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 2abs_1_A DATA FIRST_RESID 10 DATA SEQUENCE TGPMRVFAIG NPILDLVAEV PSSFLDEFFL KRGDATLATP EQMRIYSTLD DATA SEQUENCE QFNPTSLPGG SALNSVRVVQ KLLRKPGSAG YMGAIGDDPR GQVLKELCDK DATA SEQUENCE EGLATRFMVA PGQSTGVCAV LINEKERTLC THLGACGSFR LPEDWTTFAS DATA SEQUENCE GALIFYATAY TLTATPKNAL EVAGYAHGIP NAIFTLNLSA PFCVELYKDA DATA SEQUENCE MQSLLLHTNI LFGNEEEFAH LAKVHNLVXX XXXXXXXXNK EHAVEVCTGA DATA SEQUENCE LRLLTAGQNT SATKLVVMTR GHNPVIAAEQ TADGTVVVHE VGVPVVAAEK DATA SEQUENCE IVDTNGAGDA FVGGFLYALS QGKTVKQCIM CGNACAQDVI QHVGFSLSFT 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.681 174.700 -0.032 0.000 1.109 10 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 10 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 11 G N 3.033 111.816 108.800 -0.030 0.000 2.552 11 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.265 11 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.265 11 G C -2.587 172.304 174.900 -0.013 0.000 1.234 11 G CA -0.067 45.017 45.100 -0.026 0.000 0.944 11 G HN 0.776 nan 8.290 nan 0.000 0.568 12 P HA 0.332 nan 4.420 nan 0.000 0.275 12 P C -0.058 177.232 177.300 -0.016 0.000 1.227 12 P CA -0.231 62.858 63.100 -0.019 0.000 0.781 12 P CB 0.840 32.532 31.700 -0.013 0.000 0.906 13 M N 4.094 123.677 119.600 -0.029 0.000 2.227 13 M HA 0.034 4.514 4.480 -0.000 0.000 0.349 13 M C 0.969 177.266 176.300 -0.005 0.000 1.443 13 M CA 0.082 55.372 55.300 -0.016 0.000 1.110 13 M CB 0.464 33.040 32.600 -0.040 0.000 1.773 13 M HN 0.223 nan 8.290 nan 0.000 0.463 14 R N 3.304 123.809 120.500 0.009 0.000 2.250 14 R HA 0.306 4.646 4.340 -0.000 0.000 0.194 14 R C -0.528 175.765 176.300 -0.012 0.000 0.927 14 R CA 0.420 56.519 56.100 -0.003 0.000 1.052 14 R CB 0.427 30.731 30.300 0.007 0.000 1.055 14 R HN 0.537 nan 8.270 nan 0.000 0.537 15 V N 1.487 121.415 119.914 0.024 0.000 2.686 15 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 15 V C -1.302 174.873 176.094 0.135 0.000 1.065 15 V CA -1.064 61.259 62.300 0.038 0.000 0.894 15 V CB 2.450 34.305 31.823 0.053 0.000 1.004 15 V HN -0.002 nan 8.190 nan 0.000 0.424 16 F N 3.888 123.829 119.950 -0.014 0.000 2.507 16 F HA 0.890 5.417 4.527 -0.000 0.000 0.325 16 F C 0.013 175.959 175.800 0.243 0.000 1.116 16 F CA -0.424 57.668 58.000 0.153 0.000 0.930 16 F CB 1.599 40.733 39.000 0.224 0.000 1.146 16 F HN 0.657 nan 8.300 nan 0.000 0.447 17 A N 6.480 128.872 122.820 -0.712 0.000 2.469 17 A HA 0.828 5.148 4.320 -0.000 0.000 0.299 17 A C -1.218 175.788 177.584 -0.964 0.000 1.098 17 A CA -0.768 50.977 52.037 -0.487 0.000 0.737 17 A CB 1.325 20.346 19.000 0.035 0.000 1.312 17 A HN 0.916 nan 8.150 nan 0.000 0.414 18 I N -1.186 119.020 120.570 -0.606 0.000 2.648 18 I HA 0.986 5.156 4.170 -0.000 0.000 0.304 18 I C 0.188 176.000 176.117 -0.509 0.000 1.009 18 I CA -0.623 60.286 61.300 -0.652 0.000 1.114 18 I CB 2.214 40.051 38.000 -0.271 0.000 1.293 18 I HN 0.919 nan 8.210 nan 0.000 0.449 19 G N 2.762 111.205 108.800 -0.595 0.000 2.554 19 G HA2 0.286 4.246 3.960 -0.000 0.000 0.306 19 G HA3 0.286 4.246 3.960 -0.000 0.000 0.306 19 G C -1.841 172.986 174.900 -0.122 0.000 1.320 19 G CA -0.826 44.170 45.100 -0.173 0.000 0.800 19 G HN 0.571 nan 8.290 nan 0.000 0.481 20 N N 2.369 121.081 118.700 0.021 0.000 2.609 20 N HA 0.412 5.152 4.740 -0.000 0.000 0.234 20 N C -2.644 172.872 175.510 0.009 0.000 1.001 20 N CA -1.117 51.920 53.050 -0.021 0.000 0.926 20 N CB 1.790 40.240 38.487 -0.061 0.000 1.130 20 N HN 0.227 nan 8.380 nan 0.000 0.510 21 P HA 0.271 nan 4.420 nan 0.000 0.275 21 P C -0.399 176.813 177.300 -0.147 0.000 1.227 21 P CA -0.229 62.850 63.100 -0.035 0.000 0.781 21 P CB 1.374 33.075 31.700 0.001 0.000 0.906 22 I N 3.048 123.519 120.570 -0.166 0.000 2.647 22 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 22 I C -0.065 175.954 176.117 -0.165 0.000 1.078 22 I CA -1.114 60.087 61.300 -0.165 0.000 1.048 22 I CB 1.955 39.871 38.000 -0.141 0.000 1.239 22 I HN 0.232 nan 8.210 nan 0.000 0.421 23 L N 5.050 126.179 121.223 -0.157 0.000 2.264 23 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 23 L C -0.449 176.370 176.870 -0.085 0.000 1.044 23 L CA 0.052 54.819 54.840 -0.122 0.000 0.807 23 L CB 0.467 42.453 42.059 -0.122 0.000 1.192 23 L HN 0.364 nan 8.230 nan 0.000 0.425 24 D N 5.015 125.382 120.400 -0.056 0.000 2.304 24 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 24 D C -0.616 175.685 176.300 0.002 0.000 1.107 24 D CA 0.372 54.361 54.000 -0.019 0.000 0.885 24 D CB 1.245 42.039 40.800 -0.011 0.000 1.192 24 D HN 0.400 nan 8.370 nan 0.000 0.436 25 L N 2.258 123.501 121.223 0.034 0.000 2.318 25 L HA 0.384 4.724 4.340 -0.000 0.000 0.277 25 L C -0.710 176.185 176.870 0.042 0.000 1.008 25 L CA -0.916 53.952 54.840 0.047 0.000 0.846 25 L CB 1.478 43.590 42.059 0.089 0.000 1.220 25 L HN -0.025 nan 8.230 nan 0.000 0.423 26 V N 2.686 122.614 119.914 0.024 0.000 2.370 26 V HA 0.841 4.961 4.120 -0.000 0.000 0.283 26 V C 0.189 176.278 176.094 -0.008 0.000 1.023 26 V CA -0.332 61.974 62.300 0.010 0.000 0.857 26 V CB 1.362 33.190 31.823 0.009 0.000 0.985 26 V HN 0.840 nan 8.190 nan 0.000 0.443 27 A N 3.639 126.432 122.820 -0.044 0.000 2.547 27 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 27 A C -0.790 176.692 177.584 -0.170 0.000 1.056 27 A CA -0.721 51.259 52.037 -0.095 0.000 0.688 27 A CB 1.582 20.514 19.000 -0.113 0.000 1.282 27 A HN 0.800 nan 8.150 nan 0.000 0.400 28 E N 0.668 120.768 120.200 -0.167 0.000 2.344 28 E HA 0.437 4.786 4.350 -0.000 0.000 0.270 28 E C -0.203 176.155 176.600 -0.403 0.000 1.021 28 E CA 0.152 56.434 56.400 -0.197 0.000 0.887 28 E CB 0.859 30.489 29.700 -0.117 0.000 0.997 28 E HN 1.342 nan 8.360 nan 0.000 0.429 29 V N 2.008 121.664 119.914 -0.429 0.000 2.962 29 V HA 0.760 4.880 4.120 -0.000 0.000 0.313 29 V C -2.538 173.378 176.094 -0.296 0.000 1.099 29 V CA -2.455 59.434 62.300 -0.686 0.000 0.971 29 V CB 1.646 33.000 31.823 -0.781 0.000 1.028 29 V HN 0.697 nan 8.190 nan 0.000 0.430 30 P HA 0.301 nan 4.420 nan 0.000 0.274 30 P C 0.655 177.974 177.300 0.032 0.000 1.237 30 P CA -0.056 63.029 63.100 -0.025 0.000 0.793 30 P CB 1.298 33.030 31.700 0.054 0.000 0.977 31 S N 0.850 116.565 115.700 0.025 0.000 2.419 31 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 31 S C 1.946 176.571 174.600 0.042 0.000 1.016 31 S CA 1.760 59.978 58.200 0.029 0.000 0.974 31 S CB -0.886 62.320 63.200 0.010 0.000 0.786 31 S HN 0.726 nan 8.310 nan 0.000 0.492 32 S N 1.290 117.024 115.700 0.058 0.000 2.400 32 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 32 S C 1.580 176.237 174.600 0.096 0.000 1.025 32 S CA 0.956 59.186 58.200 0.050 0.000 0.993 32 S CB -0.743 62.499 63.200 0.070 0.000 0.808 32 S HN 0.496 nan 8.310 nan 0.000 0.478 33 F N 2.478 122.449 119.950 0.035 0.000 2.186 33 F HA 0.165 4.692 4.527 -0.000 0.000 0.299 33 F C 1.918 177.784 175.800 0.110 0.000 1.090 33 F CA 0.848 58.920 58.000 0.121 0.000 1.307 33 F CB -0.326 38.768 39.000 0.157 0.000 1.019 33 F HN 0.125 nan 8.300 nan 0.000 0.489 34 L N -0.310 120.973 121.223 0.100 0.000 2.046 34 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 34 L C 2.069 178.871 176.870 -0.115 0.000 1.077 34 L CA 1.413 56.255 54.840 0.003 0.000 0.747 34 L CB -0.919 41.159 42.059 0.033 0.000 0.896 34 L HN 0.042 nan 8.230 nan 0.000 0.432 35 D N -0.075 120.230 120.400 -0.157 0.000 2.144 35 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 35 D C 2.027 177.982 176.300 -0.574 0.000 0.984 35 D CA 1.081 54.878 54.000 -0.338 0.000 0.834 35 D CB -0.061 40.580 40.800 -0.264 0.000 0.955 35 D HN 0.405 nan 8.370 nan 0.000 0.465 36 E N -0.565 119.364 120.200 -0.451 0.000 2.118 36 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 36 E C 0.728 176.837 176.600 -0.818 0.000 0.992 36 E CA 0.858 56.881 56.400 -0.629 0.000 0.804 36 E CB -0.040 29.296 29.700 -0.606 0.000 0.741 36 E HN 0.214 nan 8.360 nan 0.000 0.458 37 F N -0.980 118.713 119.950 -0.428 0.000 2.647 37 F HA 0.245 4.771 4.527 -0.000 0.000 0.300 37 F C -0.403 175.339 175.800 -0.097 0.000 1.106 37 F CA -0.374 57.462 58.000 -0.274 0.000 1.313 37 F CB 0.375 39.150 39.000 -0.375 0.000 1.007 37 F HN -0.109 nan 8.300 nan 0.000 0.536 38 F N 0.262 120.199 119.950 -0.020 0.000 3.090 38 F HA -0.266 4.261 4.527 -0.000 0.000 0.282 38 F C 0.047 175.853 175.800 0.011 0.000 0.923 38 F CA -0.155 57.837 58.000 -0.012 0.000 0.977 38 F CB -1.766 37.222 39.000 -0.020 0.000 0.954 38 F HN -0.127 nan 8.300 nan 0.000 0.695 39 L N 0.293 121.581 121.223 0.108 0.000 2.334 39 L HA 0.312 4.652 4.340 -0.000 0.000 0.277 39 L C 0.634 177.549 176.870 0.074 0.000 1.075 39 L CA -0.590 54.301 54.840 0.085 0.000 0.804 39 L CB 1.401 43.488 42.059 0.047 0.000 1.174 39 L HN 0.053 nan 8.230 nan 0.000 0.438 40 K N 3.747 124.191 120.400 0.073 0.000 2.248 40 K HA 0.235 4.555 4.320 -0.000 0.000 0.281 40 K C -0.028 176.600 176.600 0.047 0.000 1.054 40 K CA -0.640 55.683 56.287 0.061 0.000 0.903 40 K CB 0.799 33.334 32.500 0.060 0.000 1.077 40 K HN 0.441 nan 8.250 nan 0.000 0.474 41 R N 3.022 123.545 120.500 0.039 0.000 2.538 41 R HA -0.030 4.310 4.340 -0.000 0.000 0.282 41 R C 0.557 176.877 176.300 0.034 0.000 1.009 41 R CA 1.734 57.854 56.100 0.033 0.000 1.063 41 R CB -0.051 30.265 30.300 0.026 0.000 0.945 41 R HN 1.001 nan 8.270 nan 0.000 0.414 42 G N 2.850 111.671 108.800 0.035 0.000 2.179 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 42 G C -0.371 174.555 174.900 0.043 0.000 0.977 42 G CA 0.388 45.511 45.100 0.037 0.000 0.641 42 G HN 0.668 nan 8.290 nan 0.000 0.533 43 D N 0.581 121.008 120.400 0.044 0.000 2.253 43 D HA 0.676 5.316 4.640 -0.000 0.000 0.249 43 D C 0.415 176.745 176.300 0.049 0.000 1.049 43 D CA 0.739 54.767 54.000 0.048 0.000 0.929 43 D CB 1.449 42.278 40.800 0.047 0.000 1.176 43 D HN 0.697 nan 8.370 nan 0.000 0.437 44 A N 1.123 123.974 122.820 0.052 0.000 2.267 44 A HA 0.627 4.947 4.320 -0.000 0.000 0.315 44 A C 0.017 177.629 177.584 0.047 0.000 1.297 44 A CA -0.498 51.570 52.037 0.052 0.000 0.865 44 A CB 0.352 19.388 19.000 0.059 0.000 1.165 44 A HN 0.526 nan 8.150 nan 0.000 0.513 45 T N -0.031 114.548 114.554 0.042 0.000 2.865 45 T HA 0.728 5.078 4.350 -0.000 0.000 0.294 45 T C -0.476 174.245 174.700 0.034 0.000 1.119 45 T CA -0.803 61.318 62.100 0.034 0.000 1.007 45 T CB 0.816 69.706 68.868 0.037 0.000 1.225 45 T HN 0.392 nan 8.240 nan 0.000 0.515 46 L N 1.443 122.680 121.223 0.023 0.000 2.312 46 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 46 L C 0.957 177.868 176.870 0.068 0.000 1.070 46 L CA -1.279 53.583 54.840 0.037 0.000 0.805 46 L CB 1.136 43.193 42.059 -0.003 0.000 1.174 46 L HN 1.019 nan 8.230 nan 0.000 0.434 47 A N 1.952 124.846 122.820 0.123 0.000 2.520 47 A HA 0.356 4.675 4.320 -0.000 0.000 0.245 47 A C 0.602 178.242 177.584 0.094 0.000 1.072 47 A CA -0.158 51.951 52.037 0.120 0.000 0.761 47 A CB -0.087 19.038 19.000 0.208 0.000 1.004 47 A HN 0.776 nan 8.150 nan 0.000 0.499 48 T N 0.833 115.425 114.554 0.063 0.000 2.816 48 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 48 T C -1.887 172.841 174.700 0.048 0.000 0.993 48 T CA -1.325 60.807 62.100 0.053 0.000 0.994 48 T CB 0.649 69.544 68.868 0.046 0.000 1.025 48 T HN 0.313 nan 8.240 nan 0.000 0.529 49 P HA -0.060 nan 4.420 nan 0.000 0.215 49 P C 1.380 178.704 177.300 0.039 0.000 1.153 49 P CA 1.096 64.212 63.100 0.027 0.000 0.853 49 P CB 0.047 31.760 31.700 0.022 0.000 0.788 50 E N -0.689 119.545 120.200 0.057 0.000 2.268 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 50 E C 1.833 178.527 176.600 0.157 0.000 0.995 50 E CA 0.708 57.162 56.400 0.090 0.000 0.836 50 E CB -0.226 29.525 29.700 0.084 0.000 0.763 50 E HN 0.439 nan 8.360 nan 0.000 0.491 51 Q N -0.487 119.380 119.800 0.111 0.000 2.451 51 Q HA 0.027 4.366 4.340 -0.000 0.000 0.206 51 Q C 1.763 177.669 176.000 -0.155 0.000 0.947 51 Q CA 0.216 56.029 55.803 0.017 0.000 0.937 51 Q CB 0.247 28.971 28.738 -0.023 0.000 1.025 51 Q HN 0.243 nan 8.270 nan 0.000 0.511 52 M N -0.038 119.543 119.600 -0.032 0.000 2.279 52 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 52 M C 1.529 177.812 176.300 -0.030 0.000 1.062 52 M CA 1.485 56.784 55.300 -0.002 0.000 1.099 52 M CB -0.599 31.990 32.600 -0.018 0.000 1.394 52 M HN 0.164 nan 8.290 nan 0.000 0.426 53 R N -0.115 120.377 120.500 -0.013 0.000 2.328 53 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 53 R C 2.080 178.305 176.300 -0.124 0.000 1.056 53 R CA 0.433 56.553 56.100 0.033 0.000 1.016 53 R CB -0.409 29.999 30.300 0.179 0.000 0.872 53 R HN 0.352 nan 8.270 nan 0.000 0.471 54 I N 0.063 120.278 120.570 -0.591 0.000 2.394 54 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 54 I C 1.203 177.056 176.117 -0.440 0.000 1.136 54 I CA 1.399 62.156 61.300 -0.906 0.000 1.425 54 I CB 0.076 37.241 38.000 -1.392 0.000 1.079 54 I HN 0.169 nan 8.210 nan 0.000 0.425 55 Y N 0.449 120.699 120.300 -0.082 0.000 2.242 55 Y HA -0.242 4.308 4.550 -0.000 0.000 0.291 55 Y C 2.956 178.860 175.900 0.007 0.000 1.137 55 Y CA 1.345 59.431 58.100 -0.024 0.000 1.181 55 Y CB -0.628 37.811 38.460 -0.035 0.000 0.989 55 Y HN 0.285 nan 8.280 nan 0.000 0.527 56 S N -0.860 114.917 115.700 0.127 0.000 2.371 56 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 56 S C 2.005 176.645 174.600 0.067 0.000 1.029 56 S CA 1.238 59.489 58.200 0.085 0.000 0.978 56 S CB -1.299 61.944 63.200 0.071 0.000 0.833 56 S HN 0.558 nan 8.310 nan 0.000 0.466 57 T N 0.008 114.622 114.554 0.101 0.000 3.007 57 T HA 0.117 4.467 4.350 -0.000 0.000 0.270 57 T C 1.547 176.302 174.700 0.092 0.000 1.107 57 T CA 0.611 62.800 62.100 0.149 0.000 1.118 57 T CB -0.607 68.471 68.868 0.351 0.000 0.889 57 T HN 0.196 nan 8.240 nan 0.000 0.506 58 L N 2.460 123.746 121.223 0.104 0.000 2.362 58 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 58 L C 2.628 179.483 176.870 -0.026 0.000 1.134 58 L CA 1.721 56.602 54.840 0.068 0.000 0.807 58 L CB -1.174 40.959 42.059 0.122 0.000 0.927 58 L HN 0.577 nan 8.230 nan 0.000 0.447 59 D N -1.255 119.114 120.400 -0.052 0.000 2.218 59 D HA -0.267 4.373 4.640 -0.000 0.000 0.204 59 D C 1.845 178.048 176.300 -0.161 0.000 0.976 59 D CA 1.234 55.195 54.000 -0.065 0.000 0.853 59 D CB -0.527 40.248 40.800 -0.041 0.000 0.939 59 D HN 0.739 nan 8.370 nan 0.000 0.481 60 Q N -1.241 118.358 119.800 -0.336 0.000 2.297 60 Q HA -0.082 4.258 4.340 -0.000 0.000 0.208 60 Q C 1.139 176.840 176.000 -0.498 0.000 0.981 60 Q CA 1.437 56.955 55.803 -0.475 0.000 0.876 60 Q CB -0.497 27.825 28.738 -0.694 0.000 0.921 60 Q HN 0.586 nan 8.270 nan 0.000 0.446 61 F N 1.114 120.988 119.950 -0.127 0.000 2.765 61 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 61 F C -0.032 175.718 175.800 -0.084 0.000 1.111 61 F CA -0.506 57.417 58.000 -0.128 0.000 1.359 61 F CB -0.039 38.842 39.000 -0.198 0.000 1.097 61 F HN 0.039 nan 8.300 nan 0.000 0.577 62 N N 0.388 119.115 118.700 0.045 0.000 2.708 62 N HA -0.134 4.606 4.740 -0.000 0.000 0.255 62 N C -2.551 172.985 175.510 0.044 0.000 1.046 62 N CA 0.404 53.471 53.050 0.030 0.000 0.715 62 N CB -1.483 37.015 38.487 0.019 0.000 0.895 62 N HN 0.224 nan 8.380 nan 0.000 0.545 63 P HA 0.118 nan 4.420 nan 0.000 0.272 63 P C -0.113 177.202 177.300 0.025 0.000 1.230 63 P CA 0.186 63.312 63.100 0.044 0.000 0.788 63 P CB 0.704 32.438 31.700 0.056 0.000 0.949 64 T N 1.348 115.912 114.554 0.017 0.000 2.767 64 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 64 T C 0.298 175.002 174.700 0.007 0.000 0.963 64 T CA -0.134 61.971 62.100 0.009 0.000 1.019 64 T CB 0.229 69.100 68.868 0.005 0.000 0.923 64 T HN 0.224 nan 8.240 nan 0.000 0.468 65 S N 3.551 119.252 115.700 0.002 0.000 2.523 65 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 65 S C -0.275 174.318 174.600 -0.012 0.000 1.281 65 S CA -0.668 57.528 58.200 -0.006 0.000 1.050 65 S CB 0.114 63.307 63.200 -0.012 0.000 0.937 65 S HN 0.445 nan 8.310 nan 0.000 0.492 66 L N 3.564 124.777 121.223 -0.018 0.000 2.424 66 L HA 0.505 4.845 4.340 -0.000 0.000 0.258 66 L C -2.684 174.161 176.870 -0.042 0.000 0.995 66 L CA -2.717 52.111 54.840 -0.020 0.000 0.821 66 L CB 2.314 44.370 42.059 -0.005 0.000 1.383 66 L HN 0.350 nan 8.230 nan 0.000 0.410 67 P HA 0.284 nan 4.420 nan 0.000 0.269 67 P C -0.475 176.762 177.300 -0.104 0.000 1.215 67 P CA -0.042 63.005 63.100 -0.087 0.000 0.780 67 P CB 0.903 32.554 31.700 -0.081 0.000 0.898 68 G N -0.705 108.010 108.800 -0.143 0.000 2.682 68 G HA2 0.667 4.627 3.960 -0.000 0.000 0.303 68 G HA3 0.667 4.627 3.960 -0.000 0.000 0.303 68 G C -0.786 174.007 174.900 -0.178 0.000 1.341 68 G CA -0.402 44.601 45.100 -0.162 0.000 0.784 68 G HN 0.768 nan 8.290 nan 0.000 0.497 69 G N -1.507 107.195 108.800 -0.164 0.000 2.788 69 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 69 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 69 G C 0.787 175.615 174.900 -0.119 0.000 1.147 69 G CA 0.590 45.609 45.100 -0.134 0.000 0.755 69 G HN 1.843 nan 8.290 nan 0.000 0.634 70 S N 0.835 116.519 115.700 -0.026 0.000 2.343 70 S HA 0.033 4.503 4.470 -0.000 0.000 0.219 70 S C 2.923 177.565 174.600 0.069 0.000 1.033 70 S CA 2.610 60.837 58.200 0.045 0.000 1.014 70 S CB -0.440 62.909 63.200 0.248 0.000 0.915 70 S HN 2.176 nan 8.310 nan 0.000 0.435 71 A N 1.200 124.122 122.820 0.171 0.000 1.933 71 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 71 A C 2.171 179.874 177.584 0.198 0.000 1.175 71 A CA 1.613 53.825 52.037 0.292 0.000 0.628 71 A CB -0.887 18.276 19.000 0.271 0.000 0.814 71 A HN 0.565 nan 8.150 nan 0.000 0.444 72 L N 0.463 121.695 121.223 0.015 0.000 2.017 72 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 72 L C 1.849 178.583 176.870 -0.226 0.000 1.073 72 L CA 2.208 56.850 54.840 -0.330 0.000 0.745 72 L CB -0.877 40.851 42.059 -0.553 0.000 0.894 72 L HN 0.325 nan 8.230 nan 0.000 0.432 73 N N -0.762 117.763 118.700 -0.292 0.000 2.120 73 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 73 N C 1.914 177.301 175.510 -0.204 0.000 1.024 73 N CA 1.513 54.255 53.050 -0.513 0.000 0.852 73 N CB -0.380 37.367 38.487 -1.234 0.000 1.003 73 N HN 0.343 nan 8.380 nan 0.000 0.424 74 S N 0.292 115.943 115.700 -0.083 0.000 2.368 74 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 74 S C 2.203 176.817 174.600 0.023 0.000 1.030 74 S CA 1.367 59.574 58.200 0.011 0.000 0.999 74 S CB -0.391 62.775 63.200 -0.057 0.000 0.844 74 S HN 0.398 nan 8.310 nan 0.000 0.459 75 V N 0.582 120.519 119.914 0.039 0.000 2.667 75 V HA 0.010 4.130 4.120 -0.000 0.000 0.252 75 V C 1.968 178.092 176.094 0.049 0.000 1.065 75 V CA 1.207 63.540 62.300 0.054 0.000 1.083 75 V CB -0.791 31.096 31.823 0.106 0.000 0.692 75 V HN 0.253 nan 8.190 nan 0.000 0.468 76 R N 0.335 120.859 120.500 0.040 0.000 2.120 76 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 76 R C 2.310 178.695 176.300 0.142 0.000 1.123 76 R CA 1.558 57.704 56.100 0.076 0.000 0.975 76 R CB -0.624 29.720 30.300 0.073 0.000 0.866 76 R HN 0.525 nan 8.270 nan 0.000 0.446 77 V N 0.293 120.325 119.914 0.197 0.000 2.295 77 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 77 V C 2.308 178.417 176.094 0.024 0.000 1.049 77 V CA 1.709 64.118 62.300 0.182 0.000 1.024 77 V CB -0.382 31.538 31.823 0.162 0.000 0.648 77 V HN 0.118 nan 8.190 nan 0.000 0.447 78 V N -0.131 119.798 119.914 0.024 0.000 2.287 78 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 78 V C 2.505 178.614 176.094 0.025 0.000 1.053 78 V CA 2.451 64.771 62.300 0.033 0.000 1.027 78 V CB -0.778 31.084 31.823 0.065 0.000 0.646 78 V HN 0.583 nan 8.190 nan 0.000 0.447 79 Q N 0.757 120.581 119.800 0.040 0.000 2.084 79 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 79 Q C 2.100 178.110 176.000 0.017 0.000 0.978 79 Q CA 2.220 58.044 55.803 0.036 0.000 0.844 79 Q CB -0.433 28.331 28.738 0.043 0.000 0.898 79 Q HN 0.553 nan 8.270 nan 0.000 0.426 80 K N -0.328 120.089 120.400 0.028 0.000 2.057 80 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 80 K C 1.857 178.432 176.600 -0.042 0.000 1.049 80 K CA 1.492 57.798 56.287 0.032 0.000 0.931 80 K CB -0.343 32.234 32.500 0.128 0.000 0.714 80 K HN 0.356 nan 8.250 nan 0.000 0.440 81 L N -0.123 120.998 121.223 -0.170 0.000 2.179 81 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 81 L C 2.183 178.898 176.870 -0.259 0.000 1.096 81 L CA 0.682 55.265 54.840 -0.428 0.000 0.779 81 L CB -0.208 41.189 42.059 -1.103 0.000 0.922 81 L HN 0.158 nan 8.230 nan 0.000 0.443 82 L N -1.316 119.866 121.223 -0.069 0.000 2.270 82 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 82 L C 2.103 178.994 176.870 0.035 0.000 1.104 82 L CA 0.277 55.164 54.840 0.078 0.000 0.804 82 L CB -0.095 42.039 42.059 0.126 0.000 0.937 82 L HN 0.351 nan 8.230 nan 0.000 0.450 83 R N 0.585 121.090 120.500 0.010 0.000 2.248 83 R HA -0.241 4.099 4.340 -0.000 0.000 0.154 83 R C 0.240 176.549 176.300 0.015 0.000 0.881 83 R CA 1.704 57.809 56.100 0.009 0.000 1.877 83 R CB -1.175 29.128 30.300 0.005 0.000 0.832 83 R HN 0.258 nan 8.270 nan 0.000 0.665 84 K N 2.554 122.966 120.400 0.019 0.000 2.448 84 K HA 0.141 4.461 4.320 -0.000 0.000 0.278 84 K C -2.257 174.351 176.600 0.014 0.000 1.009 84 K CA -0.982 55.314 56.287 0.015 0.000 0.995 84 K CB 0.244 32.752 32.500 0.014 0.000 0.917 84 K HN 0.150 nan 8.250 nan 0.000 0.481 85 P HA -0.101 nan 4.420 nan 0.000 0.264 85 P C 0.397 177.699 177.300 0.004 0.000 1.183 85 P CA 0.932 64.038 63.100 0.010 0.000 0.763 85 P CB 0.463 32.168 31.700 0.008 0.000 0.807 86 G N 2.313 111.117 108.800 0.007 0.000 2.147 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 86 G C 1.247 176.145 174.900 -0.003 0.000 1.005 86 G CA 0.435 45.530 45.100 -0.009 0.000 0.713 86 G HN 0.452 nan 8.290 nan 0.000 0.515 87 S N -0.550 115.160 115.700 0.017 0.000 2.402 87 S HA 0.385 4.854 4.470 -0.000 0.000 0.229 87 S C 1.371 175.999 174.600 0.047 0.000 1.021 87 S CA 1.514 59.733 58.200 0.030 0.000 0.974 87 S CB 0.107 63.333 63.200 0.043 0.000 0.800 87 S HN 1.770 nan 8.310 nan 0.000 0.484 88 A N 0.201 123.058 122.820 0.062 0.000 2.401 88 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 88 A C -0.053 177.611 177.584 0.134 0.000 1.075 88 A CA -0.357 51.737 52.037 0.096 0.000 0.746 88 A CB 1.547 20.601 19.000 0.091 0.000 1.277 88 A HN 0.318 nan 8.150 nan 0.000 0.425 89 G N -0.890 108.048 108.800 0.229 0.000 2.533 89 G HA2 0.620 4.580 3.960 -0.000 0.000 0.304 89 G HA3 0.620 4.580 3.960 -0.000 0.000 0.304 89 G C -1.749 173.372 174.900 0.369 0.000 1.263 89 G CA -0.508 44.833 45.100 0.402 0.000 0.964 89 G HN 1.077 nan 8.290 nan 0.000 0.479 90 Y N 0.190 120.623 120.300 0.221 0.000 2.519 90 Y HA 0.676 5.226 4.550 -0.000 0.000 0.336 90 Y C -0.918 174.868 175.900 -0.190 0.000 1.089 90 Y CA -1.039 56.974 58.100 -0.144 0.000 1.025 90 Y CB 2.008 40.395 38.460 -0.121 0.000 1.318 90 Y HN 0.534 nan 8.280 nan 0.000 0.452 91 M N 4.559 123.709 119.600 -0.751 0.000 2.518 91 M HA 0.802 5.282 4.480 -0.000 0.000 0.300 91 M C -0.392 175.233 176.300 -1.124 0.000 1.175 91 M CA -0.721 54.220 55.300 -0.598 0.000 0.890 91 M CB 2.607 35.121 32.600 -0.143 0.000 1.710 91 M HN 0.883 nan 8.290 nan 0.000 0.453 92 G N 0.793 109.085 108.800 -0.847 0.000 2.488 92 G HA2 0.747 4.707 3.960 -0.000 0.000 0.301 92 G HA3 0.747 4.707 3.960 -0.000 0.000 0.301 92 G C -2.351 172.311 174.900 -0.396 0.000 1.339 92 G CA -0.562 43.852 45.100 -1.145 0.000 0.803 92 G HN 0.855 nan 8.290 nan 0.000 0.482 93 A N -0.269 122.428 122.820 -0.205 0.000 2.317 93 A HA 0.842 5.162 4.320 -0.000 0.000 0.327 93 A C 0.067 177.640 177.584 -0.018 0.000 1.178 93 A CA -0.583 51.493 52.037 0.065 0.000 0.817 93 A CB 0.494 19.594 19.000 0.166 0.000 1.189 93 A HN 1.594 nan 8.150 nan 0.000 0.489 94 I N -0.362 120.194 120.570 -0.024 0.000 3.023 94 I HA 0.929 5.099 4.170 -0.000 0.000 0.312 94 I C 0.491 176.582 176.117 -0.045 0.000 1.056 94 I CA -1.035 60.196 61.300 -0.114 0.000 1.033 94 I CB 1.882 39.740 38.000 -0.236 0.000 1.233 94 I HN 0.605 nan 8.210 nan 0.000 0.462 95 G N 0.952 109.715 108.800 -0.061 0.000 2.531 95 G HA2 0.270 4.230 3.960 -0.000 0.000 0.281 95 G HA3 0.270 4.230 3.960 -0.000 0.000 0.281 95 G C -0.245 174.644 174.900 -0.018 0.000 1.382 95 G CA 0.087 45.171 45.100 -0.027 0.000 1.045 95 G HN 0.866 nan 8.290 nan 0.000 0.533 96 D N -0.995 119.401 120.400 -0.007 0.000 2.388 96 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 96 D C -0.069 176.228 176.300 -0.005 0.000 1.133 96 D CA -0.325 53.675 54.000 0.000 0.000 0.831 96 D CB 0.057 40.862 40.800 0.009 0.000 0.962 96 D HN 0.309 nan 8.370 nan 0.000 0.502 97 D N -0.803 119.587 120.400 -0.017 0.000 2.442 97 D HA 0.263 4.903 4.640 -0.000 0.000 0.254 97 D C -1.822 174.463 176.300 -0.025 0.000 1.069 97 D CA -2.026 51.963 54.000 -0.018 0.000 1.017 97 D CB 0.738 41.524 40.800 -0.022 0.000 1.172 97 D HN -0.274 nan 8.370 nan 0.000 0.561 98 P HA -0.069 nan 4.420 nan 0.000 0.216 98 P C 1.308 178.587 177.300 -0.035 0.000 1.150 98 P CA 1.317 64.405 63.100 -0.020 0.000 0.837 98 P CB 0.195 31.888 31.700 -0.012 0.000 0.786 99 R N -1.015 119.455 120.500 -0.049 0.000 2.148 99 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 99 R C 2.430 178.668 176.300 -0.103 0.000 1.103 99 R CA 1.363 57.420 56.100 -0.071 0.000 0.983 99 R CB -1.068 29.180 30.300 -0.086 0.000 0.874 99 R HN 0.250 nan 8.270 nan 0.000 0.451 100 G N 0.561 109.297 108.800 -0.107 0.000 2.408 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 100 G C 1.273 176.106 174.900 -0.112 0.000 1.150 100 G CA 0.181 45.189 45.100 -0.153 0.000 0.776 100 G HN 0.196 nan 8.290 nan 0.000 0.542 101 Q N 0.365 120.134 119.800 -0.051 0.000 2.079 101 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 101 Q C 2.929 178.921 176.000 -0.013 0.000 0.974 101 Q CA 0.880 56.675 55.803 -0.013 0.000 0.840 101 Q CB -0.886 27.852 28.738 0.000 0.000 0.898 101 Q HN 0.400 nan 8.270 nan 0.000 0.430 102 V N 1.484 121.379 119.914 -0.031 0.000 2.295 102 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 102 V C 2.375 178.447 176.094 -0.036 0.000 1.049 102 V CA 1.533 63.817 62.300 -0.027 0.000 1.024 102 V CB -0.700 31.104 31.823 -0.032 0.000 0.648 102 V HN 0.222 nan 8.190 nan 0.000 0.447 103 L N 0.568 121.740 121.223 -0.086 0.000 2.012 103 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 103 L C 2.415 179.274 176.870 -0.019 0.000 1.073 103 L CA 2.329 57.099 54.840 -0.117 0.000 0.748 103 L CB -0.816 41.077 42.059 -0.276 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.431 104 K N 0.245 120.659 120.400 0.024 0.000 2.032 104 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 104 K C 2.167 178.855 176.600 0.148 0.000 1.048 104 K CA 2.114 58.541 56.287 0.233 0.000 0.927 104 K CB -0.454 32.186 32.500 0.234 0.000 0.712 104 K HN 0.594 nan 8.250 nan 0.000 0.441 105 E N -0.098 120.148 120.200 0.077 0.000 2.110 105 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 105 E C 1.934 178.563 176.600 0.048 0.000 0.988 105 E CA 1.246 57.680 56.400 0.056 0.000 0.804 105 E CB -0.123 29.597 29.700 0.032 0.000 0.745 105 E HN 0.361 nan 8.360 nan 0.000 0.458 106 L N 0.210 121.455 121.223 0.036 0.000 2.093 106 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 106 L C 2.709 179.602 176.870 0.037 0.000 1.085 106 L CA 0.838 55.692 54.840 0.024 0.000 0.755 106 L CB -0.294 41.767 42.059 0.003 0.000 0.904 106 L HN 0.382 nan 8.230 nan 0.000 0.435 107 C N -0.366 118.976 119.300 0.070 0.000 2.440 107 C HA -0.127 4.333 4.460 -0.000 0.000 0.278 107 C C 2.403 177.432 174.990 0.065 0.000 1.295 107 C CA 0.371 59.435 59.018 0.076 0.000 1.738 107 C CB -0.714 27.115 27.740 0.148 0.000 1.987 107 C HN 0.529 nan 8.230 nan 0.000 0.492 108 D N 0.791 121.237 120.400 0.077 0.000 2.117 108 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 108 D C 2.102 178.427 176.300 0.042 0.000 0.987 108 D CA 1.088 55.124 54.000 0.061 0.000 0.829 108 D CB -0.429 40.410 40.800 0.066 0.000 0.961 108 D HN 0.515 nan 8.370 nan 0.000 0.460 109 K N 0.888 121.310 120.400 0.036 0.000 2.034 109 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 109 K C 1.693 178.305 176.600 0.020 0.000 1.051 109 K CA 1.517 57.819 56.287 0.024 0.000 0.931 109 K CB -0.004 32.507 32.500 0.018 0.000 0.715 109 K HN 0.080 nan 8.250 nan 0.000 0.446 110 E N -1.374 118.839 120.200 0.022 0.000 2.478 110 E HA -0.027 4.323 4.350 -0.000 0.000 0.198 110 E C 0.763 177.377 176.600 0.023 0.000 1.046 110 E CA 0.471 56.882 56.400 0.019 0.000 0.870 110 E CB 0.166 29.878 29.700 0.019 0.000 0.818 110 E HN 0.690 nan 8.360 nan 0.000 0.527 111 G N 1.269 110.086 108.800 0.027 0.000 2.157 111 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.248 111 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.248 111 G C 0.070 174.990 174.900 0.033 0.000 0.979 111 G CA 0.103 45.219 45.100 0.027 0.000 0.650 111 G HN 0.201 nan 8.290 nan 0.000 0.529 112 L N 1.552 122.799 121.223 0.040 0.000 2.456 112 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 112 L C 0.964 177.875 176.870 0.068 0.000 1.189 112 L CA 0.493 55.364 54.840 0.052 0.000 0.846 112 L CB 0.675 42.759 42.059 0.041 0.000 1.111 112 L HN 0.821 nan 8.230 nan 0.000 0.475 113 A N 3.330 126.204 122.820 0.090 0.000 2.354 113 A HA 0.602 4.922 4.320 -0.000 0.000 0.281 113 A C -0.040 177.735 177.584 0.319 0.000 1.174 113 A CA 0.174 52.292 52.037 0.136 0.000 0.828 113 A CB -0.302 18.683 19.000 -0.025 0.000 1.099 113 A HN 0.804 nan 8.150 nan 0.000 0.516 114 T N 0.333 115.039 114.554 0.254 0.000 2.900 114 T HA 0.712 5.062 4.350 -0.000 0.000 0.295 114 T C -0.614 174.024 174.700 -0.104 0.000 1.044 114 T CA -0.846 61.244 62.100 -0.016 0.000 0.995 114 T CB 1.627 70.164 68.868 -0.552 0.000 1.072 114 T HN 0.664 nan 8.240 nan 0.000 0.473 115 R N 2.050 122.301 120.500 -0.415 0.000 2.468 115 R HA 0.452 4.792 4.340 -0.000 0.000 0.302 115 R C -1.590 174.528 176.300 -0.304 0.000 1.041 115 R CA -0.755 55.139 56.100 -0.344 0.000 0.899 115 R CB 0.776 30.825 30.300 -0.419 0.000 1.167 115 R HN 0.708 nan 8.270 nan 0.000 0.483 116 F N 4.496 124.462 119.950 0.025 0.000 2.411 116 F HA 0.298 4.825 4.527 -0.000 0.000 0.355 116 F C 1.112 176.939 175.800 0.045 0.000 1.117 116 F CA -0.683 57.329 58.000 0.021 0.000 1.139 116 F CB 1.398 40.414 39.000 0.025 0.000 1.120 116 F HN 0.246 nan 8.300 nan 0.000 0.493 117 M N 4.624 124.385 119.600 0.267 0.000 2.238 117 M HA 0.220 4.700 4.480 -0.000 0.000 0.350 117 M C -1.032 175.371 176.300 0.171 0.000 1.321 117 M CA -0.093 55.340 55.300 0.221 0.000 1.097 117 M CB 0.568 33.358 32.600 0.317 0.000 1.713 117 M HN 0.300 nan 8.290 nan 0.000 0.455 118 V N 5.357 125.342 119.914 0.119 0.000 2.432 118 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 118 V C 0.285 176.418 176.094 0.064 0.000 1.043 118 V CA -0.664 61.685 62.300 0.080 0.000 0.925 118 V CB 0.880 32.741 31.823 0.063 0.000 0.985 118 V HN 0.912 nan 8.190 nan 0.000 0.466 119 A N 7.572 130.422 122.820 0.049 0.000 2.540 119 A HA 0.705 5.025 4.320 -0.000 0.000 0.340 119 A C -2.584 175.015 177.584 0.025 0.000 1.424 119 A CA -1.684 50.376 52.037 0.039 0.000 0.940 119 A CB 0.189 19.211 19.000 0.037 0.000 1.149 119 A HN 0.628 nan 8.150 nan 0.000 0.505 120 P HA 0.258 nan 4.420 nan 0.000 0.265 120 P C 1.210 178.520 177.300 0.018 0.000 1.193 120 P CA 1.885 64.996 63.100 0.019 0.000 0.765 120 P CB 0.892 32.603 31.700 0.018 0.000 0.823 121 G N 0.902 109.712 108.800 0.016 0.000 2.199 121 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 121 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 121 G C 0.056 174.969 174.900 0.022 0.000 0.982 121 G CA -0.237 44.873 45.100 0.017 0.000 0.632 121 G HN 0.552 nan 8.290 nan 0.000 0.529 122 Q N 0.210 120.023 119.800 0.021 0.000 2.248 122 Q HA 0.688 5.028 4.340 -0.000 0.000 0.263 122 Q C -0.439 175.573 176.000 0.020 0.000 1.007 122 Q CA -0.408 55.411 55.803 0.027 0.000 0.877 122 Q CB 1.895 30.643 28.738 0.018 0.000 1.315 122 Q HN 0.214 nan 8.270 nan 0.000 0.454 123 S N 0.457 116.180 115.700 0.038 0.000 2.578 123 S HA 0.349 4.819 4.470 -0.000 0.000 0.283 123 S C -0.289 174.300 174.600 -0.018 0.000 1.195 123 S CA -0.494 57.716 58.200 0.016 0.000 1.050 123 S CB 1.163 64.391 63.200 0.047 0.000 1.012 123 S HN 0.423 nan 8.310 nan 0.000 0.511 124 T N 2.637 117.153 114.554 -0.063 0.000 2.940 124 T HA 0.243 4.593 4.350 -0.000 0.000 0.309 124 T C 0.990 175.609 174.700 -0.134 0.000 1.056 124 T CA -0.122 61.909 62.100 -0.116 0.000 1.137 124 T CB 0.207 68.988 68.868 -0.146 0.000 0.976 124 T HN 0.729 nan 8.240 nan 0.000 0.547 125 G N 1.089 109.791 108.800 -0.165 0.000 2.353 125 G HA2 0.397 4.357 3.960 -0.000 0.000 0.239 125 G HA3 0.397 4.357 3.960 -0.000 0.000 0.239 125 G C -0.611 174.171 174.900 -0.197 0.000 1.295 125 G CA -0.274 44.712 45.100 -0.189 0.000 0.884 125 G HN 0.708 nan 8.290 nan 0.000 0.537 126 V N 2.719 122.495 119.914 -0.230 0.000 2.932 126 V HA 0.618 4.738 4.120 -0.000 0.000 0.307 126 V C -0.918 175.055 176.094 -0.201 0.000 1.147 126 V CA -0.924 61.211 62.300 -0.275 0.000 0.951 126 V CB 1.848 33.387 31.823 -0.474 0.000 1.031 126 V HN 1.080 nan 8.190 nan 0.000 0.426 127 C N 6.486 125.751 119.300 -0.059 0.000 2.364 127 C HA 0.869 5.329 4.460 -0.000 0.000 0.324 127 C C 0.511 175.598 174.990 0.161 0.000 1.234 127 C CA -0.064 58.996 59.018 0.071 0.000 1.417 127 C CB 0.276 28.026 27.740 0.017 0.000 2.101 127 C HN 1.390 nan 8.230 nan 0.000 0.466 128 A N 5.456 128.451 122.820 0.291 0.000 2.347 128 A HA 0.557 4.876 4.320 -0.000 0.000 0.287 128 A C -0.259 177.383 177.584 0.095 0.000 1.199 128 A CA -0.094 52.054 52.037 0.185 0.000 0.851 128 A CB 0.194 19.253 19.000 0.097 0.000 1.118 128 A HN 0.998 nan 8.150 nan 0.000 0.525 129 V N 5.474 125.427 119.914 0.066 0.000 2.277 129 V HA 0.230 4.350 4.120 -0.000 0.000 0.269 129 V C -0.216 175.887 176.094 0.015 0.000 1.036 129 V CA -0.021 62.303 62.300 0.040 0.000 0.821 129 V CB 0.344 32.187 31.823 0.034 0.000 1.052 129 V HN 0.713 nan 8.190 nan 0.000 0.462 130 L N 5.974 127.207 121.223 0.016 0.000 2.262 130 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 130 L C -0.452 176.404 176.870 -0.023 0.000 1.035 130 L CA -0.459 54.374 54.840 -0.012 0.000 0.820 130 L CB 1.181 43.264 42.059 0.040 0.000 1.204 130 L HN 0.362 nan 8.230 nan 0.000 0.424 131 I N 3.883 124.419 120.570 -0.057 0.000 2.342 131 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 131 I C -0.048 176.032 176.117 -0.062 0.000 1.010 131 I CA 0.079 61.352 61.300 -0.045 0.000 1.308 131 I CB 1.095 39.070 38.000 -0.042 0.000 1.400 131 I HN 0.720 nan 8.210 nan 0.000 0.488 132 N N 6.495 125.173 118.700 -0.035 0.000 2.666 132 N HA 0.013 4.753 4.740 -0.000 0.000 0.260 132 N C -0.724 174.776 175.510 -0.016 0.000 1.077 132 N CA -0.118 52.911 53.050 -0.034 0.000 1.026 132 N CB 1.726 40.195 38.487 -0.031 0.000 1.653 132 N HN 0.504 nan 8.380 nan 0.000 0.533 133 E N 2.765 122.956 120.200 -0.016 0.000 2.360 133 E HA -0.220 4.130 4.350 -0.000 0.000 0.238 133 E C -0.449 176.149 176.600 -0.004 0.000 1.186 133 E CA 1.139 57.534 56.400 -0.008 0.000 0.719 133 E CB -1.209 28.489 29.700 -0.003 0.000 1.236 133 E HN 0.907 nan 8.360 nan 0.000 0.386 134 K N -1.839 118.556 120.400 -0.007 0.000 3.341 134 K HA -0.235 4.085 4.320 -0.000 0.000 0.305 134 K C 0.116 176.718 176.600 0.004 0.000 1.270 134 K CA 1.679 57.964 56.287 -0.003 0.000 0.897 134 K CB -0.810 31.688 32.500 -0.003 0.000 1.264 134 K HN 0.448 nan 8.250 nan 0.000 0.468 135 E N 0.447 120.650 120.200 0.005 0.000 2.320 135 E HA 0.418 4.768 4.350 -0.000 0.000 0.264 135 E C -0.789 175.820 176.600 0.014 0.000 0.923 135 E CA -1.097 55.312 56.400 0.014 0.000 0.796 135 E CB 2.144 31.854 29.700 0.017 0.000 1.262 135 E HN 0.115 nan 8.360 nan 0.000 0.428 136 R N 1.094 121.608 120.500 0.024 0.000 2.310 136 R HA 0.327 4.667 4.340 -0.000 0.000 0.324 136 R C -1.319 175.001 176.300 0.034 0.000 0.955 136 R CA -0.143 55.974 56.100 0.029 0.000 0.830 136 R CB 1.106 31.430 30.300 0.039 0.000 1.154 136 R HN 0.401 nan 8.270 nan 0.000 0.458 137 T N 5.874 120.447 114.554 0.032 0.000 2.792 137 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 137 T C -0.474 174.251 174.700 0.041 0.000 0.990 137 T CA -0.528 61.594 62.100 0.038 0.000 0.960 137 T CB 0.995 69.886 68.868 0.037 0.000 0.939 137 T HN 0.373 nan 8.240 nan 0.000 0.439 138 L N 2.332 123.582 121.223 0.045 0.000 2.341 138 L HA 0.671 5.011 4.340 -0.000 0.000 0.278 138 L C -0.421 176.480 176.870 0.052 0.000 1.005 138 L CA -0.917 53.953 54.840 0.050 0.000 0.818 138 L CB 1.829 43.917 42.059 0.048 0.000 1.259 138 L HN 0.684 nan 8.230 nan 0.000 0.418 139 C N 2.344 121.685 119.300 0.068 0.000 2.407 139 C HA 0.649 5.108 4.460 -0.000 0.000 0.328 139 C C 0.045 175.143 174.990 0.180 0.000 1.137 139 C CA -0.085 58.982 59.018 0.081 0.000 1.390 139 C CB 0.669 28.412 27.740 0.005 0.000 1.989 139 C HN 0.860 nan 8.230 nan 0.000 0.432 140 T N 5.019 119.659 114.554 0.142 0.000 2.823 140 T HA 0.404 4.754 4.350 -0.000 0.000 0.279 140 T C -0.774 174.015 174.700 0.149 0.000 0.998 140 T CA -0.050 62.118 62.100 0.115 0.000 0.994 140 T CB 0.754 69.628 68.868 0.009 0.000 0.960 140 T HN 0.763 nan 8.240 nan 0.000 0.448 141 H N 4.034 123.088 119.070 -0.026 0.000 2.638 141 H HA 0.327 4.883 4.556 -0.000 0.000 0.317 141 H C 0.421 175.680 175.328 -0.115 0.000 1.006 141 H CA -0.603 55.407 56.048 -0.063 0.000 1.222 141 H CB 0.819 30.525 29.762 -0.094 0.000 1.419 141 H HN 0.534 nan 8.280 nan 0.000 0.489 142 L N 4.323 125.267 121.223 -0.466 0.000 2.141 142 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 142 L C 1.944 178.545 176.870 -0.447 0.000 1.094 142 L CA 1.087 55.705 54.840 -0.371 0.000 0.763 142 L CB -0.477 41.435 42.059 -0.244 0.000 0.908 142 L HN 0.996 nan 8.230 nan 0.000 0.437 143 G N 0.288 108.595 108.800 -0.822 0.000 2.651 143 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.315 143 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.315 143 G C 1.017 175.807 174.900 -0.184 0.000 1.258 143 G CA 0.750 45.582 45.100 -0.447 0.000 1.002 143 G HN 0.428 nan 8.290 nan 0.000 0.551 144 A N -0.608 122.152 122.820 -0.101 0.000 2.131 144 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 144 A C 2.804 180.367 177.584 -0.035 0.000 1.158 144 A CA 3.227 55.235 52.037 -0.047 0.000 0.665 144 A CB -1.249 17.730 19.000 -0.035 0.000 0.795 144 A HN 2.108 nan 8.150 nan 0.000 0.460 145 C N -1.916 117.340 119.300 -0.073 0.000 2.432 145 C HA 0.202 4.662 4.460 -0.000 0.000 0.282 145 C C 2.452 177.449 174.990 0.012 0.000 1.388 145 C CA 0.211 59.206 59.018 -0.038 0.000 1.777 145 C CB -1.753 25.940 27.740 -0.079 0.000 1.882 145 C HN 0.538 nan 8.230 nan 0.000 0.520 146 G N 0.447 109.242 108.800 -0.008 0.000 2.679 146 G HA2 0.063 4.022 3.960 -0.000 0.000 0.212 146 G HA3 0.063 4.022 3.960 -0.000 0.000 0.212 146 G C 1.597 176.522 174.900 0.041 0.000 1.137 146 G CA 0.858 45.970 45.100 0.019 0.000 0.787 146 G HN 0.621 nan 8.290 nan 0.000 0.534 147 S N -0.312 115.422 115.700 0.057 0.000 2.556 147 S HA 0.253 4.723 4.470 -0.000 0.000 0.216 147 S C 0.284 174.945 174.600 0.101 0.000 0.970 147 S CA -0.844 57.391 58.200 0.058 0.000 0.912 147 S CB 0.057 63.284 63.200 0.045 0.000 0.790 147 S HN 0.316 nan 8.310 nan 0.000 0.504 148 F N 3.677 123.607 119.950 -0.034 0.000 2.572 148 F HA 0.448 4.975 4.527 -0.000 0.000 0.370 148 F C 0.285 176.053 175.800 -0.053 0.000 1.103 148 F CA -0.555 57.421 58.000 -0.041 0.000 1.286 148 F CB 0.300 39.268 39.000 -0.054 0.000 1.105 148 F HN -0.120 nan 8.300 nan 0.000 0.583 149 R N 5.963 126.051 120.500 -0.686 0.000 2.502 149 R HA 0.419 4.759 4.340 -0.000 0.000 0.298 149 R C -1.865 173.867 176.300 -0.948 0.000 1.018 149 R CA -0.903 54.774 56.100 -0.704 0.000 0.899 149 R CB 0.839 30.956 30.300 -0.305 0.000 1.181 149 R HN 0.718 nan 8.270 nan 0.000 0.444 150 L N 6.724 127.330 121.223 -1.029 0.000 2.559 150 L HA 0.254 4.594 4.340 -0.000 0.000 0.274 150 L C -1.939 174.762 176.870 -0.280 0.000 1.205 150 L CA -0.570 53.855 54.840 -0.691 0.000 0.907 150 L CB 0.169 41.894 42.059 -0.558 0.000 1.153 150 L HN 0.610 nan 8.230 nan 0.000 0.490 151 P HA 0.069 nan 4.420 nan 0.000 0.274 151 P C -0.237 177.145 177.300 0.136 0.000 1.231 151 P CA -0.185 62.924 63.100 0.015 0.000 0.790 151 P CB 0.621 32.346 31.700 0.043 0.000 0.951 152 E N 0.591 120.840 120.200 0.082 0.000 2.347 152 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 152 E C 0.802 177.417 176.600 0.024 0.000 1.008 152 E CA 0.857 57.314 56.400 0.094 0.000 0.852 152 E CB -0.067 29.647 29.700 0.023 0.000 0.783 152 E HN 0.582 nan 8.360 nan 0.000 0.505 153 D N 0.483 120.890 120.400 0.012 0.000 2.336 153 D HA -0.111 4.529 4.640 -0.000 0.000 0.228 153 D C 1.457 177.712 176.300 -0.074 0.000 1.120 153 D CA -0.280 53.680 54.000 -0.067 0.000 0.839 153 D CB -0.737 40.050 40.800 -0.021 0.000 0.932 153 D HN 0.409 nan 8.370 nan 0.000 0.509 154 W N 2.026 123.253 121.300 -0.121 0.000 2.350 154 W HA -0.217 4.443 4.660 -0.000 0.000 0.289 154 W C 1.010 177.394 176.519 -0.225 0.000 1.215 154 W CA 1.714 58.969 57.345 -0.151 0.000 1.236 154 W CB -1.506 27.865 29.460 -0.147 0.000 1.130 154 W HN 0.065 nan 8.180 nan 0.000 0.541 155 T N -1.372 112.367 114.554 -1.358 0.000 2.915 155 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 155 T C 1.607 175.961 174.700 -0.576 0.000 1.071 155 T CA 1.989 63.242 62.100 -1.412 0.000 1.132 155 T CB -0.902 66.953 68.868 -1.689 0.000 0.878 155 T HN 0.086 nan 8.240 nan 0.000 0.479 156 T N 1.213 115.562 114.554 -0.341 0.000 2.812 156 T HA 0.117 4.467 4.350 -0.000 0.000 0.264 156 T C 1.273 175.943 174.700 -0.049 0.000 1.042 156 T CA 0.875 62.886 62.100 -0.147 0.000 1.140 156 T CB -0.577 68.239 68.868 -0.087 0.000 0.870 156 T HN 0.426 nan 8.240 nan 0.000 0.445 157 F N 2.343 122.209 119.950 -0.141 0.000 2.120 157 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 157 F C 2.065 177.820 175.800 -0.077 0.000 1.095 157 F CA 1.254 59.218 58.000 -0.061 0.000 1.249 157 F CB -0.191 38.814 39.000 0.009 0.000 0.995 157 F HN 0.133 nan 8.300 nan 0.000 0.480 158 A N -0.393 122.399 122.820 -0.048 0.000 2.370 158 A HA 0.214 4.534 4.320 -0.000 0.000 0.238 158 A C 0.996 178.555 177.584 -0.041 0.000 1.289 158 A CA 0.403 52.383 52.037 -0.094 0.000 0.885 158 A CB -0.996 17.876 19.000 -0.213 0.000 0.961 158 A HN 0.252 nan 8.150 nan 0.000 0.499 159 S N -0.313 115.342 115.700 -0.074 0.000 2.546 159 S HA 0.371 4.841 4.470 -0.000 0.000 0.290 159 S C 1.509 176.109 174.600 -0.001 0.000 1.290 159 S CA 1.120 59.305 58.200 -0.025 0.000 1.069 159 S CB 0.073 63.242 63.200 -0.051 0.000 0.846 159 S HN 1.883 nan 8.310 nan 0.000 0.495 160 G N 2.994 111.820 108.800 0.044 0.000 2.253 160 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.251 160 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.251 160 G C 0.337 175.259 174.900 0.036 0.000 0.998 160 G CA 0.112 45.233 45.100 0.034 0.000 0.621 160 G HN 1.593 nan 8.290 nan 0.000 0.524 161 A N -0.183 122.654 122.820 0.028 0.000 2.425 161 A HA 0.742 5.062 4.320 -0.000 0.000 0.249 161 A C 1.197 178.762 177.584 -0.031 0.000 1.084 161 A CA 0.614 52.618 52.037 -0.055 0.000 0.781 161 A CB 0.479 19.372 19.000 -0.178 0.000 1.019 161 A HN 0.811 nan 8.150 nan 0.000 0.490 162 L N 1.812 123.011 121.223 -0.039 0.000 2.731 162 L HA 0.313 4.653 4.340 -0.000 0.000 0.240 162 L C -0.334 176.592 176.870 0.093 0.000 1.120 162 L CA 0.301 55.205 54.840 0.106 0.000 0.913 162 L CB 0.108 42.228 42.059 0.102 0.000 1.213 162 L HN 0.604 nan 8.230 nan 0.000 0.515 163 I N -0.319 120.173 120.570 -0.131 0.000 2.389 163 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 163 I C -1.087 174.928 176.117 -0.170 0.000 0.999 163 I CA -0.373 60.927 61.300 0.000 0.000 1.129 163 I CB 1.422 39.449 38.000 0.046 0.000 1.288 163 I HN -0.178 nan 8.210 nan 0.000 0.444 164 F N 5.953 126.115 119.950 0.353 0.000 2.520 164 F HA 0.528 5.054 4.527 -0.000 0.000 0.322 164 F C -0.562 175.406 175.800 0.280 0.000 1.103 164 F CA -0.816 57.459 58.000 0.457 0.000 0.926 164 F CB 1.718 41.113 39.000 0.658 0.000 1.154 164 F HN 0.285 nan 8.300 nan 0.000 0.453 165 Y N 2.037 122.453 120.300 0.192 0.000 2.492 165 Y HA 0.809 5.359 4.550 -0.000 0.000 0.346 165 Y C -1.436 174.451 175.900 -0.021 0.000 0.997 165 Y CA -1.421 56.655 58.100 -0.040 0.000 1.025 165 Y CB 1.748 40.206 38.460 -0.003 0.000 1.263 165 Y HN 0.776 nan 8.280 nan 0.000 0.454 166 A N 2.923 125.354 122.820 -0.647 0.000 2.515 166 A HA 0.690 5.009 4.320 -0.000 0.000 0.298 166 A C -0.728 176.386 177.584 -0.783 0.000 1.059 166 A CA -0.397 51.313 52.037 -0.545 0.000 0.698 166 A CB 0.928 19.894 19.000 -0.056 0.000 1.289 166 A HN 0.862 nan 8.150 nan 0.000 0.404 167 T N -0.513 113.703 114.554 -0.564 0.000 2.913 167 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 167 T C 1.151 175.715 174.700 -0.227 0.000 1.008 167 T CA 0.086 61.974 62.100 -0.352 0.000 1.067 167 T CB 1.554 70.335 68.868 -0.145 0.000 0.996 167 T HN 1.491 nan 8.240 nan 0.000 0.513 168 A N 0.882 123.542 122.820 -0.267 0.000 2.121 168 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 168 A C 1.772 179.234 177.584 -0.203 0.000 1.154 168 A CA 0.630 52.522 52.037 -0.242 0.000 0.679 168 A CB -1.281 17.559 19.000 -0.267 0.000 0.795 168 A HN 0.972 nan 8.150 nan 0.000 0.458 169 Y N 0.708 120.928 120.300 -0.132 0.000 2.315 169 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 169 Y C 2.980 178.850 175.900 -0.051 0.000 1.154 169 Y CA 1.352 59.420 58.100 -0.054 0.000 1.229 169 Y CB -0.525 37.928 38.460 -0.012 0.000 0.980 169 Y HN 0.534 nan 8.280 nan 0.000 0.540 170 T N -1.758 112.825 114.554 0.049 0.000 3.007 170 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 170 T C 1.558 176.216 174.700 -0.070 0.000 1.107 170 T CA 0.784 62.883 62.100 -0.000 0.000 1.118 170 T CB -0.633 68.217 68.868 -0.030 0.000 0.889 170 T HN 0.373 nan 8.240 nan 0.000 0.506 171 L N 0.884 121.992 121.223 -0.191 0.000 2.275 171 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 171 L C 3.015 179.660 176.870 -0.375 0.000 1.119 171 L CA 1.154 55.727 54.840 -0.445 0.000 0.790 171 L CB -1.192 40.317 42.059 -0.916 0.000 0.919 171 L HN 0.316 nan 8.230 nan 0.000 0.443 172 T N 0.229 114.730 114.554 -0.087 0.000 2.684 172 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 172 T C 2.105 176.837 174.700 0.054 0.000 1.036 172 T CA 1.509 63.674 62.100 0.109 0.000 1.148 172 T CB -0.217 68.769 68.868 0.197 0.000 0.863 172 T HN 0.479 nan 8.240 nan 0.000 0.436 173 A N 0.162 123.001 122.820 0.031 0.000 1.851 173 A HA 0.124 4.443 4.320 -0.000 0.000 0.216 173 A C 1.453 179.033 177.584 -0.006 0.000 1.195 173 A CA 1.787 53.842 52.037 0.031 0.000 0.622 173 A CB -0.395 18.653 19.000 0.080 0.000 0.831 173 A HN 0.527 nan 8.150 nan 0.000 0.444 174 T N -4.051 110.474 114.554 -0.049 0.000 3.343 174 T HA 0.384 4.734 4.350 -0.000 0.000 0.383 174 T C -2.930 171.693 174.700 -0.129 0.000 1.615 174 T CA -0.395 61.658 62.100 -0.078 0.000 1.153 174 T CB 1.357 70.180 68.868 -0.075 0.000 1.434 174 T HN -0.082 nan 8.240 nan 0.000 0.476 175 P HA 0.061 nan 4.420 nan 0.000 0.225 175 P C 1.154 178.372 177.300 -0.136 0.000 1.148 175 P CA 0.749 63.749 63.100 -0.166 0.000 0.779 175 P CB 0.126 31.739 31.700 -0.144 0.000 0.780 176 K N -0.592 119.733 120.400 -0.124 0.000 2.152 176 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 176 K C 1.703 178.202 176.600 -0.169 0.000 1.048 176 K CA 1.137 57.344 56.287 -0.134 0.000 0.933 176 K CB -0.420 32.008 32.500 -0.119 0.000 0.721 176 K HN 0.176 nan 8.250 nan 0.000 0.447 177 N N 1.120 119.713 118.700 -0.178 0.000 2.058 177 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 177 N C 1.839 177.233 175.510 -0.192 0.000 1.037 177 N CA 1.554 54.476 53.050 -0.213 0.000 0.848 177 N CB -0.421 37.970 38.487 -0.161 0.000 1.021 177 N HN 0.174 nan 8.380 nan 0.000 0.422 178 A N 1.341 124.082 122.820 -0.131 0.000 1.930 178 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 178 A C 2.437 179.882 177.584 -0.233 0.000 1.175 178 A CA 0.847 52.825 52.037 -0.098 0.000 0.627 178 A CB -0.749 18.245 19.000 -0.011 0.000 0.815 178 A HN 0.199 nan 8.150 nan 0.000 0.443 179 L N -0.776 120.311 121.223 -0.227 0.000 2.083 179 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 179 L C 2.567 179.268 176.870 -0.282 0.000 1.083 179 L CA 1.683 56.352 54.840 -0.284 0.000 0.752 179 L CB -0.485 41.446 42.059 -0.213 0.000 0.899 179 L HN 0.465 nan 8.230 nan 0.000 0.433 180 E N -0.652 119.422 120.200 -0.211 0.000 2.106 180 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 180 E C 2.270 178.833 176.600 -0.062 0.000 0.984 180 E CA 1.082 57.412 56.400 -0.116 0.000 0.806 180 E CB 0.007 29.641 29.700 -0.110 0.000 0.750 180 E HN 0.239 nan 8.360 nan 0.000 0.458 181 V N 1.388 121.161 119.914 -0.235 0.000 2.295 181 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 181 V C 2.324 178.339 176.094 -0.131 0.000 1.049 181 V CA 1.931 64.144 62.300 -0.145 0.000 1.024 181 V CB -0.739 31.034 31.823 -0.084 0.000 0.648 181 V HN 0.330 nan 8.190 nan 0.000 0.447 182 A N 0.490 122.946 122.820 -0.605 0.000 1.902 182 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 182 A C 2.406 179.799 177.584 -0.318 0.000 1.181 182 A CA 1.937 53.439 52.037 -0.891 0.000 0.623 182 A CB -1.188 17.017 19.000 -1.325 0.000 0.818 182 A HN 0.537 nan 8.150 nan 0.000 0.443 183 G N -1.904 106.735 108.800 -0.269 0.000 2.408 183 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 183 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 183 G C 1.530 176.467 174.900 0.061 0.000 1.150 183 G CA 1.207 46.233 45.100 -0.123 0.000 0.776 183 G HN 0.564 nan 8.290 nan 0.000 0.542 184 Y N 2.062 122.352 120.300 -0.017 0.000 2.145 184 Y HA 0.021 4.571 4.550 -0.000 0.000 0.286 184 Y C 2.898 178.729 175.900 -0.115 0.000 1.145 184 Y CA 1.291 59.373 58.100 -0.029 0.000 1.148 184 Y CB -0.524 37.969 38.460 0.055 0.000 0.981 184 Y HN 0.237 nan 8.280 nan 0.000 0.507 185 A N -0.550 122.112 122.820 -0.264 0.000 1.908 185 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 185 A C 2.082 179.587 177.584 -0.131 0.000 1.181 185 A CA 2.107 53.951 52.037 -0.323 0.000 0.627 185 A CB -1.421 17.519 19.000 -0.101 0.000 0.818 185 A HN 0.755 nan 8.150 nan 0.000 0.445 186 H N -0.312 118.710 119.070 -0.080 0.000 2.387 186 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 186 H C 1.964 177.259 175.328 -0.054 0.000 1.099 186 H CA 1.777 57.825 56.048 -0.000 0.000 1.315 186 H CB -0.452 29.382 29.762 0.120 0.000 1.380 186 H HN 0.345 nan 8.280 nan 0.000 0.513 187 G N -0.434 108.251 108.800 -0.191 0.000 2.848 187 G HA2 0.058 4.018 3.960 -0.000 0.000 0.208 187 G HA3 0.058 4.018 3.960 -0.000 0.000 0.208 187 G C 0.250 174.996 174.900 -0.257 0.000 1.152 187 G CA 0.073 45.041 45.100 -0.219 0.000 0.789 187 G HN 0.350 nan 8.290 nan 0.000 0.531 188 I N 1.681 122.078 120.570 -0.289 0.000 2.359 188 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 188 I C -2.364 173.673 176.117 -0.133 0.000 1.018 188 I CA -2.343 58.825 61.300 -0.220 0.000 1.173 188 I CB 2.371 40.219 38.000 -0.253 0.000 1.326 188 I HN -0.171 nan 8.210 nan 0.000 0.462 189 P HA 0.115 nan 4.420 nan 0.000 0.268 189 P C -0.086 177.199 177.300 -0.024 0.000 1.204 189 P CA 0.380 63.439 63.100 -0.069 0.000 0.768 189 P CB 0.289 31.955 31.700 -0.057 0.000 0.842 190 N N -0.990 117.709 118.700 -0.002 0.000 2.967 190 N HA -0.201 4.539 4.740 -0.000 0.000 0.212 190 N C 0.064 175.623 175.510 0.080 0.000 0.884 190 N CA 0.447 53.517 53.050 0.033 0.000 1.030 190 N CB -1.344 37.159 38.487 0.027 0.000 1.018 190 N HN 0.545 nan 8.380 nan 0.000 0.596 191 A N 0.945 123.823 122.820 0.097 0.000 2.445 191 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 191 A C 0.235 177.962 177.584 0.238 0.000 1.075 191 A CA 0.418 52.586 52.037 0.217 0.000 0.777 191 A CB 0.318 19.442 19.000 0.207 0.000 1.013 191 A HN 0.231 nan 8.150 nan 0.000 0.493 192 I N 1.676 122.453 120.570 0.346 0.000 2.406 192 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 192 I C -0.662 175.745 176.117 0.483 0.000 0.999 192 I CA -0.455 61.037 61.300 0.320 0.000 1.124 192 I CB 1.053 39.190 38.000 0.229 0.000 1.289 192 I HN 0.664 nan 8.210 nan 0.000 0.441 193 F N 6.029 126.155 119.950 0.295 0.000 2.436 193 F HA 0.604 5.131 4.527 -0.000 0.000 0.340 193 F C 0.234 176.182 175.800 0.246 0.000 1.113 193 F CA -0.175 58.012 58.000 0.311 0.000 1.022 193 F CB 1.359 40.499 39.000 0.233 0.000 1.128 193 F HN 0.576 nan 8.300 nan 0.000 0.466 194 T N 5.015 119.224 114.554 -0.575 0.000 2.893 194 T HA 0.715 5.065 4.350 -0.000 0.000 0.291 194 T C -1.607 172.795 174.700 -0.497 0.000 1.028 194 T CA -0.814 61.111 62.100 -0.291 0.000 0.995 194 T CB 1.810 70.766 68.868 0.146 0.000 1.051 194 T HN 0.668 nan 8.240 nan 0.000 0.470 195 L N 1.946 123.070 121.223 -0.164 0.000 2.431 195 L HA 0.670 5.010 4.340 -0.000 0.000 0.266 195 L C -0.993 175.948 176.870 0.119 0.000 0.978 195 L CA -0.585 54.183 54.840 -0.119 0.000 0.822 195 L CB 2.263 44.300 42.059 -0.036 0.000 1.310 195 L HN 0.939 nan 8.230 nan 0.000 0.409 196 N N 2.702 121.428 118.700 0.043 0.000 2.421 196 N HA 0.405 5.145 4.740 -0.000 0.000 0.285 196 N C 0.832 176.264 175.510 -0.128 0.000 1.027 196 N CA -0.561 52.532 53.050 0.071 0.000 0.918 196 N CB 1.290 39.825 38.487 0.080 0.000 1.152 196 N HN 0.746 nan 8.380 nan 0.000 0.485 197 L N 1.865 122.981 121.223 -0.179 0.000 2.191 197 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 197 L C 1.270 177.919 176.870 -0.368 0.000 1.103 197 L CA 0.680 55.351 54.840 -0.282 0.000 0.769 197 L CB -0.409 41.424 42.059 -0.377 0.000 0.908 197 L HN 0.755 nan 8.230 nan 0.000 0.438 198 S N -1.658 113.807 115.700 -0.393 0.000 1.703 198 S HA -0.266 4.203 4.470 -0.000 0.000 0.232 198 S C 0.385 174.654 174.600 -0.551 0.000 0.865 198 S CA 1.350 59.167 58.200 -0.638 0.000 1.462 198 S CB -0.872 61.564 63.200 -1.274 0.000 1.879 198 S HN 0.743 nan 8.310 nan 0.000 0.532 199 A N -0.505 122.009 122.820 -0.510 0.000 2.599 199 A HA 0.677 4.997 4.320 -0.000 0.000 0.294 199 A C -2.742 174.624 177.584 -0.363 0.000 1.055 199 A CA -0.653 51.182 52.037 -0.336 0.000 0.683 199 A CB 0.582 19.434 19.000 -0.247 0.000 1.278 199 A HN 0.025 nan 8.150 nan 0.000 0.412 200 P HA -0.148 nan 4.420 nan 0.000 0.216 200 P C 1.391 178.517 177.300 -0.290 0.000 1.153 200 P CA 2.125 64.961 63.100 -0.439 0.000 0.858 200 P CB -0.193 31.084 31.700 -0.705 0.000 0.789 201 F N -1.043 118.823 119.950 -0.141 0.000 2.216 201 F HA -0.180 4.346 4.527 -0.000 0.000 0.300 201 F C 1.784 177.564 175.800 -0.033 0.000 1.085 201 F CA 0.715 58.670 58.000 -0.076 0.000 1.326 201 F CB -1.962 37.028 39.000 -0.016 0.000 1.027 201 F HN -0.093 nan 8.300 nan 0.000 0.497 202 C N 0.685 119.557 119.300 -0.713 0.000 2.446 202 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 202 C C 2.939 177.892 174.990 -0.062 0.000 1.275 202 C CA 0.855 59.661 59.018 -0.352 0.000 1.727 202 C CB -1.183 26.253 27.740 -0.506 0.000 2.010 202 C HN 0.497 nan 8.230 nan 0.000 0.486 203 V N 1.020 120.852 119.914 -0.137 0.000 2.343 203 V HA -0.168 3.951 4.120 -0.000 0.000 0.247 203 V C 2.563 178.662 176.094 0.008 0.000 1.051 203 V CA 1.850 64.135 62.300 -0.024 0.000 1.036 203 V CB -0.599 31.203 31.823 -0.035 0.000 0.654 203 V HN 0.530 nan 8.190 nan 0.000 0.451 204 E N -0.137 120.046 120.200 -0.029 0.000 2.158 204 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 204 E C 2.153 178.702 176.600 -0.085 0.000 0.982 204 E CA 0.848 57.237 56.400 -0.018 0.000 0.823 204 E CB -0.018 29.690 29.700 0.013 0.000 0.766 204 E HN 0.515 nan 8.360 nan 0.000 0.468 205 L N -0.824 120.291 121.223 -0.180 0.000 2.270 205 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 205 L C 0.871 177.408 176.870 -0.555 0.000 1.104 205 L CA 0.623 55.205 54.840 -0.430 0.000 0.804 205 L CB -0.004 41.594 42.059 -0.768 0.000 0.937 205 L HN 0.079 nan 8.230 nan 0.000 0.450 206 Y N -0.649 119.663 120.300 0.021 0.000 2.781 206 Y HA 0.158 4.708 4.550 -0.000 0.000 0.326 206 Y C 1.642 177.562 175.900 0.034 0.000 1.019 206 Y CA -0.369 57.743 58.100 0.020 0.000 1.372 206 Y CB 0.194 38.659 38.460 0.008 0.000 1.260 206 Y HN -0.021 nan 8.280 nan 0.000 0.546 207 K N 0.595 121.046 120.400 0.086 0.000 2.032 207 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 207 K C 0.926 177.606 176.600 0.132 0.000 1.048 207 K CA 2.368 58.690 56.287 0.059 0.000 0.927 207 K CB 0.111 32.542 32.500 -0.115 0.000 0.712 207 K HN 0.327 nan 8.250 nan 0.000 0.441 208 D N 0.187 120.644 120.400 0.095 0.000 2.097 208 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 208 D C 1.832 178.193 176.300 0.102 0.000 0.984 208 D CA 1.474 55.529 54.000 0.091 0.000 0.826 208 D CB -0.315 40.524 40.800 0.064 0.000 0.973 208 D HN 0.387 nan 8.370 nan 0.000 0.460 209 A N 0.548 123.440 122.820 0.120 0.000 1.930 209 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 209 A C 2.248 179.876 177.584 0.074 0.000 1.175 209 A CA 1.118 53.202 52.037 0.078 0.000 0.627 209 A CB -0.484 18.553 19.000 0.062 0.000 0.815 209 A HN 0.139 nan 8.150 nan 0.000 0.443 210 M N -1.328 118.344 119.600 0.120 0.000 2.175 210 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 210 M C 2.465 178.817 176.300 0.087 0.000 1.063 210 M CA 1.682 57.041 55.300 0.099 0.000 1.119 210 M CB -0.352 32.325 32.600 0.130 0.000 1.377 210 M HN 0.625 nan 8.290 nan 0.000 0.415 211 Q N -0.409 119.476 119.800 0.142 0.000 2.112 211 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 211 Q C 2.129 178.170 176.000 0.068 0.000 0.987 211 Q CA 2.247 58.116 55.803 0.109 0.000 0.858 211 Q CB -0.043 28.782 28.738 0.145 0.000 0.905 211 Q HN 0.412 nan 8.270 nan 0.000 0.420 212 S N -0.502 115.241 115.700 0.071 0.000 2.357 212 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 212 S C 1.813 176.488 174.600 0.124 0.000 1.031 212 S CA 0.849 59.098 58.200 0.082 0.000 0.982 212 S CB -0.257 62.968 63.200 0.041 0.000 0.853 212 S HN 0.428 nan 8.310 nan 0.000 0.458 213 L N 1.779 123.040 121.223 0.063 0.000 2.046 213 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 213 L C 2.123 179.072 176.870 0.132 0.000 1.077 213 L CA 1.636 56.512 54.840 0.059 0.000 0.747 213 L CB -0.695 41.381 42.059 0.029 0.000 0.896 213 L HN 0.386 nan 8.230 nan 0.000 0.432 214 L N -1.314 119.962 121.223 0.088 0.000 2.131 214 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 214 L C 2.391 179.292 176.870 0.051 0.000 1.092 214 L CA 0.925 55.806 54.840 0.068 0.000 0.759 214 L CB -0.483 41.570 42.059 -0.010 0.000 0.903 214 L HN 0.294 nan 8.230 nan 0.000 0.435 215 L N -1.098 120.138 121.223 0.023 0.000 2.362 215 L HA -0.198 4.142 4.340 -0.000 0.000 0.219 215 L C 1.451 178.196 176.870 -0.208 0.000 1.134 215 L CA 0.875 55.661 54.840 -0.090 0.000 0.807 215 L CB -0.429 41.553 42.059 -0.128 0.000 0.927 215 L HN 0.347 nan 8.230 nan 0.000 0.447 216 H N -2.128 116.923 119.070 -0.032 0.000 2.520 216 H HA 0.167 4.723 4.556 -0.000 0.000 0.284 216 H C 0.026 175.434 175.328 0.133 0.000 1.037 216 H CA -0.073 55.957 56.048 -0.029 0.000 1.168 216 H CB 0.249 29.914 29.762 -0.163 0.000 1.497 216 H HN -0.008 nan 8.280 nan 0.000 0.547 217 T N -0.364 114.350 114.554 0.266 0.000 2.824 217 T HA 0.138 4.488 4.350 -0.000 0.000 0.280 217 T C 0.717 175.539 174.700 0.202 0.000 0.995 217 T CA -0.577 61.741 62.100 0.362 0.000 1.009 217 T CB 1.386 70.424 68.868 0.283 0.000 0.955 217 T HN 0.379 nan 8.240 nan 0.000 0.452 218 N N 1.563 120.383 118.700 0.199 0.000 2.368 218 N HA 0.261 5.001 4.740 -0.000 0.000 0.178 218 N C -0.127 175.395 175.510 0.019 0.000 1.021 218 N CA 0.460 53.579 53.050 0.115 0.000 0.875 218 N CB 0.454 39.029 38.487 0.148 0.000 1.020 218 N HN 0.501 nan 8.380 nan 0.000 0.433 219 I N 1.220 121.754 120.570 -0.060 0.000 2.478 219 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 219 I C -1.528 174.360 176.117 -0.382 0.000 1.042 219 I CA -0.927 60.210 61.300 -0.272 0.000 1.067 219 I CB 2.293 40.050 38.000 -0.406 0.000 1.233 219 I HN -0.057 nan 8.210 nan 0.000 0.431 220 L N 7.310 128.325 121.223 -0.348 0.000 2.296 220 L HA 0.612 4.952 4.340 -0.000 0.000 0.286 220 L C -1.348 175.347 176.870 -0.291 0.000 1.023 220 L CA 0.109 54.815 54.840 -0.223 0.000 0.812 220 L CB 0.847 42.893 42.059 -0.022 0.000 1.223 220 L HN 0.269 nan 8.230 nan 0.000 0.421 221 F N 3.408 123.373 119.950 0.026 0.000 2.450 221 F HA 0.863 5.390 4.527 -0.000 0.000 0.332 221 F C 0.898 176.701 175.800 0.004 0.000 1.093 221 F CA -0.199 57.831 58.000 0.051 0.000 1.003 221 F CB 2.162 41.180 39.000 0.029 0.000 1.151 221 F HN 0.627 nan 8.300 nan 0.000 0.474 222 G N 1.306 110.294 108.800 0.314 0.000 2.576 222 G HA2 0.372 4.332 3.960 -0.000 0.000 0.290 222 G HA3 0.372 4.332 3.960 -0.000 0.000 0.290 222 G C -1.999 173.047 174.900 0.245 0.000 1.442 222 G CA -1.084 44.047 45.100 0.052 0.000 0.792 222 G HN 0.642 nan 8.290 nan 0.000 0.491 223 N N -1.026 117.748 118.700 0.124 0.000 2.491 223 N HA 0.291 5.031 4.740 -0.000 0.000 0.279 223 N C 0.801 176.453 175.510 0.237 0.000 1.236 223 N CA -0.378 52.757 53.050 0.142 0.000 0.982 223 N CB 0.994 39.519 38.487 0.063 0.000 1.194 223 N HN 0.575 nan 8.380 nan 0.000 0.582 224 E N -0.544 119.755 120.200 0.164 0.000 2.077 224 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 224 E C 1.195 177.913 176.600 0.197 0.000 0.989 224 E CA 1.225 57.731 56.400 0.176 0.000 0.800 224 E CB -0.033 29.730 29.700 0.104 0.000 0.746 224 E HN 0.781 nan 8.360 nan 0.000 0.452 225 E N 0.947 121.244 120.200 0.160 0.000 2.106 225 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 225 E C 1.739 178.479 176.600 0.233 0.000 0.984 225 E CA 0.968 57.484 56.400 0.193 0.000 0.806 225 E CB 0.145 29.943 29.700 0.163 0.000 0.750 225 E HN 0.251 nan 8.360 nan 0.000 0.458 226 E N -0.424 119.844 120.200 0.112 0.000 2.077 226 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 226 E C 1.780 178.367 176.600 -0.022 0.000 0.989 226 E CA 1.118 57.510 56.400 -0.014 0.000 0.800 226 E CB -0.127 29.465 29.700 -0.180 0.000 0.746 226 E HN 0.257 nan 8.360 nan 0.000 0.452 227 F N 0.720 120.711 119.950 0.068 0.000 2.234 227 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 227 F C 2.296 178.139 175.800 0.072 0.000 1.087 227 F CA 0.945 58.975 58.000 0.050 0.000 1.340 227 F CB -0.447 38.560 39.000 0.012 0.000 1.031 227 F HN 0.008 nan 8.300 nan 0.000 0.500 228 A N -0.564 122.409 122.820 0.255 0.000 1.908 228 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 228 A C 1.844 179.473 177.584 0.076 0.000 1.181 228 A CA 2.097 54.225 52.037 0.152 0.000 0.627 228 A CB -1.111 17.947 19.000 0.096 0.000 0.818 228 A HN 0.441 nan 8.150 nan 0.000 0.445 229 H N -1.385 117.732 119.070 0.079 0.000 2.357 229 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 229 H C 1.900 177.273 175.328 0.074 0.000 1.082 229 H CA 1.537 57.618 56.048 0.055 0.000 1.342 229 H CB -0.165 29.611 29.762 0.024 0.000 1.389 229 H HN 0.387 nan 8.280 nan 0.000 0.511 230 L N 0.449 121.788 121.223 0.193 0.000 2.042 230 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 230 L C 2.368 179.381 176.870 0.238 0.000 1.076 230 L CA 1.763 56.729 54.840 0.209 0.000 0.749 230 L CB -0.776 41.330 42.059 0.079 0.000 0.893 230 L HN 0.295 nan 8.230 nan 0.000 0.432 231 A N -0.748 122.183 122.820 0.185 0.000 1.933 231 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 231 A C 2.426 180.078 177.584 0.114 0.000 1.175 231 A CA 2.034 54.158 52.037 0.146 0.000 0.628 231 A CB -0.581 18.492 19.000 0.122 0.000 0.814 231 A HN 0.519 nan 8.150 nan 0.000 0.444 232 K N -0.477 119.972 120.400 0.082 0.000 2.031 232 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 232 K C 1.736 178.355 176.600 0.032 0.000 1.049 232 K CA 1.489 57.799 56.287 0.039 0.000 0.939 232 K CB -0.263 32.228 32.500 -0.014 0.000 0.717 232 K HN 0.158 nan 8.250 nan 0.000 0.438 233 V N 1.076 121.010 119.914 0.033 0.000 2.427 233 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 233 V C 1.669 177.645 176.094 -0.197 0.000 1.051 233 V CA 1.632 63.880 62.300 -0.088 0.000 1.048 233 V CB -0.506 31.251 31.823 -0.110 0.000 0.666 233 V HN 0.441 nan 8.190 nan 0.000 0.456 234 H N -0.346 118.746 119.070 0.037 0.000 2.542 234 H HA 0.262 4.818 4.556 -0.000 0.000 0.283 234 H C 1.363 176.710 175.328 0.031 0.000 1.059 234 H CA 0.584 56.652 56.048 0.033 0.000 1.162 234 H CB -0.535 29.250 29.762 0.037 0.000 1.539 234 H HN 0.621 nan 8.280 nan 0.000 0.543 235 N N 1.458 120.223 118.700 0.108 0.000 2.740 235 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 235 N C 1.158 176.713 175.510 0.075 0.000 1.062 235 N CA 0.880 53.973 53.050 0.072 0.000 0.704 235 N CB -2.562 35.954 38.487 0.049 0.000 0.968 235 N HN 0.310 nan 8.380 nan 0.000 0.547 236 L N -0.358 120.917 121.223 0.086 0.000 2.240 236 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 236 L C 1.739 178.634 176.870 0.041 0.000 1.106 236 L CA 0.929 55.806 54.840 0.063 0.000 0.793 236 L CB -0.774 41.325 42.059 0.067 0.000 0.927 236 L HN 0.675 nan 8.230 nan 0.000 0.446 249 K N 0.545 120.961 120.400 0.026 0.000 2.025 249 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 249 K C 2.145 178.751 176.600 0.010 0.000 1.049 249 K CA 2.524 58.815 56.287 0.007 0.000 0.933 249 K CB -0.328 32.171 32.500 -0.003 0.000 0.714 249 K HN 0.710 nan 8.250 nan 0.000 0.438 250 E N 0.383 120.599 120.200 0.026 0.000 2.085 250 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 250 E C 1.682 178.302 176.600 0.033 0.000 0.994 250 E CA 1.973 58.386 56.400 0.022 0.000 0.801 250 E CB -1.050 28.669 29.700 0.030 0.000 0.743 250 E HN 0.590 nan 8.360 nan 0.000 0.453 251 H N -0.041 119.015 119.070 -0.024 0.000 2.389 251 H HA 0.252 4.808 4.556 -0.000 0.000 0.299 251 H C 2.307 177.611 175.328 -0.039 0.000 1.081 251 H CA 2.044 58.078 56.048 -0.024 0.000 1.345 251 H CB -0.308 29.445 29.762 -0.015 0.000 1.393 251 H HN 0.424 nan 8.280 nan 0.000 0.520 252 A N 0.009 122.774 122.820 -0.091 0.000 1.902 252 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 252 A C 2.680 180.140 177.584 -0.207 0.000 1.181 252 A CA 1.716 53.651 52.037 -0.171 0.000 0.623 252 A CB -1.016 17.930 19.000 -0.090 0.000 0.818 252 A HN 0.334 nan 8.150 nan 0.000 0.443 253 V N 0.319 120.151 119.914 -0.135 0.000 2.332 253 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 253 V C 2.604 178.611 176.094 -0.145 0.000 1.055 253 V CA 2.208 64.434 62.300 -0.122 0.000 1.038 253 V CB -0.704 31.074 31.823 -0.074 0.000 0.651 253 V HN 0.528 nan 8.190 nan 0.000 0.450 254 E N -0.060 120.046 120.200 -0.157 0.000 2.077 254 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 254 E C 2.299 178.786 176.600 -0.190 0.000 0.989 254 E CA 1.307 57.618 56.400 -0.148 0.000 0.800 254 E CB -0.423 29.203 29.700 -0.122 0.000 0.746 254 E HN 0.498 nan 8.360 nan 0.000 0.452 255 V N 0.748 120.481 119.914 -0.303 0.000 2.307 255 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 255 V C 2.605 178.565 176.094 -0.223 0.000 1.045 255 V CA 1.536 63.684 62.300 -0.254 0.000 1.024 255 V CB -0.599 31.034 31.823 -0.317 0.000 0.651 255 V HN 0.301 nan 8.190 nan 0.000 0.449 256 C N -0.208 118.908 119.300 -0.306 0.000 2.429 256 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 256 C C 3.008 177.905 174.990 -0.155 0.000 1.262 256 C CA 1.764 60.595 59.018 -0.312 0.000 1.733 256 C CB -1.268 26.289 27.740 -0.304 0.000 2.010 256 C HN 0.628 nan 8.230 nan 0.000 0.483 257 T N 0.432 114.913 114.554 -0.122 0.000 2.708 257 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 257 T C 1.990 176.660 174.700 -0.050 0.000 1.037 257 T CA 1.825 63.881 62.100 -0.073 0.000 1.146 257 T CB -0.670 68.158 68.868 -0.066 0.000 0.865 257 T HN 0.691 nan 8.240 nan 0.000 0.435 258 G N 1.024 109.793 108.800 -0.051 0.000 2.422 258 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 258 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 258 G C 1.794 176.694 174.900 -0.001 0.000 1.146 258 G CA 0.884 45.972 45.100 -0.020 0.000 0.769 258 G HN 0.588 nan 8.290 nan 0.000 0.547 259 A N 0.353 123.176 122.820 0.005 0.000 2.015 259 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 259 A C 2.372 179.970 177.584 0.022 0.000 1.163 259 A CA 0.937 53.005 52.037 0.051 0.000 0.646 259 A CB -0.330 18.773 19.000 0.172 0.000 0.806 259 A HN 0.358 nan 8.150 nan 0.000 0.448 260 L N -0.723 120.501 121.223 0.001 0.000 2.043 260 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 260 L C 2.997 179.865 176.870 -0.004 0.000 1.075 260 L CA 1.797 56.636 54.840 -0.002 0.000 0.752 260 L CB -0.397 41.656 42.059 -0.010 0.000 0.891 260 L HN 0.447 nan 8.230 nan 0.000 0.432 261 R N 0.077 120.574 120.500 -0.006 0.000 2.200 261 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 261 R C 1.994 178.287 176.300 -0.012 0.000 1.127 261 R CA 1.013 57.110 56.100 -0.006 0.000 0.989 261 R CB -0.894 29.406 30.300 -0.000 0.000 0.869 261 R HN 0.480 nan 8.270 nan 0.000 0.459 262 L N -0.176 121.032 121.223 -0.024 0.000 2.291 262 L HA -0.000 4.340 4.340 -0.000 0.000 0.214 262 L C 2.025 178.876 176.870 -0.032 0.000 1.120 262 L CA 0.794 55.605 54.840 -0.048 0.000 0.799 262 L CB -0.258 41.729 42.059 -0.120 0.000 0.925 262 L HN 0.222 nan 8.230 nan 0.000 0.446 263 L N -0.972 120.242 121.223 -0.015 0.000 2.249 263 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 263 L C 2.462 179.324 176.870 -0.013 0.000 1.090 263 L CA 1.638 56.476 54.840 -0.004 0.000 0.802 263 L CB -0.619 41.447 42.059 0.012 0.000 0.947 263 L HN 0.311 nan 8.230 nan 0.000 0.453 264 T N -4.947 109.600 114.554 -0.012 0.000 3.001 264 T HA 0.394 4.744 4.350 -0.000 0.000 0.251 264 T C 1.267 175.956 174.700 -0.018 0.000 1.040 264 T CA 0.323 62.416 62.100 -0.012 0.000 0.985 264 T CB 0.271 69.137 68.868 -0.004 0.000 1.011 264 T HN 0.177 nan 8.240 nan 0.000 0.509 265 A N 0.971 123.780 122.820 -0.019 0.000 2.790 265 A HA 0.087 4.407 4.320 -0.000 0.000 0.277 265 A C 1.918 179.497 177.584 -0.008 0.000 1.435 265 A CA 1.291 53.319 52.037 -0.015 0.000 0.877 265 A CB -2.419 16.567 19.000 -0.024 0.000 1.007 265 A HN 2.188 nan 8.150 nan 0.000 0.613 266 G N -2.859 105.937 108.800 -0.006 0.000 2.168 266 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 266 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 266 G C -0.028 174.870 174.900 -0.004 0.000 0.997 266 G CA 1.077 46.174 45.100 -0.004 0.000 0.708 266 G HN 1.280 nan 8.290 nan 0.000 0.520 267 Q N -0.241 119.556 119.800 -0.006 0.000 2.248 267 Q HA 0.441 4.781 4.340 -0.000 0.000 0.263 267 Q C -0.127 175.872 176.000 -0.002 0.000 1.007 267 Q CA -0.829 54.972 55.803 -0.004 0.000 0.877 267 Q CB 1.031 29.765 28.738 -0.007 0.000 1.315 267 Q HN 0.283 nan 8.270 nan 0.000 0.454 268 N N 0.535 119.235 118.700 0.000 0.000 2.479 268 N HA 0.441 5.181 4.740 -0.000 0.000 0.285 268 N C -0.666 174.847 175.510 0.005 0.000 1.075 268 N CA 0.019 53.071 53.050 0.003 0.000 0.967 268 N CB 1.598 40.086 38.487 0.002 0.000 1.137 268 N HN 0.411 nan 8.380 nan 0.000 0.472 269 T N -0.790 113.770 114.554 0.009 0.000 2.889 269 T HA 0.257 4.607 4.350 -0.000 0.000 0.315 269 T C -0.823 173.886 174.700 0.015 0.000 1.291 269 T CA -0.536 61.572 62.100 0.013 0.000 1.028 269 T CB 0.852 69.731 68.868 0.019 0.000 1.235 269 T HN 0.214 nan 8.240 nan 0.000 0.491 270 S N 1.985 117.693 115.700 0.013 0.000 3.548 270 S HA 0.678 5.147 4.470 -0.000 0.000 0.195 270 S C -0.198 174.412 174.600 0.016 0.000 1.432 270 S CA -0.180 58.028 58.200 0.012 0.000 1.087 270 S CB -1.234 61.969 63.200 0.005 0.000 1.337 270 S HN 0.869 nan 8.310 nan 0.000 0.505 271 A N 1.421 124.256 122.820 0.026 0.000 2.515 271 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 271 A C 0.026 177.636 177.584 0.045 0.000 1.094 271 A CA -0.738 51.321 52.037 0.037 0.000 0.718 271 A CB 0.785 19.814 19.000 0.049 0.000 1.307 271 A HN 0.377 nan 8.150 nan 0.000 0.408 272 T N 2.722 117.309 114.554 0.055 0.000 2.908 272 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 272 T C -0.305 174.429 174.700 0.057 0.000 1.019 272 T CA 0.547 62.682 62.100 0.059 0.000 1.152 272 T CB -0.192 68.719 68.868 0.071 0.000 0.966 272 T HN 0.391 nan 8.240 nan 0.000 0.540 273 K N 3.337 123.765 120.400 0.047 0.000 2.668 273 K HA 0.486 4.806 4.320 -0.000 0.000 0.246 273 K C -1.371 175.246 176.600 0.029 0.000 0.976 273 K CA -0.682 55.626 56.287 0.035 0.000 0.902 273 K CB 2.036 34.554 32.500 0.030 0.000 1.172 273 K HN 0.404 nan 8.250 nan 0.000 0.452 274 L N 1.969 123.195 121.223 0.006 0.000 2.482 274 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 274 L C -1.649 175.185 176.870 -0.059 0.000 0.957 274 L CA -0.727 54.111 54.840 -0.004 0.000 0.836 274 L CB 2.307 44.368 42.059 0.004 0.000 1.324 274 L HN 0.254 nan 8.230 nan 0.000 0.406 275 V N 5.052 124.942 119.914 -0.040 0.000 2.444 275 V HA 0.658 4.778 4.120 -0.000 0.000 0.294 275 V C -0.790 175.263 176.094 -0.068 0.000 1.022 275 V CA -0.632 61.644 62.300 -0.040 0.000 0.850 275 V CB 1.879 33.687 31.823 -0.025 0.000 0.992 275 V HN 0.516 nan 8.190 nan 0.000 0.426 276 V N 5.904 125.789 119.914 -0.048 0.000 2.407 276 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 276 V C -0.203 175.939 176.094 0.080 0.000 1.018 276 V CA -0.405 61.900 62.300 0.007 0.000 0.842 276 V CB 1.728 33.580 31.823 0.048 0.000 0.996 276 V HN 0.907 nan 8.190 nan 0.000 0.426 277 M N 5.607 125.163 119.600 -0.073 0.000 2.072 277 M HA 0.463 4.943 4.480 -0.000 0.000 0.331 277 M C 0.214 176.464 176.300 -0.083 0.000 1.004 277 M CA -0.290 54.966 55.300 -0.074 0.000 0.952 277 M CB 1.491 33.876 32.600 -0.359 0.000 1.511 277 M HN 0.847 nan 8.290 nan 0.000 0.422 278 T N 2.514 117.006 114.554 -0.104 0.000 2.910 278 T HA 0.471 4.821 4.350 -0.000 0.000 0.293 278 T C 0.209 174.854 174.700 -0.092 0.000 1.015 278 T CA -0.569 61.392 62.100 -0.232 0.000 1.094 278 T CB 1.018 69.643 68.868 -0.405 0.000 0.968 278 T HN 0.877 nan 8.240 nan 0.000 0.521 279 R N 1.358 121.800 120.500 -0.097 0.000 2.617 279 R HA 0.413 4.753 4.340 -0.000 0.000 0.432 279 R C 1.279 177.537 176.300 -0.069 0.000 1.018 279 R CA -0.150 55.911 56.100 -0.064 0.000 1.077 279 R CB 0.382 30.635 30.300 -0.080 0.000 1.394 279 R HN 1.140 nan 8.270 nan 0.000 0.608 280 G N 1.843 110.627 108.800 -0.025 0.000 2.583 280 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.292 280 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.292 280 G C 0.562 175.487 174.900 0.041 0.000 1.203 280 G CA 0.829 45.950 45.100 0.036 0.000 0.987 280 G HN 0.775 nan 8.290 nan 0.000 0.554 281 H N 1.120 120.207 119.070 0.028 0.000 2.547 281 H HA 0.330 4.886 4.556 -0.000 0.000 0.272 281 H C 1.181 176.527 175.328 0.030 0.000 0.989 281 H CA 0.770 56.837 56.048 0.032 0.000 1.214 281 H CB -0.098 29.682 29.762 0.031 0.000 1.389 281 H HN 0.372 nan 8.280 nan 0.000 0.577 282 N N 1.655 120.046 118.700 -0.514 0.000 2.445 282 N HA 0.168 4.908 4.740 -0.000 0.000 0.264 282 N C -2.499 172.930 175.510 -0.136 0.000 1.227 282 N CA -2.016 50.814 53.050 -0.368 0.000 0.963 282 N CB 0.596 38.852 38.487 -0.384 0.000 1.188 282 N HN 0.156 nan 8.380 nan 0.000 0.491 283 P HA 0.010 nan 4.420 nan 0.000 0.266 283 P C -0.279 177.007 177.300 -0.024 0.000 1.195 283 P CA -0.062 63.027 63.100 -0.019 0.000 0.768 283 P CB 0.539 32.237 31.700 -0.003 0.000 0.838 284 V N 4.966 124.886 119.914 0.010 0.000 2.655 284 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 284 V C 0.674 176.783 176.094 0.025 0.000 1.044 284 V CA 0.562 62.866 62.300 0.006 0.000 1.095 284 V CB -0.079 31.790 31.823 0.075 0.000 0.952 284 V HN 0.374 nan 8.190 nan 0.000 0.485 285 I N 3.646 124.209 120.570 -0.010 0.000 2.474 285 I HA 0.776 4.946 4.170 -0.000 0.000 0.294 285 I C 0.167 176.277 176.117 -0.011 0.000 1.005 285 I CA -0.282 61.010 61.300 -0.013 0.000 1.113 285 I CB 1.557 39.516 38.000 -0.068 0.000 1.289 285 I HN 0.742 nan 8.210 nan 0.000 0.436 286 A N 4.615 127.469 122.820 0.056 0.000 2.539 286 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 286 A C -1.181 176.465 177.584 0.103 0.000 1.073 286 A CA -0.591 51.490 52.037 0.073 0.000 0.700 286 A CB 2.008 21.099 19.000 0.152 0.000 1.296 286 A HN 0.807 nan 8.150 nan 0.000 0.405 287 A N 0.832 123.683 122.820 0.050 0.000 2.356 287 A HA 0.767 5.086 4.320 -0.000 0.000 0.310 287 A C -0.665 176.960 177.584 0.068 0.000 1.075 287 A CA -0.338 51.718 52.037 0.031 0.000 0.746 287 A CB 1.113 20.088 19.000 -0.042 0.000 1.221 287 A HN 0.881 nan 8.150 nan 0.000 0.443 288 E N 1.593 121.844 120.200 0.085 0.000 2.248 288 E HA 0.432 4.782 4.350 -0.000 0.000 0.267 288 E C -0.934 175.691 176.600 0.043 0.000 0.877 288 E CA -0.477 55.980 56.400 0.094 0.000 0.759 288 E CB 1.504 31.334 29.700 0.215 0.000 1.182 288 E HN 0.701 nan 8.360 nan 0.000 0.418 289 Q N 2.481 122.301 119.800 0.034 0.000 2.290 289 Q HA 0.212 4.552 4.340 -0.000 0.000 0.259 289 Q C 0.505 176.520 176.000 0.025 0.000 0.941 289 Q CA -0.163 55.651 55.803 0.018 0.000 0.912 289 Q CB 1.348 30.092 28.738 0.011 0.000 1.244 289 Q HN 0.832 nan 8.270 nan 0.000 0.441 290 T N 1.627 116.191 114.554 0.017 0.000 2.643 290 T HA 0.184 4.534 4.350 -0.000 0.000 0.256 290 T C 1.070 175.781 174.700 0.017 0.000 1.061 290 T CA 1.077 63.188 62.100 0.019 0.000 1.163 290 T CB -0.087 68.786 68.868 0.009 0.000 0.865 290 T HN 0.672 nan 8.240 nan 0.000 0.407 291 A N 1.476 124.303 122.820 0.011 0.000 1.920 291 A HA 0.160 4.480 4.320 -0.000 0.000 0.204 291 A C 1.116 178.703 177.584 0.006 0.000 1.850 291 A CA 0.827 52.869 52.037 0.010 0.000 1.593 291 A CB -0.744 18.262 19.000 0.009 0.000 1.470 291 A HN 0.532 nan 8.150 nan 0.000 0.377 292 D N 0.343 120.745 120.400 0.003 0.000 2.328 292 D HA 0.376 5.016 4.640 -0.000 0.000 0.226 292 D C 1.225 177.525 176.300 -0.001 0.000 1.066 292 D CA 1.325 55.325 54.000 0.001 0.000 0.861 292 D CB -0.037 40.763 40.800 -0.001 0.000 0.912 292 D HN 1.622 nan 8.370 nan 0.000 0.521 293 G N -0.639 108.161 108.800 0.000 0.000 2.175 293 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 293 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 293 G C 0.438 175.335 174.900 -0.006 0.000 0.982 293 G CA 0.215 45.314 45.100 -0.002 0.000 0.641 293 G HN 0.456 nan 8.290 nan 0.000 0.527 294 T N 0.927 115.477 114.554 -0.007 0.000 2.916 294 T HA 0.419 4.769 4.350 -0.000 0.000 0.303 294 T C 0.565 175.255 174.700 -0.017 0.000 1.025 294 T CA 0.259 62.351 62.100 -0.013 0.000 1.142 294 T CB 1.904 70.763 68.868 -0.015 0.000 0.947 294 T HN 0.445 nan 8.240 nan 0.000 0.544 295 V N 5.039 124.938 119.914 -0.026 0.000 2.333 295 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 295 V C 0.160 176.219 176.094 -0.059 0.000 1.028 295 V CA -0.661 61.619 62.300 -0.033 0.000 0.851 295 V CB 1.318 33.122 31.823 -0.032 0.000 1.000 295 V HN 0.663 nan 8.190 nan 0.000 0.456 296 V N 6.336 126.202 119.914 -0.079 0.000 2.406 296 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 296 V C 0.114 176.053 176.094 -0.258 0.000 1.043 296 V CA -0.461 61.733 62.300 -0.177 0.000 0.915 296 V CB 1.619 33.322 31.823 -0.201 0.000 0.988 296 V HN 0.588 nan 8.190 nan 0.000 0.466 297 V N 5.614 125.371 119.914 -0.261 0.000 2.394 297 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 297 V C -0.105 175.821 176.094 -0.281 0.000 1.031 297 V CA -0.607 61.575 62.300 -0.196 0.000 0.881 297 V CB 0.963 32.724 31.823 -0.104 0.000 0.982 297 V HN 0.808 nan 8.190 nan 0.000 0.451 298 H N 3.895 122.967 119.070 0.003 0.000 2.457 298 H HA 0.568 5.124 4.556 -0.000 0.000 0.335 298 H C -0.561 174.777 175.328 0.017 0.000 1.115 298 H CA -0.487 55.572 56.048 0.019 0.000 1.219 298 H CB 2.488 32.277 29.762 0.045 0.000 1.471 298 H HN 0.696 nan 8.280 nan 0.000 0.491 299 E N 2.635 122.914 120.200 0.132 0.000 2.244 299 E HA 0.380 4.729 4.350 -0.000 0.000 0.260 299 E C -1.696 174.956 176.600 0.088 0.000 0.884 299 E CA -0.656 55.793 56.400 0.081 0.000 0.777 299 E CB 1.539 31.262 29.700 0.038 0.000 1.197 299 E HN 0.266 nan 8.360 nan 0.000 0.416 300 V N 3.773 123.741 119.914 0.090 0.000 2.376 300 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 300 V C 0.681 176.820 176.094 0.075 0.000 1.015 300 V CA -0.632 61.722 62.300 0.090 0.000 0.834 300 V CB 1.489 33.383 31.823 0.119 0.000 1.001 300 V HN 0.781 nan 8.190 nan 0.000 0.428 301 G N 3.316 112.152 108.800 0.060 0.000 2.491 301 G HA2 0.385 4.345 3.960 -0.000 0.000 0.242 301 G HA3 0.385 4.345 3.960 -0.000 0.000 0.242 301 G C -0.304 174.636 174.900 0.067 0.000 1.266 301 G CA -0.199 44.932 45.100 0.052 0.000 0.844 301 G HN 0.568 nan 8.290 nan 0.000 0.571 302 V N 4.584 124.538 119.914 0.067 0.000 2.385 302 V HA 0.169 4.289 4.120 -0.000 0.000 0.269 302 V C -1.611 174.531 176.094 0.080 0.000 1.043 302 V CA -1.167 61.183 62.300 0.084 0.000 0.906 302 V CB 1.127 33.001 31.823 0.085 0.000 0.995 302 V HN 0.605 nan 8.190 nan 0.000 0.467 303 P HA 0.033 nan 4.420 nan 0.000 0.264 303 P C -0.222 177.118 177.300 0.067 0.000 1.183 303 P CA 0.075 63.212 63.100 0.063 0.000 0.763 303 P CB 0.354 32.087 31.700 0.055 0.000 0.807 304 V N 4.303 124.253 119.914 0.059 0.000 2.637 304 V HA 0.130 4.250 4.120 -0.000 0.000 0.296 304 V C 0.543 176.665 176.094 0.046 0.000 1.046 304 V CA 0.044 62.379 62.300 0.058 0.000 1.066 304 V CB 1.043 32.894 31.823 0.047 0.000 0.968 304 V HN 0.405 nan 8.190 nan 0.000 0.483 305 V N 3.054 122.996 119.914 0.046 0.000 2.448 305 V HA 0.905 5.025 4.120 -0.000 0.000 0.295 305 V C 0.199 176.304 176.094 0.017 0.000 1.025 305 V CA -0.915 61.405 62.300 0.033 0.000 0.859 305 V CB 1.220 33.068 31.823 0.041 0.000 0.988 305 V HN 1.011 nan 8.190 nan 0.000 0.431 306 A N 4.111 126.935 122.820 0.007 0.000 2.477 306 A HA 0.675 4.995 4.320 -0.000 0.000 0.246 306 A C 1.684 179.263 177.584 -0.008 0.000 1.078 306 A CA 0.292 52.327 52.037 -0.003 0.000 0.770 306 A CB 0.568 19.564 19.000 -0.006 0.000 1.011 306 A HN 2.093 nan 8.150 nan 0.000 0.494 307 A N 2.260 125.071 122.820 -0.015 0.000 1.927 307 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 307 A C 2.077 179.653 177.584 -0.014 0.000 1.185 307 A CA 2.746 54.772 52.037 -0.017 0.000 0.639 307 A CB -1.136 17.849 19.000 -0.025 0.000 0.820 307 A HN 1.367 nan 8.150 nan 0.000 0.451 308 E N -1.110 119.081 120.200 -0.015 0.000 2.338 308 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 308 E C 1.959 178.546 176.600 -0.022 0.000 1.007 308 E CA 2.100 58.490 56.400 -0.017 0.000 0.849 308 E CB -1.109 28.581 29.700 -0.016 0.000 0.774 308 E HN 0.928 nan 8.360 nan 0.000 0.506 309 K N 0.039 120.426 120.400 -0.023 0.000 2.361 309 K HA 0.436 4.756 4.320 -0.000 0.000 0.196 309 K C 1.062 177.641 176.600 -0.036 0.000 1.039 309 K CA 0.524 56.790 56.287 -0.034 0.000 1.001 309 K CB -0.171 32.311 32.500 -0.029 0.000 0.795 309 K HN 0.523 nan 8.250 nan 0.000 0.495 310 I N 1.499 122.059 120.570 -0.017 0.000 2.416 310 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 310 I C 1.256 177.369 176.117 -0.006 0.000 1.051 310 I CA -0.550 60.748 61.300 -0.005 0.000 1.375 310 I CB 1.901 39.908 38.000 0.012 0.000 1.407 310 I HN -0.035 nan 8.210 nan 0.000 0.516 311 V N 5.078 124.990 119.914 -0.004 0.000 2.273 311 V HA -0.089 4.030 4.120 -0.000 0.000 0.242 311 V C 0.150 176.257 176.094 0.022 0.000 1.035 311 V CA 1.555 63.857 62.300 0.003 0.000 1.013 311 V CB -0.686 31.139 31.823 0.003 0.000 0.652 311 V HN 1.046 nan 8.190 nan 0.000 0.452 312 D N -3.110 117.312 120.400 0.037 0.000 2.725 312 D HA 0.203 4.843 4.640 -0.000 0.000 0.292 312 D C -0.082 176.258 176.300 0.066 0.000 1.288 312 D CA 0.211 54.240 54.000 0.049 0.000 0.784 312 D CB 0.989 41.821 40.800 0.052 0.000 1.308 312 D HN 0.084 nan 8.370 nan 0.000 0.429 313 T N -2.778 111.821 114.554 0.075 0.000 3.186 313 T HA 0.226 4.576 4.350 -0.000 0.000 0.257 313 T C 0.329 175.096 174.700 0.110 0.000 1.029 313 T CA -0.466 61.688 62.100 0.091 0.000 0.916 313 T CB -0.823 68.097 68.868 0.088 0.000 1.041 313 T HN 0.414 nan 8.240 nan 0.000 0.562 314 N N 1.543 120.309 118.700 0.110 0.000 2.454 314 N HA 0.371 5.111 4.740 -0.000 0.000 0.260 314 N C 1.479 177.098 175.510 0.182 0.000 1.218 314 N CA 1.745 54.873 53.050 0.129 0.000 0.904 314 N CB -0.134 38.421 38.487 0.113 0.000 1.065 314 N HN 0.461 nan 8.380 nan 0.000 0.462 315 G N 1.801 110.722 108.800 0.202 0.000 2.179 315 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 315 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 315 G C 1.044 176.148 174.900 0.340 0.000 0.977 315 G CA 0.733 46.016 45.100 0.305 0.000 0.641 315 G HN 0.922 nan 8.290 nan 0.000 0.533 316 A N 0.344 123.301 122.820 0.228 0.000 1.908 316 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 316 A C 2.808 180.527 177.584 0.225 0.000 1.181 316 A CA 2.442 54.601 52.037 0.202 0.000 0.627 316 A CB -1.040 18.047 19.000 0.145 0.000 0.818 316 A HN 1.644 nan 8.150 nan 0.000 0.445 317 G N -0.429 108.479 108.800 0.180 0.000 2.422 317 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 317 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 317 G C 1.073 176.087 174.900 0.190 0.000 1.140 317 G CA 1.141 46.335 45.100 0.157 0.000 0.775 317 G HN 0.490 nan 8.290 nan 0.000 0.545 318 D N 1.220 121.749 120.400 0.214 0.000 2.117 318 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 318 D C 2.795 179.264 176.300 0.282 0.000 0.982 318 D CA 1.178 55.290 54.000 0.187 0.000 0.828 318 D CB -0.436 40.415 40.800 0.084 0.000 0.967 318 D HN 0.313 nan 8.370 nan 0.000 0.464 319 A N 0.593 123.684 122.820 0.452 0.000 1.898 319 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 319 A C 2.097 179.772 177.584 0.151 0.000 1.181 319 A CA 0.892 53.128 52.037 0.332 0.000 0.620 319 A CB -1.016 18.095 19.000 0.184 0.000 0.819 319 A HN 0.228 nan 8.150 nan 0.000 0.442 320 F N 0.795 120.772 119.950 0.044 0.000 2.069 320 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 320 F C 2.248 177.994 175.800 -0.090 0.000 1.113 320 F CA 2.270 60.268 58.000 -0.003 0.000 1.214 320 F CB -0.339 38.667 39.000 0.010 0.000 0.978 320 F HN 0.035 nan 8.300 nan 0.000 0.474 321 V N 0.511 120.355 119.914 -0.116 0.000 2.343 321 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 321 V C 2.740 178.608 176.094 -0.376 0.000 1.051 321 V CA 1.954 63.932 62.300 -0.535 0.000 1.036 321 V CB -1.654 29.723 31.823 -0.742 0.000 0.654 321 V HN 0.591 nan 8.190 nan 0.000 0.451 322 G N -0.006 108.679 108.800 -0.192 0.000 2.418 322 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 322 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 322 G C 1.624 176.457 174.900 -0.112 0.000 1.158 322 G CA 0.958 45.988 45.100 -0.116 0.000 0.771 322 G HN 0.586 nan 8.290 nan 0.000 0.545 323 G N 0.167 108.862 108.800 -0.175 0.000 2.408 323 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 323 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 323 G C 1.610 176.430 174.900 -0.133 0.000 1.150 323 G CA 0.773 45.761 45.100 -0.187 0.000 0.776 323 G HN 0.384 nan 8.290 nan 0.000 0.542 324 F N 0.999 120.713 119.950 -0.394 0.000 2.069 324 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 324 F C 2.489 178.198 175.800 -0.150 0.000 1.113 324 F CA 1.301 59.114 58.000 -0.311 0.000 1.214 324 F CB -0.029 38.743 39.000 -0.379 0.000 0.978 324 F HN 0.029 nan 8.300 nan 0.000 0.474 325 L N -0.976 120.338 121.223 0.152 0.000 2.093 325 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 325 L C 2.338 179.221 176.870 0.022 0.000 1.085 325 L CA 1.311 56.216 54.840 0.109 0.000 0.755 325 L CB -1.036 41.020 42.059 -0.005 0.000 0.904 325 L HN 0.301 nan 8.230 nan 0.000 0.435 326 Y N 1.187 121.427 120.300 -0.100 0.000 2.097 326 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 326 Y C 2.502 178.324 175.900 -0.130 0.000 1.152 326 Y CA 1.484 59.517 58.100 -0.111 0.000 1.136 326 Y CB -0.416 37.958 38.460 -0.143 0.000 0.975 326 Y HN 0.079 nan 8.280 nan 0.000 0.498 327 A N 0.203 122.803 122.820 -0.367 0.000 1.933 327 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 327 A C 2.216 179.559 177.584 -0.403 0.000 1.175 327 A CA 1.679 53.426 52.037 -0.483 0.000 0.628 327 A CB -1.262 17.521 19.000 -0.361 0.000 0.814 327 A HN 0.577 nan 8.150 nan 0.000 0.444 328 L N 0.854 121.891 121.223 -0.310 0.000 2.083 328 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 328 L C 2.733 179.511 176.870 -0.153 0.000 1.083 328 L CA 2.620 57.343 54.840 -0.194 0.000 0.752 328 L CB -0.542 41.502 42.059 -0.024 0.000 0.899 328 L HN 0.515 nan 8.230 nan 0.000 0.433 329 S N -1.795 113.801 115.700 -0.173 0.000 2.447 329 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 329 S C 1.660 176.144 174.600 -0.193 0.000 1.006 329 S CA 0.754 58.867 58.200 -0.144 0.000 0.957 329 S CB -0.431 62.700 63.200 -0.116 0.000 0.773 329 S HN 0.579 nan 8.310 nan 0.000 0.507 330 Q N 0.592 120.212 119.800 -0.300 0.000 2.360 330 Q HA 0.295 4.635 4.340 -0.000 0.000 0.202 330 Q C 1.365 177.250 176.000 -0.192 0.000 0.915 330 Q CA 0.598 56.235 55.803 -0.277 0.000 0.943 330 Q CB -0.020 28.460 28.738 -0.429 0.000 1.064 330 Q HN 0.798 nan 8.270 nan 0.000 0.511 331 G N 1.352 110.054 108.800 -0.164 0.000 2.143 331 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 331 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 331 G C 0.073 174.896 174.900 -0.127 0.000 0.991 331 G CA 0.021 45.051 45.100 -0.116 0.000 0.689 331 G HN 0.081 nan 8.290 nan 0.000 0.522 332 K N 1.214 121.508 120.400 -0.175 0.000 2.219 332 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 332 K C 1.431 177.930 176.600 -0.169 0.000 1.008 332 K CA 0.396 56.578 56.287 -0.175 0.000 0.928 332 K CB 0.262 32.628 32.500 -0.224 0.000 0.983 332 K HN 0.575 nan 8.250 nan 0.000 0.484 333 T N -2.745 111.725 114.554 -0.140 0.000 2.748 333 T HA 0.057 4.407 4.350 -0.000 0.000 0.304 333 T C 1.657 176.241 174.700 -0.193 0.000 1.041 333 T CA -0.664 61.362 62.100 -0.123 0.000 1.033 333 T CB 0.439 69.262 68.868 -0.074 0.000 0.995 333 T HN 0.138 nan 8.240 nan 0.000 0.536 334 V N 1.890 121.694 119.914 -0.185 0.000 2.287 334 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 334 V C 2.864 178.814 176.094 -0.240 0.000 1.053 334 V CA 2.040 64.185 62.300 -0.258 0.000 1.027 334 V CB -0.863 30.709 31.823 -0.418 0.000 0.646 334 V HN 0.895 nan 8.190 nan 0.000 0.447 335 K N -0.356 119.940 120.400 -0.172 0.000 2.057 335 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 335 K C 2.264 178.810 176.600 -0.089 0.000 1.049 335 K CA 1.653 57.897 56.287 -0.072 0.000 0.931 335 K CB -0.242 32.261 32.500 0.005 0.000 0.714 335 K HN 0.556 nan 8.250 nan 0.000 0.440 336 Q N 0.089 119.811 119.800 -0.130 0.000 2.119 336 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 336 Q C 2.343 178.198 176.000 -0.240 0.000 0.972 336 Q CA 1.249 56.963 55.803 -0.148 0.000 0.847 336 Q CB -0.163 28.490 28.738 -0.142 0.000 0.903 336 Q HN 0.364 nan 8.270 nan 0.000 0.433 337 C N 0.296 119.354 119.300 -0.405 0.000 2.429 337 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 337 C C 2.488 177.168 174.990 -0.516 0.000 1.262 337 C CA 0.415 58.995 59.018 -0.729 0.000 1.733 337 C CB -0.792 26.009 27.740 -1.566 0.000 2.010 337 C HN 0.485 nan 8.230 nan 0.000 0.483 338 I N 0.518 120.969 120.570 -0.199 0.000 2.226 338 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 338 I C 2.557 178.706 176.117 0.053 0.000 1.100 338 I CA 1.695 63.081 61.300 0.143 0.000 1.374 338 I CB -0.404 37.779 38.000 0.305 0.000 1.057 338 I HN 0.344 nan 8.210 nan 0.000 0.413 339 M N -0.477 119.117 119.600 -0.010 0.000 2.159 339 M HA -0.260 4.220 4.480 -0.000 0.000 0.263 339 M C 2.655 178.925 176.300 -0.051 0.000 1.063 339 M CA 1.507 56.805 55.300 -0.002 0.000 1.110 339 M CB -0.631 31.959 32.600 -0.015 0.000 1.374 339 M HN 0.481 nan 8.290 nan 0.000 0.411 340 C N 0.681 119.905 119.300 -0.126 0.000 2.446 340 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 340 C C 2.869 177.737 174.990 -0.203 0.000 1.275 340 C CA 1.359 60.289 59.018 -0.146 0.000 1.727 340 C CB -1.495 26.160 27.740 -0.141 0.000 2.010 340 C HN 0.693 nan 8.230 nan 0.000 0.486 341 G N 0.189 108.781 108.800 -0.347 0.000 2.469 341 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 341 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 341 G C 1.462 176.306 174.900 -0.093 0.000 1.150 341 G CA 1.295 46.050 45.100 -0.575 0.000 0.763 341 G HN 0.792 nan 8.290 nan 0.000 0.561 342 N N 0.752 119.512 118.700 0.100 0.000 2.166 342 N HA -0.025 4.715 4.740 -0.000 0.000 0.186 342 N C 2.544 178.120 175.510 0.110 0.000 1.019 342 N CA 0.760 53.944 53.050 0.224 0.000 0.856 342 N CB -0.148 38.464 38.487 0.208 0.000 0.993 342 N HN 0.374 nan 8.380 nan 0.000 0.426 343 A N 0.517 123.353 122.820 0.026 0.000 1.898 343 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 343 A C 2.415 179.999 177.584 0.001 0.000 1.181 343 A CA 0.959 53.001 52.037 0.007 0.000 0.620 343 A CB -0.834 18.145 19.000 -0.035 0.000 0.819 343 A HN 0.441 nan 8.150 nan 0.000 0.442 344 C N -1.105 118.143 119.300 -0.087 0.000 2.446 344 C HA 0.113 4.573 4.460 -0.000 0.000 0.277 344 C C 3.322 178.374 174.990 0.102 0.000 1.275 344 C CA 0.693 59.644 59.018 -0.111 0.000 1.727 344 C CB -1.267 26.280 27.740 -0.321 0.000 2.010 344 C HN 0.702 nan 8.230 nan 0.000 0.486 345 A N 0.168 123.054 122.820 0.111 0.000 1.933 345 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 345 A C 2.159 179.819 177.584 0.127 0.000 1.175 345 A CA 1.977 54.104 52.037 0.150 0.000 0.628 345 A CB -0.828 18.304 19.000 0.219 0.000 0.814 345 A HN 0.760 nan 8.150 nan 0.000 0.444 346 Q N -0.343 119.530 119.800 0.121 0.000 2.096 346 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 346 Q C 1.277 177.344 176.000 0.112 0.000 0.982 346 Q CA 2.053 57.919 55.803 0.105 0.000 0.850 346 Q CB -0.228 28.565 28.738 0.091 0.000 0.901 346 Q HN 0.599 nan 8.270 nan 0.000 0.422 347 D N -0.275 120.215 120.400 0.150 0.000 2.097 347 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 347 D C 2.053 178.458 176.300 0.175 0.000 0.984 347 D CA 1.287 55.395 54.000 0.180 0.000 0.826 347 D CB -0.148 40.798 40.800 0.244 0.000 0.973 347 D HN 0.164 nan 8.370 nan 0.000 0.460 348 V N 2.400 122.354 119.914 0.066 0.000 2.407 348 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 348 V C 2.487 178.620 176.094 0.065 0.000 1.055 348 V CA 1.335 63.607 62.300 -0.046 0.000 1.049 348 V CB -0.599 31.090 31.823 -0.222 0.000 0.662 348 V HN 0.315 nan 8.190 nan 0.000 0.455 349 I N -1.782 118.836 120.570 0.080 0.000 3.001 349 I HA -0.146 4.023 4.170 -0.000 0.000 0.268 349 I C 1.902 178.047 176.117 0.047 0.000 1.267 349 I CA 1.327 62.671 61.300 0.072 0.000 1.472 349 I CB -0.464 37.581 38.000 0.075 0.000 1.089 349 I HN 0.302 nan 8.210 nan 0.000 0.468 350 Q N 0.292 120.113 119.800 0.036 0.000 2.360 350 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 350 Q C -0.167 175.691 176.000 -0.236 0.000 0.915 350 Q CA 0.170 55.918 55.803 -0.092 0.000 0.943 350 Q CB 0.208 28.870 28.738 -0.125 0.000 1.064 350 Q HN 0.655 nan 8.270 nan 0.000 0.511 351 H N -0.541 118.504 119.070 -0.042 0.000 2.621 351 H HA 0.262 4.818 4.556 -0.000 0.000 0.360 351 H C -0.547 174.764 175.328 -0.029 0.000 1.163 351 H CA -0.891 55.126 56.048 -0.051 0.000 1.194 351 H CB 2.023 31.730 29.762 -0.092 0.000 1.649 351 H HN -0.160 nan 8.280 nan 0.000 0.532 352 V N 2.488 122.463 119.914 0.101 0.000 2.421 352 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 352 V C 1.059 177.199 176.094 0.077 0.000 1.031 352 V CA 1.052 63.392 62.300 0.066 0.000 1.032 352 V CB 0.026 31.871 31.823 0.037 0.000 1.009 352 V HN 1.127 nan 8.190 nan 0.000 0.477 353 G N 4.834 113.683 108.800 0.081 0.000 2.681 353 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.220 353 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.220 353 G C -0.486 174.479 174.900 0.107 0.000 1.353 353 G CA -0.052 45.108 45.100 0.101 0.000 0.872 353 G HN 0.880 nan 8.290 nan 0.000 0.557 354 F N 2.159 122.099 119.950 -0.018 0.000 2.541 354 F HA 0.586 5.113 4.527 -0.000 0.000 0.351 354 F C 1.081 176.809 175.800 -0.119 0.000 1.209 354 F CA 0.255 58.235 58.000 -0.034 0.000 1.277 354 F CB 0.326 39.318 39.000 -0.014 0.000 1.632 354 F HN 0.623 nan 8.300 nan 0.000 0.619 355 S N 4.026 119.467 115.700 -0.432 0.000 2.564 355 S HA 0.263 4.733 4.470 -0.000 0.000 0.278 355 S C 0.759 174.898 174.600 -0.768 0.000 1.333 355 S CA -0.542 57.311 58.200 -0.578 0.000 1.048 355 S CB 0.622 63.215 63.200 -1.013 0.000 0.900 355 S HN 0.703 nan 8.310 nan 0.000 0.505 356 L N 3.748 124.588 121.223 -0.639 0.000 2.741 356 L HA 0.261 4.601 4.340 -0.000 0.000 0.237 356 L C 0.860 177.148 176.870 -0.970 0.000 1.178 356 L CA -0.173 54.195 54.840 -0.788 0.000 0.973 356 L CB 0.318 42.214 42.059 -0.270 0.000 1.255 356 L HN 0.564 nan 8.230 nan 0.000 0.498 357 S N 0.702 115.864 115.700 -0.896 0.000 2.411 357 S HA 0.438 4.908 4.470 -0.000 0.000 0.304 357 S C -0.403 173.818 174.600 -0.633 0.000 1.098 357 S CA -0.464 57.381 58.200 -0.592 0.000 1.068 357 S CB -0.137 62.831 63.200 -0.388 0.000 1.032 357 S HN 0.069 nan 8.310 nan 0.000 0.511 358 F N 2.432 122.311 119.950 -0.119 0.000 2.470 358 F HA 0.566 5.093 4.527 -0.000 0.000 0.329 358 F C 1.121 176.889 175.800 -0.053 0.000 1.072 358 F CA -0.640 57.305 58.000 -0.093 0.000 0.989 358 F CB 1.857 40.787 39.000 -0.117 0.000 1.193 358 F HN 0.322 nan 8.300 nan 0.000 0.481 359 T N 0.000 114.665 114.554 0.185 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 359 T CA 0.000 62.157 62.100 0.095 0.000 1.349 359 T CB 0.000 68.929 68.868 0.102 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658