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 1w4r_1_A DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYSSSFCT DATA SEQUENCE HDRNTMEALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.287 176.300 -0.021 0.000 0.893 18 R CA 0.000 56.102 56.100 0.003 0.000 0.921 18 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 19 G N 1.031 109.810 108.800 -0.035 0.000 2.507 19 G HA2 0.502 4.462 3.960 -0.000 0.000 0.271 19 G HA3 0.502 4.462 3.960 -0.000 0.000 0.271 19 G C -0.626 174.243 174.900 -0.051 0.000 1.189 19 G CA 0.069 45.134 45.100 -0.058 0.000 0.859 19 G HN 0.490 nan 8.290 nan 0.000 0.542 20 Q N -1.039 118.722 119.800 -0.066 0.000 2.702 20 Q HA 0.530 4.870 4.340 -0.000 0.000 0.289 20 Q C -1.821 174.146 176.000 -0.054 0.000 0.923 20 Q CA -0.937 54.837 55.803 -0.048 0.000 0.787 20 Q CB 1.274 29.993 28.738 -0.032 0.000 1.476 20 Q HN 0.436 nan 8.270 nan 0.000 0.402 21 I N 1.240 121.790 120.570 -0.034 0.000 2.433 21 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 21 I C -0.784 175.325 176.117 -0.013 0.000 1.001 21 I CA -0.688 60.597 61.300 -0.025 0.000 1.119 21 I CB 2.102 40.092 38.000 -0.016 0.000 1.289 21 I HN 0.517 nan 8.210 nan 0.000 0.438 22 Q N 5.157 124.951 119.800 -0.009 0.000 2.340 22 Q HA 0.675 5.015 4.340 -0.000 0.000 0.268 22 Q C -1.350 174.651 176.000 0.001 0.000 1.031 22 Q CA -0.848 54.956 55.803 0.002 0.000 0.804 22 Q CB 3.413 32.160 28.738 0.014 0.000 1.286 22 Q HN 0.390 nan 8.270 nan 0.000 0.448 23 V N 3.577 123.490 119.914 -0.002 0.000 2.540 23 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 23 V C -0.530 175.559 176.094 -0.009 0.000 1.035 23 V CA -0.654 61.641 62.300 -0.008 0.000 0.873 23 V CB 1.720 33.536 31.823 -0.012 0.000 0.992 23 V HN 0.665 nan 8.190 nan 0.000 0.428 24 I N 5.820 126.382 120.570 -0.014 0.000 2.390 24 I HA 0.430 4.600 4.170 -0.000 0.000 0.283 24 I C -0.320 175.776 176.117 -0.034 0.000 1.016 24 I CA -0.045 61.245 61.300 -0.017 0.000 1.151 24 I CB 1.062 39.057 38.000 -0.009 0.000 1.293 24 I HN 0.371 nan 8.210 nan 0.000 0.458 25 L N 5.162 126.363 121.223 -0.036 0.000 2.400 25 L HA 0.970 5.310 4.340 -0.000 0.000 0.264 25 L C 0.598 177.436 176.870 -0.052 0.000 1.061 25 L CA -0.620 54.191 54.840 -0.049 0.000 0.799 25 L CB 1.670 43.705 42.059 -0.040 0.000 1.240 25 L HN 0.730 nan 8.230 nan 0.000 0.461 26 G N 0.009 108.771 108.800 -0.064 0.000 2.339 26 G HA2 0.230 4.190 3.960 -0.000 0.000 0.302 26 G HA3 0.230 4.190 3.960 -0.000 0.000 0.302 26 G C -3.266 171.587 174.900 -0.079 0.000 1.425 26 G CA -0.711 44.348 45.100 -0.068 0.000 0.899 26 G HN 0.318 nan 8.290 nan 0.000 0.619 27 P HA 0.369 nan 4.420 nan 0.000 0.289 27 P C 0.379 177.598 177.300 -0.136 0.000 1.299 27 P CA -0.445 62.610 63.100 -0.075 0.000 0.766 27 P CB 0.614 32.289 31.700 -0.042 0.000 1.226 28 M N -0.987 118.470 119.600 -0.239 0.000 2.232 28 M HA 0.089 4.569 4.480 -0.000 0.000 0.321 28 M C 0.193 176.254 176.300 -0.399 0.000 1.101 28 M CA 0.699 55.658 55.300 -0.569 0.000 1.181 28 M CB -0.723 31.211 32.600 -1.110 0.000 1.432 28 M HN 0.313 nan 8.290 nan 0.000 0.457 29 F N -1.376 118.581 119.950 0.011 0.000 2.884 29 F HA -0.267 4.260 4.527 -0.000 0.000 0.294 29 F C 1.453 177.258 175.800 0.009 0.000 0.723 29 F CA 0.812 58.823 58.000 0.019 0.000 1.294 29 F CB -2.822 36.197 39.000 0.031 0.000 1.551 29 F HN 0.692 nan 8.300 nan 0.000 0.363 30 S N -0.930 114.817 115.700 0.077 0.000 2.556 30 S HA 0.507 4.977 4.470 -0.000 0.000 0.216 30 S C 1.679 176.302 174.600 0.037 0.000 0.970 30 S CA 0.530 58.760 58.200 0.050 0.000 0.912 30 S CB 0.750 63.950 63.200 0.001 0.000 0.790 30 S HN 1.839 nan 8.310 nan 0.000 0.504 31 G N 2.037 110.862 108.800 0.041 0.000 2.160 31 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 31 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 31 G C 0.640 175.550 174.900 0.016 0.000 1.022 31 G CA 0.432 45.553 45.100 0.036 0.000 0.741 31 G HN 0.521 nan 8.290 nan 0.000 0.508 32 K N 0.190 120.587 120.400 -0.005 0.000 2.063 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 32 K C 2.632 179.234 176.600 0.002 0.000 1.048 32 K CA 1.720 57.999 56.287 -0.013 0.000 0.928 32 K CB -0.250 32.224 32.500 -0.042 0.000 0.713 32 K HN 0.379 nan 8.250 nan 0.000 0.442 33 S N 0.557 116.260 115.700 0.004 0.000 2.382 33 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 33 S C 2.022 176.647 174.600 0.041 0.000 1.027 33 S CA 1.599 59.812 58.200 0.021 0.000 0.991 33 S CB -0.309 62.900 63.200 0.015 0.000 0.823 33 S HN 0.341 nan 8.310 nan 0.000 0.469 34 T N 1.657 116.236 114.554 0.040 0.000 2.777 34 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 34 T C 1.887 176.614 174.700 0.044 0.000 1.040 34 T CA 1.543 63.671 62.100 0.047 0.000 1.141 34 T CB -0.314 68.581 68.868 0.044 0.000 0.868 34 T HN 0.417 nan 8.240 nan 0.000 0.444 35 E N 1.214 121.435 120.200 0.034 0.000 2.077 35 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 35 E C 2.015 178.640 176.600 0.042 0.000 0.989 35 E CA 0.766 57.185 56.400 0.032 0.000 0.800 35 E CB -0.619 29.093 29.700 0.021 0.000 0.746 35 E HN 0.353 nan 8.360 nan 0.000 0.452 36 L N -0.180 121.069 121.223 0.044 0.000 2.012 36 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 36 L C 2.091 179.007 176.870 0.077 0.000 1.073 36 L CA 1.979 56.852 54.840 0.056 0.000 0.748 36 L CB -0.508 41.582 42.059 0.052 0.000 0.891 36 L HN 0.214 nan 8.230 nan 0.000 0.431 37 M N -0.786 118.862 119.600 0.081 0.000 2.229 37 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 37 M C 2.411 178.763 176.300 0.087 0.000 1.063 37 M CA 1.380 56.738 55.300 0.096 0.000 1.114 37 M CB -1.324 31.339 32.600 0.105 0.000 1.387 37 M HN 0.367 nan 8.290 nan 0.000 0.420 38 R N 0.369 120.910 120.500 0.067 0.000 2.083 38 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 38 R C 2.288 178.621 176.300 0.054 0.000 1.137 38 R CA 1.596 57.727 56.100 0.052 0.000 0.951 38 R CB -0.007 30.314 30.300 0.034 0.000 0.851 38 R HN 0.317 nan 8.270 nan 0.000 0.434 39 R N -0.309 120.233 120.500 0.070 0.000 2.066 39 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 39 R C 2.330 178.747 176.300 0.195 0.000 1.131 39 R CA 1.543 57.703 56.100 0.101 0.000 0.955 39 R CB -0.350 30.023 30.300 0.120 0.000 0.851 39 R HN 0.114 nan 8.270 nan 0.000 0.432 40 V N 1.192 121.216 119.914 0.183 0.000 2.343 40 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 40 V C 2.286 178.506 176.094 0.210 0.000 1.051 40 V CA 1.689 64.121 62.300 0.219 0.000 1.036 40 V CB -0.505 31.395 31.823 0.128 0.000 0.654 40 V HN 0.300 nan 8.190 nan 0.000 0.451 41 R N -0.301 120.281 120.500 0.136 0.000 2.120 41 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 41 R C 2.514 178.862 176.300 0.081 0.000 1.123 41 R CA 1.151 57.319 56.100 0.113 0.000 0.975 41 R CB -0.309 30.050 30.300 0.099 0.000 0.866 41 R HN 0.489 nan 8.270 nan 0.000 0.446 42 R N -0.298 120.212 120.500 0.017 0.000 2.091 42 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 42 R C 1.892 178.105 176.300 -0.145 0.000 1.136 42 R CA 1.591 57.623 56.100 -0.114 0.000 0.959 42 R CB -0.266 29.877 30.300 -0.263 0.000 0.856 42 R HN 0.163 nan 8.270 nan 0.000 0.437 43 F N 0.557 120.511 119.950 0.007 0.000 2.163 43 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 43 F C 2.753 178.654 175.800 0.167 0.000 1.094 43 F CA 1.176 59.190 58.000 0.022 0.000 1.290 43 F CB -0.448 38.445 39.000 -0.178 0.000 1.017 43 F HN 0.063 nan 8.300 nan 0.000 0.483 44 Q N 0.368 120.335 119.800 0.279 0.000 2.096 44 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 44 Q C 2.184 178.276 176.000 0.152 0.000 0.982 44 Q CA 1.739 57.660 55.803 0.196 0.000 0.850 44 Q CB -0.376 28.440 28.738 0.131 0.000 0.901 44 Q HN 0.410 nan 8.270 nan 0.000 0.422 45 I N 0.397 121.041 120.570 0.123 0.000 2.614 45 I HA -0.091 4.079 4.170 -0.000 0.000 0.258 45 I C 1.457 177.626 176.117 0.087 0.000 1.189 45 I CA 1.081 62.434 61.300 0.088 0.000 1.462 45 I CB -0.169 37.870 38.000 0.064 0.000 1.092 45 I HN 0.235 nan 8.210 nan 0.000 0.442 46 A N -0.482 122.418 122.820 0.133 0.000 2.337 46 A HA 0.160 4.480 4.320 -0.000 0.000 0.227 46 A C 0.845 178.495 177.584 0.110 0.000 1.259 46 A CA 0.045 52.164 52.037 0.137 0.000 0.870 46 A CB -0.246 18.874 19.000 0.201 0.000 0.927 46 A HN 0.484 nan 8.150 nan 0.000 0.497 47 Q N -2.803 117.061 119.800 0.107 0.000 2.466 47 Q HA -0.206 4.134 4.340 -0.000 0.000 0.248 47 Q C -0.950 175.045 176.000 -0.010 0.000 0.791 47 Q CA 0.893 56.713 55.803 0.029 0.000 1.225 47 Q CB -2.896 25.819 28.738 -0.038 0.000 1.418 47 Q HN 0.737 nan 8.270 nan 0.000 0.662 48 Y N 1.319 121.669 120.300 0.083 0.000 2.411 48 Y HA 0.141 4.691 4.550 0.000 0.000 0.333 48 Y C 1.274 177.196 175.900 0.038 0.000 1.186 48 Y CA 0.189 58.333 58.100 0.073 0.000 1.381 48 Y CB 0.608 39.145 38.460 0.128 0.000 1.273 48 Y HN -0.259 nan 8.280 nan 0.000 0.546 49 K N 2.868 123.362 120.400 0.157 0.000 2.339 49 K HA 0.278 4.598 4.320 -0.000 0.000 0.286 49 K C -0.804 175.842 176.600 0.078 0.000 1.050 49 K CA -0.076 56.261 56.287 0.083 0.000 0.956 49 K CB 0.471 32.995 32.500 0.039 0.000 0.990 49 K HN 0.590 nan 8.250 nan 0.000 0.475 50 C N 3.232 122.560 119.300 0.047 0.000 2.561 50 C HA 0.619 5.079 4.460 -0.000 0.000 0.319 50 C C -0.527 174.460 174.990 -0.006 0.000 1.198 50 C CA -1.016 58.015 59.018 0.021 0.000 1.665 50 C CB 1.144 28.910 27.740 0.043 0.000 2.258 50 C HN 0.759 nan 8.230 nan 0.000 0.493 51 L N 2.892 124.110 121.223 -0.009 0.000 2.408 51 L HA 0.886 5.226 4.340 -0.000 0.000 0.268 51 L C -1.049 175.823 176.870 0.004 0.000 0.986 51 L CA -0.114 54.716 54.840 -0.017 0.000 0.820 51 L CB 1.750 43.811 42.059 0.004 0.000 1.303 51 L HN 0.516 nan 8.230 nan 0.000 0.411 52 V N 5.971 125.883 119.914 -0.003 0.000 2.555 52 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 52 V C -0.163 176.044 176.094 0.188 0.000 1.038 52 V CA -0.414 61.947 62.300 0.101 0.000 0.887 52 V CB 1.794 33.733 31.823 0.193 0.000 0.991 52 V HN 0.647 nan 8.190 nan 0.000 0.434 53 I N 4.410 125.093 120.570 0.189 0.000 2.433 53 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 53 I C -0.110 176.149 176.117 0.236 0.000 1.001 53 I CA -0.548 60.855 61.300 0.171 0.000 1.119 53 I CB 1.761 39.705 38.000 -0.094 0.000 1.289 53 I HN 0.461 nan 8.210 nan 0.000 0.438 54 K N 4.139 124.711 120.400 0.287 0.000 2.328 54 K HA 0.364 4.684 4.320 -0.000 0.000 0.246 54 K C -1.234 175.570 176.600 0.340 0.000 0.955 54 K CA -1.022 55.370 56.287 0.175 0.000 0.817 54 K CB 2.497 34.845 32.500 -0.253 0.000 1.208 54 K HN 0.354 nan 8.250 nan 0.000 0.432 55 Y N 1.544 121.935 120.300 0.153 0.000 2.496 55 Y HA 0.053 4.603 4.550 -0.000 0.000 0.334 55 Y C 0.941 176.779 175.900 -0.102 0.000 1.080 55 Y CA -0.093 57.980 58.100 -0.045 0.000 1.355 55 Y CB 0.658 38.974 38.460 -0.240 0.000 1.193 55 Y HN 0.800 nan 8.280 nan 0.000 0.523 56 A N 5.741 128.319 122.820 -0.403 0.000 1.972 56 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 56 A C 1.996 179.251 177.584 -0.550 0.000 1.169 56 A CA 1.593 53.410 52.037 -0.365 0.000 0.635 56 A CB -0.298 18.565 19.000 -0.229 0.000 0.810 56 A HN 0.838 nan 8.150 nan 0.000 0.446 57 K N -0.293 119.476 120.400 -1.051 0.000 2.432 57 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 57 K C -0.073 176.214 176.600 -0.523 0.000 1.038 57 K CA 0.435 56.253 56.287 -0.783 0.000 0.986 57 K CB 0.130 32.108 32.500 -0.871 0.000 0.782 57 K HN 0.275 nan 8.250 nan 0.000 0.485 58 D N 1.435 121.554 120.400 -0.468 0.000 2.453 58 D HA -0.006 4.634 4.640 -0.000 0.000 0.223 58 D C 0.272 176.470 176.300 -0.170 0.000 1.183 58 D CA 0.115 54.000 54.000 -0.192 0.000 0.933 58 D CB 0.835 41.617 40.800 -0.028 0.000 1.038 58 D HN 0.129 nan 8.370 nan 0.000 0.513 59 T N 0.276 114.738 114.554 -0.154 0.000 3.188 59 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 59 T C 0.994 175.618 174.700 -0.127 0.000 1.077 59 T CA -0.443 61.566 62.100 -0.153 0.000 0.967 59 T CB 0.083 68.866 68.868 -0.143 0.000 1.006 59 T HN 0.134 nan 8.240 nan 0.000 0.552 60 R N 0.340 120.802 120.500 -0.064 0.000 2.623 60 R HA 0.186 4.526 4.340 -0.000 0.000 0.271 60 R C 0.452 176.750 176.300 -0.003 0.000 1.043 60 R CA -0.247 55.858 56.100 0.009 0.000 1.083 60 R CB 0.262 30.599 30.300 0.061 0.000 0.974 60 R HN 0.208 nan 8.270 nan 0.000 0.436 61 Y N 0.963 121.267 120.300 0.008 0.000 2.207 61 Y HA -0.299 4.251 4.550 -0.000 0.000 0.287 61 Y C 2.609 178.518 175.900 0.014 0.000 1.156 61 Y CA 2.318 60.425 58.100 0.011 0.000 1.182 61 Y CB -0.010 38.462 38.460 0.019 0.000 0.979 61 Y HN 0.676 nan 8.280 nan 0.000 0.521 62 S N -2.447 113.363 115.700 0.183 0.000 2.474 62 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 62 S C 1.770 176.411 174.600 0.068 0.000 0.997 62 S CA 1.176 59.452 58.200 0.127 0.000 0.949 62 S CB -0.304 62.975 63.200 0.130 0.000 0.766 62 S HN 0.230 nan 8.310 nan 0.000 0.517 63 S N 1.555 117.269 115.700 0.023 0.000 2.556 63 S HA 0.251 4.721 4.470 -0.000 0.000 0.216 63 S C 0.810 175.327 174.600 -0.140 0.000 0.970 63 S CA 0.059 58.231 58.200 -0.047 0.000 0.912 63 S CB 0.082 63.250 63.200 -0.053 0.000 0.790 63 S HN 0.782 nan 8.310 nan 0.000 0.504 64 S N 1.210 116.847 115.700 -0.106 0.000 2.592 64 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 64 S C -0.137 174.404 174.600 -0.098 0.000 1.326 64 S CA -0.593 57.514 58.200 -0.156 0.000 1.024 64 S CB -0.051 63.096 63.200 -0.088 0.000 0.921 64 S HN 0.115 nan 8.310 nan 0.000 0.527 65 F N 1.349 121.313 119.950 0.022 0.000 2.607 65 F HA 0.184 4.711 4.527 0.000 0.000 0.374 65 F C 1.559 177.386 175.800 0.046 0.000 1.104 65 F CA -0.999 57.022 58.000 0.035 0.000 1.296 65 F CB -0.363 38.652 39.000 0.024 0.000 1.085 65 F HN 0.903 nan 8.300 nan 0.000 0.584 66 C N 1.786 121.245 119.300 0.265 0.000 2.595 66 C HA 0.342 4.802 4.460 -0.000 0.000 0.384 66 C C 1.811 176.902 174.990 0.169 0.000 1.289 66 C CA 0.027 59.156 59.018 0.186 0.000 2.372 66 C CB 0.562 28.398 27.740 0.160 0.000 2.593 66 C HN 1.020 nan 8.230 nan 0.000 0.639 67 T N -1.693 112.944 114.554 0.138 0.000 2.788 67 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 67 T C 1.702 176.463 174.700 0.102 0.000 1.044 67 T CA 2.068 64.232 62.100 0.107 0.000 1.139 67 T CB -0.868 68.059 68.868 0.098 0.000 0.867 67 T HN 0.922 nan 8.240 nan 0.000 0.454 68 H N 1.422 120.519 119.070 0.045 0.000 2.423 68 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 68 H C 1.398 176.741 175.328 0.024 0.000 1.075 68 H CA 1.623 57.690 56.048 0.033 0.000 1.342 68 H CB -0.069 29.715 29.762 0.036 0.000 1.395 68 H HN 0.382 nan 8.280 nan 0.000 0.530 69 D N 0.366 120.792 120.400 0.043 0.000 2.123 69 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 69 D C 2.409 178.635 176.300 -0.123 0.000 0.976 69 D CA 0.435 54.419 54.000 -0.026 0.000 0.831 69 D CB -0.194 40.648 40.800 0.071 0.000 0.974 69 D HN 0.328 nan 8.370 nan 0.000 0.469 70 R N 0.563 121.001 120.500 -0.104 0.000 2.117 70 R HA -0.076 4.264 4.340 -0.000 0.000 0.243 70 R C 1.593 177.815 176.300 -0.130 0.000 1.143 70 R CA 0.977 56.990 56.100 -0.146 0.000 0.968 70 R CB -0.091 30.168 30.300 -0.068 0.000 0.863 70 R HN 0.180 nan 8.270 nan 0.000 0.444 71 N N -0.611 118.012 118.700 -0.127 0.000 2.463 71 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 71 N C 1.293 176.705 175.510 -0.164 0.000 1.078 71 N CA 1.486 54.458 53.050 -0.130 0.000 0.902 71 N CB 0.433 38.850 38.487 -0.116 0.000 0.970 71 N HN 0.384 nan 8.380 nan 0.000 0.451 72 T N -3.066 111.366 114.554 -0.203 0.000 2.975 72 T HA 0.310 4.660 4.350 -0.000 0.000 0.257 72 T C 0.787 175.427 174.700 -0.101 0.000 1.003 72 T CA -0.241 61.758 62.100 -0.168 0.000 0.932 72 T CB 0.379 69.100 68.868 -0.244 0.000 1.087 72 T HN 0.030 nan 8.240 nan 0.000 0.512 73 M N -0.278 119.255 119.600 -0.113 0.000 2.664 73 M HA 0.651 5.131 4.480 -0.000 0.000 0.279 73 M C -1.517 174.701 176.300 -0.138 0.000 1.275 73 M CA -1.008 54.235 55.300 -0.095 0.000 0.829 73 M CB 1.769 34.326 32.600 -0.072 0.000 1.727 73 M HN -0.264 nan 8.290 nan 0.000 0.459 74 E N 1.015 121.144 120.200 -0.118 0.000 2.344 74 E HA 0.492 4.842 4.350 -0.000 0.000 0.270 74 E C -0.842 175.606 176.600 -0.253 0.000 1.021 74 E CA -0.174 56.137 56.400 -0.148 0.000 0.887 74 E CB 1.216 30.864 29.700 -0.086 0.000 0.997 74 E HN 0.640 nan 8.360 nan 0.000 0.429 75 A N 4.828 127.401 122.820 -0.412 0.000 2.357 75 A HA 0.560 4.880 4.320 -0.000 0.000 0.295 75 A C -1.000 176.299 177.584 -0.475 0.000 1.121 75 A CA -0.571 50.938 52.037 -0.879 0.000 0.742 75 A CB 0.570 18.475 19.000 -1.824 0.000 1.181 75 A HN 0.529 nan 8.150 nan 0.000 0.454 76 L N 4.282 125.494 121.223 -0.018 0.000 2.410 76 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 76 L C -2.463 174.592 176.870 0.309 0.000 0.983 76 L CA -2.118 52.814 54.840 0.153 0.000 0.822 76 L CB 3.238 45.333 42.059 0.060 0.000 1.285 76 L HN 0.489 nan 8.230 nan 0.000 0.409 77 P HA 0.435 nan 4.420 nan 0.000 0.278 77 P C -1.221 176.161 177.300 0.136 0.000 1.238 77 P CA -0.222 62.979 63.100 0.168 0.000 0.794 77 P CB 1.978 33.726 31.700 0.080 0.000 0.955 78 A N 1.393 124.327 122.820 0.190 0.000 2.612 78 A HA 0.492 4.812 4.320 -0.000 0.000 0.293 78 A C 0.577 178.354 177.584 0.322 0.000 1.075 78 A CA -0.336 51.833 52.037 0.221 0.000 0.680 78 A CB 0.386 19.509 19.000 0.204 0.000 1.279 78 A HN 0.651 nan 8.150 nan 0.000 0.411 79 C N -0.668 118.777 119.300 0.242 0.000 3.230 79 C HA 0.702 5.162 4.460 -0.000 0.000 0.300 79 C C -0.049 175.144 174.990 0.339 0.000 1.292 79 C CA -0.236 58.928 59.018 0.245 0.000 1.707 79 C CB -1.165 26.619 27.740 0.074 0.000 2.181 79 C HN 0.668 nan 8.230 nan 0.000 0.655 80 L N 0.920 122.343 121.223 0.333 0.000 2.436 80 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 80 L C 0.552 177.494 176.870 0.119 0.000 0.974 80 L CA -0.602 54.403 54.840 0.275 0.000 0.826 80 L CB 1.654 43.800 42.059 0.146 0.000 1.291 80 L HN 0.164 nan 8.230 nan 0.000 0.406 81 L N 2.743 123.924 121.223 -0.071 0.000 2.131 81 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 81 L C 2.326 179.080 176.870 -0.193 0.000 1.092 81 L CA 1.039 55.577 54.840 -0.503 0.000 0.759 81 L CB -0.383 41.035 42.059 -1.069 0.000 0.903 81 L HN 0.746 nan 8.230 nan 0.000 0.435 82 R N 0.419 120.931 120.500 0.020 0.000 2.139 82 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 82 R C 1.598 177.943 176.300 0.076 0.000 1.145 82 R CA 1.861 58.025 56.100 0.106 0.000 0.976 82 R CB -0.176 30.181 30.300 0.095 0.000 0.866 82 R HN 0.346 nan 8.270 nan 0.000 0.449 83 D N -0.226 120.203 120.400 0.047 0.000 2.264 83 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 83 D C 1.336 177.660 176.300 0.039 0.000 0.966 83 D CA 1.293 55.320 54.000 0.045 0.000 0.864 83 D CB 0.310 41.139 40.800 0.050 0.000 0.933 83 D HN 0.330 nan 8.370 nan 0.000 0.499 84 V N -2.877 117.054 119.914 0.027 0.000 3.121 84 V HA 0.546 4.666 4.120 -0.000 0.000 0.344 84 V C 1.702 177.869 176.094 0.121 0.000 1.390 84 V CA 0.158 62.483 62.300 0.042 0.000 1.177 84 V CB 0.143 31.964 31.823 -0.004 0.000 1.163 84 V HN -0.033 nan 8.190 nan 0.000 0.484 85 A N 0.525 123.443 122.820 0.162 0.000 1.933 85 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 85 A C 2.177 179.819 177.584 0.096 0.000 1.175 85 A CA 2.190 54.350 52.037 0.205 0.000 0.628 85 A CB -0.348 18.750 19.000 0.162 0.000 0.814 85 A HN 0.675 nan 8.150 nan 0.000 0.444 86 Q N -0.386 119.451 119.800 0.063 0.000 2.046 86 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 86 Q C 1.822 177.838 176.000 0.028 0.000 0.975 86 Q CA 1.948 57.771 55.803 0.033 0.000 0.836 86 Q CB -0.141 28.612 28.738 0.025 0.000 0.896 86 Q HN 0.697 nan 8.270 nan 0.000 0.428 87 E N 0.502 120.724 120.200 0.036 0.000 2.085 87 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 87 E C 1.821 178.441 176.600 0.033 0.000 0.994 87 E CA 1.416 57.833 56.400 0.027 0.000 0.801 87 E CB -0.285 29.430 29.700 0.024 0.000 0.743 87 E HN 0.506 nan 8.360 nan 0.000 0.453 88 A N 0.514 123.375 122.820 0.069 0.000 1.969 88 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 88 A C 2.104 179.684 177.584 -0.006 0.000 1.169 88 A CA 0.881 52.961 52.037 0.071 0.000 0.635 88 A CB -0.512 18.609 19.000 0.200 0.000 0.810 88 A HN 0.191 nan 8.150 nan 0.000 0.445 89 L N -0.860 120.355 121.223 -0.013 0.000 2.275 89 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 89 L C 2.416 179.271 176.870 -0.026 0.000 1.119 89 L CA 0.798 55.615 54.840 -0.038 0.000 0.790 89 L CB -0.305 41.735 42.059 -0.031 0.000 0.919 89 L HN 0.499 nan 8.230 nan 0.000 0.443 90 G N -0.547 108.245 108.800 -0.012 0.000 2.985 90 G HA2 0.185 4.145 3.960 -0.000 0.000 0.209 90 G HA3 0.185 4.145 3.960 -0.000 0.000 0.209 90 G C 0.409 175.305 174.900 -0.007 0.000 1.165 90 G CA 0.549 45.643 45.100 -0.010 0.000 0.776 90 G HN 0.191 nan 8.290 nan 0.000 0.541 91 V N -4.130 115.779 119.914 -0.009 0.000 3.113 91 V HA 0.880 5.000 4.120 -0.000 0.000 0.316 91 V C 0.758 176.849 176.094 -0.006 0.000 1.125 91 V CA -0.255 62.044 62.300 -0.001 0.000 1.026 91 V CB 1.510 33.333 31.823 -0.001 0.000 1.080 91 V HN 0.065 nan 8.190 nan 0.000 0.444 92 A N 1.388 124.219 122.820 0.019 0.000 2.063 92 A HA 0.638 4.957 4.320 -0.000 0.000 0.211 92 A C 0.676 178.190 177.584 -0.118 0.000 1.177 92 A CA 0.757 52.803 52.037 0.015 0.000 0.759 92 A CB 0.075 19.197 19.000 0.204 0.000 0.857 92 A HN 1.119 nan 8.150 nan 0.000 0.468 93 V N 1.015 120.846 119.914 -0.138 0.000 2.577 93 V HA 0.459 4.579 4.120 -0.000 0.000 0.303 93 V C -1.145 174.876 176.094 -0.122 0.000 1.042 93 V CA -0.307 61.839 62.300 -0.258 0.000 0.872 93 V CB 1.525 33.094 31.823 -0.424 0.000 0.998 93 V HN 0.324 nan 8.190 nan 0.000 0.423 94 I N 3.690 124.200 120.570 -0.100 0.000 2.418 94 I HA 0.700 4.870 4.170 -0.000 0.000 0.287 94 I C 0.607 176.724 176.117 -0.001 0.000 1.008 94 I CA -0.332 60.963 61.300 -0.009 0.000 1.104 94 I CB 2.069 40.107 38.000 0.064 0.000 1.264 94 I HN 0.713 nan 8.210 nan 0.000 0.438 95 G N 6.828 115.642 108.800 0.023 0.000 2.379 95 G HA2 0.805 4.764 3.960 -0.000 0.000 0.327 95 G HA3 0.805 4.764 3.960 -0.000 0.000 0.327 95 G C -0.850 174.073 174.900 0.040 0.000 1.145 95 G CA -0.447 44.675 45.100 0.037 0.000 0.905 95 G HN 0.492 nan 8.290 nan 0.000 0.466 96 I N 1.532 122.114 120.570 0.020 0.000 2.447 96 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 96 I C -1.107 175.038 176.117 0.047 0.000 1.023 96 I CA -0.732 60.561 61.300 -0.012 0.000 1.083 96 I CB 2.276 40.208 38.000 -0.113 0.000 1.245 96 I HN 0.349 nan 8.210 nan 0.000 0.434 97 D N 5.583 126.043 120.400 0.100 0.000 2.175 97 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 97 D C -0.159 176.232 176.300 0.152 0.000 1.047 97 D CA 0.266 54.320 54.000 0.090 0.000 0.883 97 D CB 0.901 41.738 40.800 0.060 0.000 1.180 97 D HN 0.554 nan 8.370 nan 0.000 0.438 98 E N 1.623 121.848 120.200 0.042 0.000 2.320 98 E HA -0.198 4.152 4.350 -0.000 0.000 0.234 98 E C 0.958 177.515 176.600 -0.072 0.000 1.183 98 E CA 0.397 56.765 56.400 -0.052 0.000 0.713 98 E CB -1.443 28.314 29.700 0.095 0.000 1.226 98 E HN 0.684 nan 8.360 nan 0.000 0.382 99 G N 1.552 110.338 108.800 -0.024 0.000 2.479 99 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.220 99 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.220 99 G C 1.500 176.340 174.900 -0.100 0.000 1.115 99 G CA 0.994 46.145 45.100 0.084 0.000 0.757 99 G HN 0.481 nan 8.290 nan 0.000 0.560 100 Q N -0.136 119.398 119.800 -0.443 0.000 2.234 100 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 100 Q C 1.653 177.240 176.000 -0.689 0.000 0.980 100 Q CA 1.028 56.427 55.803 -0.673 0.000 0.869 100 Q CB -0.656 27.295 28.738 -1.312 0.000 0.912 100 Q HN 0.461 nan 8.270 nan 0.000 0.436 101 F N -0.123 119.430 119.950 -0.662 0.000 2.789 101 F HA 0.265 4.792 4.527 -0.000 0.000 0.300 101 F C 0.196 175.491 175.800 -0.843 0.000 1.132 101 F CA -0.605 56.826 58.000 -0.949 0.000 1.404 101 F CB 0.079 37.923 39.000 -1.927 0.000 1.114 101 F HN -0.138 nan 8.300 nan 0.000 0.584 102 F N 2.207 122.059 119.950 -0.162 0.000 2.391 102 F HA 0.323 4.850 4.527 -0.000 0.000 0.359 102 F C -1.330 174.447 175.800 -0.040 0.000 1.122 102 F CA -2.763 55.191 58.000 -0.077 0.000 1.120 102 F CB 0.579 39.521 39.000 -0.097 0.000 1.142 102 F HN -0.218 nan 8.300 nan 0.000 0.483 103 P HA -0.126 nan 4.420 nan 0.000 0.223 103 P C 0.395 177.758 177.300 0.105 0.000 1.151 103 P CA 1.141 64.301 63.100 0.099 0.000 0.787 103 P CB 0.112 31.864 31.700 0.087 0.000 0.788 104 D N -1.184 119.294 120.400 0.130 0.000 2.427 104 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 104 D C 1.479 177.846 176.300 0.112 0.000 1.157 104 D CA -0.693 53.373 54.000 0.110 0.000 0.828 104 D CB -0.855 40.010 40.800 0.109 0.000 0.974 104 D HN 0.023 nan 8.370 nan 0.000 0.498 105 I N 0.356 120.990 120.570 0.105 0.000 2.163 105 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 105 I C 1.892 178.069 176.117 0.101 0.000 1.085 105 I CA 1.269 62.618 61.300 0.082 0.000 1.347 105 I CB 0.043 38.088 38.000 0.075 0.000 1.044 105 I HN -0.034 nan 8.210 nan 0.000 0.408 106 V N 0.369 120.330 119.914 0.078 0.000 2.307 106 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 106 V C 2.445 178.581 176.094 0.069 0.000 1.045 106 V CA 2.063 64.400 62.300 0.061 0.000 1.024 106 V CB -0.806 31.042 31.823 0.042 0.000 0.651 106 V HN 0.392 nan 8.190 nan 0.000 0.449 107 E N -0.238 120.011 120.200 0.081 0.000 2.077 107 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 107 E C 1.846 178.498 176.600 0.087 0.000 0.989 107 E CA 1.565 58.008 56.400 0.071 0.000 0.800 107 E CB -0.449 29.297 29.700 0.076 0.000 0.746 107 E HN 0.605 nan 8.360 nan 0.000 0.452 108 F N 0.385 120.321 119.950 -0.024 0.000 2.075 108 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 108 F C 2.040 177.809 175.800 -0.050 0.000 1.113 108 F CA 1.393 59.367 58.000 -0.044 0.000 1.218 108 F CB -0.361 38.597 39.000 -0.071 0.000 0.984 108 F HN 0.042 nan 8.300 nan 0.000 0.472 109 C N 0.486 119.882 119.300 0.160 0.000 2.446 109 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 109 C C 2.754 177.707 174.990 -0.062 0.000 1.275 109 C CA 0.889 59.934 59.018 0.045 0.000 1.727 109 C CB -0.979 26.809 27.740 0.080 0.000 2.010 109 C HN 0.486 nan 8.230 nan 0.000 0.486 110 E N 0.910 121.088 120.200 -0.037 0.000 2.047 110 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 110 E C 2.416 178.961 176.600 -0.091 0.000 0.987 110 E CA 1.513 57.882 56.400 -0.051 0.000 0.799 110 E CB -0.540 29.146 29.700 -0.025 0.000 0.752 110 E HN 0.623 nan 8.360 nan 0.000 0.449 111 A N 1.196 123.945 122.820 -0.117 0.000 1.883 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 111 A C 2.188 179.651 177.584 -0.202 0.000 1.186 111 A CA 1.756 53.706 52.037 -0.146 0.000 0.624 111 A CB -0.365 18.545 19.000 -0.149 0.000 0.822 111 A HN 0.147 nan 8.150 nan 0.000 0.444 112 M N -0.593 118.816 119.600 -0.318 0.000 2.132 112 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 112 M C 2.517 178.699 176.300 -0.196 0.000 1.065 112 M CA 1.553 56.656 55.300 -0.327 0.000 1.122 112 M CB -1.587 30.700 32.600 -0.521 0.000 1.365 112 M HN 0.476 nan 8.290 nan 0.000 0.411 113 A N 0.635 123.362 122.820 -0.155 0.000 1.930 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 113 A C 1.929 179.463 177.584 -0.085 0.000 1.175 113 A CA 1.509 53.483 52.037 -0.105 0.000 0.627 113 A CB -0.678 18.275 19.000 -0.078 0.000 0.815 113 A HN 0.484 nan 8.150 nan 0.000 0.443 114 N N 0.174 118.824 118.700 -0.084 0.000 2.459 114 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 114 N C 1.307 176.778 175.510 -0.064 0.000 1.046 114 N CA 1.062 54.074 53.050 -0.064 0.000 0.904 114 N CB -0.233 38.221 38.487 -0.055 0.000 0.964 114 N HN 0.466 nan 8.380 nan 0.000 0.444 115 A N -0.436 122.334 122.820 -0.083 0.000 2.307 115 A HA 0.492 4.812 4.320 -0.000 0.000 0.218 115 A C 1.401 178.945 177.584 -0.067 0.000 1.228 115 A CA 0.553 52.545 52.037 -0.075 0.000 0.857 115 A CB -0.135 18.809 19.000 -0.094 0.000 0.897 115 A HN 0.259 nan 8.150 nan 0.000 0.495 116 G N -0.862 107.898 108.800 -0.066 0.000 2.179 116 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 116 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 116 G C 0.142 175.001 174.900 -0.069 0.000 0.990 116 G CA 0.242 45.311 45.100 -0.052 0.000 0.646 116 G HN 0.499 nan 8.290 nan 0.000 0.517 117 K N 0.941 121.282 120.400 -0.099 0.000 2.118 117 K HA 0.640 4.960 4.320 -0.000 0.000 0.264 117 K C 0.255 176.764 176.600 -0.151 0.000 1.000 117 K CA -0.028 56.183 56.287 -0.126 0.000 0.929 117 K CB 1.000 33.416 32.500 -0.140 0.000 1.021 117 K HN 0.039 nan 8.250 nan 0.000 0.463 118 T N 1.696 116.116 114.554 -0.223 0.000 2.728 118 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 118 T C -0.720 173.853 174.700 -0.212 0.000 0.940 118 T CA -0.616 61.328 62.100 -0.261 0.000 1.013 118 T CB 0.363 68.930 68.868 -0.503 0.000 0.912 118 T HN 0.133 nan 8.240 nan 0.000 0.484 119 V N 5.956 125.793 119.914 -0.127 0.000 2.417 119 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 119 V C -0.163 175.906 176.094 -0.041 0.000 1.024 119 V CA -0.822 61.440 62.300 -0.065 0.000 0.861 119 V CB 1.446 33.251 31.823 -0.030 0.000 0.985 119 V HN 0.777 nan 8.190 nan 0.000 0.436 120 I N 4.920 125.477 120.570 -0.022 0.000 2.447 120 I HA 0.565 4.734 4.170 -0.000 0.000 0.287 120 I C -0.863 175.260 176.117 0.010 0.000 1.023 120 I CA -0.796 60.503 61.300 -0.001 0.000 1.083 120 I CB 2.162 40.169 38.000 0.012 0.000 1.245 120 I HN 0.273 nan 8.210 nan 0.000 0.434 121 V N 5.077 124.995 119.914 0.006 0.000 2.487 121 V HA 0.671 4.791 4.120 -0.000 0.000 0.298 121 V C 0.150 176.240 176.094 -0.008 0.000 1.028 121 V CA -0.596 61.704 62.300 0.001 0.000 0.860 121 V CB 1.704 33.525 31.823 -0.004 0.000 0.991 121 V HN 0.818 nan 8.190 nan 0.000 0.427 122 A N 3.903 126.718 122.820 -0.009 0.000 2.292 122 A HA 0.982 5.302 4.320 -0.000 0.000 0.319 122 A C 0.025 177.569 177.584 -0.067 0.000 1.206 122 A CA 0.034 52.053 52.037 -0.029 0.000 0.835 122 A CB 1.097 20.087 19.000 -0.016 0.000 1.164 122 A HN 1.640 nan 8.150 nan 0.000 0.505 123 A N 2.145 124.904 122.820 -0.102 0.000 2.604 123 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 123 A C -0.911 176.559 177.584 -0.190 0.000 1.067 123 A CA -0.598 51.329 52.037 -0.183 0.000 0.683 123 A CB 0.571 19.462 19.000 -0.181 0.000 1.281 123 A HN 0.817 nan 8.150 nan 0.000 0.407 124 L N 2.103 123.154 121.223 -0.286 0.000 2.416 124 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 124 L C 1.171 177.976 176.870 -0.108 0.000 1.161 124 L CA -0.358 54.366 54.840 -0.193 0.000 0.845 124 L CB 0.664 42.594 42.059 -0.216 0.000 1.119 124 L HN 0.996 nan 8.230 nan 0.000 0.464 125 D N 1.204 121.584 120.400 -0.034 0.000 2.213 125 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 125 D C 0.698 177.037 176.300 0.065 0.000 0.961 125 D CA 0.466 54.468 54.000 0.004 0.000 0.853 125 D CB 0.249 41.047 40.800 -0.005 0.000 0.967 125 D HN 0.504 nan 8.370 nan 0.000 0.496 126 G N 0.062 108.916 108.800 0.091 0.000 2.519 126 G HA2 0.482 4.442 3.960 -0.000 0.000 0.307 126 G HA3 0.482 4.442 3.960 -0.000 0.000 0.307 126 G C -0.087 174.878 174.900 0.107 0.000 1.266 126 G CA -0.268 44.875 45.100 0.072 0.000 0.970 126 G HN 0.186 nan 8.290 nan 0.000 0.481 127 T N -1.295 113.191 114.554 -0.114 0.000 2.732 127 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 127 T C 1.522 176.205 174.700 -0.029 0.000 0.993 127 T CA 0.267 62.212 62.100 -0.258 0.000 0.966 127 T CB 0.407 68.955 68.868 -0.534 0.000 1.047 127 T HN 0.975 nan 8.240 nan 0.000 0.527 128 F N -0.143 119.816 119.950 0.016 0.000 2.373 128 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 128 F C 2.003 177.902 175.800 0.164 0.000 1.080 128 F CA 0.629 58.725 58.000 0.159 0.000 1.417 128 F CB -1.116 38.017 39.000 0.222 0.000 1.070 128 F HN 0.526 nan 8.300 nan 0.000 0.546 129 Q N 0.521 119.868 119.800 -0.756 0.000 2.320 129 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 129 Q C 0.052 175.886 176.000 -0.276 0.000 0.910 129 Q CA -0.091 55.401 55.803 -0.517 0.000 0.946 129 Q CB 0.005 28.322 28.738 -0.703 0.000 1.062 129 Q HN 0.459 nan 8.270 nan 0.000 0.503 130 R N 0.610 120.956 120.500 -0.257 0.000 3.525 130 R HA -0.180 4.160 4.340 -0.000 0.000 0.276 130 R C -0.777 175.411 176.300 -0.187 0.000 1.116 130 R CA 0.774 56.717 56.100 -0.262 0.000 0.745 130 R CB -1.716 28.284 30.300 -0.499 0.000 1.185 130 R HN 0.174 nan 8.270 nan 0.000 0.454 131 K N 0.234 120.521 120.400 -0.188 0.000 2.166 131 K HA 0.428 4.748 4.320 -0.000 0.000 0.245 131 K C -2.480 174.055 176.600 -0.108 0.000 0.967 131 K CA -2.337 53.863 56.287 -0.144 0.000 0.863 131 K CB 1.156 33.553 32.500 -0.172 0.000 1.107 131 K HN -0.260 nan 8.250 nan 0.000 0.436 132 P HA -0.087 nan 4.420 nan 0.000 0.262 132 P C -0.970 176.333 177.300 0.004 0.000 1.182 132 P CA 0.199 63.291 63.100 -0.014 0.000 0.761 132 P CB 0.197 31.891 31.700 -0.009 0.000 0.795 133 F N 4.642 124.534 119.950 -0.096 0.000 2.405 133 F HA 0.433 4.960 4.527 0.000 0.000 0.358 133 F C 1.331 177.054 175.800 -0.130 0.000 1.151 133 F CA 0.412 58.335 58.000 -0.129 0.000 1.161 133 F CB -0.741 38.142 39.000 -0.195 0.000 1.245 133 F HN 0.660 nan 8.300 nan 0.000 0.545 134 G N 4.178 113.125 108.800 0.244 0.000 2.583 134 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.292 134 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.292 134 G C 0.683 175.623 174.900 0.067 0.000 1.203 134 G CA 0.253 45.439 45.100 0.142 0.000 0.987 134 G HN 1.326 nan 8.290 nan 0.000 0.554 135 A N -1.032 121.812 122.820 0.040 0.000 2.387 135 A HA 0.592 4.912 4.320 -0.000 0.000 0.234 135 A C 2.085 179.678 177.584 0.014 0.000 1.253 135 A CA 1.254 53.308 52.037 0.028 0.000 0.894 135 A CB -0.056 18.964 19.000 0.033 0.000 0.963 135 A HN 1.274 nan 8.150 nan 0.000 0.508 136 I N -0.111 120.458 120.570 -0.000 0.000 2.286 136 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 136 I C 1.915 178.027 176.117 -0.009 0.000 1.115 136 I CA 1.477 62.764 61.300 -0.021 0.000 1.392 136 I CB -0.069 37.891 38.000 -0.066 0.000 1.065 136 I HN 0.392 nan 8.210 nan 0.000 0.418 137 L N -0.267 120.956 121.223 -0.000 0.000 2.376 137 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 137 L C 1.797 178.668 176.870 0.002 0.000 1.133 137 L CA 0.874 55.714 54.840 -0.000 0.000 0.816 137 L CB -0.907 41.153 42.059 0.002 0.000 0.933 137 L HN 0.325 nan 8.230 nan 0.000 0.449 138 N N 0.222 118.926 118.700 0.006 0.000 2.364 138 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 138 N C 1.788 177.302 175.510 0.007 0.000 1.022 138 N CA 0.631 53.685 53.050 0.008 0.000 0.883 138 N CB -0.024 38.471 38.487 0.013 0.000 0.965 138 N HN 0.338 nan 8.380 nan 0.000 0.438 139 L N 0.173 121.399 121.223 0.005 0.000 2.291 139 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 139 L C 1.990 178.860 176.870 -0.000 0.000 1.120 139 L CA 0.396 55.239 54.840 0.004 0.000 0.799 139 L CB -0.271 41.789 42.059 0.002 0.000 0.925 139 L HN 0.081 nan 8.230 nan 0.000 0.446 140 V N 0.654 120.567 119.914 -0.002 0.000 2.255 140 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 140 V C -0.131 175.961 176.094 -0.002 0.000 1.051 140 V CA 2.057 64.355 62.300 -0.003 0.000 1.018 140 V CB -1.599 30.222 31.823 -0.003 0.000 0.641 140 V HN 0.379 nan 8.190 nan 0.000 0.445 141 P HA -0.067 nan 4.420 nan 0.000 0.225 141 P C 1.528 178.827 177.300 -0.002 0.000 1.148 141 P CA 1.182 64.281 63.100 -0.001 0.000 0.779 141 P CB -0.059 31.641 31.700 -0.000 0.000 0.780 142 L N -2.375 118.847 121.223 -0.002 0.000 2.446 142 L HA 0.192 4.532 4.340 -0.000 0.000 0.219 142 L C 1.147 178.014 176.870 -0.006 0.000 1.116 142 L CA -0.247 54.590 54.840 -0.004 0.000 0.844 142 L CB -0.408 41.650 42.059 -0.003 0.000 0.970 142 L HN -0.138 nan 8.230 nan 0.000 0.457 143 A N -0.133 122.684 122.820 -0.005 0.000 2.306 143 A HA 0.326 4.645 4.320 -0.000 0.000 0.314 143 A C 0.673 178.254 177.584 -0.005 0.000 1.164 143 A CA -0.426 51.607 52.037 -0.006 0.000 0.822 143 A CB 0.889 19.887 19.000 -0.004 0.000 1.130 143 A HN 0.125 nan 8.150 nan 0.000 0.496 144 E N 0.538 120.735 120.200 -0.005 0.000 2.152 144 E HA 0.013 4.362 4.350 -0.000 0.000 0.192 144 E C 0.527 177.128 176.600 0.001 0.000 0.983 144 E CA 1.480 57.879 56.400 -0.002 0.000 0.818 144 E CB 0.219 29.918 29.700 -0.002 0.000 0.758 144 E HN 0.514 nan 8.360 nan 0.000 0.467 145 S N -0.372 115.329 115.700 0.001 0.000 2.575 145 S HA 0.555 5.025 4.470 -0.000 0.000 0.278 145 S C -1.494 173.106 174.600 0.001 0.000 1.139 145 S CA -0.833 57.369 58.200 0.004 0.000 0.954 145 S CB 1.180 64.386 63.200 0.010 0.000 1.054 145 S HN -0.123 nan 8.310 nan 0.000 0.483 146 V N 4.815 124.729 119.914 -0.001 0.000 2.623 146 V HA 0.704 4.824 4.120 -0.000 0.000 0.304 146 V C -0.348 175.743 176.094 -0.005 0.000 1.054 146 V CA -0.631 61.666 62.300 -0.004 0.000 0.882 146 V CB 1.583 33.402 31.823 -0.006 0.000 1.002 146 V HN 0.970 nan 8.190 nan 0.000 0.424 147 V N 1.669 121.579 119.914 -0.008 0.000 2.914 147 V HA 0.778 4.898 4.120 -0.000 0.000 0.314 147 V C -0.746 175.338 176.094 -0.017 0.000 1.084 147 V CA -1.007 61.287 62.300 -0.010 0.000 0.963 147 V CB 2.100 33.919 31.823 -0.007 0.000 1.025 147 V HN 0.858 nan 8.190 nan 0.000 0.432 148 K N 3.274 123.661 120.400 -0.021 0.000 2.450 148 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 148 K C -1.030 175.549 176.600 -0.035 0.000 0.953 148 K CA -0.722 55.546 56.287 -0.032 0.000 0.844 148 K CB 1.464 33.941 32.500 -0.038 0.000 1.103 148 K HN 0.865 nan 8.250 nan 0.000 0.429 149 L N 2.589 123.791 121.223 -0.035 0.000 2.456 149 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 149 L C 0.698 177.543 176.870 -0.043 0.000 1.162 149 L CA -0.581 54.242 54.840 -0.029 0.000 0.808 149 L CB 1.233 43.280 42.059 -0.019 0.000 1.136 149 L HN 0.753 nan 8.230 nan 0.000 0.466 150 T N -1.380 113.155 114.554 -0.031 0.000 2.912 150 T HA 0.794 5.144 4.350 -0.000 0.000 0.288 150 T C -0.296 174.402 174.700 -0.003 0.000 1.030 150 T CA -0.712 61.365 62.100 -0.038 0.000 1.020 150 T CB 2.126 70.972 68.868 -0.038 0.000 1.056 150 T HN 0.703 nan 8.240 nan 0.000 0.480 151 A N 1.344 124.170 122.820 0.009 0.000 2.352 151 A HA 0.841 5.161 4.320 -0.000 0.000 0.299 151 A C -0.410 177.207 177.584 0.055 0.000 1.160 151 A CA -0.894 51.180 52.037 0.063 0.000 0.933 151 A CB 0.905 19.983 19.000 0.129 0.000 1.387 151 A HN 0.838 nan 8.150 nan 0.000 0.487 152 V N 0.016 119.977 119.914 0.077 0.000 2.427 152 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 152 V C 0.342 176.470 176.094 0.058 0.000 1.034 152 V CA -0.706 61.642 62.300 0.079 0.000 0.893 152 V CB 0.965 32.855 31.823 0.112 0.000 0.982 152 V HN 0.948 nan 8.190 nan 0.000 0.452 153 C N 6.460 125.772 119.300 0.020 0.000 2.648 153 C HA 0.184 4.644 4.460 -0.000 0.000 0.415 153 C C 1.722 176.594 174.990 -0.197 0.000 1.366 153 C CA -0.074 58.915 59.018 -0.049 0.000 1.756 153 C CB -0.792 26.907 27.740 -0.069 0.000 2.549 153 C HN 0.972 nan 8.230 nan 0.000 0.597 154 M N 3.351 122.833 119.600 -0.196 0.000 2.618 154 M HA 0.040 4.520 4.480 -0.000 0.000 0.240 154 M C 1.643 177.647 176.300 -0.492 0.000 1.123 154 M CA 1.176 56.283 55.300 -0.322 0.000 1.060 154 M CB -0.054 32.254 32.600 -0.486 0.000 1.535 154 M HN 0.787 nan 8.290 nan 0.000 0.507 155 E N -1.091 118.823 120.200 -0.477 0.000 2.364 155 E HA -0.005 4.345 4.350 -0.000 0.000 0.203 155 E C 1.580 177.817 176.600 -0.605 0.000 0.888 155 E CA 0.610 56.781 56.400 -0.381 0.000 0.989 155 E CB 0.620 30.272 29.700 -0.081 0.000 0.985 155 E HN 0.658 nan 8.360 nan 0.000 0.499 156 C N -1.569 117.324 119.300 -0.679 0.000 3.882 156 C HA 0.380 4.840 4.460 -0.000 0.000 0.340 156 C C 0.380 175.193 174.990 -0.296 0.000 1.563 156 C CA -0.547 58.215 59.018 -0.427 0.000 1.870 156 C CB -0.637 27.029 27.740 -0.123 0.000 2.795 156 C HN 0.429 nan 8.230 nan 0.000 0.692 157 F N 0.472 120.436 119.950 0.023 0.000 2.794 157 F HA -0.154 4.373 4.527 -0.000 0.000 0.335 157 F C 0.936 176.746 175.800 0.016 0.000 0.653 157 F CA 1.049 59.056 58.000 0.011 0.000 1.266 157 F CB -2.219 36.782 39.000 0.002 0.000 1.666 157 F HN 0.402 nan 8.300 nan 0.000 0.314 158 R N 0.813 121.364 120.500 0.086 0.000 2.668 158 R HA 0.368 4.708 4.340 -0.000 0.000 0.268 158 R C 0.677 177.007 176.300 0.050 0.000 1.232 158 R CA -0.777 55.365 56.100 0.070 0.000 1.166 158 R CB 0.303 30.634 30.300 0.051 0.000 1.179 158 R HN 0.236 nan 8.270 nan 0.000 0.606 159 E N -0.061 120.160 120.200 0.035 0.000 2.392 159 E HA 0.164 4.514 4.350 -0.000 0.000 0.264 159 E C -1.015 175.580 176.600 -0.010 0.000 1.024 159 E CA -0.133 56.274 56.400 0.013 0.000 0.903 159 E CB 1.059 30.759 29.700 -0.001 0.000 0.963 159 E HN 0.475 nan 8.360 nan 0.000 0.432 160 A N 2.194 124.997 122.820 -0.027 0.000 2.342 160 A HA 0.611 4.931 4.320 -0.000 0.000 0.323 160 A C 0.064 177.538 177.584 -0.184 0.000 1.125 160 A CA -0.189 51.810 52.037 -0.063 0.000 0.785 160 A CB 1.657 20.668 19.000 0.017 0.000 1.221 160 A HN 0.647 nan 8.150 nan 0.000 0.463 161 A N 1.433 123.979 122.820 -0.458 0.000 2.382 161 A HA 0.594 4.914 4.320 -0.000 0.000 0.228 161 A C -0.150 176.959 177.584 -0.792 0.000 1.217 161 A CA 0.424 52.038 52.037 -0.705 0.000 0.923 161 A CB 0.157 18.553 19.000 -1.006 0.000 0.979 161 A HN 0.730 nan 8.150 nan 0.000 0.515 162 Y N -1.422 118.876 120.300 -0.003 0.000 2.634 162 Y HA 0.653 5.203 4.550 -0.000 0.000 0.340 162 Y C 0.015 175.968 175.900 0.089 0.000 1.058 162 Y CA -1.417 56.670 58.100 -0.021 0.000 1.081 162 Y CB 1.148 39.512 38.460 -0.159 0.000 1.295 162 Y HN -0.132 nan 8.280 nan 0.000 0.487 163 T N 1.285 116.020 114.554 0.302 0.000 2.809 163 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 163 T C -0.918 174.058 174.700 0.459 0.000 0.992 163 T CA -1.029 61.266 62.100 0.324 0.000 0.957 163 T CB 1.074 70.051 68.868 0.181 0.000 0.942 163 T HN 0.460 nan 8.240 nan 0.000 0.439 164 K N 2.547 123.220 120.400 0.455 0.000 2.183 164 K HA 0.453 4.772 4.320 -0.000 0.000 0.274 164 K C -0.001 176.797 176.600 0.330 0.000 1.009 164 K CA -0.871 55.620 56.287 0.341 0.000 0.888 164 K CB 1.141 33.725 32.500 0.141 0.000 1.078 164 K HN 0.466 nan 8.250 nan 0.000 0.459 165 R N 4.800 125.451 120.500 0.251 0.000 2.390 165 R HA 0.155 4.494 4.340 -0.000 0.000 0.291 165 R C 0.509 176.710 176.300 -0.164 0.000 1.070 165 R CA -0.192 55.869 56.100 -0.065 0.000 1.014 165 R CB 0.520 30.659 30.300 -0.267 0.000 1.007 165 R HN 0.795 nan 8.270 nan 0.000 0.466 166 L N 2.920 123.986 121.223 -0.261 0.000 2.209 166 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 166 L C 1.519 178.268 176.870 -0.201 0.000 1.094 166 L CA 0.657 55.356 54.840 -0.235 0.000 0.790 166 L CB -0.325 41.584 42.059 -0.249 0.000 0.932 166 L HN 0.790 nan 8.230 nan 0.000 0.447 167 G N -0.356 108.305 108.800 -0.233 0.000 2.494 167 G HA2 0.225 4.185 3.960 -0.000 0.000 0.270 167 G HA3 0.225 4.185 3.960 -0.000 0.000 0.270 167 G C 0.768 175.570 174.900 -0.165 0.000 1.423 167 G CA 0.516 45.506 45.100 -0.184 0.000 1.055 167 G HN 0.202 nan 8.290 nan 0.000 0.536 168 T N -2.293 112.181 114.554 -0.134 0.000 3.044 168 T HA 0.252 4.602 4.350 -0.000 0.000 0.260 168 T C 0.291 174.926 174.700 -0.108 0.000 1.019 168 T CA -0.126 61.916 62.100 -0.098 0.000 0.921 168 T CB 0.036 68.867 68.868 -0.063 0.000 1.053 168 T HN 0.423 nan 8.240 nan 0.000 0.533 169 E N 1.638 121.740 120.200 -0.164 0.000 2.442 169 E HA 0.193 4.543 4.350 -0.000 0.000 0.262 169 E C 0.833 177.324 176.600 -0.181 0.000 1.004 169 E CA 0.165 56.469 56.400 -0.160 0.000 0.928 169 E CB 0.788 30.377 29.700 -0.185 0.000 0.937 169 E HN 0.319 nan 8.360 nan 0.000 0.446 170 K N 1.589 121.951 120.400 -0.064 0.000 2.348 170 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 170 K C -0.134 176.535 176.600 0.115 0.000 1.052 170 K CA 0.113 56.435 56.287 0.060 0.000 1.004 170 K CB 0.451 32.994 32.500 0.072 0.000 0.873 170 K HN 0.475 nan 8.250 nan 0.000 0.523 171 E N 0.913 121.133 120.200 0.032 0.000 2.383 171 E HA -0.020 4.330 4.350 -0.000 0.000 0.264 171 E C 0.940 177.618 176.600 0.129 0.000 1.050 171 E CA -0.426 56.020 56.400 0.076 0.000 0.896 171 E CB 1.410 31.136 29.700 0.044 0.000 0.982 171 E HN -0.154 nan 8.360 nan 0.000 0.424 172 V N 2.261 122.284 119.914 0.181 0.000 2.261 172 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 172 V C 1.031 177.264 176.094 0.232 0.000 1.047 172 V CA 1.601 64.025 62.300 0.206 0.000 1.015 172 V CB -0.305 31.537 31.823 0.031 0.000 0.642 172 V HN 0.697 nan 8.190 nan 0.000 0.446 173 E N 0.695 121.050 120.200 0.258 0.000 2.003 173 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 173 E C -1.361 175.356 176.600 0.195 0.000 1.132 173 E CA -0.092 56.511 56.400 0.339 0.000 0.888 173 E CB 0.622 30.490 29.700 0.280 0.000 1.056 173 E HN 0.241 nan 8.360 nan 0.000 0.399 174 V N 7.030 127.091 119.914 0.245 0.000 2.445 174 V HA 0.185 4.305 4.120 -0.000 0.000 0.283 174 V C -0.148 176.106 176.094 0.267 0.000 1.014 174 V CA -0.900 61.501 62.300 0.168 0.000 0.852 174 V CB 1.041 32.905 31.823 0.068 0.000 1.021 174 V HN 0.687 nan 8.190 nan 0.000 0.435 175 I N 4.048 124.710 120.570 0.152 0.000 2.683 175 I HA 0.567 4.737 4.170 -0.000 0.000 0.286 175 I C 0.987 177.224 176.117 0.200 0.000 1.175 175 I CA 1.050 62.437 61.300 0.145 0.000 1.429 175 I CB 0.445 38.455 38.000 0.017 0.000 1.371 175 I HN 0.807 nan 8.210 nan 0.000 0.569 176 G N 3.733 112.696 108.800 0.271 0.000 2.325 176 G HA2 0.514 4.474 3.960 -0.000 0.000 0.297 176 G HA3 0.514 4.474 3.960 -0.000 0.000 0.297 176 G C -0.661 174.458 174.900 0.365 0.000 1.448 176 G CA -0.186 45.087 45.100 0.288 0.000 0.838 176 G HN 0.867 nan 8.290 nan 0.000 0.579 177 G N -1.135 107.873 108.800 0.345 0.000 3.039 177 G HA2 0.690 4.650 3.960 -0.000 0.000 0.159 177 G HA3 0.690 4.650 3.960 -0.000 0.000 0.159 177 G C 1.441 176.684 174.900 0.572 0.000 1.284 177 G CA 0.655 46.014 45.100 0.431 0.000 0.996 177 G HN 1.712 nan 8.290 nan 0.000 0.592 178 A N 0.156 123.262 122.820 0.476 0.000 2.178 178 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 178 A C 1.851 179.566 177.584 0.218 0.000 1.157 178 A CA 2.115 54.296 52.037 0.240 0.000 0.689 178 A CB -0.587 18.302 19.000 -0.185 0.000 0.787 178 A HN 0.615 nan 8.150 nan 0.000 0.465 179 D N -0.112 120.399 120.400 0.185 0.000 2.224 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 179 D C 1.370 177.713 176.300 0.072 0.000 0.965 179 D CA 1.217 55.286 54.000 0.116 0.000 0.852 179 D CB -0.205 40.645 40.800 0.082 0.000 0.947 179 D HN 0.513 nan 8.370 nan 0.000 0.494 180 K N -1.410 119.042 120.400 0.086 0.000 2.425 180 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 180 K C -0.345 176.056 176.600 -0.331 0.000 1.128 180 K CA -0.020 56.165 56.287 -0.169 0.000 1.000 180 K CB 1.132 33.460 32.500 -0.287 0.000 0.961 180 K HN 0.115 nan 8.250 nan 0.000 0.555 181 Y N -0.086 120.357 120.300 0.238 0.000 2.524 181 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 181 Y C -0.373 175.863 175.900 0.560 0.000 1.005 181 Y CA -0.947 57.345 58.100 0.321 0.000 1.025 181 Y CB 1.696 40.350 38.460 0.324 0.000 1.275 181 Y HN -0.078 nan 8.280 nan 0.000 0.460 182 H N 0.421 119.744 119.070 0.423 0.000 2.495 182 H HA 0.434 4.990 4.556 -0.000 0.000 0.348 182 H C -0.687 174.887 175.328 0.409 0.000 1.113 182 H CA -1.124 55.116 56.048 0.321 0.000 1.195 182 H CB 1.821 31.665 29.762 0.136 0.000 1.521 182 H HN 0.703 nan 8.280 nan 0.000 0.509 183 S N 2.339 118.359 115.700 0.533 0.000 2.531 183 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 183 S C 0.286 175.025 174.600 0.232 0.000 1.305 183 S CA -0.754 57.672 58.200 0.377 0.000 1.058 183 S CB 0.603 64.027 63.200 0.374 0.000 0.899 183 S HN 0.454 nan 8.310 nan 0.000 0.493 184 V N -0.572 119.476 119.914 0.224 0.000 3.049 184 V HA 0.738 4.858 4.120 -0.000 0.000 0.309 184 V C 0.412 176.624 176.094 0.197 0.000 1.148 184 V CA -1.366 61.051 62.300 0.195 0.000 0.990 184 V CB 0.550 32.526 31.823 0.255 0.000 1.039 184 V HN 1.294 nan 8.190 nan 0.000 0.430 185 C N 2.450 121.845 119.300 0.158 0.000 2.553 185 C HA 0.563 5.023 4.460 -0.000 0.000 0.345 185 C C 2.043 177.238 174.990 0.343 0.000 1.369 185 C CA 0.193 59.323 59.018 0.187 0.000 2.447 185 C CB 0.534 28.339 27.740 0.109 0.000 2.358 185 C HN 1.239 nan 8.230 nan 0.000 0.676 186 R N -0.508 120.230 120.500 0.397 0.000 2.091 186 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 186 R C 1.838 178.321 176.300 0.305 0.000 1.136 186 R CA 1.613 57.913 56.100 0.333 0.000 0.959 186 R CB -0.344 30.149 30.300 0.321 0.000 0.856 186 R HN 0.766 nan 8.270 nan 0.000 0.437 187 L N 0.389 121.758 121.223 0.243 0.000 2.027 187 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 187 L C 2.460 179.439 176.870 0.183 0.000 1.074 187 L CA 1.438 56.404 54.840 0.210 0.000 0.745 187 L CB -0.964 41.177 42.059 0.136 0.000 0.898 187 L HN 0.359 nan 8.230 nan 0.000 0.433 188 C N -2.104 117.281 119.300 0.142 0.000 2.446 188 C HA -0.161 4.299 4.460 -0.000 0.000 0.279 188 C C 2.656 177.690 174.990 0.074 0.000 1.366 188 C CA -0.158 58.916 59.018 0.093 0.000 1.763 188 C CB -1.020 26.758 27.740 0.063 0.000 1.929 188 C HN 0.547 nan 8.230 nan 0.000 0.509 189 Y N 0.580 120.858 120.300 -0.037 0.000 2.165 189 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 189 Y C 1.800 177.522 175.900 -0.296 0.000 1.155 189 Y CA 1.759 59.731 58.100 -0.214 0.000 1.164 189 Y CB -0.373 37.817 38.460 -0.451 0.000 0.978 189 Y HN 0.314 nan 8.280 nan 0.000 0.513 190 F N 1.087 121.081 119.950 0.074 0.000 2.797 190 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 190 F C 0.650 176.429 175.800 -0.035 0.000 1.130 190 F CA 0.853 58.856 58.000 0.004 0.000 1.387 190 F CB -0.399 38.645 39.000 0.074 0.000 1.107 190 F HN 0.019 nan 8.300 nan 0.000 0.577 191 K N 0.000 120.457 120.400 0.095 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.308 56.287 0.035 0.000 0.838 191 K CB 0.000 32.511 32.500 0.018 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543