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 1fjr_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILEcDYFDT VDISAAQKLQ NGSYLFEGLL VPAILTGEYD FRILPDDSKQ DATA SEQUENCE KVARHIRGcV cKLKPcVRFc cPHDHIMDNG VcYDNMSDEE LAELDPFLNV DATA SEQUENCE TLDDGSVSRR HFKNELIVQW DLPMPcDGMF YLDNREEQDK YTLFENGTFF DATA SEQUENCE RHFDRVTLRK REYcLQHLTF ADGNATSIRI APHNcLIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.248 176.300 -0.087 0.000 2.045 1 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 1 D CB 0.000 40.385 40.800 -0.691 0.000 0.688 2 I N 2.675 123.259 120.570 0.024 0.000 2.710 2 I HA 0.079 4.249 4.170 -0.001 0.000 0.286 2 I C 0.218 176.368 176.117 0.055 0.000 1.181 2 I CA -0.459 60.880 61.300 0.064 0.000 1.430 2 I CB 0.598 38.676 38.000 0.130 0.000 1.367 2 I HN 0.205 nan 8.210 nan 0.000 0.577 3 L N 7.969 129.210 121.223 0.030 0.000 2.660 3 L HA -0.078 4.262 4.340 -0.001 0.000 0.272 3 L C 0.869 177.762 176.870 0.038 0.000 1.194 3 L CA 0.511 55.368 54.840 0.029 0.000 0.945 3 L CB -0.860 41.211 42.059 0.020 0.000 1.212 3 L HN 0.677 nan 8.230 nan 0.000 0.490 4 E N 2.445 122.672 120.200 0.044 0.000 2.328 4 E HA -0.295 4.055 4.350 -0.001 0.000 0.233 4 E C -0.385 176.248 176.600 0.056 0.000 1.219 4 E CA 0.826 57.254 56.400 0.047 0.000 0.717 4 E CB -1.455 28.266 29.700 0.035 0.000 1.210 4 E HN 0.633 nan 8.360 nan 0.000 0.381 5 c N 1.092 119.738 118.600 0.076 0.000 2.364 5 c HA 0.313 4.883 4.570 -0.001 0.000 0.324 5 c C 0.057 174.219 174.090 0.121 0.000 1.234 5 c CA -0.944 55.431 56.329 0.076 0.000 1.417 5 c CB 0.929 43.472 42.510 0.054 0.000 2.101 5 c HN 0.421 nan 8.230 nan 0.000 0.466 6 D N 2.709 123.181 120.400 0.121 0.000 2.414 6 D HA 0.068 4.708 4.640 -0.001 0.000 0.242 6 D C 0.769 177.184 176.300 0.192 0.000 1.129 6 D CA 0.143 54.257 54.000 0.190 0.000 0.885 6 D CB 0.471 41.383 40.800 0.188 0.000 1.198 6 D HN 0.650 nan 8.370 nan 0.000 0.437 7 Y N 3.133 123.531 120.300 0.163 0.000 2.193 7 Y HA -0.200 4.350 4.550 -0.001 0.000 0.285 7 Y C 1.134 176.924 175.900 -0.182 0.000 1.166 7 Y CA 1.545 59.639 58.100 -0.010 0.000 1.181 7 Y CB -0.229 38.240 38.460 0.014 0.000 0.976 7 Y HN 0.497 nan 8.280 nan 0.000 0.520 8 F N 0.152 120.062 119.950 -0.067 0.000 2.816 8 F HA -0.003 4.524 4.527 -0.000 0.000 0.302 8 F C 1.173 176.866 175.800 -0.178 0.000 1.178 8 F CA 0.725 58.631 58.000 -0.155 0.000 1.421 8 F CB -0.169 38.819 39.000 -0.020 0.000 1.114 8 F HN 0.051 nan 8.300 nan 0.000 0.573 9 D N -0.981 119.369 120.400 -0.084 0.000 2.440 9 D HA 0.058 4.697 4.640 -0.001 0.000 0.216 9 D C 0.935 177.100 176.300 -0.224 0.000 1.150 9 D CA 0.381 54.328 54.000 -0.088 0.000 0.832 9 D CB 0.278 41.070 40.800 -0.014 0.000 0.992 9 D HN 0.161 nan 8.370 nan 0.000 0.502 10 T N -2.552 111.751 114.554 -0.420 0.000 2.952 10 T HA 0.717 5.067 4.350 -0.001 0.000 0.286 10 T C -0.084 174.256 174.700 -0.599 0.000 1.024 10 T CA -0.713 61.066 62.100 -0.535 0.000 1.029 10 T CB 2.399 70.831 68.868 -0.726 0.000 1.094 10 T HN -0.233 nan 8.240 nan 0.000 0.515 11 V N 0.774 120.331 119.914 -0.594 0.000 3.007 11 V HA 0.438 4.557 4.120 -0.001 0.000 0.311 11 V C -1.128 174.616 176.094 -0.583 0.000 1.120 11 V CA -0.931 61.004 62.300 -0.608 0.000 0.980 11 V CB 2.187 33.645 31.823 -0.608 0.000 1.033 11 V HN 1.138 nan 8.190 nan 0.000 0.429 12 D N 3.202 123.302 120.400 -0.500 0.000 2.343 12 D HA 0.227 4.867 4.640 -0.001 0.000 0.255 12 D C 0.582 176.725 176.300 -0.262 0.000 1.187 12 D CA -0.001 53.820 54.000 -0.300 0.000 0.875 12 D CB 1.017 41.659 40.800 -0.264 0.000 1.136 12 D HN 0.561 nan 8.370 nan 0.000 0.469 13 I N 0.893 121.313 120.570 -0.251 0.000 3.936 13 I HA 0.111 4.281 4.170 -0.001 0.000 0.330 13 I C 1.374 177.475 176.117 -0.027 0.000 1.509 13 I CA -0.445 60.743 61.300 -0.188 0.000 1.126 13 I CB 0.117 37.870 38.000 -0.411 0.000 1.115 13 I HN 0.165 nan 8.210 nan 0.000 0.424 14 S N 1.771 117.477 115.700 0.011 0.000 2.440 14 S HA -0.085 4.385 4.470 -0.001 0.000 0.238 14 S C 1.801 176.466 174.600 0.108 0.000 1.010 14 S CA 1.046 59.285 58.200 0.065 0.000 0.972 14 S CB -0.342 62.907 63.200 0.081 0.000 0.774 14 S HN 0.628 nan 8.310 nan 0.000 0.501 15 A N 0.658 123.557 122.820 0.133 0.000 2.275 15 A HA 0.750 5.070 4.320 -0.001 0.000 0.212 15 A C 1.028 178.709 177.584 0.160 0.000 1.201 15 A CA 0.154 52.272 52.037 0.136 0.000 0.843 15 A CB -0.539 18.539 19.000 0.130 0.000 0.873 15 A HN 0.744 nan 8.150 nan 0.000 0.492 16 A N -0.165 122.788 122.820 0.222 0.000 2.304 16 A HA 0.544 4.863 4.320 -0.001 0.000 0.271 16 A C -0.159 177.576 177.584 0.251 0.000 1.091 16 A CA -0.408 51.790 52.037 0.268 0.000 0.812 16 A CB 0.128 19.353 19.000 0.376 0.000 1.056 16 A HN 0.395 nan 8.150 nan 0.000 0.489 17 Q N 0.896 120.809 119.800 0.188 0.000 2.307 17 Q HA 0.286 4.626 4.340 -0.001 0.000 0.259 17 Q C -0.152 175.890 176.000 0.071 0.000 0.998 17 Q CA 0.385 56.254 55.803 0.109 0.000 0.923 17 Q CB 0.783 29.553 28.738 0.054 0.000 1.196 17 Q HN 0.562 nan 8.270 nan 0.000 0.416 18 K N 4.103 124.480 120.400 -0.039 0.000 2.284 18 K HA 0.223 4.542 4.320 -0.001 0.000 0.287 18 K C -0.705 175.732 176.600 -0.272 0.000 1.081 18 K CA -0.193 55.852 56.287 -0.402 0.000 0.910 18 K CB 0.296 32.562 32.500 -0.391 0.000 1.088 18 K HN 0.584 nan 8.250 nan 0.000 0.478 19 L N 3.473 124.526 121.223 -0.284 0.000 2.479 19 L HA 0.040 4.379 4.340 -0.001 0.000 0.248 19 L C 1.501 178.284 176.870 -0.144 0.000 1.205 19 L CA -0.650 54.097 54.840 -0.155 0.000 0.817 19 L CB 0.502 42.501 42.059 -0.100 0.000 1.162 19 L HN 0.706 nan 8.230 nan 0.000 0.486 20 Q N 1.019 120.767 119.800 -0.086 0.000 1.993 20 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 20 Q C 1.438 177.399 176.000 -0.064 0.000 0.984 20 Q CA 2.048 57.812 55.803 -0.065 0.000 0.837 20 Q CB -0.678 28.035 28.738 -0.042 0.000 0.902 20 Q HN 0.763 nan 8.270 nan 0.000 0.423 21 N N -0.295 118.373 118.700 -0.054 0.000 2.626 21 N HA 0.024 4.764 4.740 -0.001 0.000 0.193 21 N C 0.840 176.320 175.510 -0.049 0.000 1.213 21 N CA 0.936 53.962 53.050 -0.040 0.000 0.914 21 N CB -0.040 38.433 38.487 -0.024 0.000 0.994 21 N HN 0.401 nan 8.380 nan 0.000 0.447 22 G N -1.148 107.596 108.800 -0.094 0.000 2.217 22 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.246 22 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.246 22 G C 0.319 175.131 174.900 -0.146 0.000 0.990 22 G CA 0.417 45.447 45.100 -0.116 0.000 0.627 22 G HN 0.862 nan 8.290 nan 0.000 0.522 23 S N -0.494 115.148 115.700 -0.096 0.000 2.655 23 S HA 0.780 5.250 4.470 -0.001 0.000 0.265 23 S C -0.187 174.349 174.600 -0.107 0.000 1.240 23 S CA -0.399 57.803 58.200 0.004 0.000 0.986 23 S CB 1.383 64.608 63.200 0.042 0.000 0.985 23 S HN 0.535 nan 8.310 nan 0.000 0.562 24 Y N -0.987 119.329 120.300 0.028 0.000 2.562 24 Y HA 0.664 5.214 4.550 -0.001 0.000 0.343 24 Y C -0.501 175.438 175.900 0.065 0.000 1.025 24 Y CA -1.238 56.889 58.100 0.045 0.000 1.082 24 Y CB 1.516 40.007 38.460 0.051 0.000 1.264 24 Y HN 0.585 nan 8.280 nan 0.000 0.478 25 L N 3.310 124.678 121.223 0.243 0.000 2.337 25 L HA 0.428 4.768 4.340 -0.001 0.000 0.269 25 L C -1.627 175.368 176.870 0.209 0.000 1.018 25 L CA -0.531 54.409 54.840 0.166 0.000 0.876 25 L CB -0.010 42.098 42.059 0.082 0.000 1.236 25 L HN 0.496 nan 8.230 nan 0.000 0.436 26 F N 4.251 124.236 119.950 0.059 0.000 2.334 26 F HA 0.357 4.883 4.527 -0.001 0.000 0.367 26 F C 0.868 176.672 175.800 0.007 0.000 1.115 26 F CA -0.520 57.496 58.000 0.026 0.000 1.116 26 F CB 0.200 39.197 39.000 -0.005 0.000 1.230 26 F HN 0.706 nan 8.300 nan 0.000 0.484 27 E N 4.471 124.347 120.200 -0.541 0.000 2.199 27 E HA -0.250 4.099 4.350 -0.001 0.000 0.208 27 E C 1.166 177.625 176.600 -0.236 0.000 1.310 27 E CA 0.846 56.959 56.400 -0.480 0.000 0.709 27 E CB -1.240 27.987 29.700 -0.788 0.000 1.127 27 E HN 1.234 nan 8.360 nan 0.000 0.354 28 G N -0.636 108.093 108.800 -0.118 0.000 2.179 28 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 28 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 28 G C 0.019 174.915 174.900 -0.007 0.000 0.977 28 G CA 0.324 45.391 45.100 -0.055 0.000 0.641 28 G HN 0.369 nan 8.290 nan 0.000 0.533 29 L N 0.777 122.018 121.223 0.031 0.000 2.307 29 L HA 0.844 5.184 4.340 -0.001 0.000 0.284 29 L C 0.112 177.052 176.870 0.117 0.000 1.023 29 L CA -1.322 53.571 54.840 0.088 0.000 0.810 29 L CB 1.433 43.583 42.059 0.152 0.000 1.231 29 L HN 0.224 nan 8.230 nan 0.000 0.423 30 L N 6.422 127.697 121.223 0.087 0.000 2.315 30 L HA 0.461 4.800 4.340 -0.001 0.000 0.283 30 L C -0.935 175.994 176.870 0.100 0.000 1.089 30 L CA 0.264 55.157 54.840 0.089 0.000 0.833 30 L CB 0.886 42.980 42.059 0.058 0.000 1.170 30 L HN 0.429 nan 8.230 nan 0.000 0.442 31 V N 7.874 127.868 119.914 0.134 0.000 2.334 31 V HA 0.417 4.536 4.120 -0.001 0.000 0.281 31 V C -2.083 174.091 176.094 0.133 0.000 1.016 31 V CA -1.630 60.736 62.300 0.110 0.000 0.832 31 V CB 1.209 33.082 31.823 0.083 0.000 0.999 31 V HN 0.718 nan 8.190 nan 0.000 0.439 32 P HA 0.123 nan 4.420 nan 0.000 0.269 32 P C 0.817 178.183 177.300 0.110 0.000 1.209 32 P CA 0.107 63.258 63.100 0.084 0.000 0.776 32 P CB 0.919 32.649 31.700 0.051 0.000 0.876 33 A N 3.344 126.236 122.820 0.120 0.000 1.917 33 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 33 A C 1.958 179.592 177.584 0.084 0.000 1.182 33 A CA 1.733 53.854 52.037 0.141 0.000 0.633 33 A CB -1.595 17.463 19.000 0.098 0.000 0.819 33 A HN 0.585 nan 8.150 nan 0.000 0.448 34 I N -0.382 120.220 120.570 0.054 0.000 2.423 34 I HA -0.153 4.016 4.170 -0.001 0.000 0.254 34 I C 1.623 177.755 176.117 0.025 0.000 1.151 34 I CA 1.136 62.456 61.300 0.034 0.000 1.421 34 I CB -0.137 37.879 38.000 0.026 0.000 1.079 34 I HN 0.323 nan 8.210 nan 0.000 0.431 35 L N -0.470 120.766 121.223 0.022 0.000 2.627 35 L HA 0.099 4.439 4.340 -0.001 0.000 0.232 35 L C 0.641 177.491 176.870 -0.033 0.000 1.150 35 L CA -0.024 54.814 54.840 -0.004 0.000 0.917 35 L CB -0.724 41.328 42.059 -0.011 0.000 1.104 35 L HN 0.098 nan 8.230 nan 0.000 0.445 36 T N -0.551 113.994 114.554 -0.015 0.000 2.950 36 T HA 0.801 5.150 4.350 -0.001 0.000 0.288 36 T C -0.172 174.520 174.700 -0.013 0.000 1.035 36 T CA -0.368 61.696 62.100 -0.060 0.000 1.028 36 T CB 2.194 71.035 68.868 -0.045 0.000 1.109 36 T HN 0.320 nan 8.240 nan 0.000 0.514 37 G N 1.071 109.861 108.800 -0.017 0.000 2.442 37 G HA2 0.416 4.376 3.960 -0.001 0.000 0.296 37 G HA3 0.416 4.376 3.960 -0.001 0.000 0.296 37 G C -1.712 173.189 174.900 0.002 0.000 1.564 37 G CA -0.681 44.413 45.100 -0.009 0.000 0.828 37 G HN 0.701 nan 8.290 nan 0.000 0.571 38 E N -0.107 120.039 120.200 -0.089 0.000 2.283 38 E HA 0.568 4.918 4.350 -0.001 0.000 0.278 38 E C -1.202 175.265 176.600 -0.220 0.000 1.027 38 E CA -0.538 55.806 56.400 -0.094 0.000 0.843 38 E CB 0.854 30.512 29.700 -0.071 0.000 1.062 38 E HN 0.378 nan 8.360 nan 0.000 0.401 39 Y N 1.905 121.969 120.300 -0.393 0.000 2.425 39 Y HA 0.171 4.720 4.550 -0.001 0.000 0.344 39 Y C -0.012 175.682 175.900 -0.343 0.000 0.969 39 Y CA -0.925 56.884 58.100 -0.486 0.000 1.052 39 Y CB 1.748 39.747 38.460 -0.769 0.000 1.215 39 Y HN 0.527 nan 8.280 nan 0.000 0.451 40 D N 1.774 122.167 120.400 -0.012 0.000 2.623 40 D HA 0.175 4.815 4.640 -0.001 0.000 0.252 40 D C -0.620 175.817 176.300 0.228 0.000 1.294 40 D CA 0.001 54.069 54.000 0.114 0.000 0.824 40 D CB -0.290 40.585 40.800 0.124 0.000 1.070 40 D HN 0.275 nan 8.370 nan 0.000 0.487 41 F N -1.143 118.867 119.950 0.100 0.000 2.807 41 F HA 0.707 5.234 4.527 -0.001 0.000 0.316 41 F C -1.760 174.035 175.800 -0.009 0.000 1.162 41 F CA -1.454 56.566 58.000 0.034 0.000 0.910 41 F CB 0.837 39.827 39.000 -0.017 0.000 1.314 41 F HN -0.156 nan 8.300 nan 0.000 0.454 42 R N 1.447 121.960 120.500 0.022 0.000 2.744 42 R HA 0.795 5.135 4.340 -0.001 0.000 0.279 42 R C -1.833 174.291 176.300 -0.294 0.000 0.977 42 R CA -0.934 54.924 56.100 -0.404 0.000 0.906 42 R CB 2.214 32.416 30.300 -0.163 0.000 1.197 42 R HN 0.769 nan 8.270 nan 0.000 0.463 43 I N 3.658 123.743 120.570 -0.808 0.000 2.331 43 I HA 0.212 4.381 4.170 -0.001 0.000 0.292 43 I C 0.105 176.224 176.117 0.003 0.000 0.998 43 I CA -0.760 60.404 61.300 -0.227 0.000 1.267 43 I CB 1.011 38.966 38.000 -0.075 0.000 1.386 43 I HN 0.390 nan 8.210 nan 0.000 0.476 44 L N 8.277 129.549 121.223 0.082 0.000 2.466 44 L HA 0.216 4.556 4.340 -0.001 0.000 0.257 44 L C -0.970 176.038 176.870 0.229 0.000 1.189 44 L CA -1.378 53.549 54.840 0.145 0.000 0.813 44 L CB 0.218 42.323 42.059 0.077 0.000 1.118 44 L HN 0.420 nan 8.230 nan 0.000 0.471 45 P HA -0.199 nan 4.420 nan 0.000 0.218 45 P C 0.386 177.703 177.300 0.029 0.000 1.146 45 P CA 1.352 64.506 63.100 0.090 0.000 0.813 45 P CB -0.073 31.659 31.700 0.054 0.000 0.778 46 D N -1.690 118.739 120.400 0.048 0.000 2.336 46 D HA -0.034 4.606 4.640 -0.001 0.000 0.228 46 D C 0.546 176.866 176.300 0.032 0.000 1.120 46 D CA -0.335 53.682 54.000 0.028 0.000 0.839 46 D CB -0.840 39.975 40.800 0.026 0.000 0.932 46 D HN 0.016 nan 8.370 nan 0.000 0.509 47 D N -1.065 119.369 120.400 0.057 0.000 2.792 47 D HA -0.201 4.439 4.640 -0.001 0.000 0.192 47 D C -0.091 176.229 176.300 0.033 0.000 1.007 47 D CA 1.068 55.105 54.000 0.062 0.000 1.020 47 D CB -1.355 39.467 40.800 0.037 0.000 1.089 47 D HN 0.389 nan 8.370 nan 0.000 0.438 48 S N 0.101 115.815 115.700 0.024 0.000 2.573 48 S HA 0.174 4.644 4.470 -0.001 0.000 0.277 48 S C 0.146 174.737 174.600 -0.016 0.000 1.346 48 S CA 0.294 58.493 58.200 -0.002 0.000 1.034 48 S CB 0.999 64.203 63.200 0.008 0.000 0.879 48 S HN 0.142 nan 8.310 nan 0.000 0.528 49 K N 2.192 122.558 120.400 -0.056 0.000 2.206 49 K HA 0.283 4.603 4.320 -0.001 0.000 0.264 49 K C -0.625 175.967 176.600 -0.013 0.000 0.967 49 K CA -0.457 55.783 56.287 -0.078 0.000 0.844 49 K CB 1.453 33.802 32.500 -0.252 0.000 1.099 49 K HN 0.670 nan 8.250 nan 0.000 0.441 50 Q N 3.334 123.166 119.800 0.053 0.000 2.325 50 Q HA 0.208 4.548 4.340 -0.001 0.000 0.270 50 Q C -1.316 174.753 176.000 0.114 0.000 1.020 50 Q CA -1.010 54.828 55.803 0.058 0.000 0.785 50 Q CB 1.026 29.789 28.738 0.041 0.000 1.259 50 Q HN 0.266 nan 8.270 nan 0.000 0.452 51 K N 1.377 121.833 120.400 0.093 0.000 2.382 51 K HA 0.393 4.713 4.320 -0.001 0.000 0.275 51 K C -0.670 175.992 176.600 0.103 0.000 1.009 51 K CA -0.365 55.994 56.287 0.120 0.000 0.970 51 K CB 1.251 33.797 32.500 0.077 0.000 0.934 51 K HN 0.323 nan 8.250 nan 0.000 0.479 52 V N 0.490 120.476 119.914 0.121 0.000 3.147 52 V HA 0.647 4.767 4.120 -0.001 0.000 0.306 52 V C -1.123 175.036 176.094 0.110 0.000 1.209 52 V CA -1.091 61.266 62.300 0.095 0.000 1.023 52 V CB 2.174 34.051 31.823 0.089 0.000 1.059 52 V HN 0.991 nan 8.190 nan 0.000 0.435 53 A N 4.458 127.331 122.820 0.087 0.000 2.565 53 A HA 0.369 4.689 4.320 -0.001 0.000 0.237 53 A C 0.432 178.114 177.584 0.164 0.000 1.053 53 A CA 0.211 52.305 52.037 0.094 0.000 0.755 53 A CB -0.185 18.852 19.000 0.061 0.000 0.980 53 A HN 0.842 nan 8.150 nan 0.000 0.506 54 R N 2.108 122.685 120.500 0.128 0.000 2.585 54 R HA 0.285 4.625 4.340 -0.001 0.000 0.275 54 R C 0.217 176.623 176.300 0.178 0.000 1.018 54 R CA 0.698 56.870 56.100 0.119 0.000 1.072 54 R CB 0.159 30.494 30.300 0.059 0.000 0.953 54 R HN 0.993 nan 8.270 nan 0.000 0.419 55 H N 0.521 119.597 119.070 0.009 0.000 3.014 55 H HA 0.276 4.832 4.556 -0.001 0.000 0.337 55 H C -1.444 173.877 175.328 -0.010 0.000 1.320 55 H CA -1.131 54.912 56.048 -0.009 0.000 1.128 55 H CB 0.900 30.639 29.762 -0.038 0.000 1.862 55 H HN 0.423 nan 8.280 nan 0.000 0.536 56 I N 1.820 122.363 120.570 -0.046 0.000 2.342 56 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 56 I C -0.277 175.713 176.117 -0.211 0.000 1.010 56 I CA -0.018 61.200 61.300 -0.137 0.000 1.308 56 I CB 0.215 38.144 38.000 -0.119 0.000 1.400 56 I HN 0.522 nan 8.210 nan 0.000 0.488 57 R N 4.729 125.066 120.500 -0.272 0.000 2.832 57 R HA 0.810 5.150 4.340 -0.001 0.000 0.271 57 R C -0.491 175.594 176.300 -0.357 0.000 0.996 57 R CA -1.109 54.750 56.100 -0.402 0.000 0.977 57 R CB 1.859 31.720 30.300 -0.732 0.000 1.168 57 R HN 0.800 nan 8.270 nan 0.000 0.482 58 G N -0.308 108.231 108.800 -0.436 0.000 2.542 58 G HA2 0.265 4.225 3.960 -0.001 0.000 0.311 58 G HA3 0.265 4.225 3.960 -0.001 0.000 0.311 58 G C -0.962 173.736 174.900 -0.336 0.000 1.298 58 G CA -0.420 44.459 45.100 -0.368 0.000 0.973 58 G HN 0.669 nan 8.290 nan 0.000 0.487 59 c N 4.444 122.917 118.600 -0.211 0.000 3.057 59 c HA 0.249 4.819 4.570 -0.001 0.000 0.563 59 c C 2.156 176.163 174.090 -0.138 0.000 1.129 59 c CA -0.182 56.050 56.329 -0.162 0.000 1.284 59 c CB -2.249 40.214 42.510 -0.078 0.000 1.532 59 c HN 0.642 nan 8.230 nan 0.000 0.631 60 V N 0.206 120.002 119.914 -0.196 0.000 2.626 60 V HA -0.121 3.999 4.120 -0.001 0.000 0.252 60 V C 2.113 178.173 176.094 -0.056 0.000 1.067 60 V CA 2.098 64.322 62.300 -0.128 0.000 1.081 60 V CB -1.582 30.133 31.823 -0.180 0.000 0.686 60 V HN 0.765 nan 8.190 nan 0.000 0.468 61 c N 0.179 118.741 118.600 -0.064 0.000 2.422 61 c HA -0.020 4.550 4.570 -0.001 0.000 0.286 61 c C 2.609 176.706 174.090 0.011 0.000 1.412 61 c CA 1.268 57.590 56.329 -0.012 0.000 1.786 61 c CB -1.545 40.960 42.510 -0.008 0.000 1.835 61 c HN 0.600 nan 8.230 nan 0.000 0.533 62 K N 0.157 120.556 120.400 -0.001 0.000 2.400 62 K HA 0.167 4.487 4.320 -0.001 0.000 0.194 62 K C 1.522 178.133 176.600 0.019 0.000 1.033 62 K CA 0.571 56.866 56.287 0.013 0.000 1.021 62 K CB 0.079 32.584 32.500 0.008 0.000 0.808 62 K HN 0.524 nan 8.250 nan 0.000 0.505 63 L N -0.282 120.951 121.223 0.017 0.000 2.357 63 L HA 0.112 4.452 4.340 -0.001 0.000 0.211 63 L C 0.553 177.446 176.870 0.038 0.000 1.075 63 L CA 0.530 55.386 54.840 0.027 0.000 0.830 63 L CB 0.282 42.358 42.059 0.028 0.000 0.996 63 L HN -0.079 nan 8.230 nan 0.000 0.467 64 K N -0.312 120.113 120.400 0.041 0.000 2.536 64 K HA 0.374 4.693 4.320 -0.001 0.000 0.269 64 K C -2.662 173.974 176.600 0.058 0.000 0.965 64 K CA -1.810 54.508 56.287 0.052 0.000 0.860 64 K CB 2.711 35.245 32.500 0.056 0.000 1.423 64 K HN -0.318 nan 8.250 nan 0.000 0.438 65 P HA 0.112 nan 4.420 nan 0.000 0.271 65 P C -0.597 176.760 177.300 0.095 0.000 1.216 65 P CA -0.297 62.858 63.100 0.091 0.000 0.776 65 P CB 0.504 32.268 31.700 0.107 0.000 0.881 66 c N 2.567 121.231 118.600 0.107 0.000 2.454 66 c HA 0.606 5.176 4.570 -0.001 0.000 0.336 66 c C 0.300 174.491 174.090 0.167 0.000 1.189 66 c CA -0.358 56.035 56.329 0.108 0.000 1.877 66 c CB 1.643 44.196 42.510 0.071 0.000 2.348 66 c HN 0.476 nan 8.230 nan 0.000 0.508 67 V N 1.202 121.228 119.914 0.188 0.000 2.487 67 V HA 0.650 4.769 4.120 -0.001 0.000 0.298 67 V C -0.392 175.888 176.094 0.310 0.000 1.028 67 V CA -0.792 61.685 62.300 0.295 0.000 0.860 67 V CB 1.340 33.387 31.823 0.374 0.000 0.991 67 V HN 0.875 nan 8.190 nan 0.000 0.427 68 R N 3.863 124.537 120.500 0.290 0.000 2.220 68 R HA 0.501 4.840 4.340 -0.001 0.000 0.340 68 R C -1.337 175.098 176.300 0.227 0.000 1.076 68 R CA -0.007 56.182 56.100 0.148 0.000 0.920 68 R CB -0.026 30.189 30.300 -0.141 0.000 1.062 68 R HN 0.644 nan 8.270 nan 0.000 0.469 69 F N 2.687 122.646 119.950 0.014 0.000 2.408 69 F HA 0.310 4.836 4.527 -0.001 0.000 0.325 69 F C 0.998 176.784 175.800 -0.022 0.000 1.082 69 F CA -1.247 56.762 58.000 0.015 0.000 1.032 69 F CB 1.381 40.435 39.000 0.090 0.000 1.259 69 F HN 0.582 nan 8.300 nan 0.000 0.503 70 c N -0.245 118.340 118.600 -0.025 0.000 2.504 70 c HA 0.203 4.772 4.570 -0.001 0.000 0.279 70 c C 0.509 174.629 174.090 0.051 0.000 1.358 70 c CA -0.284 56.007 56.329 -0.063 0.000 1.747 70 c CB -0.996 41.368 42.510 -0.243 0.000 2.037 70 c HN 0.676 nan 8.230 nan 0.000 0.503 71 c N -1.865 116.816 118.600 0.136 0.000 3.285 71 c HA 0.505 5.074 4.570 -0.001 0.000 0.320 71 c C -2.650 171.521 174.090 0.134 0.000 1.411 71 c CA -1.168 55.220 56.329 0.098 0.000 1.429 71 c CB 0.780 43.307 42.510 0.028 0.000 1.812 71 c HN 0.085 nan 8.230 nan 0.000 0.454 72 P HA 0.038 nan 4.420 nan 0.000 0.270 72 P C 0.857 178.152 177.300 -0.008 0.000 1.227 72 P CA 0.380 63.213 63.100 -0.445 0.000 0.788 72 P CB 0.183 31.258 31.700 -1.042 0.000 0.926 73 H N 1.872 120.953 119.070 0.018 0.000 2.422 73 H HA -0.168 4.388 4.556 -0.001 0.000 0.298 73 H C 0.300 175.918 175.328 0.483 0.000 1.098 73 H CA 2.127 58.373 56.048 0.329 0.000 1.315 73 H CB -0.685 29.299 29.762 0.369 0.000 1.382 73 H HN 0.347 nan 8.280 nan 0.000 0.523 74 D N -0.291 119.857 120.400 -0.419 0.000 2.358 74 D HA 0.068 4.708 4.640 -0.001 0.000 0.224 74 D C -0.154 176.156 176.300 0.017 0.000 1.123 74 D CA -0.394 53.433 54.000 -0.289 0.000 0.833 74 D CB -0.721 39.778 40.800 -0.501 0.000 0.946 74 D HN 0.328 nan 8.370 nan 0.000 0.505 75 H N -0.304 118.749 119.070 -0.028 0.000 2.496 75 H HA 0.614 5.170 4.556 -0.000 0.000 0.342 75 H C -0.399 174.961 175.328 0.053 0.000 1.170 75 H CA -0.666 55.372 56.048 -0.017 0.000 1.274 75 H CB 1.163 30.922 29.762 -0.004 0.000 1.538 75 H HN -0.042 nan 8.280 nan 0.000 0.542 76 I N 0.637 121.278 120.570 0.117 0.000 3.067 76 I HA 0.348 4.517 4.170 -0.001 0.000 0.312 76 I C -0.682 175.498 176.117 0.103 0.000 1.073 76 I CA -0.845 60.505 61.300 0.083 0.000 1.016 76 I CB 1.679 39.700 38.000 0.036 0.000 1.227 76 I HN 0.544 nan 8.210 nan 0.000 0.456 77 M N 3.426 123.045 119.600 0.031 0.000 2.227 77 M HA 0.388 4.868 4.480 -0.001 0.000 0.335 77 M C -1.769 174.532 176.300 0.002 0.000 1.053 77 M CA -0.326 54.975 55.300 0.001 0.000 0.973 77 M CB 0.936 33.458 32.600 -0.130 0.000 1.623 77 M HN 0.431 nan 8.290 nan 0.000 0.434 78 D N 3.551 123.945 120.400 -0.011 0.000 2.440 78 D HA 0.265 4.905 4.640 -0.001 0.000 0.239 78 D C -0.544 175.698 176.300 -0.097 0.000 1.084 78 D CA 0.300 54.249 54.000 -0.085 0.000 0.843 78 D CB 0.695 41.342 40.800 -0.255 0.000 1.097 78 D HN 0.716 nan 8.370 nan 0.000 0.531 79 N N 3.546 122.210 118.700 -0.060 0.000 2.705 79 N HA -0.222 4.518 4.740 -0.001 0.000 0.255 79 N C 0.894 176.383 175.510 -0.034 0.000 1.008 79 N CA 1.795 54.820 53.050 -0.042 0.000 0.742 79 N CB -1.046 37.405 38.487 -0.061 0.000 0.906 79 N HN 0.857 nan 8.380 nan 0.000 0.541 80 G N -2.475 106.310 108.800 -0.025 0.000 2.184 80 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.264 80 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.264 80 G C -0.004 174.878 174.900 -0.030 0.000 0.975 80 G CA 0.448 45.533 45.100 -0.025 0.000 0.642 80 G HN 0.855 nan 8.290 nan 0.000 0.536 81 V N 0.645 120.538 119.914 -0.034 0.000 2.604 81 V HA 0.501 4.621 4.120 -0.001 0.000 0.305 81 V C 1.044 177.156 176.094 0.030 0.000 1.043 81 V CA -0.876 61.417 62.300 -0.011 0.000 0.888 81 V CB 1.714 33.519 31.823 -0.030 0.000 0.995 81 V HN 0.399 nan 8.190 nan 0.000 0.429 82 c N 4.373 123.020 118.600 0.077 0.000 2.657 82 c HA 0.284 4.853 4.570 -0.001 0.000 0.420 82 c C -0.214 174.042 174.090 0.277 0.000 1.323 82 c CA 0.003 56.438 56.329 0.176 0.000 1.894 82 c CB -0.865 41.755 42.510 0.184 0.000 2.681 82 c HN 0.772 nan 8.230 nan 0.000 0.613 83 Y N 2.273 122.621 120.300 0.081 0.000 2.331 83 Y HA 0.319 4.869 4.550 -0.001 0.000 0.326 83 Y C -0.395 175.288 175.900 -0.362 0.000 1.020 83 Y CA -1.341 56.709 58.100 -0.083 0.000 1.136 83 Y CB 0.818 39.236 38.460 -0.071 0.000 1.157 83 Y HN 0.748 nan 8.280 nan 0.000 0.444 84 D N 3.963 123.929 120.400 -0.724 0.000 2.558 84 D HA 0.136 4.776 4.640 -0.001 0.000 0.221 84 D C -0.376 175.468 176.300 -0.760 0.000 1.143 84 D CA 0.476 53.827 54.000 -1.082 0.000 1.010 84 D CB -0.284 39.969 40.800 -0.911 0.000 1.068 84 D HN 0.555 nan 8.370 nan 0.000 0.511 85 N N 2.192 120.415 118.700 -0.795 0.000 2.390 85 N HA 0.157 4.897 4.740 -0.001 0.000 0.259 85 N C -0.825 174.435 175.510 -0.417 0.000 1.395 85 N CA -0.282 52.328 53.050 -0.733 0.000 0.852 85 N CB 0.186 37.825 38.487 -1.413 0.000 1.371 85 N HN 0.326 nan 8.380 nan 0.000 0.491 86 M N 1.286 120.699 119.600 -0.310 0.000 2.162 86 M HA 0.203 4.682 4.480 -0.001 0.000 0.356 86 M C 0.583 176.785 176.300 -0.163 0.000 1.303 86 M CA -0.285 54.894 55.300 -0.202 0.000 1.116 86 M CB 0.997 33.486 32.600 -0.184 0.000 1.632 86 M HN 0.234 nan 8.290 nan 0.000 0.469 87 S N 1.648 117.275 115.700 -0.121 0.000 2.589 87 S HA 0.076 4.546 4.470 -0.001 0.000 0.265 87 S C 0.598 175.151 174.600 -0.078 0.000 1.342 87 S CA -0.698 57.447 58.200 -0.092 0.000 1.005 87 S CB 0.720 63.880 63.200 -0.067 0.000 0.909 87 S HN 0.666 nan 8.310 nan 0.000 0.555 88 D N 0.615 120.978 120.400 -0.061 0.000 2.182 88 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 88 D C 1.651 177.930 176.300 -0.035 0.000 0.986 88 D CA 1.474 55.447 54.000 -0.046 0.000 0.847 88 D CB -0.251 40.528 40.800 -0.034 0.000 0.942 88 D HN 0.866 nan 8.370 nan 0.000 0.467 89 E N 0.991 121.171 120.200 -0.034 0.000 2.028 89 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 89 E C 1.764 178.348 176.600 -0.027 0.000 0.988 89 E CA 0.891 57.277 56.400 -0.023 0.000 0.799 89 E CB 0.143 29.831 29.700 -0.019 0.000 0.755 89 E HN 0.264 nan 8.360 nan 0.000 0.447 90 E N 0.441 120.615 120.200 -0.042 0.000 2.118 90 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 90 E C 2.265 178.824 176.600 -0.070 0.000 0.992 90 E CA 0.992 57.361 56.400 -0.052 0.000 0.804 90 E CB -0.089 29.569 29.700 -0.069 0.000 0.741 90 E HN 0.345 nan 8.360 nan 0.000 0.458 91 L N 0.279 121.457 121.223 -0.075 0.000 2.191 91 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 91 L C 2.426 179.280 176.870 -0.027 0.000 1.103 91 L CA 0.855 55.651 54.840 -0.074 0.000 0.769 91 L CB -0.334 41.689 42.059 -0.059 0.000 0.908 91 L HN 0.165 nan 8.230 nan 0.000 0.438 92 A N 0.723 123.536 122.820 -0.012 0.000 1.943 92 A HA -0.129 4.191 4.320 -0.001 0.000 0.213 92 A C 2.097 179.696 177.584 0.025 0.000 1.181 92 A CA 1.001 53.047 52.037 0.014 0.000 0.653 92 A CB -0.197 18.811 19.000 0.012 0.000 0.833 92 A HN 0.551 nan 8.150 nan 0.000 0.451 93 E N 0.644 120.852 120.200 0.012 0.000 2.442 93 E HA 0.118 4.468 4.350 -0.001 0.000 0.195 93 E C 1.018 177.635 176.600 0.030 0.000 1.030 93 E CA -0.119 56.297 56.400 0.025 0.000 0.869 93 E CB -0.556 29.155 29.700 0.019 0.000 0.857 93 E HN 0.616 nan 8.360 nan 0.000 0.505 94 L N 0.964 122.188 121.223 0.001 0.000 2.461 94 L HA 0.235 4.575 4.340 -0.001 0.000 0.272 94 L C -0.235 176.659 176.870 0.039 0.000 1.197 94 L CA -0.313 54.524 54.840 -0.005 0.000 0.836 94 L CB 0.741 42.731 42.059 -0.115 0.000 1.105 94 L HN -0.105 nan 8.230 nan 0.000 0.477 95 D N 5.283 125.728 120.400 0.075 0.000 2.352 95 D HA 0.233 4.873 4.640 -0.001 0.000 0.245 95 D C -1.695 174.655 176.300 0.084 0.000 1.224 95 D CA -2.212 51.866 54.000 0.131 0.000 0.879 95 D CB 1.219 42.108 40.800 0.149 0.000 1.057 95 D HN 0.463 nan 8.370 nan 0.000 0.491 96 P HA 0.088 nan 4.420 nan 0.000 0.255 96 P C -0.318 176.794 177.300 -0.313 0.000 1.248 96 P CA -0.179 62.819 63.100 -0.171 0.000 0.807 96 P CB -0.091 31.359 31.700 -0.416 0.000 1.150 97 F N 0.376 120.399 119.950 0.121 0.000 2.399 97 F HA 0.400 4.927 4.527 -0.000 0.000 0.334 97 F C 0.871 176.758 175.800 0.145 0.000 1.097 97 F CA -0.909 57.170 58.000 0.132 0.000 1.076 97 F CB 1.266 40.335 39.000 0.114 0.000 1.162 97 F HN -0.321 nan 8.300 nan 0.000 0.495 98 L N 3.083 124.520 121.223 0.357 0.000 2.346 98 L HA 0.440 4.779 4.340 -0.001 0.000 0.274 98 L C -0.674 176.334 176.870 0.231 0.000 1.007 98 L CA -0.999 54.009 54.840 0.280 0.000 0.818 98 L CB 1.654 43.892 42.059 0.297 0.000 1.284 98 L HN 0.533 nan 8.230 nan 0.000 0.424 99 N N 2.860 121.657 118.700 0.162 0.000 2.462 99 N HA 0.267 5.007 4.740 -0.001 0.000 0.242 99 N C -0.675 174.881 175.510 0.077 0.000 1.010 99 N CA -0.159 52.943 53.050 0.086 0.000 0.939 99 N CB 1.805 40.294 38.487 0.004 0.000 1.127 99 N HN 0.323 nan 8.380 nan 0.000 0.509 100 V N 0.217 120.184 119.914 0.089 0.000 2.435 100 V HA 0.556 4.676 4.120 -0.001 0.000 0.290 100 V C 0.303 176.417 176.094 0.033 0.000 1.030 100 V CA -0.546 61.802 62.300 0.080 0.000 0.881 100 V CB 1.513 33.421 31.823 0.142 0.000 0.983 100 V HN 0.390 nan 8.190 nan 0.000 0.445 101 T N 7.439 121.967 114.554 -0.042 0.000 2.780 101 T HA 0.565 4.915 4.350 -0.001 0.000 0.294 101 T C 0.155 174.946 174.700 0.153 0.000 0.949 101 T CA -0.138 61.942 62.100 -0.034 0.000 1.074 101 T CB 0.615 69.304 68.868 -0.298 0.000 0.910 101 T HN 0.639 nan 8.240 nan 0.000 0.501 102 L N 2.183 123.494 121.223 0.146 0.000 2.469 102 L HA 0.339 4.678 4.340 -0.001 0.000 0.253 102 L C 1.529 178.509 176.870 0.184 0.000 1.143 102 L CA -0.922 54.016 54.840 0.162 0.000 0.804 102 L CB 0.394 42.516 42.059 0.104 0.000 1.214 102 L HN 0.552 nan 8.230 nan 0.000 0.476 103 D N 0.539 121.015 120.400 0.127 0.000 2.218 103 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 103 D C 1.104 177.439 176.300 0.058 0.000 0.976 103 D CA 1.292 55.338 54.000 0.077 0.000 0.853 103 D CB -0.077 40.748 40.800 0.042 0.000 0.939 103 D HN 0.627 nan 8.370 nan 0.000 0.481 104 D N -0.798 119.639 120.400 0.061 0.000 2.336 104 D HA 0.073 4.712 4.640 -0.001 0.000 0.229 104 D C 1.531 177.861 176.300 0.051 0.000 1.061 104 D CA 0.742 54.768 54.000 0.043 0.000 0.875 104 D CB -0.057 40.765 40.800 0.035 0.000 0.904 104 D HN 0.207 nan 8.370 nan 0.000 0.525 105 G N 0.024 108.874 108.800 0.083 0.000 2.199 105 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.254 105 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.254 105 G C 0.476 175.414 174.900 0.064 0.000 0.982 105 G CA 0.500 45.654 45.100 0.090 0.000 0.632 105 G HN 0.855 nan 8.290 nan 0.000 0.529 106 S N -0.863 114.869 115.700 0.054 0.000 2.645 106 S HA 0.744 5.214 4.470 -0.001 0.000 0.266 106 S C 0.132 174.751 174.600 0.031 0.000 1.258 106 S CA -0.075 58.145 58.200 0.034 0.000 0.990 106 S CB 2.368 65.586 63.200 0.031 0.000 0.967 106 S HN 1.040 nan 8.310 nan 0.000 0.556 107 V N 1.356 121.279 119.914 0.014 0.000 2.513 107 V HA 0.732 4.852 4.120 -0.001 0.000 0.299 107 V C 0.017 176.123 176.094 0.021 0.000 1.035 107 V CA -0.516 61.788 62.300 0.007 0.000 0.889 107 V CB 1.474 33.287 31.823 -0.017 0.000 0.988 107 V HN 0.999 nan 8.190 nan 0.000 0.440 108 S N 4.334 120.057 115.700 0.039 0.000 2.536 108 S HA 0.608 5.078 4.470 -0.001 0.000 0.287 108 S C -0.669 173.978 174.600 0.079 0.000 1.101 108 S CA -0.849 57.383 58.200 0.054 0.000 0.950 108 S CB 1.414 64.655 63.200 0.069 0.000 1.056 108 S HN 0.704 nan 8.310 nan 0.000 0.481 109 R N 2.900 123.446 120.500 0.076 0.000 2.202 109 R HA 0.456 4.796 4.340 -0.001 0.000 0.334 109 R C -0.461 175.979 176.300 0.233 0.000 1.036 109 R CA -0.597 55.581 56.100 0.129 0.000 0.878 109 R CB 0.640 30.942 30.300 0.005 0.000 1.067 109 R HN 0.432 nan 8.270 nan 0.000 0.457 110 R N 2.016 122.702 120.500 0.310 0.000 2.480 110 R HA 0.139 4.478 4.340 -0.001 0.000 0.306 110 R C -0.665 175.870 176.300 0.393 0.000 0.958 110 R CA -1.060 55.232 56.100 0.321 0.000 0.861 110 R CB 1.453 31.889 30.300 0.228 0.000 1.171 110 R HN 0.616 nan 8.270 nan 0.000 0.445 111 H N 2.958 122.182 119.070 0.256 0.000 2.975 111 H HA -0.040 4.516 4.556 -0.001 0.000 0.303 111 H C 1.311 176.651 175.328 0.019 0.000 1.023 111 H CA 0.130 56.169 56.048 -0.014 0.000 1.473 111 H CB 0.311 29.999 29.762 -0.124 0.000 1.498 111 H HN 0.636 nan 8.280 nan 0.000 0.549 112 F N 3.968 123.784 119.950 -0.223 0.000 2.147 112 F HA -0.212 4.314 4.527 -0.001 0.000 0.301 112 F C 1.861 177.638 175.800 -0.038 0.000 1.084 112 F CA 1.775 59.744 58.000 -0.051 0.000 1.268 112 F CB -0.086 38.919 39.000 0.009 0.000 1.009 112 F HN 0.454 nan 8.300 nan 0.000 0.486 113 K N 0.034 119.786 120.400 -1.081 0.000 2.214 113 K HA -0.004 4.316 4.320 -0.001 0.000 0.201 113 K C 1.634 178.056 176.600 -0.296 0.000 1.049 113 K CA 0.813 56.590 56.287 -0.850 0.000 0.978 113 K CB -0.025 31.755 32.500 -1.200 0.000 0.842 113 K HN 0.212 nan 8.250 nan 0.000 0.474 114 N N 1.140 119.800 118.700 -0.067 0.000 2.333 114 N HA -0.073 4.667 4.740 -0.001 0.000 0.178 114 N C 0.707 176.177 175.510 -0.065 0.000 1.018 114 N CA 0.984 53.930 53.050 -0.173 0.000 0.882 114 N CB 0.276 38.529 38.487 -0.389 0.000 0.984 114 N HN 0.348 nan 8.380 nan 0.000 0.434 115 E N -0.080 120.137 120.200 0.029 0.000 2.476 115 E HA 0.250 4.599 4.350 -0.001 0.000 0.199 115 E C -0.063 176.575 176.600 0.062 0.000 1.021 115 E CA 0.086 56.523 56.400 0.061 0.000 0.907 115 E CB 0.774 30.553 29.700 0.131 0.000 0.974 115 E HN 0.179 nan 8.360 nan 0.000 0.489 116 L N 0.655 121.901 121.223 0.039 0.000 2.376 116 L HA 0.503 4.843 4.340 -0.001 0.000 0.258 116 L C -0.547 176.329 176.870 0.011 0.000 1.013 116 L CA -0.996 53.877 54.840 0.055 0.000 0.822 116 L CB 2.253 44.377 42.059 0.108 0.000 1.388 116 L HN -0.101 nan 8.230 nan 0.000 0.413 117 I N 1.901 122.496 120.570 0.042 0.000 2.312 117 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 117 I C -0.294 175.846 176.117 0.038 0.000 1.031 117 I CA -0.668 60.659 61.300 0.044 0.000 1.293 117 I CB 1.530 39.585 38.000 0.091 0.000 1.403 117 I HN 0.181 nan 8.210 nan 0.000 0.484 118 V N 7.277 127.192 119.914 0.003 0.000 2.470 118 V HA 0.072 4.191 4.120 -0.001 0.000 0.276 118 V C 0.282 176.423 176.094 0.078 0.000 1.040 118 V CA -0.303 61.990 62.300 -0.012 0.000 1.008 118 V CB 0.661 32.411 31.823 -0.120 0.000 0.990 118 V HN 0.692 nan 8.190 nan 0.000 0.477 119 Q N 5.899 125.735 119.800 0.060 0.000 2.340 119 Q HA 0.272 4.611 4.340 -0.001 0.000 0.259 119 Q C 0.285 176.306 176.000 0.034 0.000 0.964 119 Q CA -0.323 55.437 55.803 -0.071 0.000 0.900 119 Q CB 1.227 29.908 28.738 -0.095 0.000 1.228 119 Q HN 1.000 nan 8.270 nan 0.000 0.449 120 W N 2.931 124.222 121.300 -0.014 0.000 2.555 120 W HA 0.151 4.811 4.660 -0.001 0.000 0.324 120 W C 0.036 176.524 176.519 -0.051 0.000 0.973 120 W CA -0.027 57.316 57.345 -0.002 0.000 1.481 120 W CB 0.308 29.763 29.460 -0.009 0.000 1.064 120 W HN 0.581 nan 8.180 nan 0.000 0.543 121 D N 1.903 121.878 120.400 -0.709 0.000 2.340 121 D HA 0.097 4.737 4.640 -0.001 0.000 0.217 121 D C 0.369 176.491 176.300 -0.296 0.000 1.081 121 D CA 0.024 53.691 54.000 -0.554 0.000 0.842 121 D CB -0.443 39.737 40.800 -1.032 0.000 0.934 121 D HN 0.114 nan 8.370 nan 0.000 0.511 122 L N 1.328 122.402 121.223 -0.247 0.000 2.436 122 L HA 0.291 4.631 4.340 -0.001 0.000 0.265 122 L C -1.671 175.176 176.870 -0.038 0.000 1.168 122 L CA -1.797 52.918 54.840 -0.208 0.000 0.815 122 L CB 0.078 42.014 42.059 -0.206 0.000 1.109 122 L HN -0.111 nan 8.230 nan 0.000 0.462 123 P HA -0.008 nan 4.420 nan 0.000 0.269 123 P C -0.466 176.900 177.300 0.110 0.000 1.209 123 P CA -0.512 62.638 63.100 0.083 0.000 0.776 123 P CB 0.651 32.424 31.700 0.121 0.000 0.876 124 M N 5.883 125.521 119.600 0.064 0.000 2.248 124 M HA 0.064 4.543 4.480 -0.001 0.000 0.345 124 M C -1.356 174.972 176.300 0.046 0.000 1.243 124 M CA -1.681 53.639 55.300 0.032 0.000 1.090 124 M CB -0.122 32.484 32.600 0.011 0.000 1.683 124 M HN 0.233 nan 8.290 nan 0.000 0.450 125 P HA -0.058 nan 4.420 nan 0.000 0.218 125 P C -0.198 177.110 177.300 0.013 0.000 1.148 125 P CA 1.131 64.234 63.100 0.005 0.000 0.822 125 P CB -0.293 31.377 31.700 -0.050 0.000 0.784 126 c N -4.554 114.052 118.600 0.010 0.000 3.165 126 c HA 0.437 5.007 4.570 -0.001 0.000 0.345 126 c C -1.200 172.901 174.090 0.018 0.000 1.367 126 c CA -1.254 55.087 56.329 0.021 0.000 1.205 126 c CB 0.721 43.247 42.510 0.027 0.000 1.447 126 c HN -0.050 nan 8.230 nan 0.000 0.451 127 D N 0.184 120.599 120.400 0.024 0.000 2.329 127 D HA 0.492 5.132 4.640 -0.001 0.000 0.246 127 D C 1.091 177.413 176.300 0.036 0.000 1.111 127 D CA 1.631 55.645 54.000 0.023 0.000 0.941 127 D CB 1.094 41.907 40.800 0.021 0.000 1.169 127 D HN 1.978 nan 8.370 nan 0.000 0.441 128 G N 1.588 110.411 108.800 0.038 0.000 2.386 128 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.295 128 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.295 128 G C 0.354 175.313 174.900 0.098 0.000 0.979 128 G CA 0.284 45.421 45.100 0.062 0.000 1.193 128 G HN 0.349 nan 8.290 nan 0.000 0.508 129 M N -0.627 119.028 119.600 0.091 0.000 2.228 129 M HA 0.622 5.102 4.480 -0.001 0.000 0.326 129 M C 0.859 177.262 176.300 0.172 0.000 1.122 129 M CA -0.384 54.971 55.300 0.092 0.000 1.161 129 M CB 0.621 33.244 32.600 0.039 0.000 1.437 129 M HN 0.446 nan 8.290 nan 0.000 0.465 130 F N 0.336 120.310 119.950 0.040 0.000 2.523 130 F HA 0.756 5.283 4.527 -0.001 0.000 0.329 130 F C -0.936 174.816 175.800 -0.080 0.000 1.061 130 F CA -1.383 56.595 58.000 -0.036 0.000 0.967 130 F CB 0.568 39.497 39.000 -0.119 0.000 1.218 130 F HN 0.521 nan 8.300 nan 0.000 0.480 131 Y N 0.585 120.794 120.300 -0.151 0.000 2.528 131 Y HA 0.798 5.348 4.550 -0.001 0.000 0.335 131 Y C -1.538 174.292 175.900 -0.118 0.000 1.093 131 Y CA -2.011 55.813 58.100 -0.460 0.000 1.134 131 Y CB 1.069 39.105 38.460 -0.707 0.000 1.253 131 Y HN 0.683 nan 8.280 nan 0.000 0.478 132 L N 2.840 124.063 121.223 -0.001 0.000 2.295 132 L HA 0.335 4.675 4.340 -0.001 0.000 0.285 132 L C -0.789 176.273 176.870 0.320 0.000 1.035 132 L CA -0.660 54.248 54.840 0.114 0.000 0.806 132 L CB 1.343 43.459 42.059 0.095 0.000 1.214 132 L HN 0.713 nan 8.230 nan 0.000 0.426 133 D N 2.545 123.127 120.400 0.303 0.000 2.472 133 D HA 0.059 4.699 4.640 -0.001 0.000 0.234 133 D C 0.680 177.093 176.300 0.188 0.000 1.088 133 D CA -0.462 53.768 54.000 0.384 0.000 0.882 133 D CB 0.772 41.839 40.800 0.444 0.000 1.037 133 D HN 0.503 nan 8.370 nan 0.000 0.520 134 N N 3.205 122.012 118.700 0.178 0.000 2.626 134 N HA -0.126 4.614 4.740 -0.001 0.000 0.193 134 N C 0.978 176.492 175.510 0.008 0.000 1.213 134 N CA 0.305 53.409 53.050 0.090 0.000 0.914 134 N CB -0.206 38.303 38.487 0.035 0.000 0.994 134 N HN 0.373 nan 8.380 nan 0.000 0.447 135 R N -0.197 120.302 120.500 -0.000 0.000 2.193 135 R HA 0.098 4.438 4.340 -0.001 0.000 0.213 135 R C -0.133 176.170 176.300 0.005 0.000 1.055 135 R CA 0.470 56.558 56.100 -0.020 0.000 0.995 135 R CB 0.138 30.414 30.300 -0.041 0.000 0.893 135 R HN 0.319 nan 8.270 nan 0.000 0.459 136 E N 1.117 121.332 120.200 0.025 0.000 2.249 136 E HA -0.030 4.319 4.350 -0.001 0.000 0.280 136 E C 0.556 177.167 176.600 0.018 0.000 1.016 136 E CA -0.041 56.370 56.400 0.018 0.000 0.830 136 E CB 1.299 31.007 29.700 0.013 0.000 1.081 136 E HN 0.319 nan 8.360 nan 0.000 0.395 137 E N 1.933 122.144 120.200 0.019 0.000 2.209 137 E HA -0.281 4.069 4.350 -0.001 0.000 0.196 137 E C 0.631 177.267 176.600 0.060 0.000 0.993 137 E CA 1.343 57.765 56.400 0.038 0.000 0.819 137 E CB 0.009 29.733 29.700 0.040 0.000 0.745 137 E HN 0.321 nan 8.360 nan 0.000 0.477 138 Q N 0.544 120.357 119.800 0.021 0.000 2.424 138 Q HA 0.048 4.388 4.340 -0.001 0.000 0.204 138 Q C 0.581 176.580 176.000 -0.002 0.000 0.933 138 Q CA 1.035 56.839 55.803 0.002 0.000 0.929 138 Q CB 0.285 28.892 28.738 -0.218 0.000 1.037 138 Q HN 0.235 nan 8.270 nan 0.000 0.511 139 D N 0.176 120.586 120.400 0.017 0.000 2.328 139 D HA 0.026 4.666 4.640 -0.001 0.000 0.221 139 D C -0.290 176.068 176.300 0.097 0.000 1.072 139 D CA 0.076 54.115 54.000 0.065 0.000 0.850 139 D CB 0.310 41.159 40.800 0.081 0.000 0.922 139 D HN -0.028 nan 8.370 nan 0.000 0.516 140 K N 1.006 121.419 120.400 0.022 0.000 2.414 140 K HA 0.167 4.486 4.320 -0.001 0.000 0.272 140 K C 0.026 176.311 176.600 -0.525 0.000 0.993 140 K CA 0.001 56.195 56.287 -0.154 0.000 0.964 140 K CB 0.383 32.884 32.500 0.002 0.000 0.925 140 K HN 0.195 nan 8.250 nan 0.000 0.487 141 Y N -2.833 116.956 120.300 -0.852 0.000 2.638 141 Y HA 0.506 5.055 4.550 -0.000 0.000 0.335 141 Y C -0.937 174.531 175.900 -0.720 0.000 1.155 141 Y CA -1.094 56.362 58.100 -1.074 0.000 1.046 141 Y CB 1.369 39.413 38.460 -0.693 0.000 1.303 141 Y HN 0.321 nan 8.280 nan 0.000 0.460 142 T N 3.276 117.603 114.554 -0.379 0.000 2.848 142 T HA 0.523 4.872 4.350 -0.001 0.000 0.285 142 T C -1.790 172.705 174.700 -0.341 0.000 0.995 142 T CA -0.449 61.476 62.100 -0.292 0.000 0.970 142 T CB 1.415 70.181 68.868 -0.170 0.000 0.976 142 T HN 0.745 nan 8.240 nan 0.000 0.441 143 L N 4.334 125.415 121.223 -0.236 0.000 2.316 143 L HA 0.648 4.987 4.340 -0.001 0.000 0.280 143 L C -1.370 175.426 176.870 -0.124 0.000 1.006 143 L CA -0.533 54.293 54.840 -0.024 0.000 0.836 143 L CB -0.055 42.158 42.059 0.257 0.000 1.221 143 L HN 0.514 nan 8.230 nan 0.000 0.418 144 F N 2.642 122.672 119.950 0.134 0.000 2.389 144 F HA 0.239 4.765 4.527 -0.001 0.000 0.337 144 F C 1.695 177.581 175.800 0.143 0.000 1.112 144 F CA 0.065 58.134 58.000 0.115 0.000 1.192 144 F CB 0.919 39.970 39.000 0.085 0.000 1.185 144 F HN 0.657 nan 8.300 nan 0.000 0.552 145 E N 1.542 121.930 120.200 0.313 0.000 2.160 145 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 145 E C 1.508 178.242 176.600 0.223 0.000 0.991 145 E CA 1.584 58.123 56.400 0.232 0.000 0.810 145 E CB -0.077 29.732 29.700 0.182 0.000 0.742 145 E HN 0.715 nan 8.360 nan 0.000 0.466 146 N N -0.599 118.239 118.700 0.230 0.000 2.515 146 N HA -0.006 4.734 4.740 -0.001 0.000 0.191 146 N C 1.090 176.726 175.510 0.209 0.000 1.182 146 N CA 1.140 54.296 53.050 0.176 0.000 0.879 146 N CB 0.395 38.951 38.487 0.114 0.000 0.984 146 N HN 0.276 nan 8.380 nan 0.000 0.453 147 G N -1.640 107.331 108.800 0.284 0.000 2.254 147 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.225 147 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.225 147 G C 0.128 175.283 174.900 0.424 0.000 1.003 147 G CA 0.221 45.526 45.100 0.342 0.000 0.622 147 G HN 0.469 nan 8.290 nan 0.000 0.507 148 T N 1.468 116.242 114.554 0.367 0.000 2.916 148 T HA 0.458 4.808 4.350 -0.001 0.000 0.303 148 T C -0.514 174.451 174.700 0.441 0.000 1.025 148 T CA 0.447 62.774 62.100 0.378 0.000 1.142 148 T CB 1.051 70.073 68.868 0.256 0.000 0.947 148 T HN 0.476 nan 8.240 nan 0.000 0.544 149 F N 4.151 124.160 119.950 0.099 0.000 2.458 149 F HA 0.629 5.156 4.527 -0.000 0.000 0.336 149 F C -1.208 174.701 175.800 0.182 0.000 1.114 149 F CA -1.645 56.286 58.000 -0.115 0.000 0.987 149 F CB 0.948 39.405 39.000 -0.904 0.000 1.130 149 F HN 0.481 nan 8.300 nan 0.000 0.458 150 F N 7.099 126.752 119.950 -0.494 0.000 2.460 150 F HA 0.510 5.036 4.527 -0.000 0.000 0.341 150 F C -0.721 174.880 175.800 -0.332 0.000 1.130 150 F CA -0.858 57.039 58.000 -0.171 0.000 0.962 150 F CB 0.924 40.000 39.000 0.127 0.000 1.171 150 F HN 0.527 nan 8.300 nan 0.000 0.436 151 R N 5.316 125.483 120.500 -0.556 0.000 2.202 151 R HA 0.245 4.585 4.340 -0.001 0.000 0.334 151 R C 0.704 176.727 176.300 -0.461 0.000 1.036 151 R CA -0.120 55.768 56.100 -0.353 0.000 0.878 151 R CB 0.374 30.692 30.300 0.031 0.000 1.067 151 R HN 0.933 nan 8.270 nan 0.000 0.457 152 H N 3.439 122.283 119.070 -0.378 0.000 2.321 152 H HA -0.188 4.367 4.556 -0.000 0.000 0.300 152 H C 1.354 176.616 175.328 -0.110 0.000 1.087 152 H CA 1.308 57.186 56.048 -0.283 0.000 1.319 152 H CB -0.043 29.676 29.762 -0.073 0.000 1.379 152 H HN 0.594 nan 8.280 nan 0.000 0.501 153 F N 2.793 122.744 119.950 0.001 0.000 2.045 153 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 153 F C 1.626 177.414 175.800 -0.020 0.000 1.114 153 F CA 2.143 60.142 58.000 -0.001 0.000 1.207 153 F CB -0.200 38.802 39.000 0.003 0.000 0.964 153 F HN 0.277 nan 8.300 nan 0.000 0.486 154 D N -1.341 118.975 120.400 -0.139 0.000 2.440 154 D HA 0.078 4.718 4.640 -0.001 0.000 0.216 154 D C 0.250 176.469 176.300 -0.135 0.000 1.150 154 D CA -0.251 53.614 54.000 -0.225 0.000 0.832 154 D CB -0.651 40.102 40.800 -0.078 0.000 0.992 154 D HN 0.388 nan 8.370 nan 0.000 0.502 155 R N -0.165 120.209 120.500 -0.209 0.000 3.301 155 R HA -0.147 4.192 4.340 -0.001 0.000 0.249 155 R C -0.024 176.217 176.300 -0.099 0.000 0.964 155 R CA 0.801 56.725 56.100 -0.293 0.000 0.653 155 R CB -2.229 28.119 30.300 0.080 0.000 1.043 155 R HN 0.400 nan 8.270 nan 0.000 0.454 156 V N -2.698 117.127 119.914 -0.149 0.000 2.630 156 V HA 0.622 4.742 4.120 -0.001 0.000 0.305 156 V C 0.517 176.708 176.094 0.163 0.000 1.046 156 V CA -0.521 61.822 62.300 0.072 0.000 0.934 156 V CB 2.288 34.164 31.823 0.089 0.000 1.003 156 V HN 0.129 nan 8.190 nan 0.000 0.451 157 T N 6.554 121.285 114.554 0.295 0.000 2.767 157 T HA 0.646 4.996 4.350 -0.001 0.000 0.284 157 T C -0.316 174.549 174.700 0.275 0.000 0.973 157 T CA -0.194 62.123 62.100 0.362 0.000 0.996 157 T CB 0.705 69.764 68.868 0.319 0.000 0.927 157 T HN 0.648 nan 8.240 nan 0.000 0.456 158 L N 3.403 124.823 121.223 0.328 0.000 2.346 158 L HA 0.601 4.940 4.340 -0.001 0.000 0.276 158 L C 0.594 177.672 176.870 0.346 0.000 1.006 158 L CA -1.041 53.977 54.840 0.297 0.000 0.817 158 L CB 1.958 44.197 42.059 0.301 0.000 1.272 158 L HN 0.410 nan 8.230 nan 0.000 0.421 159 R N 1.003 121.660 120.500 0.262 0.000 2.549 159 R HA 0.304 4.644 4.340 -0.001 0.000 0.259 159 R C 0.822 177.246 176.300 0.207 0.000 1.095 159 R CA -0.772 55.472 56.100 0.240 0.000 1.148 159 R CB 1.022 31.375 30.300 0.089 0.000 1.181 159 R HN 0.476 nan 8.270 nan 0.000 0.571 160 K N 1.242 121.689 120.400 0.079 0.000 2.360 160 K HA -0.198 4.122 4.320 -0.001 0.000 0.201 160 K C 1.566 177.943 176.600 -0.372 0.000 1.046 160 K CA 1.369 57.537 56.287 -0.198 0.000 0.940 160 K CB -0.008 32.488 32.500 -0.005 0.000 0.748 160 K HN 0.450 nan 8.250 nan 0.000 0.465 161 R N 0.250 120.407 120.500 -0.572 0.000 2.317 161 R HA 0.046 4.385 4.340 -0.001 0.000 0.208 161 R C 0.504 176.626 176.300 -0.297 0.000 0.914 161 R CA 0.508 56.144 56.100 -0.772 0.000 1.060 161 R CB 0.161 29.675 30.300 -1.310 0.000 1.015 161 R HN 0.161 nan 8.270 nan 0.000 0.498 162 E N 0.187 120.285 120.200 -0.171 0.000 2.526 162 E HA 0.116 4.466 4.350 -0.001 0.000 0.208 162 E C -0.921 175.668 176.600 -0.018 0.000 0.997 162 E CA -0.228 56.142 56.400 -0.051 0.000 0.961 162 E CB 0.577 30.293 29.700 0.028 0.000 1.030 162 E HN 0.435 nan 8.360 nan 0.000 0.483 163 Y N -1.134 119.056 120.300 -0.183 0.000 2.638 163 Y HA 0.619 5.169 4.550 -0.000 0.000 0.335 163 Y C -1.160 174.612 175.900 -0.213 0.000 1.155 163 Y CA -2.089 55.829 58.100 -0.304 0.000 1.046 163 Y CB 1.006 39.106 38.460 -0.599 0.000 1.303 163 Y HN -0.019 nan 8.280 nan 0.000 0.460 164 c N 1.103 119.562 118.600 -0.234 0.000 3.241 164 c HA 0.814 5.384 4.570 -0.001 0.000 0.348 164 c C -1.571 172.437 174.090 -0.137 0.000 1.180 164 c CA -1.148 55.032 56.329 -0.248 0.000 1.273 164 c CB 0.628 43.011 42.510 -0.211 0.000 1.620 164 c HN 1.109 nan 8.230 nan 0.000 0.510 165 L N 2.223 123.307 121.223 -0.231 0.000 2.334 165 L HA 0.871 5.211 4.340 -0.001 0.000 0.275 165 L C -0.110 176.226 176.870 -0.889 0.000 1.036 165 L CA 0.009 54.601 54.840 -0.414 0.000 0.807 165 L CB 1.456 43.281 42.059 -0.389 0.000 1.231 165 L HN 0.847 nan 8.230 nan 0.000 0.438 166 Q N -0.013 119.381 119.800 -0.676 0.000 2.479 166 Q HA 0.324 4.664 4.340 -0.001 0.000 0.276 166 Q C -1.357 174.399 176.000 -0.407 0.000 0.989 166 Q CA -0.639 54.738 55.803 -0.710 0.000 0.864 166 Q CB 1.289 29.773 28.738 -0.423 0.000 1.444 166 Q HN 0.533 nan 8.270 nan 0.000 0.388 167 H N 1.112 120.063 119.070 -0.198 0.000 2.948 167 H HA 0.442 4.998 4.556 -0.000 0.000 0.351 167 H C -0.494 174.776 175.328 -0.096 0.000 1.079 167 H CA 0.550 56.531 56.048 -0.113 0.000 1.407 167 H CB 0.554 30.257 29.762 -0.099 0.000 1.373 167 H HN 0.516 nan 8.280 nan 0.000 0.605 168 L N 1.314 122.557 121.223 0.034 0.000 2.506 168 L HA 0.325 4.665 4.340 -0.001 0.000 0.257 168 L C -0.882 175.869 176.870 -0.197 0.000 0.964 168 L CA -0.545 54.185 54.840 -0.183 0.000 0.836 168 L CB 2.289 44.076 42.059 -0.453 0.000 1.384 168 L HN 0.550 nan 8.230 nan 0.000 0.410 169 T N 3.745 118.145 114.554 -0.257 0.000 2.729 169 T HA 0.479 4.829 4.350 -0.001 0.000 0.296 169 T C -0.660 173.881 174.700 -0.266 0.000 0.928 169 T CA 0.245 62.261 62.100 -0.140 0.000 1.045 169 T CB -0.115 68.704 68.868 -0.082 0.000 0.902 169 T HN 0.223 nan 8.240 nan 0.000 0.500 170 F N 1.804 121.727 119.950 -0.045 0.000 2.425 170 F HA 0.696 5.223 4.527 -0.000 0.000 0.331 170 F C 0.470 176.275 175.800 0.008 0.000 1.085 170 F CA -0.895 57.097 58.000 -0.014 0.000 1.028 170 F CB 1.465 40.470 39.000 0.009 0.000 1.177 170 F HN 0.588 nan 8.300 nan 0.000 0.487 171 A N 2.244 125.189 122.820 0.207 0.000 2.491 171 A HA 0.499 4.819 4.320 -0.001 0.000 0.293 171 A C -0.771 176.882 177.584 0.114 0.000 1.047 171 A CA -0.609 51.504 52.037 0.126 0.000 0.735 171 A CB 1.134 20.178 19.000 0.073 0.000 1.281 171 A HN 0.704 nan 8.150 nan 0.000 0.398 172 D N 1.835 122.289 120.400 0.090 0.000 3.161 172 D HA 0.215 4.855 4.640 -0.001 0.000 0.287 172 D C 0.971 177.301 176.300 0.049 0.000 1.343 172 D CA 1.298 55.341 54.000 0.071 0.000 1.070 172 D CB 0.590 41.428 40.800 0.063 0.000 1.188 172 D HN 0.710 nan 8.370 nan 0.000 0.409 173 G N 0.925 109.749 108.800 0.041 0.000 3.378 173 G HA2 0.252 4.212 3.960 -0.001 0.000 0.332 173 G HA3 0.252 4.212 3.960 -0.001 0.000 0.332 173 G C 0.010 174.927 174.900 0.028 0.000 1.490 173 G CA -0.368 44.750 45.100 0.031 0.000 1.068 173 G HN 0.048 nan 8.290 nan 0.000 0.492 174 N N -0.938 117.778 118.700 0.027 0.000 2.717 174 N HA -0.229 4.511 4.740 -0.001 0.000 0.248 174 N C 0.528 176.053 175.510 0.025 0.000 1.099 174 N CA 1.432 54.496 53.050 0.023 0.000 0.843 174 N CB -0.901 37.597 38.487 0.018 0.000 1.155 174 N HN 0.960 nan 8.380 nan 0.000 0.580 175 A N -0.056 122.783 122.820 0.032 0.000 2.330 175 A HA 0.649 4.969 4.320 -0.001 0.000 0.313 175 A C 0.019 177.632 177.584 0.047 0.000 1.124 175 A CA -0.228 51.829 52.037 0.034 0.000 0.774 175 A CB 1.953 20.972 19.000 0.032 0.000 1.198 175 A HN 0.036 nan 8.150 nan 0.000 0.465 176 T N 1.109 115.690 114.554 0.046 0.000 2.863 176 T HA 0.743 5.093 4.350 -0.001 0.000 0.285 176 T C -0.307 174.433 174.700 0.066 0.000 1.009 176 T CA 0.152 62.288 62.100 0.060 0.000 0.989 176 T CB 0.808 69.702 68.868 0.043 0.000 1.004 176 T HN 1.590 nan 8.240 nan 0.000 0.455 177 S N 3.628 119.388 115.700 0.101 0.000 2.556 177 S HA 0.742 5.212 4.470 -0.001 0.000 0.271 177 S C -1.224 173.472 174.600 0.159 0.000 1.135 177 S CA -0.919 57.341 58.200 0.100 0.000 0.858 177 S CB 1.064 64.311 63.200 0.079 0.000 1.114 177 S HN 0.648 nan 8.310 nan 0.000 0.468 178 I N 1.755 122.399 120.570 0.124 0.000 2.404 178 I HA 0.648 4.817 4.170 -0.001 0.000 0.293 178 I C 0.101 176.322 176.117 0.175 0.000 0.992 178 I CA -0.583 60.810 61.300 0.154 0.000 1.149 178 I CB 1.801 39.832 38.000 0.053 0.000 1.315 178 I HN 0.773 nan 8.210 nan 0.000 0.446 179 R N 6.065 126.736 120.500 0.286 0.000 2.774 179 R HA 0.616 4.955 4.340 -0.001 0.000 0.272 179 R C -1.567 174.894 176.300 0.269 0.000 1.000 179 R CA -0.737 55.494 56.100 0.218 0.000 0.906 179 R CB 1.955 32.281 30.300 0.044 0.000 1.227 179 R HN 0.564 nan 8.270 nan 0.000 0.468 180 I N 2.679 123.342 120.570 0.155 0.000 2.416 180 I HA 0.357 4.527 4.170 -0.001 0.000 0.288 180 I C 0.008 176.187 176.117 0.102 0.000 1.051 180 I CA -0.171 61.145 61.300 0.027 0.000 1.375 180 I CB 1.471 39.434 38.000 -0.061 0.000 1.407 180 I HN 0.648 nan 8.210 nan 0.000 0.516 181 A N 9.295 132.147 122.820 0.055 0.000 2.401 181 A HA 0.840 5.159 4.320 -0.001 0.000 0.310 181 A C -2.690 174.826 177.584 -0.113 0.000 1.075 181 A CA -1.641 50.437 52.037 0.069 0.000 0.746 181 A CB 1.557 20.674 19.000 0.195 0.000 1.277 181 A HN 0.407 nan 8.150 nan 0.000 0.425 182 P HA 0.321 nan 4.420 nan 0.000 0.281 182 P C -1.150 175.901 177.300 -0.415 0.000 1.249 182 P CA 0.085 62.979 63.100 -0.344 0.000 0.810 182 P CB 0.739 32.067 31.700 -0.621 0.000 1.008 183 H N 1.851 120.709 119.070 -0.353 0.000 2.529 183 H HA 0.403 4.958 4.556 -0.000 0.000 0.348 183 H C -0.175 174.860 175.328 -0.488 0.000 1.079 183 H CA -0.473 55.356 56.048 -0.365 0.000 1.198 183 H CB 1.771 31.389 29.762 -0.240 0.000 1.521 183 H HN 0.420 nan 8.280 nan 0.000 0.514 184 N N 0.772 119.060 118.700 -0.687 0.000 2.469 184 N HA 0.309 5.049 4.740 -0.001 0.000 0.286 184 N C -0.879 174.357 175.510 -0.457 0.000 1.275 184 N CA -0.375 52.306 53.050 -0.615 0.000 0.790 184 N CB 1.569 39.622 38.487 -0.724 0.000 1.446 184 N HN 0.430 nan 8.380 nan 0.000 0.501 185 c N 1.060 119.598 118.600 -0.102 0.000 2.355 185 c HA 0.305 4.875 4.570 -0.001 0.000 0.332 185 c C 2.060 176.315 174.090 0.274 0.000 1.255 185 c CA -0.561 55.820 56.329 0.088 0.000 1.792 185 c CB 0.564 43.105 42.510 0.051 0.000 2.300 185 c HN 0.709 nan 8.230 nan 0.000 0.515 186 L N 3.068 124.486 121.223 0.326 0.000 2.042 186 L HA 0.064 4.404 4.340 -0.001 0.000 0.210 186 L C 0.800 177.759 176.870 0.148 0.000 1.076 186 L CA 1.906 56.890 54.840 0.240 0.000 0.749 186 L CB -0.296 41.828 42.059 0.109 0.000 0.893 186 L HN 0.739 nan 8.230 nan 0.000 0.432 187 I N -0.376 120.260 120.570 0.110 0.000 2.328 187 I HA 0.336 4.506 4.170 -0.001 0.000 0.287 187 I C 0.062 176.222 176.117 0.070 0.000 1.012 187 I CA -0.525 60.821 61.300 0.077 0.000 1.195 187 I CB 0.753 38.785 38.000 0.054 0.000 1.350 187 I HN -0.198 nan 8.210 nan 0.000 0.464 188 V N 0.000 119.957 119.914 0.071 0.000 2.409 188 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 188 V CA 0.000 62.335 62.300 0.058 0.000 1.235 188 V CB 0.000 31.864 31.823 0.068 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556