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 1vbd_1_2 DATA FIRST_RESID 7 DATA SEQUENCE CGYSDRVLQL TLGNSTITTQ EAANSVVAYG RWPEYLRDSE ANPVDQPTEP DATA SEQUENCE DVAACRFYTL DTVSWTKESR GWWWKLPDAL RDMGLFGQNM YYHYLGRSGY DATA SEQUENCE TVHVQCNASK FHQGALGVFA VPEMCLAGDS NTTTMHTSYQ NANPGEKGGT DATA SEQUENCE FTGTFTPDNN QTSPARRFCP VDYLLGNGTL LGNAFVFPHQ IINLRTNNCA DATA SEQUENCE TLVLPYVNSL SIDSMVKHNN WGIAILPLAP LNFASESSPE IPITLTIAPM DATA SEQUENCE CCEFNGLRNI TLPRLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 C HA 0.000 nan 4.460 nan 0.000 0.325 7 C C 0.000 174.911 174.990 -0.131 0.000 1.270 7 C CA 0.000 59.025 59.018 0.012 0.000 1.963 7 C CB 0.000 27.826 27.740 0.144 0.000 2.134 8 G N 0.164 108.899 108.800 -0.108 0.000 2.253 8 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 8 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 8 G C -0.188 174.589 174.900 -0.205 0.000 0.997 8 G CA 0.295 45.278 45.100 -0.196 0.000 0.640 8 G HN 0.580 nan 8.290 nan 0.000 0.496 9 Y N 1.742 122.039 120.300 -0.006 0.000 2.578 9 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 9 Y C 0.985 176.882 175.900 -0.005 0.000 1.231 9 Y CA 0.931 59.027 58.100 -0.006 0.000 1.461 9 Y CB 1.218 39.674 38.460 -0.007 0.000 1.323 9 Y HN 0.391 nan 8.280 nan 0.000 0.590 10 S N 0.541 116.329 115.700 0.147 0.000 2.550 10 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 10 S C 0.143 174.780 174.600 0.061 0.000 1.145 10 S CA -0.860 57.386 58.200 0.078 0.000 0.852 10 S CB 1.361 64.584 63.200 0.038 0.000 1.119 10 S HN 0.655 nan 8.310 nan 0.000 0.465 11 D N 1.751 122.177 120.400 0.044 0.000 2.228 11 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 11 D C 1.746 178.064 176.300 0.029 0.000 0.988 11 D CA 1.314 55.334 54.000 0.033 0.000 0.864 11 D CB 0.098 40.914 40.800 0.025 0.000 0.928 11 D HN 0.563 nan 8.370 nan 0.000 0.469 12 R N -0.831 119.684 120.500 0.026 0.000 2.173 12 R HA 0.129 4.469 4.340 -0.000 0.000 0.208 12 R C 0.235 176.547 176.300 0.020 0.000 1.035 12 R CA 0.205 56.317 56.100 0.019 0.000 1.004 12 R CB 0.730 31.038 30.300 0.013 0.000 0.917 12 R HN -0.046 nan 8.270 nan 0.000 0.462 13 V N 3.150 123.079 119.914 0.025 0.000 2.311 13 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 13 V C -0.430 175.684 176.094 0.033 0.000 1.022 13 V CA -0.377 61.936 62.300 0.022 0.000 0.830 13 V CB 1.163 32.994 31.823 0.013 0.000 1.012 13 V HN 0.119 nan 8.190 nan 0.000 0.452 14 L N 4.173 125.407 121.223 0.018 0.000 2.354 14 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 14 L C -0.514 176.348 176.870 -0.012 0.000 1.008 14 L CA -0.640 54.208 54.840 0.014 0.000 0.819 14 L CB 2.371 44.434 42.059 0.008 0.000 1.339 14 L HN 0.536 nan 8.230 nan 0.000 0.420 15 Q N 2.423 122.221 119.800 -0.005 0.000 2.321 15 Q HA 0.640 4.980 4.340 -0.000 0.000 0.270 15 Q C -1.885 174.108 176.000 -0.011 0.000 1.032 15 Q CA -0.582 55.208 55.803 -0.022 0.000 0.784 15 Q CB 2.147 30.884 28.738 -0.000 0.000 1.264 15 Q HN 0.572 nan 8.270 nan 0.000 0.448 16 L N 2.750 123.953 121.223 -0.033 0.000 2.341 16 L HA 0.647 4.987 4.340 -0.000 0.000 0.278 16 L C -0.646 176.303 176.870 0.131 0.000 1.005 16 L CA -0.742 54.132 54.840 0.056 0.000 0.818 16 L CB 2.206 44.307 42.059 0.071 0.000 1.259 16 L HN 0.607 nan 8.230 nan 0.000 0.418 17 T N 4.215 118.858 114.554 0.149 0.000 2.881 17 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 17 T C -0.542 174.208 174.700 0.082 0.000 0.990 17 T CA -0.387 61.796 62.100 0.138 0.000 0.976 17 T CB 1.560 70.465 68.868 0.062 0.000 0.970 17 T HN 0.302 nan 8.240 nan 0.000 0.438 18 L N 2.853 124.096 121.223 0.034 0.000 2.406 18 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 18 L C 1.066 177.871 176.870 -0.109 0.000 0.980 18 L CA -0.376 54.382 54.840 -0.136 0.000 0.831 18 L CB 1.492 43.279 42.059 -0.453 0.000 1.253 18 L HN 0.954 nan 8.230 nan 0.000 0.406 19 G N 3.404 112.161 108.800 -0.071 0.000 2.622 19 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.307 19 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.307 19 G C 0.532 175.417 174.900 -0.026 0.000 1.226 19 G CA 0.728 45.798 45.100 -0.051 0.000 0.997 19 G HN 0.943 nan 8.290 nan 0.000 0.551 20 N N 1.174 119.858 118.700 -0.028 0.000 2.362 20 N HA 0.287 5.027 4.740 -0.000 0.000 0.204 20 N C 0.478 175.992 175.510 0.008 0.000 1.166 20 N CA 1.051 54.096 53.050 -0.008 0.000 0.831 20 N CB 0.030 38.511 38.487 -0.009 0.000 1.008 20 N HN 1.237 nan 8.380 nan 0.000 0.472 21 S N -1.654 114.066 115.700 0.033 0.000 2.500 21 S HA 0.646 5.116 4.470 -0.000 0.000 0.301 21 S C -0.632 174.067 174.600 0.165 0.000 1.092 21 S CA -0.656 57.606 58.200 0.103 0.000 1.030 21 S CB 1.878 65.191 63.200 0.187 0.000 1.031 21 S HN 0.029 nan 8.310 nan 0.000 0.483 22 T N 3.265 117.862 114.554 0.071 0.000 2.848 22 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 22 T C -0.579 174.054 174.700 -0.112 0.000 0.995 22 T CA -0.472 61.639 62.100 0.017 0.000 0.970 22 T CB 0.670 69.539 68.868 0.001 0.000 0.976 22 T HN 0.666 nan 8.240 nan 0.000 0.441 23 I N 3.375 123.813 120.570 -0.221 0.000 2.404 23 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 23 I C 0.562 176.549 176.117 -0.217 0.000 0.992 23 I CA -0.744 60.353 61.300 -0.338 0.000 1.149 23 I CB 1.974 39.551 38.000 -0.706 0.000 1.315 23 I HN 0.646 nan 8.210 nan 0.000 0.446 24 T N 0.992 115.455 114.554 -0.153 0.000 2.885 24 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 24 T C -0.450 174.207 174.700 -0.071 0.000 1.019 24 T CA -0.727 61.316 62.100 -0.094 0.000 1.010 24 T CB 2.050 70.885 68.868 -0.055 0.000 1.022 24 T HN 0.586 nan 8.240 nan 0.000 0.466 25 T N 1.311 115.841 114.554 -0.041 0.000 3.032 25 T HA 0.339 4.689 4.350 -0.000 0.000 0.312 25 T C 0.099 174.798 174.700 -0.002 0.000 1.078 25 T CA -0.591 61.506 62.100 -0.005 0.000 1.028 25 T CB 1.845 70.737 68.868 0.040 0.000 1.091 25 T HN 0.712 nan 8.240 nan 0.000 0.457 26 Q N 2.185 121.983 119.800 -0.003 0.000 2.319 26 Q HA 0.228 4.568 4.340 -0.000 0.000 0.202 26 Q C 0.092 176.092 176.000 0.000 0.000 0.896 26 Q CA 0.338 56.139 55.803 -0.004 0.000 0.942 26 Q CB 0.719 29.451 28.738 -0.010 0.000 1.083 26 Q HN 0.675 nan 8.270 nan 0.000 0.510 27 E N 0.513 120.715 120.200 0.003 0.000 4.170 27 E HA 0.318 4.668 4.350 -0.000 0.000 0.215 27 E C -1.167 175.437 176.600 0.006 0.000 1.119 27 E CA -0.330 56.071 56.400 0.003 0.000 1.396 27 E CB 1.179 30.877 29.700 -0.003 0.000 1.182 27 E HN 0.156 nan 8.360 nan 0.000 0.438 28 A N 0.616 123.444 122.820 0.015 0.000 2.271 28 A HA 0.720 5.040 4.320 -0.000 0.000 0.288 28 A C 0.396 177.987 177.584 0.011 0.000 1.094 28 A CA -0.189 51.859 52.037 0.018 0.000 0.828 28 A CB 0.781 19.800 19.000 0.033 0.000 1.091 28 A HN 0.338 nan 8.150 nan 0.000 0.493 29 A N 2.219 125.043 122.820 0.006 0.000 3.219 29 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 29 A C 0.470 178.056 177.584 0.004 0.000 1.081 29 A CA -0.223 51.817 52.037 0.005 0.000 0.995 29 A CB -0.900 18.100 19.000 0.001 0.000 1.067 29 A HN 1.154 nan 8.150 nan 0.000 0.533 30 N N 0.088 118.796 118.700 0.012 0.000 6.260 30 N HA -0.197 4.543 4.740 -0.000 0.000 0.382 30 N C -0.156 175.363 175.510 0.015 0.000 0.928 30 N CA 1.428 54.488 53.050 0.016 0.000 1.195 30 N CB -0.736 37.758 38.487 0.011 0.000 0.819 30 N HN 1.211 nan 8.380 nan 0.000 0.400 31 S N -1.394 114.317 115.700 0.018 0.000 2.564 31 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 31 S C -0.760 173.837 174.600 -0.005 0.000 1.124 31 S CA -0.802 57.404 58.200 0.011 0.000 0.869 31 S CB 2.186 65.412 63.200 0.042 0.000 1.105 31 S HN 0.491 nan 8.310 nan 0.000 0.472 32 V N 1.904 121.788 119.914 -0.049 0.000 2.427 32 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 32 V C -0.557 175.484 176.094 -0.090 0.000 1.034 32 V CA -0.616 61.638 62.300 -0.076 0.000 0.893 32 V CB 1.614 33.353 31.823 -0.140 0.000 0.982 32 V HN 0.809 nan 8.190 nan 0.000 0.452 33 V N 4.858 124.744 119.914 -0.046 0.000 2.311 33 V HA 0.492 4.612 4.120 -0.000 0.000 0.275 33 V C 0.717 176.765 176.094 -0.076 0.000 1.022 33 V CA -0.776 61.483 62.300 -0.068 0.000 0.830 33 V CB 1.224 33.105 31.823 0.095 0.000 1.012 33 V HN 0.993 nan 8.190 nan 0.000 0.452 34 A N 4.506 127.227 122.820 -0.165 0.000 2.561 34 A HA 0.309 4.628 4.320 -0.000 0.000 0.251 34 A C 0.460 178.021 177.584 -0.039 0.000 1.062 34 A CA 0.307 52.213 52.037 -0.220 0.000 0.761 34 A CB -0.814 18.017 19.000 -0.282 0.000 0.986 34 A HN 1.078 nan 8.150 nan 0.000 0.510 35 Y N 0.398 120.775 120.300 0.129 0.000 4.324 35 Y HA -0.286 4.264 4.550 -0.000 0.000 0.224 35 Y C 1.714 177.674 175.900 0.101 0.000 1.113 35 Y CA 1.448 59.623 58.100 0.125 0.000 1.887 35 Y CB -1.832 36.717 38.460 0.148 0.000 1.602 35 Y HN 2.157 nan 8.280 nan 0.000 0.654 36 G N -0.565 108.344 108.800 0.182 0.000 2.166 36 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 36 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 36 G C 0.241 175.250 174.900 0.182 0.000 0.986 36 G CA 0.283 45.479 45.100 0.159 0.000 0.683 36 G HN 0.345 nan 8.290 nan 0.000 0.527 37 R N -0.385 120.230 120.500 0.192 0.000 2.246 37 R HA 0.220 4.560 4.340 -0.000 0.000 0.332 37 R C 0.044 176.442 176.300 0.164 0.000 0.974 37 R CA -0.844 55.372 56.100 0.192 0.000 0.837 37 R CB 0.789 31.206 30.300 0.195 0.000 1.145 37 R HN 0.351 nan 8.270 nan 0.000 0.467 38 W N 5.588 126.914 121.300 0.043 0.000 2.190 38 W HA 0.140 4.801 4.660 0.000 0.000 0.330 38 W C -1.970 174.554 176.519 0.009 0.000 1.299 38 W CA -1.430 55.923 57.345 0.014 0.000 1.215 38 W CB 0.737 30.198 29.460 0.001 0.000 1.147 38 W HN 0.312 nan 8.180 nan 0.000 0.563 39 P HA -0.071 nan 4.420 nan 0.000 0.265 39 P C -1.127 176.193 177.300 0.033 0.000 1.187 39 P CA 0.884 63.913 63.100 -0.119 0.000 0.766 39 P CB 0.485 32.015 31.700 -0.283 0.000 0.820 40 E N 0.897 121.081 120.200 -0.027 0.000 2.390 40 E HA 0.379 4.729 4.350 -0.000 0.000 0.277 40 E C -1.108 175.426 176.600 -0.110 0.000 0.939 40 E CA -0.992 55.405 56.400 -0.005 0.000 0.769 40 E CB 0.668 30.420 29.700 0.087 0.000 1.251 40 E HN 0.194 nan 8.360 nan 0.000 0.450 41 Y N 0.692 120.983 120.300 -0.015 0.000 2.357 41 Y HA 0.125 4.675 4.550 -0.000 0.000 0.340 41 Y C 0.565 176.438 175.900 -0.045 0.000 1.260 41 Y CA -0.517 57.551 58.100 -0.053 0.000 1.425 41 Y CB 0.498 38.930 38.460 -0.047 0.000 1.326 41 Y HN 0.459 nan 8.280 nan 0.000 0.580 42 L N 4.219 125.498 121.223 0.094 0.000 2.562 42 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 42 L C 0.077 176.978 176.870 0.051 0.000 1.167 42 L CA 0.131 54.995 54.840 0.039 0.000 0.917 42 L CB -0.261 41.790 42.059 -0.014 0.000 1.187 42 L HN 0.514 nan 8.230 nan 0.000 0.482 43 R N 3.782 124.310 120.500 0.047 0.000 2.590 43 R HA 0.005 4.345 4.340 -0.000 0.000 0.274 43 R C 0.823 177.137 176.300 0.024 0.000 1.061 43 R CA -0.357 55.766 56.100 0.037 0.000 1.081 43 R CB 0.433 30.756 30.300 0.039 0.000 0.984 43 R HN 0.654 nan 8.270 nan 0.000 0.448 44 D N 0.853 121.263 120.400 0.018 0.000 2.158 44 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 44 D C 1.671 177.980 176.300 0.015 0.000 0.995 44 D CA 2.087 56.095 54.000 0.013 0.000 0.846 44 D CB -0.130 40.676 40.800 0.009 0.000 0.941 44 D HN 0.560 nan 8.370 nan 0.000 0.456 45 S N -0.086 115.624 115.700 0.017 0.000 2.447 45 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 45 S C 1.474 176.086 174.600 0.020 0.000 1.006 45 S CA 0.615 58.826 58.200 0.018 0.000 0.957 45 S CB -0.106 63.105 63.200 0.019 0.000 0.773 45 S HN 0.330 nan 8.310 nan 0.000 0.507 46 E N 0.813 121.027 120.200 0.023 0.000 2.526 46 E HA 0.428 4.778 4.350 -0.000 0.000 0.208 46 E C 0.472 177.085 176.600 0.022 0.000 0.997 46 E CA -0.057 56.358 56.400 0.025 0.000 0.961 46 E CB 0.671 30.391 29.700 0.032 0.000 1.030 46 E HN 0.598 nan 8.360 nan 0.000 0.483 47 A N 1.542 124.372 122.820 0.017 0.000 2.466 47 A HA 0.028 4.348 4.320 -0.000 0.000 0.238 47 A C 0.664 178.257 177.584 0.014 0.000 1.074 47 A CA 0.340 52.385 52.037 0.012 0.000 0.774 47 A CB 0.316 19.322 19.000 0.010 0.000 1.015 47 A HN 0.276 nan 8.150 nan 0.000 0.498 48 N N 0.133 118.840 118.700 0.012 0.000 2.802 48 N HA 0.106 4.846 4.740 -0.000 0.000 0.254 48 N C -1.997 173.528 175.510 0.026 0.000 1.012 48 N CA -0.141 52.921 53.050 0.020 0.000 0.986 48 N CB 0.149 38.648 38.487 0.021 0.000 1.711 48 N HN 0.536 nan 8.380 nan 0.000 0.581 49 P HA 0.062 nan 4.420 nan 0.000 0.271 49 P C 0.903 178.226 177.300 0.038 0.000 1.220 49 P CA 0.062 63.187 63.100 0.042 0.000 0.768 49 P CB 1.301 33.025 31.700 0.040 0.000 0.848 50 V N -0.672 119.269 119.914 0.044 0.000 3.306 50 V HA -0.007 4.113 4.120 -0.000 0.000 0.264 50 V C 0.624 176.740 176.094 0.037 0.000 1.149 50 V CA 0.340 62.661 62.300 0.036 0.000 1.143 50 V CB -1.107 30.736 31.823 0.034 0.000 0.767 50 V HN 0.542 nan 8.190 nan 0.000 0.476 51 D N 0.357 120.787 120.400 0.050 0.000 2.341 51 D HA 0.043 4.683 4.640 -0.000 0.000 0.245 51 D C 0.141 176.470 176.300 0.048 0.000 1.106 51 D CA -0.520 53.512 54.000 0.053 0.000 0.905 51 D CB 0.848 41.693 40.800 0.075 0.000 1.202 51 D HN 0.153 nan 8.370 nan 0.000 0.426 52 Q N 1.720 121.545 119.800 0.041 0.000 2.339 52 Q HA 0.066 4.406 4.340 -0.000 0.000 0.308 52 Q C -2.073 173.956 176.000 0.048 0.000 1.097 52 Q CA -0.773 55.050 55.803 0.033 0.000 1.007 52 Q CB 0.122 28.877 28.738 0.029 0.000 1.051 52 Q HN 0.383 nan 8.270 nan 0.000 0.381 53 P HA 0.100 nan 4.420 nan 0.000 0.272 53 P C -0.745 176.587 177.300 0.053 0.000 1.223 53 P CA -0.166 62.957 63.100 0.038 0.000 0.784 53 P CB 0.536 32.240 31.700 0.007 0.000 0.923 54 T N 1.988 116.585 114.554 0.071 0.000 2.771 54 T HA 0.245 4.595 4.350 -0.000 0.000 0.291 54 T C -0.071 174.712 174.700 0.138 0.000 0.954 54 T CA -0.334 61.826 62.100 0.101 0.000 1.045 54 T CB 0.191 69.124 68.868 0.108 0.000 0.917 54 T HN 0.325 nan 8.240 nan 0.000 0.484 55 E N 3.854 124.126 120.200 0.121 0.000 2.346 55 E HA 0.196 4.546 4.350 -0.000 0.000 0.239 55 E C -1.702 174.998 176.600 0.166 0.000 0.943 55 E CA -1.901 54.598 56.400 0.164 0.000 0.751 55 E CB 1.304 31.046 29.700 0.070 0.000 1.241 55 E HN 0.381 nan 8.360 nan 0.000 0.423 56 P HA -0.147 nan 4.420 nan 0.000 0.225 56 P C 0.355 177.742 177.300 0.145 0.000 1.148 56 P CA 0.824 64.028 63.100 0.173 0.000 0.779 56 P CB 0.262 32.090 31.700 0.213 0.000 0.780 57 D N -0.711 119.787 120.400 0.164 0.000 3.574 57 D HA -0.275 4.365 4.640 -0.000 0.000 0.153 57 D C 1.300 177.653 176.300 0.088 0.000 0.965 57 D CA 2.868 56.945 54.000 0.129 0.000 1.047 57 D CB -1.018 39.837 40.800 0.092 0.000 0.492 57 D HN -0.028 nan 8.370 nan 0.000 0.492 58 V N -2.152 117.793 119.914 0.052 0.000 2.546 58 V HA -0.076 4.044 4.120 -0.000 0.000 0.254 58 V C 2.323 178.436 176.094 0.033 0.000 1.076 58 V CA 2.990 65.303 62.300 0.022 0.000 1.087 58 V CB -1.601 30.229 31.823 0.011 0.000 0.674 58 V HN 0.678 nan 8.190 nan 0.000 0.470 59 A N 0.073 122.936 122.820 0.072 0.000 1.969 59 A HA 0.317 4.637 4.320 -0.000 0.000 0.218 59 A C 2.322 180.012 177.584 0.176 0.000 1.169 59 A CA 2.085 54.183 52.037 0.102 0.000 0.635 59 A CB -0.512 18.550 19.000 0.104 0.000 0.810 59 A HN 0.968 nan 8.150 nan 0.000 0.445 60 A N -2.118 120.830 122.820 0.213 0.000 2.070 60 A HA 0.237 4.557 4.320 -0.000 0.000 0.202 60 A C 0.957 178.685 177.584 0.240 0.000 1.277 60 A CA 0.539 52.797 52.037 0.367 0.000 0.872 60 A CB -0.258 19.034 19.000 0.486 0.000 0.933 60 A HN 0.438 nan 8.150 nan 0.000 0.475 61 C N 2.814 122.168 119.300 0.090 0.000 2.518 61 C HA 0.571 5.031 4.460 -0.000 0.000 0.456 61 C C 0.803 175.674 174.990 -0.199 0.000 1.016 61 C CA -0.537 58.444 59.018 -0.062 0.000 1.210 61 C CB -2.558 25.150 27.740 -0.052 0.000 1.542 61 C HN 0.591 nan 8.230 nan 0.000 0.545 62 R N -0.606 119.702 120.500 -0.319 0.000 2.795 62 R HA 0.602 4.942 4.340 -0.000 0.000 0.268 62 R C -1.472 174.458 176.300 -0.617 0.000 1.041 62 R CA -0.856 54.962 56.100 -0.471 0.000 0.927 62 R CB 0.605 30.676 30.300 -0.382 0.000 1.235 62 R HN 0.055 nan 8.270 nan 0.000 0.463 63 F N 1.836 121.588 119.950 -0.330 0.000 2.439 63 F HA 0.303 4.830 4.527 -0.000 0.000 0.356 63 F C -0.506 175.107 175.800 -0.312 0.000 1.161 63 F CA -0.199 57.642 58.000 -0.265 0.000 1.151 63 F CB 0.175 39.079 39.000 -0.160 0.000 1.222 63 F HN 0.271 nan 8.300 nan 0.000 0.558 64 Y N 1.301 121.673 120.300 0.120 0.000 2.336 64 Y HA 0.284 4.834 4.550 -0.000 0.000 0.335 64 Y C 0.810 176.731 175.900 0.035 0.000 1.046 64 Y CA -0.649 57.486 58.100 0.059 0.000 1.198 64 Y CB 0.714 39.184 38.460 0.016 0.000 1.182 64 Y HN 0.343 nan 8.280 nan 0.000 0.502 65 T N 5.880 120.526 114.554 0.153 0.000 2.733 65 T HA 0.448 4.798 4.350 -0.000 0.000 0.294 65 T C 0.212 174.930 174.700 0.029 0.000 0.956 65 T CA -0.641 61.488 62.100 0.049 0.000 0.987 65 T CB -0.032 68.845 68.868 0.015 0.000 0.920 65 T HN 0.370 nan 8.240 nan 0.000 0.470 66 L N 1.899 123.101 121.223 -0.036 0.000 2.454 66 L HA 0.427 4.767 4.340 -0.000 0.000 0.256 66 L C 0.556 177.411 176.870 -0.026 0.000 1.136 66 L CA -1.259 53.558 54.840 -0.039 0.000 0.804 66 L CB 0.327 42.315 42.059 -0.119 0.000 1.181 66 L HN 0.440 nan 8.230 nan 0.000 0.469 67 D N 0.852 121.265 120.400 0.021 0.000 2.487 67 D HA 0.015 4.655 4.640 -0.000 0.000 0.243 67 D C -0.025 176.287 176.300 0.019 0.000 1.154 67 D CA 0.373 54.392 54.000 0.032 0.000 0.876 67 D CB 0.593 41.430 40.800 0.061 0.000 1.161 67 D HN 0.449 nan 8.370 nan 0.000 0.478 68 T N 1.662 116.214 114.554 -0.004 0.000 2.867 68 T HA 0.245 4.595 4.350 -0.000 0.000 0.297 68 T C 0.734 175.433 174.700 -0.002 0.000 0.989 68 T CA -0.536 61.548 62.100 -0.027 0.000 1.159 68 T CB 0.474 69.326 68.868 -0.026 0.000 0.928 68 T HN 0.228 nan 8.240 nan 0.000 0.538 69 V N 0.958 120.845 119.914 -0.046 0.000 3.211 69 V HA 0.845 4.965 4.120 -0.000 0.000 0.319 69 V C 0.144 176.238 176.094 -0.001 0.000 1.096 69 V CA -0.967 61.319 62.300 -0.024 0.000 1.029 69 V CB 1.999 33.717 31.823 -0.174 0.000 1.137 69 V HN 0.719 nan 8.190 nan 0.000 0.453 70 S N 1.544 117.338 115.700 0.155 0.000 2.498 70 S HA 0.456 4.926 4.470 -0.000 0.000 0.317 70 S C -1.256 173.630 174.600 0.477 0.000 1.090 70 S CA -0.476 57.862 58.200 0.231 0.000 1.089 70 S CB 0.658 63.973 63.200 0.192 0.000 0.997 70 S HN 0.913 nan 8.310 nan 0.000 0.470 71 W N 6.052 127.485 121.300 0.221 0.000 2.331 71 W HA 0.568 5.228 4.660 -0.000 0.000 0.306 71 W C 0.036 176.702 176.519 0.244 0.000 1.162 71 W CA -0.667 56.901 57.345 0.371 0.000 1.232 71 W CB 0.558 30.186 29.460 0.279 0.000 1.235 71 W HN 0.711 nan 8.180 nan 0.000 0.479 72 T N 2.401 117.237 114.554 0.470 0.000 2.887 72 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 72 T C 0.751 175.545 174.700 0.158 0.000 1.087 72 T CA -0.815 61.386 62.100 0.169 0.000 1.009 72 T CB 1.946 70.912 68.868 0.164 0.000 1.203 72 T HN 0.413 nan 8.240 nan 0.000 0.518 73 K N 0.186 120.630 120.400 0.073 0.000 2.281 73 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 73 K C 1.365 178.035 176.600 0.117 0.000 1.046 73 K CA 1.435 57.776 56.287 0.089 0.000 0.938 73 K CB -0.079 32.452 32.500 0.053 0.000 0.737 73 K HN 0.611 nan 8.250 nan 0.000 0.458 74 E N 0.486 120.754 120.200 0.113 0.000 2.385 74 E HA 0.026 4.375 4.350 -0.000 0.000 0.194 74 E C -0.081 176.564 176.600 0.075 0.000 1.013 74 E CA 0.053 56.505 56.400 0.087 0.000 0.866 74 E CB 0.302 30.042 29.700 0.067 0.000 0.832 74 E HN 0.002 nan 8.360 nan 0.000 0.500 75 S N 2.051 117.825 115.700 0.124 0.000 2.571 75 S HA 0.022 4.492 4.470 -0.000 0.000 0.297 75 S C 0.985 175.510 174.600 -0.125 0.000 1.234 75 S CA -0.145 58.044 58.200 -0.018 0.000 1.120 75 S CB 0.448 63.714 63.200 0.111 0.000 0.923 75 S HN 0.159 nan 8.310 nan 0.000 0.504 76 R N 2.049 122.429 120.500 -0.200 0.000 2.210 76 R HA 0.249 4.589 4.340 -0.000 0.000 0.203 76 R C 1.204 177.370 176.300 -0.224 0.000 1.010 76 R CA 0.474 56.493 56.100 -0.135 0.000 1.008 76 R CB -0.539 29.742 30.300 -0.031 0.000 0.923 76 R HN 0.805 nan 8.270 nan 0.000 0.469 77 G N -0.578 107.917 108.800 -0.508 0.000 2.345 77 G HA2 0.161 4.121 3.960 -0.000 0.000 0.310 77 G HA3 0.161 4.121 3.960 -0.000 0.000 0.310 77 G C -1.744 172.985 174.900 -0.284 0.000 1.476 77 G CA -1.002 43.879 45.100 -0.365 0.000 0.978 77 G HN 0.022 nan 8.290 nan 0.000 0.656 78 W N 0.314 121.778 121.300 0.273 0.000 2.844 78 W HA 0.741 5.401 4.660 -0.000 0.000 0.340 78 W C -0.445 176.115 176.519 0.068 0.000 1.093 78 W CA -1.215 56.115 57.345 -0.024 0.000 1.212 78 W CB 2.219 31.548 29.460 -0.218 0.000 1.422 78 W HN 0.851 nan 8.180 nan 0.000 0.515 79 W N 1.321 122.467 121.300 -0.257 0.000 3.107 79 W HA 0.658 5.318 4.660 -0.000 0.000 0.331 79 W C -1.808 174.458 176.519 -0.422 0.000 1.204 79 W CA -1.713 55.542 57.345 -0.151 0.000 1.184 79 W CB 1.101 30.441 29.460 -0.200 0.000 1.421 79 W HN 0.424 nan 8.180 nan 0.000 0.544 80 W N 1.840 123.347 121.300 0.344 0.000 3.033 80 W HA 0.379 5.039 4.660 -0.000 0.000 0.336 80 W C -0.547 176.126 176.519 0.257 0.000 1.173 80 W CA -0.992 56.469 57.345 0.192 0.000 1.185 80 W CB 2.660 32.143 29.460 0.039 0.000 1.425 80 W HN 0.038 nan 8.180 nan 0.000 0.536 81 K N 2.320 122.974 120.400 0.423 0.000 2.259 81 K HA 0.685 5.005 4.320 -0.000 0.000 0.249 81 K C -0.778 175.901 176.600 0.130 0.000 0.942 81 K CA -1.020 55.421 56.287 0.255 0.000 0.816 81 K CB 2.276 34.917 32.500 0.236 0.000 1.155 81 K HN 0.397 nan 8.250 nan 0.000 0.428 82 L N 3.534 124.780 121.223 0.038 0.000 2.346 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.276 82 L C -1.436 175.453 176.870 0.032 0.000 1.006 82 L CA -1.845 52.932 54.840 -0.105 0.000 0.817 82 L CB 2.379 44.132 42.059 -0.511 0.000 1.272 82 L HN 0.365 nan 8.230 nan 0.000 0.421 83 P HA -0.081 nan 4.420 nan 0.000 0.245 83 P C 0.675 178.076 177.300 0.168 0.000 1.212 83 P CA 0.470 63.692 63.100 0.203 0.000 0.774 83 P CB 0.407 32.396 31.700 0.482 0.000 0.999 84 D N 1.841 122.317 120.400 0.126 0.000 2.157 84 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 84 D C 2.074 178.454 176.300 0.133 0.000 1.004 84 D CA 2.154 56.230 54.000 0.127 0.000 0.854 84 D CB -0.636 40.231 40.800 0.113 0.000 0.936 84 D HN 0.076 nan 8.370 nan 0.000 0.446 85 A N -0.275 122.621 122.820 0.127 0.000 2.032 85 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 85 A C 2.255 179.879 177.584 0.068 0.000 1.165 85 A CA 1.216 53.328 52.037 0.124 0.000 0.645 85 A CB -0.619 18.441 19.000 0.099 0.000 0.807 85 A HN 0.444 nan 8.150 nan 0.000 0.453 86 L N -0.491 120.771 121.223 0.066 0.000 2.592 86 L HA 0.016 4.356 4.340 -0.000 0.000 0.227 86 L C 2.400 179.396 176.870 0.209 0.000 1.127 86 L CA 0.502 55.376 54.840 0.058 0.000 0.884 86 L CB -0.381 41.629 42.059 -0.080 0.000 1.065 86 L HN 0.567 nan 8.230 nan 0.000 0.457 87 R N -0.046 120.577 120.500 0.205 0.000 2.139 87 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 87 R C 0.427 176.868 176.300 0.235 0.000 1.145 87 R CA 1.769 57.987 56.100 0.196 0.000 0.976 87 R CB -0.396 30.045 30.300 0.236 0.000 0.866 87 R HN 0.293 nan 8.270 nan 0.000 0.449 88 D N 0.131 120.627 120.400 0.159 0.000 2.388 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 88 D C -0.126 176.195 176.300 0.035 0.000 1.133 88 D CA 0.098 54.168 54.000 0.116 0.000 0.831 88 D CB 0.409 41.266 40.800 0.095 0.000 0.962 88 D HN 0.167 nan 8.370 nan 0.000 0.502 89 M N 0.954 120.523 119.600 -0.052 0.000 2.151 89 M HA 0.259 4.739 4.480 -0.000 0.000 0.349 89 M C 1.334 177.451 176.300 -0.304 0.000 1.284 89 M CA -0.099 55.011 55.300 -0.316 0.000 1.173 89 M CB 0.273 32.404 32.600 -0.783 0.000 1.469 89 M HN 0.077 nan 8.290 nan 0.000 0.439 90 G N 3.543 112.331 108.800 -0.020 0.000 2.632 90 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.322 90 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.322 90 G C 0.787 175.780 174.900 0.155 0.000 1.326 90 G CA 0.207 45.401 45.100 0.157 0.000 0.986 90 G HN 0.685 nan 8.290 nan 0.000 0.541 91 L N 0.059 121.417 121.223 0.225 0.000 2.465 91 L HA 0.162 4.502 4.340 -0.000 0.000 0.224 91 L C 2.489 179.456 176.870 0.161 0.000 1.145 91 L CA 0.923 55.864 54.840 0.167 0.000 0.834 91 L CB -0.337 41.815 42.059 0.156 0.000 0.944 91 L HN 0.483 nan 8.230 nan 0.000 0.451 92 F N 0.850 120.858 119.950 0.097 0.000 2.060 92 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 92 F C 2.276 178.076 175.800 -0.001 0.000 1.120 92 F CA 1.689 59.736 58.000 0.079 0.000 1.205 92 F CB -0.681 38.359 39.000 0.066 0.000 0.986 92 F HN -0.009 nan 8.300 nan 0.000 0.470 93 G N -0.086 108.712 108.800 -0.003 0.000 2.440 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 93 G C 1.509 176.390 174.900 -0.031 0.000 1.154 93 G CA 0.812 45.878 45.100 -0.056 0.000 0.767 93 G HN 0.352 nan 8.290 nan 0.000 0.552 94 Q N 0.628 120.453 119.800 0.041 0.000 2.061 94 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 94 Q C 2.519 178.556 176.000 0.061 0.000 0.984 94 Q CA 1.035 56.913 55.803 0.124 0.000 0.846 94 Q CB -0.572 28.246 28.738 0.134 0.000 0.902 94 Q HN 0.474 nan 8.270 nan 0.000 0.421 95 N N 0.316 118.894 118.700 -0.204 0.000 2.166 95 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 95 N C 1.803 176.854 175.510 -0.765 0.000 1.019 95 N CA 0.958 53.705 53.050 -0.506 0.000 0.856 95 N CB -0.192 37.758 38.487 -0.895 0.000 0.993 95 N HN 0.284 nan 8.380 nan 0.000 0.426 96 M N -0.154 118.979 119.600 -0.779 0.000 2.067 96 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 96 M C 1.416 177.566 176.300 -0.249 0.000 1.069 96 M CA 1.673 56.670 55.300 -0.504 0.000 1.117 96 M CB -0.183 32.042 32.600 -0.625 0.000 1.334 96 M HN 0.016 nan 8.290 nan 0.000 0.407 97 Y N -1.108 119.140 120.300 -0.087 0.000 2.509 97 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 97 Y C 1.536 177.362 175.900 -0.122 0.000 1.133 97 Y CA 1.028 59.083 58.100 -0.075 0.000 1.283 97 Y CB -0.535 37.856 38.460 -0.116 0.000 1.001 97 Y HN 0.326 nan 8.280 nan 0.000 0.555 98 Y N -1.570 118.745 120.300 0.025 0.000 2.511 98 Y HA 0.043 4.593 4.550 -0.000 0.000 0.279 98 Y C 0.156 175.945 175.900 -0.184 0.000 1.157 98 Y CA 0.228 58.267 58.100 -0.102 0.000 1.300 98 Y CB -0.073 38.248 38.460 -0.230 0.000 1.052 98 Y HN 0.048 nan 8.280 nan 0.000 0.529 99 H N -2.955 116.194 119.070 0.130 0.000 2.572 99 H HA 0.136 4.692 4.556 -0.000 0.000 0.359 99 H C 0.254 175.709 175.328 0.212 0.000 1.134 99 H CA -1.021 55.125 56.048 0.164 0.000 1.187 99 H CB 0.837 30.695 29.762 0.160 0.000 1.597 99 H HN -0.078 nan 8.280 nan 0.000 0.524 100 Y N 2.255 122.681 120.300 0.210 0.000 2.181 100 Y HA 0.039 4.589 4.550 -0.000 0.000 0.288 100 Y C -0.440 175.557 175.900 0.162 0.000 1.146 100 Y CA 1.327 59.519 58.100 0.152 0.000 1.164 100 Y CB -0.013 38.516 38.460 0.116 0.000 0.982 100 Y HN 0.406 nan 8.280 nan 0.000 0.515 101 L N -0.013 121.185 121.223 -0.042 0.000 2.342 101 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 101 L C -0.003 176.868 176.870 0.002 0.000 1.008 101 L CA -0.547 54.186 54.840 -0.178 0.000 0.818 101 L CB 2.143 44.017 42.059 -0.310 0.000 1.296 101 L HN 0.117 nan 8.230 nan 0.000 0.427 102 G N 1.389 110.139 108.800 -0.084 0.000 2.732 102 G HA2 0.664 4.624 3.960 -0.000 0.000 0.296 102 G HA3 0.664 4.624 3.960 -0.000 0.000 0.296 102 G C -1.808 172.859 174.900 -0.388 0.000 1.448 102 G CA -0.761 44.180 45.100 -0.266 0.000 0.911 102 G HN 0.652 nan 8.290 nan 0.000 0.528 103 R N -0.618 119.489 120.500 -0.655 0.000 2.744 103 R HA 0.893 5.233 4.340 -0.000 0.000 0.279 103 R C -1.149 174.764 176.300 -0.645 0.000 0.977 103 R CA -0.995 54.600 56.100 -0.842 0.000 0.906 103 R CB 2.308 31.869 30.300 -1.233 0.000 1.197 103 R HN 0.652 nan 8.270 nan 0.000 0.463 104 S N 0.243 115.696 115.700 -0.412 0.000 2.542 104 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 104 S C -0.917 173.470 174.600 -0.355 0.000 1.148 104 S CA -0.362 57.627 58.200 -0.351 0.000 0.886 104 S CB 1.657 64.704 63.200 -0.255 0.000 1.109 104 S HN 0.937 nan 8.310 nan 0.000 0.458 105 G N 1.538 110.017 108.800 -0.535 0.000 2.521 105 G HA2 0.739 4.699 3.960 -0.000 0.000 0.323 105 G HA3 0.739 4.699 3.960 -0.000 0.000 0.323 105 G C -1.915 172.377 174.900 -1.013 0.000 1.211 105 G CA -0.457 44.332 45.100 -0.517 0.000 0.979 105 G HN 0.588 nan 8.290 nan 0.000 0.490 106 Y N -1.711 118.447 120.300 -0.237 0.000 2.534 106 Y HA 0.453 5.003 4.550 0.000 0.000 0.345 106 Y C 0.119 175.835 175.900 -0.307 0.000 1.031 106 Y CA -0.817 57.122 58.100 -0.269 0.000 1.022 106 Y CB 2.439 40.740 38.460 -0.265 0.000 1.292 106 Y HN 0.409 nan 8.280 nan 0.000 0.459 107 T N 2.978 117.465 114.554 -0.112 0.000 2.753 107 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 107 T C -0.638 174.085 174.700 0.037 0.000 0.981 107 T CA -0.521 61.534 62.100 -0.074 0.000 0.956 107 T CB 0.312 69.178 68.868 -0.003 0.000 0.936 107 T HN 0.320 nan 8.240 nan 0.000 0.463 108 V N 4.689 124.578 119.914 -0.041 0.000 2.385 108 V HA 0.265 4.385 4.120 -0.000 0.000 0.269 108 V C -0.184 175.912 176.094 0.003 0.000 1.043 108 V CA -0.606 61.661 62.300 -0.055 0.000 0.906 108 V CB 0.533 32.257 31.823 -0.166 0.000 0.995 108 V HN 0.815 nan 8.190 nan 0.000 0.467 109 H N 3.957 122.962 119.070 -0.109 0.000 2.792 109 H HA 0.543 5.099 4.556 -0.000 0.000 0.298 109 H C -0.778 174.437 175.328 -0.189 0.000 1.042 109 H CA -0.401 55.556 56.048 -0.151 0.000 1.300 109 H CB 1.300 30.944 29.762 -0.198 0.000 1.431 109 H HN 0.429 nan 8.280 nan 0.000 0.496 110 V N 5.740 125.389 119.914 -0.441 0.000 2.461 110 V HA 0.196 4.316 4.120 -0.000 0.000 0.275 110 V C -0.025 175.768 176.094 -0.502 0.000 1.047 110 V CA -0.362 61.689 62.300 -0.415 0.000 0.955 110 V CB 1.131 32.767 31.823 -0.313 0.000 0.988 110 V HN 0.771 nan 8.190 nan 0.000 0.471 111 Q N 3.329 122.901 119.800 -0.379 0.000 2.333 111 Q HA 0.602 4.941 4.340 -0.000 0.000 0.265 111 Q C -0.691 175.201 176.000 -0.181 0.000 0.989 111 Q CA -0.212 55.420 55.803 -0.285 0.000 0.842 111 Q CB 1.948 30.563 28.738 -0.206 0.000 1.262 111 Q HN 0.781 nan 8.270 nan 0.000 0.451 112 C N 4.925 124.149 119.300 -0.127 0.000 3.309 112 C HA 0.345 4.805 4.460 -0.000 0.000 0.335 112 C C -1.086 173.890 174.990 -0.023 0.000 1.018 112 C CA -0.787 58.202 59.018 -0.048 0.000 1.326 112 C CB -0.481 27.262 27.740 0.005 0.000 1.752 112 C HN 0.997 nan 8.230 nan 0.000 0.567 113 N N 3.350 122.019 118.700 -0.051 0.000 2.495 113 N HA 0.789 5.529 4.740 -0.000 0.000 0.280 113 N C 0.051 175.481 175.510 -0.132 0.000 1.168 113 N CA 0.217 53.226 53.050 -0.070 0.000 0.978 113 N CB 2.250 40.694 38.487 -0.070 0.000 1.191 113 N HN 0.689 nan 8.380 nan 0.000 0.497 114 A N 0.712 123.420 122.820 -0.187 0.000 2.363 114 A HA 0.638 4.958 4.320 -0.000 0.000 0.180 114 A C -0.594 176.784 177.584 -0.343 0.000 1.219 114 A CA 0.414 52.192 52.037 -0.432 0.000 1.864 114 A CB -0.095 18.577 19.000 -0.546 0.000 2.313 114 A HN 1.089 nan 8.150 nan 0.000 0.894 115 S N -1.467 114.105 115.700 -0.214 0.000 2.587 115 S HA 0.414 4.884 4.470 -0.000 0.000 0.269 115 S C -0.299 174.426 174.600 0.209 0.000 1.154 115 S CA -0.236 58.019 58.200 0.091 0.000 0.824 115 S CB 1.225 64.585 63.200 0.266 0.000 1.118 115 S HN 0.421 nan 8.310 nan 0.000 0.462 116 K N 0.406 120.909 120.400 0.172 0.000 2.442 116 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 116 K C 0.313 176.807 176.600 -0.176 0.000 1.045 116 K CA 1.353 57.622 56.287 -0.030 0.000 0.937 116 K CB -0.621 31.772 32.500 -0.177 0.000 0.757 116 K HN 0.695 nan 8.250 nan 0.000 0.474 117 F N -0.688 119.398 119.950 0.227 0.000 2.695 117 F HA 0.139 4.666 4.527 -0.000 0.000 0.303 117 F C 0.662 176.649 175.800 0.311 0.000 1.091 117 F CA -0.467 57.674 58.000 0.235 0.000 1.300 117 F CB 0.001 39.156 39.000 0.259 0.000 1.071 117 F HN -0.055 nan 8.300 nan 0.000 0.578 118 H N -0.170 119.103 119.070 0.339 0.000 2.508 118 H HA 0.595 5.151 4.556 -0.000 0.000 0.344 118 H C -0.251 175.147 175.328 0.117 0.000 1.192 118 H CA -0.429 55.768 56.048 0.250 0.000 1.290 118 H CB 0.743 30.536 29.762 0.052 0.000 1.571 118 H HN 0.075 nan 8.280 nan 0.000 0.555 119 Q N -0.151 119.769 119.800 0.200 0.000 2.456 119 Q HA 0.646 4.986 4.340 -0.000 0.000 0.283 119 Q C -0.882 175.182 176.000 0.107 0.000 1.084 119 Q CA -0.974 54.906 55.803 0.128 0.000 0.801 119 Q CB 3.375 32.172 28.738 0.099 0.000 1.434 119 Q HN 0.964 nan 8.270 nan 0.000 0.419 120 G N -0.194 108.711 108.800 0.174 0.000 2.316 120 G HA2 0.422 4.382 3.960 -0.000 0.000 0.468 120 G HA3 0.422 4.382 3.960 -0.000 0.000 0.468 120 G C -1.945 173.199 174.900 0.408 0.000 1.523 120 G CA -0.303 44.988 45.100 0.319 0.000 0.972 120 G HN 0.688 nan 8.290 nan 0.000 0.667 121 A N 0.942 124.012 122.820 0.417 0.000 2.375 121 A HA 0.801 5.121 4.320 -0.000 0.000 0.295 121 A C -0.506 177.166 177.584 0.146 0.000 1.066 121 A CA -0.534 51.658 52.037 0.258 0.000 0.722 121 A CB 1.145 20.253 19.000 0.179 0.000 1.206 121 A HN 1.143 nan 8.150 nan 0.000 0.435 122 L N 2.556 123.779 121.223 0.000 0.000 2.264 122 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 122 L C 0.947 177.756 176.870 -0.101 0.000 1.044 122 L CA -0.542 54.208 54.840 -0.150 0.000 0.807 122 L CB 1.762 43.632 42.059 -0.315 0.000 1.192 122 L HN 0.841 nan 8.230 nan 0.000 0.425 123 G N 3.375 112.120 108.800 -0.092 0.000 2.356 123 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 123 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 123 G C -0.421 174.170 174.900 -0.514 0.000 1.107 123 G CA -0.250 44.660 45.100 -0.315 0.000 0.960 123 G HN 0.334 nan 8.290 nan 0.000 0.418 124 V N 3.801 123.349 119.914 -0.611 0.000 2.318 124 V HA 0.381 4.501 4.120 -0.000 0.000 0.271 124 V C -0.717 175.060 176.094 -0.529 0.000 1.030 124 V CA -0.553 61.506 62.300 -0.401 0.000 0.844 124 V CB 0.101 31.783 31.823 -0.235 0.000 1.015 124 V HN 0.532 nan 8.190 nan 0.000 0.460 125 F N 2.929 122.882 119.950 0.004 0.000 2.444 125 F HA 0.723 5.250 4.527 -0.000 0.000 0.342 125 F C 0.543 176.351 175.800 0.015 0.000 1.121 125 F CA -0.724 57.287 58.000 0.018 0.000 0.997 125 F CB 1.710 40.697 39.000 -0.022 0.000 1.130 125 F HN 0.474 nan 8.300 nan 0.000 0.454 126 A N 3.710 126.637 122.820 0.178 0.000 2.280 126 A HA 0.662 4.982 4.320 -0.000 0.000 0.320 126 A C -0.856 176.881 177.584 0.255 0.000 1.366 126 A CA -0.566 51.539 52.037 0.113 0.000 0.938 126 A CB 0.018 18.912 19.000 -0.177 0.000 1.157 126 A HN 0.552 nan 8.150 nan 0.000 0.536 127 V N 5.655 125.633 119.914 0.106 0.000 2.350 127 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 127 V C -2.236 173.748 176.094 -0.182 0.000 1.028 127 V CA -1.778 60.295 62.300 -0.378 0.000 0.860 127 V CB 1.211 32.624 31.823 -0.684 0.000 0.990 127 V HN 0.741 nan 8.190 nan 0.000 0.453 128 P HA 0.112 nan 4.420 nan 0.000 0.268 128 P C 0.095 177.186 177.300 -0.349 0.000 1.204 128 P CA 0.259 62.983 63.100 -0.625 0.000 0.768 128 P CB 0.348 31.730 31.700 -0.531 0.000 0.842 129 E N 0.703 120.723 120.200 -0.301 0.000 2.228 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.213 129 E C -0.053 176.462 176.600 -0.142 0.000 1.282 129 E CA 0.626 56.937 56.400 -0.149 0.000 0.707 129 E CB -1.656 27.986 29.700 -0.097 0.000 1.150 129 E HN 0.631 nan 8.360 nan 0.000 0.362 130 M N 1.078 120.579 119.600 -0.166 0.000 3.445 130 M HA 0.023 4.503 4.480 -0.000 0.000 0.224 130 M C -0.232 175.923 176.300 -0.241 0.000 1.551 130 M CA 0.027 55.202 55.300 -0.208 0.000 1.671 130 M CB -0.218 32.262 32.600 -0.200 0.000 1.159 130 M HN 0.194 nan 8.290 nan 0.000 0.547 131 C N 4.325 123.510 119.300 -0.193 0.000 2.651 131 C HA 0.226 4.686 4.460 -0.000 0.000 0.410 131 C C 0.532 175.308 174.990 -0.356 0.000 1.372 131 C CA -0.682 58.214 59.018 -0.205 0.000 1.707 131 C CB -1.350 26.327 27.740 -0.106 0.000 2.501 131 C HN 0.661 nan 8.230 nan 0.000 0.598 132 L N 3.366 124.202 121.223 -0.645 0.000 2.360 132 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 132 L C 0.756 177.317 176.870 -0.515 0.000 1.057 132 L CA -0.371 53.946 54.840 -0.873 0.000 0.803 132 L CB 0.659 41.648 42.059 -1.785 0.000 1.207 132 L HN 0.719 nan 8.230 nan 0.000 0.445 133 A N 0.958 123.582 122.820 -0.325 0.000 2.388 133 A HA 0.567 4.887 4.320 -0.000 0.000 0.257 133 A C 0.414 178.082 177.584 0.140 0.000 1.095 133 A CA 0.108 52.096 52.037 -0.083 0.000 0.791 133 A CB 0.351 19.272 19.000 -0.132 0.000 1.029 133 A HN 0.799 nan 8.150 nan 0.000 0.489 134 G N 0.241 109.168 108.800 0.212 0.000 2.547 134 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 134 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 134 G C 0.285 175.355 174.900 0.285 0.000 1.211 134 G CA 0.295 45.556 45.100 0.268 0.000 0.950 134 G HN 0.781 nan 8.290 nan 0.000 0.504 135 D N -1.765 118.777 120.400 0.238 0.000 2.349 135 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 135 D C 0.921 177.349 176.300 0.212 0.000 1.029 135 D CA 0.088 54.225 54.000 0.228 0.000 0.879 135 D CB 0.212 41.062 40.800 0.083 0.000 0.906 135 D HN 0.174 nan 8.370 nan 0.000 0.528 136 S N -0.521 115.311 115.700 0.220 0.000 2.475 136 S HA 0.356 4.826 4.470 -0.000 0.000 0.298 136 S C 0.155 174.874 174.600 0.199 0.000 1.119 136 S CA -0.738 57.569 58.200 0.179 0.000 1.085 136 S CB 1.021 64.303 63.200 0.136 0.000 1.028 136 S HN -0.075 nan 8.310 nan 0.000 0.489 137 N N 1.548 120.354 118.700 0.176 0.000 2.230 137 N HA 0.117 4.857 4.740 -0.000 0.000 0.202 137 N C 1.239 176.796 175.510 0.078 0.000 1.119 137 N CA 0.626 53.763 53.050 0.145 0.000 0.851 137 N CB 0.650 39.241 38.487 0.174 0.000 0.990 137 N HN 0.777 nan 8.380 nan 0.000 0.497 138 T N -5.262 109.328 114.554 0.059 0.000 2.978 138 T HA 0.170 4.520 4.350 -0.000 0.000 0.248 138 T C 0.817 175.520 174.700 0.006 0.000 1.018 138 T CA 0.123 62.240 62.100 0.028 0.000 1.026 138 T CB 0.481 69.361 68.868 0.019 0.000 1.032 138 T HN -0.055 nan 8.240 nan 0.000 0.485 139 T N 1.733 116.293 114.554 0.010 0.000 2.883 139 T HA 0.636 4.986 4.350 -0.000 0.000 0.296 139 T C -1.150 173.560 174.700 0.017 0.000 1.117 139 T CA -0.155 61.928 62.100 -0.028 0.000 1.006 139 T CB 1.939 70.733 68.868 -0.123 0.000 1.191 139 T HN 0.533 nan 8.240 nan 0.000 0.508 140 T N 0.206 114.765 114.554 0.009 0.000 2.907 140 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 140 T C 0.647 175.391 174.700 0.074 0.000 1.066 140 T CA -0.832 61.295 62.100 0.045 0.000 1.012 140 T CB 0.991 69.873 68.868 0.022 0.000 1.184 140 T HN 0.877 nan 8.240 nan 0.000 0.522 141 M N 0.527 120.179 119.600 0.088 0.000 2.436 141 M HA -0.222 4.258 4.480 -0.000 0.000 0.197 141 M C 0.469 176.861 176.300 0.152 0.000 0.442 141 M CA 0.828 56.188 55.300 0.101 0.000 0.473 141 M CB -1.777 30.863 32.600 0.068 0.000 1.685 141 M HN 0.864 nan 8.290 nan 0.000 0.835 142 H N -0.967 118.116 119.070 0.021 0.000 2.542 142 H HA 0.181 4.737 4.556 -0.000 0.000 0.283 142 H C -0.081 175.230 175.328 -0.027 0.000 1.059 142 H CA -0.013 56.037 56.048 0.004 0.000 1.162 142 H CB 0.593 30.361 29.762 0.009 0.000 1.539 142 H HN 0.268 nan 8.280 nan 0.000 0.543 143 T N 1.658 116.152 114.554 -0.099 0.000 2.853 143 T HA -0.004 4.346 4.350 -0.000 0.000 0.298 143 T C 0.559 175.104 174.700 -0.259 0.000 0.978 143 T CA -0.094 61.840 62.100 -0.277 0.000 1.152 143 T CB 0.857 69.400 68.868 -0.540 0.000 0.914 143 T HN 0.395 nan 8.240 nan 0.000 0.539 144 S N 3.494 119.040 115.700 -0.257 0.000 2.579 144 S HA 0.054 4.524 4.470 -0.000 0.000 0.275 144 S C 1.102 175.663 174.600 -0.066 0.000 1.345 144 S CA -0.680 57.436 58.200 -0.140 0.000 1.031 144 S CB 0.177 63.308 63.200 -0.116 0.000 0.892 144 S HN 0.699 nan 8.310 nan 0.000 0.529 145 Y N 2.331 122.581 120.300 -0.083 0.000 2.193 145 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 145 Y C 2.372 178.258 175.900 -0.023 0.000 1.166 145 Y CA 2.352 60.433 58.100 -0.031 0.000 1.181 145 Y CB -0.461 38.001 38.460 0.004 0.000 0.976 145 Y HN 0.751 nan 8.280 nan 0.000 0.520 146 Q N 0.178 120.042 119.800 0.106 0.000 2.084 146 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 146 Q C 1.895 177.857 176.000 -0.063 0.000 0.978 146 Q CA 1.810 57.634 55.803 0.034 0.000 0.844 146 Q CB -0.360 28.407 28.738 0.049 0.000 0.898 146 Q HN 0.434 nan 8.270 nan 0.000 0.426 147 N N -0.339 118.295 118.700 -0.111 0.000 2.354 147 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 147 N C 1.269 176.656 175.510 -0.205 0.000 1.021 147 N CA 1.079 54.035 53.050 -0.156 0.000 0.887 147 N CB -0.086 38.274 38.487 -0.212 0.000 0.974 147 N HN 0.277 nan 8.380 nan 0.000 0.437 148 A N 0.416 123.068 122.820 -0.281 0.000 2.067 148 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 148 A C 0.635 178.271 177.584 0.086 0.000 1.156 148 A CA 0.639 52.566 52.037 -0.184 0.000 0.683 148 A CB 0.035 18.921 19.000 -0.189 0.000 0.808 148 A HN 0.136 nan 8.150 nan 0.000 0.455 149 N N 0.428 119.079 118.700 -0.082 0.000 2.898 149 N HA 0.235 4.975 4.740 -0.000 0.000 0.245 149 N C -2.488 173.011 175.510 -0.019 0.000 1.185 149 N CA -1.123 51.889 53.050 -0.064 0.000 0.879 149 N CB 1.219 39.524 38.487 -0.303 0.000 1.157 149 N HN 0.152 nan 8.380 nan 0.000 0.503 150 P HA 0.025 nan 4.420 nan 0.000 0.237 150 P C 1.029 178.319 177.300 -0.016 0.000 1.178 150 P CA 0.643 63.704 63.100 -0.065 0.000 0.766 150 P CB 0.421 31.983 31.700 -0.230 0.000 0.876 151 G N 1.344 110.168 108.800 0.041 0.000 2.601 151 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 151 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 151 G C 0.977 175.954 174.900 0.129 0.000 1.289 151 G CA 0.381 45.534 45.100 0.089 0.000 0.920 151 G HN 0.333 nan 8.290 nan 0.000 0.571 152 E N 0.318 120.598 120.200 0.134 0.000 2.169 152 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 152 E C 2.261 179.029 176.600 0.281 0.000 1.016 152 E CA 2.193 58.696 56.400 0.172 0.000 0.817 152 E CB -0.227 29.533 29.700 0.100 0.000 0.736 152 E HN 0.630 nan 8.360 nan 0.000 0.462 153 K N 0.556 121.043 120.400 0.145 0.000 2.211 153 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 153 K C 1.000 177.533 176.600 -0.111 0.000 1.050 153 K CA 1.048 57.381 56.287 0.076 0.000 0.945 153 K CB -0.391 32.105 32.500 -0.006 0.000 0.732 153 K HN 0.297 nan 8.250 nan 0.000 0.451 154 G N -0.365 108.250 108.800 -0.308 0.000 2.692 154 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 154 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 154 G C 0.025 174.257 174.900 -1.113 0.000 1.340 154 G CA -0.382 44.097 45.100 -1.036 0.000 0.896 154 G HN 0.681 nan 8.290 nan 0.000 0.570 155 G N -2.049 105.655 108.800 -1.827 0.000 3.015 155 G HA2 1.052 5.012 3.960 -0.000 0.000 0.281 155 G HA3 1.052 5.012 3.960 -0.000 0.000 0.281 155 G C -0.180 173.983 174.900 -1.229 0.000 1.386 155 G CA 0.926 45.063 45.100 -1.605 0.000 0.959 155 G HN 1.982 nan 8.290 nan 0.000 0.522 156 T N -2.345 111.874 114.554 -0.558 0.000 2.916 156 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 156 T C -0.975 173.695 174.700 -0.051 0.000 1.064 156 T CA -0.681 61.255 62.100 -0.275 0.000 1.011 156 T CB 1.745 70.471 68.868 -0.236 0.000 1.152 156 T HN 0.200 nan 8.240 nan 0.000 0.510 157 F N 0.774 120.725 119.950 0.002 0.000 2.377 157 F HA 0.600 5.127 4.527 -0.000 0.000 0.328 157 F C 1.232 177.015 175.800 -0.028 0.000 1.094 157 F CA -0.399 57.616 58.000 0.025 0.000 1.093 157 F CB 1.910 40.903 39.000 -0.013 0.000 1.214 157 F HN 0.729 nan 8.300 nan 0.000 0.518 158 T N 0.390 115.070 114.554 0.209 0.000 2.888 158 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 158 T C 0.961 175.751 174.700 0.150 0.000 1.017 158 T CA -0.330 61.849 62.100 0.131 0.000 1.022 158 T CB 1.376 70.307 68.868 0.105 0.000 1.013 158 T HN 0.736 nan 8.240 nan 0.000 0.465 159 G N 2.029 110.902 108.800 0.122 0.000 2.920 159 G HA2 0.239 4.199 3.960 -0.000 0.000 0.208 159 G HA3 0.239 4.199 3.960 -0.000 0.000 0.208 159 G C 0.305 175.317 174.900 0.187 0.000 1.159 159 G CA 0.140 45.333 45.100 0.154 0.000 0.784 159 G HN 0.706 nan 8.290 nan 0.000 0.535 160 T N 0.021 114.670 114.554 0.159 0.000 2.991 160 T HA 0.320 4.670 4.350 -0.000 0.000 0.303 160 T C -1.595 173.213 174.700 0.179 0.000 1.015 160 T CA -0.623 61.576 62.100 0.166 0.000 1.007 160 T CB 1.778 70.707 68.868 0.102 0.000 1.034 160 T HN 0.049 nan 8.240 nan 0.000 0.446 161 F N 3.909 123.895 119.950 0.060 0.000 2.466 161 F HA 0.481 5.008 4.527 -0.000 0.000 0.363 161 F C 0.544 176.365 175.800 0.035 0.000 1.109 161 F CA -0.209 57.812 58.000 0.036 0.000 1.161 161 F CB 0.548 39.562 39.000 0.022 0.000 1.117 161 F HN 0.407 nan 8.300 nan 0.000 0.539 162 T N 8.571 122.782 114.554 -0.571 0.000 2.912 162 T HA 0.454 4.804 4.350 -0.000 0.000 0.326 162 T C -2.703 171.558 174.700 -0.732 0.000 1.080 162 T CA -2.082 59.695 62.100 -0.539 0.000 1.000 162 T CB 0.239 68.977 68.868 -0.216 0.000 1.008 162 T HN 0.391 nan 8.240 nan 0.000 0.473 163 P HA 0.200 nan 4.420 nan 0.000 0.268 163 P C -0.460 176.707 177.300 -0.220 0.000 1.204 163 P CA -0.255 62.528 63.100 -0.530 0.000 0.768 163 P CB 0.407 31.951 31.700 -0.260 0.000 0.842 164 D N 2.125 122.455 120.400 -0.116 0.000 2.349 164 D HA -0.007 4.633 4.640 -0.000 0.000 0.266 164 D C 0.788 177.073 176.300 -0.025 0.000 1.293 164 D CA 0.365 54.334 54.000 -0.052 0.000 0.926 164 D CB -0.397 40.396 40.800 -0.012 0.000 1.090 164 D HN 0.203 nan 8.370 nan 0.000 0.502 165 N N 2.782 121.463 118.700 -0.032 0.000 2.409 165 N HA -0.114 4.626 4.740 -0.000 0.000 0.179 165 N C 0.343 175.851 175.510 -0.004 0.000 1.032 165 N CA -0.023 53.017 53.050 -0.015 0.000 0.898 165 N CB 0.032 38.507 38.487 -0.021 0.000 0.971 165 N HN 0.294 nan 8.380 nan 0.000 0.441 166 N N 2.170 120.868 118.700 -0.003 0.000 2.814 166 N HA -0.053 4.687 4.740 -0.000 0.000 0.304 166 N C 0.486 176.004 175.510 0.012 0.000 1.211 166 N CA 0.329 53.380 53.050 0.003 0.000 1.158 166 N CB 0.012 38.499 38.487 -0.000 0.000 1.458 166 N HN 0.313 nan 8.380 nan 0.000 0.519 167 Q N -0.333 119.475 119.800 0.013 0.000 2.308 167 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 167 Q C 1.097 177.108 176.000 0.018 0.000 0.985 167 Q CA 1.235 57.048 55.803 0.017 0.000 0.881 167 Q CB 0.108 28.853 28.738 0.011 0.000 0.917 167 Q HN 0.478 nan 8.270 nan 0.000 0.443 168 T N -0.903 113.660 114.554 0.014 0.000 3.009 168 T HA 0.025 4.375 4.350 -0.000 0.000 0.258 168 T C 0.536 175.246 174.700 0.017 0.000 1.063 168 T CA 0.439 62.547 62.100 0.013 0.000 1.139 168 T CB 0.250 69.123 68.868 0.008 0.000 0.890 168 T HN -0.054 nan 8.240 nan 0.000 0.471 169 S N 2.608 118.318 115.700 0.016 0.000 2.216 169 S HA 0.383 4.853 4.470 -0.000 0.000 0.156 169 S C -2.858 171.751 174.600 0.016 0.000 1.665 169 S CA -0.927 57.282 58.200 0.015 0.000 1.262 169 S CB 1.429 64.633 63.200 0.006 0.000 1.207 169 S HN 0.255 nan 8.310 nan 0.000 0.427 170 P HA 0.152 nan 4.420 nan 0.000 0.263 170 P C 0.742 178.043 177.300 0.002 0.000 1.195 170 P CA -0.045 63.077 63.100 0.037 0.000 0.762 170 P CB 0.635 32.393 31.700 0.098 0.000 0.799 171 A N 4.571 127.387 122.820 -0.006 0.000 2.032 171 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 171 A C 1.150 178.699 177.584 -0.058 0.000 1.165 171 A CA 0.793 52.814 52.037 -0.027 0.000 0.645 171 A CB -0.948 18.039 19.000 -0.021 0.000 0.807 171 A HN 0.615 nan 8.150 nan 0.000 0.453 172 R N -1.219 119.240 120.500 -0.068 0.000 3.301 172 R HA -0.214 4.126 4.340 -0.000 0.000 0.249 172 R C -0.125 176.068 176.300 -0.178 0.000 0.964 172 R CA 1.233 57.241 56.100 -0.153 0.000 0.653 172 R CB -1.535 28.611 30.300 -0.256 0.000 1.043 172 R HN 0.917 nan 8.270 nan 0.000 0.454 173 R N -1.543 118.882 120.500 -0.125 0.000 2.905 173 R HA 0.532 4.872 4.340 -0.000 0.000 0.260 173 R C -0.605 175.649 176.300 -0.078 0.000 1.086 173 R CA -1.066 54.929 56.100 -0.176 0.000 0.978 173 R CB 0.564 30.809 30.300 -0.093 0.000 1.215 173 R HN -0.155 nan 8.270 nan 0.000 0.480 174 F N -0.214 119.745 119.950 0.015 0.000 2.450 174 F HA 0.311 4.838 4.527 -0.000 0.000 0.339 174 F C 0.607 176.422 175.800 0.025 0.000 1.146 174 F CA -1.167 56.827 58.000 -0.011 0.000 1.267 174 F CB 1.028 39.974 39.000 -0.090 0.000 1.178 174 F HN 0.467 nan 8.300 nan 0.000 0.585 175 C N 5.700 125.166 119.300 0.276 0.000 3.335 175 C HA 0.400 4.860 4.460 -0.000 0.000 0.217 175 C C -2.454 172.630 174.990 0.156 0.000 1.330 175 C CA -1.762 57.390 59.018 0.224 0.000 1.470 175 C CB -0.983 26.954 27.740 0.328 0.000 1.806 175 C HN 0.471 nan 8.230 nan 0.000 0.468 176 P HA 0.161 nan 4.420 nan 0.000 0.277 176 P C -0.214 177.160 177.300 0.124 0.000 1.354 176 P CA 0.432 63.476 63.100 -0.093 0.000 0.891 176 P CB 0.913 32.303 31.700 -0.516 0.000 1.058 177 V N 5.147 125.115 119.914 0.090 0.000 2.439 177 V HA -0.039 4.081 4.120 -0.000 0.000 0.271 177 V C 1.848 177.972 176.094 0.049 0.000 1.040 177 V CA 0.188 62.529 62.300 0.068 0.000 1.002 177 V CB 0.344 32.111 31.823 -0.094 0.000 1.000 177 V HN 0.566 nan 8.190 nan 0.000 0.477 178 D N 5.265 125.739 120.400 0.123 0.000 2.126 178 D HA -0.335 4.305 4.640 -0.000 0.000 0.190 178 D C 1.629 177.850 176.300 -0.131 0.000 1.001 178 D CA 2.438 56.389 54.000 -0.083 0.000 0.841 178 D CB -0.652 40.123 40.800 -0.042 0.000 0.949 178 D HN 0.762 nan 8.370 nan 0.000 0.446 179 Y N -0.215 120.043 120.300 -0.069 0.000 2.639 179 Y HA 0.248 4.798 4.550 -0.000 0.000 0.297 179 Y C 1.620 177.478 175.900 -0.070 0.000 1.151 179 Y CA 0.179 58.236 58.100 -0.070 0.000 1.335 179 Y CB -0.505 37.936 38.460 -0.031 0.000 0.994 179 Y HN 0.007 nan 8.280 nan 0.000 0.548 180 L N 1.099 122.016 121.223 -0.511 0.000 2.818 180 L HA 0.198 4.538 4.340 -0.000 0.000 0.243 180 L C 0.592 177.332 176.870 -0.217 0.000 1.185 180 L CA -0.449 54.160 54.840 -0.385 0.000 0.988 180 L CB 0.133 41.880 42.059 -0.519 0.000 1.292 180 L HN 0.267 nan 8.230 nan 0.000 0.519 181 L N 1.948 123.055 121.223 -0.193 0.000 3.970 181 L HA -0.283 4.057 4.340 -0.000 0.000 0.425 181 L C 1.180 178.087 176.870 0.061 0.000 1.162 181 L CA 1.028 55.784 54.840 -0.140 0.000 0.968 181 L CB -1.589 40.374 42.059 -0.159 0.000 1.896 181 L HN 0.607 nan 8.230 nan 0.000 1.006 182 G N 0.022 108.878 108.800 0.092 0.000 2.200 182 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.267 182 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.267 182 G C 0.541 175.327 174.900 -0.190 0.000 0.993 182 G CA 1.018 46.101 45.100 -0.029 0.000 0.701 182 G HN 1.433 nan 8.290 nan 0.000 0.524 183 N N -1.889 116.711 118.700 -0.166 0.000 2.217 183 N HA 0.426 5.166 4.740 -0.000 0.000 0.239 183 N C 1.219 176.643 175.510 -0.143 0.000 1.330 183 N CA 0.695 53.643 53.050 -0.171 0.000 0.838 183 N CB -0.039 38.353 38.487 -0.158 0.000 1.287 183 N HN 1.470 nan 8.380 nan 0.000 0.498 184 G N -0.178 108.525 108.800 -0.162 0.000 2.141 184 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 184 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 184 G C -0.030 174.803 174.900 -0.111 0.000 0.982 184 G CA 0.492 45.504 45.100 -0.146 0.000 0.662 184 G HN 0.987 nan 8.290 nan 0.000 0.527 185 T N -1.559 112.931 114.554 -0.107 0.000 2.908 185 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 185 T C 0.077 174.727 174.700 -0.083 0.000 1.034 185 T CA -0.986 61.067 62.100 -0.077 0.000 1.010 185 T CB 2.275 71.111 68.868 -0.054 0.000 1.068 185 T HN 0.539 nan 8.240 nan 0.000 0.481 186 L N 3.131 124.324 121.223 -0.050 0.000 2.360 186 L HA 0.297 4.637 4.340 -0.000 0.000 0.276 186 L C 1.842 178.680 176.870 -0.053 0.000 1.121 186 L CA -0.723 54.103 54.840 -0.022 0.000 0.845 186 L CB 0.859 42.933 42.059 0.025 0.000 1.143 186 L HN 0.733 nan 8.230 nan 0.000 0.452 187 L N 3.591 124.774 121.223 -0.066 0.000 2.089 187 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 187 L C 2.191 179.016 176.870 -0.076 0.000 1.079 187 L CA 2.198 56.950 54.840 -0.147 0.000 0.758 187 L CB -0.346 41.638 42.059 -0.126 0.000 0.891 187 L HN 0.851 nan 8.230 nan 0.000 0.433 188 G N -0.835 108.002 108.800 0.062 0.000 2.499 188 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 188 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 188 G C 1.229 176.266 174.900 0.230 0.000 1.109 188 G CA 0.958 46.174 45.100 0.193 0.000 0.749 188 G HN 0.501 nan 8.290 nan 0.000 0.568 189 N N 0.516 119.255 118.700 0.065 0.000 2.353 189 N HA 0.131 4.871 4.740 -0.000 0.000 0.185 189 N C 2.163 177.618 175.510 -0.090 0.000 1.098 189 N CA 0.619 53.682 53.050 0.021 0.000 0.872 189 N CB 0.081 38.541 38.487 -0.046 0.000 0.970 189 N HN 0.275 nan 8.380 nan 0.000 0.467 190 A N 0.222 122.892 122.820 -0.250 0.000 2.131 190 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 190 A C 1.450 178.824 177.584 -0.350 0.000 1.158 190 A CA 0.710 52.461 52.037 -0.476 0.000 0.665 190 A CB -0.904 17.377 19.000 -1.198 0.000 0.795 190 A HN 0.173 nan 8.150 nan 0.000 0.460 191 F N -0.126 119.772 119.950 -0.086 0.000 2.408 191 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 191 F C 2.265 178.104 175.800 0.065 0.000 1.090 191 F CA 1.289 59.238 58.000 -0.086 0.000 1.427 191 F CB -0.444 38.465 39.000 -0.153 0.000 1.070 191 F HN 0.199 nan 8.300 nan 0.000 0.549 192 V N -3.123 116.829 119.914 0.063 0.000 3.078 192 V HA -0.105 4.015 4.120 -0.000 0.000 0.265 192 V C 0.733 176.841 176.094 0.022 0.000 1.122 192 V CA 0.516 62.814 62.300 -0.003 0.000 1.141 192 V CB -1.296 30.419 31.823 -0.181 0.000 0.735 192 V HN -0.058 nan 8.190 nan 0.000 0.498 193 F N 1.766 121.854 119.950 0.229 0.000 2.389 193 F HA 0.588 5.115 4.527 -0.000 0.000 0.337 193 F C -1.982 173.994 175.800 0.293 0.000 1.112 193 F CA -3.328 54.821 58.000 0.249 0.000 1.192 193 F CB -0.127 39.004 39.000 0.219 0.000 1.185 193 F HN -0.044 nan 8.300 nan 0.000 0.552 194 P HA 0.012 nan 4.420 nan 0.000 0.258 194 P C -0.776 176.609 177.300 0.141 0.000 1.172 194 P CA 0.824 63.959 63.100 0.060 0.000 0.762 194 P CB -0.051 31.537 31.700 -0.186 0.000 0.764 195 H N 1.226 120.299 119.070 0.005 0.000 3.017 195 H HA 0.555 5.111 4.556 -0.000 0.000 0.346 195 H C -1.430 173.823 175.328 -0.124 0.000 1.286 195 H CA -0.911 55.071 56.048 -0.109 0.000 1.120 195 H CB 1.398 31.048 29.762 -0.187 0.000 1.860 195 H HN 0.359 nan 8.280 nan 0.000 0.542 196 Q N 0.609 120.321 119.800 -0.146 0.000 2.501 196 Q HA 0.565 4.905 4.340 -0.000 0.000 0.288 196 Q C -0.901 175.065 176.000 -0.057 0.000 1.051 196 Q CA -1.036 54.711 55.803 -0.093 0.000 0.788 196 Q CB 3.481 32.149 28.738 -0.116 0.000 1.469 196 Q HN 0.541 nan 8.270 nan 0.000 0.416 197 I N 1.991 122.568 120.570 0.011 0.000 2.406 197 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 197 I C -0.441 175.671 176.117 -0.009 0.000 0.999 197 I CA -0.632 60.672 61.300 0.008 0.000 1.124 197 I CB 1.508 39.571 38.000 0.105 0.000 1.289 197 I HN 0.437 nan 8.210 nan 0.000 0.441 198 I N 5.661 126.212 120.570 -0.032 0.000 2.256 198 I HA 0.118 4.288 4.170 -0.000 0.000 0.294 198 I C 0.016 176.168 176.117 0.059 0.000 1.127 198 I CA -0.118 61.176 61.300 -0.009 0.000 1.247 198 I CB 0.022 37.994 38.000 -0.046 0.000 1.460 198 I HN 0.505 nan 8.210 nan 0.000 0.511 199 N N 6.448 125.189 118.700 0.067 0.000 2.439 199 N HA 0.242 4.982 4.740 -0.000 0.000 0.249 199 N C 0.866 176.433 175.510 0.095 0.000 1.003 199 N CA -0.253 52.857 53.050 0.100 0.000 0.942 199 N CB 1.095 39.630 38.487 0.079 0.000 1.115 199 N HN 0.501 nan 8.380 nan 0.000 0.505 200 L N 2.995 124.299 121.223 0.134 0.000 2.137 200 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 200 L C 2.135 179.042 176.870 0.062 0.000 1.085 200 L CA 1.388 56.289 54.840 0.103 0.000 0.760 200 L CB -0.284 41.851 42.059 0.126 0.000 0.893 200 L HN 0.633 nan 8.230 nan 0.000 0.434 201 R N -1.430 119.104 120.500 0.057 0.000 2.235 201 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 201 R C 1.625 177.935 176.300 0.018 0.000 1.059 201 R CA 1.401 57.518 56.100 0.028 0.000 0.997 201 R CB -0.603 29.709 30.300 0.020 0.000 0.884 201 R HN 0.127 nan 8.270 nan 0.000 0.462 202 T N 0.217 114.787 114.554 0.026 0.000 3.071 202 T HA 0.089 4.439 4.350 -0.000 0.000 0.239 202 T C 0.015 174.723 174.700 0.014 0.000 0.997 202 T CA 0.456 62.567 62.100 0.018 0.000 1.134 202 T CB 0.102 68.984 68.868 0.023 0.000 0.928 202 T HN 0.434 nan 8.240 nan 0.000 0.453 203 N N 0.595 119.304 118.700 0.016 0.000 2.331 203 N HA 0.265 5.005 4.740 -0.000 0.000 0.280 203 N C -0.467 175.041 175.510 -0.003 0.000 1.155 203 N CA -0.634 52.419 53.050 0.004 0.000 0.822 203 N CB 0.812 39.299 38.487 -0.001 0.000 1.619 203 N HN -0.051 nan 8.380 nan 0.000 0.476 204 N N -0.867 117.822 118.700 -0.017 0.000 2.244 204 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 204 N C 0.179 175.642 175.510 -0.077 0.000 1.016 204 N CA 1.242 54.270 53.050 -0.037 0.000 0.866 204 N CB -0.004 38.461 38.487 -0.037 0.000 0.980 204 N HN 0.797 nan 8.380 nan 0.000 0.430 205 C N -2.559 116.685 119.300 -0.093 0.000 3.321 205 C HA 0.871 5.331 4.460 -0.000 0.000 0.329 205 C C -1.369 173.522 174.990 -0.166 0.000 1.394 205 C CA -1.323 57.581 59.018 -0.191 0.000 1.291 205 C CB 1.015 28.578 27.740 -0.295 0.000 1.606 205 C HN 0.102 nan 8.230 nan 0.000 0.463 206 A N 0.530 123.203 122.820 -0.246 0.000 2.386 206 A HA 0.924 5.243 4.320 -0.000 0.000 0.311 206 A C -0.470 177.024 177.584 -0.149 0.000 1.068 206 A CA -0.254 51.681 52.037 -0.170 0.000 0.743 206 A CB 1.366 20.260 19.000 -0.176 0.000 1.258 206 A HN 1.142 nan 8.150 nan 0.000 0.429 207 T N 2.534 117.060 114.554 -0.048 0.000 2.965 207 T HA 0.543 4.893 4.350 -0.000 0.000 0.306 207 T C -1.083 173.586 174.700 -0.053 0.000 0.991 207 T CA -0.102 62.016 62.100 0.030 0.000 1.001 207 T CB 0.388 69.335 68.868 0.131 0.000 0.984 207 T HN 0.401 nan 8.240 nan 0.000 0.446 208 L N 3.103 124.265 121.223 -0.101 0.000 2.356 208 L HA 0.638 4.978 4.340 -0.000 0.000 0.277 208 L C -0.279 176.454 176.870 -0.228 0.000 0.996 208 L CA -0.882 53.853 54.840 -0.176 0.000 0.822 208 L CB 1.939 43.864 42.059 -0.225 0.000 1.256 208 L HN 0.364 nan 8.230 nan 0.000 0.413 209 V N 4.763 124.503 119.914 -0.290 0.000 2.364 209 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 209 V C 0.020 175.844 176.094 -0.451 0.000 1.036 209 V CA -0.423 61.616 62.300 -0.435 0.000 0.880 209 V CB 1.161 32.568 31.823 -0.694 0.000 0.991 209 V HN 0.486 nan 8.190 nan 0.000 0.460 210 L N 8.214 129.165 121.223 -0.453 0.000 2.287 210 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 210 L C -2.299 174.443 176.870 -0.213 0.000 1.022 210 L CA -1.828 52.725 54.840 -0.478 0.000 0.814 210 L CB 1.931 43.465 42.059 -0.876 0.000 1.217 210 L HN 0.392 nan 8.230 nan 0.000 0.420 211 P HA -0.011 nan 4.420 nan 0.000 0.274 211 P C -0.957 176.577 177.300 0.389 0.000 1.237 211 P CA -0.318 62.872 63.100 0.150 0.000 0.793 211 P CB 0.448 32.277 31.700 0.215 0.000 0.977 212 Y N 1.625 122.013 120.300 0.147 0.000 2.544 212 Y HA 0.245 4.795 4.550 -0.000 0.000 0.330 212 Y C -0.530 175.466 175.900 0.161 0.000 1.136 212 Y CA 0.415 58.620 58.100 0.176 0.000 1.417 212 Y CB 0.128 38.599 38.460 0.019 0.000 1.229 212 Y HN 0.017 nan 8.280 nan 0.000 0.532 213 V N 7.447 127.132 119.914 -0.381 0.000 2.540 213 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 213 V C -0.610 175.084 176.094 -0.667 0.000 1.035 213 V CA -0.792 61.256 62.300 -0.420 0.000 0.873 213 V CB 1.641 33.218 31.823 -0.410 0.000 0.992 213 V HN 0.894 nan 8.190 nan 0.000 0.428 214 N N 1.410 119.859 118.700 -0.419 0.000 3.322 214 N HA 0.115 4.855 4.740 -0.000 0.000 0.233 214 N C 0.557 176.002 175.510 -0.107 0.000 1.399 214 N CA 0.207 53.091 53.050 -0.277 0.000 0.894 214 N CB 1.961 40.252 38.487 -0.326 0.000 1.440 214 N HN 0.500 nan 8.380 nan 0.000 0.503 215 S N -0.134 115.536 115.700 -0.051 0.000 2.607 215 S HA 0.264 4.734 4.470 -0.000 0.000 0.224 215 S C 0.620 175.226 174.600 0.010 0.000 0.969 215 S CA 0.192 58.377 58.200 -0.026 0.000 0.927 215 S CB -0.272 62.910 63.200 -0.030 0.000 0.772 215 S HN 0.373 nan 8.310 nan 0.000 0.533 216 L N 0.246 121.497 121.223 0.045 0.000 2.370 216 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 216 L C 0.985 177.948 176.870 0.155 0.000 1.002 216 L CA -0.666 54.225 54.840 0.084 0.000 0.818 216 L CB 1.966 44.079 42.059 0.091 0.000 1.325 216 L HN -0.050 nan 8.230 nan 0.000 0.418 217 S N 1.298 117.069 115.700 0.120 0.000 2.382 217 S HA 0.078 4.548 4.470 -0.000 0.000 0.228 217 S C 0.355 175.013 174.600 0.095 0.000 1.027 217 S CA 1.137 59.412 58.200 0.125 0.000 0.991 217 S CB 0.046 63.276 63.200 0.049 0.000 0.823 217 S HN 0.464 nan 8.310 nan 0.000 0.469 218 I N -0.219 120.385 120.570 0.057 0.000 2.918 218 I HA 0.401 4.571 4.170 -0.000 0.000 0.301 218 I C -2.045 174.086 176.117 0.022 0.000 1.312 218 I CA -0.589 60.681 61.300 -0.050 0.000 1.007 218 I CB 2.331 40.241 38.000 -0.149 0.000 1.281 218 I HN -0.070 nan 8.210 nan 0.000 0.440 219 D N 2.286 122.706 120.400 0.033 0.000 2.664 219 D HA 0.273 4.913 4.640 -0.000 0.000 0.292 219 D C -1.291 175.010 176.300 0.001 0.000 1.214 219 D CA -0.181 53.853 54.000 0.056 0.000 0.932 219 D CB 2.465 43.408 40.800 0.238 0.000 1.420 219 D HN 0.308 nan 8.370 nan 0.000 0.471 220 S N 0.953 116.675 115.700 0.037 0.000 2.429 220 S HA 0.101 4.571 4.470 -0.000 0.000 0.292 220 S C 1.657 176.354 174.600 0.162 0.000 1.183 220 S CA -0.116 58.136 58.200 0.087 0.000 1.088 220 S CB -0.266 63.039 63.200 0.175 0.000 1.018 220 S HN 0.390 nan 8.310 nan 0.000 0.511 221 M N 4.338 124.016 119.600 0.130 0.000 2.229 221 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 221 M C 1.875 178.260 176.300 0.141 0.000 1.063 221 M CA 1.182 56.563 55.300 0.136 0.000 1.114 221 M CB -0.274 32.395 32.600 0.115 0.000 1.387 221 M HN 0.588 nan 8.290 nan 0.000 0.420 222 V N 0.511 120.513 119.914 0.146 0.000 2.515 222 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 222 V C 2.010 178.308 176.094 0.339 0.000 1.058 222 V CA 1.656 64.090 62.300 0.223 0.000 1.064 222 V CB -0.568 31.395 31.823 0.233 0.000 0.675 222 V HN 0.457 nan 8.190 nan 0.000 0.461 223 K N -1.401 119.175 120.400 0.294 0.000 2.356 223 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 223 K C 0.736 177.540 176.600 0.340 0.000 1.037 223 K CA 0.267 56.749 56.287 0.325 0.000 1.014 223 K CB 0.208 32.848 32.500 0.234 0.000 0.815 223 K HN 0.541 nan 8.250 nan 0.000 0.507 224 H N 0.858 120.028 119.070 0.166 0.000 2.840 224 H HA 0.219 4.775 4.556 -0.000 0.000 0.340 224 H C -1.231 174.166 175.328 0.114 0.000 1.004 224 H CA -0.791 55.330 56.048 0.121 0.000 1.288 224 H CB 1.039 30.858 29.762 0.096 0.000 1.607 224 H HN -0.075 nan 8.280 nan 0.000 0.522 225 N N 3.757 122.440 118.700 -0.028 0.000 2.472 225 N HA 0.031 4.771 4.740 -0.000 0.000 0.277 225 N C 0.515 175.801 175.510 -0.373 0.000 1.081 225 N CA -0.311 52.667 53.050 -0.120 0.000 0.973 225 N CB 1.180 39.681 38.487 0.024 0.000 1.105 225 N HN 0.694 nan 8.380 nan 0.000 0.470 226 N N 0.733 119.250 118.700 -0.304 0.000 2.336 226 N HA -0.004 4.736 4.740 -0.000 0.000 0.177 226 N C -0.177 175.101 175.510 -0.388 0.000 1.018 226 N CA 0.796 53.605 53.050 -0.402 0.000 0.878 226 N CB 0.307 38.594 38.487 -0.334 0.000 0.997 226 N HN 0.516 nan 8.380 nan 0.000 0.433 227 W N 0.337 121.572 121.300 -0.109 0.000 2.761 227 W HA 0.611 5.271 4.660 -0.000 0.000 0.340 227 W C 0.078 176.545 176.519 -0.086 0.000 1.072 227 W CA -0.845 56.442 57.345 -0.097 0.000 1.215 227 W CB 1.832 31.237 29.460 -0.091 0.000 1.420 227 W HN -0.160 nan 8.180 nan 0.000 0.519 228 G N 3.250 112.186 108.800 0.226 0.000 2.470 228 G HA2 0.641 4.601 3.960 -0.000 0.000 0.320 228 G HA3 0.641 4.601 3.960 -0.000 0.000 0.320 228 G C -1.394 173.626 174.900 0.199 0.000 1.245 228 G CA -0.680 44.516 45.100 0.159 0.000 0.935 228 G HN 0.294 nan 8.290 nan 0.000 0.476 229 I N 2.077 122.800 120.570 0.256 0.000 2.307 229 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 229 I C 0.405 176.779 176.117 0.428 0.000 1.021 229 I CA -1.050 60.407 61.300 0.261 0.000 1.224 229 I CB 0.911 39.025 38.000 0.190 0.000 1.376 229 I HN 0.497 nan 8.210 nan 0.000 0.470 230 A N 8.253 131.304 122.820 0.385 0.000 2.287 230 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 230 A C -0.411 177.442 177.584 0.447 0.000 1.220 230 A CA -0.475 51.861 52.037 0.499 0.000 0.835 230 A CB 0.713 19.966 19.000 0.422 0.000 1.180 230 A HN 0.634 nan 8.150 nan 0.000 0.500 231 I N 3.567 124.430 120.570 0.489 0.000 2.354 231 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 231 I C -1.189 175.127 176.117 0.331 0.000 1.007 231 I CA -0.336 61.178 61.300 0.357 0.000 1.167 231 I CB 1.292 39.515 38.000 0.373 0.000 1.320 231 I HN 0.470 nan 8.210 nan 0.000 0.458 232 L N 8.497 129.813 121.223 0.155 0.000 2.365 232 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 232 L C -2.444 174.432 176.870 0.010 0.000 1.000 232 L CA -1.672 53.181 54.840 0.023 0.000 0.819 232 L CB 1.614 43.600 42.059 -0.122 0.000 1.284 232 L HN 0.298 nan 8.230 nan 0.000 0.418 233 P HA 0.172 nan 4.420 nan 0.000 0.273 233 P C 0.628 177.995 177.300 0.111 0.000 1.319 233 P CA -0.009 63.113 63.100 0.037 0.000 0.885 233 P CB 0.394 32.183 31.700 0.148 0.000 1.015 234 L N 1.815 123.117 121.223 0.132 0.000 2.109 234 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 234 L C 1.180 178.149 176.870 0.166 0.000 1.086 234 L CA 1.088 56.026 54.840 0.165 0.000 0.760 234 L CB -0.280 41.905 42.059 0.210 0.000 0.910 234 L HN 0.290 nan 8.230 nan 0.000 0.437 235 A N -0.213 122.728 122.820 0.202 0.000 2.359 235 A HA 0.638 4.958 4.320 -0.000 0.000 0.303 235 A C -2.549 175.216 177.584 0.303 0.000 1.066 235 A CA -1.440 50.721 52.037 0.208 0.000 0.730 235 A CB 0.757 19.867 19.000 0.183 0.000 1.211 235 A HN -0.186 nan 8.150 nan 0.000 0.439 236 P HA 0.198 nan 4.420 nan 0.000 0.269 236 P C -0.095 177.340 177.300 0.226 0.000 1.209 236 P CA -0.258 63.020 63.100 0.297 0.000 0.776 236 P CB 0.462 32.272 31.700 0.183 0.000 0.876 237 L N 3.552 124.848 121.223 0.122 0.000 2.490 237 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 237 L C 0.112 176.921 176.870 -0.102 0.000 1.201 237 L CA 1.077 55.738 54.840 -0.299 0.000 0.869 237 L CB -0.616 40.890 42.059 -0.921 0.000 1.123 237 L HN 0.367 nan 8.230 nan 0.000 0.484 238 N N 4.017 122.687 118.700 -0.050 0.000 2.308 238 N HA 0.418 5.158 4.740 -0.000 0.000 0.283 238 N C -2.025 173.535 175.510 0.083 0.000 1.105 238 N CA -0.393 52.669 53.050 0.019 0.000 0.840 238 N CB 2.042 40.547 38.487 0.030 0.000 1.633 238 N HN 0.440 nan 8.380 nan 0.000 0.476 239 F N 2.065 121.924 119.950 -0.151 0.000 2.574 239 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 239 F C 0.829 176.520 175.800 -0.181 0.000 1.130 239 F CA 0.258 58.090 58.000 -0.280 0.000 0.936 239 F CB 0.983 39.671 39.000 -0.521 0.000 1.219 239 F HN 0.753 nan 8.300 nan 0.000 0.445 240 A N 3.524 125.791 122.820 -0.922 0.000 4.529 240 A HA -0.392 3.928 4.320 -0.000 0.000 0.369 240 A C 1.485 178.806 177.584 -0.438 0.000 1.648 240 A CA 2.839 54.385 52.037 -0.819 0.000 0.786 240 A CB -1.960 16.182 19.000 -1.431 0.000 1.518 240 A HN 1.584 nan 8.150 nan 0.000 0.515 241 S N -1.161 114.279 115.700 -0.433 0.000 2.760 241 S HA 0.226 4.696 4.470 -0.000 0.000 0.263 241 S C -0.700 173.803 174.600 -0.161 0.000 1.007 241 S CA 0.489 58.555 58.200 -0.222 0.000 1.358 241 S CB 0.027 63.125 63.200 -0.169 0.000 1.228 241 S HN 0.589 nan 8.310 nan 0.000 0.684 242 E N 2.338 122.427 120.200 -0.184 0.000 2.351 242 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 242 E C 1.213 177.802 176.600 -0.018 0.000 1.031 242 E CA 0.183 56.549 56.400 -0.058 0.000 0.911 242 E CB 1.000 30.727 29.700 0.044 0.000 0.986 242 E HN 0.447 nan 8.360 nan 0.000 0.446 243 S N 1.759 117.453 115.700 -0.011 0.000 2.419 243 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 243 S C 0.924 175.534 174.600 0.017 0.000 1.016 243 S CA 0.691 58.891 58.200 0.000 0.000 0.974 243 S CB -0.051 63.148 63.200 -0.000 0.000 0.786 243 S HN 0.345 nan 8.310 nan 0.000 0.492 244 S N 1.900 117.617 115.700 0.028 0.000 2.158 244 S HA 0.599 5.069 4.470 -0.000 0.000 0.160 244 S C -2.829 171.801 174.600 0.050 0.000 1.693 244 S CA -1.341 56.881 58.200 0.037 0.000 1.251 244 S CB 0.722 63.944 63.200 0.036 0.000 1.153 244 S HN 0.215 nan 8.310 nan 0.000 0.439 245 P HA 0.547 nan 4.420 nan 0.000 0.276 245 P C -0.551 176.761 177.300 0.019 0.000 1.252 245 P CA -0.206 62.932 63.100 0.064 0.000 0.802 245 P CB 0.585 32.340 31.700 0.092 0.000 1.035 246 E N 1.349 121.555 120.200 0.010 0.000 2.321 246 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 246 E C -1.545 175.043 176.600 -0.021 0.000 0.902 246 E CA -0.668 55.738 56.400 0.009 0.000 0.758 246 E CB 1.528 31.255 29.700 0.046 0.000 1.213 246 E HN 0.500 nan 8.360 nan 0.000 0.426 247 I N 0.226 120.789 120.570 -0.013 0.000 2.686 247 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 247 I C -2.721 173.452 176.117 0.092 0.000 1.114 247 I CA -2.744 58.549 61.300 -0.012 0.000 1.038 247 I CB 2.521 40.465 38.000 -0.094 0.000 1.238 247 I HN 0.124 nan 8.210 nan 0.000 0.420 248 P HA 0.413 nan 4.420 nan 0.000 0.275 248 P C -0.831 176.469 177.300 -0.001 0.000 1.228 248 P CA -0.029 63.086 63.100 0.025 0.000 0.786 248 P CB 1.020 32.713 31.700 -0.011 0.000 0.927 249 I N 1.711 122.232 120.570 -0.083 0.000 2.411 249 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 249 I C 0.043 176.039 176.117 -0.201 0.000 1.012 249 I CA -0.266 60.925 61.300 -0.183 0.000 1.119 249 I CB 1.495 39.266 38.000 -0.382 0.000 1.261 249 I HN 0.093 nan 8.210 nan 0.000 0.448 250 T N 6.971 121.418 114.554 -0.178 0.000 2.795 250 T HA 0.444 4.794 4.350 -0.000 0.000 0.282 250 T C -0.444 174.110 174.700 -0.243 0.000 0.980 250 T CA -0.320 61.674 62.100 -0.177 0.000 1.012 250 T CB 1.470 70.264 68.868 -0.124 0.000 0.936 250 T HN 0.236 nan 8.240 nan 0.000 0.457 251 L N 4.229 125.277 121.223 -0.291 0.000 2.276 251 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 251 L C -0.197 176.521 176.870 -0.254 0.000 1.024 251 L CA 0.051 54.667 54.840 -0.373 0.000 0.826 251 L CB 0.935 42.589 42.059 -0.676 0.000 1.211 251 L HN 0.573 nan 8.230 nan 0.000 0.422 252 T N 6.479 120.934 114.554 -0.164 0.000 2.758 252 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 252 T C -0.215 174.507 174.700 0.036 0.000 0.981 252 T CA -0.118 61.951 62.100 -0.053 0.000 0.965 252 T CB 0.609 69.437 68.868 -0.067 0.000 0.927 252 T HN 0.354 nan 8.240 nan 0.000 0.448 253 I N 2.309 122.933 120.570 0.089 0.000 2.509 253 I HA 0.682 4.852 4.170 -0.000 0.000 0.293 253 I C -0.150 176.072 176.117 0.176 0.000 1.020 253 I CA -1.222 60.144 61.300 0.110 0.000 1.088 253 I CB 1.921 39.893 38.000 -0.046 0.000 1.267 253 I HN 0.620 nan 8.210 nan 0.000 0.430 254 A N 7.496 130.361 122.820 0.074 0.000 2.291 254 A HA 0.767 5.087 4.320 -0.000 0.000 0.311 254 A C -2.646 174.833 177.584 -0.174 0.000 1.224 254 A CA -1.715 50.203 52.037 -0.199 0.000 0.821 254 A CB 0.508 19.042 19.000 -0.777 0.000 1.172 254 A HN 0.326 nan 8.150 nan 0.000 0.494 255 P HA 0.233 nan 4.420 nan 0.000 0.267 255 P C -0.555 176.552 177.300 -0.322 0.000 1.200 255 P CA 0.561 63.453 63.100 -0.347 0.000 0.772 255 P CB 0.404 31.869 31.700 -0.391 0.000 0.855 256 M N 1.370 120.724 119.600 -0.409 0.000 2.446 256 M HA 0.231 4.711 4.480 -0.000 0.000 0.294 256 M C -0.171 175.893 176.300 -0.393 0.000 1.158 256 M CA -0.538 54.560 55.300 -0.335 0.000 0.899 256 M CB 1.909 34.309 32.600 -0.333 0.000 1.687 256 M HN 0.338 nan 8.290 nan 0.000 0.455 257 C N 1.383 120.432 119.300 -0.419 0.000 4.165 257 C HA -0.154 4.306 4.460 -0.000 0.000 0.299 257 C C 0.932 175.349 174.990 -0.955 0.000 1.445 257 C CA 0.105 58.560 59.018 -0.939 0.000 2.029 257 C CB -3.610 23.610 27.740 -0.867 0.000 1.288 257 C HN 0.993 nan 8.230 nan 0.000 0.752 258 C N 0.850 119.867 119.300 -0.473 0.000 2.527 258 C HA 0.759 5.219 4.460 -0.000 0.000 0.396 258 C C 0.189 175.009 174.990 -0.284 0.000 1.289 258 C CA -0.225 58.562 59.018 -0.385 0.000 2.047 258 C CB 0.698 28.326 27.740 -0.186 0.000 2.568 258 C HN 0.794 nan 8.230 nan 0.000 0.573 259 E N 2.099 121.973 120.200 -0.543 0.000 2.383 259 E HA 0.712 5.062 4.350 -0.000 0.000 0.275 259 E C -1.936 174.191 176.600 -0.789 0.000 0.918 259 E CA -0.609 55.548 56.400 -0.404 0.000 0.764 259 E CB 1.647 31.316 29.700 -0.051 0.000 1.252 259 E HN 0.653 nan 8.360 nan 0.000 0.449 260 F N 0.872 120.683 119.950 -0.232 0.000 2.551 260 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 260 F C -0.179 175.449 175.800 -0.287 0.000 1.089 260 F CA -0.693 57.077 58.000 -0.383 0.000 0.915 260 F CB 2.360 40.852 39.000 -0.846 0.000 1.186 260 F HN 0.462 nan 8.300 nan 0.000 0.456 261 N N -0.647 118.084 118.700 0.051 0.000 2.405 261 N HA 0.636 5.376 4.740 -0.000 0.000 0.285 261 N C -0.403 175.275 175.510 0.279 0.000 1.262 261 N CA -0.363 52.772 53.050 0.141 0.000 0.773 261 N CB 2.045 40.563 38.487 0.053 0.000 1.490 261 N HN 0.931 nan 8.380 nan 0.000 0.486 262 G N 0.620 109.590 108.800 0.284 0.000 2.385 262 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.294 262 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.294 262 G C -0.694 174.374 174.900 0.281 0.000 1.070 262 G CA -0.302 44.983 45.100 0.309 0.000 1.172 262 G HN 0.416 nan 8.290 nan 0.000 0.516 263 L N 0.472 121.816 121.223 0.200 0.000 2.410 263 L HA 0.808 5.148 4.340 -0.000 0.000 0.273 263 L C 0.751 177.634 176.870 0.021 0.000 1.152 263 L CA 0.244 55.073 54.840 -0.018 0.000 0.855 263 L CB 0.382 42.383 42.059 -0.096 0.000 1.129 263 L HN 0.736 nan 8.230 nan 0.000 0.463 264 R N 2.262 122.776 120.500 0.024 0.000 3.317 264 R HA 0.504 4.844 4.340 -0.000 0.000 0.259 264 R C -0.826 175.539 176.300 0.109 0.000 1.143 264 R CA -0.897 55.234 56.100 0.052 0.000 0.969 264 R CB -0.045 30.279 30.300 0.040 0.000 1.465 264 R HN 0.588 nan 8.270 nan 0.000 0.430 265 N N 0.980 119.717 118.700 0.061 0.000 2.399 265 N HA 0.058 4.798 4.740 -0.000 0.000 0.250 265 N C -0.225 175.197 175.510 -0.147 0.000 1.272 265 N CA -0.377 52.692 53.050 0.032 0.000 0.928 265 N CB 0.822 39.304 38.487 -0.008 0.000 1.158 265 N HN 0.503 nan 8.380 nan 0.000 0.463 266 I N 0.391 120.687 120.570 -0.456 0.000 2.556 266 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 266 I C 0.053 175.987 176.117 -0.304 0.000 1.114 266 I CA 0.051 60.940 61.300 -0.685 0.000 1.418 266 I CB 0.408 37.778 38.000 -1.050 0.000 1.394 266 I HN 0.465 nan 8.210 nan 0.000 0.552 267 T N 8.711 123.163 114.554 -0.171 0.000 2.799 267 T HA 0.246 4.596 4.350 -0.000 0.000 0.296 267 T C 0.049 174.612 174.700 -0.230 0.000 0.947 267 T CA -0.028 62.026 62.100 -0.077 0.000 1.141 267 T CB -0.053 68.901 68.868 0.144 0.000 0.891 267 T HN 0.339 nan 8.240 nan 0.000 0.533 268 L N 7.080 128.183 121.223 -0.199 0.000 2.335 268 L HA 0.342 4.682 4.340 -0.000 0.000 0.268 268 L C -1.778 174.990 176.870 -0.170 0.000 1.037 268 L CA -1.859 52.840 54.840 -0.235 0.000 0.895 268 L CB 0.522 42.476 42.059 -0.175 0.000 1.266 268 L HN 0.434 nan 8.230 nan 0.000 0.439 269 P HA 0.165 nan 4.420 nan 0.000 0.278 269 P C -0.522 176.754 177.300 -0.039 0.000 1.238 269 P CA -0.681 62.380 63.100 -0.066 0.000 0.794 269 P CB 0.827 32.572 31.700 0.075 0.000 0.955 270 R N 2.808 123.288 120.500 -0.033 0.000 2.441 270 R HA 0.164 4.504 4.340 -0.000 0.000 0.300 270 R C 0.206 176.556 176.300 0.084 0.000 1.284 270 R CA -0.094 56.006 56.100 -0.000 0.000 1.069 270 R CB -0.837 29.449 30.300 -0.024 0.000 1.087 270 R HN 0.524 nan 8.270 nan 0.000 0.519 271 L N 2.768 124.041 121.223 0.083 0.000 2.629 271 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 271 L C 0.224 177.134 176.870 0.067 0.000 1.151 271 L CA 0.312 55.223 54.840 0.118 0.000 0.924 271 L CB 0.073 42.192 42.059 0.099 0.000 1.137 271 L HN 0.636 nan 8.230 nan 0.000 0.457 272 Q N 0.000 119.826 119.800 0.043 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 272 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481