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 2nqp_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.289 177.300 -0.019 0.000 1.155 7 P CA 0.000 63.111 63.100 0.019 0.000 0.800 7 P CB 0.000 31.725 31.700 0.041 0.000 0.726 8 P HA 0.332 nan 4.420 nan 0.000 0.271 8 P C -0.964 176.157 177.300 -0.297 0.000 1.216 8 P CA -0.142 62.819 63.100 -0.231 0.000 0.776 8 P CB 0.865 32.371 31.700 -0.324 0.000 0.881 9 V N 3.081 122.790 119.914 -0.342 0.000 2.513 9 V HA 0.309 4.428 4.120 -0.001 0.000 0.299 9 V C -0.650 175.235 176.094 -0.347 0.000 1.035 9 V CA -0.614 61.565 62.300 -0.202 0.000 0.889 9 V CB 0.929 32.709 31.823 -0.071 0.000 0.988 9 V HN 0.434 nan 8.190 nan 0.000 0.440 10 Y N 2.443 122.738 120.300 -0.008 0.000 2.328 10 Y HA 0.553 5.103 4.550 -0.001 0.000 0.336 10 Y C 0.175 175.975 175.900 -0.166 0.000 0.960 10 Y CA -0.883 57.180 58.100 -0.062 0.000 1.134 10 Y CB 1.800 40.240 38.460 -0.034 0.000 1.166 10 Y HN 0.559 nan 8.280 nan 0.000 0.464 11 K N 4.545 124.925 120.400 -0.034 0.000 2.267 11 K HA 0.540 4.859 4.320 -0.001 0.000 0.282 11 K C -1.356 175.072 176.600 -0.288 0.000 1.078 11 K CA 0.148 56.356 56.287 -0.132 0.000 0.903 11 K CB 0.039 32.510 32.500 -0.049 0.000 1.111 11 K HN 0.666 nan 8.250 nan 0.000 0.475 12 I N 3.208 123.405 120.570 -0.622 0.000 2.493 12 I HA 0.484 4.654 4.170 -0.001 0.000 0.298 12 I C -0.439 175.352 176.117 -0.544 0.000 0.998 12 I CA -1.170 59.680 61.300 -0.749 0.000 1.137 12 I CB 2.142 39.350 38.000 -1.321 0.000 1.310 12 I HN 0.662 nan 8.210 nan 0.000 0.445 13 A N 7.361 130.000 122.820 -0.302 0.000 2.303 13 A HA 0.822 5.141 4.320 -0.001 0.000 0.320 13 A C -0.865 176.679 177.584 -0.067 0.000 1.192 13 A CA -0.447 51.516 52.037 -0.125 0.000 0.821 13 A CB 0.749 19.584 19.000 -0.276 0.000 1.188 13 A HN 0.664 nan 8.150 nan 0.000 0.492 14 L N 2.011 123.149 121.223 -0.142 0.000 2.342 14 L HA 0.672 5.011 4.340 -0.001 0.000 0.271 14 L C 0.693 177.045 176.870 -0.863 0.000 1.008 14 L CA -0.800 53.794 54.840 -0.410 0.000 0.818 14 L CB 2.353 44.330 42.059 -0.138 0.000 1.296 14 L HN 0.807 nan 8.230 nan 0.000 0.427 15 G N 3.820 111.664 108.800 -1.594 0.000 2.504 15 G HA2 0.489 4.448 3.960 -0.001 0.000 0.326 15 G HA3 0.489 4.448 3.960 -0.001 0.000 0.326 15 G C -0.323 174.218 174.900 -0.597 0.000 1.073 15 G CA -0.314 43.940 45.100 -1.411 0.000 1.030 15 G HN 0.196 nan 8.290 nan 0.000 0.448 16 I N 1.173 121.602 120.570 -0.235 0.000 2.532 16 I HA 0.447 4.617 4.170 -0.001 0.000 0.292 16 I C 0.288 176.466 176.117 0.101 0.000 1.014 16 I CA -0.821 60.472 61.300 -0.012 0.000 1.340 16 I CB 1.587 39.681 38.000 0.157 0.000 1.422 16 I HN 0.561 nan 8.210 nan 0.000 0.528 17 E N 5.340 125.640 120.200 0.166 0.000 2.314 17 E HA 0.620 4.969 4.350 -0.001 0.000 0.272 17 E C -1.919 174.852 176.600 0.285 0.000 0.884 17 E CA -0.418 56.063 56.400 0.136 0.000 0.753 17 E CB 2.422 32.147 29.700 0.041 0.000 1.213 17 E HN 0.487 nan 8.360 nan 0.000 0.432 18 Y N 0.216 120.558 120.300 0.070 0.000 2.788 18 Y HA 0.493 5.042 4.550 -0.001 0.000 0.335 18 Y C -1.692 174.277 175.900 0.114 0.000 1.287 18 Y CA -1.338 56.810 58.100 0.081 0.000 1.068 18 Y CB 0.915 39.419 38.460 0.074 0.000 1.340 18 Y HN 0.357 nan 8.280 nan 0.000 0.449 19 D N 0.125 120.721 120.400 0.326 0.000 2.404 19 D HA 0.322 4.961 4.640 -0.001 0.000 0.267 19 D C 0.786 177.372 176.300 0.477 0.000 1.194 19 D CA -0.065 54.061 54.000 0.209 0.000 0.910 19 D CB 0.829 41.660 40.800 0.051 0.000 1.090 19 D HN 1.019 nan 8.370 nan 0.000 0.511 20 G N 1.511 110.717 108.800 0.677 0.000 2.653 20 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.212 20 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.212 20 G C 1.477 176.625 174.900 0.413 0.000 1.138 20 G CA 0.852 46.309 45.100 0.596 0.000 0.782 20 G HN 0.500 nan 8.290 nan 0.000 0.535 21 S N 0.260 116.187 115.700 0.378 0.000 2.402 21 S HA -0.096 4.374 4.470 -0.001 0.000 0.233 21 S C 1.825 176.499 174.600 0.123 0.000 1.030 21 S CA 1.425 59.762 58.200 0.228 0.000 1.003 21 S CB -0.075 63.225 63.200 0.168 0.000 0.813 21 S HN 0.219 nan 8.310 nan 0.000 0.477 22 K N 0.156 120.591 120.400 0.058 0.000 2.437 22 K HA 0.429 4.749 4.320 -0.001 0.000 0.205 22 K C -1.172 175.216 176.600 -0.353 0.000 1.026 22 K CA -0.198 55.996 56.287 -0.156 0.000 1.153 22 K CB 0.239 32.558 32.500 -0.302 0.000 0.863 22 K HN 0.483 nan 8.250 nan 0.000 0.502 23 Y N -1.087 119.315 120.300 0.171 0.000 2.499 23 Y HA 0.225 4.774 4.550 -0.001 0.000 0.347 23 Y C -0.162 175.932 175.900 0.324 0.000 0.987 23 Y CA -1.183 57.021 58.100 0.173 0.000 1.044 23 Y CB 1.087 39.596 38.460 0.082 0.000 1.245 23 Y HN -0.035 nan 8.280 nan 0.000 0.461 24 Y N 1.900 122.303 120.300 0.171 0.000 2.706 24 Y HA 0.392 4.941 4.550 -0.001 0.000 0.362 24 Y C 1.075 177.048 175.900 0.121 0.000 1.107 24 Y CA -0.039 58.128 58.100 0.112 0.000 1.477 24 Y CB -0.469 38.035 38.460 0.073 0.000 1.326 24 Y HN 0.793 nan 8.280 nan 0.000 0.499 25 G N -0.749 108.231 108.800 0.299 0.000 2.526 25 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.250 25 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.250 25 G C 0.312 175.327 174.900 0.190 0.000 1.289 25 G CA -0.206 45.036 45.100 0.236 0.000 0.947 25 G HN 0.371 nan 8.290 nan 0.000 0.517 26 W N 0.485 121.780 121.300 -0.009 0.000 2.678 26 W HA 0.271 4.931 4.660 -0.001 0.000 0.282 26 W C 1.243 177.715 176.519 -0.078 0.000 1.137 26 W CA 1.273 58.551 57.345 -0.112 0.000 1.515 26 W CB -0.191 29.206 29.460 -0.105 0.000 1.101 26 W HN 0.717 nan 8.180 nan 0.000 0.564 27 Q N 3.290 123.272 119.800 0.303 0.000 2.804 27 Q HA -0.190 4.150 4.340 -0.001 0.000 0.334 27 Q C 0.241 176.253 176.000 0.019 0.000 1.105 27 Q CA 0.753 56.671 55.803 0.191 0.000 1.128 27 Q CB -0.254 28.590 28.738 0.177 0.000 0.972 27 Q HN 0.157 nan 8.270 nan 0.000 0.403 28 R N 3.931 124.390 120.500 -0.068 0.000 2.504 28 R HA -0.037 4.302 4.340 -0.001 0.000 0.291 28 R C -0.648 175.627 176.300 -0.042 0.000 0.974 28 R CA 0.608 56.636 56.100 -0.120 0.000 1.077 28 R CB 0.402 30.616 30.300 -0.143 0.000 0.926 28 R HN 0.699 nan 8.270 nan 0.000 0.407 29 Q N 3.119 122.892 119.800 -0.044 0.000 2.292 29 Q HA 0.113 4.453 4.340 -0.001 0.000 0.270 29 Q C -0.617 175.363 176.000 -0.034 0.000 1.024 29 Q CA -0.806 54.990 55.803 -0.011 0.000 0.768 29 Q CB 1.712 30.466 28.738 0.026 0.000 1.250 29 Q HN 0.731 nan 8.270 nan 0.000 0.447 30 N N 3.949 122.634 118.700 -0.026 0.000 3.117 30 N HA -0.103 4.636 4.740 -0.001 0.000 0.323 30 N C 0.019 175.511 175.510 -0.030 0.000 1.245 30 N CA 0.493 53.522 53.050 -0.034 0.000 1.191 30 N CB 0.226 38.699 38.487 -0.024 0.000 1.451 30 N HN 0.757 nan 8.380 nan 0.000 0.555 31 E N -1.722 118.453 120.200 -0.041 0.000 2.090 31 E HA -0.026 4.323 4.350 -0.001 0.000 0.208 31 E C 0.090 176.640 176.600 -0.084 0.000 1.032 31 E CA -0.002 56.374 56.400 -0.040 0.000 1.430 31 E CB -0.280 29.416 29.700 -0.007 0.000 3.680 31 E HN 0.165 nan 8.360 nan 0.000 1.007 32 V N -0.508 119.338 119.914 -0.113 0.000 3.141 32 V HA 0.664 4.783 4.120 -0.001 0.000 0.312 32 V C -0.376 175.580 176.094 -0.230 0.000 1.157 32 V CA -1.356 60.788 62.300 -0.260 0.000 1.041 32 V CB 1.976 33.564 31.823 -0.391 0.000 1.071 32 V HN 0.055 nan 8.190 nan 0.000 0.441 33 R N 2.088 122.393 120.500 -0.324 0.000 2.399 33 R HA 0.452 4.791 4.340 -0.001 0.000 0.324 33 R C -0.048 176.310 176.300 0.096 0.000 1.030 33 R CA 0.495 56.543 56.100 -0.086 0.000 0.984 33 R CB 0.515 30.748 30.300 -0.112 0.000 0.961 33 R HN 1.023 nan 8.270 nan 0.000 0.433 34 S N 0.634 116.337 115.700 0.005 0.000 2.521 34 S HA 0.183 4.653 4.470 -0.001 0.000 0.295 34 S C 1.128 175.427 174.600 -0.501 0.000 1.098 34 S CA -1.089 57.029 58.200 -0.136 0.000 0.999 34 S CB 1.982 65.072 63.200 -0.183 0.000 1.034 34 S HN 0.224 nan 8.310 nan 0.000 0.483 35 V N 2.372 121.826 119.914 -0.766 0.000 2.278 35 V HA -0.285 3.834 4.120 -0.001 0.000 0.251 35 V C 2.943 178.294 176.094 -1.237 0.000 1.062 35 V CA 2.520 64.129 62.300 -1.151 0.000 1.038 35 V CB -1.057 30.117 31.823 -1.080 0.000 0.646 35 V HN 1.062 nan 8.190 nan 0.000 0.447 36 Q N -0.227 118.621 119.800 -1.587 0.000 2.096 36 Q HA -0.307 4.033 4.340 -0.001 0.000 0.204 36 Q C 2.334 177.858 176.000 -0.793 0.000 0.982 36 Q CA 2.367 57.240 55.803 -1.551 0.000 0.850 36 Q CB -0.109 27.759 28.738 -1.450 0.000 0.901 36 Q HN 0.809 nan 8.270 nan 0.000 0.422 37 E N -0.133 119.719 120.200 -0.580 0.000 2.017 37 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 37 E C 1.998 178.397 176.600 -0.335 0.000 0.997 37 E CA 1.109 57.289 56.400 -0.367 0.000 0.804 37 E CB 0.129 29.673 29.700 -0.259 0.000 0.757 37 E HN 0.120 nan 8.360 nan 0.000 0.448 38 K N 0.510 120.701 120.400 -0.348 0.000 2.063 38 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 38 K C 2.231 178.653 176.600 -0.297 0.000 1.048 38 K CA 0.767 56.893 56.287 -0.267 0.000 0.928 38 K CB -0.595 31.756 32.500 -0.248 0.000 0.713 38 K HN 0.224 nan 8.250 nan 0.000 0.442 39 L N 2.029 123.000 121.223 -0.421 0.000 2.093 39 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 39 L C 1.897 178.571 176.870 -0.328 0.000 1.085 39 L CA 1.760 56.376 54.840 -0.373 0.000 0.755 39 L CB -0.342 41.434 42.059 -0.471 0.000 0.904 39 L HN 0.166 nan 8.230 nan 0.000 0.435 40 E N -0.693 119.298 120.200 -0.349 0.000 2.072 40 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 40 E C 2.195 178.663 176.600 -0.221 0.000 0.985 40 E CA 1.280 57.499 56.400 -0.301 0.000 0.801 40 E CB -0.215 29.311 29.700 -0.289 0.000 0.750 40 E HN 0.383 nan 8.360 nan 0.000 0.452 41 K N 1.292 121.578 120.400 -0.192 0.000 2.034 41 K HA -0.246 4.073 4.320 -0.001 0.000 0.214 41 K C 2.127 178.657 176.600 -0.116 0.000 1.051 41 K CA 1.444 57.649 56.287 -0.137 0.000 0.931 41 K CB -0.879 31.547 32.500 -0.123 0.000 0.715 41 K HN 0.283 nan 8.250 nan 0.000 0.446 42 A N 0.829 123.574 122.820 -0.126 0.000 1.841 42 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 42 A C 2.513 180.053 177.584 -0.073 0.000 1.199 42 A CA 1.942 53.924 52.037 -0.093 0.000 0.621 42 A CB -0.843 18.100 19.000 -0.094 0.000 0.835 42 A HN 0.502 nan 8.150 nan 0.000 0.445 43 L N -0.116 121.038 121.223 -0.117 0.000 2.051 43 L HA -0.272 4.068 4.340 -0.001 0.000 0.214 43 L C 2.915 179.781 176.870 -0.007 0.000 1.076 43 L CA 1.767 56.553 54.840 -0.089 0.000 0.758 43 L CB -0.471 41.336 42.059 -0.420 0.000 0.890 43 L HN 0.407 nan 8.230 nan 0.000 0.433 44 S N -0.767 114.889 115.700 -0.073 0.000 2.356 44 S HA -0.244 4.225 4.470 -0.001 0.000 0.223 44 S C 1.835 176.434 174.600 -0.003 0.000 1.032 44 S CA 1.319 59.501 58.200 -0.029 0.000 1.005 44 S CB -0.245 62.918 63.200 -0.062 0.000 0.867 44 S HN 0.487 nan 8.310 nan 0.000 0.449 45 Q N 0.402 120.185 119.800 -0.028 0.000 2.135 45 Q HA -0.100 4.240 4.340 -0.001 0.000 0.204 45 Q C 2.257 178.236 176.000 -0.035 0.000 0.981 45 Q CA 1.393 57.177 55.803 -0.032 0.000 0.856 45 Q CB -0.438 28.274 28.738 -0.044 0.000 0.902 45 Q HN 0.359 nan 8.270 nan 0.000 0.425 46 V N 0.960 120.855 119.914 -0.031 0.000 2.244 46 V HA -0.233 3.886 4.120 -0.001 0.000 0.244 46 V C 2.145 178.182 176.094 -0.095 0.000 1.042 46 V CA 1.860 64.092 62.300 -0.113 0.000 1.006 46 V CB -0.899 30.811 31.823 -0.188 0.000 0.641 46 V HN 0.417 nan 8.190 nan 0.000 0.446 47 A N -0.253 122.617 122.820 0.084 0.000 2.216 47 A HA -0.130 4.190 4.320 -0.001 0.000 0.214 47 A C 1.295 178.933 177.584 0.090 0.000 1.160 47 A CA 1.087 53.234 52.037 0.184 0.000 0.725 47 A CB -1.010 18.243 19.000 0.421 0.000 0.784 47 A HN 0.796 nan 8.150 nan 0.000 0.472 48 N N -0.642 118.080 118.700 0.037 0.000 2.708 48 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 48 N C -0.232 175.301 175.510 0.037 0.000 1.097 48 N CA 1.433 54.495 53.050 0.019 0.000 0.710 48 N CB -1.029 37.462 38.487 0.006 0.000 1.032 48 N HN 0.896 nan 8.380 nan 0.000 0.551 49 E N -2.426 117.805 120.200 0.052 0.000 2.375 49 E HA 0.502 4.852 4.350 -0.001 0.000 0.280 49 E C -3.131 173.489 176.600 0.033 0.000 0.972 49 E CA -2.227 54.202 56.400 0.050 0.000 0.782 49 E CB 1.361 31.109 29.700 0.080 0.000 1.229 49 E HN -0.089 nan 8.360 nan 0.000 0.439 50 P HA 0.060 nan 4.420 nan 0.000 0.261 50 P C -0.710 176.583 177.300 -0.011 0.000 1.183 50 P CA 0.261 63.354 63.100 -0.012 0.000 0.761 50 P CB 0.228 31.922 31.700 -0.010 0.000 0.785 51 I N 2.973 123.509 120.570 -0.056 0.000 2.569 51 I HA 0.360 4.530 4.170 -0.001 0.000 0.296 51 I C 0.177 176.193 176.117 -0.169 0.000 1.028 51 I CA -0.291 60.957 61.300 -0.086 0.000 1.082 51 I CB 2.077 39.985 38.000 -0.154 0.000 1.264 51 I HN 0.176 nan 8.210 nan 0.000 0.429 52 T N 4.951 119.388 114.554 -0.196 0.000 2.881 52 T HA 0.523 4.872 4.350 -0.001 0.000 0.291 52 T C -0.144 174.246 174.700 -0.517 0.000 0.990 52 T CA -0.534 61.368 62.100 -0.329 0.000 0.976 52 T CB 1.974 70.659 68.868 -0.305 0.000 0.970 52 T HN 0.441 nan 8.240 nan 0.000 0.438 53 V N 0.535 120.129 119.914 -0.534 0.000 2.966 53 V HA 0.851 4.971 4.120 -0.001 0.000 0.317 53 V C -1.098 174.579 176.094 -0.695 0.000 1.070 53 V CA -1.070 60.917 62.300 -0.523 0.000 1.008 53 V CB 1.221 32.891 31.823 -0.255 0.000 1.070 53 V HN 0.771 nan 8.190 nan 0.000 0.457 54 F N 2.086 121.904 119.950 -0.221 0.000 2.499 54 F HA 0.606 5.132 4.527 -0.001 0.000 0.333 54 F C 0.583 176.322 175.800 -0.103 0.000 1.138 54 F CA -0.683 57.191 58.000 -0.210 0.000 0.945 54 F CB 1.439 40.137 39.000 -0.502 0.000 1.181 54 F HN 0.954 nan 8.300 nan 0.000 0.435 55 C N 0.937 120.294 119.300 0.095 0.000 2.459 55 C HA 0.784 5.243 4.460 -0.001 0.000 0.374 55 C C 1.525 176.457 174.990 -0.096 0.000 1.241 55 C CA -0.257 58.674 59.018 -0.145 0.000 2.352 55 C CB 0.794 28.079 27.740 -0.758 0.000 2.490 55 C HN 1.021 nan 8.230 nan 0.000 0.583 56 A N 1.709 124.484 122.820 -0.075 0.000 2.121 56 A HA 0.474 4.793 4.320 -0.001 0.000 0.218 56 A C 1.186 178.722 177.584 -0.080 0.000 1.154 56 A CA 1.088 53.125 52.037 -0.001 0.000 0.679 56 A CB -0.731 18.337 19.000 0.114 0.000 0.795 56 A HN 2.140 nan 8.150 nan 0.000 0.458 57 G N -0.116 108.579 108.800 -0.176 0.000 2.378 57 G HA2 0.451 4.410 3.960 -0.001 0.000 0.306 57 G HA3 0.451 4.410 3.960 -0.001 0.000 0.306 57 G C -0.823 173.941 174.900 -0.227 0.000 1.413 57 G CA -1.060 43.962 45.100 -0.131 0.000 1.123 57 G HN 0.351 nan 8.290 nan 0.000 0.587 58 R N 1.300 121.700 120.500 -0.166 0.000 2.491 58 R HA 0.506 4.845 4.340 -0.001 0.000 0.283 58 R C 0.389 176.684 176.300 -0.007 0.000 1.072 58 R CA -0.361 55.656 56.100 -0.139 0.000 1.048 58 R CB 0.711 31.026 30.300 0.025 0.000 0.983 58 R HN 0.545 nan 8.270 nan 0.000 0.450 59 T N -1.218 113.380 114.554 0.073 0.000 2.902 59 T HA 0.216 4.565 4.350 -0.001 0.000 0.283 59 T C 0.006 174.792 174.700 0.143 0.000 1.009 59 T CA -1.044 61.130 62.100 0.123 0.000 1.051 59 T CB 1.635 70.614 68.868 0.184 0.000 0.999 59 T HN 0.375 nan 8.240 nan 0.000 0.474 60 D N 1.141 121.597 120.400 0.093 0.000 2.358 60 D HA 0.379 5.019 4.640 -0.001 0.000 0.244 60 D C 0.523 176.889 176.300 0.109 0.000 1.163 60 D CA -0.097 53.966 54.000 0.105 0.000 0.945 60 D CB 0.942 41.804 40.800 0.103 0.000 1.152 60 D HN 0.935 nan 8.370 nan 0.000 0.451 61 A N 0.216 123.102 122.820 0.111 0.000 2.561 61 A HA 0.392 4.711 4.320 -0.001 0.000 0.251 61 A C 1.262 178.870 177.584 0.040 0.000 1.062 61 A CA 0.943 53.039 52.037 0.099 0.000 0.761 61 A CB -0.382 18.642 19.000 0.039 0.000 0.986 61 A HN 0.746 nan 8.150 nan 0.000 0.510 62 G N 1.537 110.366 108.800 0.049 0.000 2.493 62 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.206 62 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.206 62 G C 0.325 175.063 174.900 -0.269 0.000 1.109 62 G CA -0.145 44.923 45.100 -0.053 0.000 0.689 62 G HN 1.442 nan 8.290 nan 0.000 0.516 63 V N 3.146 122.928 119.914 -0.220 0.000 2.673 63 V HA 0.415 4.534 4.120 -0.001 0.000 0.303 63 V C 0.937 176.832 176.094 -0.331 0.000 1.046 63 V CA 0.427 62.511 62.300 -0.361 0.000 1.126 63 V CB 0.554 32.314 31.823 -0.104 0.000 0.934 63 V HN 0.556 nan 8.190 nan 0.000 0.487 64 H N 1.376 120.273 119.070 -0.289 0.000 2.530 64 H HA 0.803 5.358 4.556 -0.001 0.000 0.342 64 H C 0.457 175.452 175.328 -0.555 0.000 1.312 64 H CA -0.198 55.605 56.048 -0.409 0.000 1.376 64 H CB 1.240 30.672 29.762 -0.550 0.000 1.692 64 H HN 0.875 nan 8.280 nan 0.000 0.622 65 G N -1.182 107.141 108.800 -0.796 0.000 2.746 65 G HA2 0.420 4.379 3.960 -0.001 0.000 0.297 65 G HA3 0.420 4.379 3.960 -0.001 0.000 0.297 65 G C -0.045 174.616 174.900 -0.399 0.000 1.426 65 G CA -0.380 44.305 45.100 -0.691 0.000 0.989 65 G HN 0.748 nan 8.290 nan 0.000 0.520 66 T N -1.826 112.627 114.554 -0.169 0.000 3.080 66 T HA 0.301 4.651 4.350 -0.001 0.000 0.280 66 T C 1.361 176.047 174.700 -0.024 0.000 0.926 66 T CA 1.014 63.066 62.100 -0.080 0.000 0.883 66 T CB 0.921 69.749 68.868 -0.067 0.000 1.194 66 T HN 1.160 nan 8.240 nan 0.000 0.541 67 G N 0.800 109.577 108.800 -0.038 0.000 3.528 67 G HA2 0.313 4.272 3.960 -0.001 0.000 0.266 67 G HA3 0.313 4.272 3.960 -0.001 0.000 0.266 67 G C 0.215 175.144 174.900 0.047 0.000 1.004 67 G CA -0.357 44.763 45.100 0.034 0.000 0.853 67 G HN 0.454 nan 8.290 nan 0.000 0.501 68 Q N 1.085 120.881 119.800 -0.007 0.000 2.369 68 Q HA 0.315 4.654 4.340 -0.001 0.000 0.295 68 Q C -0.554 175.454 176.000 0.013 0.000 1.075 68 Q CA 0.670 56.457 55.803 -0.027 0.000 0.941 68 Q CB 0.932 29.674 28.738 0.006 0.000 1.260 68 Q HN 0.043 nan 8.270 nan 0.000 0.417 69 V N 5.021 124.957 119.914 0.037 0.000 2.686 69 V HA 0.655 4.775 4.120 -0.001 0.000 0.306 69 V C -0.635 175.511 176.094 0.087 0.000 1.065 69 V CA -0.465 61.893 62.300 0.097 0.000 0.894 69 V CB 1.704 33.732 31.823 0.342 0.000 1.004 69 V HN 0.749 nan 8.190 nan 0.000 0.424 70 V N 1.093 121.049 119.914 0.070 0.000 3.074 70 V HA 0.834 4.953 4.120 -0.001 0.000 0.314 70 V C -0.854 175.383 176.094 0.239 0.000 1.117 70 V CA -0.513 61.869 62.300 0.136 0.000 1.014 70 V CB 2.215 34.110 31.823 0.120 0.000 1.057 70 V HN 1.136 nan 8.190 nan 0.000 0.438 71 H N 0.772 119.970 119.070 0.213 0.000 2.980 71 H HA 0.845 5.400 4.556 -0.001 0.000 0.367 71 H C -1.798 173.708 175.328 0.297 0.000 1.206 71 H CA -0.686 55.477 56.048 0.192 0.000 1.126 71 H CB 2.290 32.157 29.762 0.174 0.000 1.838 71 H HN 1.007 nan 8.280 nan 0.000 0.552 72 F N -2.155 117.785 119.950 -0.016 0.000 2.779 72 F HA 0.717 5.243 4.527 -0.001 0.000 0.316 72 F C -1.300 174.521 175.800 0.034 0.000 1.164 72 F CA -0.691 57.255 58.000 -0.091 0.000 0.924 72 F CB 0.857 39.726 39.000 -0.219 0.000 1.348 72 F HN 0.839 nan 8.300 nan 0.000 0.467 73 E N -0.205 120.062 120.200 0.112 0.000 2.246 73 E HA 0.633 4.982 4.350 -0.001 0.000 0.266 73 E C -1.480 175.211 176.600 0.152 0.000 0.880 73 E CA -0.620 55.811 56.400 0.051 0.000 0.762 73 E CB 1.491 31.257 29.700 0.110 0.000 1.180 73 E HN 1.004 nan 8.360 nan 0.000 0.416 74 T N -0.245 114.407 114.554 0.164 0.000 2.893 74 T HA 0.468 4.818 4.350 -0.001 0.000 0.293 74 T C 1.168 176.060 174.700 0.320 0.000 1.027 74 T CA 0.409 62.669 62.100 0.267 0.000 0.988 74 T CB 1.448 70.543 68.868 0.377 0.000 1.043 74 T HN 0.714 nan 8.240 nan 0.000 0.461 75 T N 1.434 116.146 114.554 0.263 0.000 3.055 75 T HA 0.351 4.700 4.350 -0.001 0.000 0.265 75 T C 0.968 175.878 174.700 0.350 0.000 1.111 75 T CA 0.342 62.599 62.100 0.262 0.000 1.118 75 T CB -0.147 68.815 68.868 0.156 0.000 0.909 75 T HN 0.784 nan 8.240 nan 0.000 0.501 76 A N 1.371 124.372 122.820 0.301 0.000 2.363 76 A HA 0.665 4.984 4.320 -0.001 0.000 0.270 76 A C -0.342 177.327 177.584 0.143 0.000 1.121 76 A CA -0.731 51.436 52.037 0.216 0.000 0.800 76 A CB 0.201 19.308 19.000 0.178 0.000 1.052 76 A HN 0.545 nan 8.150 nan 0.000 0.493 77 L N 3.734 124.950 121.223 -0.012 0.000 2.264 77 L HA 0.507 4.846 4.340 -0.001 0.000 0.287 77 L C -0.266 176.513 176.870 -0.151 0.000 1.039 77 L CA -0.221 54.478 54.840 -0.236 0.000 0.829 77 L CB 0.401 42.322 42.059 -0.230 0.000 1.211 77 L HN 0.654 nan 8.230 nan 0.000 0.427 78 R N 2.775 123.185 120.500 -0.151 0.000 2.637 78 R HA 0.396 4.735 4.340 -0.001 0.000 0.291 78 R C -0.440 175.692 176.300 -0.281 0.000 0.963 78 R CA -0.790 55.080 56.100 -0.383 0.000 0.901 78 R CB 1.755 31.441 30.300 -1.024 0.000 1.160 78 R HN 0.550 nan 8.270 nan 0.000 0.457 79 K N 0.550 120.808 120.400 -0.237 0.000 2.149 79 K HA 0.049 4.368 4.320 -0.001 0.000 0.245 79 K C 0.385 176.930 176.600 -0.092 0.000 1.024 79 K CA -0.062 56.157 56.287 -0.114 0.000 0.899 79 K CB 0.313 32.763 32.500 -0.084 0.000 1.038 79 K HN 0.494 nan 8.250 nan 0.000 0.496 80 D N 0.791 121.214 120.400 0.038 0.000 2.177 80 D HA -0.229 4.410 4.640 -0.001 0.000 0.189 80 D C 2.129 178.470 176.300 0.069 0.000 1.002 80 D CA 2.983 57.059 54.000 0.127 0.000 0.845 80 D CB -0.947 39.919 40.800 0.111 0.000 0.960 80 D HN 0.770 nan 8.370 nan 0.000 0.447 81 A N 0.762 123.586 122.820 0.006 0.000 2.009 81 A HA -0.216 4.104 4.320 -0.001 0.000 0.222 81 A C 2.298 179.841 177.584 -0.069 0.000 1.175 81 A CA 2.914 54.943 52.037 -0.014 0.000 0.651 81 A CB -0.930 18.052 19.000 -0.030 0.000 0.815 81 A HN 0.295 nan 8.150 nan 0.000 0.459 82 A N -1.557 121.140 122.820 -0.205 0.000 1.940 82 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 82 A C 1.997 179.390 177.584 -0.318 0.000 1.176 82 A CA 1.391 53.203 52.037 -0.373 0.000 0.631 82 A CB -0.814 17.786 19.000 -0.666 0.000 0.814 82 A HN 0.813 nan 8.150 nan 0.000 0.446 83 W N 0.085 121.398 121.300 0.021 0.000 2.494 83 W HA -0.016 4.643 4.660 -0.001 0.000 0.286 83 W C 2.653 179.183 176.519 0.018 0.000 1.218 83 W CA 1.076 58.445 57.345 0.040 0.000 1.313 83 W CB -0.246 29.271 29.460 0.094 0.000 1.105 83 W HN 0.452 nan 8.180 nan 0.000 0.561 84 T N -0.855 113.836 114.554 0.227 0.000 3.139 84 T HA -0.034 4.315 4.350 -0.001 0.000 0.226 84 T C 1.747 176.491 174.700 0.073 0.000 1.010 84 T CA 0.716 62.900 62.100 0.139 0.000 1.487 84 T CB -0.938 68.010 68.868 0.134 0.000 1.204 84 T HN -0.025 nan 8.240 nan 0.000 0.437 85 L N 1.587 122.837 121.223 0.045 0.000 2.081 85 L HA -0.006 4.334 4.340 -0.001 0.000 0.212 85 L C 3.033 179.901 176.870 -0.003 0.000 1.080 85 L CA 1.548 56.398 54.840 0.016 0.000 0.754 85 L CB -1.311 40.750 42.059 0.003 0.000 0.893 85 L HN 0.620 nan 8.230 nan 0.000 0.433 86 G N -0.120 108.668 108.800 -0.020 0.000 2.575 86 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.215 86 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.215 86 G C 1.556 176.442 174.900 -0.023 0.000 1.262 86 G CA 0.898 45.968 45.100 -0.050 0.000 0.807 86 G HN 0.134 nan 8.290 nan 0.000 0.567 87 V N 1.789 121.712 119.914 0.016 0.000 2.278 87 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 87 V C 2.757 178.847 176.094 -0.006 0.000 1.062 87 V CA 2.226 64.538 62.300 0.020 0.000 1.038 87 V CB -0.704 31.162 31.823 0.071 0.000 0.646 87 V HN 0.322 nan 8.190 nan 0.000 0.447 88 N N 0.377 119.080 118.700 0.006 0.000 2.094 88 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 88 N C 1.762 177.267 175.510 -0.008 0.000 1.023 88 N CA 1.794 54.843 53.050 -0.001 0.000 0.857 88 N CB -0.612 37.882 38.487 0.011 0.000 1.013 88 N HN 0.544 nan 8.380 nan 0.000 0.426 89 A N 0.219 123.032 122.820 -0.012 0.000 2.125 89 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 89 A C 1.683 179.253 177.584 -0.024 0.000 1.156 89 A CA 1.094 53.120 52.037 -0.018 0.000 0.671 89 A CB -0.165 18.821 19.000 -0.023 0.000 0.794 89 A HN 0.302 nan 8.150 nan 0.000 0.459 90 N N -1.014 117.669 118.700 -0.029 0.000 2.250 90 N HA 0.210 4.949 4.740 -0.001 0.000 0.190 90 N C 0.083 175.569 175.510 -0.040 0.000 1.116 90 N CA -0.009 53.019 53.050 -0.037 0.000 0.881 90 N CB 0.404 38.864 38.487 -0.045 0.000 1.006 90 N HN 0.370 nan 8.380 nan 0.000 0.491 91 L N 1.911 123.113 121.223 -0.036 0.000 2.439 91 L HA 0.314 4.653 4.340 -0.001 0.000 0.261 91 L C -1.945 174.918 176.870 -0.012 0.000 1.153 91 L CA -1.455 53.361 54.840 -0.040 0.000 0.808 91 L CB 0.532 42.565 42.059 -0.044 0.000 1.126 91 L HN -0.211 nan 8.230 nan 0.000 0.460 92 P HA 0.057 nan 4.420 nan 0.000 0.273 92 P C 0.505 177.834 177.300 0.048 0.000 1.250 92 P CA -0.185 62.941 63.100 0.042 0.000 0.793 92 P CB 0.626 32.395 31.700 0.114 0.000 1.011 93 G N 0.916 109.744 108.800 0.046 0.000 2.432 93 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 93 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 93 G C 0.723 175.662 174.900 0.065 0.000 1.135 93 G CA 0.825 45.950 45.100 0.042 0.000 0.767 93 G HN 0.598 nan 8.290 nan 0.000 0.550 94 D N -0.056 120.411 120.400 0.112 0.000 2.277 94 D HA 0.024 4.664 4.640 -0.001 0.000 0.208 94 D C 1.109 177.517 176.300 0.179 0.000 0.962 94 D CA 0.277 54.373 54.000 0.159 0.000 0.865 94 D CB -0.034 40.917 40.800 0.252 0.000 0.939 94 D HN 0.362 nan 8.370 nan 0.000 0.510 95 I N 0.243 120.891 120.570 0.130 0.000 2.498 95 I HA 0.633 4.803 4.170 -0.001 0.000 0.301 95 I C -0.238 175.912 176.117 0.055 0.000 0.984 95 I CA -1.130 60.220 61.300 0.083 0.000 1.204 95 I CB 1.857 39.816 38.000 -0.070 0.000 1.362 95 I HN 0.032 nan 8.210 nan 0.000 0.471 96 A N 4.095 126.954 122.820 0.065 0.000 2.605 96 A HA 0.668 4.988 4.320 -0.001 0.000 0.294 96 A C -1.339 176.256 177.584 0.017 0.000 1.062 96 A CA -0.521 51.535 52.037 0.033 0.000 0.682 96 A CB 1.318 20.340 19.000 0.036 0.000 1.278 96 A HN 0.337 nan 8.150 nan 0.000 0.410 97 V N 2.301 122.211 119.914 -0.007 0.000 2.509 97 V HA 0.357 4.476 4.120 -0.001 0.000 0.284 97 V C 1.155 177.223 176.094 -0.043 0.000 1.047 97 V CA -0.244 62.027 62.300 -0.048 0.000 0.952 97 V CB 1.160 32.967 31.823 -0.027 0.000 0.988 97 V HN 0.991 nan 8.190 nan 0.000 0.469 98 R N 3.214 123.635 120.500 -0.130 0.000 2.206 98 R HA 0.213 4.553 4.340 -0.001 0.000 0.198 98 R C -0.133 176.244 176.300 0.128 0.000 0.986 98 R CA 0.590 56.682 56.100 -0.014 0.000 1.029 98 R CB 0.612 30.928 30.300 0.027 0.000 0.966 98 R HN 0.855 nan 8.270 nan 0.000 0.487 99 W N -1.971 119.365 121.300 0.060 0.000 3.499 99 W HA 0.422 5.081 4.660 -0.001 0.000 0.288 99 W C -2.027 174.524 176.519 0.053 0.000 1.258 99 W CA -1.009 56.367 57.345 0.052 0.000 1.203 99 W CB 0.323 29.803 29.460 0.033 0.000 1.325 99 W HN -0.318 nan 8.180 nan 0.000 0.564 100 V N 2.674 122.861 119.914 0.455 0.000 2.881 100 V HA 0.858 4.978 4.120 -0.001 0.000 0.316 100 V C -1.101 175.224 176.094 0.386 0.000 1.070 100 V CA -0.583 61.914 62.300 0.329 0.000 0.976 100 V CB 1.970 33.950 31.823 0.262 0.000 1.038 100 V HN 0.605 nan 8.190 nan 0.000 0.446 101 K N 2.951 123.484 120.400 0.222 0.000 2.579 101 K HA 0.316 4.635 4.320 -0.001 0.000 0.283 101 K C -0.702 175.860 176.600 -0.064 0.000 1.069 101 K CA 0.230 56.572 56.287 0.091 0.000 0.977 101 K CB 0.976 33.526 32.500 0.083 0.000 1.334 101 K HN 0.932 nan 8.250 nan 0.000 0.462 102 T N 1.173 115.683 114.554 -0.073 0.000 2.853 102 T HA 0.477 4.826 4.350 -0.001 0.000 0.298 102 T C 0.616 175.231 174.700 -0.141 0.000 0.978 102 T CA -0.133 61.897 62.100 -0.116 0.000 1.152 102 T CB 0.283 69.133 68.868 -0.031 0.000 0.914 102 T HN 0.551 nan 8.240 nan 0.000 0.539 103 V N 0.399 120.189 119.914 -0.207 0.000 3.113 103 V HA 0.788 4.907 4.120 -0.001 0.000 0.316 103 V C -2.739 173.310 176.094 -0.075 0.000 1.125 103 V CA -3.064 59.105 62.300 -0.219 0.000 1.026 103 V CB 1.052 32.521 31.823 -0.590 0.000 1.080 103 V HN 0.618 nan 8.190 nan 0.000 0.444 104 P HA 0.242 nan 4.420 nan 0.000 0.275 104 P C 0.042 177.394 177.300 0.086 0.000 1.270 104 P CA -0.009 63.142 63.100 0.086 0.000 0.791 104 P CB 0.476 32.277 31.700 0.167 0.000 1.089 105 D N -0.535 119.913 120.400 0.080 0.000 2.234 105 D HA -0.137 4.503 4.640 -0.001 0.000 0.205 105 D C 0.906 177.267 176.300 0.100 0.000 0.962 105 D CA 0.860 54.901 54.000 0.069 0.000 0.855 105 D CB -0.348 40.483 40.800 0.050 0.000 0.951 105 D HN 0.345 nan 8.370 nan 0.000 0.500 106 D N -0.811 119.683 120.400 0.155 0.000 2.352 106 D HA -0.114 4.526 4.640 -0.001 0.000 0.232 106 D C 0.359 176.791 176.300 0.221 0.000 1.055 106 D CA -0.227 53.884 54.000 0.186 0.000 0.891 106 D CB -0.820 40.105 40.800 0.208 0.000 0.897 106 D HN 0.209 nan 8.370 nan 0.000 0.529 107 F N 1.331 121.252 119.950 -0.048 0.000 2.377 107 F HA 0.435 4.961 4.527 -0.001 0.000 0.328 107 F C -0.199 175.402 175.800 -0.331 0.000 1.094 107 F CA -0.616 57.178 58.000 -0.342 0.000 1.093 107 F CB 1.013 39.675 39.000 -0.562 0.000 1.214 107 F HN -0.036 nan 8.300 nan 0.000 0.518 108 H N 4.676 123.081 119.070 -1.109 0.000 3.298 108 H HA 0.280 4.836 4.556 -0.001 0.000 0.328 108 H C 0.279 175.231 175.328 -0.626 0.000 1.278 108 H CA -0.207 55.384 56.048 -0.762 0.000 1.609 108 H CB 1.208 30.810 29.762 -0.267 0.000 2.082 108 H HN 0.830 nan 8.280 nan 0.000 0.465 109 A N 4.798 127.546 122.820 -0.121 0.000 1.916 109 A HA -0.331 3.988 4.320 -0.001 0.000 0.224 109 A C 2.377 180.092 177.584 0.219 0.000 1.366 109 A CA 2.614 54.766 52.037 0.192 0.000 0.692 109 A CB -0.521 18.694 19.000 0.358 0.000 0.841 109 A HN 0.745 nan 8.150 nan 0.000 0.480 110 R N -2.058 118.547 120.500 0.174 0.000 2.051 110 R HA -0.006 4.333 4.340 -0.001 0.000 0.225 110 R C 1.942 178.109 176.300 -0.221 0.000 1.155 110 R CA 1.605 57.620 56.100 -0.142 0.000 0.945 110 R CB -0.417 29.609 30.300 -0.457 0.000 0.840 110 R HN 0.433 nan 8.270 nan 0.000 0.432 111 F N 0.764 120.609 119.950 -0.175 0.000 2.365 111 F HA 0.001 4.528 4.527 -0.001 0.000 0.300 111 F C 2.352 178.057 175.800 -0.160 0.000 1.090 111 F CA 0.794 58.631 58.000 -0.271 0.000 1.408 111 F CB -0.344 38.343 39.000 -0.523 0.000 1.060 111 F HN 0.032 nan 8.300 nan 0.000 0.534 112 S N -0.562 115.135 115.700 -0.004 0.000 2.496 112 S HA 0.246 4.715 4.470 -0.001 0.000 0.224 112 S C 1.242 175.855 174.600 0.021 0.000 0.996 112 S CA 0.218 58.413 58.200 -0.009 0.000 0.927 112 S CB -0.462 62.553 63.200 -0.309 0.000 0.774 112 S HN 0.216 nan 8.310 nan 0.000 0.524 113 A N 2.170 124.918 122.820 -0.121 0.000 2.548 113 A HA 0.264 4.583 4.320 -0.001 0.000 0.247 113 A C 1.523 178.993 177.584 -0.189 0.000 1.067 113 A CA 0.486 52.274 52.037 -0.415 0.000 0.757 113 A CB -0.000 18.780 19.000 -0.366 0.000 0.996 113 A HN 0.391 nan 8.150 nan 0.000 0.504 114 T N -0.228 114.218 114.554 -0.180 0.000 3.054 114 T HA 0.483 4.833 4.350 -0.001 0.000 0.259 114 T C 0.452 175.116 174.700 -0.061 0.000 1.092 114 T CA 1.018 63.078 62.100 -0.066 0.000 1.121 114 T CB -0.176 68.682 68.868 -0.017 0.000 0.912 114 T HN 2.140 nan 8.240 nan 0.000 0.489 115 A N 0.374 123.143 122.820 -0.084 0.000 2.572 115 A HA 0.670 4.990 4.320 -0.001 0.000 0.303 115 A C -1.055 176.533 177.584 0.006 0.000 1.059 115 A CA -1.146 50.872 52.037 -0.032 0.000 0.788 115 A CB 0.928 19.918 19.000 -0.016 0.000 1.282 115 A HN 0.270 nan 8.150 nan 0.000 0.397 116 R N 0.412 120.988 120.500 0.126 0.000 2.553 116 R HA 0.853 5.193 4.340 -0.001 0.000 0.263 116 R C 0.313 176.784 176.300 0.285 0.000 1.066 116 R CA -0.382 55.831 56.100 0.189 0.000 1.135 116 R CB 0.712 31.197 30.300 0.310 0.000 1.148 116 R HN 0.773 nan 8.270 nan 0.000 0.558 117 R N 0.605 121.188 120.500 0.137 0.000 2.604 117 R HA 0.398 4.738 4.340 -0.001 0.000 0.281 117 R C -1.574 174.712 176.300 -0.025 0.000 1.020 117 R CA -0.509 55.677 56.100 0.143 0.000 0.899 117 R CB 0.950 31.308 30.300 0.097 0.000 1.205 117 R HN 0.540 nan 8.270 nan 0.000 0.450 118 Y N 1.345 121.602 120.300 -0.072 0.000 2.602 118 Y HA 0.602 5.152 4.550 -0.001 0.000 0.342 118 Y C -0.100 175.805 175.900 0.008 0.000 1.029 118 Y CA -0.850 57.201 58.100 -0.082 0.000 1.080 118 Y CB 2.291 40.615 38.460 -0.226 0.000 1.284 118 Y HN 0.335 nan 8.280 nan 0.000 0.485 119 R N 1.048 121.682 120.500 0.224 0.000 2.574 119 R HA 0.337 4.676 4.340 -0.001 0.000 0.288 119 R C -2.116 174.361 176.300 0.295 0.000 1.004 119 R CA -0.993 55.225 56.100 0.197 0.000 0.895 119 R CB 2.366 32.714 30.300 0.081 0.000 1.191 119 R HN 0.718 nan 8.270 nan 0.000 0.444 120 Y N 3.797 124.174 120.300 0.129 0.000 2.328 120 Y HA 0.374 4.923 4.550 -0.001 0.000 0.337 120 Y C -0.470 175.521 175.900 0.152 0.000 0.966 120 Y CA -0.947 57.235 58.100 0.137 0.000 1.136 120 Y CB 1.057 39.555 38.460 0.064 0.000 1.170 120 Y HN 0.388 nan 8.280 nan 0.000 0.470 121 I N 8.088 128.590 120.570 -0.113 0.000 2.312 121 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 121 I C -0.415 175.736 176.117 0.057 0.000 1.008 121 I CA -0.507 60.804 61.300 0.019 0.000 1.226 121 I CB 0.773 38.790 38.000 0.027 0.000 1.371 121 I HN 0.560 nan 8.210 nan 0.000 0.468 122 I N 7.095 127.825 120.570 0.267 0.000 2.354 122 I HA 0.161 4.330 4.170 -0.001 0.000 0.286 122 I C -0.667 175.735 176.117 0.474 0.000 1.007 122 I CA -0.960 60.548 61.300 0.346 0.000 1.167 122 I CB 1.256 39.448 38.000 0.321 0.000 1.320 122 I HN 0.387 nan 8.210 nan 0.000 0.458 123 Y N 6.802 127.317 120.300 0.358 0.000 2.556 123 Y HA 0.233 4.783 4.550 -0.001 0.000 0.352 123 Y C 0.168 176.217 175.900 0.248 0.000 1.006 123 Y CA -0.778 57.462 58.100 0.233 0.000 1.277 123 Y CB 0.301 38.916 38.460 0.258 0.000 1.136 123 Y HN 0.527 nan 8.280 nan 0.000 0.523 124 N N 4.932 123.549 118.700 -0.137 0.000 2.602 124 N HA 0.178 4.918 4.740 -0.001 0.000 0.238 124 N C -1.701 173.661 175.510 -0.247 0.000 1.084 124 N CA 0.010 53.009 53.050 -0.084 0.000 0.952 124 N CB -0.228 38.291 38.487 0.053 0.000 1.244 124 N HN 0.758 nan 8.380 nan 0.000 0.512 125 H N 0.477 119.317 119.070 -0.383 0.000 3.064 125 H HA 0.417 4.973 4.556 -0.001 0.000 0.352 125 H C 0.948 176.254 175.328 -0.037 0.000 1.260 125 H CA -0.225 55.629 56.048 -0.324 0.000 1.160 125 H CB 0.856 30.227 29.762 -0.653 0.000 1.879 125 H HN 0.196 nan 8.280 nan 0.000 0.544 126 R N 2.617 122.663 120.500 -0.757 0.000 2.120 126 R HA 0.115 4.454 4.340 -0.001 0.000 0.234 126 R C 0.466 176.656 176.300 -0.182 0.000 1.123 126 R CA 1.761 57.613 56.100 -0.414 0.000 0.975 126 R CB -1.082 28.978 30.300 -0.399 0.000 0.866 126 R HN 0.470 nan 8.270 nan 0.000 0.446 127 L N 1.739 122.792 121.223 -0.284 0.000 2.309 127 L HA 0.373 4.713 4.340 -0.001 0.000 0.282 127 L C 0.447 177.366 176.870 0.081 0.000 1.036 127 L CA -1.321 53.560 54.840 0.068 0.000 0.806 127 L CB 1.932 44.094 42.059 0.172 0.000 1.220 127 L HN 0.529 nan 8.230 nan 0.000 0.429 128 R N 2.851 123.220 120.500 -0.219 0.000 2.734 128 R HA 0.281 4.621 4.340 -0.001 0.000 0.266 128 R C -2.487 173.759 176.300 -0.091 0.000 1.044 128 R CA -1.065 54.713 56.100 -0.537 0.000 1.128 128 R CB -0.365 29.760 30.300 -0.292 0.000 1.010 128 R HN 0.311 nan 8.270 nan 0.000 0.461 129 P HA 0.151 nan 4.420 nan 0.000 0.278 129 P C -0.802 176.406 177.300 -0.153 0.000 1.258 129 P CA -0.379 62.544 63.100 -0.294 0.000 0.811 129 P CB 1.809 33.083 31.700 -0.710 0.000 1.063 130 A N 1.049 123.785 122.820 -0.141 0.000 1.995 130 A HA 0.216 4.535 4.320 -0.001 0.000 0.200 130 A C 0.654 178.199 177.584 -0.065 0.000 1.566 130 A CA 0.354 52.348 52.037 -0.072 0.000 0.895 130 A CB -0.503 18.469 19.000 -0.047 0.000 1.046 130 A HN 0.350 nan 8.150 nan 0.000 0.523 131 V N 1.148 121.017 119.914 -0.075 0.000 2.479 131 V HA 0.283 4.403 4.120 -0.001 0.000 0.281 131 V C 0.719 176.778 176.094 -0.059 0.000 1.031 131 V CA 0.565 62.834 62.300 -0.051 0.000 1.038 131 V CB 0.348 32.152 31.823 -0.032 0.000 0.981 131 V HN 0.708 nan 8.190 nan 0.000 0.478 132 L N 4.742 125.938 121.223 -0.045 0.000 3.938 132 L HA -0.224 4.115 4.340 -0.001 0.000 0.405 132 L C 1.881 178.740 176.870 -0.019 0.000 1.202 132 L CA 1.218 56.032 54.840 -0.042 0.000 0.920 132 L CB -1.252 40.772 42.059 -0.058 0.000 2.054 132 L HN 1.003 nan 8.230 nan 0.000 0.815 133 S N -1.845 113.844 115.700 -0.019 0.000 2.493 133 S HA -0.106 4.364 4.470 -0.001 0.000 0.243 133 S C 1.535 176.159 174.600 0.041 0.000 0.991 133 S CA 1.168 59.370 58.200 0.003 0.000 0.957 133 S CB -0.109 63.089 63.200 -0.003 0.000 0.756 133 S HN 0.547 nan 8.310 nan 0.000 0.521 134 K N 0.250 120.674 120.400 0.040 0.000 2.374 134 K HA 0.316 4.636 4.320 -0.001 0.000 0.202 134 K C 1.444 178.120 176.600 0.127 0.000 1.040 134 K CA 0.670 57.003 56.287 0.077 0.000 1.085 134 K CB 0.452 32.994 32.500 0.069 0.000 0.873 134 K HN 0.458 nan 8.250 nan 0.000 0.539 135 G N 0.978 109.826 108.800 0.080 0.000 3.159 135 G HA2 0.189 4.148 3.960 -0.001 0.000 0.232 135 G HA3 0.189 4.148 3.960 -0.001 0.000 0.232 135 G C 0.220 175.235 174.900 0.191 0.000 1.116 135 G CA 0.123 45.298 45.100 0.125 0.000 0.767 135 G HN 0.069 nan 8.290 nan 0.000 0.547 136 V N -2.889 117.103 119.914 0.130 0.000 3.007 136 V HA 0.754 4.874 4.120 -0.001 0.000 0.311 136 V C -0.673 175.507 176.094 0.144 0.000 1.120 136 V CA -0.791 61.592 62.300 0.139 0.000 0.980 136 V CB 1.567 33.515 31.823 0.209 0.000 1.033 136 V HN -0.100 nan 8.190 nan 0.000 0.429 137 T N 3.497 118.116 114.554 0.109 0.000 2.771 137 T HA 0.348 4.698 4.350 -0.001 0.000 0.291 137 T C -0.334 174.587 174.700 0.368 0.000 0.954 137 T CA 0.084 62.295 62.100 0.185 0.000 1.045 137 T CB -0.118 68.827 68.868 0.127 0.000 0.917 137 T HN 0.932 nan 8.240 nan 0.000 0.484 138 H N 3.553 122.790 119.070 0.279 0.000 2.652 138 H HA 0.351 4.906 4.556 -0.001 0.000 0.298 138 H C -1.412 174.109 175.328 0.323 0.000 1.076 138 H CA -0.684 55.558 56.048 0.322 0.000 1.360 138 H CB 0.291 30.223 29.762 0.283 0.000 1.421 138 H HN 0.433 nan 8.280 nan 0.000 0.464 139 F N 6.615 126.475 119.950 -0.150 0.000 2.403 139 F HA 0.265 4.791 4.527 -0.001 0.000 0.355 139 F C 0.538 176.147 175.800 -0.319 0.000 1.119 139 F CA -0.480 57.393 58.000 -0.211 0.000 1.007 139 F CB -0.450 38.545 39.000 -0.008 0.000 1.194 139 F HN 0.689 nan 8.300 nan 0.000 0.443 140 Y N 2.690 122.454 120.300 -0.894 0.000 2.014 140 Y HA -0.170 4.380 4.550 -0.001 0.000 0.270 140 Y C 1.030 176.597 175.900 -0.555 0.000 1.145 140 Y CA 1.702 59.417 58.100 -0.641 0.000 1.106 140 Y CB -1.253 36.905 38.460 -0.504 0.000 0.968 140 Y HN 0.560 nan 8.280 nan 0.000 0.484 141 E N 2.040 121.772 120.200 -0.780 0.000 2.502 141 E HA 0.116 4.466 4.350 -0.001 0.000 0.261 141 E C -2.680 173.829 176.600 -0.152 0.000 0.974 141 E CA -1.459 54.688 56.400 -0.423 0.000 0.936 141 E CB 0.299 29.787 29.700 -0.355 0.000 0.926 141 E HN 0.410 nan 8.360 nan 0.000 0.459 142 P HA -0.049 nan 4.420 nan 0.000 0.261 142 P C -0.736 176.659 177.300 0.158 0.000 1.203 142 P CA 0.498 63.627 63.100 0.048 0.000 0.767 142 P CB 0.299 32.003 31.700 0.006 0.000 0.785 143 L N 3.309 124.655 121.223 0.204 0.000 2.375 143 L HA 0.289 4.628 4.340 -0.001 0.000 0.271 143 L C 0.979 177.952 176.870 0.173 0.000 1.107 143 L CA -0.109 54.865 54.840 0.223 0.000 0.806 143 L CB 0.627 42.817 42.059 0.218 0.000 1.146 143 L HN 0.282 nan 8.230 nan 0.000 0.447 144 D N 1.630 122.140 120.400 0.184 0.000 2.493 144 D HA 0.281 4.920 4.640 -0.001 0.000 0.235 144 D C 0.730 177.110 176.300 0.134 0.000 1.117 144 D CA -0.205 53.899 54.000 0.174 0.000 0.930 144 D CB 1.634 42.587 40.800 0.255 0.000 1.010 144 D HN 0.600 nan 8.370 nan 0.000 0.514 145 A N 4.203 127.095 122.820 0.119 0.000 1.884 145 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 145 A C 1.947 179.601 177.584 0.117 0.000 1.197 145 A CA 1.300 53.404 52.037 0.112 0.000 0.637 145 A CB -0.242 18.814 19.000 0.094 0.000 0.827 145 A HN 0.549 nan 8.150 nan 0.000 0.450 146 E N -0.632 119.631 120.200 0.105 0.000 2.026 146 E HA -0.267 4.083 4.350 -0.001 0.000 0.206 146 E C 2.206 178.881 176.600 0.125 0.000 1.028 146 E CA 1.572 58.039 56.400 0.111 0.000 0.845 146 E CB -0.576 29.179 29.700 0.092 0.000 0.772 146 E HN 0.688 nan 8.360 nan 0.000 0.462 147 R N 0.448 121.008 120.500 0.101 0.000 2.103 147 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 147 R C 2.482 178.815 176.300 0.056 0.000 1.142 147 R CA 1.870 58.006 56.100 0.059 0.000 0.960 147 R CB -0.245 30.061 30.300 0.009 0.000 0.858 147 R HN 0.189 nan 8.270 nan 0.000 0.439 148 M N -0.911 118.737 119.600 0.080 0.000 2.067 148 M HA -0.201 4.278 4.480 -0.001 0.000 0.260 148 M C 2.348 178.706 176.300 0.097 0.000 1.069 148 M CA 2.029 57.376 55.300 0.078 0.000 1.117 148 M CB -0.678 31.975 32.600 0.089 0.000 1.334 148 M HN 0.307 nan 8.290 nan 0.000 0.407 149 H N 0.701 119.794 119.070 0.038 0.000 2.319 149 H HA -0.121 4.434 4.556 -0.001 0.000 0.297 149 H C 2.036 177.383 175.328 0.030 0.000 1.097 149 H CA 2.109 58.180 56.048 0.039 0.000 1.285 149 H CB 0.006 29.797 29.762 0.047 0.000 1.368 149 H HN 0.204 nan 8.280 nan 0.000 0.495 150 R N -0.241 120.245 120.500 -0.022 0.000 2.080 150 R HA -0.041 4.299 4.340 -0.001 0.000 0.236 150 R C 2.312 178.560 176.300 -0.085 0.000 1.137 150 R CA 1.149 57.198 56.100 -0.085 0.000 0.943 150 R CB -0.514 29.789 30.300 0.004 0.000 0.846 150 R HN 0.382 nan 8.270 nan 0.000 0.431 151 A N 0.355 123.155 122.820 -0.032 0.000 2.263 151 A HA 0.081 4.400 4.320 -0.001 0.000 0.205 151 A C 1.677 179.235 177.584 -0.043 0.000 1.226 151 A CA 1.276 53.302 52.037 -0.017 0.000 0.810 151 A CB -0.300 18.715 19.000 0.024 0.000 0.784 151 A HN 0.443 nan 8.150 nan 0.000 0.486 152 A N -1.801 120.965 122.820 -0.090 0.000 2.138 152 A HA 0.154 4.473 4.320 -0.001 0.000 0.203 152 A C 1.655 179.170 177.584 -0.114 0.000 1.286 152 A CA 0.193 52.170 52.037 -0.100 0.000 0.929 152 A CB -0.048 18.905 19.000 -0.079 0.000 0.975 152 A HN 0.315 nan 8.150 nan 0.000 0.480 153 Q N 0.243 119.946 119.800 -0.161 0.000 2.515 153 Q HA -0.161 4.178 4.340 -0.001 0.000 0.215 153 Q C 1.955 177.912 176.000 -0.071 0.000 0.983 153 Q CA 1.446 57.172 55.803 -0.127 0.000 0.905 153 Q CB -1.265 27.379 28.738 -0.157 0.000 0.961 153 Q HN 0.931 nan 8.270 nan 0.000 0.503 154 C N -2.724 116.536 119.300 -0.068 0.000 2.539 154 C HA 0.210 4.669 4.460 -0.001 0.000 0.268 154 C C 2.146 177.099 174.990 -0.061 0.000 1.395 154 C CA -0.387 58.597 59.018 -0.057 0.000 1.757 154 C CB -1.084 26.625 27.740 -0.053 0.000 1.851 154 C HN 0.325 nan 8.230 nan 0.000 0.545 155 L N 0.275 121.469 121.223 -0.048 0.000 2.509 155 L HA 0.252 4.591 4.340 -0.001 0.000 0.222 155 L C 1.389 178.299 176.870 0.068 0.000 1.123 155 L CA -0.011 54.830 54.840 0.001 0.000 0.856 155 L CB -0.341 41.736 42.059 0.030 0.000 0.985 155 L HN 0.336 nan 8.230 nan 0.000 0.456 156 L N 0.304 121.538 121.223 0.019 0.000 2.499 156 L HA 0.152 4.491 4.340 -0.001 0.000 0.281 156 L C 1.169 178.061 176.870 0.037 0.000 1.234 156 L CA 1.000 55.859 54.840 0.033 0.000 0.839 156 L CB 0.202 42.272 42.059 0.017 0.000 1.104 156 L HN 0.359 nan 8.230 nan 0.000 0.500 157 G N 3.148 111.977 108.800 0.047 0.000 2.542 157 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.235 157 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.235 157 G C -0.664 174.278 174.900 0.071 0.000 1.286 157 G CA -0.385 44.741 45.100 0.044 0.000 0.904 157 G HN 0.641 nan 8.290 nan 0.000 0.577 158 E N 1.777 122.015 120.200 0.063 0.000 2.134 158 E HA 0.488 4.837 4.350 -0.001 0.000 0.278 158 E C -0.129 176.479 176.600 0.012 0.000 0.959 158 E CA -0.648 55.814 56.400 0.103 0.000 0.783 158 E CB 0.971 30.759 29.700 0.147 0.000 1.095 158 E HN 0.476 nan 8.360 nan 0.000 0.399 159 N N 1.737 120.340 118.700 -0.161 0.000 2.902 159 N HA 0.171 4.910 4.740 -0.001 0.000 0.268 159 N C -1.278 173.683 175.510 -0.915 0.000 1.450 159 N CA -0.703 52.016 53.050 -0.552 0.000 0.819 159 N CB 1.230 39.248 38.487 -0.781 0.000 1.540 159 N HN 0.351 nan 8.380 nan 0.000 0.545 160 D N 0.746 120.447 120.400 -1.165 0.000 2.485 160 D HA 0.240 4.879 4.640 -0.001 0.000 0.221 160 D C -0.401 175.442 176.300 -0.762 0.000 1.112 160 D CA -0.457 52.769 54.000 -1.290 0.000 0.911 160 D CB -0.385 39.616 40.800 -1.332 0.000 1.019 160 D HN 0.293 nan 8.370 nan 0.000 0.516 161 F N 1.934 121.699 119.950 -0.308 0.000 2.712 161 F HA 0.021 4.548 4.527 -0.001 0.000 0.297 161 F C 2.214 177.985 175.800 -0.049 0.000 1.278 161 F CA 0.088 58.054 58.000 -0.057 0.000 1.441 161 F CB -0.396 38.599 39.000 -0.008 0.000 1.063 161 F HN 0.232 nan 8.300 nan 0.000 0.511 162 T N -1.195 113.311 114.554 -0.080 0.000 2.720 162 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 162 T C 2.204 176.841 174.700 -0.105 0.000 1.037 162 T CA 1.936 63.991 62.100 -0.076 0.000 1.144 162 T CB -0.196 68.596 68.868 -0.127 0.000 0.864 162 T HN 0.333 nan 8.240 nan 0.000 0.444 163 S N 0.902 116.461 115.700 -0.235 0.000 2.442 163 S HA 0.005 4.475 4.470 -0.001 0.000 0.236 163 S C 0.914 175.157 174.600 -0.595 0.000 1.007 163 S CA 0.777 58.683 58.200 -0.490 0.000 0.965 163 S CB -0.321 62.398 63.200 -0.803 0.000 0.773 163 S HN 0.505 nan 8.310 nan 0.000 0.504 164 F N 0.933 120.880 119.950 -0.005 0.000 2.772 164 F HA 0.424 4.951 4.527 -0.001 0.000 0.302 164 F C 1.294 177.120 175.800 0.043 0.000 1.136 164 F CA -0.599 57.412 58.000 0.018 0.000 1.322 164 F CB 0.106 39.143 39.000 0.062 0.000 0.967 164 F HN -0.076 nan 8.300 nan 0.000 0.513 165 R N 0.724 121.300 120.500 0.128 0.000 2.544 165 R HA 0.888 5.227 4.340 -0.001 0.000 0.205 165 R C -0.126 176.216 176.300 0.071 0.000 1.324 165 R CA 0.006 56.170 56.100 0.108 0.000 1.008 165 R CB 0.599 30.939 30.300 0.065 0.000 2.138 165 R HN 0.187 nan 8.270 nan 0.000 0.514 166 A N -1.211 121.618 122.820 0.016 0.000 2.493 166 A HA 0.411 4.730 4.320 -0.001 0.000 0.300 166 A C 0.300 177.824 177.584 -0.099 0.000 1.152 166 A CA -0.603 51.397 52.037 -0.063 0.000 0.643 166 A CB 0.471 19.362 19.000 -0.182 0.000 1.316 166 A HN 0.274 nan 8.150 nan 0.000 0.469 167 V N -0.461 119.364 119.914 -0.148 0.000 2.391 167 V HA 0.091 4.211 4.120 -0.001 0.000 0.237 167 V C 2.789 178.789 176.094 -0.158 0.000 1.046 167 V CA 2.213 64.442 62.300 -0.119 0.000 1.053 167 V CB -1.229 30.538 31.823 -0.094 0.000 0.704 167 V HN 1.209 nan 8.190 nan 0.000 0.475 168 Q N -0.759 118.886 119.800 -0.258 0.000 2.401 168 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 168 Q C 0.756 176.593 176.000 -0.272 0.000 0.914 168 Q CA 0.827 56.469 55.803 -0.267 0.000 1.006 168 Q CB -1.789 26.747 28.738 -0.337 0.000 1.041 168 Q HN 0.669 nan 8.270 nan 0.000 0.501 169 C N 0.920 120.116 119.300 -0.172 0.000 2.463 169 C HA 0.381 4.841 4.460 -0.001 0.000 0.380 169 C C 1.264 176.268 174.990 0.023 0.000 1.264 169 C CA -0.115 58.884 59.018 -0.033 0.000 2.161 169 C CB 1.002 28.751 27.740 0.015 0.000 2.515 169 C HN 0.773 nan 8.230 nan 0.000 0.565 170 Q N 2.644 122.488 119.800 0.073 0.000 2.350 170 Q HA 0.107 4.447 4.340 -0.001 0.000 0.225 170 Q C 0.981 177.024 176.000 0.071 0.000 0.878 170 Q CA 0.192 56.034 55.803 0.066 0.000 0.935 170 Q CB -0.625 28.159 28.738 0.077 0.000 1.099 170 Q HN 0.827 nan 8.270 nan 0.000 0.527 171 S N 2.130 117.881 115.700 0.085 0.000 2.560 171 S HA 0.063 4.532 4.470 -0.001 0.000 0.284 171 S C 0.987 175.635 174.600 0.079 0.000 1.327 171 S CA -0.406 57.846 58.200 0.086 0.000 1.055 171 S CB 0.919 64.179 63.200 0.100 0.000 0.868 171 S HN 0.448 nan 8.310 nan 0.000 0.506 172 R N 1.259 121.802 120.500 0.071 0.000 2.323 172 R HA 0.150 4.489 4.340 -0.001 0.000 0.198 172 R C 0.302 176.654 176.300 0.087 0.000 0.988 172 R CA 0.349 56.486 56.100 0.062 0.000 1.041 172 R CB -0.331 29.994 30.300 0.040 0.000 0.926 172 R HN 0.592 nan 8.270 nan 0.000 0.476 173 T N 0.810 115.439 114.554 0.125 0.000 3.291 173 T HA 0.246 4.595 4.350 -0.001 0.000 0.344 173 T C -2.727 172.125 174.700 0.254 0.000 1.293 173 T CA -1.495 60.732 62.100 0.212 0.000 1.108 173 T CB 2.098 71.077 68.868 0.185 0.000 1.231 173 T HN -0.030 nan 8.240 nan 0.000 0.474 174 P HA 0.246 nan 4.420 nan 0.000 0.256 174 P C -0.522 176.873 177.300 0.159 0.000 1.384 174 P CA -0.322 62.883 63.100 0.175 0.000 0.879 174 P CB -0.167 31.581 31.700 0.080 0.000 1.403 175 W N 1.587 122.945 121.300 0.096 0.000 2.316 175 W HA 0.408 5.068 4.660 -0.001 0.000 0.321 175 W C 0.968 177.564 176.519 0.127 0.000 1.203 175 W CA 0.123 57.532 57.345 0.107 0.000 1.214 175 W CB 0.683 30.166 29.460 0.039 0.000 1.169 175 W HN -0.163 nan 8.180 nan 0.000 0.561 176 R N 1.496 122.219 120.500 0.372 0.000 2.752 176 R HA 0.258 4.598 4.340 -0.001 0.000 0.271 176 R C -1.513 174.911 176.300 0.206 0.000 1.026 176 R CA -1.425 54.791 56.100 0.192 0.000 0.901 176 R CB 1.625 31.896 30.300 -0.049 0.000 1.243 176 R HN 0.418 nan 8.270 nan 0.000 0.463 177 N N 0.213 118.930 118.700 0.029 0.000 2.524 177 N HA 0.234 4.973 4.740 -0.001 0.000 0.261 177 N C -1.350 174.116 175.510 -0.072 0.000 0.998 177 N CA -0.346 52.721 53.050 0.029 0.000 0.915 177 N CB 1.332 39.829 38.487 0.017 0.000 1.187 177 N HN 0.263 nan 8.380 nan 0.000 0.507 178 V N 5.292 125.194 119.914 -0.020 0.000 2.427 178 V HA 0.097 4.216 4.120 -0.001 0.000 0.268 178 V C 1.448 177.519 176.094 -0.038 0.000 1.046 178 V CA -0.163 62.083 62.300 -0.091 0.000 0.970 178 V CB 0.770 32.578 31.823 -0.024 0.000 1.001 178 V HN 0.788 nan 8.190 nan 0.000 0.476 179 M N 4.120 123.685 119.600 -0.058 0.000 2.123 179 M HA 0.044 4.523 4.480 -0.001 0.000 0.263 179 M C 0.737 177.108 176.300 0.117 0.000 1.069 179 M CA 1.516 56.837 55.300 0.035 0.000 1.133 179 M CB -0.052 32.592 32.600 0.074 0.000 1.356 179 M HN 0.903 nan 8.290 nan 0.000 0.415 180 H N -2.442 116.654 119.070 0.044 0.000 3.112 180 H HA 0.468 5.023 4.556 -0.001 0.000 0.347 180 H C -1.818 173.558 175.328 0.078 0.000 1.188 180 H CA -1.072 55.014 56.048 0.062 0.000 1.240 180 H CB 0.705 30.510 29.762 0.072 0.000 1.920 180 H HN 0.198 nan 8.280 nan 0.000 0.535 181 I N 3.530 124.189 120.570 0.149 0.000 2.497 181 I HA 0.355 4.524 4.170 -0.001 0.000 0.284 181 I C -1.610 174.664 176.117 0.262 0.000 1.060 181 I CA -0.395 60.975 61.300 0.118 0.000 1.071 181 I CB 1.057 39.066 38.000 0.016 0.000 1.216 181 I HN 0.667 nan 8.210 nan 0.000 0.442 182 N N 5.841 124.735 118.700 0.324 0.000 2.238 182 N HA 0.651 5.390 4.740 -0.001 0.000 0.302 182 N C -1.581 174.072 175.510 0.239 0.000 1.072 182 N CA -0.847 52.420 53.050 0.361 0.000 0.792 182 N CB 2.888 41.507 38.487 0.220 0.000 1.425 182 N HN 0.133 nan 8.380 nan 0.000 0.478 183 V N 1.128 121.176 119.914 0.224 0.000 2.487 183 V HA 0.604 4.724 4.120 -0.001 0.000 0.298 183 V C 0.044 176.177 176.094 0.064 0.000 1.028 183 V CA -0.476 61.916 62.300 0.154 0.000 0.860 183 V CB 1.329 33.259 31.823 0.179 0.000 0.991 183 V HN 0.922 nan 8.190 nan 0.000 0.427 184 T N 1.986 116.604 114.554 0.107 0.000 2.864 184 T HA 0.741 5.090 4.350 -0.001 0.000 0.289 184 T C -0.713 174.076 174.700 0.147 0.000 1.082 184 T CA -0.972 61.172 62.100 0.073 0.000 1.009 184 T CB 2.407 71.305 68.868 0.051 0.000 1.234 184 T HN 0.646 nan 8.240 nan 0.000 0.526 185 R N 0.419 120.954 120.500 0.059 0.000 2.494 185 R HA 0.520 4.860 4.340 -0.001 0.000 0.305 185 R C -1.524 174.771 176.300 -0.009 0.000 0.959 185 R CA -0.625 55.543 56.100 0.114 0.000 0.864 185 R CB 0.827 31.175 30.300 0.080 0.000 1.159 185 R HN 0.854 nan 8.270 nan 0.000 0.446 186 H N 2.933 122.106 119.070 0.172 0.000 2.718 186 H HA 0.310 4.865 4.556 -0.001 0.000 0.295 186 H C 0.941 176.408 175.328 0.232 0.000 1.051 186 H CA 0.653 56.814 56.048 0.188 0.000 1.260 186 H CB 1.822 31.707 29.762 0.206 0.000 1.403 186 H HN 1.038 nan 8.280 nan 0.000 0.488 187 G N 4.411 113.328 108.800 0.195 0.000 2.692 187 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.339 187 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.339 187 G C -0.886 174.065 174.900 0.085 0.000 1.226 187 G CA 0.430 45.613 45.100 0.138 0.000 0.979 187 G HN 0.626 nan 8.290 nan 0.000 0.549 188 P HA 0.172 nan 4.420 nan 0.000 0.240 188 P C 0.088 177.269 177.300 -0.198 0.000 1.190 188 P CA 0.655 63.649 63.100 -0.176 0.000 0.781 188 P CB 0.106 31.619 31.700 -0.312 0.000 0.931 189 Y N -0.386 120.046 120.300 0.219 0.000 2.316 189 Y HA 0.369 4.919 4.550 -0.001 0.000 0.324 189 Y C 0.792 176.824 175.900 0.221 0.000 1.267 189 Y CA -0.765 57.480 58.100 0.241 0.000 1.311 189 Y CB 1.159 39.761 38.460 0.236 0.000 1.267 189 Y HN -0.393 nan 8.280 nan 0.000 0.516 190 V N 3.005 123.151 119.914 0.387 0.000 2.482 190 V HA 0.360 4.479 4.120 -0.001 0.000 0.295 190 V C -0.923 175.344 176.094 0.287 0.000 1.026 190 V CA -0.846 61.630 62.300 0.294 0.000 0.856 190 V CB 1.510 33.468 31.823 0.225 0.000 1.001 190 V HN 0.511 nan 8.190 nan 0.000 0.424 191 V N 5.352 125.428 119.914 0.269 0.000 2.483 191 V HA 0.573 4.692 4.120 -0.001 0.000 0.295 191 V C -0.263 175.952 176.094 0.201 0.000 1.035 191 V CA -0.689 61.737 62.300 0.210 0.000 0.896 191 V CB 2.083 33.987 31.823 0.136 0.000 0.986 191 V HN 0.569 nan 8.190 nan 0.000 0.447 192 V N 3.471 123.510 119.914 0.210 0.000 2.349 192 V HA 0.364 4.483 4.120 -0.001 0.000 0.284 192 V C -0.441 175.753 176.094 0.167 0.000 1.014 192 V CA -0.467 61.938 62.300 0.175 0.000 0.826 192 V CB 1.479 33.384 31.823 0.138 0.000 1.009 192 V HN 0.911 nan 8.190 nan 0.000 0.431 193 D N 5.112 125.613 120.400 0.169 0.000 2.274 193 D HA 0.456 5.096 4.640 -0.001 0.000 0.239 193 D C -0.876 175.501 176.300 0.128 0.000 1.104 193 D CA -0.120 53.989 54.000 0.181 0.000 0.840 193 D CB 1.778 42.724 40.800 0.244 0.000 1.100 193 D HN 0.552 nan 8.370 nan 0.000 0.477 194 I N 2.946 123.549 120.570 0.055 0.000 2.533 194 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 194 I C -1.482 174.622 176.117 -0.021 0.000 1.056 194 I CA -0.800 60.469 61.300 -0.052 0.000 1.057 194 I CB 1.655 39.671 38.000 0.027 0.000 1.240 194 I HN 0.184 nan 8.210 nan 0.000 0.423 195 K N 6.769 126.995 120.400 -0.290 0.000 2.376 195 K HA 0.874 5.193 4.320 -0.001 0.000 0.257 195 K C -1.686 174.851 176.600 -0.105 0.000 0.939 195 K CA -0.401 55.831 56.287 -0.092 0.000 0.809 195 K CB 1.955 34.318 32.500 -0.228 0.000 1.121 195 K HN 0.735 nan 8.250 nan 0.000 0.425 196 A N 2.218 124.960 122.820 -0.130 0.000 2.583 196 A HA 0.283 4.603 4.320 -0.001 0.000 0.289 196 A C 0.201 177.588 177.584 -0.328 0.000 1.151 196 A CA -0.788 50.979 52.037 -0.449 0.000 0.695 196 A CB 1.005 19.338 19.000 -1.112 0.000 1.290 196 A HN 0.914 nan 8.150 nan 0.000 0.419 197 N N 0.386 118.920 118.700 -0.276 0.000 2.244 197 N HA 0.199 4.938 4.740 -0.001 0.000 0.183 197 N C 0.472 175.886 175.510 -0.161 0.000 1.016 197 N CA 1.658 54.618 53.050 -0.151 0.000 0.866 197 N CB -0.133 38.296 38.487 -0.096 0.000 0.980 197 N HN 1.519 nan 8.380 nan 0.000 0.430 198 A N -1.200 121.408 122.820 -0.354 0.000 2.483 198 A HA 0.656 4.975 4.320 -0.001 0.000 0.294 198 A C -1.968 175.292 177.584 -0.540 0.000 1.077 198 A CA -0.869 51.047 52.037 -0.202 0.000 0.633 198 A CB 0.282 19.255 19.000 -0.045 0.000 1.318 198 A HN 0.052 nan 8.150 nan 0.000 0.455 199 F N -0.669 119.223 119.950 -0.097 0.000 2.599 199 F HA 0.612 5.138 4.527 -0.001 0.000 0.311 199 F C 0.374 176.110 175.800 -0.106 0.000 1.076 199 F CA -0.641 57.253 58.000 -0.178 0.000 0.937 199 F CB 2.029 40.868 39.000 -0.268 0.000 1.282 199 F HN 0.647 nan 8.300 nan 0.000 0.460 200 V N -1.277 118.684 119.914 0.079 0.000 2.863 200 V HA 0.412 4.532 4.120 -0.001 0.000 0.307 200 V C 0.458 176.616 176.094 0.107 0.000 1.061 200 V CA -0.775 61.584 62.300 0.099 0.000 1.024 200 V CB 0.943 32.834 31.823 0.112 0.000 1.049 200 V HN 0.812 nan 8.190 nan 0.000 0.471 201 H N 2.588 121.671 119.070 0.020 0.000 3.195 201 H HA -0.059 4.496 4.556 -0.001 0.000 0.302 201 H C 1.033 176.377 175.328 0.028 0.000 0.950 201 H CA 2.303 58.335 56.048 -0.028 0.000 1.398 201 H CB -0.530 29.160 29.762 -0.119 0.000 1.377 201 H HN 1.054 nan 8.280 nan 0.000 0.572 202 H N 1.794 120.874 119.070 0.015 0.000 2.921 202 H HA -0.262 4.294 4.556 -0.001 0.000 0.281 202 H C 1.883 177.194 175.328 -0.029 0.000 1.165 202 H CA 0.524 56.582 56.048 0.018 0.000 1.151 202 H CB -0.654 29.201 29.762 0.154 0.000 1.311 202 H HN 0.635 nan 8.280 nan 0.000 0.361 203 M N 0.006 119.633 119.600 0.045 0.000 2.065 203 M HA -0.162 4.317 4.480 -0.001 0.000 0.259 203 M C 2.093 178.308 176.300 -0.142 0.000 1.069 203 M CA 2.208 57.500 55.300 -0.014 0.000 1.110 203 M CB 0.034 32.613 32.600 -0.034 0.000 1.328 203 M HN 0.216 nan 8.290 nan 0.000 0.405 204 V N 0.374 120.113 119.914 -0.292 0.000 2.237 204 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 204 V C 2.221 178.109 176.094 -0.343 0.000 1.046 204 V CA 2.092 64.162 62.300 -0.383 0.000 1.007 204 V CB -0.869 30.588 31.823 -0.611 0.000 0.638 204 V HN 0.485 nan 8.190 nan 0.000 0.445 205 R N 0.349 120.659 120.500 -0.317 0.000 2.211 205 R HA -0.158 4.181 4.340 -0.001 0.000 0.240 205 R C 2.074 178.240 176.300 -0.223 0.000 1.144 205 R CA 1.513 57.418 56.100 -0.325 0.000 0.992 205 R CB -0.329 29.804 30.300 -0.278 0.000 0.869 205 R HN 0.557 nan 8.270 nan 0.000 0.462 206 N N 0.264 118.904 118.700 -0.101 0.000 2.251 206 N HA -0.005 4.735 4.740 -0.001 0.000 0.181 206 N C 1.743 177.284 175.510 0.053 0.000 1.019 206 N CA 0.900 53.977 53.050 0.046 0.000 0.862 206 N CB 0.003 38.614 38.487 0.207 0.000 0.992 206 N HN 0.155 nan 8.380 nan 0.000 0.429 207 I N 0.591 121.077 120.570 -0.140 0.000 2.226 207 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 207 I C 1.948 177.927 176.117 -0.229 0.000 1.100 207 I CA 0.806 61.892 61.300 -0.356 0.000 1.374 207 I CB -0.158 37.556 38.000 -0.477 0.000 1.057 207 I HN -0.093 nan 8.210 nan 0.000 0.413 208 V N 0.972 120.715 119.914 -0.285 0.000 2.343 208 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 208 V C 2.581 178.531 176.094 -0.241 0.000 1.051 208 V CA 2.131 64.229 62.300 -0.337 0.000 1.036 208 V CB -1.463 29.938 31.823 -0.704 0.000 0.654 208 V HN 0.578 nan 8.190 nan 0.000 0.451 209 G N -0.250 108.443 108.800 -0.179 0.000 2.480 209 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 209 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 209 G C 1.841 176.754 174.900 0.020 0.000 1.200 209 G CA 1.296 46.348 45.100 -0.079 0.000 0.782 209 G HN 0.520 nan 8.290 nan 0.000 0.554 210 S N 0.355 116.114 115.700 0.098 0.000 2.402 210 S HA 0.044 4.514 4.470 -0.001 0.000 0.229 210 S C 2.262 176.985 174.600 0.206 0.000 1.021 210 S CA 0.556 58.892 58.200 0.226 0.000 0.974 210 S CB -0.193 63.025 63.200 0.030 0.000 0.800 210 S HN 0.280 nan 8.310 nan 0.000 0.484 211 L N 0.764 122.011 121.223 0.041 0.000 2.131 211 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 211 L C 2.416 179.290 176.870 0.006 0.000 1.092 211 L CA 1.017 55.868 54.840 0.018 0.000 0.759 211 L CB -0.376 41.651 42.059 -0.053 0.000 0.903 211 L HN 0.392 nan 8.230 nan 0.000 0.435 212 M N -1.160 118.387 119.600 -0.088 0.000 2.132 212 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 212 M C 2.134 178.402 176.300 -0.054 0.000 1.065 212 M CA 1.348 56.502 55.300 -0.242 0.000 1.122 212 M CB -0.378 31.803 32.600 -0.699 0.000 1.365 212 M HN 0.142 nan 8.290 nan 0.000 0.411 213 E N 0.264 120.508 120.200 0.074 0.000 2.118 213 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 213 E C 2.185 178.846 176.600 0.101 0.000 0.992 213 E CA 1.270 57.748 56.400 0.130 0.000 0.804 213 E CB -0.614 29.168 29.700 0.136 0.000 0.741 213 E HN 0.347 nan 8.360 nan 0.000 0.458 214 V N 0.975 120.979 119.914 0.150 0.000 2.261 214 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 214 V C 2.473 178.572 176.094 0.008 0.000 1.047 214 V CA 2.040 64.393 62.300 0.089 0.000 1.015 214 V CB -1.197 30.709 31.823 0.138 0.000 0.642 214 V HN 0.347 nan 8.190 nan 0.000 0.446 215 G N -0.284 108.549 108.800 0.054 0.000 2.475 215 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 215 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 215 G C 1.462 176.484 174.900 0.204 0.000 1.125 215 G CA 0.977 46.132 45.100 0.092 0.000 0.755 215 G HN 0.666 nan 8.290 nan 0.000 0.565 216 A N -0.688 122.269 122.820 0.229 0.000 2.259 216 A HA 0.351 4.670 4.320 -0.001 0.000 0.208 216 A C 0.944 178.702 177.584 0.290 0.000 1.201 216 A CA 0.706 52.914 52.037 0.285 0.000 0.824 216 A CB -0.412 18.779 19.000 0.320 0.000 0.838 216 A HN 0.530 nan 8.150 nan 0.000 0.485 217 H N -1.408 117.699 119.070 0.061 0.000 2.839 217 H HA -0.160 4.396 4.556 -0.001 0.000 0.298 217 H C 0.807 176.130 175.328 -0.007 0.000 1.224 217 H CA 1.131 57.196 56.048 0.027 0.000 1.144 217 H CB -2.220 27.555 29.762 0.022 0.000 1.372 217 H HN 0.787 nan 8.280 nan 0.000 0.408 218 N N -0.381 118.338 118.700 0.031 0.000 2.325 218 N HA 0.029 4.769 4.740 -0.001 0.000 0.182 218 N C 0.025 175.431 175.510 -0.174 0.000 1.088 218 N CA 0.129 53.150 53.050 -0.048 0.000 0.879 218 N CB 0.500 38.961 38.487 -0.044 0.000 0.983 218 N HN 0.263 nan 8.380 nan 0.000 0.471 219 Q N 0.160 119.854 119.800 -0.178 0.000 2.462 219 Q HA 0.392 4.731 4.340 -0.001 0.000 0.285 219 Q C -2.792 173.154 176.000 -0.091 0.000 1.035 219 Q CA -1.613 54.030 55.803 -0.268 0.000 0.799 219 Q CB 2.351 30.749 28.738 -0.567 0.000 1.452 219 Q HN -0.036 nan 8.270 nan 0.000 0.404 220 P HA 0.193 nan 4.420 nan 0.000 0.278 220 P C -0.062 177.292 177.300 0.088 0.000 1.258 220 P CA -0.124 62.987 63.100 0.019 0.000 0.811 220 P CB 1.240 32.961 31.700 0.035 0.000 1.063 221 E N 0.415 120.640 120.200 0.041 0.000 2.118 221 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 221 E C 1.838 178.492 176.600 0.091 0.000 0.992 221 E CA 1.850 58.282 56.400 0.054 0.000 0.804 221 E CB -0.336 29.375 29.700 0.018 0.000 0.741 221 E HN 0.537 nan 8.360 nan 0.000 0.458 222 S N 0.172 115.928 115.700 0.092 0.000 2.500 222 S HA -0.168 4.301 4.470 -0.001 0.000 0.239 222 S C 1.503 176.196 174.600 0.156 0.000 0.989 222 S CA 0.373 58.628 58.200 0.092 0.000 0.951 222 S CB -0.397 62.847 63.200 0.073 0.000 0.759 222 S HN 0.441 nan 8.310 nan 0.000 0.523 223 W N 2.465 123.763 121.300 -0.004 0.000 2.355 223 W HA 0.053 4.712 4.660 -0.001 0.000 0.309 223 W C 1.768 178.306 176.519 0.032 0.000 1.206 223 W CA 0.583 57.931 57.345 0.005 0.000 1.284 223 W CB -0.458 29.004 29.460 0.004 0.000 1.145 223 W HN 0.161 nan 8.180 nan 0.000 0.502 224 I N 1.005 121.571 120.570 -0.006 0.000 2.248 224 I HA -0.321 3.848 4.170 -0.001 0.000 0.248 224 I C 2.396 178.461 176.117 -0.087 0.000 1.107 224 I CA 1.906 63.130 61.300 -0.127 0.000 1.373 224 I CB -1.936 36.049 38.000 -0.024 0.000 1.055 224 I HN 0.117 nan 8.210 nan 0.000 0.418 225 A N 0.443 123.236 122.820 -0.045 0.000 1.897 225 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 225 A C 2.201 179.741 177.584 -0.073 0.000 1.181 225 A CA 1.257 53.266 52.037 -0.046 0.000 0.620 225 A CB -0.541 18.445 19.000 -0.023 0.000 0.821 225 A HN 0.478 nan 8.150 nan 0.000 0.443 226 E N 0.035 120.197 120.200 -0.063 0.000 2.110 226 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 226 E C 1.926 178.433 176.600 -0.154 0.000 0.988 226 E CA 1.094 57.459 56.400 -0.058 0.000 0.804 226 E CB -0.320 29.407 29.700 0.047 0.000 0.745 226 E HN 0.614 nan 8.360 nan 0.000 0.458 227 L N 0.427 121.464 121.223 -0.311 0.000 2.005 227 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 227 L C 2.578 179.243 176.870 -0.341 0.000 1.072 227 L CA 0.535 55.113 54.840 -0.437 0.000 0.744 227 L CB -0.448 41.162 42.059 -0.748 0.000 0.895 227 L HN 0.195 nan 8.230 nan 0.000 0.433 228 L N 0.598 121.715 121.223 -0.177 0.000 1.997 228 L HA -0.253 4.087 4.340 -0.001 0.000 0.216 228 L C 2.522 179.277 176.870 -0.193 0.000 1.074 228 L CA 2.333 57.117 54.840 -0.093 0.000 0.763 228 L CB -0.751 41.289 42.059 -0.031 0.000 0.890 228 L HN 0.193 nan 8.230 nan 0.000 0.434 229 A N -1.135 121.589 122.820 -0.160 0.000 2.119 229 A HA 0.134 4.453 4.320 -0.001 0.000 0.217 229 A C 2.328 179.830 177.584 -0.136 0.000 1.153 229 A CA 1.140 53.091 52.037 -0.143 0.000 0.692 229 A CB -0.932 18.008 19.000 -0.100 0.000 0.799 229 A HN 0.582 nan 8.150 nan 0.000 0.458 230 A N -1.054 121.673 122.820 -0.154 0.000 2.121 230 A HA 0.257 4.576 4.320 -0.001 0.000 0.218 230 A C 1.893 179.391 177.584 -0.143 0.000 1.154 230 A CA 2.220 54.176 52.037 -0.135 0.000 0.679 230 A CB -0.990 17.920 19.000 -0.149 0.000 0.795 230 A HN 1.616 nan 8.150 nan 0.000 0.458 231 K N -0.268 120.023 120.400 -0.182 0.000 2.971 231 K HA -0.245 4.075 4.320 -0.001 0.000 0.265 231 K C -0.134 176.376 176.600 -0.150 0.000 1.052 231 K CA 1.762 57.945 56.287 -0.173 0.000 0.780 231 K CB -2.637 29.786 32.500 -0.130 0.000 1.214 231 K HN 0.804 nan 8.250 nan 0.000 0.478 232 D N -1.465 118.830 120.400 -0.175 0.000 2.498 232 D HA 0.488 5.128 4.640 -0.001 0.000 0.247 232 D C 0.807 176.992 176.300 -0.192 0.000 1.070 232 D CA -0.871 53.044 54.000 -0.142 0.000 0.842 232 D CB 1.551 42.290 40.800 -0.102 0.000 1.361 232 D HN 0.075 nan 8.370 nan 0.000 0.484 233 R N 1.375 121.787 120.500 -0.146 0.000 2.090 233 R HA -0.036 4.303 4.340 -0.001 0.000 0.219 233 R C 1.489 177.724 176.300 -0.107 0.000 1.100 233 R CA 1.257 57.265 56.100 -0.154 0.000 0.991 233 R CB -0.738 29.507 30.300 -0.093 0.000 0.893 233 R HN 0.612 nan 8.270 nan 0.000 0.443 234 T N -1.796 112.719 114.554 -0.064 0.000 3.440 234 T HA 0.037 4.386 4.350 -0.001 0.000 0.260 234 T C 1.742 176.437 174.700 -0.009 0.000 1.188 234 T CA 1.104 63.188 62.100 -0.026 0.000 1.020 234 T CB -0.515 68.343 68.868 -0.015 0.000 0.963 234 T HN 0.110 nan 8.240 nan 0.000 0.556 235 L N -0.985 120.214 121.223 -0.040 0.000 2.577 235 L HA 0.907 5.246 4.340 -0.001 0.000 0.225 235 L C 1.878 178.798 176.870 0.084 0.000 1.053 235 L CA 0.233 55.085 54.840 0.019 0.000 0.866 235 L CB -1.303 40.734 42.059 -0.036 0.000 1.132 235 L HN 0.709 nan 8.230 nan 0.000 0.486 236 A N 0.058 122.818 122.820 -0.100 0.000 2.296 236 A HA 0.770 5.089 4.320 -0.001 0.000 0.264 236 A C 0.991 178.649 177.584 0.123 0.000 1.097 236 A CA 0.183 52.138 52.037 -0.137 0.000 0.811 236 A CB -0.247 18.498 19.000 -0.426 0.000 1.072 236 A HN 1.837 nan 8.150 nan 0.000 0.495 237 A N -0.304 122.663 122.820 0.244 0.000 2.386 237 A HA 0.535 4.855 4.320 -0.001 0.000 0.246 237 A C 0.864 178.523 177.584 0.124 0.000 1.089 237 A CA 0.244 52.431 52.037 0.251 0.000 0.790 237 A CB -0.486 18.690 19.000 0.294 0.000 1.042 237 A HN 2.184 nan 8.150 nan 0.000 0.497 238 A N 0.531 123.414 122.820 0.105 0.000 2.407 238 A HA 0.499 4.818 4.320 -0.001 0.000 0.248 238 A C 0.787 178.402 177.584 0.052 0.000 1.082 238 A CA 0.116 52.196 52.037 0.073 0.000 0.785 238 A CB -0.533 18.508 19.000 0.069 0.000 1.020 238 A HN 0.946 nan 8.150 nan 0.000 0.489 239 T N 2.119 116.697 114.554 0.040 0.000 2.891 239 T HA 0.322 4.671 4.350 -0.001 0.000 0.296 239 T C 0.844 175.523 174.700 -0.035 0.000 1.025 239 T CA 0.841 62.934 62.100 -0.011 0.000 1.149 239 T CB 0.011 68.856 68.868 -0.039 0.000 1.007 239 T HN 1.072 nan 8.240 nan 0.000 0.528 240 A N 3.024 125.794 122.820 -0.083 0.000 2.366 240 A HA 0.594 4.913 4.320 -0.001 0.000 0.249 240 A C 0.902 178.501 177.584 0.025 0.000 1.084 240 A CA -0.411 51.596 52.037 -0.049 0.000 0.794 240 A CB -0.137 18.738 19.000 -0.209 0.000 1.034 240 A HN 1.085 nan 8.150 nan 0.000 0.491 241 K N -0.305 120.179 120.400 0.141 0.000 2.402 241 K HA 0.414 4.734 4.320 -0.001 0.000 0.265 241 K C 1.184 177.866 176.600 0.138 0.000 0.978 241 K CA 0.733 57.098 56.287 0.130 0.000 0.913 241 K CB -0.440 32.155 32.500 0.158 0.000 0.954 241 K HN 1.725 nan 8.250 nan 0.000 0.511 242 A N 0.923 123.761 122.820 0.030 0.000 1.871 242 A HA 0.053 4.372 4.320 -0.001 0.000 0.211 242 A C 0.926 178.428 177.584 -0.137 0.000 1.207 242 A CA 0.834 52.847 52.037 -0.040 0.000 0.620 242 A CB -0.242 18.709 19.000 -0.083 0.000 0.860 242 A HN 0.893 nan 8.150 nan 0.000 0.450 243 E N 0.775 120.903 120.200 -0.121 0.000 2.070 243 E HA 0.213 4.563 4.350 -0.001 0.000 0.249 243 E C 0.584 177.095 176.600 -0.148 0.000 1.247 243 E CA 0.801 57.125 56.400 -0.127 0.000 1.009 243 E CB -0.929 28.784 29.700 0.022 0.000 1.093 243 E HN 0.678 nan 8.360 nan 0.000 0.443 244 G N 2.148 110.748 108.800 -0.334 0.000 4.080 244 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.219 244 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.219 244 G C -0.456 174.121 174.900 -0.538 0.000 0.843 244 G CA -0.399 44.421 45.100 -0.467 0.000 0.856 244 G HN 0.390 nan 8.290 nan 0.000 0.616 245 L N 1.923 122.911 121.223 -0.393 0.000 2.292 245 L HA 0.817 5.156 4.340 -0.001 0.000 0.284 245 L C -1.293 175.426 176.870 -0.253 0.000 1.065 245 L CA -1.289 53.515 54.840 -0.060 0.000 0.806 245 L CB 0.549 42.655 42.059 0.078 0.000 1.175 245 L HN 0.116 nan 8.230 nan 0.000 0.431 246 Y N 4.939 125.263 120.300 0.041 0.000 2.373 246 Y HA 0.398 4.947 4.550 -0.001 0.000 0.336 246 Y C -0.452 175.309 175.900 -0.231 0.000 0.979 246 Y CA -0.941 57.120 58.100 -0.066 0.000 1.080 246 Y CB 1.757 40.174 38.460 -0.071 0.000 1.190 246 Y HN 0.418 nan 8.280 nan 0.000 0.446 247 L N 5.734 126.797 121.223 -0.267 0.000 2.395 247 L HA 0.177 4.516 4.340 -0.001 0.000 0.268 247 L C 0.838 177.519 176.870 -0.315 0.000 1.223 247 L CA 0.056 54.516 54.840 -0.634 0.000 1.093 247 L CB -0.364 41.367 42.059 -0.546 0.000 1.349 247 L HN 0.708 nan 8.230 nan 0.000 0.427 248 V N 2.003 121.779 119.914 -0.230 0.000 2.427 248 V HA 0.389 4.509 4.120 -0.001 0.000 0.248 248 V C 0.927 176.982 176.094 -0.066 0.000 1.051 248 V CA 0.884 63.121 62.300 -0.105 0.000 1.048 248 V CB -1.151 30.637 31.823 -0.057 0.000 0.666 248 V HN 0.868 nan 8.190 nan 0.000 0.456 249 A N -1.142 121.630 122.820 -0.080 0.000 2.594 249 A HA 0.735 5.054 4.320 -0.001 0.000 0.296 249 A C -1.139 176.445 177.584 0.000 0.000 1.056 249 A CA -0.226 51.813 52.037 0.003 0.000 0.693 249 A CB 1.681 20.710 19.000 0.048 0.000 1.278 249 A HN 0.441 nan 8.150 nan 0.000 0.408 250 V N 0.981 120.926 119.914 0.051 0.000 2.715 250 V HA 0.535 4.654 4.120 -0.001 0.000 0.310 250 V C -0.844 175.226 176.094 -0.040 0.000 1.054 250 V CA -0.602 61.684 62.300 -0.023 0.000 0.928 250 V CB 2.120 33.922 31.823 -0.036 0.000 1.007 250 V HN 0.913 nan 8.190 nan 0.000 0.437 251 D N 1.588 121.884 120.400 -0.174 0.000 2.233 251 D HA 0.614 5.254 4.640 -0.001 0.000 0.240 251 D C -1.285 174.838 176.300 -0.294 0.000 1.074 251 D CA 0.291 54.225 54.000 -0.110 0.000 0.838 251 D CB 1.016 41.793 40.800 -0.038 0.000 1.124 251 D HN 0.408 nan 8.370 nan 0.000 0.475 252 Y N 1.141 121.531 120.300 0.151 0.000 2.576 252 Y HA 0.422 4.971 4.550 -0.001 0.000 0.346 252 Y C -1.993 174.053 175.900 0.242 0.000 1.018 252 Y CA -2.397 55.832 58.100 0.214 0.000 1.050 252 Y CB 1.241 39.887 38.460 0.311 0.000 1.280 252 Y HN 0.270 nan 8.280 nan 0.000 0.474 253 P HA 0.006 nan 4.420 nan 0.000 0.265 253 P C 0.145 177.584 177.300 0.232 0.000 1.193 253 P CA 0.333 63.600 63.100 0.279 0.000 0.765 253 P CB 0.748 32.575 31.700 0.212 0.000 0.823 254 D N 2.832 123.296 120.400 0.107 0.000 2.309 254 D HA -0.149 4.491 4.640 -0.001 0.000 0.212 254 D C 1.733 178.039 176.300 0.011 0.000 0.968 254 D CA 0.926 54.968 54.000 0.069 0.000 0.882 254 D CB 0.067 40.888 40.800 0.035 0.000 0.918 254 D HN 0.533 nan 8.370 nan 0.000 0.503 255 R N 0.221 120.670 120.500 -0.086 0.000 2.120 255 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 255 R C 1.712 177.915 176.300 -0.162 0.000 1.123 255 R CA 1.107 57.100 56.100 -0.177 0.000 0.975 255 R CB -0.849 29.269 30.300 -0.304 0.000 0.866 255 R HN 0.166 nan 8.270 nan 0.000 0.446 256 Y N 1.088 121.427 120.300 0.066 0.000 2.439 256 Y HA -0.019 4.530 4.550 -0.001 0.000 0.292 256 Y C 0.177 176.040 175.900 -0.061 0.000 1.130 256 Y CA 0.845 58.958 58.100 0.021 0.000 1.254 256 Y CB -0.479 38.048 38.460 0.113 0.000 1.000 256 Y HN 0.234 nan 8.280 nan 0.000 0.554 257 D N 0.195 120.649 120.400 0.089 0.000 2.737 257 D HA -0.196 4.443 4.640 -0.001 0.000 0.238 257 D C -0.949 175.295 176.300 -0.094 0.000 1.157 257 D CA 0.235 54.231 54.000 -0.007 0.000 0.694 257 D CB -1.085 39.697 40.800 -0.030 0.000 1.021 257 D HN 0.210 nan 8.370 nan 0.000 0.420 258 L N 0.862 122.019 121.223 -0.110 0.000 2.357 258 L HA 0.542 4.881 4.340 -0.001 0.000 0.273 258 L C -1.326 175.275 176.870 -0.449 0.000 1.080 258 L CA -1.859 52.775 54.840 -0.343 0.000 0.803 258 L CB 0.787 42.686 42.059 -0.267 0.000 1.174 258 L HN 0.120 nan 8.230 nan 0.000 0.443 259 P HA 0.113 nan 4.420 nan 0.000 0.271 259 P C -1.284 175.671 177.300 -0.576 0.000 1.216 259 P CA -0.303 62.374 63.100 -0.705 0.000 0.771 259 P CB 0.679 31.840 31.700 -0.898 0.000 0.864 260 K N 3.908 124.159 120.400 -0.247 0.000 2.540 260 K HA 0.333 4.652 4.320 -0.001 0.000 0.218 260 K C -1.748 174.840 176.600 -0.020 0.000 1.017 260 K CA -1.361 54.883 56.287 -0.072 0.000 1.029 260 K CB 0.937 33.431 32.500 -0.009 0.000 1.348 260 K HN 0.479 nan 8.250 nan 0.000 0.508 261 P HA 0.269 nan 4.420 nan 0.000 0.277 261 P C -2.588 174.747 177.300 0.059 0.000 1.271 261 P CA -1.266 61.868 63.100 0.056 0.000 0.795 261 P CB -0.139 31.635 31.700 0.124 0.000 1.101 262 P HA 0.012 nan 4.420 nan 0.000 0.264 262 P C 0.985 178.293 177.300 0.015 0.000 1.193 262 P CA 0.221 63.335 63.100 0.022 0.000 0.763 262 P CB 0.446 32.153 31.700 0.012 0.000 0.810 263 M N 1.273 120.874 119.600 0.002 0.000 2.447 263 M HA 0.133 4.613 4.480 -0.001 0.000 0.264 263 M C 1.197 177.449 176.300 -0.080 0.000 1.095 263 M CA 0.914 56.203 55.300 -0.018 0.000 1.125 263 M CB -0.925 31.672 32.600 -0.004 0.000 1.389 263 M HN 0.433 nan 8.290 nan 0.000 0.459 264 G N 2.219 110.961 108.800 -0.096 0.000 2.614 264 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.303 264 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.303 264 G C -2.385 172.362 174.900 -0.256 0.000 1.270 264 G CA 0.136 45.130 45.100 -0.178 0.000 0.988 264 G HN 0.480 nan 8.290 nan 0.000 0.551 265 P HA 0.394 nan 4.420 nan 0.000 0.272 265 P C 1.454 178.479 177.300 -0.458 0.000 1.223 265 P CA 0.550 63.335 63.100 -0.525 0.000 0.784 265 P CB 0.787 31.870 31.700 -1.029 0.000 0.923 266 L N -0.152 120.805 121.223 -0.444 0.000 6.032 266 L HA -0.370 3.970 4.340 -0.001 0.000 0.053 266 L C 1.945 178.540 176.870 -0.458 0.000 2.286 266 L CA 1.349 55.828 54.840 -0.602 0.000 1.682 266 L CB -1.872 39.654 42.059 -0.888 0.000 2.737 266 L HN 0.289 nan 8.230 nan 0.000 0.986 267 F N -0.083 119.781 119.950 -0.142 0.000 2.699 267 F HA 0.134 4.660 4.527 -0.001 0.000 0.298 267 F C 1.330 177.061 175.800 -0.116 0.000 1.154 267 F CA 0.113 58.050 58.000 -0.105 0.000 1.457 267 F CB -0.585 38.365 39.000 -0.082 0.000 1.106 267 F HN 0.067 nan 8.300 nan 0.000 0.585 268 L N 1.320 122.490 121.223 -0.090 0.000 2.584 268 L HA 0.072 4.411 4.340 -0.001 0.000 0.272 268 L C 0.960 177.798 176.870 -0.052 0.000 1.195 268 L CA -0.522 54.237 54.840 -0.135 0.000 0.920 268 L CB -0.095 41.811 42.059 -0.254 0.000 1.173 268 L HN 0.149 nan 8.230 nan 0.000 0.489 269 A N 3.892 126.717 122.820 0.007 0.000 2.555 269 A HA -0.030 4.289 4.320 -0.001 0.000 0.233 269 A C 0.140 177.732 177.584 0.013 0.000 1.060 269 A CA -0.206 51.852 52.037 0.034 0.000 0.759 269 A CB 0.125 19.169 19.000 0.073 0.000 0.995 269 A HN 0.804 nan 8.150 nan 0.000 0.506 270 D N 0.000 120.409 120.400 0.015 0.000 6.856 270 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 270 D CA 0.000 54.007 54.000 0.011 0.000 0.868 270 D CB 0.000 40.808 40.800 0.013 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683