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 2dw7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 5.595 125.504 119.914 -0.008 0.000 2.407 3 V HA 0.759 4.844 4.120 -0.058 0.000 0.291 3 V C 0.125 176.211 176.094 -0.012 0.000 1.018 3 V CA -0.541 61.752 62.300 -0.012 0.000 0.842 3 V CB 1.368 33.181 31.823 -0.017 0.000 0.996 3 V HN 0.871 nan 8.190 nan 0.000 0.426 4 R N 3.907 124.400 120.500 -0.011 0.000 2.604 4 R HA 0.591 4.896 4.340 -0.058 0.000 0.270 4 R C -1.613 174.682 176.300 -0.010 0.000 1.052 4 R CA -0.784 55.310 56.100 -0.010 0.000 0.902 4 R CB 2.078 32.374 30.300 -0.006 0.000 1.233 4 R HN 0.686 nan 8.270 nan 0.000 0.455 5 I N 4.660 125.224 120.570 -0.009 0.000 2.322 5 I HA 0.083 4.218 4.170 -0.058 0.000 0.292 5 I C 1.160 177.275 176.117 -0.003 0.000 1.060 5 I CA -0.266 61.029 61.300 -0.008 0.000 1.309 5 I CB 1.590 39.586 38.000 -0.007 0.000 1.415 5 I HN 0.477 nan 8.210 nan 0.000 0.492 6 V N 4.382 124.294 119.914 -0.003 0.000 2.788 6 V HA -0.017 4.068 4.120 -0.058 0.000 0.251 6 V C 0.398 176.494 176.094 0.004 0.000 1.068 6 V CA 1.407 63.708 62.300 0.001 0.000 1.090 6 V CB -0.469 31.356 31.823 0.003 0.000 0.710 6 V HN 0.794 nan 8.190 nan 0.000 0.467 7 D N -2.181 118.222 120.400 0.004 0.000 2.623 7 D HA 0.402 5.007 4.640 -0.058 0.000 0.241 7 D C -1.512 174.796 176.300 0.012 0.000 1.241 7 D CA -0.192 53.814 54.000 0.010 0.000 0.788 7 D CB 2.586 43.394 40.800 0.013 0.000 1.413 7 D HN -0.203 nan 8.370 nan 0.000 0.429 8 V N 2.932 122.858 119.914 0.020 0.000 2.439 8 V HA 0.469 4.554 4.120 -0.058 0.000 0.277 8 V C 0.009 176.124 176.094 0.035 0.000 1.008 8 V CA -0.649 61.668 62.300 0.028 0.000 0.846 8 V CB 1.148 32.991 31.823 0.035 0.000 1.031 8 V HN 0.377 nan 8.190 nan 0.000 0.441 9 R N 2.768 123.293 120.500 0.042 0.000 2.536 9 R HA 0.762 5.067 4.340 -0.058 0.000 0.279 9 R C -0.447 175.886 176.300 0.056 0.000 1.001 9 R CA -0.620 55.508 56.100 0.047 0.000 1.027 9 R CB 2.012 32.344 30.300 0.053 0.000 1.096 9 R HN 0.665 nan 8.270 nan 0.000 0.502 10 E N 2.198 122.423 120.200 0.043 0.000 2.390 10 E HA 0.383 4.697 4.350 -0.058 0.000 0.277 10 E C -1.776 174.837 176.600 0.021 0.000 0.939 10 E CA -0.909 55.513 56.400 0.037 0.000 0.769 10 E CB 2.248 31.968 29.700 0.032 0.000 1.251 10 E HN 0.408 nan 8.360 nan 0.000 0.450 11 I N 1.452 122.027 120.570 0.007 0.000 2.627 11 I HA 0.277 4.412 4.170 -0.058 0.000 0.288 11 I C -1.258 174.838 176.117 -0.036 0.000 1.202 11 I CA 0.028 61.323 61.300 -0.008 0.000 1.050 11 I CB 2.086 40.084 38.000 -0.003 0.000 1.264 11 I HN 0.377 nan 8.210 nan 0.000 0.429 12 T N 6.979 121.512 114.554 -0.034 0.000 2.761 12 T HA 0.388 4.703 4.350 -0.058 0.000 0.296 12 T C -0.245 174.417 174.700 -0.062 0.000 0.934 12 T CA -0.474 61.595 62.100 -0.051 0.000 1.091 12 T CB 0.221 69.071 68.868 -0.029 0.000 0.896 12 T HN 0.301 nan 8.240 nan 0.000 0.515 13 K N 4.841 125.169 120.400 -0.118 0.000 2.244 13 K HA 0.408 4.693 4.320 -0.058 0.000 0.260 13 K C -2.643 173.905 176.600 -0.087 0.000 0.951 13 K CA -2.554 53.667 56.287 -0.110 0.000 0.826 13 K CB 2.049 34.418 32.500 -0.219 0.000 1.108 13 K HN 0.322 nan 8.250 nan 0.000 0.433 14 P HA 0.334 nan 4.420 nan 0.000 0.293 14 P C -0.174 177.156 177.300 0.050 0.000 1.300 14 P CA -0.480 62.630 63.100 0.017 0.000 0.792 14 P CB 0.341 32.061 31.700 0.033 0.000 0.925 15 I N 0.520 121.125 120.570 0.058 0.000 2.976 15 I HA 0.326 4.461 4.170 -0.058 0.000 0.328 15 I C -0.204 176.033 176.117 0.200 0.000 1.396 15 I CA -0.681 60.703 61.300 0.140 0.000 0.869 15 I CB 0.514 38.586 38.000 0.121 0.000 2.156 15 I HN 0.085 nan 8.210 nan 0.000 0.595 16 S N 1.380 117.174 115.700 0.156 0.000 2.501 16 S HA 0.889 5.324 4.470 -0.058 0.000 0.301 16 S C -0.040 174.647 174.600 0.145 0.000 1.096 16 S CA -0.344 57.965 58.200 0.182 0.000 1.063 16 S CB 2.113 65.398 63.200 0.141 0.000 1.042 16 S HN 0.615 nan 8.310 nan 0.000 0.494 17 S N 0.701 116.498 115.700 0.162 0.000 2.794 17 S HA 0.680 5.115 4.470 -0.058 0.000 0.299 17 S C -2.952 171.732 174.600 0.140 0.000 1.179 17 S CA -1.411 56.866 58.200 0.129 0.000 0.838 17 S CB 0.687 63.939 63.200 0.087 0.000 1.206 17 S HN 0.402 nan 8.310 nan 0.000 0.523 18 P HA 0.338 nan 4.420 nan 0.000 0.249 18 P C 0.089 177.401 177.300 0.020 0.000 1.229 18 P CA -0.161 62.917 63.100 -0.035 0.000 0.788 18 P CB -0.130 31.367 31.700 -0.339 0.000 1.072 19 I N 0.600 121.267 120.570 0.163 0.000 2.993 19 I HA -0.128 4.007 4.170 -0.058 0.000 0.301 19 I C 0.996 177.264 176.117 0.252 0.000 1.229 19 I CA 0.885 62.259 61.300 0.123 0.000 1.435 19 I CB 0.224 37.989 38.000 -0.391 0.000 1.328 19 I HN -0.014 nan 8.210 nan 0.000 0.584 20 R N 4.510 125.264 120.500 0.423 0.000 2.604 20 R HA 0.350 4.655 4.340 -0.058 0.000 0.270 20 R C -1.518 175.211 176.300 0.714 0.000 1.052 20 R CA -0.697 55.725 56.100 0.538 0.000 0.902 20 R CB 1.478 31.995 30.300 0.362 0.000 1.233 20 R HN 0.807 nan 8.270 nan 0.000 0.455 21 N N 1.872 120.948 118.700 0.626 0.000 3.002 21 N HA 0.418 5.123 4.740 -0.058 0.000 0.331 21 N C 0.363 176.102 175.510 0.382 0.000 1.384 21 N CA -0.347 53.009 53.050 0.509 0.000 0.780 21 N CB 0.956 39.706 38.487 0.438 0.000 1.492 21 N HN 0.479 nan 8.380 nan 0.000 0.608 22 A N -1.645 121.354 122.820 0.298 0.000 2.067 22 A HA -0.071 4.214 4.320 -0.058 0.000 0.219 22 A C 1.359 179.026 177.584 0.137 0.000 1.158 22 A CA 1.025 53.165 52.037 0.171 0.000 0.661 22 A CB -1.073 17.987 19.000 0.099 0.000 0.801 22 A HN 0.704 nan 8.150 nan 0.000 0.452 23 Y N -0.821 119.538 120.300 0.098 0.000 2.464 23 Y HA 0.382 4.898 4.550 -0.057 0.000 0.288 23 Y C 0.754 176.707 175.900 0.088 0.000 1.133 23 Y CA 0.623 58.767 58.100 0.073 0.000 1.223 23 Y CB 0.466 38.957 38.460 0.051 0.000 1.187 23 Y HN 0.352 nan 8.280 nan 0.000 0.539 24 I N -2.066 118.704 120.570 0.333 0.000 3.279 24 I HA 0.493 4.628 4.170 -0.058 0.000 0.315 24 I C -1.901 174.386 176.117 0.283 0.000 1.187 24 I CA -1.215 60.224 61.300 0.231 0.000 0.953 24 I CB 2.330 40.398 38.000 0.113 0.000 1.279 24 I HN -0.023 nan 8.210 nan 0.000 0.465 25 D N 0.572 121.099 120.400 0.211 0.000 2.527 25 D HA 0.416 5.021 4.640 -0.058 0.000 0.233 25 D C -0.801 175.652 176.300 0.254 0.000 1.063 25 D CA -0.607 53.587 54.000 0.323 0.000 0.880 25 D CB 1.527 42.450 40.800 0.206 0.000 1.457 25 D HN 0.449 nan 8.370 nan 0.000 0.475 26 F N 0.725 120.722 119.950 0.079 0.000 2.701 26 F HA 0.209 4.700 4.527 -0.059 0.000 0.295 26 F C 2.079 177.915 175.800 0.061 0.000 1.165 26 F CA -0.361 57.670 58.000 0.052 0.000 1.399 26 F CB -0.451 38.579 39.000 0.049 0.000 0.996 26 F HN 0.385 nan 8.300 nan 0.000 0.513 27 T N -0.136 114.531 114.554 0.188 0.000 2.685 27 T HA -0.198 4.117 4.350 -0.058 0.000 0.268 27 T C 1.811 176.582 174.700 0.119 0.000 1.034 27 T CA 1.563 63.740 62.100 0.129 0.000 1.149 27 T CB -0.020 68.902 68.868 0.090 0.000 0.860 27 T HN 0.061 nan 8.240 nan 0.000 0.449 28 K N -0.063 120.420 120.400 0.138 0.000 2.478 28 K HA 0.333 4.618 4.320 -0.058 0.000 0.205 28 K C 0.061 176.801 176.600 0.233 0.000 1.033 28 K CA -0.329 56.051 56.287 0.156 0.000 1.091 28 K CB 0.194 32.772 32.500 0.131 0.000 0.844 28 K HN 0.279 nan 8.250 nan 0.000 0.507 29 M N 2.317 121.996 119.600 0.132 0.000 2.251 29 M HA -0.022 4.423 4.480 -0.058 0.000 0.343 29 M C 0.265 176.576 176.300 0.018 0.000 1.245 29 M CA 0.622 55.898 55.300 -0.041 0.000 1.061 29 M CB 0.230 32.776 32.600 -0.090 0.000 1.723 29 M HN 0.323 nan 8.290 nan 0.000 0.449 30 T N 0.789 115.333 114.554 -0.015 0.000 2.804 30 T HA 0.865 5.180 4.350 -0.058 0.000 0.290 30 T C -0.485 174.148 174.700 -0.112 0.000 1.099 30 T CA -0.773 61.316 62.100 -0.019 0.000 1.011 30 T CB 1.805 70.708 68.868 0.059 0.000 1.291 30 T HN 0.748 nan 8.240 nan 0.000 0.523 31 T N -0.396 114.071 114.554 -0.144 0.000 2.885 31 T HA 0.576 4.891 4.350 -0.058 0.000 0.322 31 T C -1.423 173.170 174.700 -0.179 0.000 1.387 31 T CA -0.542 61.447 62.100 -0.186 0.000 1.041 31 T CB 1.701 70.388 68.868 -0.302 0.000 1.287 31 T HN 0.732 nan 8.240 nan 0.000 0.491 32 S N 2.472 118.104 115.700 -0.114 0.000 2.457 32 S HA 0.620 5.054 4.470 -0.058 0.000 0.289 32 S C -0.712 173.853 174.600 -0.058 0.000 1.163 32 S CA -0.580 57.575 58.200 -0.076 0.000 1.078 32 S CB 0.808 63.991 63.200 -0.028 0.000 0.987 32 S HN 0.623 nan 8.310 nan 0.000 0.482 33 L N 6.029 127.211 121.223 -0.068 0.000 2.272 33 L HA 0.620 4.925 4.340 -0.058 0.000 0.289 33 L C -0.879 176.029 176.870 0.063 0.000 1.032 33 L CA -0.130 54.707 54.840 -0.004 0.000 0.810 33 L CB 0.903 42.930 42.059 -0.053 0.000 1.205 33 L HN 0.409 nan 8.230 nan 0.000 0.422 34 V N 4.243 124.229 119.914 0.120 0.000 2.715 34 V HA 0.913 4.998 4.120 -0.058 0.000 0.310 34 V C -0.148 176.065 176.094 0.198 0.000 1.054 34 V CA -0.447 61.928 62.300 0.126 0.000 0.928 34 V CB 1.657 33.535 31.823 0.092 0.000 1.007 34 V HN 0.933 nan 8.190 nan 0.000 0.437 35 A N 3.293 126.202 122.820 0.150 0.000 2.359 35 A HA 0.785 5.070 4.320 -0.058 0.000 0.303 35 A C -1.139 176.452 177.584 0.011 0.000 1.066 35 A CA -0.472 51.629 52.037 0.105 0.000 0.730 35 A CB 1.740 20.854 19.000 0.189 0.000 1.211 35 A HN 0.626 nan 8.150 nan 0.000 0.439 36 V N 3.868 123.747 119.914 -0.057 0.000 2.294 36 V HA 0.251 4.336 4.120 -0.058 0.000 0.272 36 V C -0.101 175.948 176.094 -0.076 0.000 1.027 36 V CA -0.389 61.888 62.300 -0.039 0.000 0.823 36 V CB 1.118 32.928 31.823 -0.020 0.000 1.030 36 V HN 0.638 nan 8.190 nan 0.000 0.457 37 V N 5.390 125.278 119.914 -0.043 0.000 2.432 37 V HA 0.425 4.510 4.120 -0.058 0.000 0.271 37 V C 0.782 176.862 176.094 -0.023 0.000 1.046 37 V CA -0.094 62.185 62.300 -0.036 0.000 0.945 37 V CB 1.358 33.176 31.823 -0.008 0.000 0.992 37 V HN 0.975 nan 8.190 nan 0.000 0.471 38 T N 0.255 114.794 114.554 -0.025 0.000 2.922 38 T HA 0.431 4.746 4.350 -0.058 0.000 0.281 38 T C 0.400 175.097 174.700 -0.006 0.000 1.005 38 T CA -0.234 61.857 62.100 -0.016 0.000 0.982 38 T CB 1.809 70.665 68.868 -0.020 0.000 1.158 38 T HN 0.662 nan 8.240 nan 0.000 0.566 39 D N -0.640 119.757 120.400 -0.004 0.000 2.398 39 D HA 0.127 4.732 4.640 -0.058 0.000 0.210 39 D C 0.351 176.652 176.300 0.002 0.000 1.094 39 D CA -0.275 53.726 54.000 0.001 0.000 0.839 39 D CB -0.469 40.331 40.800 0.001 0.000 0.963 39 D HN 0.348 nan 8.370 nan 0.000 0.506 40 V N 1.103 121.017 119.914 -0.001 0.000 2.614 40 V HA 0.204 4.289 4.120 -0.058 0.000 0.291 40 V C 0.326 176.424 176.094 0.007 0.000 1.049 40 V CA -0.745 61.555 62.300 0.001 0.000 1.038 40 V CB 1.771 33.592 31.823 -0.003 0.000 0.980 40 V HN 0.111 nan 8.190 nan 0.000 0.481 41 V N 6.915 126.834 119.914 0.009 0.000 2.448 41 V HA 0.678 4.763 4.120 -0.058 0.000 0.295 41 V C -0.475 175.628 176.094 0.015 0.000 1.025 41 V CA -0.548 61.761 62.300 0.015 0.000 0.859 41 V CB 1.476 33.308 31.823 0.016 0.000 0.988 41 V HN 0.878 nan 8.190 nan 0.000 0.431 42 R N 5.015 125.526 120.500 0.019 0.000 2.532 42 R HA 0.489 4.794 4.340 -0.058 0.000 0.297 42 R C -0.489 175.825 176.300 0.024 0.000 0.984 42 R CA -0.433 55.678 56.100 0.018 0.000 0.884 42 R CB 1.628 31.938 30.300 0.017 0.000 1.182 42 R HN 0.857 nan 8.270 nan 0.000 0.442 43 E N 0.902 121.115 120.200 0.020 0.000 2.957 43 E HA -0.184 4.131 4.350 -0.058 0.000 0.287 43 E C 0.642 177.258 176.600 0.027 0.000 0.976 43 E CA 1.124 57.538 56.400 0.023 0.000 0.907 43 E CB -1.605 28.110 29.700 0.027 0.000 1.456 43 E HN 1.156 nan 8.360 nan 0.000 0.421 44 G N 0.166 108.981 108.800 0.024 0.000 2.175 44 G HA2 -0.396 3.529 3.960 -0.058 0.000 0.265 44 G HA3 -0.396 3.529 3.960 -0.058 0.000 0.265 44 G C 0.242 175.162 174.900 0.033 0.000 0.979 44 G CA 1.244 46.360 45.100 0.026 0.000 0.663 44 G HN 0.347 nan 8.290 nan 0.000 0.533 45 K N 0.325 120.749 120.400 0.039 0.000 2.324 45 K HA 0.490 4.775 4.320 -0.058 0.000 0.253 45 K C 0.918 177.547 176.600 0.048 0.000 0.932 45 K CA -1.205 55.112 56.287 0.051 0.000 0.799 45 K CB 0.962 33.503 32.500 0.068 0.000 1.154 45 K HN 0.398 nan 8.250 nan 0.000 0.425 46 R N 2.128 122.657 120.500 0.048 0.000 2.537 46 R HA 0.126 4.431 4.340 -0.058 0.000 0.280 46 R C -0.257 176.068 176.300 0.042 0.000 1.058 46 R CA -0.582 55.540 56.100 0.038 0.000 1.057 46 R CB 0.759 31.080 30.300 0.034 0.000 0.973 46 R HN 0.255 nan 8.270 nan 0.000 0.438 47 V N 4.679 124.608 119.914 0.024 0.000 2.488 47 V HA 0.286 4.371 4.120 -0.058 0.000 0.277 47 V C -0.555 175.527 176.094 -0.020 0.000 1.046 47 V CA -0.255 62.054 62.300 0.016 0.000 0.986 47 V CB 1.172 33.000 31.823 0.009 0.000 0.989 47 V HN 0.628 nan 8.190 nan 0.000 0.475 48 V N 6.530 126.409 119.914 -0.057 0.000 2.531 48 V HA 0.685 4.770 4.120 -0.058 0.000 0.301 48 V C 0.671 176.518 176.094 -0.411 0.000 1.034 48 V CA -0.061 62.106 62.300 -0.221 0.000 0.865 48 V CB 1.589 33.257 31.823 -0.258 0.000 0.995 48 V HN 1.061 nan 8.190 nan 0.000 0.424 49 G N 2.964 111.563 108.800 -0.336 0.000 2.377 49 G HA2 0.596 4.521 3.960 -0.058 0.000 0.299 49 G HA3 0.596 4.521 3.960 -0.058 0.000 0.299 49 G C -1.478 173.222 174.900 -0.333 0.000 1.150 49 G CA -0.084 44.887 45.100 -0.214 0.000 0.847 49 G HN 0.464 nan 8.290 nan 0.000 0.501 50 Y N -0.286 120.184 120.300 0.284 0.000 2.570 50 Y HA 0.776 5.297 4.550 -0.049 0.000 0.345 50 Y C 0.681 176.771 175.900 0.316 0.000 1.014 50 Y CA -0.447 57.814 58.100 0.268 0.000 1.063 50 Y CB 2.804 41.426 38.460 0.271 0.000 1.272 50 Y HN 0.912 nan 8.280 nan 0.000 0.477 51 G N 0.675 109.685 108.800 0.349 0.000 2.547 51 G HA2 0.600 4.525 3.960 -0.058 0.000 0.291 51 G HA3 0.600 4.525 3.960 -0.058 0.000 0.291 51 G C -2.152 172.830 174.900 0.136 0.000 1.471 51 G CA -0.866 44.339 45.100 0.174 0.000 0.798 51 G HN 0.663 nan 8.290 nan 0.000 0.504 52 F N -0.747 119.185 119.950 -0.030 0.000 2.693 52 F HA 0.655 5.149 4.527 -0.056 0.000 0.309 52 F C -0.675 175.047 175.800 -0.131 0.000 1.129 52 F CA -1.630 56.302 58.000 -0.113 0.000 0.948 52 F CB 1.268 40.158 39.000 -0.183 0.000 1.315 52 F HN 0.617 nan 8.300 nan 0.000 0.447 53 N N 1.127 119.871 118.700 0.074 0.000 2.508 53 N HA 0.337 5.042 4.740 -0.058 0.000 0.285 53 N C -0.632 174.935 175.510 0.096 0.000 1.144 53 N CA -0.422 52.618 53.050 -0.017 0.000 0.978 53 N CB 1.714 40.169 38.487 -0.054 0.000 1.180 53 N HN 0.701 nan 8.380 nan 0.000 0.484 54 S N 0.782 116.541 115.700 0.099 0.000 2.580 54 S HA -0.012 4.423 4.470 -0.058 0.000 0.266 54 S C 0.715 175.326 174.600 0.018 0.000 1.354 54 S CA -0.734 57.583 58.200 0.195 0.000 1.008 54 S CB 0.019 63.440 63.200 0.369 0.000 0.898 54 S HN 0.799 nan 8.310 nan 0.000 0.555 55 N N 0.115 118.731 118.700 -0.140 0.000 2.399 55 N HA 0.264 4.969 4.740 -0.058 0.000 0.250 55 N C 0.964 176.406 175.510 -0.112 0.000 1.272 55 N CA 0.380 53.189 53.050 -0.400 0.000 0.928 55 N CB 0.392 38.192 38.487 -1.144 0.000 1.158 55 N HN 0.844 nan 8.380 nan 0.000 0.463 56 G N 0.685 109.326 108.800 -0.266 0.000 2.308 56 G HA2 -0.249 3.676 3.960 -0.058 0.000 0.221 56 G HA3 -0.249 3.676 3.960 -0.058 0.000 0.221 56 G C 0.853 175.529 174.900 -0.373 0.000 1.032 56 G CA -0.078 44.851 45.100 -0.285 0.000 0.623 56 G HN 0.581 nan 8.290 nan 0.000 0.506 57 R N -0.107 120.226 120.500 -0.279 0.000 2.397 57 R HA 0.487 4.792 4.340 -0.058 0.000 0.241 57 R C 0.352 176.623 176.300 -0.049 0.000 0.914 57 R CA -0.107 55.891 56.100 -0.170 0.000 1.071 57 R CB -0.431 29.763 30.300 -0.177 0.000 1.116 57 R HN 0.787 nan 8.270 nan 0.000 0.524 58 Y N -0.941 119.276 120.300 -0.138 0.000 2.507 58 Y HA -0.196 4.318 4.550 -0.059 0.000 0.021 58 Y C 1.113 176.945 175.900 -0.113 0.000 1.703 58 Y CA 0.456 58.481 58.100 -0.123 0.000 1.418 58 Y CB -1.230 37.165 38.460 -0.108 0.000 2.064 58 Y HN 0.228 nan 8.280 nan 0.000 0.254 59 G N 0.756 109.607 108.800 0.084 0.000 2.606 59 G HA2 0.440 4.365 3.960 -0.058 0.000 0.252 59 G HA3 0.440 4.365 3.960 -0.058 0.000 0.252 59 G C -0.222 174.685 174.900 0.011 0.000 1.206 59 G CA -0.554 44.550 45.100 0.007 0.000 0.861 59 G HN 0.421 nan 8.290 nan 0.000 0.561 60 Q N 0.937 120.733 119.800 -0.005 0.000 2.217 60 Q HA 0.194 4.499 4.340 -0.058 0.000 0.340 60 Q C 1.671 177.681 176.000 0.016 0.000 0.893 60 Q CA 0.007 55.812 55.803 0.004 0.000 1.142 60 Q CB 0.727 29.464 28.738 -0.001 0.000 1.288 60 Q HN 0.713 nan 8.270 nan 0.000 0.426 61 G N 0.892 109.695 108.800 0.005 0.000 2.491 61 G HA2 -0.300 3.625 3.960 -0.058 0.000 0.218 61 G HA3 -0.300 3.625 3.960 -0.058 0.000 0.218 61 G C 1.267 176.173 174.900 0.010 0.000 1.180 61 G CA 1.123 46.227 45.100 0.007 0.000 0.774 61 G HN 0.518 nan 8.290 nan 0.000 0.562 62 G N 0.876 109.676 108.800 -0.001 0.000 2.514 62 G HA2 -0.226 3.699 3.960 -0.058 0.000 0.217 62 G HA3 -0.226 3.699 3.960 -0.058 0.000 0.217 62 G C 1.851 176.748 174.900 -0.004 0.000 1.198 62 G CA 0.970 46.064 45.100 -0.009 0.000 0.780 62 G HN 0.427 nan 8.290 nan 0.000 0.565 63 L N 0.130 121.368 121.223 0.024 0.000 2.046 63 L HA -0.045 4.260 4.340 -0.058 0.000 0.208 63 L C 2.925 179.866 176.870 0.118 0.000 1.077 63 L CA 0.721 55.595 54.840 0.057 0.000 0.747 63 L CB -0.370 41.790 42.059 0.169 0.000 0.896 63 L HN 0.233 nan 8.230 nan 0.000 0.432 64 I N -0.660 119.999 120.570 0.149 0.000 2.163 64 I HA -0.314 3.821 4.170 -0.058 0.000 0.243 64 I C 2.775 178.943 176.117 0.084 0.000 1.085 64 I CA 1.332 62.734 61.300 0.171 0.000 1.347 64 I CB -0.303 37.758 38.000 0.101 0.000 1.044 64 I HN 0.209 nan 8.210 nan 0.000 0.408 65 R N 0.444 120.962 120.500 0.030 0.000 2.070 65 R HA -0.127 4.178 4.340 -0.058 0.000 0.227 65 R C 2.412 178.688 176.300 -0.040 0.000 1.147 65 R CA 1.217 57.317 56.100 -0.001 0.000 0.924 65 R CB -0.280 30.015 30.300 -0.008 0.000 0.827 65 R HN 0.222 nan 8.270 nan 0.000 0.431 66 E N 0.412 120.571 120.200 -0.068 0.000 2.049 66 E HA -0.217 4.098 4.350 -0.058 0.000 0.198 66 E C 2.041 178.528 176.600 -0.189 0.000 1.007 66 E CA 1.586 57.919 56.400 -0.111 0.000 0.809 66 E CB -0.063 29.570 29.700 -0.110 0.000 0.749 66 E HN 0.292 nan 8.360 nan 0.000 0.450 67 R N -1.694 118.603 120.500 -0.338 0.000 2.221 67 R HA 0.129 4.434 4.340 -0.058 0.000 0.195 67 R C 2.079 177.979 176.300 -0.665 0.000 0.956 67 R CA 0.237 55.976 56.100 -0.602 0.000 1.064 67 R CB 0.210 29.925 30.300 -0.975 0.000 1.049 67 R HN 0.125 nan 8.270 nan 0.000 0.534 68 F N -0.228 119.702 119.950 -0.034 0.000 2.419 68 F HA 0.306 4.797 4.527 -0.059 0.000 0.283 68 F C 2.326 178.108 175.800 -0.030 0.000 1.044 68 F CA 0.366 58.342 58.000 -0.040 0.000 1.376 68 F CB -0.798 38.176 39.000 -0.044 0.000 1.131 68 F HN -0.092 nan 8.300 nan 0.000 0.585 69 A N 0.603 123.504 122.820 0.135 0.000 1.940 69 A HA -0.202 4.083 4.320 -0.058 0.000 0.219 69 A C 2.355 179.960 177.584 0.035 0.000 1.176 69 A CA 2.343 54.425 52.037 0.075 0.000 0.631 69 A CB -1.236 17.796 19.000 0.053 0.000 0.814 69 A HN 0.420 nan 8.150 nan 0.000 0.446 70 S N 0.215 115.917 115.700 0.002 0.000 2.348 70 S HA -0.219 4.216 4.470 -0.058 0.000 0.221 70 S C 1.979 176.572 174.600 -0.012 0.000 1.033 70 S CA 1.254 59.443 58.200 -0.019 0.000 1.010 70 S CB -0.565 62.603 63.200 -0.052 0.000 0.891 70 S HN 0.620 nan 8.310 nan 0.000 0.442 71 R N 0.840 121.332 120.500 -0.013 0.000 2.127 71 R HA 0.072 4.377 4.340 -0.058 0.000 0.238 71 R C 2.259 178.568 176.300 0.014 0.000 1.134 71 R CA 1.596 57.695 56.100 -0.002 0.000 0.975 71 R CB -0.647 29.657 30.300 0.007 0.000 0.865 71 R HN 0.500 nan 8.270 nan 0.000 0.447 72 I N 0.610 121.197 120.570 0.028 0.000 2.141 72 I HA -0.265 3.870 4.170 -0.058 0.000 0.236 72 I C 2.139 178.264 176.117 0.012 0.000 1.071 72 I CA 1.204 62.518 61.300 0.024 0.000 1.345 72 I CB -0.348 37.671 38.000 0.032 0.000 1.066 72 I HN 0.094 nan 8.210 nan 0.000 0.406 73 L N 0.469 121.698 121.223 0.011 0.000 2.197 73 L HA -0.240 4.065 4.340 -0.058 0.000 0.215 73 L C 2.012 178.883 176.870 0.001 0.000 1.095 73 L CA 1.470 56.313 54.840 0.005 0.000 0.764 73 L CB -0.610 41.452 42.059 0.005 0.000 0.897 73 L HN 0.350 nan 8.230 nan 0.000 0.436 74 E N -0.261 119.938 120.200 -0.001 0.000 2.474 74 E HA 0.170 4.485 4.350 -0.058 0.000 0.194 74 E C 0.764 177.363 176.600 -0.002 0.000 1.041 74 E CA -0.068 56.330 56.400 -0.004 0.000 0.874 74 E CB 0.300 29.995 29.700 -0.010 0.000 0.914 74 E HN 0.421 nan 8.360 nan 0.000 0.498 75 A N 1.865 124.685 122.820 0.001 0.000 2.340 75 A HA 0.061 4.346 4.320 -0.058 0.000 0.268 75 A C -0.070 177.515 177.584 0.001 0.000 1.100 75 A CA -0.526 51.513 52.037 0.002 0.000 0.803 75 A CB 0.442 19.445 19.000 0.006 0.000 1.043 75 A HN 0.002 nan 8.150 nan 0.000 0.488 76 D N 3.216 123.617 120.400 0.001 0.000 2.346 76 D HA 0.068 4.673 4.640 -0.058 0.000 0.267 76 D C -0.953 175.347 176.300 -0.001 0.000 1.320 76 D CA -1.622 52.378 54.000 0.000 0.000 0.951 76 D CB 0.607 41.408 40.800 0.001 0.000 1.079 76 D HN 0.228 nan 8.370 nan 0.000 0.509 77 P HA -0.244 nan 4.420 nan 0.000 0.218 77 P C 0.802 178.099 177.300 -0.005 0.000 1.150 77 P CA 1.320 64.418 63.100 -0.004 0.000 0.841 77 P CB 0.247 31.945 31.700 -0.004 0.000 0.784 78 K N -0.333 120.064 120.400 -0.004 0.000 2.439 78 K HA -0.028 4.257 4.320 -0.058 0.000 0.197 78 K C 1.688 178.285 176.600 -0.004 0.000 1.041 78 K CA 0.740 57.024 56.287 -0.005 0.000 0.970 78 K CB -0.073 32.425 32.500 -0.003 0.000 0.773 78 K HN 0.216 nan 8.250 nan 0.000 0.479 79 K N 0.396 120.794 120.400 -0.002 0.000 2.397 79 K HA 0.171 4.456 4.320 -0.058 0.000 0.202 79 K C 0.432 177.032 176.600 -0.001 0.000 1.022 79 K CA 0.062 56.349 56.287 -0.000 0.000 1.141 79 K CB 0.592 33.094 32.500 0.004 0.000 0.857 79 K HN 0.049 nan 8.250 nan 0.000 0.514 80 L N 1.245 122.465 121.223 -0.007 0.000 3.066 80 L HA 0.316 4.621 4.340 -0.058 0.000 0.265 80 L C -0.271 176.583 176.870 -0.026 0.000 1.232 80 L CA -0.115 54.718 54.840 -0.012 0.000 1.031 80 L CB 0.203 42.255 42.059 -0.012 0.000 1.379 80 L HN 0.024 nan 8.230 nan 0.000 0.563 81 L N -0.288 120.921 121.223 -0.023 0.000 2.313 81 L HA 0.449 4.754 4.340 -0.058 0.000 0.268 81 L C 0.079 176.931 176.870 -0.029 0.000 1.010 81 L CA -1.004 53.818 54.840 -0.029 0.000 0.814 81 L CB 1.206 43.252 42.059 -0.022 0.000 1.304 81 L HN 0.140 nan 8.230 nan 0.000 0.441 82 N N -0.402 118.277 118.700 -0.034 0.000 2.285 82 N HA 0.024 4.729 4.740 -0.058 0.000 0.262 82 N C 0.543 176.041 175.510 -0.019 0.000 1.299 82 N CA -0.443 52.589 53.050 -0.030 0.000 0.930 82 N CB 0.293 38.760 38.487 -0.033 0.000 1.157 82 N HN 0.458 nan 8.380 nan 0.000 0.532 83 E N -0.568 119.623 120.200 -0.016 0.000 2.038 83 E HA -0.206 4.109 4.350 -0.058 0.000 0.195 83 E C 1.805 178.399 176.600 -0.010 0.000 1.000 83 E CA 1.919 58.313 56.400 -0.011 0.000 0.803 83 E CB -0.829 28.865 29.700 -0.009 0.000 0.750 83 E HN 0.727 nan 8.360 nan 0.000 0.448 84 A N -0.018 122.796 122.820 -0.010 0.000 2.067 84 A HA 0.030 4.315 4.320 -0.058 0.000 0.219 84 A C 1.873 179.451 177.584 -0.010 0.000 1.158 84 A CA 1.633 53.665 52.037 -0.009 0.000 0.661 84 A CB -0.559 18.436 19.000 -0.008 0.000 0.801 84 A HN 0.370 nan 8.150 nan 0.000 0.452 85 G N -0.038 108.754 108.800 -0.013 0.000 2.153 85 G HA2 -0.347 3.578 3.960 -0.058 0.000 0.252 85 G HA3 -0.347 3.578 3.960 -0.058 0.000 0.252 85 G C 0.230 175.122 174.900 -0.013 0.000 0.994 85 G CA 1.138 46.230 45.100 -0.013 0.000 0.698 85 G HN 0.903 nan 8.290 nan 0.000 0.521 86 D N -1.009 119.382 120.400 -0.014 0.000 2.369 86 D HA 0.295 4.900 4.640 -0.058 0.000 0.211 86 D C 0.676 176.965 176.300 -0.018 0.000 1.077 86 D CA 0.058 54.050 54.000 -0.013 0.000 0.842 86 D CB 0.418 41.212 40.800 -0.010 0.000 0.947 86 D HN 0.281 nan 8.370 nan 0.000 0.509 87 N N -0.270 118.415 118.700 -0.025 0.000 2.823 87 N HA 0.284 4.989 4.740 -0.058 0.000 0.251 87 N C -1.545 173.935 175.510 -0.050 0.000 1.392 87 N CA -0.635 52.394 53.050 -0.036 0.000 0.864 87 N CB 1.518 39.982 38.487 -0.037 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.825 122.008 121.223 -0.068 0.000 2.439 88 L HA 0.213 4.518 4.340 -0.058 0.000 0.269 88 L C 0.372 177.166 176.870 -0.127 0.000 1.179 88 L CA -0.141 54.647 54.840 -0.087 0.000 0.828 88 L CB 0.376 42.376 42.059 -0.097 0.000 1.106 88 L HN 0.468 nan 8.230 nan 0.000 0.467 89 D N 3.832 124.163 120.400 -0.115 0.000 2.412 89 D HA 0.208 4.813 4.640 -0.058 0.000 0.224 89 D C -1.807 174.380 176.300 -0.189 0.000 1.093 89 D CA -2.078 51.839 54.000 -0.138 0.000 0.850 89 D CB 1.847 42.602 40.800 -0.074 0.000 1.046 89 D HN 0.147 nan 8.370 nan 0.000 0.507 90 P HA -0.153 nan 4.420 nan 0.000 0.216 90 P C 0.806 178.025 177.300 -0.136 0.000 1.157 90 P CA 1.079 63.886 63.100 -0.488 0.000 0.880 90 P CB 0.374 31.314 31.700 -1.268 0.000 0.791 91 D N -0.703 119.654 120.400 -0.072 0.000 2.178 91 D HA -0.135 4.470 4.640 -0.058 0.000 0.201 91 D C 1.757 178.133 176.300 0.127 0.000 0.980 91 D CA 1.092 55.128 54.000 0.061 0.000 0.842 91 D CB -0.215 40.593 40.800 0.014 0.000 0.948 91 D HN 0.311 nan 8.370 nan 0.000 0.472 92 K N 0.474 120.905 120.400 0.051 0.000 2.103 92 K HA -0.039 4.245 4.320 -0.058 0.000 0.204 92 K C 2.249 178.895 176.600 0.078 0.000 1.052 92 K CA 0.403 56.726 56.287 0.059 0.000 0.945 92 K CB 0.112 32.621 32.500 0.015 0.000 0.722 92 K HN -0.025 nan 8.250 nan 0.000 0.443 93 V N 0.173 120.121 119.914 0.057 0.000 2.358 93 V HA -0.227 3.858 4.120 -0.058 0.000 0.246 93 V C 1.897 178.061 176.094 0.116 0.000 1.047 93 V CA 1.562 63.896 62.300 0.056 0.000 1.035 93 V CB -0.496 31.334 31.823 0.012 0.000 0.658 93 V HN 0.452 nan 8.190 nan 0.000 0.452 94 W N 0.999 122.298 121.300 -0.002 0.000 2.333 94 W HA -0.224 4.394 4.660 -0.070 0.000 0.316 94 W C 2.542 179.086 176.519 0.041 0.000 1.215 94 W CA 2.427 59.792 57.345 0.033 0.000 1.278 94 W CB -0.410 29.082 29.460 0.054 0.000 1.154 94 W HN 0.186 nan 8.180 nan 0.000 0.486 95 A N 0.441 123.483 122.820 0.370 0.000 1.940 95 A HA -0.136 4.149 4.320 -0.058 0.000 0.219 95 A C 2.034 179.647 177.584 0.048 0.000 1.176 95 A CA 2.617 54.788 52.037 0.224 0.000 0.631 95 A CB -1.538 17.591 19.000 0.216 0.000 0.814 95 A HN 0.423 nan 8.150 nan 0.000 0.446 96 A N 0.545 123.394 122.820 0.048 0.000 1.877 96 A HA -0.153 4.131 4.320 -0.058 0.000 0.216 96 A C 2.257 179.843 177.584 0.004 0.000 1.186 96 A CA 2.016 54.067 52.037 0.023 0.000 0.620 96 A CB -0.669 18.348 19.000 0.028 0.000 0.822 96 A HN 0.852 nan 8.150 nan 0.000 0.443 97 M N -3.138 116.447 119.600 -0.025 0.000 2.595 97 M HA 0.244 4.689 4.480 -0.058 0.000 0.248 97 M C 1.006 177.337 176.300 0.052 0.000 1.119 97 M CA 0.951 56.283 55.300 0.053 0.000 1.079 97 M CB 0.047 32.692 32.600 0.074 0.000 1.472 97 M HN 0.114 nan 8.290 nan 0.000 0.501 98 M N 2.081 121.584 119.600 -0.162 0.000 2.383 98 M HA 0.388 4.833 4.480 -0.058 0.000 0.247 98 M C 0.537 176.807 176.300 -0.050 0.000 1.117 98 M CA -0.407 54.779 55.300 -0.191 0.000 0.995 98 M CB -0.501 31.740 32.600 -0.598 0.000 1.480 98 M HN 0.412 nan 8.290 nan 0.000 0.485 99 I N -0.427 120.134 120.570 -0.014 0.000 2.692 99 I HA 0.130 4.265 4.170 -0.058 0.000 0.284 99 I C 0.183 176.301 176.117 0.002 0.000 1.159 99 I CA -0.004 61.298 61.300 0.002 0.000 1.423 99 I CB 0.223 38.226 38.000 0.004 0.000 1.380 99 I HN 0.286 nan 8.210 nan 0.000 0.580 100 N N 2.187 120.891 118.700 0.005 0.000 2.776 100 N HA -0.165 4.540 4.740 -0.058 0.000 0.250 100 N C -0.808 174.706 175.510 0.007 0.000 1.112 100 N CA 0.917 53.967 53.050 -0.000 0.000 0.733 100 N CB -0.978 37.499 38.487 -0.017 0.000 1.097 100 N HN 0.720 nan 8.380 nan 0.000 0.558 101 E N 0.949 121.165 120.200 0.027 0.000 2.129 101 E HA 0.268 4.583 4.350 -0.058 0.000 0.268 101 E C 0.326 176.953 176.600 0.046 0.000 0.900 101 E CA -0.353 56.079 56.400 0.053 0.000 0.755 101 E CB 1.337 31.093 29.700 0.094 0.000 1.117 101 E HN 0.139 nan 8.360 nan 0.000 0.410 102 K N 3.213 123.635 120.400 0.035 0.000 2.258 102 K HA 0.225 4.510 4.320 -0.058 0.000 0.264 102 K C -1.816 174.800 176.600 0.026 0.000 1.007 102 K CA -1.253 55.050 56.287 0.026 0.000 0.941 102 K CB 0.168 32.675 32.500 0.011 0.000 0.966 102 K HN 0.310 nan 8.250 nan 0.000 0.480 103 P HA 0.026 nan 4.420 nan 0.000 0.271 103 P C 0.289 177.543 177.300 -0.077 0.000 1.233 103 P CA 0.042 63.156 63.100 0.023 0.000 0.789 103 P CB 0.399 32.125 31.700 0.043 0.000 0.951 104 G N -0.175 108.503 108.800 -0.203 0.000 2.796 104 G HA2 0.185 4.110 3.960 -0.058 0.000 0.226 104 G HA3 0.185 4.110 3.960 -0.058 0.000 0.226 104 G C 0.429 175.005 174.900 -0.539 0.000 1.381 104 G CA 0.306 45.186 45.100 -0.366 0.000 0.867 104 G HN 1.273 nan 8.290 nan 0.000 0.552 105 G N -1.351 107.259 108.800 -0.316 0.000 2.338 105 G HA2 -0.112 3.813 3.960 -0.058 0.000 0.296 105 G HA3 -0.112 3.813 3.960 -0.058 0.000 0.296 105 G C 0.247 175.086 174.900 -0.102 0.000 1.040 105 G CA 1.017 46.025 45.100 -0.154 0.000 1.004 105 G HN 1.657 nan 8.290 nan 0.000 0.509 106 H N 0.250 119.443 119.070 0.204 0.000 3.008 106 H HA 0.534 5.056 4.556 -0.058 0.000 0.268 106 H C 0.885 176.355 175.328 0.237 0.000 1.323 106 H CA 0.642 56.869 56.048 0.298 0.000 1.401 106 H CB 0.561 30.567 29.762 0.406 0.000 1.556 106 H HN 0.836 nan 8.280 nan 0.000 0.502 107 G N 0.839 109.741 108.800 0.170 0.000 2.667 107 G HA2 0.299 4.224 3.960 -0.058 0.000 0.294 107 G HA3 0.299 4.224 3.960 -0.058 0.000 0.294 107 G C -0.232 174.615 174.900 -0.088 0.000 1.467 107 G CA -0.524 44.584 45.100 0.012 0.000 0.852 107 G HN 0.279 nan 8.290 nan 0.000 0.521 108 E N -0.881 119.197 120.200 -0.202 0.000 4.277 108 E HA -0.366 3.949 4.350 -0.058 0.000 0.189 108 E C 2.210 178.736 176.600 -0.122 0.000 1.264 108 E CA 3.069 59.390 56.400 -0.132 0.000 2.321 108 E CB -0.846 28.828 29.700 -0.043 0.000 1.841 108 E HN 0.832 nan 8.360 nan 0.000 0.373 109 R N 0.937 121.412 120.500 -0.041 0.000 2.148 109 R HA -0.010 4.295 4.340 -0.058 0.000 0.227 109 R C 2.038 178.163 176.300 -0.292 0.000 1.103 109 R CA 2.007 58.119 56.100 0.021 0.000 0.983 109 R CB -0.458 29.997 30.300 0.257 0.000 0.874 109 R HN 0.369 nan 8.270 nan 0.000 0.451 110 S N 0.593 115.983 115.700 -0.516 0.000 2.423 110 S HA -0.045 4.390 4.470 -0.058 0.000 0.231 110 S C 1.980 176.195 174.600 -0.641 0.000 1.014 110 S CA 0.935 58.455 58.200 -1.133 0.000 0.965 110 S CB -0.200 62.386 63.200 -1.024 0.000 0.785 110 S HN 0.170 nan 8.310 nan 0.000 0.495 111 V N 2.104 121.751 119.914 -0.446 0.000 2.407 111 V HA 0.045 4.130 4.120 -0.058 0.000 0.245 111 V C 3.098 179.066 176.094 -0.210 0.000 1.041 111 V CA 1.335 63.452 62.300 -0.306 0.000 1.040 111 V CB -1.378 30.282 31.823 -0.270 0.000 0.671 111 V HN 0.635 nan 8.190 nan 0.000 0.455 112 A N 0.160 122.864 122.820 -0.194 0.000 1.858 112 A HA -0.148 4.137 4.320 -0.058 0.000 0.216 112 A C 2.381 179.823 177.584 -0.236 0.000 1.190 112 A CA 2.100 54.059 52.037 -0.130 0.000 0.617 112 A CB -0.758 18.252 19.000 0.018 0.000 0.827 112 A HN 0.305 nan 8.150 nan 0.000 0.443 113 V N 0.074 119.717 119.914 -0.451 0.000 2.343 113 V HA -0.174 3.911 4.120 -0.058 0.000 0.247 113 V C 2.808 178.841 176.094 -0.102 0.000 1.051 113 V CA 1.909 63.962 62.300 -0.412 0.000 1.036 113 V CB -1.500 30.061 31.823 -0.437 0.000 0.654 113 V HN 0.628 nan 8.190 nan 0.000 0.451 114 G N -0.969 107.774 108.800 -0.095 0.000 2.440 114 G HA2 -0.323 3.602 3.960 -0.058 0.000 0.218 114 G HA3 -0.323 3.602 3.960 -0.058 0.000 0.218 114 G C 1.796 176.696 174.900 0.000 0.000 1.154 114 G CA 1.602 46.709 45.100 0.011 0.000 0.767 114 G HN 0.449 nan 8.290 nan 0.000 0.552 115 T N 0.155 114.678 114.554 -0.052 0.000 2.904 115 T HA 0.041 4.356 4.350 -0.058 0.000 0.267 115 T C 2.430 177.141 174.700 0.018 0.000 1.059 115 T CA 0.892 62.967 62.100 -0.042 0.000 1.137 115 T CB -0.211 68.629 68.868 -0.046 0.000 0.879 115 T HN 0.265 nan 8.240 nan 0.000 0.467 116 I N 1.240 121.822 120.570 0.021 0.000 2.286 116 I HA -0.096 4.039 4.170 -0.058 0.000 0.245 116 I C 2.569 178.749 176.117 0.105 0.000 1.104 116 I CA 1.559 62.890 61.300 0.052 0.000 1.397 116 I CB -0.393 37.621 38.000 0.024 0.000 1.072 116 I HN 0.382 nan 8.210 nan 0.000 0.417 117 D N 1.207 121.698 120.400 0.151 0.000 2.149 117 D HA -0.276 4.329 4.640 -0.058 0.000 0.198 117 D C 2.244 178.752 176.300 0.347 0.000 0.990 117 D CA 1.503 55.679 54.000 0.294 0.000 0.839 117 D CB -0.008 41.035 40.800 0.404 0.000 0.948 117 D HN 0.302 nan 8.370 nan 0.000 0.460 118 M N 0.465 120.192 119.600 0.211 0.000 2.080 118 M HA -0.195 4.249 4.480 -0.058 0.000 0.260 118 M C 2.287 178.726 176.300 0.233 0.000 1.068 118 M CA 2.050 57.457 55.300 0.179 0.000 1.109 118 M CB -0.108 32.511 32.600 0.032 0.000 1.342 118 M HN 0.090 nan 8.290 nan 0.000 0.405 119 A N -0.497 122.436 122.820 0.189 0.000 1.902 119 A HA -0.113 4.172 4.320 -0.058 0.000 0.217 119 A C 2.032 179.693 177.584 0.128 0.000 1.181 119 A CA 1.798 53.936 52.037 0.169 0.000 0.623 119 A CB -1.116 17.954 19.000 0.118 0.000 0.818 119 A HN 0.435 nan 8.150 nan 0.000 0.443 120 V N -2.110 117.874 119.914 0.116 0.000 2.287 120 V HA -0.305 3.779 4.120 -0.058 0.000 0.248 120 V C 2.273 178.372 176.094 0.008 0.000 1.053 120 V CA 2.000 64.315 62.300 0.025 0.000 1.027 120 V CB -1.050 30.757 31.823 -0.026 0.000 0.646 120 V HN 0.801 nan 8.190 nan 0.000 0.447 121 W N 0.238 121.570 121.300 0.053 0.000 2.402 121 W HA -0.127 4.540 4.660 0.012 0.000 0.286 121 W C 2.343 178.879 176.519 0.028 0.000 1.221 121 W CA 1.503 58.873 57.345 0.041 0.000 1.257 121 W CB -0.440 29.045 29.460 0.042 0.000 1.120 121 W HN 0.316 nan 8.180 nan 0.000 0.551 122 D N -0.106 120.447 120.400 0.256 0.000 2.117 122 D HA -0.190 4.415 4.640 -0.058 0.000 0.197 122 D C 2.189 178.551 176.300 0.103 0.000 0.987 122 D CA 2.102 56.202 54.000 0.166 0.000 0.829 122 D CB -0.438 40.483 40.800 0.202 0.000 0.961 122 D HN -0.006 nan 8.370 nan 0.000 0.460 123 A N -0.069 122.790 122.820 0.064 0.000 1.858 123 A HA -0.112 4.173 4.320 -0.058 0.000 0.216 123 A C 2.587 180.175 177.584 0.008 0.000 1.190 123 A CA 1.758 53.803 52.037 0.013 0.000 0.617 123 A CB -0.982 18.006 19.000 -0.020 0.000 0.827 123 A HN 0.193 nan 8.150 nan 0.000 0.443 124 V N 0.038 119.947 119.914 -0.008 0.000 2.282 124 V HA -0.321 3.764 4.120 -0.058 0.000 0.249 124 V C 3.053 179.158 176.094 0.018 0.000 1.057 124 V CA 2.209 64.490 62.300 -0.032 0.000 1.032 124 V CB -1.326 30.423 31.823 -0.123 0.000 0.645 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 A N -0.520 122.342 122.820 0.070 0.000 1.902 125 A HA -0.224 4.061 4.320 -0.058 0.000 0.217 125 A C 2.295 179.893 177.584 0.023 0.000 1.181 125 A CA 1.928 54.001 52.037 0.059 0.000 0.623 125 A CB -0.416 18.630 19.000 0.076 0.000 0.818 125 A HN 0.563 nan 8.150 nan 0.000 0.443 126 K N -0.433 119.984 120.400 0.027 0.000 2.057 126 K HA -0.008 4.277 4.320 -0.058 0.000 0.207 126 K C 1.724 178.329 176.600 0.009 0.000 1.049 126 K CA 1.455 57.754 56.287 0.019 0.000 0.931 126 K CB -0.334 32.184 32.500 0.030 0.000 0.714 126 K HN 0.515 nan 8.250 nan 0.000 0.440 127 I N 0.823 121.396 120.570 0.005 0.000 2.454 127 I HA -0.223 3.912 4.170 -0.058 0.000 0.254 127 I C 2.124 178.239 176.117 -0.003 0.000 1.156 127 I CA 0.849 62.148 61.300 -0.002 0.000 1.433 127 I CB -0.174 37.819 38.000 -0.012 0.000 1.082 127 I HN 0.135 nan 8.210 nan 0.000 0.432 128 A N 0.203 123.022 122.820 -0.001 0.000 2.218 128 A HA 0.306 4.591 4.320 -0.058 0.000 0.209 128 A C 1.833 179.412 177.584 -0.007 0.000 1.168 128 A CA 0.677 52.712 52.037 -0.003 0.000 0.804 128 A CB -0.486 18.516 19.000 0.003 0.000 0.834 128 A HN 0.514 nan 8.150 nan 0.000 0.482 129 G N -0.321 108.475 108.800 -0.008 0.000 2.198 129 G HA2 -0.268 3.657 3.960 -0.058 0.000 0.260 129 G HA3 -0.268 3.657 3.960 -0.058 0.000 0.260 129 G C 0.058 174.939 174.900 -0.030 0.000 1.025 129 G CA 0.888 45.980 45.100 -0.013 0.000 0.769 129 G HN 0.628 nan 8.290 nan 0.000 0.507 130 K N -0.478 119.897 120.400 -0.042 0.000 2.400 130 K HA 0.556 4.841 4.320 -0.058 0.000 0.246 130 K C -3.017 173.507 176.600 -0.126 0.000 0.995 130 K CA -2.376 53.858 56.287 -0.088 0.000 0.840 130 K CB 2.384 34.832 32.500 -0.087 0.000 1.293 130 K HN -0.096 nan 8.250 nan 0.000 0.445 131 P HA 0.027 nan 4.420 nan 0.000 0.276 131 P C 0.437 177.546 177.300 -0.317 0.000 1.230 131 P CA -0.400 62.506 63.100 -0.323 0.000 0.776 131 P CB 0.585 31.895 31.700 -0.650 0.000 0.888 132 L N 5.102 126.254 121.223 -0.119 0.000 2.021 132 L HA -0.224 4.081 4.340 -0.058 0.000 0.215 132 L C 1.844 178.702 176.870 -0.020 0.000 1.074 132 L CA 2.157 56.990 54.840 -0.012 0.000 0.760 132 L CB -1.616 40.473 42.059 0.050 0.000 0.889 132 L HN 0.445 nan 8.230 nan 0.000 0.433 133 F N -1.149 118.796 119.950 -0.010 0.000 2.216 133 F HA -0.094 4.402 4.527 -0.051 0.000 0.300 133 F C 2.215 178.019 175.800 0.007 0.000 1.085 133 F CA 0.970 58.959 58.000 -0.018 0.000 1.326 133 F CB -0.917 38.070 39.000 -0.021 0.000 1.027 133 F HN -0.053 nan 8.300 nan 0.000 0.497 134 R N 0.883 121.054 120.500 -0.548 0.000 2.073 134 R HA -0.024 4.281 4.340 -0.058 0.000 0.229 134 R C 2.254 178.504 176.300 -0.084 0.000 1.120 134 R CA 1.199 57.124 56.100 -0.291 0.000 0.967 134 R CB -1.321 28.720 30.300 -0.431 0.000 0.862 134 R HN 0.406 nan 8.270 nan 0.000 0.436 135 L N 1.228 122.404 121.223 -0.077 0.000 2.083 135 L HA -0.096 4.209 4.340 -0.058 0.000 0.209 135 L C 2.149 179.083 176.870 0.106 0.000 1.083 135 L CA 1.468 56.327 54.840 0.031 0.000 0.752 135 L CB -0.553 41.545 42.059 0.065 0.000 0.899 135 L HN 0.097 nan 8.230 nan 0.000 0.433 136 L N -0.988 120.294 121.223 0.099 0.000 1.994 136 L HA -0.203 4.102 4.340 -0.058 0.000 0.208 136 L C 2.638 179.606 176.870 0.163 0.000 1.071 136 L CA 1.360 56.275 54.840 0.125 0.000 0.745 136 L CB -0.725 41.338 42.059 0.007 0.000 0.892 136 L HN 0.391 nan 8.230 nan 0.000 0.431 137 A N -0.399 122.487 122.820 0.109 0.000 1.908 137 A HA -0.274 4.011 4.320 -0.058 0.000 0.218 137 A C 2.092 179.759 177.584 0.138 0.000 1.181 137 A CA 1.940 54.046 52.037 0.115 0.000 0.627 137 A CB -0.560 18.507 19.000 0.112 0.000 0.818 137 A HN 0.479 nan 8.150 nan 0.000 0.445 138 E N -0.640 119.625 120.200 0.108 0.000 2.038 138 E HA -0.228 4.087 4.350 -0.058 0.000 0.195 138 E C 2.307 178.970 176.600 0.105 0.000 1.000 138 E CA 1.425 57.878 56.400 0.089 0.000 0.803 138 E CB -0.198 29.538 29.700 0.061 0.000 0.750 138 E HN 0.560 nan 8.360 nan 0.000 0.448 139 R N -0.330 120.254 120.500 0.140 0.000 2.159 139 R HA -0.140 4.165 4.340 -0.058 0.000 0.237 139 R C 1.662 177.985 176.300 0.038 0.000 1.131 139 R CA 1.208 57.374 56.100 0.110 0.000 0.982 139 R CB -0.199 30.205 30.300 0.174 0.000 0.868 139 R HN 0.273 nan 8.270 nan 0.000 0.453 140 H N -1.337 117.764 119.070 0.052 0.000 2.551 140 H HA 0.219 4.739 4.556 -0.061 0.000 0.271 140 H C 0.757 176.108 175.328 0.037 0.000 0.984 140 H CA 0.551 56.625 56.048 0.043 0.000 1.164 140 H CB 0.851 30.640 29.762 0.045 0.000 1.437 140 H HN 0.359 nan 8.280 nan 0.000 0.550 141 G N 1.023 109.898 108.800 0.125 0.000 2.298 141 G HA2 -0.182 3.743 3.960 -0.058 0.000 0.287 141 G HA3 -0.182 3.743 3.960 -0.058 0.000 0.287 141 G C 0.067 175.020 174.900 0.089 0.000 1.075 141 G CA 0.512 45.661 45.100 0.082 0.000 0.960 141 G HN 0.558 nan 8.290 nan 0.000 0.502 142 V N -4.689 115.287 119.914 0.102 0.000 3.181 142 V HA 0.933 5.018 4.120 -0.058 0.000 0.308 142 V C -0.508 175.633 176.094 0.079 0.000 1.214 142 V CA -1.944 60.407 62.300 0.085 0.000 1.053 142 V CB 2.170 34.047 31.823 0.090 0.000 1.069 142 V HN 0.147 nan 8.190 nan 0.000 0.441 143 K N 1.782 122.224 120.400 0.070 0.000 2.213 143 K HA 0.786 5.071 4.320 -0.058 0.000 0.270 143 K C 0.191 176.844 176.600 0.087 0.000 1.002 143 K CA 0.043 56.374 56.287 0.074 0.000 0.868 143 K CB 1.522 34.058 32.500 0.060 0.000 1.093 143 K HN 1.166 nan 8.250 nan 0.000 0.454 144 A N 2.814 125.707 122.820 0.122 0.000 2.366 144 A HA 0.169 4.454 4.320 -0.058 0.000 0.250 144 A C 0.181 177.831 177.584 0.111 0.000 1.099 144 A CA -0.166 51.964 52.037 0.155 0.000 0.794 144 A CB 0.023 19.219 19.000 0.325 0.000 1.056 144 A HN 0.732 nan 8.150 nan 0.000 0.499 145 N N 0.049 118.782 118.700 0.055 0.000 2.609 145 N HA 0.385 5.090 4.740 -0.058 0.000 0.268 145 N C -2.543 172.909 175.510 -0.097 0.000 1.106 145 N CA -1.919 51.134 53.050 0.006 0.000 0.823 145 N CB 1.605 40.103 38.487 0.019 0.000 1.263 145 N HN 0.066 nan 8.380 nan 0.000 0.533 146 P HA -0.154 nan 4.420 nan 0.000 0.219 146 P C -0.240 176.941 177.300 -0.198 0.000 1.144 146 P CA 1.011 63.935 63.100 -0.293 0.000 0.806 146 P CB 0.173 31.791 31.700 -0.136 0.000 0.771 147 R N 0.265 120.712 120.500 -0.088 0.000 2.265 147 R HA 0.360 4.665 4.340 -0.058 0.000 0.314 147 R C -1.185 175.142 176.300 0.045 0.000 1.053 147 R CA -0.238 55.851 56.100 -0.018 0.000 0.931 147 R CB 0.419 30.721 30.300 0.003 0.000 1.024 147 R HN -0.189 nan 8.270 nan 0.000 0.457 148 V N 6.142 126.091 119.914 0.059 0.000 2.638 148 V HA 0.260 4.345 4.120 -0.058 0.000 0.306 148 V C -0.547 175.572 176.094 0.042 0.000 1.052 148 V CA -0.927 61.414 62.300 0.070 0.000 0.885 148 V CB 1.515 33.323 31.823 -0.025 0.000 0.999 148 V HN 0.687 nan 8.190 nan 0.000 0.424 149 F N 6.678 126.559 119.950 -0.115 0.000 2.484 149 F HA 0.600 5.092 4.527 -0.059 0.000 0.360 149 F C 0.017 175.706 175.800 -0.185 0.000 1.101 149 F CA 0.045 57.791 58.000 -0.423 0.000 1.251 149 F CB 0.954 39.788 39.000 -0.277 0.000 1.132 149 F HN 0.405 nan 8.300 nan 0.000 0.570 150 V N 4.538 123.797 119.914 -1.092 0.000 2.841 150 V HA 0.602 4.687 4.120 -0.058 0.000 0.310 150 V C -1.565 174.038 176.094 -0.818 0.000 1.090 150 V CA -1.020 60.829 62.300 -0.751 0.000 0.930 150 V CB 1.084 32.809 31.823 -0.163 0.000 1.014 150 V HN 0.909 nan 8.190 nan 0.000 0.425 151 Y N 1.915 121.771 120.300 -0.740 0.000 2.524 151 Y HA 0.965 5.480 4.550 -0.058 0.000 0.344 151 Y C -0.063 175.364 175.900 -0.789 0.000 1.012 151 Y CA -1.047 56.660 58.100 -0.656 0.000 1.068 151 Y CB 1.794 39.892 38.460 -0.602 0.000 1.249 151 Y HN 1.064 nan 8.280 nan 0.000 0.468 152 A N 2.355 124.604 122.820 -0.951 0.000 2.276 152 A HA 0.773 5.058 4.320 -0.058 0.000 0.300 152 A C -0.417 176.658 177.584 -0.849 0.000 1.235 152 A CA -0.190 51.057 52.037 -1.317 0.000 0.867 152 A CB -0.492 17.463 19.000 -1.741 0.000 1.137 152 A HN 1.281 nan 8.150 nan 0.000 0.527 153 A N 2.445 124.793 122.820 -0.787 0.000 2.288 153 A HA 0.836 5.121 4.320 -0.058 0.000 0.320 153 A C 0.580 178.056 177.584 -0.180 0.000 1.217 153 A CA 0.269 52.093 52.037 -0.355 0.000 0.840 153 A CB 0.750 19.580 19.000 -0.283 0.000 1.179 153 A HN 1.967 nan 8.150 nan 0.000 0.504 154 G N 0.454 109.200 108.800 -0.090 0.000 2.929 154 G HA2 0.547 4.472 3.960 -0.058 0.000 0.123 154 G HA3 0.547 4.472 3.960 -0.058 0.000 0.123 154 G C 0.647 175.520 174.900 -0.044 0.000 1.212 154 G CA 0.587 45.755 45.100 0.113 0.000 1.238 154 G HN 2.160 nan 8.290 nan 0.000 0.617 155 G N -0.489 108.349 108.800 0.063 0.000 2.323 155 G HA2 -0.228 3.697 3.960 -0.058 0.000 0.292 155 G HA3 -0.228 3.697 3.960 -0.058 0.000 0.292 155 G C 0.126 174.907 174.900 -0.198 0.000 1.040 155 G CA 0.831 45.891 45.100 -0.068 0.000 0.942 155 G HN 0.718 nan 8.290 nan 0.000 0.506 156 Y N -1.445 118.808 120.300 -0.078 0.000 2.299 156 Y HA 0.513 5.027 4.550 -0.059 0.000 0.335 156 Y C 1.046 176.913 175.900 -0.055 0.000 1.287 156 Y CA -0.406 57.663 58.100 -0.052 0.000 1.424 156 Y CB 0.535 39.008 38.460 0.021 0.000 1.326 156 Y HN 0.231 nan 8.280 nan 0.000 0.567 157 Y N 1.039 121.523 120.300 0.307 0.000 2.316 157 Y HA 0.242 4.757 4.550 -0.059 0.000 0.331 157 Y C -0.619 175.457 175.900 0.293 0.000 1.083 157 Y CA -0.278 57.964 58.100 0.236 0.000 1.206 157 Y CB 0.250 38.819 38.460 0.182 0.000 1.195 157 Y HN 0.421 nan 8.280 nan 0.000 0.497 158 Y N 5.181 125.622 120.300 0.234 0.000 2.477 158 Y HA 0.446 4.961 4.550 -0.059 0.000 0.347 158 Y C -2.449 173.524 175.900 0.121 0.000 0.981 158 Y CA -3.078 55.110 58.100 0.147 0.000 1.033 158 Y CB 1.959 40.470 38.460 0.086 0.000 1.245 158 Y HN 0.420 nan 8.280 nan 0.000 0.455 159 P HA 0.142 nan 4.420 nan 0.000 0.261 159 P C 0.492 177.839 177.300 0.077 0.000 1.203 159 P CA 1.537 64.594 63.100 -0.072 0.000 0.767 159 P CB 0.541 32.123 31.700 -0.196 0.000 0.785 160 G N 2.412 111.274 108.800 0.103 0.000 2.159 160 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.256 160 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.256 160 G C 0.157 175.142 174.900 0.143 0.000 0.977 160 G CA 0.082 45.250 45.100 0.114 0.000 0.652 160 G HN 0.713 nan 8.290 nan 0.000 0.531 161 K N 0.817 121.330 120.400 0.188 0.000 2.276 161 K HA 0.560 4.845 4.320 -0.058 0.000 0.285 161 K C 0.995 177.662 176.600 0.111 0.000 1.062 161 K CA 0.215 56.595 56.287 0.156 0.000 0.918 161 K CB 0.261 32.886 32.500 0.208 0.000 1.055 161 K HN 0.287 nan 8.250 nan 0.000 0.477 162 G N 2.672 111.514 108.800 0.070 0.000 2.705 162 G HA2 0.218 4.143 3.960 -0.058 0.000 0.299 162 G HA3 0.218 4.143 3.960 -0.058 0.000 0.299 162 G C 0.830 175.750 174.900 0.033 0.000 1.315 162 G CA -0.766 44.367 45.100 0.055 0.000 1.045 162 G HN 0.633 nan 8.290 nan 0.000 0.517 163 L N 0.359 121.598 121.223 0.026 0.000 2.079 163 L HA -0.178 4.127 4.340 -0.058 0.000 0.210 163 L C 3.288 180.155 176.870 -0.004 0.000 1.081 163 L CA 1.880 56.725 54.840 0.009 0.000 0.752 163 L CB -0.653 41.412 42.059 0.010 0.000 0.896 163 L HN 0.679 nan 8.230 nan 0.000 0.433 164 S N 0.267 115.966 115.700 -0.002 0.000 2.359 164 S HA -0.292 4.143 4.470 -0.058 0.000 0.222 164 S C 1.948 176.532 174.600 -0.026 0.000 1.038 164 S CA 1.596 59.789 58.200 -0.012 0.000 1.051 164 S CB -0.640 62.556 63.200 -0.007 0.000 0.944 164 S HN 0.327 nan 8.310 nan 0.000 0.433 165 M N 1.053 120.639 119.600 -0.024 0.000 2.117 165 M HA 0.037 4.482 4.480 -0.058 0.000 0.262 165 M C 2.457 178.720 176.300 -0.062 0.000 1.065 165 M CA 1.344 56.617 55.300 -0.046 0.000 1.114 165 M CB -0.585 31.993 32.600 -0.037 0.000 1.361 165 M HN 0.317 nan 8.290 nan 0.000 0.408 166 L N 0.006 121.204 121.223 -0.040 0.000 2.013 166 L HA -0.304 4.001 4.340 -0.058 0.000 0.212 166 L C 2.812 179.644 176.870 -0.063 0.000 1.073 166 L CA 1.615 56.426 54.840 -0.048 0.000 0.753 166 L CB -0.357 41.682 42.059 -0.034 0.000 0.890 166 L HN 0.307 nan 8.230 nan 0.000 0.432 167 R N -0.505 119.964 120.500 -0.052 0.000 2.094 167 R HA -0.184 4.121 4.340 -0.058 0.000 0.239 167 R C 2.127 178.379 176.300 -0.080 0.000 1.137 167 R CA 1.576 57.644 56.100 -0.054 0.000 0.943 167 R CB -1.043 29.234 30.300 -0.039 0.000 0.850 167 R HN 0.556 nan 8.270 nan 0.000 0.433 168 G N 1.036 109.782 108.800 -0.090 0.000 2.459 168 G HA2 -0.349 3.576 3.960 -0.058 0.000 0.217 168 G HA3 -0.349 3.576 3.960 -0.058 0.000 0.217 168 G C 1.302 176.086 174.900 -0.194 0.000 1.183 168 G CA 1.003 46.032 45.100 -0.118 0.000 0.776 168 G HN 0.484 nan 8.290 nan 0.000 0.552 169 E N -0.399 119.664 120.200 -0.228 0.000 2.049 169 E HA -0.217 4.098 4.350 -0.058 0.000 0.198 169 E C 2.577 178.809 176.600 -0.613 0.000 1.007 169 E CA 1.481 57.636 56.400 -0.409 0.000 0.809 169 E CB -0.174 29.364 29.700 -0.270 0.000 0.749 169 E HN 0.281 nan 8.360 nan 0.000 0.450 170 M N 0.439 119.878 119.600 -0.268 0.000 2.080 170 M HA -0.146 4.299 4.480 -0.058 0.000 0.260 170 M C 2.443 178.687 176.300 -0.093 0.000 1.068 170 M CA 1.479 56.731 55.300 -0.080 0.000 1.109 170 M CB -1.256 31.348 32.600 0.007 0.000 1.342 170 M HN 0.069 nan 8.290 nan 0.000 0.405 171 R N 0.764 121.200 120.500 -0.107 0.000 2.105 171 R HA -0.084 4.221 4.340 -0.058 0.000 0.239 171 R C 2.173 178.418 176.300 -0.091 0.000 1.135 171 R CA 2.088 58.146 56.100 -0.069 0.000 0.967 171 R CB -1.447 28.813 30.300 -0.067 0.000 0.861 171 R HN 0.437 nan 8.270 nan 0.000 0.442 172 G N -0.902 107.773 108.800 -0.207 0.000 2.442 172 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.219 172 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.219 172 G C 0.991 175.831 174.900 -0.100 0.000 1.141 172 G CA 1.074 46.046 45.100 -0.213 0.000 0.763 172 G HN 0.381 nan 8.290 nan 0.000 0.554 173 Y N 0.113 120.431 120.300 0.031 0.000 2.200 173 Y HA 0.068 4.583 4.550 -0.058 0.000 0.290 173 Y C 2.718 178.720 175.900 0.170 0.000 1.137 173 Y CA 0.211 58.381 58.100 0.117 0.000 1.163 173 Y CB -0.914 37.546 38.460 0.000 0.000 0.988 173 Y HN 0.046 nan 8.280 nan 0.000 0.518 174 L N 0.150 121.505 121.223 0.220 0.000 2.079 174 L HA -0.218 4.087 4.340 -0.058 0.000 0.210 174 L C 1.885 178.798 176.870 0.072 0.000 1.081 174 L CA 1.718 56.636 54.840 0.129 0.000 0.752 174 L CB -0.896 41.203 42.059 0.067 0.000 0.896 174 L HN 0.139 nan 8.230 nan 0.000 0.433 175 D N -0.779 119.651 120.400 0.050 0.000 2.221 175 D HA -0.183 4.422 4.640 -0.058 0.000 0.204 175 D C 2.218 178.527 176.300 0.014 0.000 0.982 175 D CA 0.820 54.830 54.000 0.016 0.000 0.857 175 D CB -0.044 40.754 40.800 -0.002 0.000 0.934 175 D HN 0.099 nan 8.370 nan 0.000 0.475 176 R N -0.632 119.902 120.500 0.056 0.000 2.313 176 R HA 0.171 4.476 4.340 -0.058 0.000 0.199 176 R C 1.110 177.308 176.300 -0.171 0.000 0.958 176 R CA 0.734 56.837 56.100 0.005 0.000 1.047 176 R CB 0.099 30.494 30.300 0.159 0.000 0.955 176 R HN 0.196 nan 8.270 nan 0.000 0.481 177 G N -1.546 107.176 108.800 -0.130 0.000 2.134 177 G HA2 -0.265 3.660 3.960 -0.058 0.000 0.209 177 G HA3 -0.265 3.660 3.960 -0.058 0.000 0.209 177 G C -0.666 174.079 174.900 -0.259 0.000 0.993 177 G CA -0.442 44.540 45.100 -0.197 0.000 0.669 177 G HN 0.207 nan 8.290 nan 0.000 0.519 178 Y N 1.324 121.612 120.300 -0.020 0.000 2.365 178 Y HA 0.372 4.886 4.550 -0.059 0.000 0.340 178 Y C 1.493 177.363 175.900 -0.049 0.000 1.016 178 Y CA -0.220 57.844 58.100 -0.060 0.000 1.196 178 Y CB 0.772 39.193 38.460 -0.065 0.000 1.167 178 Y HN 0.371 nan 8.280 nan 0.000 0.509 179 N N 0.487 119.240 118.700 0.089 0.000 2.280 179 N HA 0.196 4.901 4.740 -0.058 0.000 0.192 179 N C -1.134 174.349 175.510 -0.044 0.000 1.109 179 N CA 0.041 53.112 53.050 0.035 0.000 0.855 179 N CB 0.551 39.070 38.487 0.054 0.000 0.974 179 N HN 0.206 nan 8.380 nan 0.000 0.482 180 V N 1.705 121.577 119.914 -0.069 0.000 2.567 180 V HA 0.325 4.410 4.120 -0.058 0.000 0.298 180 V C -0.340 175.618 176.094 -0.227 0.000 1.047 180 V CA -1.031 61.116 62.300 -0.254 0.000 0.880 180 V CB 1.490 33.067 31.823 -0.409 0.000 1.009 180 V HN 0.132 nan 8.190 nan 0.000 0.429 181 V N 1.715 121.495 119.914 -0.224 0.000 2.769 181 V HA 0.797 4.882 4.120 -0.058 0.000 0.312 181 V C -0.499 175.454 176.094 -0.234 0.000 1.058 181 V CA -0.818 61.360 62.300 -0.204 0.000 0.952 181 V CB 1.951 33.734 31.823 -0.067 0.000 1.019 181 V HN 0.841 nan 8.190 nan 0.000 0.445 182 K N 3.455 123.742 120.400 -0.187 0.000 2.340 182 K HA 0.890 5.175 4.320 -0.058 0.000 0.244 182 K C -0.854 175.681 176.600 -0.108 0.000 0.973 182 K CA -0.986 55.202 56.287 -0.166 0.000 0.828 182 K CB 2.117 34.578 32.500 -0.065 0.000 1.226 182 K HN 1.064 nan 8.250 nan 0.000 0.437 183 M N 0.384 119.928 119.600 -0.094 0.000 2.578 183 M HA 0.495 4.939 4.480 -0.058 0.000 0.276 183 M C -1.484 174.736 176.300 -0.134 0.000 1.245 183 M CA -1.072 54.151 55.300 -0.129 0.000 0.871 183 M CB 1.916 34.450 32.600 -0.111 0.000 1.722 183 M HN 0.170 nan 8.290 nan 0.000 0.473 184 K N 3.025 123.275 120.400 -0.250 0.000 2.218 184 K HA 0.690 4.975 4.320 -0.058 0.000 0.276 184 K C -0.458 176.087 176.600 -0.091 0.000 1.022 184 K CA -0.199 55.971 56.287 -0.195 0.000 0.946 184 K CB 1.093 33.412 32.500 -0.302 0.000 1.000 184 K HN 0.856 nan 8.250 nan 0.000 0.468 185 I N -4.142 116.491 120.570 0.106 0.000 3.279 185 I HA 0.622 4.757 4.170 -0.058 0.000 0.315 185 I C 0.657 176.956 176.117 0.302 0.000 1.187 185 I CA -0.904 60.562 61.300 0.277 0.000 0.953 185 I CB 2.104 40.275 38.000 0.285 0.000 1.279 185 I HN 0.631 nan 8.210 nan 0.000 0.465 186 G N 0.868 109.905 108.800 0.394 0.000 2.176 186 G HA2 -0.203 3.722 3.960 -0.058 0.000 0.253 186 G HA3 -0.203 3.722 3.960 -0.058 0.000 0.253 186 G C 0.784 175.841 174.900 0.262 0.000 0.979 186 G CA 0.335 45.663 45.100 0.379 0.000 0.641 186 G HN 1.417 nan 8.290 nan 0.000 0.530 187 G N -0.553 108.385 108.800 0.230 0.000 3.088 187 G HA2 0.709 4.634 3.960 -0.058 0.000 0.217 187 G HA3 0.709 4.634 3.960 -0.058 0.000 0.217 187 G C 0.511 175.104 174.900 -0.512 0.000 1.159 187 G CA 1.574 46.447 45.100 -0.378 0.000 0.760 187 G HN 1.681 nan 8.290 nan 0.000 0.550 188 A N -0.361 122.434 122.820 -0.042 0.000 2.530 188 A HA 0.866 5.151 4.320 -0.058 0.000 0.288 188 A C -2.959 174.716 177.584 0.152 0.000 1.172 188 A CA -1.416 50.647 52.037 0.044 0.000 0.733 188 A CB 0.928 20.046 19.000 0.195 0.000 1.320 188 A HN 0.001 nan 8.150 nan 0.000 0.419 189 P HA 0.160 nan 4.420 nan 0.000 0.269 189 P C 1.092 178.452 177.300 0.100 0.000 1.215 189 P CA -0.267 62.887 63.100 0.089 0.000 0.780 189 P CB 0.495 32.221 31.700 0.043 0.000 0.898 190 I N 1.465 122.045 120.570 0.016 0.000 2.194 190 I HA -0.307 3.828 4.170 -0.058 0.000 0.246 190 I C 1.593 177.626 176.117 -0.140 0.000 1.093 190 I CA 1.835 63.002 61.300 -0.222 0.000 1.355 190 I CB 0.075 37.786 38.000 -0.483 0.000 1.046 190 I HN 0.330 nan 8.210 nan 0.000 0.413 191 E N 0.393 120.551 120.200 -0.070 0.000 2.106 191 E HA -0.271 4.043 4.350 -0.058 0.000 0.192 191 E C 1.955 178.561 176.600 0.010 0.000 0.984 191 E CA 1.190 57.571 56.400 -0.032 0.000 0.806 191 E CB -0.272 29.416 29.700 -0.021 0.000 0.750 191 E HN 0.645 nan 8.360 nan 0.000 0.458 192 E N 0.627 120.850 120.200 0.039 0.000 2.150 192 E HA -0.169 4.146 4.350 -0.058 0.000 0.193 192 E C 1.378 178.036 176.600 0.096 0.000 0.985 192 E CA 0.785 57.227 56.400 0.069 0.000 0.814 192 E CB 0.208 29.961 29.700 0.088 0.000 0.752 192 E HN 0.093 nan 8.360 nan 0.000 0.466 193 D N 0.404 120.878 120.400 0.124 0.000 2.097 193 D HA -0.167 4.438 4.640 -0.058 0.000 0.197 193 D C 2.005 178.344 176.300 0.065 0.000 0.984 193 D CA 0.674 54.774 54.000 0.166 0.000 0.826 193 D CB -0.230 40.751 40.800 0.300 0.000 0.973 193 D HN 0.146 nan 8.370 nan 0.000 0.460 194 R N 0.305 120.813 120.500 0.013 0.000 2.112 194 R HA -0.185 4.120 4.340 -0.058 0.000 0.242 194 R C 2.184 178.459 176.300 -0.041 0.000 1.137 194 R CA 1.551 57.635 56.100 -0.027 0.000 0.944 194 R CB -0.171 30.133 30.300 0.006 0.000 0.857 194 R HN 0.098 nan 8.270 nan 0.000 0.435 195 M N 0.337 119.936 119.600 -0.001 0.000 2.195 195 M HA -0.189 4.256 4.480 -0.058 0.000 0.260 195 M C 2.116 178.408 176.300 -0.013 0.000 1.066 195 M CA 1.670 56.970 55.300 0.000 0.000 1.089 195 M CB -0.914 31.698 32.600 0.021 0.000 1.377 195 M HN 0.221 nan 8.290 nan 0.000 0.411 196 R N -0.263 120.237 120.500 -0.000 0.000 2.119 196 R HA 0.068 4.373 4.340 -0.058 0.000 0.222 196 R C 2.214 178.481 176.300 -0.056 0.000 1.088 196 R CA 0.863 56.957 56.100 -0.010 0.000 0.984 196 R CB -0.196 30.116 30.300 0.019 0.000 0.884 196 R HN 0.365 nan 8.270 nan 0.000 0.447 197 I N 0.766 121.280 120.570 -0.093 0.000 2.233 197 I HA -0.189 3.946 4.170 -0.058 0.000 0.243 197 I C 1.934 177.921 176.117 -0.216 0.000 1.093 197 I CA 1.283 62.479 61.300 -0.174 0.000 1.380 197 I CB -0.327 37.509 38.000 -0.274 0.000 1.067 197 I HN 0.152 nan 8.210 nan 0.000 0.413 198 E N 1.277 121.343 120.200 -0.223 0.000 2.160 198 E HA -0.224 4.091 4.350 -0.058 0.000 0.195 198 E C 2.319 178.877 176.600 -0.070 0.000 0.991 198 E CA 1.275 57.585 56.400 -0.150 0.000 0.810 198 E CB -0.176 29.487 29.700 -0.061 0.000 0.742 198 E HN 0.521 nan 8.360 nan 0.000 0.466 199 A N 0.804 123.590 122.820 -0.057 0.000 1.933 199 A HA -0.132 4.153 4.320 -0.058 0.000 0.218 199 A C 2.422 179.984 177.584 -0.036 0.000 1.175 199 A CA 1.150 53.166 52.037 -0.034 0.000 0.628 199 A CB -0.306 18.679 19.000 -0.025 0.000 0.814 199 A HN 0.123 nan 8.150 nan 0.000 0.444 200 V N -0.142 119.742 119.914 -0.051 0.000 2.535 200 V HA -0.094 3.991 4.120 -0.058 0.000 0.246 200 V C 2.363 178.437 176.094 -0.034 0.000 1.045 200 V CA 0.883 63.158 62.300 -0.042 0.000 1.058 200 V CB -0.589 31.205 31.823 -0.048 0.000 0.689 200 V HN 0.429 nan 8.190 nan 0.000 0.461 201 L N 0.365 121.560 121.223 -0.046 0.000 2.083 201 L HA -0.178 4.127 4.340 -0.058 0.000 0.209 201 L C 2.466 179.337 176.870 0.001 0.000 1.083 201 L CA 2.073 56.901 54.840 -0.020 0.000 0.752 201 L CB -1.148 40.899 42.059 -0.021 0.000 0.899 201 L HN 0.524 nan 8.230 nan 0.000 0.433 202 E N -0.215 119.983 120.200 -0.004 0.000 2.107 202 E HA -0.249 4.066 4.350 -0.058 0.000 0.191 202 E C 2.004 178.604 176.600 0.000 0.000 0.982 202 E CA 0.940 57.343 56.400 0.005 0.000 0.809 202 E CB 0.288 29.990 29.700 0.004 0.000 0.756 202 E HN 0.320 nan 8.360 nan 0.000 0.459 203 E N 0.985 121.180 120.200 -0.008 0.000 2.072 203 E HA -0.165 4.150 4.350 -0.058 0.000 0.191 203 E C 2.049 178.646 176.600 -0.005 0.000 0.985 203 E CA 1.717 58.111 56.400 -0.010 0.000 0.801 203 E CB -0.334 29.354 29.700 -0.019 0.000 0.750 203 E HN 0.564 nan 8.360 nan 0.000 0.452 204 I N -3.281 117.288 120.570 -0.002 0.000 3.059 204 I HA 0.275 4.410 4.170 -0.058 0.000 0.270 204 I C 1.665 177.786 176.117 0.007 0.000 1.238 204 I CA 0.576 61.878 61.300 0.003 0.000 1.478 204 I CB -0.650 37.351 38.000 0.002 0.000 1.097 204 I HN 0.190 nan 8.210 nan 0.000 0.455 205 G N 2.988 111.793 108.800 0.009 0.000 2.690 205 G HA2 -0.407 3.518 3.960 -0.058 0.000 0.334 205 G HA3 -0.407 3.518 3.960 -0.058 0.000 0.334 205 G C 0.749 175.660 174.900 0.019 0.000 1.250 205 G CA 1.010 46.119 45.100 0.015 0.000 0.994 205 G HN 0.547 nan 8.290 nan 0.000 0.549 206 K N 0.943 121.354 120.400 0.017 0.000 2.399 206 K HA 0.220 4.505 4.320 -0.058 0.000 0.204 206 K C 0.616 177.226 176.600 0.016 0.000 1.023 206 K CA 0.266 56.564 56.287 0.020 0.000 1.127 206 K CB 0.552 33.064 32.500 0.020 0.000 0.856 206 K HN 0.369 nan 8.250 nan 0.000 0.514 207 D N 0.750 121.157 120.400 0.013 0.000 2.350 207 D HA 0.090 4.695 4.640 -0.058 0.000 0.213 207 D C 0.208 176.514 176.300 0.010 0.000 1.031 207 D CA 0.341 54.349 54.000 0.012 0.000 0.861 207 D CB 0.804 41.610 40.800 0.011 0.000 0.926 207 D HN 0.190 nan 8.370 nan 0.000 0.520 208 A N 0.082 122.903 122.820 0.003 0.000 2.601 208 A HA 0.513 4.798 4.320 -0.058 0.000 0.291 208 A C -1.367 176.196 177.584 -0.035 0.000 1.075 208 A CA -0.714 51.311 52.037 -0.019 0.000 0.671 208 A CB 1.535 20.529 19.000 -0.010 0.000 1.277 208 A HN -0.099 nan 8.150 nan 0.000 0.417 209 Q N -0.309 119.433 119.800 -0.097 0.000 2.301 209 Q HA 0.642 4.947 4.340 -0.058 0.000 0.267 209 Q C -1.361 174.555 176.000 -0.140 0.000 1.035 209 Q CA -0.855 54.895 55.803 -0.088 0.000 0.856 209 Q CB 2.575 31.256 28.738 -0.095 0.000 1.337 209 Q HN 0.652 nan 8.270 nan 0.000 0.450 210 L N 1.190 122.376 121.223 -0.062 0.000 2.325 210 L HA 0.792 5.097 4.340 -0.058 0.000 0.278 210 L C -1.479 175.330 176.870 -0.100 0.000 1.023 210 L CA -0.229 54.554 54.840 -0.095 0.000 0.811 210 L CB 1.633 43.662 42.059 -0.051 0.000 1.249 210 L HN 0.704 nan 8.230 nan 0.000 0.431 211 A N 4.580 127.258 122.820 -0.237 0.000 2.355 211 A HA 0.764 5.049 4.320 -0.058 0.000 0.317 211 A C -1.057 176.450 177.584 -0.129 0.000 1.094 211 A CA -0.329 51.506 52.037 -0.337 0.000 0.764 211 A CB 1.526 19.879 19.000 -1.079 0.000 1.230 211 A HN 1.021 nan 8.150 nan 0.000 0.448 212 V N -0.430 119.521 119.914 0.063 0.000 2.667 212 V HA 0.810 4.895 4.120 -0.058 0.000 0.308 212 V C -0.979 175.265 176.094 0.249 0.000 1.048 212 V CA -0.705 61.671 62.300 0.126 0.000 0.928 212 V CB 1.832 33.735 31.823 0.133 0.000 1.004 212 V HN 0.792 nan 8.190 nan 0.000 0.444 213 D N 2.811 123.308 120.400 0.162 0.000 2.620 213 D HA 0.670 5.275 4.640 -0.058 0.000 0.252 213 D C 0.398 176.721 176.300 0.039 0.000 1.207 213 D CA 0.012 54.101 54.000 0.148 0.000 0.884 213 D CB 2.091 42.980 40.800 0.148 0.000 1.262 213 D HN 0.843 nan 8.370 nan 0.000 0.552 214 A N 3.751 126.532 122.820 -0.065 0.000 2.251 214 A HA 0.092 4.377 4.320 -0.058 0.000 0.209 214 A C 0.947 178.358 177.584 -0.288 0.000 1.187 214 A CA -0.073 51.746 52.037 -0.362 0.000 0.823 214 A CB -0.359 18.075 19.000 -0.944 0.000 0.846 214 A HN 0.747 nan 8.150 nan 0.000 0.486 215 N N -1.023 117.613 118.700 -0.108 0.000 2.708 215 N HA -0.219 4.486 4.740 -0.058 0.000 0.249 215 N C 0.833 176.306 175.510 -0.061 0.000 1.097 215 N CA 1.221 54.253 53.050 -0.030 0.000 0.710 215 N CB -1.514 37.032 38.487 0.099 0.000 1.032 215 N HN 1.317 nan 8.380 nan 0.000 0.551 216 G N -0.080 108.627 108.800 -0.155 0.000 2.225 216 G HA2 -0.384 3.541 3.960 -0.058 0.000 0.267 216 G HA3 -0.384 3.541 3.960 -0.058 0.000 0.267 216 G C 0.861 175.787 174.900 0.043 0.000 1.024 216 G CA 1.073 46.105 45.100 -0.113 0.000 0.784 216 G HN 0.572 nan 8.290 nan 0.000 0.507 217 R N -0.801 119.662 120.500 -0.061 0.000 2.173 217 R HA 0.303 4.608 4.340 -0.058 0.000 0.208 217 R C 0.993 177.361 176.300 0.113 0.000 1.035 217 R CA 0.221 56.347 56.100 0.043 0.000 1.004 217 R CB -0.160 30.119 30.300 -0.034 0.000 0.917 217 R HN 0.262 nan 8.270 nan 0.000 0.462 218 F N 1.584 121.539 119.950 0.009 0.000 2.418 218 F HA 0.218 4.710 4.527 -0.058 0.000 0.341 218 F C 0.770 176.574 175.800 0.007 0.000 1.120 218 F CA -1.640 56.355 58.000 -0.008 0.000 1.232 218 F CB -0.090 38.894 39.000 -0.025 0.000 1.175 218 F HN 0.107 nan 8.300 nan 0.000 0.569 219 N N 1.157 119.988 118.700 0.218 0.000 2.448 219 N HA 0.260 4.965 4.740 -0.058 0.000 0.274 219 N C 0.752 176.326 175.510 0.106 0.000 1.239 219 N CA -0.691 52.429 53.050 0.117 0.000 0.982 219 N CB 0.104 38.634 38.487 0.072 0.000 1.199 219 N HN 0.440 nan 8.380 nan 0.000 0.576 220 L N -0.192 121.073 121.223 0.070 0.000 1.990 220 L HA -0.137 4.168 4.340 -0.058 0.000 0.213 220 L C 1.855 178.740 176.870 0.024 0.000 1.072 220 L CA 1.944 56.821 54.840 0.061 0.000 0.755 220 L CB -0.993 41.100 42.059 0.055 0.000 0.889 220 L HN 0.703 nan 8.230 nan 0.000 0.432 221 E N -1.338 118.861 120.200 -0.000 0.000 2.077 221 E HA -0.207 4.107 4.350 -0.058 0.000 0.193 221 E C 1.941 178.508 176.600 -0.056 0.000 0.989 221 E CA 1.817 58.191 56.400 -0.043 0.000 0.800 221 E CB -0.232 29.448 29.700 -0.033 0.000 0.746 221 E HN 0.570 nan 8.360 nan 0.000 0.452 222 T N 0.108 114.633 114.554 -0.048 0.000 2.746 222 T HA -0.116 4.199 4.350 -0.058 0.000 0.267 222 T C 1.890 176.488 174.700 -0.170 0.000 1.039 222 T CA 1.158 63.173 62.100 -0.141 0.000 1.142 222 T CB -0.511 68.223 68.868 -0.223 0.000 0.866 222 T HN 0.364 nan 8.240 nan 0.000 0.444 223 G N 1.240 110.047 108.800 0.012 0.000 2.422 223 G HA2 -0.136 3.789 3.960 -0.058 0.000 0.218 223 G HA3 -0.136 3.789 3.960 -0.058 0.000 0.218 223 G C 1.514 176.536 174.900 0.204 0.000 1.146 223 G CA 0.461 45.697 45.100 0.227 0.000 0.769 223 G HN 0.491 nan 8.290 nan 0.000 0.547 224 I N 1.108 121.698 120.570 0.034 0.000 2.353 224 I HA -0.090 4.045 4.170 -0.058 0.000 0.248 224 I C 3.269 179.349 176.117 -0.062 0.000 1.119 224 I CA 0.750 61.987 61.300 -0.106 0.000 1.417 224 I CB -0.202 37.529 38.000 -0.448 0.000 1.078 224 I HN 0.242 nan 8.210 nan 0.000 0.421 225 A N 0.441 123.228 122.820 -0.056 0.000 1.883 225 A HA -0.260 4.025 4.320 -0.058 0.000 0.217 225 A C 2.178 179.742 177.584 -0.033 0.000 1.186 225 A CA 1.617 53.614 52.037 -0.066 0.000 0.624 225 A CB -1.138 17.807 19.000 -0.091 0.000 0.822 225 A HN 0.400 nan 8.150 nan 0.000 0.444 226 Y N -0.158 120.077 120.300 -0.109 0.000 2.293 226 Y HA -0.088 4.427 4.550 -0.058 0.000 0.291 226 Y C 2.843 178.722 175.900 -0.034 0.000 1.137 226 Y CA 0.924 58.983 58.100 -0.069 0.000 1.202 226 Y CB -0.200 38.230 38.460 -0.051 0.000 0.990 226 Y HN 0.367 nan 8.280 nan 0.000 0.537 227 A N 0.231 123.184 122.820 0.221 0.000 1.877 227 A HA -0.217 4.067 4.320 -0.058 0.000 0.216 227 A C 2.126 179.882 177.584 0.288 0.000 1.186 227 A CA 1.827 54.039 52.037 0.291 0.000 0.620 227 A CB -0.467 18.798 19.000 0.442 0.000 0.822 227 A HN 0.382 nan 8.150 nan 0.000 0.443 228 K N -1.173 119.328 120.400 0.168 0.000 2.147 228 K HA -0.098 4.187 4.320 -0.058 0.000 0.205 228 K C 2.133 178.777 176.600 0.073 0.000 1.049 228 K CA 1.423 57.778 56.287 0.115 0.000 0.936 228 K CB -0.201 32.327 32.500 0.047 0.000 0.722 228 K HN 0.517 nan 8.250 nan 0.000 0.446 229 M N 0.526 120.155 119.600 0.049 0.000 2.160 229 M HA -0.067 4.378 4.480 -0.058 0.000 0.264 229 M C 1.710 178.117 176.300 0.178 0.000 1.073 229 M CA 1.421 56.752 55.300 0.052 0.000 1.142 229 M CB -0.185 32.383 32.600 -0.053 0.000 1.358 229 M HN 0.054 nan 8.290 nan 0.000 0.422 230 L N 1.367 122.704 121.223 0.191 0.000 2.093 230 L HA -0.135 4.169 4.340 -0.058 0.000 0.208 230 L C 2.651 179.736 176.870 0.358 0.000 1.085 230 L CA 1.793 56.809 54.840 0.294 0.000 0.755 230 L CB -1.191 40.903 42.059 0.057 0.000 0.904 230 L HN 0.452 nan 8.230 nan 0.000 0.435 231 R N -1.056 119.620 120.500 0.293 0.000 2.241 231 R HA -0.123 4.182 4.340 -0.058 0.000 0.224 231 R C 0.952 177.237 176.300 -0.026 0.000 1.101 231 R CA 1.356 57.509 56.100 0.088 0.000 0.995 231 R CB -0.616 29.702 30.300 0.030 0.000 0.870 231 R HN 0.287 nan 8.270 nan 0.000 0.463 232 D N -0.066 120.266 120.400 -0.113 0.000 2.363 232 D HA -0.009 4.596 4.640 -0.058 0.000 0.220 232 D C -0.356 175.678 176.300 -0.444 0.000 0.994 232 D CA 0.773 54.581 54.000 -0.321 0.000 0.890 232 D CB 0.065 40.580 40.800 -0.475 0.000 0.906 232 D HN 0.232 nan 8.370 nan 0.000 0.530 233 Y N 0.152 120.476 120.300 0.039 0.000 2.446 233 Y HA 0.309 4.824 4.550 -0.058 0.000 0.338 233 Y C -1.718 174.214 175.900 0.052 0.000 1.055 233 Y CA -2.676 55.450 58.100 0.044 0.000 1.101 233 Y CB 1.073 39.564 38.460 0.052 0.000 1.221 233 Y HN -0.222 nan 8.280 nan 0.000 0.460 234 P HA 0.081 nan 4.420 nan 0.000 0.226 234 P C -0.792 176.614 177.300 0.176 0.000 1.783 234 P CA 0.033 63.220 63.100 0.146 0.000 0.980 234 P CB -0.258 31.510 31.700 0.114 0.000 1.967 235 L N 0.623 121.974 121.223 0.212 0.000 2.452 235 L HA 0.134 4.439 4.340 -0.058 0.000 0.267 235 L C 1.780 178.813 176.870 0.272 0.000 1.188 235 L CA 0.018 54.996 54.840 0.229 0.000 0.821 235 L CB -0.765 41.459 42.059 0.275 0.000 1.102 235 L HN 0.058 nan 8.230 nan 0.000 0.470 236 F N 1.937 121.916 119.950 0.048 0.000 2.163 236 F HA 0.022 4.513 4.527 -0.059 0.000 0.297 236 F C 0.155 176.138 175.800 0.304 0.000 1.094 236 F CA 0.686 58.717 58.000 0.051 0.000 1.290 236 F CB 0.264 39.127 39.000 -0.229 0.000 1.017 236 F HN 0.553 nan 8.300 nan 0.000 0.483 237 W N -1.643 119.809 121.300 0.253 0.000 3.298 237 W HA 0.346 4.971 4.660 -0.059 0.000 0.302 237 W C -2.459 174.242 176.519 0.304 0.000 1.255 237 W CA -2.237 55.260 57.345 0.253 0.000 1.196 237 W CB -0.503 29.067 29.460 0.184 0.000 1.364 237 W HN -0.132 nan 8.180 nan 0.000 0.566 238 Y N 3.415 124.023 120.300 0.512 0.000 2.402 238 Y HA 0.514 5.029 4.550 -0.058 0.000 0.332 238 Y C -0.296 175.708 175.900 0.173 0.000 0.960 238 Y CA -1.974 56.255 58.100 0.215 0.000 1.228 238 Y CB 0.800 39.099 38.460 -0.268 0.000 1.120 238 Y HN 0.673 nan 8.280 nan 0.000 0.491 239 E N 4.261 124.682 120.200 0.367 0.000 2.231 239 E HA 0.189 4.504 4.350 -0.058 0.000 0.277 239 E C -0.517 176.021 176.600 -0.103 0.000 0.999 239 E CA -0.524 55.909 56.400 0.054 0.000 0.827 239 E CB 0.720 30.547 29.700 0.212 0.000 1.101 239 E HN 0.740 nan 8.360 nan 0.000 0.393 240 E N 2.611 122.704 120.200 -0.179 0.000 2.173 240 E HA -0.237 4.078 4.350 -0.058 0.000 0.160 240 E C 0.227 176.663 176.600 -0.273 0.000 1.581 240 E CA 0.112 56.394 56.400 -0.197 0.000 0.618 240 E CB -0.586 29.031 29.700 -0.139 0.000 1.049 240 E HN 0.493 nan 8.360 nan 0.000 0.311 241 V N 1.765 121.460 119.914 -0.365 0.000 2.237 241 V HA -0.103 3.982 4.120 -0.058 0.000 0.245 241 V C 1.534 177.505 176.094 -0.204 0.000 1.046 241 V CA 2.144 64.217 62.300 -0.379 0.000 1.007 241 V CB -0.423 31.138 31.823 -0.438 0.000 0.638 241 V HN 0.601 nan 8.190 nan 0.000 0.445 242 G N -1.342 107.388 108.800 -0.117 0.000 2.887 242 G HA2 0.323 4.248 3.960 -0.058 0.000 0.277 242 G HA3 0.323 4.248 3.960 -0.058 0.000 0.277 242 G C -1.137 173.723 174.900 -0.067 0.000 1.346 242 G CA -0.328 44.749 45.100 -0.039 0.000 1.058 242 G HN 0.215 nan 8.290 nan 0.000 0.535 243 D N -0.102 120.278 120.400 -0.034 0.000 2.571 243 D HA 0.010 4.615 4.640 -0.058 0.000 0.231 243 D C -1.107 175.108 176.300 -0.142 0.000 1.133 243 D CA -0.860 53.102 54.000 -0.064 0.000 0.862 243 D CB 1.600 42.374 40.800 -0.043 0.000 1.179 243 D HN -0.109 nan 8.370 nan 0.000 0.474 244 P HA -0.103 nan 4.420 nan 0.000 0.217 244 P C 1.108 178.236 177.300 -0.287 0.000 1.148 244 P CA 1.055 64.040 63.100 -0.191 0.000 0.828 244 P CB 0.167 31.747 31.700 -0.199 0.000 0.783 245 L N -1.806 119.200 121.223 -0.363 0.000 2.607 245 L HA 0.153 4.458 4.340 -0.058 0.000 0.228 245 L C 0.906 177.284 176.870 -0.820 0.000 1.123 245 L CA 0.107 54.547 54.840 -0.668 0.000 0.890 245 L CB -0.235 41.621 42.059 -0.339 0.000 1.103 245 L HN -0.149 nan 8.230 nan 0.000 0.468 246 D N -0.426 119.695 120.400 -0.464 0.000 2.631 246 D HA -0.003 4.602 4.640 -0.058 0.000 0.227 246 D C 0.976 177.163 176.300 -0.187 0.000 1.146 246 D CA -0.251 53.586 54.000 -0.271 0.000 1.009 246 D CB 0.275 41.005 40.800 -0.116 0.000 1.057 246 D HN 0.111 nan 8.370 nan 0.000 0.509 247 Y N 1.111 121.428 120.300 0.028 0.000 2.256 247 Y HA -0.189 4.326 4.550 -0.059 0.000 0.288 247 Y C 2.471 178.408 175.900 0.062 0.000 1.155 247 Y CA 1.069 59.203 58.100 0.056 0.000 1.203 247 Y CB -0.812 37.722 38.460 0.124 0.000 0.980 247 Y HN 0.395 nan 8.280 nan 0.000 0.530 248 A N 0.063 122.986 122.820 0.171 0.000 1.933 248 A HA -0.152 4.133 4.320 -0.058 0.000 0.218 248 A C 2.338 179.984 177.584 0.105 0.000 1.175 248 A CA 1.503 53.616 52.037 0.125 0.000 0.628 248 A CB -1.061 17.986 19.000 0.078 0.000 0.814 248 A HN 0.531 nan 8.150 nan 0.000 0.444 249 L N -0.907 120.360 121.223 0.074 0.000 1.994 249 L HA -0.244 4.061 4.340 -0.058 0.000 0.208 249 L C 2.729 179.650 176.870 0.086 0.000 1.071 249 L CA 2.411 57.295 54.840 0.072 0.000 0.745 249 L CB -0.361 41.722 42.059 0.040 0.000 0.892 249 L HN 0.489 nan 8.230 nan 0.000 0.431 250 Q N 0.251 120.094 119.800 0.072 0.000 2.112 250 Q HA -0.237 4.068 4.340 -0.058 0.000 0.206 250 Q C 2.027 178.089 176.000 0.103 0.000 0.987 250 Q CA 2.458 58.302 55.803 0.068 0.000 0.858 250 Q CB -0.464 28.320 28.738 0.076 0.000 0.905 250 Q HN 0.625 nan 8.270 nan 0.000 0.420 251 A N 0.161 123.055 122.820 0.124 0.000 1.902 251 A HA -0.017 4.268 4.320 -0.058 0.000 0.217 251 A C 2.291 179.948 177.584 0.120 0.000 1.181 251 A CA 1.863 53.973 52.037 0.121 0.000 0.623 251 A CB -1.177 17.900 19.000 0.128 0.000 0.818 251 A HN 0.542 nan 8.150 nan 0.000 0.443 252 A N -0.968 121.935 122.820 0.138 0.000 2.070 252 A HA 0.019 4.304 4.320 -0.058 0.000 0.220 252 A C 1.909 179.643 177.584 0.251 0.000 1.159 252 A CA 1.502 53.644 52.037 0.174 0.000 0.656 252 A CB -0.427 18.689 19.000 0.193 0.000 0.800 252 A HN 0.388 nan 8.150 nan 0.000 0.453 253 L N -0.632 120.735 121.223 0.240 0.000 2.201 253 L HA -0.045 4.260 4.340 -0.058 0.000 0.212 253 L C 2.844 179.890 176.870 0.294 0.000 1.105 253 L CA 1.454 56.486 54.840 0.321 0.000 0.775 253 L CB -0.977 41.206 42.059 0.206 0.000 0.913 253 L HN 0.403 nan 8.230 nan 0.000 0.440 254 A N -0.741 122.185 122.820 0.176 0.000 2.032 254 A HA -0.277 4.008 4.320 -0.058 0.000 0.221 254 A C 2.311 179.920 177.584 0.041 0.000 1.165 254 A CA 1.812 53.924 52.037 0.125 0.000 0.645 254 A CB -0.566 18.479 19.000 0.074 0.000 0.807 254 A HN 0.572 nan 8.150 nan 0.000 0.453 255 E N -1.603 118.546 120.200 -0.086 0.000 2.274 255 E HA -0.123 4.192 4.350 -0.058 0.000 0.194 255 E C 0.916 177.217 176.600 -0.498 0.000 0.996 255 E CA 1.023 57.199 56.400 -0.374 0.000 0.840 255 E CB -0.121 29.194 29.700 -0.643 0.000 0.772 255 E HN 0.662 nan 8.360 nan 0.000 0.491 256 F N -1.322 118.717 119.950 0.149 0.000 2.724 256 F HA 0.229 4.721 4.527 -0.059 0.000 0.306 256 F C -0.056 175.899 175.800 0.258 0.000 1.100 256 F CA -0.312 57.793 58.000 0.175 0.000 1.255 256 F CB 0.592 39.703 39.000 0.186 0.000 1.072 256 F HN -0.073 nan 8.300 nan 0.000 0.589 257 Y N 1.740 122.195 120.300 0.259 0.000 2.488 257 Y HA 0.402 4.917 4.550 -0.059 0.000 0.330 257 Y C -2.283 173.709 175.900 0.154 0.000 1.013 257 Y CA -2.866 55.377 58.100 0.237 0.000 1.304 257 Y CB 1.201 39.871 38.460 0.349 0.000 1.098 257 Y HN -0.146 nan 8.280 nan 0.000 0.498 258 P HA 0.018 nan 4.420 nan 0.000 0.219 258 P C 0.702 177.931 177.300 -0.120 0.000 1.150 258 P CA 0.939 63.986 63.100 -0.088 0.000 0.814 258 P CB 0.319 31.955 31.700 -0.106 0.000 0.787 259 G N 1.639 110.224 108.800 -0.358 0.000 2.614 259 G HA2 0.226 4.151 3.960 -0.058 0.000 0.239 259 G HA3 0.226 4.151 3.960 -0.058 0.000 0.239 259 G C -2.333 172.670 174.900 0.171 0.000 1.240 259 G CA -0.886 44.102 45.100 -0.186 0.000 0.842 259 G HN 0.051 nan 8.290 nan 0.000 0.584 260 P HA -0.002 nan 4.420 nan 0.000 0.264 260 P C -0.283 177.271 177.300 0.424 0.000 1.183 260 P CA 0.719 63.955 63.100 0.227 0.000 0.763 260 P CB 0.669 32.460 31.700 0.152 0.000 0.807 261 M N 1.641 121.402 119.600 0.269 0.000 2.716 261 M HA 0.729 5.174 4.480 -0.058 0.000 0.307 261 M C -0.258 176.050 176.300 0.014 0.000 1.223 261 M CA -0.852 54.559 55.300 0.184 0.000 0.871 261 M CB 2.697 35.353 32.600 0.094 0.000 1.739 261 M HN 0.364 nan 8.290 nan 0.000 0.475 262 A N 0.568 123.291 122.820 -0.162 0.000 2.572 262 A HA 0.917 5.202 4.320 -0.058 0.000 0.295 262 A C -0.874 176.538 177.584 -0.287 0.000 1.072 262 A CA -0.541 51.295 52.037 -0.335 0.000 0.691 262 A CB 2.298 20.762 19.000 -0.892 0.000 1.291 262 A HN 0.765 nan 8.150 nan 0.000 0.404 263 T N -1.389 112.993 114.554 -0.287 0.000 2.676 263 T HA 0.580 4.895 4.350 -0.058 0.000 0.308 263 T C 0.428 174.945 174.700 -0.306 0.000 1.740 263 T CA 0.936 62.893 62.100 -0.239 0.000 0.982 263 T CB 0.588 69.352 68.868 -0.174 0.000 1.724 263 T HN 2.639 nan 8.240 nan 0.000 0.497 264 G N 1.154 109.811 108.800 -0.240 0.000 2.284 264 G HA2 -0.183 3.742 3.960 -0.058 0.000 0.201 264 G HA3 -0.183 3.742 3.960 -0.058 0.000 0.201 264 G C 0.770 175.586 174.900 -0.139 0.000 0.998 264 G CA 1.230 46.178 45.100 -0.253 0.000 0.651 264 G HN 1.081 nan 8.290 nan 0.000 0.489 265 E N 0.439 120.543 120.200 -0.159 0.000 2.209 265 E HA -0.093 4.222 4.350 -0.058 0.000 0.196 265 E C 1.289 177.724 176.600 -0.276 0.000 0.993 265 E CA 1.253 57.558 56.400 -0.160 0.000 0.819 265 E CB -0.215 29.328 29.700 -0.262 0.000 0.745 265 E HN 0.409 nan 8.360 nan 0.000 0.477 266 N N 0.541 119.012 118.700 -0.382 0.000 2.251 266 N HA 0.199 4.904 4.740 -0.058 0.000 0.217 266 N C -0.674 174.157 175.510 -1.132 0.000 1.124 266 N CA 0.127 52.753 53.050 -0.707 0.000 0.843 266 N CB 0.701 38.985 38.487 -0.338 0.000 1.024 266 N HN 0.201 nan 8.380 nan 0.000 0.501 267 L N 0.661 121.412 121.223 -0.788 0.000 2.287 267 L HA 0.403 4.708 4.340 -0.058 0.000 0.287 267 L C -0.203 176.354 176.870 -0.521 0.000 1.022 267 L CA -0.548 53.998 54.840 -0.489 0.000 0.814 267 L CB 0.692 42.736 42.059 -0.026 0.000 1.217 267 L HN -0.070 nan 8.230 nan 0.000 0.420 268 F N 0.743 120.748 119.950 0.091 0.000 2.708 268 F HA 0.221 4.713 4.527 -0.059 0.000 0.300 268 F C 0.832 176.694 175.800 0.103 0.000 1.118 268 F CA -0.483 57.567 58.000 0.083 0.000 1.307 268 F CB 0.302 39.330 39.000 0.046 0.000 0.986 268 F HN 0.415 nan 8.300 nan 0.000 0.522 269 S N -2.445 113.303 115.700 0.080 0.000 2.596 269 S HA 0.277 4.712 4.470 -0.058 0.000 0.270 269 S C 0.351 174.814 174.600 -0.229 0.000 1.155 269 S CA -0.581 57.571 58.200 -0.080 0.000 0.827 269 S CB 0.924 63.852 63.200 -0.453 0.000 1.130 269 S HN 0.343 nan 8.310 nan 0.000 0.467 270 H N 0.421 119.346 119.070 -0.242 0.000 2.457 270 H HA 0.107 4.629 4.556 -0.057 0.000 0.294 270 H C 1.556 176.739 175.328 -0.242 0.000 1.064 270 H CA 1.718 57.588 56.048 -0.297 0.000 1.330 270 H CB -0.348 29.267 29.762 -0.245 0.000 1.395 270 H HN 0.562 nan 8.280 nan 0.000 0.541 271 Q N 0.688 120.060 119.800 -0.712 0.000 2.079 271 Q HA -0.104 4.201 4.340 -0.058 0.000 0.200 271 Q C 1.700 177.580 176.000 -0.199 0.000 0.974 271 Q CA 1.619 57.174 55.803 -0.414 0.000 0.840 271 Q CB 0.061 28.611 28.738 -0.313 0.000 0.898 271 Q HN 0.571 nan 8.270 nan 0.000 0.430 272 D N -0.213 120.096 120.400 -0.151 0.000 2.144 272 D HA -0.067 4.538 4.640 -0.058 0.000 0.200 272 D C 1.673 177.887 176.300 -0.143 0.000 0.978 272 D CA 1.210 55.183 54.000 -0.045 0.000 0.833 272 D CB -0.039 40.773 40.800 0.021 0.000 0.961 272 D HN 0.274 nan 8.370 nan 0.000 0.470 273 A N 1.092 123.716 122.820 -0.326 0.000 1.930 273 A HA -0.175 4.110 4.320 -0.058 0.000 0.217 273 A C 2.183 179.544 177.584 -0.371 0.000 1.175 273 A CA 1.338 53.087 52.037 -0.480 0.000 0.627 273 A CB -0.458 17.930 19.000 -1.020 0.000 0.815 273 A HN 0.109 nan 8.150 nan 0.000 0.443 274 R N -0.256 120.043 120.500 -0.335 0.000 2.096 274 R HA -0.142 4.163 4.340 -0.058 0.000 0.235 274 R C 1.628 177.650 176.300 -0.463 0.000 1.127 274 R CA 1.642 57.525 56.100 -0.362 0.000 0.968 274 R CB -0.266 29.921 30.300 -0.189 0.000 0.861 274 R HN 0.491 nan 8.270 nan 0.000 0.440 275 N N 0.838 119.309 118.700 -0.382 0.000 2.188 275 N HA -0.165 4.540 4.740 -0.058 0.000 0.184 275 N C 1.643 176.602 175.510 -0.919 0.000 1.018 275 N CA 0.878 53.627 53.050 -0.503 0.000 0.858 275 N CB -0.250 38.093 38.487 -0.240 0.000 0.989 275 N HN 0.195 nan 8.380 nan 0.000 0.426 276 L N 1.140 121.908 121.223 -0.758 0.000 2.046 276 L HA -0.004 4.301 4.340 -0.058 0.000 0.208 276 L C 1.873 178.473 176.870 -0.450 0.000 1.077 276 L CA 1.368 55.869 54.840 -0.564 0.000 0.747 276 L CB -0.544 41.447 42.059 -0.114 0.000 0.896 276 L HN 0.096 nan 8.230 nan 0.000 0.432 277 L N -1.100 119.809 121.223 -0.523 0.000 2.291 277 L HA -0.102 4.202 4.340 -0.058 0.000 0.214 277 L C 2.628 179.195 176.870 -0.506 0.000 1.120 277 L CA 0.815 55.334 54.840 -0.535 0.000 0.799 277 L CB -0.433 41.171 42.059 -0.759 0.000 0.925 277 L HN 0.264 nan 8.230 nan 0.000 0.446 278 R N -1.203 118.872 120.500 -0.708 0.000 2.100 278 R HA -0.039 4.266 4.340 -0.058 0.000 0.220 278 R C 1.371 177.218 176.300 -0.756 0.000 1.091 278 R CA 1.078 56.693 56.100 -0.808 0.000 0.986 278 R CB 0.161 29.681 30.300 -1.299 0.000 0.888 278 R HN 0.292 nan 8.270 nan 0.000 0.444 279 Y N -2.481 117.690 120.300 -0.216 0.000 2.432 279 Y HA 0.338 4.853 4.550 -0.058 0.000 0.252 279 Y C 1.949 177.848 175.900 -0.001 0.000 1.097 279 Y CA -0.208 57.836 58.100 -0.093 0.000 1.250 279 Y CB -0.122 38.295 38.460 -0.072 0.000 1.245 279 Y HN 0.005 nan 8.280 nan 0.000 0.522 280 G N 0.230 109.060 108.800 0.051 0.000 2.559 280 G HA2 0.132 4.057 3.960 -0.058 0.000 0.216 280 G HA3 0.132 4.057 3.960 -0.058 0.000 0.216 280 G C 1.645 176.616 174.900 0.119 0.000 1.126 280 G CA 0.529 45.714 45.100 0.141 0.000 0.778 280 G HN 0.579 nan 8.290 nan 0.000 0.543 281 G N -0.113 108.745 108.800 0.098 0.000 2.283 281 G HA2 -0.323 3.602 3.960 -0.058 0.000 0.280 281 G HA3 -0.323 3.602 3.960 -0.058 0.000 0.280 281 G C 0.414 175.384 174.900 0.117 0.000 1.029 281 G CA 0.607 45.768 45.100 0.102 0.000 0.840 281 G HN 0.467 nan 8.290 nan 0.000 0.505 282 M N -1.033 118.665 119.600 0.162 0.000 2.255 282 M HA 0.458 4.903 4.480 -0.058 0.000 0.336 282 M C 0.789 177.216 176.300 0.212 0.000 1.135 282 M CA -0.329 55.097 55.300 0.210 0.000 1.145 282 M CB 0.739 33.502 32.600 0.270 0.000 1.473 282 M HN 0.050 nan 8.290 nan 0.000 0.462 283 R N 2.672 123.221 120.500 0.083 0.000 2.205 283 R HA 0.215 4.520 4.340 -0.058 0.000 0.342 283 R C -1.740 174.325 176.300 -0.391 0.000 1.058 283 R CA -1.619 54.413 56.100 -0.113 0.000 0.904 283 R CB -0.190 30.049 30.300 -0.101 0.000 1.089 283 R HN 0.365 nan 8.270 nan 0.000 0.471 284 P HA -0.170 nan 4.420 nan 0.000 0.228 284 P C -0.083 176.684 177.300 -0.889 0.000 1.151 284 P CA 1.052 63.131 63.100 -1.702 0.000 0.770 284 P CB 0.407 30.963 31.700 -1.907 0.000 0.786 285 D N 0.223 120.295 120.400 -0.547 0.000 2.348 285 D HA -0.102 4.503 4.640 -0.058 0.000 0.211 285 D C 1.630 177.702 176.300 -0.379 0.000 0.998 285 D CA 0.579 54.346 54.000 -0.389 0.000 0.873 285 D CB -0.358 40.279 40.800 -0.272 0.000 0.925 285 D HN 0.352 nan 8.370 nan 0.000 0.524 286 R N -1.231 119.023 120.500 -0.409 0.000 2.591 286 R HA 0.233 4.538 4.340 -0.058 0.000 0.288 286 R C -0.442 175.509 176.300 -0.582 0.000 0.947 286 R CA -0.504 55.330 56.100 -0.444 0.000 1.085 286 R CB 0.116 30.265 30.300 -0.252 0.000 1.618 286 R HN -0.148 nan 8.270 nan 0.000 0.524 287 D N 0.815 120.963 120.400 -0.421 0.000 2.387 287 D HA 0.226 4.831 4.640 -0.058 0.000 0.251 287 D C -0.787 175.236 176.300 -0.461 0.000 1.141 287 D CA 0.171 53.986 54.000 -0.308 0.000 0.987 287 D CB 0.681 41.492 40.800 0.019 0.000 1.116 287 D HN 0.046 nan 8.370 nan 0.000 0.491 288 W N 0.043 121.272 121.300 -0.117 0.000 2.702 288 W HA 0.487 5.111 4.660 -0.060 0.000 0.331 288 W C -0.579 175.743 176.519 -0.328 0.000 1.049 288 W CA -0.755 56.465 57.345 -0.209 0.000 1.230 288 W CB 0.902 30.099 29.460 -0.440 0.000 1.408 288 W HN -0.080 nan 8.180 nan 0.000 0.492 289 L N 2.880 124.041 121.223 -0.105 0.000 2.272 289 L HA 0.351 4.656 4.340 -0.058 0.000 0.289 289 L C 0.487 177.071 176.870 -0.477 0.000 1.032 289 L CA -0.578 53.945 54.840 -0.529 0.000 0.810 289 L CB 1.147 42.807 42.059 -0.665 0.000 1.205 289 L HN 0.548 nan 8.230 nan 0.000 0.422 290 Q N 2.817 122.284 119.800 -0.556 0.000 2.225 290 Q HA 0.254 4.559 4.340 -0.058 0.000 0.259 290 Q C -0.802 175.148 176.000 -0.084 0.000 0.872 290 Q CA -0.447 55.218 55.803 -0.229 0.000 1.042 290 Q CB 0.194 28.858 28.738 -0.125 0.000 1.142 290 Q HN 0.422 nan 8.270 nan 0.000 0.463 291 F N 1.475 121.493 119.950 0.113 0.000 2.607 291 F HA -0.009 4.483 4.527 -0.059 0.000 0.374 291 F C 0.851 176.835 175.800 0.307 0.000 1.104 291 F CA -0.462 57.637 58.000 0.165 0.000 1.296 291 F CB 0.184 39.267 39.000 0.139 0.000 1.085 291 F HN -0.007 nan 8.300 nan 0.000 0.584 292 D N 2.351 123.047 120.400 0.492 0.000 2.414 292 D HA 0.175 4.780 4.640 -0.058 0.000 0.232 292 D C 0.817 177.356 176.300 0.398 0.000 1.070 292 D CA -0.733 53.523 54.000 0.428 0.000 0.839 292 D CB 1.067 42.170 40.800 0.504 0.000 1.079 292 D HN 0.649 nan 8.370 nan 0.000 0.521 293 C N 3.308 122.777 119.300 0.282 0.000 2.422 293 C HA 0.053 4.478 4.460 -0.058 0.000 0.279 293 C C 2.454 177.542 174.990 0.164 0.000 1.305 293 C CA 0.859 60.012 59.018 0.225 0.000 1.757 293 C CB -1.318 26.420 27.740 -0.003 0.000 1.962 293 C HN 0.607 nan 8.230 nan 0.000 0.499 294 A N 0.999 123.901 122.820 0.136 0.000 2.019 294 A HA 0.108 4.393 4.320 -0.058 0.000 0.219 294 A C 2.146 179.729 177.584 -0.002 0.000 1.164 294 A CA 1.727 53.747 52.037 -0.029 0.000 0.644 294 A CB -0.536 18.311 19.000 -0.254 0.000 0.805 294 A HN 0.760 nan 8.150 nan 0.000 0.449 295 L N -1.084 120.193 121.223 0.090 0.000 2.693 295 L HA 0.174 4.479 4.340 -0.058 0.000 0.235 295 L C 0.287 177.125 176.870 -0.053 0.000 1.127 295 L CA 0.068 54.873 54.840 -0.059 0.000 0.914 295 L CB 0.509 42.569 42.059 0.003 0.000 1.193 295 L HN 0.132 nan 8.230 nan 0.000 0.502 296 S N -0.756 115.025 115.700 0.136 0.000 2.422 296 S HA 0.284 4.719 4.470 -0.058 0.000 0.226 296 S C -0.442 174.335 174.600 0.296 0.000 1.242 296 S CA -0.473 57.853 58.200 0.211 0.000 1.231 296 S CB -0.048 63.377 63.200 0.376 0.000 1.067 296 S HN 0.352 nan 8.310 nan 0.000 0.462 297 Y N 0.271 120.684 120.300 0.188 0.000 4.490 297 Y HA -0.250 4.264 4.550 -0.061 0.000 0.233 297 Y C 1.171 177.306 175.900 0.392 0.000 1.101 297 Y CA 0.930 59.215 58.100 0.308 0.000 2.010 297 Y CB -2.092 36.653 38.460 0.475 0.000 1.622 297 Y HN 0.836 nan 8.280 nan 0.000 0.675 298 G N -0.409 108.591 108.800 0.333 0.000 2.750 298 G HA2 -0.155 3.770 3.960 -0.058 0.000 0.228 298 G HA3 -0.155 3.770 3.960 -0.058 0.000 0.228 298 G C 0.337 175.362 174.900 0.209 0.000 1.367 298 G CA -0.200 45.061 45.100 0.268 0.000 0.871 298 G HN 0.794 nan 8.290 nan 0.000 0.560 299 L N 0.023 121.296 121.223 0.084 0.000 2.141 299 L HA 0.037 4.342 4.340 -0.058 0.000 0.209 299 L C 3.003 179.889 176.870 0.027 0.000 1.094 299 L CA 2.967 57.740 54.840 -0.111 0.000 0.763 299 L CB -0.895 40.713 42.059 -0.752 0.000 0.908 299 L HN 0.752 nan 8.230 nan 0.000 0.437 300 C N -0.393 119.020 119.300 0.188 0.000 2.425 300 C HA -0.113 4.311 4.460 -0.058 0.000 0.277 300 C C 2.688 177.509 174.990 -0.282 0.000 1.280 300 C CA 1.010 60.021 59.018 -0.012 0.000 1.744 300 C CB -0.794 26.770 27.740 -0.293 0.000 1.989 300 C HN 0.666 nan 8.230 nan 0.000 0.491 301 E N -0.272 119.803 120.200 -0.208 0.000 2.086 301 E HA -0.131 4.184 4.350 -0.058 0.000 0.190 301 E C 1.868 178.452 176.600 -0.026 0.000 0.975 301 E CA 0.953 57.263 56.400 -0.150 0.000 0.813 301 E CB -0.609 29.173 29.700 0.136 0.000 0.768 301 E HN 0.659 nan 8.360 nan 0.000 0.457 302 Y N 1.412 121.686 120.300 -0.043 0.000 2.241 302 Y HA -0.251 4.263 4.550 -0.060 0.000 0.286 302 Y C 2.027 177.890 175.900 -0.061 0.000 1.166 302 Y CA 2.207 60.288 58.100 -0.032 0.000 1.203 302 Y CB 0.030 38.483 38.460 -0.013 0.000 0.977 302 Y HN 0.170 nan 8.280 nan 0.000 0.529 303 Q N -0.661 119.166 119.800 0.045 0.000 2.167 303 Q HA -0.189 4.116 4.340 -0.058 0.000 0.202 303 Q C 2.284 178.222 176.000 -0.104 0.000 0.970 303 Q CA 1.359 57.170 55.803 0.013 0.000 0.855 303 Q CB -0.148 28.628 28.738 0.064 0.000 0.911 303 Q HN 0.495 nan 8.270 nan 0.000 0.438 304 R N -0.334 120.048 120.500 -0.197 0.000 2.090 304 R HA -0.046 4.259 4.340 -0.058 0.000 0.228 304 R C 2.269 178.400 176.300 -0.281 0.000 1.110 304 R CA 1.422 57.336 56.100 -0.310 0.000 0.973 304 R CB -0.118 29.858 30.300 -0.540 0.000 0.869 304 R HN 0.175 nan 8.270 nan 0.000 0.440 305 T N 1.612 116.000 114.554 -0.277 0.000 2.746 305 T HA -0.082 4.233 4.350 -0.058 0.000 0.267 305 T C 1.819 176.340 174.700 -0.298 0.000 1.039 305 T CA 0.949 62.847 62.100 -0.337 0.000 1.142 305 T CB -0.093 68.447 68.868 -0.548 0.000 0.866 305 T HN 0.133 nan 8.240 nan 0.000 0.444 306 L N 0.676 121.725 121.223 -0.291 0.000 2.083 306 L HA -0.101 4.204 4.340 -0.058 0.000 0.209 306 L C 2.779 179.608 176.870 -0.069 0.000 1.083 306 L CA 1.158 55.904 54.840 -0.156 0.000 0.752 306 L CB -0.392 41.618 42.059 -0.081 0.000 0.899 306 L HN 0.201 nan 8.230 nan 0.000 0.433 307 E N -0.022 120.127 120.200 -0.084 0.000 2.106 307 E HA -0.149 4.166 4.350 -0.058 0.000 0.192 307 E C 2.096 178.674 176.600 -0.037 0.000 0.984 307 E CA 0.965 57.332 56.400 -0.055 0.000 0.806 307 E CB -0.098 29.547 29.700 -0.091 0.000 0.750 307 E HN 0.191 nan 8.360 nan 0.000 0.458 308 V N 0.755 120.632 119.914 -0.060 0.000 2.343 308 V HA -0.241 3.844 4.120 -0.058 0.000 0.247 308 V C 2.399 178.539 176.094 0.076 0.000 1.051 308 V CA 1.430 63.734 62.300 0.007 0.000 1.036 308 V CB -0.464 31.320 31.823 -0.065 0.000 0.654 308 V HN 0.336 nan 8.190 nan 0.000 0.451 309 L N -0.164 121.063 121.223 0.006 0.000 2.042 309 L HA -0.263 4.042 4.340 -0.058 0.000 0.210 309 L C 2.547 179.521 176.870 0.173 0.000 1.076 309 L CA 2.183 57.072 54.840 0.081 0.000 0.749 309 L CB -0.847 41.261 42.059 0.083 0.000 0.893 309 L HN 0.368 nan 8.230 nan 0.000 0.432 310 K N -0.138 120.320 120.400 0.096 0.000 2.063 310 K HA -0.165 4.120 4.320 -0.058 0.000 0.208 310 K C 1.903 178.530 176.600 0.045 0.000 1.048 310 K CA 1.865 58.194 56.287 0.071 0.000 0.928 310 K CB 0.012 32.533 32.500 0.035 0.000 0.713 310 K HN 0.190 nan 8.250 nan 0.000 0.442 311 T N -0.206 114.361 114.554 0.023 0.000 3.035 311 T HA -0.050 4.265 4.350 -0.058 0.000 0.268 311 T C 0.822 175.378 174.700 -0.240 0.000 1.109 311 T CA 0.778 62.820 62.100 -0.096 0.000 1.119 311 T CB -0.100 68.698 68.868 -0.117 0.000 0.900 311 T HN 0.329 nan 8.240 nan 0.000 0.503 312 H N -0.478 118.630 119.070 0.064 0.000 2.592 312 H HA 0.352 4.873 4.556 -0.059 0.000 0.279 312 H C 1.690 177.144 175.328 0.209 0.000 1.089 312 H CA 0.333 56.456 56.048 0.125 0.000 1.150 312 H CB 0.534 30.371 29.762 0.126 0.000 1.575 312 H HN 0.456 nan 8.280 nan 0.000 0.547 313 G N 0.974 109.890 108.800 0.194 0.000 2.143 313 G HA2 -0.254 3.671 3.960 -0.058 0.000 0.248 313 G HA3 -0.254 3.671 3.960 -0.058 0.000 0.248 313 G C -0.456 174.490 174.900 0.077 0.000 0.991 313 G CA -0.015 45.143 45.100 0.095 0.000 0.689 313 G HN 0.253 nan 8.290 nan 0.000 0.522 314 W N 0.441 121.746 121.300 0.010 0.000 2.449 314 W HA 0.699 5.324 4.660 -0.058 0.000 0.331 314 W C 0.741 177.256 176.519 -0.005 0.000 1.119 314 W CA -0.181 57.159 57.345 -0.007 0.000 1.240 314 W CB 1.567 31.027 29.460 0.001 0.000 1.251 314 W HN 0.242 nan 8.180 nan 0.000 0.576 315 S N 2.639 118.450 115.700 0.186 0.000 2.554 315 S HA 0.316 4.751 4.470 -0.058 0.000 0.278 315 S C -1.595 173.112 174.600 0.178 0.000 1.242 315 S CA -1.423 56.853 58.200 0.126 0.000 1.051 315 S CB 1.118 64.344 63.200 0.044 0.000 0.986 315 S HN 0.216 nan 8.310 nan 0.000 0.502 316 P HA -0.051 nan 4.420 nan 0.000 0.225 316 P C 1.219 178.629 177.300 0.185 0.000 1.148 316 P CA 0.808 64.003 63.100 0.157 0.000 0.779 316 P CB -0.041 31.732 31.700 0.121 0.000 0.780 317 S N -1.344 114.453 115.700 0.162 0.000 2.603 317 S HA -0.015 4.420 4.470 -0.058 0.000 0.229 317 S C 1.670 176.422 174.600 0.253 0.000 0.972 317 S CA 0.385 58.700 58.200 0.191 0.000 0.935 317 S CB -0.630 62.651 63.200 0.134 0.000 0.769 317 S HN 0.027 nan 8.310 nan 0.000 0.536 318 R N 0.205 120.839 120.500 0.224 0.000 2.310 318 R HA 0.267 4.572 4.340 -0.058 0.000 0.202 318 R C -0.185 176.336 176.300 0.368 0.000 0.933 318 R CA -0.028 56.205 56.100 0.222 0.000 1.054 318 R CB -0.838 29.631 30.300 0.282 0.000 0.985 318 R HN 0.412 nan 8.270 nan 0.000 0.489 319 C N 1.534 121.034 119.300 0.334 0.000 2.307 319 C HA 0.528 4.953 4.460 -0.058 0.000 0.340 319 C C 0.670 175.845 174.990 0.308 0.000 1.275 319 C CA -0.607 58.582 59.018 0.285 0.000 1.811 319 C CB 0.081 28.000 27.740 0.298 0.000 2.372 319 C HN 0.267 nan 8.230 nan 0.000 0.531 320 I N 4.914 125.622 120.570 0.230 0.000 2.641 320 I HA 0.223 4.357 4.170 -0.058 0.000 0.275 320 I C -2.413 173.793 176.117 0.148 0.000 1.129 320 I CA -1.482 59.938 61.300 0.200 0.000 1.094 320 I CB 1.196 39.299 38.000 0.171 0.000 1.232 320 I HN 0.324 nan 8.210 nan 0.000 0.503 321 P HA -0.094 nan 4.420 nan 0.000 0.264 321 P C -0.403 176.961 177.300 0.105 0.000 1.179 321 P CA 0.493 63.664 63.100 0.118 0.000 0.763 321 P CB 0.296 32.005 31.700 0.015 0.000 0.806 322 H N 1.815 120.932 119.070 0.079 0.000 2.508 322 H HA 0.386 4.906 4.556 -0.059 0.000 0.358 322 H C 1.265 176.652 175.328 0.098 0.000 1.212 322 H CA 0.665 56.781 56.048 0.114 0.000 1.356 322 H CB 0.696 30.561 29.762 0.171 0.000 1.525 322 H HN 0.688 nan 8.280 nan 0.000 0.578 323 G N 0.705 109.107 108.800 -0.664 0.000 2.391 323 G HA2 -0.229 3.696 3.960 -0.058 0.000 0.204 323 G HA3 -0.229 3.696 3.960 -0.058 0.000 0.204 323 G C 1.071 176.052 174.900 0.135 0.000 1.012 323 G CA 0.429 45.449 45.100 -0.134 0.000 0.651 323 G HN 1.632 nan 8.290 nan 0.000 0.494 324 G N 0.243 108.928 108.800 -0.193 0.000 2.283 324 G HA2 0.066 3.991 3.960 -0.058 0.000 0.280 324 G HA3 0.066 3.991 3.960 -0.058 0.000 0.280 324 G C 0.119 175.039 174.900 0.033 0.000 1.029 324 G CA 1.646 46.642 45.100 -0.174 0.000 0.840 324 G HN 2.399 nan 8.290 nan 0.000 0.505 325 H N -3.963 115.164 119.070 0.095 0.000 2.616 325 H HA 0.755 5.276 4.556 -0.058 0.000 0.353 325 H C 1.089 176.467 175.328 0.082 0.000 1.170 325 H CA -0.864 55.281 56.048 0.161 0.000 1.212 325 H CB 0.765 30.582 29.762 0.093 0.000 1.653 325 H HN 0.002 nan 8.280 nan 0.000 0.537 326 Q N 0.536 120.536 119.800 0.333 0.000 2.226 326 Q HA -0.099 4.206 4.340 -0.058 0.000 0.204 326 Q C 1.835 177.885 176.000 0.083 0.000 0.975 326 Q CA 1.557 57.455 55.803 0.158 0.000 0.866 326 Q CB -0.189 28.600 28.738 0.086 0.000 0.915 326 Q HN 0.755 nan 8.270 nan 0.000 0.440 327 M N -0.205 119.521 119.600 0.209 0.000 2.086 327 M HA -0.155 4.290 4.480 -0.058 0.000 0.261 327 M C 1.798 178.128 176.300 0.049 0.000 1.067 327 M CA 1.706 57.064 55.300 0.096 0.000 1.116 327 M CB -0.372 32.265 32.600 0.061 0.000 1.348 327 M HN 0.051 nan 8.290 nan 0.000 0.407 328 S N 0.432 116.168 115.700 0.061 0.000 2.368 328 S HA -0.101 4.334 4.470 -0.058 0.000 0.225 328 S C 1.866 176.408 174.600 -0.097 0.000 1.030 328 S CA 1.575 59.689 58.200 -0.142 0.000 0.999 328 S CB -0.641 62.355 63.200 -0.341 0.000 0.844 328 S HN 0.558 nan 8.310 nan 0.000 0.459 329 L N 1.813 123.006 121.223 -0.050 0.000 2.043 329 L HA -0.200 4.105 4.340 -0.058 0.000 0.212 329 L C 2.399 179.241 176.870 -0.047 0.000 1.075 329 L CA 1.129 55.954 54.840 -0.026 0.000 0.752 329 L CB -0.662 41.418 42.059 0.035 0.000 0.891 329 L HN 0.361 nan 8.230 nan 0.000 0.432 330 N N 0.171 118.864 118.700 -0.013 0.000 2.142 330 N HA -0.129 4.576 4.740 -0.058 0.000 0.186 330 N C 1.937 177.455 175.510 0.013 0.000 1.023 330 N CA 1.448 54.531 53.050 0.055 0.000 0.852 330 N CB -0.065 38.466 38.487 0.074 0.000 0.998 330 N HN 0.346 nan 8.380 nan 0.000 0.424 331 I N 1.343 121.865 120.570 -0.079 0.000 2.226 331 I HA -0.213 3.922 4.170 -0.058 0.000 0.245 331 I C 2.502 178.580 176.117 -0.064 0.000 1.100 331 I CA 0.753 61.976 61.300 -0.128 0.000 1.374 331 I CB -0.350 37.489 38.000 -0.269 0.000 1.057 331 I HN 0.044 nan 8.210 nan 0.000 0.413 332 A N 1.023 123.814 122.820 -0.049 0.000 1.865 332 A HA -0.195 4.090 4.320 -0.058 0.000 0.217 332 A C 2.573 180.154 177.584 -0.005 0.000 1.191 332 A CA 2.074 54.111 52.037 0.000 0.000 0.623 332 A CB -0.950 18.056 19.000 0.010 0.000 0.826 332 A HN 0.426 nan 8.150 nan 0.000 0.444 333 A N -0.853 121.932 122.820 -0.057 0.000 1.933 333 A HA 0.135 4.420 4.320 -0.058 0.000 0.218 333 A C 2.351 179.942 177.584 0.013 0.000 1.175 333 A CA 2.002 53.973 52.037 -0.110 0.000 0.628 333 A CB -1.187 17.559 19.000 -0.423 0.000 0.814 333 A HN 0.731 nan 8.150 nan 0.000 0.444 334 G N -0.899 107.948 108.800 0.077 0.000 2.426 334 G HA2 0.108 4.033 3.960 -0.058 0.000 0.214 334 G HA3 0.108 4.033 3.960 -0.058 0.000 0.214 334 G C 1.286 176.190 174.900 0.006 0.000 1.156 334 G CA 0.715 45.877 45.100 0.105 0.000 0.802 334 G HN 0.406 nan 8.290 nan 0.000 0.534 335 L N 0.269 121.466 121.223 -0.043 0.000 2.640 335 L HA 0.331 4.636 4.340 -0.058 0.000 0.230 335 L C 1.526 178.397 176.870 0.002 0.000 1.123 335 L CA 0.266 55.054 54.840 -0.087 0.000 0.900 335 L CB 0.258 42.218 42.059 -0.165 0.000 1.146 335 L HN 0.307 nan 8.230 nan 0.000 0.484 336 G N 1.425 110.246 108.800 0.035 0.000 2.248 336 G HA2 -0.236 3.689 3.960 -0.058 0.000 0.263 336 G HA3 -0.236 3.689 3.960 -0.058 0.000 0.263 336 G C 0.058 175.022 174.900 0.107 0.000 1.082 336 G CA -0.165 44.976 45.100 0.068 0.000 0.863 336 G HN 0.197 nan 8.290 nan 0.000 0.495 337 L N -0.791 120.505 121.223 0.121 0.000 2.479 337 L HA 0.515 4.820 4.340 -0.058 0.000 0.248 337 L C 2.093 179.089 176.870 0.210 0.000 1.205 337 L CA 0.040 54.986 54.840 0.178 0.000 0.817 337 L CB 0.302 42.467 42.059 0.176 0.000 1.162 337 L HN 0.216 nan 8.230 nan 0.000 0.486 338 G N -0.787 108.186 108.800 0.288 0.000 2.534 338 G HA2 0.350 4.274 3.960 -0.058 0.000 0.217 338 G HA3 0.350 4.274 3.960 -0.058 0.000 0.217 338 G C 0.543 175.653 174.900 0.351 0.000 1.128 338 G CA 0.746 46.066 45.100 0.366 0.000 0.784 338 G HN 0.949 nan 8.290 nan 0.000 0.542 339 G N -1.135 107.845 108.800 0.301 0.000 2.350 339 G HA2 0.264 4.189 3.960 -0.058 0.000 0.276 339 G HA3 0.264 4.189 3.960 -0.058 0.000 0.276 339 G C -1.791 173.208 174.900 0.165 0.000 1.313 339 G CA -0.273 45.006 45.100 0.300 0.000 0.903 339 G HN 0.436 nan 8.290 nan 0.000 0.490 340 N N -0.648 118.089 118.700 0.061 0.000 2.494 340 N HA 0.417 5.122 4.740 -0.058 0.000 0.270 340 N C -1.025 174.357 175.510 -0.213 0.000 1.285 340 N CA -0.535 52.488 53.050 -0.045 0.000 0.812 340 N CB 2.616 41.051 38.487 -0.087 0.000 1.557 340 N HN 0.640 nan 8.380 nan 0.000 0.487 341 E N 0.584 120.577 120.200 -0.345 0.000 2.349 341 E HA 0.320 4.635 4.350 -0.058 0.000 0.262 341 E C -1.332 174.756 176.600 -0.854 0.000 1.088 341 E CA -0.260 55.598 56.400 -0.903 0.000 0.899 341 E CB 1.193 30.471 29.700 -0.702 0.000 1.044 341 E HN 0.365 nan 8.360 nan 0.000 0.420 342 S N 2.118 117.136 115.700 -1.136 0.000 2.536 342 S HA 0.429 4.864 4.470 -0.058 0.000 0.271 342 S C -1.929 172.116 174.600 -0.925 0.000 1.134 342 S CA -0.615 57.101 58.200 -0.806 0.000 0.897 342 S CB 0.550 63.486 63.200 -0.440 0.000 1.094 342 S HN 0.476 nan 8.310 nan 0.000 0.473 343 Y N 3.577 123.663 120.300 -0.356 0.000 2.787 343 Y HA 0.364 4.878 4.550 -0.059 0.000 0.352 343 Y C -2.049 173.706 175.900 -0.241 0.000 1.027 343 Y CA -1.752 56.163 58.100 -0.309 0.000 1.219 343 Y CB 0.819 39.168 38.460 -0.183 0.000 1.110 343 Y HN 0.476 nan 8.280 nan 0.000 0.614 344 P HA -0.198 nan 4.420 nan 0.000 0.214 344 P C -0.075 177.250 177.300 0.041 0.000 1.172 344 P CA 1.923 65.054 63.100 0.052 0.000 0.925 344 P CB 0.288 32.115 31.700 0.211 0.000 0.793 345 D N -0.530 119.900 120.400 0.050 0.000 2.551 345 D HA 0.369 4.974 4.640 -0.058 0.000 0.294 345 D C -0.165 176.031 176.300 -0.174 0.000 1.201 345 D CA 0.022 53.995 54.000 -0.044 0.000 0.941 345 D CB 0.349 41.127 40.800 -0.037 0.000 0.995 345 D HN 0.171 nan 8.370 nan 0.000 0.502 346 L N 0.106 121.172 121.223 -0.262 0.000 2.703 346 L HA 0.142 4.447 4.340 -0.058 0.000 0.257 346 L C -0.403 176.161 176.870 -0.510 0.000 0.923 346 L CA -0.920 53.548 54.840 -0.621 0.000 0.936 346 L CB 1.690 43.138 42.059 -1.018 0.000 1.482 346 L HN 0.253 nan 8.230 nan 0.000 0.432 347 F N -0.175 119.678 119.950 -0.161 0.000 3.069 347 F HA -0.263 4.230 4.527 -0.058 0.000 0.285 347 F C 0.911 176.676 175.800 -0.059 0.000 0.827 347 F CA 0.060 57.997 58.000 -0.106 0.000 1.108 347 F CB -1.072 37.819 39.000 -0.182 0.000 1.252 347 F HN 0.559 nan 8.300 nan 0.000 0.483 348 Q N 1.887 121.691 119.800 0.007 0.000 2.368 348 Q HA 0.161 4.466 4.340 -0.058 0.000 0.237 348 Q C -0.932 174.930 176.000 -0.231 0.000 0.987 348 Q CA -1.246 54.492 55.803 -0.107 0.000 0.896 348 Q CB 0.423 29.095 28.738 -0.109 0.000 1.241 348 Q HN 0.038 nan 8.270 nan 0.000 0.485 349 P HA -0.035 nan 4.420 nan 0.000 0.245 349 P C -0.520 176.464 177.300 -0.526 0.000 1.212 349 P CA 0.324 63.144 63.100 -0.466 0.000 0.774 349 P CB 0.165 31.580 31.700 -0.476 0.000 0.999 350 Y N 1.512 121.632 120.300 -0.300 0.000 2.605 350 Y HA 0.366 4.881 4.550 -0.060 0.000 0.336 350 Y C 1.860 177.656 175.900 -0.173 0.000 1.111 350 Y CA 1.269 59.005 58.100 -0.607 0.000 1.422 350 Y CB -0.331 37.569 38.460 -0.934 0.000 1.193 350 Y HN 0.210 nan 8.280 nan 0.000 0.526 351 G N 0.937 109.876 108.800 0.232 0.000 2.416 351 G HA2 0.367 4.291 3.960 -0.058 0.000 0.203 351 G HA3 0.367 4.291 3.960 -0.058 0.000 0.203 351 G C -0.020 174.939 174.900 0.098 0.000 1.227 351 G CA -0.413 44.906 45.100 0.366 0.000 1.041 351 G HN 1.616 nan 8.290 nan 0.000 0.546 352 G N -1.831 106.872 108.800 -0.160 0.000 2.593 352 G HA2 0.367 4.292 3.960 -0.058 0.000 0.237 352 G HA3 0.367 4.292 3.960 -0.058 0.000 0.237 352 G C -0.283 174.246 174.900 -0.620 0.000 1.312 352 G CA 0.552 45.354 45.100 -0.496 0.000 0.896 352 G HN 1.873 nan 8.290 nan 0.000 0.574 353 F N 0.186 120.190 119.950 0.091 0.000 2.593 353 F HA 0.669 5.160 4.527 -0.060 0.000 0.320 353 F C -1.952 173.891 175.800 0.071 0.000 1.060 353 F CA -2.001 56.040 58.000 0.067 0.000 0.940 353 F CB 1.240 40.254 39.000 0.022 0.000 1.268 353 F HN 0.354 nan 8.300 nan 0.000 0.475 354 P HA -0.015 nan 4.420 nan 0.000 0.267 354 P C -0.873 176.510 177.300 0.138 0.000 1.195 354 P CA 0.113 63.313 63.100 0.166 0.000 0.773 354 P CB 0.418 32.196 31.700 0.129 0.000 0.837 355 D N 1.213 121.673 120.400 0.099 0.000 2.450 355 D HA 0.295 4.900 4.640 -0.058 0.000 0.247 355 D C 1.454 177.789 176.300 0.058 0.000 1.162 355 D CA 1.687 55.732 54.000 0.075 0.000 0.879 355 D CB 0.261 41.095 40.800 0.056 0.000 1.163 355 D HN 0.595 nan 8.370 nan 0.000 0.472 356 G N 1.451 110.280 108.800 0.050 0.000 3.141 356 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.205 356 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.205 356 G C 0.211 175.119 174.900 0.014 0.000 1.924 356 G CA -0.183 44.933 45.100 0.027 0.000 1.573 356 G HN 0.698 nan 8.290 nan 0.000 0.591 357 V N 5.406 125.326 119.914 0.009 0.000 2.625 357 V HA 0.436 4.521 4.120 -0.058 0.000 0.305 357 V C 1.023 177.074 176.094 -0.072 0.000 1.055 357 V CA 1.255 63.530 62.300 -0.042 0.000 1.209 357 V CB 0.174 31.963 31.823 -0.058 0.000 0.877 357 V HN 0.916 nan 8.190 nan 0.000 0.489 358 R N 4.914 125.336 120.500 -0.129 0.000 2.923 358 R HA 0.640 4.945 4.340 -0.058 0.000 0.252 358 R C -1.285 174.833 176.300 -0.304 0.000 1.130 358 R CA -0.867 55.133 56.100 -0.166 0.000 1.043 358 R CB 1.375 31.613 30.300 -0.104 0.000 1.205 358 R HN 0.381 nan 8.270 nan 0.000 0.495 359 V N 1.971 121.666 119.914 -0.364 0.000 2.372 359 V HA 0.171 4.256 4.120 -0.058 0.000 0.261 359 V C 0.016 175.915 176.094 -0.325 0.000 1.055 359 V CA -0.052 61.954 62.300 -0.489 0.000 0.930 359 V CB 0.302 31.598 31.823 -0.878 0.000 1.031 359 V HN 0.617 nan 8.190 nan 0.000 0.479 360 E N 5.276 125.344 120.200 -0.220 0.000 2.141 360 E HA 0.357 4.672 4.350 -0.058 0.000 0.259 360 E C -0.493 176.074 176.600 -0.054 0.000 0.883 360 E CA -0.590 55.735 56.400 -0.126 0.000 0.744 360 E CB 0.858 30.499 29.700 -0.099 0.000 1.150 360 E HN 0.651 nan 8.360 nan 0.000 0.420 361 N N 2.120 120.801 118.700 -0.033 0.000 2.753 361 N HA -0.162 4.543 4.740 -0.058 0.000 0.252 361 N C 0.650 176.282 175.510 0.203 0.000 1.071 361 N CA 0.995 54.083 53.050 0.064 0.000 0.690 361 N CB -1.192 37.331 38.487 0.060 0.000 0.906 361 N HN 1.034 nan 8.380 nan 0.000 0.552 362 G N -0.604 108.211 108.800 0.024 0.000 2.244 362 G HA2 -0.348 3.577 3.960 -0.058 0.000 0.274 362 G HA3 -0.348 3.577 3.960 -0.058 0.000 0.274 362 G C -0.051 174.701 174.900 -0.246 0.000 1.002 362 G CA 1.514 46.579 45.100 -0.057 0.000 0.740 362 G HN 0.849 nan 8.290 nan 0.000 0.516 363 H N -1.233 117.757 119.070 -0.134 0.000 2.928 363 H HA 0.718 5.239 4.556 -0.059 0.000 0.371 363 H C 0.182 175.346 175.328 -0.273 0.000 1.186 363 H CA -0.298 55.666 56.048 -0.141 0.000 1.134 363 H CB 1.664 31.400 29.762 -0.044 0.000 1.824 363 H HN 0.560 nan 8.280 nan 0.000 0.554 364 I N -2.127 118.335 120.570 -0.180 0.000 3.042 364 I HA 0.712 4.847 4.170 -0.058 0.000 0.310 364 I C -0.819 175.186 176.117 -0.186 0.000 1.117 364 I CA -0.550 60.555 61.300 -0.324 0.000 1.003 364 I CB 2.406 39.986 38.000 -0.702 0.000 1.228 364 I HN 0.445 nan 8.210 nan 0.000 0.443 365 T N 4.841 119.290 114.554 -0.175 0.000 2.786 365 T HA 0.474 4.789 4.350 -0.058 0.000 0.283 365 T C -0.110 174.514 174.700 -0.126 0.000 0.992 365 T CA -0.468 61.556 62.100 -0.127 0.000 0.954 365 T CB 0.937 69.753 68.868 -0.086 0.000 0.934 365 T HN 0.465 nan 8.240 nan 0.000 0.440 366 M N 5.931 125.422 119.600 -0.182 0.000 2.356 366 M HA 0.175 4.620 4.480 -0.058 0.000 0.348 366 M C -1.967 174.332 176.300 -0.001 0.000 1.595 366 M CA -2.250 52.946 55.300 -0.173 0.000 1.095 366 M CB -0.438 31.819 32.600 -0.572 0.000 1.963 366 M HN 0.319 nan 8.290 nan 0.000 0.459 367 P HA 0.114 nan 4.420 nan 0.000 0.274 367 P C -0.631 176.795 177.300 0.210 0.000 1.231 367 P CA -0.262 62.905 63.100 0.111 0.000 0.790 367 P CB 0.965 32.710 31.700 0.075 0.000 0.951 368 D N 2.221 122.721 120.400 0.167 0.000 2.688 368 D HA 0.171 4.776 4.640 -0.058 0.000 0.228 368 D C 0.201 176.536 176.300 0.059 0.000 1.116 368 D CA 0.292 54.372 54.000 0.133 0.000 1.023 368 D CB -0.164 40.682 40.800 0.077 0.000 1.100 368 D HN 0.234 nan 8.370 nan 0.000 0.487 369 L N 2.268 123.538 121.223 0.078 0.000 2.357 369 L HA 0.336 4.641 4.340 -0.058 0.000 0.273 369 L C -1.881 174.988 176.870 -0.002 0.000 1.080 369 L CA -1.874 52.987 54.840 0.035 0.000 0.803 369 L CB 1.111 43.199 42.059 0.049 0.000 1.174 369 L HN -0.058 nan 8.230 nan 0.000 0.443 370 P HA 0.133 nan 4.420 nan 0.000 0.271 370 P C 0.351 177.646 177.300 -0.008 0.000 1.216 370 P CA 0.518 63.605 63.100 -0.022 0.000 0.776 370 P CB 1.148 32.843 31.700 -0.008 0.000 0.881 371 G N 2.823 111.615 108.800 -0.014 0.000 2.539 371 G HA2 -0.311 3.614 3.960 -0.058 0.000 0.256 371 G HA3 -0.311 3.614 3.960 -0.058 0.000 0.256 371 G C 0.891 175.776 174.900 -0.026 0.000 1.233 371 G CA 0.097 45.201 45.100 0.008 0.000 0.936 371 G HN 0.431 nan 8.290 nan 0.000 0.571 372 I N 1.777 122.291 120.570 -0.094 0.000 2.493 372 I HA 0.181 4.316 4.170 -0.058 0.000 0.254 372 I C 2.350 178.317 176.117 -0.250 0.000 1.160 372 I CA 1.730 62.873 61.300 -0.262 0.000 1.445 372 I CB -0.437 37.151 38.000 -0.686 0.000 1.086 372 I HN 1.958 nan 8.210 nan 0.000 0.433 373 G N -0.064 108.641 108.800 -0.158 0.000 2.134 373 G HA2 -0.266 3.659 3.960 -0.058 0.000 0.209 373 G HA3 -0.266 3.659 3.960 -0.058 0.000 0.209 373 G C 0.619 175.542 174.900 0.038 0.000 0.993 373 G CA -0.215 44.864 45.100 -0.036 0.000 0.669 373 G HN 0.335 nan 8.290 nan 0.000 0.519 374 F N 0.609 120.648 119.950 0.149 0.000 2.202 374 F HA -0.036 4.455 4.527 -0.060 0.000 0.301 374 F C 2.533 178.373 175.800 0.067 0.000 1.082 374 F CA 1.410 59.509 58.000 0.166 0.000 1.313 374 F CB 0.024 39.182 39.000 0.264 0.000 1.024 374 F HN 0.249 nan 8.300 nan 0.000 0.495 375 E N 0.221 120.474 120.200 0.090 0.000 2.209 375 E HA -0.163 4.152 4.350 -0.058 0.000 0.196 375 E C 2.357 178.898 176.600 -0.100 0.000 0.993 375 E CA 1.036 57.254 56.400 -0.304 0.000 0.819 375 E CB -0.762 28.692 29.700 -0.410 0.000 0.745 375 E HN 0.378 nan 8.360 nan 0.000 0.477 376 G N 0.237 109.050 108.800 0.022 0.000 2.509 376 G HA2 -0.218 3.706 3.960 -0.058 0.000 0.218 376 G HA3 -0.218 3.706 3.960 -0.058 0.000 0.218 376 G C 0.626 175.577 174.900 0.085 0.000 1.124 376 G CA 0.046 45.176 45.100 0.050 0.000 0.776 376 G HN 0.100 nan 8.290 nan 0.000 0.547 377 K N 1.262 121.738 120.400 0.127 0.000 2.357 377 K HA 0.289 4.574 4.320 -0.058 0.000 0.251 377 K C 1.741 178.410 176.600 0.116 0.000 1.069 377 K CA 0.148 56.507 56.287 0.121 0.000 0.994 377 K CB 0.679 33.269 32.500 0.150 0.000 1.411 377 K HN 0.149 nan 8.250 nan 0.000 0.450 378 S N 2.755 118.511 115.700 0.093 0.000 2.368 378 S HA -0.266 4.169 4.470 -0.058 0.000 0.226 378 S C 1.406 176.036 174.600 0.050 0.000 1.044 378 S CA 1.930 60.191 58.200 0.101 0.000 1.062 378 S CB -0.374 62.866 63.200 0.067 0.000 0.931 378 S HN 0.815 nan 8.310 nan 0.000 0.440 379 D N 1.264 121.660 120.400 -0.007 0.000 2.263 379 D HA -0.084 4.521 4.640 -0.058 0.000 0.208 379 D C 2.016 178.228 176.300 -0.146 0.000 0.971 379 D CA 0.838 54.793 54.000 -0.075 0.000 0.867 379 D CB -0.405 40.340 40.800 -0.092 0.000 0.929 379 D HN 0.512 nan 8.370 nan 0.000 0.492 380 L N -0.953 120.198 121.223 -0.119 0.000 2.145 380 L HA -0.078 4.227 4.340 -0.058 0.000 0.201 380 L C 2.498 179.289 176.870 -0.131 0.000 1.075 380 L CA 0.458 55.172 54.840 -0.210 0.000 0.773 380 L CB -0.299 41.676 42.059 -0.139 0.000 0.936 380 L HN -0.121 nan 8.230 nan 0.000 0.451 381 Y N 1.380 121.602 120.300 -0.131 0.000 2.256 381 Y HA -0.322 4.191 4.550 -0.060 0.000 0.288 381 Y C 2.600 178.405 175.900 -0.159 0.000 1.155 381 Y CA 1.947 59.961 58.100 -0.144 0.000 1.203 381 Y CB -0.258 38.181 38.460 -0.035 0.000 0.980 381 Y HN 0.132 nan 8.280 nan 0.000 0.530 382 K N 0.015 120.294 120.400 -0.202 0.000 2.032 382 K HA -0.275 4.010 4.320 -0.058 0.000 0.209 382 K C 1.995 178.427 176.600 -0.281 0.000 1.048 382 K CA 2.022 58.163 56.287 -0.243 0.000 0.927 382 K CB -0.181 32.244 32.500 -0.126 0.000 0.712 382 K HN 0.211 nan 8.250 nan 0.000 0.441 383 E N 0.448 120.504 120.200 -0.240 0.000 2.077 383 E HA -0.131 4.184 4.350 -0.058 0.000 0.193 383 E C 1.961 178.422 176.600 -0.231 0.000 0.989 383 E CA 1.605 57.894 56.400 -0.184 0.000 0.800 383 E CB -0.023 29.595 29.700 -0.136 0.000 0.746 383 E HN 0.351 nan 8.360 nan 0.000 0.452 384 M N 0.269 119.634 119.600 -0.392 0.000 2.099 384 M HA -0.147 4.298 4.480 -0.058 0.000 0.262 384 M C 2.109 178.077 176.300 -0.553 0.000 1.067 384 M CA 1.776 56.714 55.300 -0.604 0.000 1.124 384 M CB -0.408 31.517 32.600 -1.126 0.000 1.353 384 M HN 0.014 nan 8.290 nan 0.000 0.410 385 K N 0.576 120.559 120.400 -0.695 0.000 2.362 385 K HA 0.069 4.354 4.320 -0.058 0.000 0.200 385 K C 1.768 178.256 176.600 -0.187 0.000 1.046 385 K CA 1.240 57.281 56.287 -0.411 0.000 0.952 385 K CB -0.293 31.820 32.500 -0.644 0.000 0.753 385 K HN 0.215 nan 8.250 nan 0.000 0.466 386 A N 1.491 124.192 122.820 -0.198 0.000 2.014 386 A HA -0.022 4.263 4.320 -0.058 0.000 0.218 386 A C 2.064 179.622 177.584 -0.043 0.000 1.163 386 A CA 0.772 52.748 52.037 -0.103 0.000 0.652 386 A CB -0.321 18.617 19.000 -0.103 0.000 0.808 386 A HN 0.340 nan 8.150 nan 0.000 0.449 387 L N -1.370 119.837 121.223 -0.028 0.000 2.068 387 L HA 0.422 4.727 4.340 -0.058 0.000 0.204 387 L C 0.766 177.682 176.870 0.076 0.000 1.076 387 L CA 1.734 56.594 54.840 0.034 0.000 0.753 387 L CB -0.231 41.868 42.059 0.067 0.000 0.910 387 L HN 0.406 nan 8.230 nan 0.000 0.439 388 A N -1.115 121.786 122.820 0.136 0.000 2.566 388 A HA 0.656 4.941 4.320 -0.058 0.000 0.297 388 A C -0.886 176.815 177.584 0.195 0.000 1.059 388 A CA -0.507 51.618 52.037 0.147 0.000 0.691 388 A CB 1.042 20.130 19.000 0.146 0.000 1.282 388 A HN 0.231 nan 8.150 nan 0.000 0.401 389 E N 0.000 120.277 120.200 0.129 0.000 2.725 389 E HA 0.000 4.315 4.350 -0.058 0.000 0.291 389 E CA 0.000 56.486 56.400 0.143 0.000 0.976 389 E CB 0.000 29.759 29.700 0.098 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440