.370 nan 8.210 nan 0.000 0.583 218 P HA -0.220 nan 4.420 nan 0.000 0.214 218 P C 0.867 178.162 177.300 -0.009 0.000 1.163 218 P CA 1.490 64.565 63.100 -0.042 0.000 0.889 218 P CB -0.143 31.538 31.700 -0.032 0.000 0.790 219 Q N -1.340 118.451 119.800 -0.014 0.000 2.518 219 Q HA -0.008 4.331 4.340 -0.001 0.000 0.217 219 Q C 1.193 177.256 176.000 0.105 0.000 0.974 219 Q CA 0.878 56.705 55.803 0.040 0.000 0.971 219 Q CB -0.680 28.063 28.738 0.008 0.000 0.988 219 Q HN 0.300 nan 8.270 nan 0.000 0.536 220 M N -1.130 118.479 119.600 0.016 0.000 2.231 220 M HA 0.265 4.744 4.480 -0.001 0.000 0.347 220 M C 1.121 177.318 176.300 -0.171 0.000 0.901 220 M CA 0.197 55.428 55.300 -0.115 0.000 1.064 220 M CB 0.492 32.910 32.600 -0.303 0.000 1.861 220 M HN 0.104 nan 8.290 nan 0.000 0.638 221 M N -0.003 119.585 119.600 -0.020 0.000 2.267 221 M HA -0.159 4.321 4.480 -0.001 0.000 0.263 221 M C 1.598 177.904 176.300 0.009 0.000 1.063 221 M CA 1.799 57.110 55.300 0.019 0.000 1.090 221 M CB -0.616 32.018 32.600 0.056 0.000 1.392 221 M HN 0.520 nan 8.290 nan 0.000 0.422 222 Y N -1.354 118.965 120.300 0.031 0.000 2.465 222 Y HA -0.094 4.455 4.550 -0.001 0.000 0.289 222 Y C 1.581 177.521 175.900 0.066 0.000 1.150 222 Y CA 1.168 59.290 58.100 0.037 0.000 1.293 222 Y CB -1.062 37.409 38.460 0.018 0.000 0.977 222 Y HN 0.143 nan 8.280 nan 0.000 0.556 223 K N 0.773 120.750 120.400 -0.706 0.000 2.365 223 K HA 0.097 4.417 4.320 -0.001 0.000 0.199 223 K C 0.381 176.992 176.600 0.019 0.000 1.045 223 K CA 0.206 56.234 56.287 -0.432 0.000 0.962 223 K CB -0.036 32.129 32.500 -0.559 0.000 0.759 223 K HN 0.330 nan 8.250 nan 0.000 0.469 224 L N 1.520 122.800 121.223 0.095 0.000 2.439 224 L HA 0.182 4.521 4.340 -0.001 0.000 0.261 224 L C -2.024 174.847 176.870 0.001 0.000 1.153 224 L CA -2.153 52.777 54.840 0.151 0.000 0.808 224 L CB 0.044 42.218 42.059 0.192 0.000 1.126 224 L HN -0.136 nan 8.230 nan 0.000 0.460 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 62.955 63.100 -0.242 0.000 0.800 225 P CB 0.000 31.406 31.700 -0.491 0.000 0.726