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 1g8r_1_B DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNS DATA SEQUENCE AMDGYAVRLA DIASGQPLPV AGKSFAGQPY HGEWPAGTCI RIMTGAPVPE DATA SEQUENCE GCEAVVMQEQ TEQMDNGVRF TAEVRSGQNI RRRGEDISAG AVVFPAGTRL DATA SEQUENCE TTAELPVIAS LGIAEVPVIR KVRVALFSTG DELQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIKPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQRGVLQRN DATA SEQUENCE ADGELEVTTT GHQGSHIFSS FSLGNCFIVL ERDRGNVEVG EWVEVEPFNA DATA SEQUENCE LFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.867 176.870 -0.006 0.000 1.165 7 L CA 0.000 54.853 54.840 0.022 0.000 0.813 7 L CB 0.000 42.078 42.059 0.031 0.000 0.961 8 M N 2.033 121.621 119.600 -0.019 0.000 2.248 8 M HA 0.220 4.700 4.480 0.000 0.000 0.337 8 M C 0.467 176.718 176.300 -0.081 0.000 1.121 8 M CA 0.319 55.564 55.300 -0.092 0.000 1.155 8 M CB 1.177 33.662 32.600 -0.192 0.000 1.514 8 M HN 0.287 nan 8.290 nan 0.000 0.452 9 S N 4.383 120.017 115.700 -0.110 0.000 2.565 9 S HA 0.275 4.745 4.470 0.000 0.000 0.290 9 S C 0.938 175.474 174.600 -0.106 0.000 1.150 9 S CA -1.031 57.120 58.200 -0.082 0.000 1.058 9 S CB 1.343 64.501 63.200 -0.070 0.000 1.032 9 S HN 0.977 nan 8.310 nan 0.000 0.510 10 L N 1.259 122.447 121.223 -0.057 0.000 1.997 10 L HA -0.208 4.132 4.340 0.000 0.000 0.216 10 L C 2.283 179.096 176.870 -0.096 0.000 1.074 10 L CA 2.595 57.401 54.840 -0.057 0.000 0.763 10 L CB -0.704 41.373 42.059 0.030 0.000 0.890 10 L HN 0.988 nan 8.230 nan 0.000 0.434 11 D N -1.346 119.008 120.400 -0.077 0.000 2.116 11 D HA -0.209 4.431 4.640 0.000 0.000 0.193 11 D C 1.912 178.136 176.300 -0.127 0.000 0.998 11 D CA 2.033 55.982 54.000 -0.086 0.000 0.836 11 D CB 0.173 40.932 40.800 -0.068 0.000 0.951 11 D HN 0.282 nan 8.370 nan 0.000 0.449 12 T N -0.364 114.099 114.554 -0.152 0.000 2.622 12 T HA -0.203 4.147 4.350 0.000 0.000 0.266 12 T C 1.964 176.487 174.700 -0.295 0.000 1.047 12 T CA 1.849 63.828 62.100 -0.201 0.000 1.159 12 T CB -0.744 67.992 68.868 -0.220 0.000 0.863 12 T HN 0.286 nan 8.240 nan 0.000 0.422 13 A N 1.199 123.777 122.820 -0.404 0.000 1.917 13 A HA -0.054 4.266 4.320 0.000 0.000 0.219 13 A C 2.362 179.778 177.584 -0.279 0.000 1.182 13 A CA 1.311 53.001 52.037 -0.578 0.000 0.633 13 A CB -0.992 17.722 19.000 -0.476 0.000 0.819 13 A HN 0.464 nan 8.150 nan 0.000 0.448 14 L N -0.702 120.396 121.223 -0.207 0.000 1.989 14 L HA -0.264 4.076 4.340 0.000 0.000 0.211 14 L C 2.356 179.127 176.870 -0.166 0.000 1.071 14 L CA 2.395 57.128 54.840 -0.178 0.000 0.749 14 L CB -0.677 41.294 42.059 -0.147 0.000 0.890 14 L HN 0.496 nan 8.230 nan 0.000 0.431 15 N N -0.504 118.109 118.700 -0.144 0.000 2.120 15 N HA -0.256 4.484 4.740 0.000 0.000 0.188 15 N C 1.653 177.101 175.510 -0.103 0.000 1.024 15 N CA 1.265 54.248 53.050 -0.113 0.000 0.852 15 N CB -0.025 38.406 38.487 -0.093 0.000 1.003 15 N HN 0.247 nan 8.380 nan 0.000 0.424 16 E N 0.523 120.652 120.200 -0.117 0.000 2.110 16 E HA -0.125 4.225 4.350 0.000 0.000 0.193 16 E C 1.714 178.301 176.600 -0.021 0.000 0.988 16 E CA 1.295 57.670 56.400 -0.041 0.000 0.804 16 E CB -0.032 29.627 29.700 -0.069 0.000 0.745 16 E HN 0.361 nan 8.360 nan 0.000 0.458 17 M N -0.526 118.982 119.600 -0.153 0.000 2.081 17 M HA -0.059 4.421 4.480 0.000 0.000 0.261 17 M C 2.224 178.339 176.300 -0.308 0.000 1.075 17 M CA 1.255 56.310 55.300 -0.408 0.000 1.133 17 M CB -0.244 32.005 32.600 -0.585 0.000 1.330 17 M HN 0.147 nan 8.290 nan 0.000 0.414 18 L N -0.205 120.879 121.223 -0.231 0.000 2.083 18 L HA -0.198 4.143 4.340 0.000 0.000 0.209 18 L C 2.736 179.531 176.870 -0.125 0.000 1.083 18 L CA 1.522 56.251 54.840 -0.184 0.000 0.752 18 L CB -1.055 40.919 42.059 -0.142 0.000 0.899 18 L HN 0.443 nan 8.230 nan 0.000 0.433 19 S N -0.000 115.650 115.700 -0.082 0.000 2.419 19 S HA -0.155 4.315 4.470 0.000 0.000 0.233 19 S C 2.009 176.615 174.600 0.010 0.000 1.016 19 S CA 0.694 58.878 58.200 -0.027 0.000 0.974 19 S CB -0.279 62.917 63.200 -0.007 0.000 0.786 19 S HN 0.426 nan 8.310 nan 0.000 0.492 20 R N 0.472 120.972 120.500 0.001 0.000 2.210 20 R HA 0.273 4.614 4.340 0.000 0.000 0.203 20 R C 0.181 176.532 176.300 0.085 0.000 1.010 20 R CA 0.221 56.382 56.100 0.102 0.000 1.008 20 R CB -0.328 30.099 30.300 0.213 0.000 0.923 20 R HN 0.324 nan 8.270 nan 0.000 0.469 21 V N 2.047 121.864 119.914 -0.162 0.000 2.649 21 V HA 0.089 4.209 4.120 0.000 0.000 0.292 21 V C 0.345 176.476 176.094 0.061 0.000 1.055 21 V CA 0.288 62.509 62.300 -0.132 0.000 1.023 21 V CB 1.677 33.261 31.823 -0.398 0.000 0.992 21 V HN 0.102 nan 8.190 nan 0.000 0.480 22 T N 6.641 121.305 114.554 0.182 0.000 2.770 22 T HA 0.422 4.772 4.350 0.000 0.000 0.283 22 T C -2.508 172.256 174.700 0.107 0.000 0.988 22 T CA -0.999 61.181 62.100 0.133 0.000 0.957 22 T CB 1.559 70.521 68.868 0.157 0.000 0.930 22 T HN 0.478 nan 8.240 nan 0.000 0.443 23 P HA 0.148 nan 4.420 nan 0.000 0.266 23 P C -0.227 177.107 177.300 0.056 0.000 1.195 23 P CA -0.711 62.416 63.100 0.044 0.000 0.768 23 P CB 0.388 32.100 31.700 0.021 0.000 0.838 24 L N 2.507 123.763 121.223 0.054 0.000 2.482 24 L HA 0.131 4.471 4.340 0.000 0.000 0.273 24 L C 1.610 178.501 176.870 0.036 0.000 1.228 24 L CA 1.312 56.183 54.840 0.051 0.000 0.827 24 L CB -0.370 41.717 42.059 0.046 0.000 1.099 24 L HN 0.638 nan 8.230 nan 0.000 0.494 25 T N -2.247 112.326 114.554 0.032 0.000 3.046 25 T HA 0.415 4.765 4.350 0.000 0.000 0.270 25 T C 0.513 175.226 174.700 0.021 0.000 0.920 25 T CA 0.250 62.365 62.100 0.025 0.000 0.874 25 T CB -0.066 68.817 68.868 0.025 0.000 1.214 25 T HN 0.597 nan 8.240 nan 0.000 0.536 26 A N 2.235 125.068 122.820 0.023 0.000 2.520 26 A HA 0.539 4.859 4.320 0.000 0.000 0.235 26 A C 0.311 177.905 177.584 0.016 0.000 1.065 26 A CA -0.130 51.919 52.037 0.019 0.000 0.764 26 A CB 0.025 19.037 19.000 0.020 0.000 1.002 26 A HN 0.804 nan 8.150 nan 0.000 0.502 27 Q N 0.182 119.991 119.800 0.014 0.000 2.565 27 Q HA 0.729 5.069 4.340 0.000 0.000 0.294 27 Q C -1.271 174.735 176.000 0.012 0.000 1.005 27 Q CA -0.904 54.907 55.803 0.012 0.000 0.771 27 Q CB 1.659 30.404 28.738 0.011 0.000 1.486 27 Q HN 0.817 nan 8.270 nan 0.000 0.422 28 E N 0.121 120.327 120.200 0.010 0.000 2.390 28 E HA 0.531 4.881 4.350 0.000 0.000 0.277 28 E C -1.354 175.252 176.600 0.010 0.000 0.939 28 E CA -0.992 55.414 56.400 0.011 0.000 0.769 28 E CB 2.232 31.939 29.700 0.011 0.000 1.251 28 E HN 0.492 nan 8.360 nan 0.000 0.450 29 T N 2.497 117.058 114.554 0.011 0.000 2.758 29 T HA 0.513 4.863 4.350 0.000 0.000 0.285 29 T C -0.414 174.293 174.700 0.012 0.000 0.981 29 T CA -0.502 61.605 62.100 0.011 0.000 0.965 29 T CB 0.205 69.080 68.868 0.012 0.000 0.927 29 T HN 0.309 nan 8.240 nan 0.000 0.448 30 L N 4.677 125.907 121.223 0.011 0.000 2.354 30 L HA 0.602 4.942 4.340 0.000 0.000 0.264 30 L C -2.381 174.497 176.870 0.014 0.000 1.008 30 L CA -2.927 51.921 54.840 0.013 0.000 0.819 30 L CB 1.923 43.990 42.059 0.014 0.000 1.339 30 L HN 0.320 nan 8.230 nan 0.000 0.420 31 P HA 0.107 nan 4.420 nan 0.000 0.268 31 P C 0.966 178.278 177.300 0.020 0.000 1.205 31 P CA -0.231 62.880 63.100 0.018 0.000 0.771 31 P CB 0.859 32.571 31.700 0.019 0.000 0.858 32 L N 3.088 124.323 121.223 0.019 0.000 2.054 32 L HA -0.235 4.105 4.340 0.000 0.000 0.220 32 L C 2.517 179.405 176.870 0.030 0.000 1.081 32 L CA 1.641 56.492 54.840 0.018 0.000 0.780 32 L CB -1.304 40.767 42.059 0.021 0.000 0.893 32 L HN 0.224 nan 8.230 nan 0.000 0.438 33 V N -0.387 119.549 119.914 0.035 0.000 2.828 33 V HA -0.274 3.846 4.120 0.000 0.000 0.260 33 V C 2.004 178.131 176.094 0.055 0.000 1.101 33 V CA 1.820 64.148 62.300 0.046 0.000 1.123 33 V CB -0.304 31.540 31.823 0.034 0.000 0.704 33 V HN 0.559 nan 8.190 nan 0.000 0.493 34 Q N -2.313 117.514 119.800 0.045 0.000 2.220 34 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 34 Q C 1.509 177.541 176.000 0.053 0.000 0.865 34 Q CA 0.185 56.016 55.803 0.048 0.000 0.960 34 Q CB 0.359 29.116 28.738 0.032 0.000 1.097 34 Q HN 0.644 nan 8.270 nan 0.000 0.493 35 C N 0.402 119.732 119.300 0.050 0.000 2.791 35 C HA 0.201 4.661 4.460 0.000 0.000 0.270 35 C C 0.661 175.655 174.990 0.006 0.000 1.257 35 C CA -0.715 58.312 59.018 0.016 0.000 1.699 35 C CB -1.239 26.487 27.740 -0.023 0.000 1.904 35 C HN 0.419 nan 8.230 nan 0.000 0.603 36 F N 1.386 121.320 119.950 -0.028 0.000 2.571 36 F HA 0.410 4.937 4.527 0.000 0.000 0.384 36 F C 1.408 177.190 175.800 -0.030 0.000 1.058 36 F CA 1.899 59.880 58.000 -0.032 0.000 1.200 36 F CB 0.378 39.363 39.000 -0.024 0.000 1.077 36 F HN 0.451 nan 8.300 nan 0.000 0.558 37 G N 3.879 112.491 108.800 -0.314 0.000 2.179 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 37 G C 0.417 175.272 174.900 -0.074 0.000 0.977 37 G CA -0.329 44.717 45.100 -0.091 0.000 0.641 37 G HN 0.579 nan 8.290 nan 0.000 0.533 38 R N 0.141 120.587 120.500 -0.090 0.000 2.531 38 R HA 0.525 4.865 4.340 0.000 0.000 0.273 38 R C 0.543 176.793 176.300 -0.084 0.000 1.070 38 R CA -0.674 55.389 56.100 -0.061 0.000 1.112 38 R CB 0.555 30.833 30.300 -0.037 0.000 1.049 38 R HN 0.210 nan 8.270 nan 0.000 0.508 39 I N 3.220 123.757 120.570 -0.055 0.000 2.315 39 I HA 0.204 4.375 4.170 0.000 0.000 0.291 39 I C 0.886 176.979 176.117 -0.039 0.000 1.006 39 I CA -0.774 60.495 61.300 -0.053 0.000 1.265 39 I CB 0.538 38.517 38.000 -0.035 0.000 1.387 39 I HN 0.336 nan 8.210 nan 0.000 0.475 40 L N 5.131 126.327 121.223 -0.044 0.000 2.513 40 L HA 0.024 4.364 4.340 0.000 0.000 0.272 40 L C 1.453 178.320 176.870 -0.005 0.000 1.187 40 L CA 0.021 54.848 54.840 -0.022 0.000 0.895 40 L CB 1.256 43.307 42.059 -0.013 0.000 1.147 40 L HN 0.822 nan 8.230 nan 0.000 0.483 41 A N 3.048 125.869 122.820 0.002 0.000 1.975 41 A HA 0.077 4.397 4.320 0.000 0.000 0.215 41 A C 0.773 178.365 177.584 0.013 0.000 1.170 41 A CA 0.731 52.773 52.037 0.007 0.000 0.656 41 A CB 0.053 19.058 19.000 0.009 0.000 0.821 41 A HN 0.684 nan 8.150 nan 0.000 0.449 42 S N -0.199 115.512 115.700 0.018 0.000 2.618 42 S HA 0.464 4.934 4.470 0.000 0.000 0.277 42 S C -1.651 172.969 174.600 0.033 0.000 1.138 42 S CA -1.037 57.176 58.200 0.022 0.000 0.844 42 S CB 1.124 64.336 63.200 0.020 0.000 1.127 42 S HN 0.233 nan 8.310 nan 0.000 0.474 43 D N 1.209 121.629 120.400 0.032 0.000 2.449 43 D HA 0.248 4.888 4.640 0.000 0.000 0.236 43 D C -0.404 175.925 176.300 0.048 0.000 1.149 43 D CA 0.157 54.182 54.000 0.042 0.000 0.878 43 D CB 0.474 41.288 40.800 0.025 0.000 1.198 43 D HN 0.222 nan 8.370 nan 0.000 0.446 44 V N 2.647 122.604 119.914 0.071 0.000 2.350 44 V HA 0.204 4.324 4.120 0.000 0.000 0.276 44 V C 0.218 176.325 176.094 0.021 0.000 1.028 44 V CA -0.681 61.661 62.300 0.070 0.000 0.860 44 V CB 1.531 33.446 31.823 0.153 0.000 0.990 44 V HN 0.210 nan 8.190 nan 0.000 0.453 45 V N 4.034 123.955 119.914 0.011 0.000 2.398 45 V HA 0.341 4.461 4.120 0.000 0.000 0.286 45 V C 0.588 176.675 176.094 -0.011 0.000 1.026 45 V CA -0.339 61.955 62.300 -0.010 0.000 0.868 45 V CB 1.863 33.683 31.823 -0.005 0.000 0.982 45 V HN 0.871 nan 8.190 nan 0.000 0.443 46 S N 6.249 121.931 115.700 -0.030 0.000 2.516 46 S HA 0.205 4.676 4.470 0.000 0.000 0.282 46 S C -1.296 173.298 174.600 -0.010 0.000 1.286 46 S CA -0.825 57.361 58.200 -0.024 0.000 1.066 46 S CB 0.934 64.108 63.200 -0.044 0.000 0.884 46 S HN 0.671 nan 8.310 nan 0.000 0.491 47 P HA 0.193 nan 4.420 nan 0.000 0.240 47 P C -0.615 176.689 177.300 0.008 0.000 1.190 47 P CA 0.429 63.533 63.100 0.007 0.000 0.781 47 P CB -0.020 31.688 31.700 0.014 0.000 0.931 48 L N -3.665 117.561 121.223 0.004 0.000 2.397 48 L HA 0.605 4.945 4.340 0.000 0.000 0.251 48 L C -0.465 176.402 176.870 -0.005 0.000 1.064 48 L CA -1.192 53.652 54.840 0.008 0.000 0.859 48 L CB 0.408 42.480 42.059 0.020 0.000 1.468 48 L HN -0.419 nan 8.230 nan 0.000 0.411 49 D N 0.459 120.858 120.400 -0.003 0.000 2.264 49 D HA 0.570 5.210 4.640 0.000 0.000 0.249 49 D C -0.945 175.336 176.300 -0.033 0.000 1.070 49 D CA -0.015 53.975 54.000 -0.017 0.000 0.912 49 D CB 2.495 43.290 40.800 -0.009 0.000 1.193 49 D HN 0.246 nan 8.370 nan 0.000 0.427 50 V N 3.600 123.485 119.914 -0.049 0.000 2.612 50 V HA 0.254 4.374 4.120 0.000 0.000 0.301 50 V C -2.279 173.767 176.094 -0.080 0.000 1.059 50 V CA -1.526 60.731 62.300 -0.071 0.000 0.886 50 V CB 2.524 34.310 31.823 -0.060 0.000 1.007 50 V HN 0.414 nan 8.190 nan 0.000 0.426 51 P HA 0.143 nan 4.420 nan 0.000 0.272 51 P C 0.941 178.129 177.300 -0.186 0.000 1.240 51 P CA 0.104 63.095 63.100 -0.182 0.000 0.791 51 P CB 0.991 32.531 31.700 -0.265 0.000 0.978 52 G N 0.152 108.803 108.800 -0.248 0.000 2.534 52 G HA2 0.119 4.079 3.960 0.000 0.000 0.217 52 G HA3 0.119 4.079 3.960 0.000 0.000 0.217 52 G C -0.037 174.883 174.900 0.034 0.000 1.128 52 G CA 0.355 45.403 45.100 -0.087 0.000 0.784 52 G HN 0.630 nan 8.290 nan 0.000 0.542 53 F N -2.320 117.635 119.950 0.009 0.000 2.708 53 F HA 0.391 4.918 4.527 0.000 0.000 0.309 53 F C -1.824 173.979 175.800 0.005 0.000 1.120 53 F CA -2.453 55.553 58.000 0.009 0.000 0.978 53 F CB 0.193 39.200 39.000 0.012 0.000 1.283 53 F HN -0.276 nan 8.300 nan 0.000 0.439 54 D N 3.427 123.932 120.400 0.175 0.000 2.502 54 D HA 0.107 4.747 4.640 0.000 0.000 0.249 54 D C -0.168 176.232 176.300 0.168 0.000 1.188 54 D CA 0.670 54.728 54.000 0.097 0.000 0.890 54 D CB 0.188 41.047 40.800 0.098 0.000 1.140 54 D HN 0.718 nan 8.370 nan 0.000 0.505 55 N N -0.096 118.619 118.700 0.026 0.000 2.545 55 N HA 0.270 5.010 4.740 0.000 0.000 0.289 55 N C -0.842 174.681 175.510 0.021 0.000 1.279 55 N CA -0.780 52.309 53.050 0.066 0.000 0.824 55 N CB 1.514 39.975 38.487 -0.042 0.000 1.395 55 N HN 0.106 nan 8.380 nan 0.000 0.526 56 S N -0.926 114.789 115.700 0.026 0.000 2.513 56 S HA 0.438 4.908 4.470 0.000 0.000 0.276 56 S C 0.866 175.462 174.600 -0.006 0.000 1.254 56 S CA -0.407 57.794 58.200 0.002 0.000 1.053 56 S CB 0.302 63.494 63.200 -0.013 0.000 0.958 56 S HN 0.693 nan 8.310 nan 0.000 0.491 57 A N 4.953 127.769 122.820 -0.007 0.000 2.235 57 A HA 0.397 4.718 4.320 0.000 0.000 0.208 57 A C 0.589 178.169 177.584 -0.006 0.000 1.172 57 A CA 0.499 52.530 52.037 -0.009 0.000 0.786 57 A CB -0.294 18.702 19.000 -0.006 0.000 0.804 57 A HN 0.805 nan 8.150 nan 0.000 0.479 58 M N -2.249 117.345 119.600 -0.009 0.000 3.517 58 M HA 0.301 4.781 4.480 0.000 0.000 0.293 58 M C -1.867 174.414 176.300 -0.032 0.000 1.404 58 M CA -0.599 54.693 55.300 -0.013 0.000 0.837 58 M CB 1.603 34.199 32.600 -0.006 0.000 1.756 58 M HN -0.028 nan 8.290 nan 0.000 0.474 59 D N 0.570 120.943 120.400 -0.045 0.000 2.344 59 D HA 0.637 5.277 4.640 0.000 0.000 0.239 59 D C -0.389 175.824 176.300 -0.146 0.000 1.064 59 D CA 0.452 54.400 54.000 -0.087 0.000 0.829 59 D CB 1.757 42.520 40.800 -0.062 0.000 1.129 59 D HN 0.741 nan 8.370 nan 0.000 0.506 60 G N 1.920 110.559 108.800 -0.269 0.000 2.609 60 G HA2 0.174 4.134 3.960 0.000 0.000 0.082 60 G HA3 0.174 4.134 3.960 0.000 0.000 0.082 60 G C -1.827 172.652 174.900 -0.702 0.000 1.075 60 G CA -0.438 44.404 45.100 -0.430 0.000 1.172 60 G HN 0.399 nan 8.290 nan 0.000 0.532 61 Y N 0.246 120.583 120.300 0.060 0.000 2.534 61 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 61 Y C 0.353 176.268 175.900 0.024 0.000 1.031 61 Y CA -0.496 57.632 58.100 0.047 0.000 1.022 61 Y CB 2.254 40.833 38.460 0.198 0.000 1.292 61 Y HN 0.780 nan 8.280 nan 0.000 0.459 62 A N 2.190 125.050 122.820 0.067 0.000 2.328 62 A HA 0.746 5.066 4.320 0.000 0.000 0.284 62 A C -0.283 177.387 177.584 0.143 0.000 1.160 62 A CA -0.281 51.754 52.037 -0.004 0.000 0.818 62 A CB 0.026 18.865 19.000 -0.269 0.000 1.087 62 A HN 0.999 nan 8.150 nan 0.000 0.504 63 V N 0.622 120.640 119.914 0.174 0.000 3.167 63 V HA 0.906 5.026 4.120 0.000 0.000 0.310 63 V C -0.714 175.455 176.094 0.125 0.000 1.207 63 V CA -1.324 61.057 62.300 0.135 0.000 1.059 63 V CB 1.899 33.569 31.823 -0.256 0.000 1.079 63 V HN 0.906 nan 8.190 nan 0.000 0.446 64 R N 0.817 121.308 120.500 -0.016 0.000 2.621 64 R HA 0.615 4.955 4.340 0.000 0.000 0.292 64 R C 0.813 177.047 176.300 -0.110 0.000 0.969 64 R CA -0.785 55.268 56.100 -0.079 0.000 0.887 64 R CB 1.958 32.143 30.300 -0.192 0.000 1.180 64 R HN 0.748 nan 8.270 nan 0.000 0.450 65 L N 1.320 122.492 121.223 -0.084 0.000 2.103 65 L HA -0.330 4.010 4.340 0.000 0.000 0.215 65 L C 2.227 179.046 176.870 -0.085 0.000 1.080 65 L CA 2.189 56.981 54.840 -0.079 0.000 0.764 65 L CB -0.744 41.283 42.059 -0.054 0.000 0.890 65 L HN 0.871 nan 8.230 nan 0.000 0.435 66 A N -0.028 122.737 122.820 -0.091 0.000 1.858 66 A HA -0.219 4.101 4.320 0.000 0.000 0.216 66 A C 1.953 179.484 177.584 -0.088 0.000 1.190 66 A CA 1.935 53.921 52.037 -0.085 0.000 0.617 66 A CB -0.516 18.428 19.000 -0.093 0.000 0.827 66 A HN 0.367 nan 8.150 nan 0.000 0.443 67 D N 0.203 120.535 120.400 -0.112 0.000 2.092 67 D HA -0.148 4.492 4.640 0.000 0.000 0.193 67 D C 1.910 178.151 176.300 -0.098 0.000 0.994 67 D CA 1.185 55.124 54.000 -0.101 0.000 0.828 67 D CB -0.367 40.364 40.800 -0.115 0.000 0.963 67 D HN 0.314 nan 8.370 nan 0.000 0.450 68 I N 1.354 121.830 120.570 -0.157 0.000 2.264 68 I HA -0.234 3.936 4.170 0.000 0.000 0.248 68 I C 2.459 178.541 176.117 -0.058 0.000 1.111 68 I CA 0.671 61.877 61.300 -0.156 0.000 1.382 68 I CB -1.277 36.600 38.000 -0.205 0.000 1.060 68 I HN -0.117 nan 8.210 nan 0.000 0.418 69 A N 1.481 124.267 122.820 -0.056 0.000 1.851 69 A HA -0.265 4.055 4.320 0.000 0.000 0.216 69 A C 2.568 180.142 177.584 -0.017 0.000 1.195 69 A CA 2.995 55.013 52.037 -0.032 0.000 0.622 69 A CB -1.165 17.813 19.000 -0.037 0.000 0.831 69 A HN 0.551 nan 8.150 nan 0.000 0.444 70 S N -1.313 114.375 115.700 -0.021 0.000 2.406 70 S HA -0.034 4.436 4.470 0.000 0.000 0.242 70 S C 1.891 176.494 174.600 0.004 0.000 1.079 70 S CA 2.296 60.490 58.200 -0.010 0.000 1.133 70 S CB -1.253 61.940 63.200 -0.010 0.000 1.005 70 S HN 2.271 nan 8.310 nan 0.000 0.443 71 G N 0.457 109.266 108.800 0.016 0.000 2.184 71 G HA2 -0.150 3.811 3.960 0.000 0.000 0.206 71 G HA3 -0.150 3.811 3.960 0.000 0.000 0.206 71 G C -0.120 174.805 174.900 0.043 0.000 0.995 71 G CA 0.261 45.380 45.100 0.031 0.000 0.651 71 G HN 1.031 nan 8.290 nan 0.000 0.511 72 Q N 0.790 120.615 119.800 0.042 0.000 2.359 72 Q HA 0.709 5.049 4.340 0.000 0.000 0.275 72 Q C -2.880 173.158 176.000 0.062 0.000 1.082 72 Q CA -2.149 53.678 55.803 0.041 0.000 0.849 72 Q CB 1.691 30.442 28.738 0.022 0.000 1.377 72 Q HN 0.137 nan 8.270 nan 0.000 0.452 73 P HA -0.036 nan 4.420 nan 0.000 0.265 73 P C -0.671 176.663 177.300 0.057 0.000 1.167 73 P CA 0.646 63.763 63.100 0.027 0.000 0.760 73 P CB 0.244 31.933 31.700 -0.017 0.000 0.783 74 L N 4.274 125.546 121.223 0.082 0.000 2.345 74 L HA 0.362 4.702 4.340 0.000 0.000 0.274 74 L C -2.079 174.813 176.870 0.037 0.000 0.999 74 L CA -2.546 52.355 54.840 0.101 0.000 0.849 74 L CB 1.678 43.865 42.059 0.214 0.000 1.220 74 L HN 0.162 nan 8.230 nan 0.000 0.422 75 P HA -0.050 nan 4.420 nan 0.000 0.267 75 P C -0.169 177.142 177.300 0.018 0.000 1.201 75 P CA -0.124 62.982 63.100 0.010 0.000 0.775 75 P CB 0.901 32.617 31.700 0.027 0.000 0.854 76 V N 2.340 122.251 119.914 -0.004 0.000 2.370 76 V HA 0.112 4.232 4.120 0.000 0.000 0.257 76 V C 1.782 177.875 176.094 -0.001 0.000 1.064 76 V CA 0.527 62.824 62.300 -0.005 0.000 0.975 76 V CB -0.346 31.485 31.823 0.014 0.000 1.067 76 V HN 0.684 nan 8.190 nan 0.000 0.485 77 A N 3.968 126.784 122.820 -0.006 0.000 2.168 77 A HA 0.500 4.820 4.320 0.000 0.000 0.215 77 A C 1.217 178.767 177.584 -0.057 0.000 1.152 77 A CA 1.128 53.181 52.037 0.027 0.000 0.716 77 A CB -0.178 18.910 19.000 0.147 0.000 0.794 77 A HN 1.194 nan 8.150 nan 0.000 0.465 78 G N -1.715 106.939 108.800 -0.245 0.000 2.317 78 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 78 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 78 G C -1.446 173.206 174.900 -0.414 0.000 1.287 78 G CA -0.685 44.241 45.100 -0.290 0.000 0.850 78 G HN 0.205 nan 8.290 nan 0.000 0.515 79 K N -1.059 119.141 120.400 -0.333 0.000 2.466 79 K HA 0.801 5.121 4.320 0.000 0.000 0.260 79 K C -1.167 175.170 176.600 -0.439 0.000 1.011 79 K CA -0.857 55.158 56.287 -0.453 0.000 0.871 79 K CB 2.321 34.511 32.500 -0.517 0.000 1.404 79 K HN 0.650 nan 8.250 nan 0.000 0.450 80 S N 1.072 116.393 115.700 -0.631 0.000 2.668 80 S HA 0.628 5.098 4.470 0.000 0.000 0.277 80 S C -1.571 172.710 174.600 -0.531 0.000 1.170 80 S CA -0.685 57.264 58.200 -0.419 0.000 0.994 80 S CB 0.229 63.275 63.200 -0.256 0.000 1.051 80 S HN 0.471 nan 8.310 nan 0.000 0.484 81 F N 2.145 122.090 119.950 -0.009 0.000 2.671 81 F HA 0.689 5.216 4.527 0.000 0.000 0.373 81 F C 1.723 177.529 175.800 0.010 0.000 1.122 81 F CA -0.721 57.276 58.000 -0.005 0.000 1.082 81 F CB 0.468 39.468 39.000 -0.000 0.000 1.399 81 F HN 0.683 nan 8.300 nan 0.000 0.509 82 A N 0.830 123.813 122.820 0.271 0.000 1.877 82 A HA -0.162 4.159 4.320 0.000 0.000 0.218 82 A C 1.928 179.590 177.584 0.131 0.000 1.301 82 A CA 2.195 54.328 52.037 0.161 0.000 0.699 82 A CB -1.656 17.413 19.000 0.116 0.000 0.844 82 A HN 0.948 nan 8.150 nan 0.000 0.464 83 G N -1.615 107.254 108.800 0.115 0.000 3.440 83 G HA2 0.400 4.360 3.960 0.000 0.000 0.263 83 G HA3 0.400 4.360 3.960 0.000 0.000 0.263 83 G C 0.317 175.270 174.900 0.089 0.000 1.236 83 G CA 0.080 45.228 45.100 0.081 0.000 0.927 83 G HN 0.513 nan 8.290 nan 0.000 0.530 84 Q N 1.020 120.895 119.800 0.126 0.000 3.064 84 Q HA 0.201 4.541 4.340 0.000 0.000 0.258 84 Q C -2.718 173.317 176.000 0.058 0.000 0.972 84 Q CA -1.782 54.101 55.803 0.133 0.000 0.761 84 Q CB 2.590 31.486 28.738 0.262 0.000 1.281 84 Q HN 0.173 nan 8.270 nan 0.000 0.455 85 P HA -0.054 nan 4.420 nan 0.000 0.276 85 P C -1.013 176.185 177.300 -0.170 0.000 1.243 85 P CA -0.126 62.894 63.100 -0.133 0.000 0.768 85 P CB 0.251 31.817 31.700 -0.223 0.000 0.856 86 Y N 3.905 124.024 120.300 -0.302 0.000 2.496 86 Y HA 0.043 4.593 4.550 0.000 0.000 0.334 86 Y C 0.452 176.147 175.900 -0.341 0.000 1.080 86 Y CA 0.497 58.449 58.100 -0.247 0.000 1.355 86 Y CB 0.358 38.660 38.460 -0.263 0.000 1.193 86 Y HN 0.458 nan 8.280 nan 0.000 0.523 87 H N 3.560 122.289 119.070 -0.569 0.000 2.567 87 H HA 0.282 4.838 4.556 0.000 0.000 0.267 87 H C 1.018 175.974 175.328 -0.621 0.000 1.148 87 H CA 0.050 55.845 56.048 -0.422 0.000 1.031 87 H CB 0.268 29.897 29.762 -0.221 0.000 1.691 87 H HN 0.855 nan 8.280 nan 0.000 0.588 88 G N 0.641 108.586 108.800 -1.425 0.000 2.418 88 G HA2 -0.050 3.910 3.960 0.000 0.000 0.276 88 G HA3 -0.050 3.910 3.960 0.000 0.000 0.276 88 G C 0.683 175.500 174.900 -0.138 0.000 1.442 88 G CA -0.132 44.451 45.100 -0.863 0.000 1.066 88 G HN 0.419 nan 8.290 nan 0.000 0.553 89 E N -2.582 117.715 120.200 0.162 0.000 2.127 89 E HA 0.056 4.406 4.350 0.000 0.000 0.191 89 E C 0.304 177.145 176.600 0.402 0.000 0.964 89 E CA -0.083 56.453 56.400 0.227 0.000 0.832 89 E CB 0.146 29.941 29.700 0.158 0.000 0.790 89 E HN 0.385 nan 8.360 nan 0.000 0.465 90 W N 2.905 124.354 121.300 0.249 0.000 5.566 90 W HA -0.123 4.537 4.660 0.000 0.000 0.432 90 W C -2.322 174.241 176.519 0.074 0.000 1.749 90 W CA -0.359 57.076 57.345 0.149 0.000 0.922 90 W CB -1.547 28.010 29.460 0.163 0.000 2.934 90 W HN 0.096 nan 8.180 nan 0.000 1.206 91 P HA 0.488 nan 4.420 nan 0.000 0.274 91 P C 0.123 177.374 177.300 -0.082 0.000 1.256 91 P CA 0.285 63.400 63.100 0.025 0.000 0.795 91 P CB 0.437 32.174 31.700 0.062 0.000 1.038 92 A N 0.148 122.904 122.820 -0.107 0.000 2.507 92 A HA 0.383 4.703 4.320 0.000 0.000 0.235 92 A C 1.453 178.996 177.584 -0.068 0.000 1.070 92 A CA 0.708 52.666 52.037 -0.132 0.000 0.768 92 A CB -1.544 17.398 19.000 -0.097 0.000 1.011 92 A HN 0.958 nan 8.150 nan 0.000 0.502 93 G N 0.266 109.023 108.800 -0.071 0.000 2.168 93 G HA2 -0.104 3.856 3.960 0.000 0.000 0.257 93 G HA3 -0.104 3.856 3.960 0.000 0.000 0.257 93 G C 0.499 175.423 174.900 0.041 0.000 0.997 93 G CA 1.579 46.670 45.100 -0.015 0.000 0.708 93 G HN 2.438 nan 8.290 nan 0.000 0.520 94 T N -2.800 111.802 114.554 0.080 0.000 2.907 94 T HA 0.773 5.123 4.350 0.000 0.000 0.290 94 T C 0.393 175.319 174.700 0.377 0.000 1.066 94 T CA -0.024 62.192 62.100 0.193 0.000 1.012 94 T CB 2.649 71.655 68.868 0.230 0.000 1.184 94 T HN 1.623 nan 8.240 nan 0.000 0.522 95 C N 0.664 120.151 119.300 0.310 0.000 3.044 95 C HA 0.884 5.344 4.460 0.000 0.000 0.315 95 C C -1.033 173.924 174.990 -0.056 0.000 1.320 95 C CA -1.121 58.074 59.018 0.295 0.000 1.582 95 C CB 0.580 28.474 27.740 0.257 0.000 2.039 95 C HN 0.901 nan 8.230 nan 0.000 0.466 96 I N 2.076 122.474 120.570 -0.287 0.000 2.418 96 I HA 0.425 4.595 4.170 0.000 0.000 0.287 96 I C 0.225 176.222 176.117 -0.200 0.000 1.008 96 I CA -0.134 60.849 61.300 -0.527 0.000 1.104 96 I CB 1.396 38.745 38.000 -1.085 0.000 1.264 96 I HN 0.957 nan 8.210 nan 0.000 0.438 97 R N 6.427 126.864 120.500 -0.105 0.000 2.489 97 R HA 0.483 4.823 4.340 0.000 0.000 0.287 97 R C -1.187 174.902 176.300 -0.350 0.000 1.053 97 R CA 0.375 56.388 56.100 -0.145 0.000 1.036 97 R CB 0.742 30.972 30.300 -0.117 0.000 0.966 97 R HN 0.726 nan 8.270 nan 0.000 0.432 98 I N 4.972 125.330 120.570 -0.353 0.000 2.722 98 I HA 0.310 4.480 4.170 0.000 0.000 0.295 98 I C -1.023 174.967 176.117 -0.211 0.000 1.161 98 I CA -1.068 60.057 61.300 -0.291 0.000 1.032 98 I CB 1.887 39.760 38.000 -0.212 0.000 1.244 98 I HN 0.672 nan 8.210 nan 0.000 0.421 99 M N 3.978 123.499 119.600 -0.132 0.000 2.573 99 M HA 0.387 4.867 4.480 0.000 0.000 0.309 99 M C 0.086 176.385 176.300 -0.001 0.000 1.202 99 M CA -0.601 54.687 55.300 -0.019 0.000 0.975 99 M CB 0.956 33.631 32.600 0.124 0.000 1.600 99 M HN 0.468 nan 8.290 nan 0.000 0.479 100 T N 1.504 116.065 114.554 0.013 0.000 2.940 100 T HA 0.303 4.653 4.350 0.000 0.000 0.309 100 T C 1.210 175.934 174.700 0.040 0.000 1.056 100 T CA 1.254 63.363 62.100 0.015 0.000 1.137 100 T CB 0.337 69.212 68.868 0.011 0.000 0.976 100 T HN 0.978 nan 8.240 nan 0.000 0.547 101 G N 1.356 110.178 108.800 0.036 0.000 2.184 101 G HA2 -0.120 3.840 3.960 0.000 0.000 0.264 101 G HA3 -0.120 3.840 3.960 0.000 0.000 0.264 101 G C 0.248 175.241 174.900 0.154 0.000 0.975 101 G CA -0.000 45.137 45.100 0.062 0.000 0.642 101 G HN 1.208 nan 8.290 nan 0.000 0.536 102 A N 0.723 123.617 122.820 0.124 0.000 2.331 102 A HA 0.716 5.037 4.320 0.000 0.000 0.283 102 A C -1.817 175.883 177.584 0.193 0.000 1.142 102 A CA -1.242 50.875 52.037 0.134 0.000 0.812 102 A CB 0.607 19.621 19.000 0.022 0.000 1.074 102 A HN 0.123 nan 8.150 nan 0.000 0.497 103 P HA 0.064 nan 4.420 nan 0.000 0.261 103 P C -0.056 177.270 177.300 0.042 0.000 1.183 103 P CA 0.150 63.344 63.100 0.156 0.000 0.761 103 P CB 0.431 31.952 31.700 -0.299 0.000 0.785 104 V N 7.183 127.151 119.914 0.091 0.000 2.740 104 V HA 0.102 4.222 4.120 0.000 0.000 0.303 104 V C -1.514 174.564 176.094 -0.027 0.000 1.054 104 V CA -1.184 61.122 62.300 0.011 0.000 1.106 104 V CB 0.394 32.248 31.823 0.051 0.000 0.957 104 V HN 0.600 nan 8.190 nan 0.000 0.486 105 P HA 0.132 nan 4.420 nan 0.000 0.274 105 P C -0.641 176.723 177.300 0.106 0.000 1.231 105 P CA -0.467 62.586 63.100 -0.078 0.000 0.790 105 P CB 0.394 31.894 31.700 -0.334 0.000 0.951 106 E N 1.086 121.382 120.200 0.159 0.000 2.480 106 E HA 0.146 4.496 4.350 0.000 0.000 0.258 106 E C 0.999 177.805 176.600 0.344 0.000 0.984 106 E CA 0.407 56.929 56.400 0.203 0.000 0.930 106 E CB -0.712 29.082 29.700 0.157 0.000 0.936 106 E HN 0.844 nan 8.360 nan 0.000 0.466 107 G N 2.218 111.164 108.800 0.243 0.000 2.194 107 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 107 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 107 G C 0.369 175.426 174.900 0.261 0.000 0.987 107 G CA -0.111 45.100 45.100 0.185 0.000 0.635 107 G HN 0.827 nan 8.290 nan 0.000 0.520 108 C N 1.514 121.058 119.300 0.408 0.000 2.633 108 C HA 0.519 4.979 4.460 0.000 0.000 0.415 108 C C 1.670 176.770 174.990 0.184 0.000 1.393 108 C CA 0.960 60.205 59.018 0.378 0.000 1.700 108 C CB -0.154 27.705 27.740 0.198 0.000 2.541 108 C HN 0.564 nan 8.230 nan 0.000 0.603 109 E N 3.185 123.473 120.200 0.145 0.000 2.490 109 E HA 0.386 4.736 4.350 0.000 0.000 0.209 109 E C 0.376 177.004 176.600 0.047 0.000 0.971 109 E CA 0.388 56.826 56.400 0.064 0.000 0.988 109 E CB 0.586 30.299 29.700 0.021 0.000 1.029 109 E HN 0.822 nan 8.360 nan 0.000 0.496 110 A N 0.253 123.110 122.820 0.061 0.000 2.483 110 A HA 0.571 4.891 4.320 0.000 0.000 0.294 110 A C -1.732 175.880 177.584 0.047 0.000 1.077 110 A CA -0.567 51.493 52.037 0.038 0.000 0.633 110 A CB 1.428 20.436 19.000 0.012 0.000 1.318 110 A HN -0.046 nan 8.150 nan 0.000 0.455 111 V N 0.825 120.764 119.914 0.043 0.000 2.610 111 V HA 0.559 4.679 4.120 0.000 0.000 0.298 111 V C -0.389 175.754 176.094 0.082 0.000 1.067 111 V CA -0.242 62.092 62.300 0.058 0.000 0.894 111 V CB 1.501 33.342 31.823 0.030 0.000 1.015 111 V HN 1.675 nan 8.190 nan 0.000 0.432 112 V N 4.096 124.103 119.914 0.155 0.000 2.612 112 V HA 0.776 4.896 4.120 0.000 0.000 0.301 112 V C 0.025 176.223 176.094 0.174 0.000 1.046 112 V CA -0.750 61.665 62.300 0.192 0.000 0.946 112 V CB 1.690 33.712 31.823 0.331 0.000 1.003 112 V HN 0.935 nan 8.190 nan 0.000 0.459 113 M N 1.515 121.185 119.600 0.117 0.000 2.371 113 M HA 0.591 5.071 4.480 0.000 0.000 0.301 113 M C 0.983 177.331 176.300 0.080 0.000 1.173 113 M CA -0.587 54.751 55.300 0.062 0.000 1.020 113 M CB 0.461 33.082 32.600 0.035 0.000 1.490 113 M HN 0.541 nan 8.290 nan 0.000 0.485 114 Q N 1.174 120.993 119.800 0.033 0.000 2.012 114 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 114 Q C 1.873 177.901 176.000 0.046 0.000 1.009 114 Q CA 2.747 58.574 55.803 0.041 0.000 0.866 114 Q CB -0.600 28.144 28.738 0.010 0.000 0.945 114 Q HN 0.831 nan 8.270 nan 0.000 0.414 115 E N 0.643 120.864 120.200 0.034 0.000 2.136 115 E HA -0.262 4.088 4.350 0.000 0.000 0.202 115 E C 1.541 178.164 176.600 0.038 0.000 1.019 115 E CA 1.803 58.220 56.400 0.030 0.000 0.819 115 E CB -0.645 29.071 29.700 0.027 0.000 0.739 115 E HN 0.666 nan 8.360 nan 0.000 0.458 116 Q N 0.373 120.210 119.800 0.062 0.000 2.415 116 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 116 Q C 0.295 176.335 176.000 0.066 0.000 0.946 116 Q CA 0.372 56.223 55.803 0.080 0.000 0.951 116 Q CB 0.324 29.134 28.738 0.120 0.000 1.026 116 Q HN -0.024 nan 8.270 nan 0.000 0.510 117 T N 1.039 115.604 114.554 0.018 0.000 2.856 117 T HA 0.265 4.615 4.350 0.000 0.000 0.283 117 T C -1.568 173.076 174.700 -0.093 0.000 1.008 117 T CA -0.629 61.410 62.100 -0.101 0.000 0.997 117 T CB 1.453 70.305 68.868 -0.028 0.000 0.992 117 T HN 0.211 nan 8.240 nan 0.000 0.454 118 E N 4.133 124.236 120.200 -0.162 0.000 2.283 118 E HA 0.273 4.623 4.350 0.000 0.000 0.258 118 E C -0.747 175.771 176.600 -0.137 0.000 0.893 118 E CA -0.675 55.662 56.400 -0.105 0.000 0.798 118 E CB 1.365 31.022 29.700 -0.072 0.000 1.242 118 E HN 0.547 nan 8.360 nan 0.000 0.414 119 Q N 2.910 122.651 119.800 -0.098 0.000 2.394 119 Q HA 0.086 4.426 4.340 0.000 0.000 0.303 119 Q C -0.899 175.049 176.000 -0.087 0.000 1.117 119 Q CA 0.782 56.527 55.803 -0.097 0.000 0.966 119 Q CB 0.530 29.240 28.738 -0.047 0.000 1.275 119 Q HN 0.567 nan 8.270 nan 0.000 0.429 120 M N 1.093 120.641 119.600 -0.086 0.000 2.667 120 M HA 0.239 4.720 4.480 0.000 0.000 0.286 120 M C -0.639 175.636 176.300 -0.043 0.000 1.270 120 M CA -0.820 54.443 55.300 -0.062 0.000 0.826 120 M CB 1.937 34.494 32.600 -0.070 0.000 1.743 120 M HN 0.798 nan 8.290 nan 0.000 0.460 121 D N -0.320 120.062 120.400 -0.028 0.000 2.305 121 D HA -0.004 4.636 4.640 0.000 0.000 0.206 121 D C 0.108 176.399 176.300 -0.015 0.000 0.974 121 D CA 0.520 54.509 54.000 -0.018 0.000 0.871 121 D CB -0.214 40.579 40.800 -0.011 0.000 0.947 121 D HN 0.593 nan 8.370 nan 0.000 0.516 122 N N 0.455 119.144 118.700 -0.019 0.000 2.535 122 N HA 0.352 5.092 4.740 0.000 0.000 0.294 122 N C 0.675 176.174 175.510 -0.019 0.000 1.408 122 N CA -0.097 52.946 53.050 -0.012 0.000 0.927 122 N CB 0.762 39.245 38.487 -0.006 0.000 1.276 122 N HN 0.264 nan 8.380 nan 0.000 0.505 123 G N -1.049 107.730 108.800 -0.035 0.000 2.306 123 G HA2 0.014 3.974 3.960 0.000 0.000 0.262 123 G HA3 0.014 3.974 3.960 0.000 0.000 0.262 123 G C -1.984 172.841 174.900 -0.125 0.000 1.263 123 G CA -0.417 44.648 45.100 -0.058 0.000 1.088 123 G HN 0.187 nan 8.290 nan 0.000 0.489 124 V N 1.184 120.981 119.914 -0.196 0.000 2.628 124 V HA 0.766 4.886 4.120 0.000 0.000 0.306 124 V C 0.480 176.320 176.094 -0.423 0.000 1.045 124 V CA -0.794 61.264 62.300 -0.404 0.000 0.905 124 V CB 1.761 33.114 31.823 -0.783 0.000 0.997 124 V HN 0.796 nan 8.190 nan 0.000 0.436 125 R N 2.314 122.542 120.500 -0.453 0.000 2.532 125 R HA 0.537 4.877 4.340 0.000 0.000 0.295 125 R C -1.728 174.255 176.300 -0.528 0.000 0.968 125 R CA -0.474 55.441 56.100 -0.309 0.000 0.916 125 R CB 1.409 31.622 30.300 -0.145 0.000 1.124 125 R HN 0.555 nan 8.270 nan 0.000 0.463 126 F N 1.943 121.874 119.950 -0.032 0.000 2.325 126 F HA 0.136 4.663 4.527 0.000 0.000 0.369 126 F C 1.700 177.501 175.800 0.002 0.000 1.095 126 F CA -0.451 57.544 58.000 -0.008 0.000 1.082 126 F CB 1.785 40.783 39.000 -0.003 0.000 1.289 126 F HN 0.611 nan 8.300 nan 0.000 0.462 127 T N 0.586 115.197 114.554 0.094 0.000 2.612 127 T HA 0.064 4.414 4.350 0.000 0.000 0.259 127 T C 1.240 175.990 174.700 0.084 0.000 1.065 127 T CA 0.711 62.851 62.100 0.067 0.000 1.167 127 T CB -0.307 68.580 68.868 0.032 0.000 0.863 127 T HN 0.469 nan 8.240 nan 0.000 0.407 128 A N 1.303 124.178 122.820 0.092 0.000 2.310 128 A HA 0.396 4.716 4.320 0.000 0.000 0.260 128 A C 0.291 177.924 177.584 0.082 0.000 1.112 128 A CA -0.547 51.536 52.037 0.077 0.000 0.804 128 A CB -0.082 18.959 19.000 0.069 0.000 1.081 128 A HN 0.648 nan 8.150 nan 0.000 0.499 129 E N -0.659 119.574 120.200 0.055 0.000 2.392 129 E HA 0.358 4.708 4.350 0.000 0.000 0.264 129 E C -1.193 175.431 176.600 0.039 0.000 1.024 129 E CA -0.030 56.394 56.400 0.040 0.000 0.903 129 E CB 0.730 30.446 29.700 0.026 0.000 0.963 129 E HN 0.304 nan 8.360 nan 0.000 0.432 130 V N 5.730 125.656 119.914 0.019 0.000 2.350 130 V HA 0.268 4.388 4.120 0.000 0.000 0.285 130 V C 0.204 176.297 176.094 -0.002 0.000 1.014 130 V CA -0.618 61.686 62.300 0.006 0.000 0.831 130 V CB 1.267 33.069 31.823 -0.034 0.000 1.000 130 V HN 0.569 nan 8.190 nan 0.000 0.433 131 R N 2.224 122.727 120.500 0.006 0.000 2.410 131 R HA 0.369 4.709 4.340 0.000 0.000 0.288 131 R C 0.507 176.807 176.300 0.001 0.000 1.051 131 R CA -0.217 55.885 56.100 0.003 0.000 1.021 131 R CB 1.698 32.002 30.300 0.007 0.000 1.032 131 R HN 0.712 nan 8.270 nan 0.000 0.481 132 S N 0.651 116.350 115.700 -0.002 0.000 2.563 132 S HA 0.082 4.552 4.470 0.000 0.000 0.294 132 S C 1.304 175.907 174.600 0.005 0.000 1.279 132 S CA 1.178 59.377 58.200 -0.001 0.000 1.069 132 S CB 0.129 63.327 63.200 -0.003 0.000 0.828 132 S HN 0.818 nan 8.310 nan 0.000 0.497 133 G N 3.072 111.878 108.800 0.010 0.000 2.196 133 G HA2 -0.347 3.613 3.960 0.000 0.000 0.268 133 G HA3 -0.347 3.613 3.960 0.000 0.000 0.268 133 G C 0.164 175.072 174.900 0.014 0.000 0.975 133 G CA 0.769 45.877 45.100 0.014 0.000 0.648 133 G HN 1.237 nan 8.290 nan 0.000 0.538 134 Q N 0.424 120.232 119.800 0.014 0.000 2.333 134 Q HA 0.168 4.508 4.340 0.000 0.000 0.299 134 Q C 0.870 176.881 176.000 0.018 0.000 1.067 134 Q CA 0.658 56.470 55.803 0.015 0.000 0.943 134 Q CB 0.103 28.852 28.738 0.018 0.000 1.233 134 Q HN 0.392 nan 8.270 nan 0.000 0.401 135 N N 1.522 120.231 118.700 0.015 0.000 2.696 135 N HA -0.207 4.533 4.740 0.000 0.000 0.249 135 N C -1.127 174.389 175.510 0.009 0.000 1.090 135 N CA 1.338 54.395 53.050 0.012 0.000 0.716 135 N CB -1.211 37.287 38.487 0.018 0.000 1.020 135 N HN 0.591 nan 8.380 nan 0.000 0.548 136 I N 1.284 121.860 120.570 0.009 0.000 2.382 136 I HA 0.175 4.345 4.170 0.000 0.000 0.285 136 I C 0.559 176.674 176.117 -0.003 0.000 1.007 136 I CA -0.552 60.754 61.300 0.010 0.000 1.142 136 I CB 1.084 39.097 38.000 0.022 0.000 1.289 136 I HN -0.242 nan 8.210 nan 0.000 0.453 137 R N 5.778 126.267 120.500 -0.018 0.000 2.401 137 R HA 0.314 4.654 4.340 0.000 0.000 0.299 137 R C -0.320 175.955 176.300 -0.041 0.000 1.064 137 R CA -0.694 55.383 56.100 -0.038 0.000 1.000 137 R CB 0.562 30.823 30.300 -0.065 0.000 0.973 137 R HN 0.376 nan 8.270 nan 0.000 0.438 138 R N 2.545 123.025 120.500 -0.034 0.000 2.349 138 R HA 0.107 4.447 4.340 0.000 0.000 0.299 138 R C 0.269 176.543 176.300 -0.043 0.000 1.027 138 R CA -0.869 55.217 56.100 -0.024 0.000 0.958 138 R CB 0.777 31.071 30.300 -0.010 0.000 1.047 138 R HN 0.576 nan 8.270 nan 0.000 0.468 139 R N 0.931 121.412 120.500 -0.032 0.000 2.549 139 R HA -0.010 4.330 4.340 0.000 0.000 0.336 139 R C 0.481 176.762 176.300 -0.032 0.000 0.891 139 R CA 1.547 57.624 56.100 -0.039 0.000 1.102 139 R CB -0.412 29.896 30.300 0.013 0.000 0.899 139 R HN 0.863 nan 8.270 nan 0.000 0.407 140 G N 3.448 112.219 108.800 -0.049 0.000 2.132 140 G HA2 -0.304 3.656 3.960 0.000 0.000 0.234 140 G HA3 -0.304 3.656 3.960 0.000 0.000 0.234 140 G C 0.219 175.096 174.900 -0.038 0.000 0.989 140 G CA 0.360 45.436 45.100 -0.039 0.000 0.676 140 G HN 0.838 nan 8.290 nan 0.000 0.522 141 E N -0.363 119.812 120.200 -0.043 0.000 2.494 141 E HA 0.225 4.575 4.350 0.000 0.000 0.193 141 E C 0.964 177.540 176.600 -0.039 0.000 1.074 141 E CA 0.725 57.103 56.400 -0.037 0.000 0.867 141 E CB 0.227 29.907 29.700 -0.034 0.000 0.924 141 E HN 0.389 nan 8.360 nan 0.000 0.502 142 D N 0.316 120.687 120.400 -0.047 0.000 2.871 142 D HA 0.253 4.893 4.640 0.000 0.000 0.291 142 D C 0.301 176.566 176.300 -0.059 0.000 1.150 142 D CA 0.261 54.231 54.000 -0.050 0.000 0.999 142 D CB 0.941 41.709 40.800 -0.053 0.000 1.452 142 D HN 0.077 nan 8.370 nan 0.000 0.465 143 I N 1.573 122.107 120.570 -0.061 0.000 2.478 143 I HA 0.182 4.352 4.170 0.000 0.000 0.287 143 I C -0.647 175.438 176.117 -0.052 0.000 1.042 143 I CA -0.585 60.674 61.300 -0.068 0.000 1.067 143 I CB 2.198 40.150 38.000 -0.080 0.000 1.233 143 I HN -0.166 nan 8.210 nan 0.000 0.431 144 S N 4.526 120.198 115.700 -0.048 0.000 2.480 144 S HA 0.741 5.211 4.470 0.000 0.000 0.286 144 S C 0.216 174.797 174.600 -0.031 0.000 1.180 144 S CA -0.876 57.303 58.200 -0.034 0.000 1.075 144 S CB 1.724 64.906 63.200 -0.029 0.000 0.996 144 S HN 0.723 nan 8.310 nan 0.000 0.487 145 A N 2.183 124.990 122.820 -0.021 0.000 2.561 145 A HA 0.494 4.814 4.320 0.000 0.000 0.234 145 A C 1.573 179.148 177.584 -0.016 0.000 1.055 145 A CA 0.287 52.314 52.037 -0.016 0.000 0.756 145 A CB -1.186 17.811 19.000 -0.005 0.000 0.986 145 A HN 2.375 nan 8.150 nan 0.000 0.505 146 G N 0.361 109.151 108.800 -0.016 0.000 2.217 146 G HA2 0.148 4.108 3.960 0.000 0.000 0.246 146 G HA3 0.148 4.108 3.960 0.000 0.000 0.246 146 G C 0.645 175.532 174.900 -0.022 0.000 0.990 146 G CA 0.585 45.676 45.100 -0.015 0.000 0.627 146 G HN 2.228 nan 8.290 nan 0.000 0.522 147 A N -0.144 122.656 122.820 -0.033 0.000 2.332 147 A HA 0.702 5.022 4.320 0.000 0.000 0.258 147 A C 0.507 178.057 177.584 -0.057 0.000 1.087 147 A CA 0.299 52.308 52.037 -0.046 0.000 0.802 147 A CB 1.110 20.075 19.000 -0.058 0.000 1.042 147 A HN 1.099 nan 8.150 nan 0.000 0.489 148 V N 2.910 122.787 119.914 -0.062 0.000 2.368 148 V HA 0.120 4.240 4.120 0.000 0.000 0.266 148 V C 1.088 177.101 176.094 -0.135 0.000 1.045 148 V CA -0.006 62.253 62.300 -0.068 0.000 0.899 148 V CB 0.902 32.701 31.823 -0.041 0.000 1.006 148 V HN 0.736 nan 8.190 nan 0.000 0.470 149 V N 5.463 125.259 119.914 -0.196 0.000 2.331 149 V HA 0.118 4.238 4.120 0.000 0.000 0.242 149 V C 0.373 176.058 176.094 -0.681 0.000 1.034 149 V CA 1.327 63.354 62.300 -0.455 0.000 1.027 149 V CB -0.185 31.351 31.823 -0.479 0.000 0.667 149 V HN 0.650 nan 8.190 nan 0.000 0.457 150 F N 1.205 121.146 119.950 -0.015 0.000 2.529 150 F HA 0.538 5.065 4.527 0.000 0.000 0.320 150 F C -2.554 173.236 175.800 -0.017 0.000 1.118 150 F CA -2.517 55.472 58.000 -0.019 0.000 0.915 150 F CB 2.051 41.037 39.000 -0.024 0.000 1.161 150 F HN -0.044 nan 8.300 nan 0.000 0.445 151 P HA 0.244 nan 4.420 nan 0.000 0.277 151 P C -0.734 176.609 177.300 0.071 0.000 1.240 151 P CA -0.327 62.823 63.100 0.084 0.000 0.798 151 P CB 1.133 32.866 31.700 0.056 0.000 0.979 152 A N 1.545 124.391 122.820 0.044 0.000 2.520 152 A HA 0.405 4.725 4.320 0.000 0.000 0.235 152 A C 1.456 179.050 177.584 0.017 0.000 1.065 152 A CA 0.934 52.987 52.037 0.028 0.000 0.764 152 A CB -1.500 17.513 19.000 0.020 0.000 1.002 152 A HN 0.915 nan 8.150 nan 0.000 0.502 153 G N 1.134 109.936 108.800 0.003 0.000 2.176 153 G HA2 -0.176 3.784 3.960 0.000 0.000 0.232 153 G HA3 -0.176 3.784 3.960 0.000 0.000 0.232 153 G C 0.358 175.246 174.900 -0.020 0.000 0.986 153 G CA 0.374 45.470 45.100 -0.008 0.000 0.643 153 G HN 1.210 nan 8.290 nan 0.000 0.522 154 T N 1.040 115.581 114.554 -0.021 0.000 2.817 154 T HA 0.477 4.827 4.350 0.000 0.000 0.293 154 T C 0.534 175.170 174.700 -0.106 0.000 0.964 154 T CA -0.285 61.784 62.100 -0.052 0.000 1.085 154 T CB 1.454 70.299 68.868 -0.038 0.000 0.921 154 T HN 0.460 nan 8.240 nan 0.000 0.502 155 R N 3.881 124.305 120.500 -0.126 0.000 2.288 155 R HA 0.247 4.587 4.340 0.000 0.000 0.330 155 R C -0.271 175.872 176.300 -0.262 0.000 1.069 155 R CA -0.445 55.555 56.100 -0.166 0.000 0.941 155 R CB -0.075 30.140 30.300 -0.141 0.000 0.998 155 R HN 0.590 nan 8.270 nan 0.000 0.452 156 L N 4.176 125.223 121.223 -0.294 0.000 2.410 156 L HA 0.189 4.530 4.340 0.000 0.000 0.273 156 L C 0.549 177.080 176.870 -0.564 0.000 1.152 156 L CA 0.286 54.896 54.840 -0.383 0.000 0.855 156 L CB 1.111 42.996 42.059 -0.290 0.000 1.129 156 L HN 0.723 nan 8.230 nan 0.000 0.463 157 T N -0.062 114.172 114.554 -0.533 0.000 2.716 157 T HA 0.170 4.520 4.350 0.000 0.000 0.286 157 T C 1.046 175.574 174.700 -0.287 0.000 1.052 157 T CA -0.429 61.290 62.100 -0.635 0.000 1.024 157 T CB 1.815 70.436 68.868 -0.412 0.000 1.349 157 T HN 0.613 nan 8.240 nan 0.000 0.525 158 T N 1.520 116.048 114.554 -0.043 0.000 2.929 158 T HA -0.033 4.317 4.350 0.000 0.000 0.271 158 T C 1.964 176.662 174.700 -0.002 0.000 1.085 158 T CA 1.220 63.362 62.100 0.069 0.000 1.125 158 T CB -0.352 68.609 68.868 0.155 0.000 0.874 158 T HN 0.592 nan 8.240 nan 0.000 0.494 159 A N 1.264 124.054 122.820 -0.051 0.000 1.968 159 A HA -0.020 4.300 4.320 0.000 0.000 0.217 159 A C 2.153 179.699 177.584 -0.065 0.000 1.169 159 A CA 1.232 53.247 52.037 -0.037 0.000 0.638 159 A CB -0.163 18.814 19.000 -0.039 0.000 0.812 159 A HN 0.432 nan 8.150 nan 0.000 0.446 160 E N -0.388 119.671 120.200 -0.235 0.000 2.206 160 E HA 0.194 4.544 4.350 0.000 0.000 0.195 160 E C 1.808 178.274 176.600 -0.222 0.000 0.935 160 E CA 0.216 56.339 56.400 -0.462 0.000 0.875 160 E CB -0.326 28.677 29.700 -1.162 0.000 0.841 160 E HN 0.464 nan 8.360 nan 0.000 0.477 161 L N 1.266 122.380 121.223 -0.181 0.000 2.043 161 L HA -0.142 4.198 4.340 0.000 0.000 0.212 161 L C -0.721 176.154 176.870 0.009 0.000 1.075 161 L CA 1.421 56.217 54.840 -0.073 0.000 0.752 161 L CB -1.261 40.762 42.059 -0.060 0.000 0.891 161 L HN 0.178 nan 8.230 nan 0.000 0.432 162 P HA -0.079 nan 4.420 nan 0.000 0.221 162 P C 1.881 179.224 177.300 0.073 0.000 1.150 162 P CA 0.829 63.957 63.100 0.047 0.000 0.800 162 P CB 0.127 31.853 31.700 0.044 0.000 0.787 163 V N -0.214 119.770 119.914 0.116 0.000 2.379 163 V HA -0.189 3.931 4.120 0.000 0.000 0.245 163 V C 2.291 178.485 176.094 0.166 0.000 1.044 163 V CA 1.483 63.884 62.300 0.168 0.000 1.036 163 V CB -0.940 31.075 31.823 0.321 0.000 0.664 163 V HN 0.046 nan 8.190 nan 0.000 0.453 164 I N 0.499 121.187 120.570 0.197 0.000 2.361 164 I HA -0.205 3.965 4.170 0.000 0.000 0.251 164 I C 2.553 178.721 176.117 0.085 0.000 1.133 164 I CA 1.370 62.763 61.300 0.154 0.000 1.413 164 I CB -0.502 37.578 38.000 0.133 0.000 1.073 164 I HN 0.287 nan 8.210 nan 0.000 0.424 165 A N 0.472 123.333 122.820 0.068 0.000 1.968 165 A HA -0.173 4.147 4.320 0.000 0.000 0.217 165 A C 2.471 180.084 177.584 0.048 0.000 1.169 165 A CA 1.640 53.707 52.037 0.050 0.000 0.638 165 A CB -0.635 18.391 19.000 0.043 0.000 0.812 165 A HN 0.487 nan 8.150 nan 0.000 0.446 166 S N 0.023 115.754 115.700 0.051 0.000 2.442 166 S HA -0.028 4.443 4.470 0.000 0.000 0.236 166 S C 1.497 176.117 174.600 0.034 0.000 1.007 166 S CA 1.199 59.422 58.200 0.040 0.000 0.965 166 S CB -0.551 62.670 63.200 0.035 0.000 0.773 166 S HN 0.469 nan 8.310 nan 0.000 0.504 167 L N 0.637 121.883 121.223 0.038 0.000 2.591 167 L HA 0.337 4.677 4.340 0.000 0.000 0.228 167 L C 1.998 178.888 176.870 0.033 0.000 1.133 167 L CA 0.373 55.230 54.840 0.029 0.000 0.880 167 L CB -0.911 41.165 42.059 0.027 0.000 1.033 167 L HN 0.609 nan 8.230 nan 0.000 0.450 168 G N 0.917 109.739 108.800 0.037 0.000 2.199 168 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 168 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 168 G C 0.327 175.247 174.900 0.033 0.000 0.982 168 G CA -0.200 44.922 45.100 0.035 0.000 0.632 168 G HN 0.302 nan 8.290 nan 0.000 0.529 169 I N 1.423 122.015 120.570 0.036 0.000 2.533 169 I HA 0.411 4.581 4.170 0.000 0.000 0.284 169 I C 1.608 177.744 176.117 0.033 0.000 1.109 169 I CA 0.401 61.722 61.300 0.035 0.000 1.412 169 I CB 1.408 39.433 38.000 0.041 0.000 1.396 169 I HN 0.179 nan 8.210 nan 0.000 0.543 170 A N 5.875 128.712 122.820 0.028 0.000 2.115 170 A HA 0.158 4.478 4.320 0.000 0.000 0.211 170 A C 0.493 178.091 177.584 0.023 0.000 1.169 170 A CA 0.445 52.497 52.037 0.025 0.000 0.787 170 A CB 0.037 19.051 19.000 0.023 0.000 0.858 170 A HN 0.810 nan 8.150 nan 0.000 0.474 171 E N -1.034 119.179 120.200 0.022 0.000 2.433 171 E HA 0.579 4.929 4.350 0.000 0.000 0.278 171 E C -1.220 175.392 176.600 0.020 0.000 0.976 171 E CA -0.982 55.430 56.400 0.019 0.000 0.793 171 E CB 2.030 31.740 29.700 0.017 0.000 1.311 171 E HN 0.321 nan 8.360 nan 0.000 0.460 172 V N -2.908 117.016 119.914 0.016 0.000 3.049 172 V HA 0.669 4.789 4.120 0.000 0.000 0.309 172 V C -2.893 173.207 176.094 0.011 0.000 1.148 172 V CA -2.608 59.702 62.300 0.016 0.000 0.990 172 V CB 1.860 33.692 31.823 0.015 0.000 1.039 172 V HN 0.621 nan 8.190 nan 0.000 0.430 173 P HA 0.473 nan 4.420 nan 0.000 0.286 173 P C -0.593 176.710 177.300 0.005 0.000 1.269 173 P CA -0.102 63.004 63.100 0.010 0.000 0.787 173 P CB 1.588 33.295 31.700 0.012 0.000 0.920 174 V N 1.451 121.366 119.914 0.002 0.000 3.040 174 V HA 0.533 4.653 4.120 0.000 0.000 0.312 174 V C 0.044 176.139 176.094 0.001 0.000 1.115 174 V CA -1.426 60.871 62.300 -0.004 0.000 0.998 174 V CB 1.679 33.496 31.823 -0.011 0.000 1.042 174 V HN 0.251 nan 8.190 nan 0.000 0.433 175 I N 3.410 123.980 120.570 -0.001 0.000 2.588 175 I HA 0.314 4.484 4.170 0.000 0.000 0.283 175 I C 1.203 177.324 176.117 0.007 0.000 1.119 175 I CA 0.074 61.377 61.300 0.005 0.000 1.419 175 I CB 0.738 38.740 38.000 0.004 0.000 1.394 175 I HN 0.920 nan 8.210 nan 0.000 0.562 176 R N 6.730 127.237 120.500 0.012 0.000 2.697 176 R HA 0.078 4.419 4.340 0.000 0.000 0.265 176 R C -0.522 175.787 176.300 0.014 0.000 1.009 176 R CA -0.262 55.846 56.100 0.014 0.000 1.099 176 R CB 0.289 30.599 30.300 0.016 0.000 0.965 176 R HN 0.423 nan 8.270 nan 0.000 0.428 177 K N 1.734 122.142 120.400 0.014 0.000 2.469 177 K HA 0.028 4.349 4.320 0.000 0.000 0.274 177 K C -0.236 176.375 176.600 0.019 0.000 0.983 177 K CA -0.302 55.993 56.287 0.015 0.000 0.974 177 K CB 0.642 33.151 32.500 0.015 0.000 0.913 177 K HN 0.328 nan 8.250 nan 0.000 0.493 178 V N 3.723 123.649 119.914 0.019 0.000 2.555 178 V HA 0.057 4.177 4.120 0.000 0.000 0.286 178 V C 0.610 176.719 176.094 0.026 0.000 1.044 178 V CA -0.142 62.175 62.300 0.029 0.000 1.026 178 V CB 0.557 32.397 31.823 0.029 0.000 0.981 178 V HN 0.626 nan 8.190 nan 0.000 0.480 179 R N 3.628 124.147 120.500 0.032 0.000 2.265 179 R HA 0.634 4.974 4.340 0.000 0.000 0.319 179 R C -1.272 175.045 176.300 0.028 0.000 1.006 179 R CA -0.503 55.611 56.100 0.024 0.000 0.880 179 R CB 1.542 31.857 30.300 0.025 0.000 1.077 179 R HN 0.510 nan 8.270 nan 0.000 0.454 180 V N 2.163 122.081 119.914 0.007 0.000 2.531 180 V HA 0.465 4.585 4.120 0.000 0.000 0.301 180 V C -0.058 176.023 176.094 -0.022 0.000 1.034 180 V CA -1.029 61.274 62.300 0.004 0.000 0.865 180 V CB 1.733 33.559 31.823 0.004 0.000 0.995 180 V HN 0.898 nan 8.190 nan 0.000 0.424 181 A N 5.719 128.536 122.820 -0.005 0.000 2.309 181 A HA 0.828 5.148 4.320 0.000 0.000 0.298 181 A C -0.713 176.831 177.584 -0.067 0.000 1.165 181 A CA -0.372 51.664 52.037 -0.001 0.000 0.821 181 A CB 0.742 19.773 19.000 0.052 0.000 1.102 181 A HN 0.813 nan 8.150 nan 0.000 0.500 182 L N 3.606 124.799 121.223 -0.050 0.000 2.408 182 L HA 0.870 5.210 4.340 0.000 0.000 0.268 182 L C -1.602 175.282 176.870 0.022 0.000 0.986 182 L CA -0.631 54.137 54.840 -0.120 0.000 0.820 182 L CB 1.786 43.777 42.059 -0.113 0.000 1.303 182 L HN 0.938 nan 8.230 nan 0.000 0.411 183 F N 1.179 121.097 119.950 -0.054 0.000 2.770 183 F HA 0.710 5.237 4.527 0.000 0.000 0.313 183 F C -1.131 174.655 175.800 -0.023 0.000 1.154 183 F CA -0.835 57.139 58.000 -0.045 0.000 0.923 183 F CB 1.127 40.080 39.000 -0.079 0.000 1.301 183 F HN 0.391 nan 8.300 nan 0.000 0.449 184 S N -0.002 115.920 115.700 0.371 0.000 2.667 184 S HA 0.908 5.378 4.470 0.000 0.000 0.292 184 S C -1.102 173.658 174.600 0.266 0.000 1.126 184 S CA -0.523 57.832 58.200 0.260 0.000 0.881 184 S CB 1.980 65.258 63.200 0.131 0.000 1.132 184 S HN 1.208 nan 8.310 nan 0.000 0.492 185 T N -0.955 113.718 114.554 0.198 0.000 2.894 185 T HA 0.740 5.090 4.350 0.000 0.000 0.309 185 T C -0.803 173.968 174.700 0.118 0.000 1.208 185 T CA 0.333 62.525 62.100 0.152 0.000 1.016 185 T CB 1.176 70.147 68.868 0.171 0.000 1.192 185 T HN 2.209 nan 8.240 nan 0.000 0.491 186 G N 3.008 111.871 108.800 0.105 0.000 2.677 186 G HA2 0.131 4.091 3.960 0.000 0.000 0.321 186 G HA3 0.131 4.091 3.960 0.000 0.000 0.321 186 G C 0.016 174.957 174.900 0.068 0.000 1.449 186 G CA -0.353 44.800 45.100 0.089 0.000 1.064 186 G HN 0.640 nan 8.290 nan 0.000 0.627 187 D N 1.201 121.641 120.400 0.067 0.000 2.228 187 D HA -0.101 4.539 4.640 0.000 0.000 0.203 187 D C 2.175 178.490 176.300 0.026 0.000 0.988 187 D CA 1.810 55.837 54.000 0.044 0.000 0.864 187 D CB 0.245 41.070 40.800 0.042 0.000 0.928 187 D HN 0.771 nan 8.370 nan 0.000 0.469 188 E N -0.080 120.134 120.200 0.024 0.000 2.418 188 E HA 0.012 4.362 4.350 0.000 0.000 0.197 188 E C 0.547 177.140 176.600 -0.012 0.000 1.026 188 E CA 0.159 56.560 56.400 0.002 0.000 0.862 188 E CB -0.241 29.462 29.700 0.006 0.000 0.799 188 E HN 0.265 nan 8.360 nan 0.000 0.518 189 L N 1.628 122.858 121.223 0.012 0.000 2.319 189 L HA 0.312 4.652 4.340 0.000 0.000 0.280 189 L C -0.001 176.878 176.870 0.014 0.000 1.099 189 L CA -0.570 54.279 54.840 0.016 0.000 0.828 189 L CB 0.796 42.882 42.059 0.046 0.000 1.150 189 L HN 0.054 nan 8.230 nan 0.000 0.442 190 Q N 2.548 122.354 119.800 0.009 0.000 2.377 190 Q HA 0.561 4.901 4.340 0.000 0.000 0.271 190 Q C -1.029 175.083 176.000 0.186 0.000 1.077 190 Q CA -0.486 55.346 55.803 0.048 0.000 0.820 190 Q CB 2.137 30.835 28.738 -0.066 0.000 1.347 190 Q HN 0.477 nan 8.270 nan 0.000 0.444 191 L N 4.378 125.701 121.223 0.167 0.000 2.418 191 L HA 0.511 4.851 4.340 0.000 0.000 0.265 191 L C -1.870 175.104 176.870 0.173 0.000 1.143 191 L CA -1.999 52.928 54.840 0.146 0.000 0.809 191 L CB 0.936 43.038 42.059 0.073 0.000 1.124 191 L HN 0.595 nan 8.230 nan 0.000 0.456 192 P HA 0.023 nan 4.420 nan 0.000 0.269 192 P C 0.621 177.866 177.300 -0.091 0.000 1.209 192 P CA 0.661 63.648 63.100 -0.189 0.000 0.776 192 P CB 0.970 32.557 31.700 -0.188 0.000 0.876 193 G N 1.371 110.096 108.800 -0.125 0.000 2.363 193 G HA2 -0.219 3.741 3.960 0.000 0.000 0.238 193 G HA3 -0.219 3.741 3.960 0.000 0.000 0.238 193 G C 0.211 175.137 174.900 0.042 0.000 1.062 193 G CA -0.202 44.876 45.100 -0.038 0.000 0.629 193 G HN 0.622 nan 8.290 nan 0.000 0.514 194 Q N 1.894 121.758 119.800 0.107 0.000 2.354 194 Q HA 0.400 4.740 4.340 0.000 0.000 0.244 194 Q C -2.242 173.878 176.000 0.200 0.000 0.969 194 Q CA -1.253 54.629 55.803 0.132 0.000 0.885 194 Q CB 1.265 30.078 28.738 0.125 0.000 1.241 194 Q HN 0.381 nan 8.270 nan 0.000 0.461 195 P HA 0.073 nan 4.420 nan 0.000 0.275 195 P C -0.678 176.638 177.300 0.026 0.000 1.227 195 P CA -0.479 62.676 63.100 0.091 0.000 0.781 195 P CB 0.574 32.302 31.700 0.047 0.000 0.906 196 L N 3.353 124.559 121.223 -0.029 0.000 2.418 196 L HA 0.307 4.647 4.340 0.000 0.000 0.274 196 L C 1.346 178.158 176.870 -0.097 0.000 1.135 196 L CA 0.625 55.354 54.840 -0.185 0.000 0.870 196 L CB -0.133 41.774 42.059 -0.254 0.000 1.154 196 L HN 0.584 nan 8.230 nan 0.000 0.462 197 G N 3.151 111.893 108.800 -0.097 0.000 2.481 197 G HA2 0.003 3.963 3.960 0.000 0.000 0.251 197 G HA3 0.003 3.963 3.960 0.000 0.000 0.251 197 G C 0.423 175.292 174.900 -0.051 0.000 1.492 197 G CA 0.133 45.200 45.100 -0.055 0.000 1.060 197 G HN 0.678 nan 8.290 nan 0.000 0.553 198 D N -0.515 119.865 120.400 -0.034 0.000 2.049 198 D HA 0.034 4.674 4.640 0.000 0.000 0.233 198 D C 2.167 178.448 176.300 -0.032 0.000 0.994 198 D CA 1.752 55.737 54.000 -0.026 0.000 0.925 198 D CB -0.535 40.255 40.800 -0.015 0.000 1.146 198 D HN 0.414 nan 8.370 nan 0.000 0.472 199 G N 0.285 109.069 108.800 -0.026 0.000 3.943 199 G HA2 0.171 4.131 3.960 0.000 0.000 0.275 199 G HA3 0.171 4.131 3.960 0.000 0.000 0.275 199 G C -0.262 174.615 174.900 -0.039 0.000 1.234 199 G CA -0.254 44.831 45.100 -0.026 0.000 1.522 199 G HN 0.166 nan 8.290 nan 0.000 0.636 200 Q N -0.230 119.528 119.800 -0.071 0.000 2.180 200 Q HA 0.724 5.064 4.340 0.000 0.000 0.241 200 Q C -0.223 175.682 176.000 -0.159 0.000 0.970 200 Q CA -0.557 55.182 55.803 -0.105 0.000 0.919 200 Q CB 2.344 31.003 28.738 -0.132 0.000 1.222 200 Q HN 0.529 nan 8.270 nan 0.000 0.482 201 I N -3.157 117.305 120.570 -0.181 0.000 3.006 201 I HA 0.404 4.574 4.170 0.000 0.000 0.306 201 I C -1.367 174.620 176.117 -0.216 0.000 1.250 201 I CA -1.308 59.870 61.300 -0.203 0.000 0.996 201 I CB 1.380 39.344 38.000 -0.060 0.000 1.261 201 I HN 0.457 nan 8.210 nan 0.000 0.442 202 Y N 1.316 121.614 120.300 -0.004 0.000 2.335 202 Y HA 0.229 4.779 4.550 0.000 0.000 0.331 202 Y C 0.481 176.369 175.900 -0.020 0.000 1.094 202 Y CA -0.040 58.052 58.100 -0.013 0.000 1.253 202 Y CB 0.544 38.991 38.460 -0.023 0.000 1.203 202 Y HN 0.545 nan 8.280 nan 0.000 0.508 203 D N 1.735 122.226 120.400 0.151 0.000 2.450 203 D HA -0.004 4.636 4.640 0.000 0.000 0.247 203 D C 0.740 177.062 176.300 0.036 0.000 1.162 203 D CA 0.529 54.574 54.000 0.074 0.000 0.879 203 D CB 0.935 41.775 40.800 0.066 0.000 1.163 203 D HN 0.746 nan 8.370 nan 0.000 0.472 204 T N 0.123 114.672 114.554 -0.009 0.000 2.980 204 T HA 0.044 4.394 4.350 0.000 0.000 0.252 204 T C 1.377 176.010 174.700 -0.112 0.000 0.962 204 T CA -0.331 61.719 62.100 -0.083 0.000 0.932 204 T CB -0.116 68.666 68.868 -0.143 0.000 1.188 204 T HN 0.135 nan 8.240 nan 0.000 0.500 205 N N 1.973 120.633 118.700 -0.066 0.000 2.069 205 N HA 0.007 4.747 4.740 0.000 0.000 0.191 205 N C 1.906 177.373 175.510 -0.073 0.000 1.031 205 N CA 1.312 54.326 53.050 -0.059 0.000 0.852 205 N CB -0.405 38.079 38.487 -0.005 0.000 1.018 205 N HN 0.417 nan 8.380 nan 0.000 0.423 206 R N 0.626 121.101 120.500 -0.041 0.000 2.096 206 R HA -0.062 4.278 4.340 0.000 0.000 0.240 206 R C 2.183 178.465 176.300 -0.030 0.000 1.139 206 R CA 0.945 57.028 56.100 -0.028 0.000 0.952 206 R CB -0.452 29.859 30.300 0.017 0.000 0.854 206 R HN 0.231 nan 8.270 nan 0.000 0.436 207 L N 0.101 121.293 121.223 -0.052 0.000 2.017 207 L HA -0.177 4.164 4.340 0.000 0.000 0.208 207 L C 2.326 179.142 176.870 -0.091 0.000 1.073 207 L CA 1.851 56.646 54.840 -0.075 0.000 0.745 207 L CB -0.671 41.325 42.059 -0.106 0.000 0.894 207 L HN 0.361 nan 8.230 nan 0.000 0.432 208 A N -0.493 122.250 122.820 -0.129 0.000 1.865 208 A HA -0.204 4.116 4.320 0.000 0.000 0.217 208 A C 2.183 179.632 177.584 -0.225 0.000 1.191 208 A CA 2.178 54.123 52.037 -0.153 0.000 0.623 208 A CB -1.016 17.897 19.000 -0.144 0.000 0.826 208 A HN 0.338 nan 8.150 nan 0.000 0.444 209 V N -0.263 119.482 119.914 -0.282 0.000 2.407 209 V HA -0.256 3.864 4.120 0.000 0.000 0.248 209 V C 2.552 178.458 176.094 -0.312 0.000 1.055 209 V CA 2.190 64.190 62.300 -0.500 0.000 1.049 209 V CB -1.042 30.523 31.823 -0.430 0.000 0.662 209 V HN 0.764 nan 8.190 nan 0.000 0.455 210 H N 0.392 119.326 119.070 -0.227 0.000 2.290 210 H HA -0.117 4.439 4.556 0.000 0.000 0.298 210 H C 2.194 177.441 175.328 -0.136 0.000 1.087 210 H CA 2.125 58.085 56.048 -0.146 0.000 1.291 210 H CB -0.252 29.451 29.762 -0.099 0.000 1.369 210 H HN 0.343 nan 8.280 nan 0.000 0.492 211 L N -0.210 121.055 121.223 0.070 0.000 2.012 211 L HA -0.245 4.095 4.340 0.000 0.000 0.210 211 L C 3.091 179.936 176.870 -0.042 0.000 1.073 211 L CA 1.535 56.378 54.840 0.005 0.000 0.748 211 L CB -0.475 41.547 42.059 -0.062 0.000 0.891 211 L HN 0.254 nan 8.230 nan 0.000 0.431 212 M N -0.633 118.888 119.600 -0.131 0.000 2.086 212 M HA -0.234 4.246 4.480 0.000 0.000 0.261 212 M C 2.391 178.679 176.300 -0.019 0.000 1.067 212 M CA 1.812 57.044 55.300 -0.115 0.000 1.116 212 M CB -0.499 31.975 32.600 -0.210 0.000 1.348 212 M HN 0.239 nan 8.290 nan 0.000 0.407 213 L N -0.221 120.972 121.223 -0.049 0.000 2.012 213 L HA -0.247 4.093 4.340 0.000 0.000 0.210 213 L C 2.415 179.288 176.870 0.005 0.000 1.073 213 L CA 1.523 56.373 54.840 0.016 0.000 0.748 213 L CB -0.627 41.395 42.059 -0.063 0.000 0.891 213 L HN 0.350 nan 8.230 nan 0.000 0.431 214 E N -0.659 119.544 120.200 0.004 0.000 2.077 214 E HA -0.243 4.107 4.350 0.000 0.000 0.193 214 E C 2.294 178.907 176.600 0.021 0.000 0.989 214 E CA 0.992 57.408 56.400 0.026 0.000 0.800 214 E CB 0.155 29.902 29.700 0.079 0.000 0.746 214 E HN 0.336 nan 8.360 nan 0.000 0.452 215 Q N -0.098 119.709 119.800 0.011 0.000 2.224 215 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 215 Q C 2.031 178.041 176.000 0.016 0.000 0.970 215 Q CA 0.840 56.647 55.803 0.005 0.000 0.865 215 Q CB -0.029 28.698 28.738 -0.018 0.000 0.922 215 Q HN 0.393 nan 8.270 nan 0.000 0.445 216 L N -0.822 120.413 121.223 0.020 0.000 2.610 216 L HA 0.061 4.401 4.340 0.000 0.000 0.232 216 L C 1.033 177.916 176.870 0.021 0.000 1.149 216 L CA 0.564 55.414 54.840 0.017 0.000 0.872 216 L CB -0.263 41.812 42.059 0.027 0.000 0.992 216 L HN 0.357 nan 8.230 nan 0.000 0.447 217 G N -0.868 107.949 108.800 0.027 0.000 2.141 217 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 217 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 217 G C 0.244 175.155 174.900 0.019 0.000 0.982 217 G CA -0.041 45.076 45.100 0.029 0.000 0.662 217 G HN 0.334 nan 8.290 nan 0.000 0.527 218 C N 0.069 119.377 119.300 0.013 0.000 2.443 218 C HA 0.638 5.098 4.460 0.000 0.000 0.369 218 C C 0.871 175.857 174.990 -0.007 0.000 1.241 218 C CA -0.515 58.507 59.018 0.006 0.000 2.413 218 C CB 1.259 29.003 27.740 0.008 0.000 2.451 218 C HN 0.557 nan 8.230 nan 0.000 0.595 219 E N 0.618 120.813 120.200 -0.008 0.000 2.130 219 E HA 0.424 4.774 4.350 0.000 0.000 0.284 219 E C -1.038 175.534 176.600 -0.047 0.000 1.018 219 E CA -0.147 56.244 56.400 -0.015 0.000 0.817 219 E CB 0.784 30.483 29.700 -0.001 0.000 1.078 219 E HN 0.472 nan 8.360 nan 0.000 0.396 220 V N 6.212 126.070 119.914 -0.093 0.000 2.509 220 V HA 0.290 4.410 4.120 0.000 0.000 0.284 220 V C 0.196 176.215 176.094 -0.125 0.000 1.047 220 V CA -0.435 61.750 62.300 -0.191 0.000 0.952 220 V CB 1.271 32.789 31.823 -0.507 0.000 0.988 220 V HN 0.623 nan 8.190 nan 0.000 0.469 221 I N 4.182 124.695 120.570 -0.095 0.000 2.502 221 I HA 0.321 4.491 4.170 0.000 0.000 0.276 221 I C 0.088 176.199 176.117 -0.010 0.000 1.057 221 I CA -0.148 61.136 61.300 -0.027 0.000 1.163 221 I CB 0.654 38.656 38.000 0.002 0.000 1.288 221 I HN 0.615 nan 8.210 nan 0.000 0.479 222 N N 4.884 123.592 118.700 0.013 0.000 2.402 222 N HA 0.154 4.894 4.740 0.000 0.000 0.252 222 N C 0.622 176.184 175.510 0.088 0.000 1.118 222 N CA -0.498 52.596 53.050 0.073 0.000 0.945 222 N CB 0.793 39.390 38.487 0.184 0.000 1.147 222 N HN 0.470 nan 8.380 nan 0.000 0.495 223 L N 3.215 124.506 121.223 0.113 0.000 2.591 223 L HA 0.290 4.630 4.340 0.000 0.000 0.228 223 L C 1.505 178.417 176.870 0.070 0.000 1.133 223 L CA 0.593 55.483 54.840 0.083 0.000 0.880 223 L CB -1.473 40.636 42.059 0.083 0.000 1.033 223 L HN 0.815 nan 8.230 nan 0.000 0.450 224 G N 0.061 108.921 108.800 0.100 0.000 2.601 224 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 224 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 224 G C 0.133 175.089 174.900 0.093 0.000 1.294 224 G CA -0.160 44.988 45.100 0.081 0.000 0.912 224 G HN 0.131 nan 8.290 nan 0.000 0.574 225 I N 1.376 121.985 120.570 0.065 0.000 2.352 225 I HA 0.258 4.428 4.170 0.000 0.000 0.290 225 I C 0.420 176.554 176.117 0.029 0.000 1.036 225 I CA -0.624 60.716 61.300 0.067 0.000 1.336 225 I CB 0.840 38.876 38.000 0.060 0.000 1.407 225 I HN 0.233 nan 8.210 nan 0.000 0.497 226 I N 6.692 127.271 120.570 0.014 0.000 2.365 226 I HA 0.251 4.421 4.170 0.000 0.000 0.291 226 I C 0.678 176.806 176.117 0.018 0.000 1.004 226 I CA -0.525 60.747 61.300 -0.046 0.000 1.311 226 I CB 0.878 38.766 38.000 -0.186 0.000 1.401 226 I HN 0.678 nan 8.210 nan 0.000 0.491 227 R N 3.561 124.072 120.500 0.018 0.000 2.734 227 R HA 0.122 4.462 4.340 0.000 0.000 0.266 227 R C -0.559 175.791 176.300 0.082 0.000 1.044 227 R CA -0.551 55.575 56.100 0.043 0.000 1.128 227 R CB 0.506 30.821 30.300 0.025 0.000 1.010 227 R HN 0.387 nan 8.270 nan 0.000 0.461 228 D N 1.505 121.965 120.400 0.099 0.000 2.597 228 D HA 0.050 4.690 4.640 0.000 0.000 0.228 228 D C -1.050 175.264 176.300 0.024 0.000 1.120 228 D CA 0.819 54.919 54.000 0.168 0.000 1.083 228 D CB -0.229 40.662 40.800 0.152 0.000 1.116 228 D HN 0.488 nan 8.370 nan 0.000 0.487 229 D N 0.086 120.500 120.400 0.022 0.000 2.936 229 D HA 0.245 4.885 4.640 0.000 0.000 0.238 229 D C -2.012 174.229 176.300 -0.098 0.000 1.248 229 D CA -1.778 52.151 54.000 -0.117 0.000 0.903 229 D CB 2.012 42.803 40.800 -0.016 0.000 1.544 229 D HN -0.178 nan 8.370 nan 0.000 0.543 230 P HA -0.204 nan 4.420 nan 0.000 0.217 230 P C 0.806 177.992 177.300 -0.190 0.000 1.151 230 P CA 1.273 64.241 63.100 -0.220 0.000 0.849 230 P CB 0.082 31.531 31.700 -0.418 0.000 0.787 231 H N -1.274 117.791 119.070 -0.007 0.000 2.372 231 H HA 0.162 4.718 4.556 0.000 0.000 0.301 231 H C 2.009 177.342 175.328 0.007 0.000 1.065 231 H CA 1.322 57.370 56.048 0.001 0.000 1.364 231 H CB -0.791 28.959 29.762 -0.019 0.000 1.406 231 H HN 0.056 nan 8.280 nan 0.000 0.521 232 A N 1.832 124.720 122.820 0.113 0.000 1.883 232 A HA -0.140 4.181 4.320 0.000 0.000 0.217 232 A C 2.606 180.196 177.584 0.009 0.000 1.186 232 A CA 1.151 53.214 52.037 0.043 0.000 0.624 232 A CB -0.991 18.024 19.000 0.024 0.000 0.822 232 A HN 0.309 nan 8.150 nan 0.000 0.444 233 L N -1.133 120.126 121.223 0.061 0.000 2.017 233 L HA -0.202 4.138 4.340 0.000 0.000 0.208 233 L C 2.906 179.872 176.870 0.160 0.000 1.073 233 L CA 1.643 56.533 54.840 0.084 0.000 0.745 233 L CB -0.366 41.834 42.059 0.234 0.000 0.894 233 L HN 0.426 nan 8.230 nan 0.000 0.432 234 R N -0.734 119.847 120.500 0.135 0.000 2.081 234 R HA -0.161 4.179 4.340 0.000 0.000 0.235 234 R C 2.288 178.658 176.300 0.117 0.000 1.131 234 R CA 1.327 57.504 56.100 0.128 0.000 0.960 234 R CB -0.362 29.973 30.300 0.059 0.000 0.856 234 R HN 0.432 nan 8.270 nan 0.000 0.436 235 A N 1.132 123.992 122.820 0.066 0.000 1.877 235 A HA -0.156 4.164 4.320 0.000 0.000 0.216 235 A C 2.363 179.940 177.584 -0.012 0.000 1.186 235 A CA 1.783 53.837 52.037 0.030 0.000 0.620 235 A CB -0.711 18.296 19.000 0.013 0.000 0.822 235 A HN 0.418 nan 8.150 nan 0.000 0.443 236 A N -1.216 121.540 122.820 -0.107 0.000 1.883 236 A HA -0.080 4.240 4.320 0.000 0.000 0.217 236 A C 2.034 179.508 177.584 -0.185 0.000 1.186 236 A CA 1.640 53.495 52.037 -0.303 0.000 0.624 236 A CB -0.802 17.729 19.000 -0.781 0.000 0.822 236 A HN 0.491 nan 8.150 nan 0.000 0.444 237 F N -0.189 119.722 119.950 -0.065 0.000 2.102 237 F HA -0.125 4.403 4.527 0.000 0.000 0.298 237 F C 2.172 177.999 175.800 0.045 0.000 1.105 237 F CA 1.618 59.665 58.000 0.078 0.000 1.239 237 F CB -0.306 38.716 39.000 0.036 0.000 0.991 237 F HN 0.116 nan 8.300 nan 0.000 0.474 238 I N 0.140 120.829 120.570 0.198 0.000 2.208 238 I HA -0.320 3.850 4.170 0.000 0.000 0.245 238 I C 2.432 178.594 176.117 0.076 0.000 1.097 238 I CA 1.962 63.326 61.300 0.106 0.000 1.363 238 I CB -0.551 37.487 38.000 0.065 0.000 1.051 238 I HN 0.203 nan 8.210 nan 0.000 0.413 239 E N 1.641 121.875 120.200 0.056 0.000 2.047 239 E HA -0.200 4.150 4.350 0.000 0.000 0.191 239 E C 2.229 178.862 176.600 0.055 0.000 0.987 239 E CA 1.348 57.770 56.400 0.037 0.000 0.799 239 E CB -0.201 29.506 29.700 0.011 0.000 0.752 239 E HN 0.389 nan 8.360 nan 0.000 0.449 240 A N 1.180 124.048 122.820 0.080 0.000 1.865 240 A HA -0.285 4.035 4.320 0.000 0.000 0.217 240 A C 2.089 179.731 177.584 0.098 0.000 1.191 240 A CA 2.095 54.195 52.037 0.106 0.000 0.623 240 A CB -1.180 17.923 19.000 0.172 0.000 0.826 240 A HN 0.548 nan 8.150 nan 0.000 0.444 241 D N -0.296 120.177 120.400 0.121 0.000 2.221 241 D HA -0.146 4.494 4.640 0.000 0.000 0.204 241 D C 2.024 178.351 176.300 0.045 0.000 0.982 241 D CA 1.732 55.785 54.000 0.089 0.000 0.857 241 D CB -0.018 40.840 40.800 0.096 0.000 0.934 241 D HN 0.505 nan 8.370 nan 0.000 0.475 242 S N -0.986 114.740 115.700 0.044 0.000 2.522 242 S HA -0.119 4.351 4.470 0.000 0.000 0.227 242 S C 1.265 175.878 174.600 0.022 0.000 0.986 242 S CA 0.400 58.615 58.200 0.025 0.000 0.929 242 S CB -0.109 63.105 63.200 0.023 0.000 0.769 242 S HN 0.537 nan 8.310 nan 0.000 0.529 243 Q N -0.054 119.764 119.800 0.030 0.000 2.023 243 Q HA 0.668 5.008 4.340 0.000 0.000 0.221 243 Q C -0.225 175.792 176.000 0.029 0.000 0.806 243 Q CA -0.224 55.594 55.803 0.025 0.000 1.052 243 Q CB 0.602 29.354 28.738 0.023 0.000 1.229 243 Q HN 0.440 nan 8.270 nan 0.000 0.440 244 A N 0.318 123.160 122.820 0.036 0.000 2.556 244 A HA 0.520 4.840 4.320 0.000 0.000 0.294 244 A C -0.442 177.173 177.584 0.052 0.000 1.091 244 A CA -0.513 51.550 52.037 0.043 0.000 0.704 244 A CB 1.287 20.316 19.000 0.049 0.000 1.300 244 A HN 0.109 nan 8.150 nan 0.000 0.406 245 D N -0.328 120.115 120.400 0.071 0.000 2.327 245 D HA 0.163 4.803 4.640 0.000 0.000 0.205 245 D C 0.032 176.432 176.300 0.166 0.000 0.989 245 D CA 1.253 55.317 54.000 0.107 0.000 0.873 245 D CB 0.636 41.512 40.800 0.127 0.000 0.955 245 D HN 0.207 nan 8.370 nan 0.000 0.515 246 V N 1.190 121.188 119.914 0.140 0.000 2.888 246 V HA 0.303 4.423 4.120 0.000 0.000 0.309 246 V C -0.383 175.766 176.094 0.093 0.000 1.114 246 V CA -0.870 61.526 62.300 0.161 0.000 0.940 246 V CB 3.072 34.989 31.823 0.156 0.000 1.021 246 V HN -0.260 nan 8.190 nan 0.000 0.426 247 V N 5.297 125.268 119.914 0.095 0.000 2.495 247 V HA 0.590 4.710 4.120 0.000 0.000 0.298 247 V C -0.481 175.545 176.094 -0.114 0.000 1.031 247 V CA -0.381 61.944 62.300 0.041 0.000 0.871 247 V CB 1.827 33.768 31.823 0.197 0.000 0.988 247 V HN 0.686 nan 8.190 nan 0.000 0.432 248 I N 3.149 123.570 120.570 -0.247 0.000 2.465 248 I HA 0.435 4.605 4.170 0.000 0.000 0.291 248 I C -0.056 175.753 176.117 -0.513 0.000 1.014 248 I CA -0.401 60.692 61.300 -0.344 0.000 1.093 248 I CB 2.254 40.164 38.000 -0.151 0.000 1.267 248 I HN 0.590 nan 8.210 nan 0.000 0.431 249 S N 3.148 118.579 115.700 -0.448 0.000 2.420 249 S HA 0.185 4.655 4.470 0.000 0.000 0.313 249 S C 0.972 175.482 174.600 -0.150 0.000 1.079 249 S CA -0.552 57.440 58.200 -0.348 0.000 1.104 249 S CB 0.796 63.993 63.200 -0.006 0.000 0.969 249 S HN 0.730 nan 8.310 nan 0.000 0.471 250 S N 3.355 118.984 115.700 -0.119 0.000 2.607 250 S HA 0.446 4.916 4.470 0.000 0.000 0.224 250 S C 0.928 175.543 174.600 0.025 0.000 0.969 250 S CA 0.083 58.261 58.200 -0.038 0.000 0.927 250 S CB -0.447 62.723 63.200 -0.049 0.000 0.772 250 S HN 1.466 nan 8.310 nan 0.000 0.533 251 G N -1.880 106.950 108.800 0.050 0.000 2.343 251 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 251 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 251 G C 0.174 175.142 174.900 0.114 0.000 1.644 251 G CA -0.198 44.955 45.100 0.087 0.000 0.958 251 G HN 1.240 nan 8.290 nan 0.000 0.702 252 G N -1.165 107.704 108.800 0.115 0.000 2.493 252 G HA2 -0.011 3.950 3.960 0.000 0.000 0.206 252 G HA3 -0.011 3.950 3.960 0.000 0.000 0.206 252 G C 0.618 175.581 174.900 0.107 0.000 1.109 252 G CA 0.643 45.810 45.100 0.112 0.000 0.689 252 G HN 1.861 nan 8.290 nan 0.000 0.516 253 V N 2.407 122.424 119.914 0.171 0.000 2.715 253 V HA 0.549 4.669 4.120 0.000 0.000 0.299 253 V C 1.425 177.615 176.094 0.161 0.000 1.054 253 V CA 0.512 62.924 62.300 0.187 0.000 1.077 253 V CB 1.515 33.561 31.823 0.371 0.000 0.972 253 V HN 0.875 nan 8.190 nan 0.000 0.484 254 S N 2.838 118.598 115.700 0.100 0.000 2.558 254 S HA 0.111 4.581 4.470 0.000 0.000 0.288 254 S C 0.509 175.274 174.600 0.274 0.000 1.318 254 S CA 0.017 58.280 58.200 0.105 0.000 1.056 254 S CB 0.791 63.978 63.200 -0.022 0.000 0.853 254 S HN 1.061 nan 8.310 nan 0.000 0.505 255 V N 2.015 122.068 119.914 0.232 0.000 3.159 255 V HA 0.702 4.822 4.120 0.000 0.000 0.333 255 V C 1.074 177.372 176.094 0.339 0.000 1.424 255 V CA 0.308 62.823 62.300 0.359 0.000 1.125 255 V CB -0.482 31.488 31.823 0.245 0.000 1.075 255 V HN 1.118 nan 8.190 nan 0.000 0.482 256 G N 0.256 109.053 108.800 -0.005 0.000 4.332 256 G HA2 -0.098 3.862 3.960 0.000 0.000 0.198 256 G HA3 -0.098 3.862 3.960 0.000 0.000 0.198 256 G C 0.047 174.786 174.900 -0.268 0.000 1.460 256 G CA -0.025 44.936 45.100 -0.232 0.000 0.900 256 G HN 0.452 nan 8.290 nan 0.000 0.325 257 E N 1.380 121.512 120.200 -0.113 0.000 2.508 257 E HA 0.450 4.800 4.350 0.000 0.000 0.266 257 E C 0.719 177.237 176.600 -0.136 0.000 1.010 257 E CA 0.523 56.869 56.400 -0.090 0.000 0.955 257 E CB 0.763 30.445 29.700 -0.030 0.000 0.946 257 E HN 0.715 nan 8.360 nan 0.000 0.454 258 A N 3.925 126.683 122.820 -0.103 0.000 2.409 258 A HA 0.441 4.761 4.320 0.000 0.000 0.262 258 A C -0.542 177.004 177.584 -0.063 0.000 1.113 258 A CA 0.101 52.079 52.037 -0.099 0.000 0.790 258 A CB 0.222 19.180 19.000 -0.070 0.000 1.046 258 A HN 0.684 nan 8.150 nan 0.000 0.496 259 D N 0.113 120.473 120.400 -0.067 0.000 2.890 259 D HA -0.019 4.622 4.640 0.000 0.000 0.306 259 D C 0.082 176.367 176.300 -0.026 0.000 1.280 259 D CA 0.040 54.026 54.000 -0.023 0.000 0.742 259 D CB -0.507 40.268 40.800 -0.042 0.000 1.266 259 D HN 0.521 nan 8.370 nan 0.000 0.433 260 Y N -0.700 119.584 120.300 -0.027 0.000 2.274 260 Y HA -0.065 4.486 4.550 0.000 0.000 0.290 260 Y C 2.172 178.053 175.900 -0.033 0.000 1.145 260 Y CA 2.278 60.356 58.100 -0.037 0.000 1.203 260 Y CB -1.248 37.188 38.460 -0.038 0.000 0.984 260 Y HN 0.499 nan 8.280 nan 0.000 0.533 261 T N -1.497 112.612 114.554 -0.741 0.000 2.788 261 T HA -0.212 4.138 4.350 0.000 0.000 0.268 261 T C 1.779 176.358 174.700 -0.202 0.000 1.044 261 T CA 1.564 63.369 62.100 -0.492 0.000 1.139 261 T CB -0.430 68.185 68.868 -0.421 0.000 0.867 261 T HN 0.473 nan 8.240 nan 0.000 0.454 262 K N 1.248 121.549 120.400 -0.165 0.000 2.057 262 K HA -0.119 4.201 4.320 0.000 0.000 0.207 262 K C 2.618 179.166 176.600 -0.086 0.000 1.049 262 K CA 1.862 58.083 56.287 -0.110 0.000 0.931 262 K CB -0.596 31.784 32.500 -0.201 0.000 0.714 262 K HN 0.599 nan 8.250 nan 0.000 0.440 263 T N -1.018 113.487 114.554 -0.081 0.000 2.867 263 T HA -0.079 4.272 4.350 0.000 0.000 0.268 263 T C 1.927 176.573 174.700 -0.090 0.000 1.057 263 T CA 1.182 63.245 62.100 -0.062 0.000 1.136 263 T CB -0.329 68.523 68.868 -0.027 0.000 0.874 263 T HN 0.209 nan 8.240 nan 0.000 0.466 264 I N 0.448 120.953 120.570 -0.108 0.000 2.252 264 I HA -0.043 4.127 4.170 0.000 0.000 0.245 264 I C 2.647 178.569 176.117 -0.326 0.000 1.102 264 I CA 0.992 62.189 61.300 -0.171 0.000 1.385 264 I CB -0.305 37.617 38.000 -0.130 0.000 1.064 264 I HN 0.246 nan 8.210 nan 0.000 0.414 265 L N 0.478 121.482 121.223 -0.365 0.000 1.989 265 L HA -0.257 4.083 4.340 0.000 0.000 0.211 265 L C 2.520 179.196 176.870 -0.322 0.000 1.071 265 L CA 1.747 56.288 54.840 -0.499 0.000 0.749 265 L CB -0.436 41.418 42.059 -0.342 0.000 0.890 265 L HN 0.266 nan 8.230 nan 0.000 0.431 266 E N -0.683 119.428 120.200 -0.147 0.000 2.209 266 E HA -0.290 4.060 4.350 0.000 0.000 0.196 266 E C 1.926 178.453 176.600 -0.122 0.000 0.993 266 E CA 1.180 57.526 56.400 -0.089 0.000 0.819 266 E CB -0.011 29.682 29.700 -0.011 0.000 0.745 266 E HN 0.504 nan 8.360 nan 0.000 0.477 267 E N 0.808 120.921 120.200 -0.146 0.000 2.112 267 E HA -0.116 4.234 4.350 0.000 0.000 0.190 267 E C 1.806 178.312 176.600 -0.157 0.000 0.979 267 E CA 0.477 56.800 56.400 -0.128 0.000 0.814 267 E CB 0.161 29.793 29.700 -0.114 0.000 0.762 267 E HN 0.233 nan 8.360 nan 0.000 0.460 268 L N 0.022 121.103 121.223 -0.237 0.000 2.591 268 L HA 0.302 4.642 4.340 0.000 0.000 0.228 268 L C 0.949 177.675 176.870 -0.239 0.000 1.133 268 L CA 0.225 54.916 54.840 -0.247 0.000 0.880 268 L CB 0.646 42.492 42.059 -0.355 0.000 1.033 268 L HN 0.167 nan 8.230 nan 0.000 0.450 269 G N -1.078 107.578 108.800 -0.240 0.000 2.430 269 G HA2 0.198 4.159 3.960 0.000 0.000 0.300 269 G HA3 0.198 4.159 3.960 0.000 0.000 0.300 269 G C -1.459 173.324 174.900 -0.194 0.000 1.330 269 G CA -0.600 44.368 45.100 -0.219 0.000 0.813 269 G HN -0.218 nan 8.290 nan 0.000 0.487 270 E N 1.133 121.223 120.200 -0.183 0.000 1.998 270 E HA 0.318 4.668 4.350 0.000 0.000 0.257 270 E C -0.161 176.315 176.600 -0.207 0.000 1.038 270 E CA -0.305 56.008 56.400 -0.146 0.000 0.869 270 E CB 0.778 30.419 29.700 -0.098 0.000 1.135 270 E HN 0.274 nan 8.360 nan 0.000 0.430 271 I N 1.676 122.091 120.570 -0.257 0.000 2.354 271 I HA 0.406 4.576 4.170 0.000 0.000 0.292 271 I C 0.539 176.344 176.117 -0.521 0.000 0.989 271 I CA -1.242 59.796 61.300 -0.436 0.000 1.188 271 I CB 0.972 38.622 38.000 -0.582 0.000 1.342 271 I HN 0.159 nan 8.210 nan 0.000 0.457 272 A N 6.316 128.788 122.820 -0.580 0.000 2.303 272 A HA 0.775 5.095 4.320 0.000 0.000 0.317 272 A C -1.027 176.063 177.584 -0.822 0.000 1.149 272 A CA -0.320 51.421 52.037 -0.494 0.000 0.822 272 A CB 0.346 19.117 19.000 -0.383 0.000 1.131 272 A HN 0.490 nan 8.150 nan 0.000 0.493 273 F N 2.358 122.229 119.950 -0.131 0.000 2.359 273 F HA 0.316 4.843 4.527 0.000 0.000 0.370 273 F C -0.442 175.462 175.800 0.174 0.000 1.077 273 F CA -0.435 57.542 58.000 -0.039 0.000 1.136 273 F CB 0.777 39.788 39.000 0.018 0.000 1.387 273 F HN 0.533 nan 8.300 nan 0.000 0.468 274 W N 2.382 123.819 121.300 0.228 0.000 2.237 274 W HA 0.439 5.099 4.660 0.000 0.000 0.335 274 W C 0.007 176.651 176.519 0.209 0.000 1.230 274 W CA -1.404 56.068 57.345 0.211 0.000 1.253 274 W CB 0.625 30.217 29.460 0.221 0.000 1.129 274 W HN 0.196 nan 8.180 nan 0.000 0.590 275 K N 2.917 123.556 120.400 0.397 0.000 2.530 275 K HA 0.241 4.561 4.320 0.000 0.000 0.230 275 K C -0.708 176.003 176.600 0.186 0.000 1.002 275 K CA -0.873 55.569 56.287 0.257 0.000 1.014 275 K CB 0.851 33.465 32.500 0.189 0.000 1.286 275 K HN -0.021 nan 8.250 nan 0.000 0.480 276 L N 1.575 122.915 121.223 0.194 0.000 2.417 276 L HA 0.200 4.540 4.340 0.000 0.000 0.268 276 L C 0.884 177.805 176.870 0.084 0.000 1.158 276 L CA 0.077 54.983 54.840 0.111 0.000 0.819 276 L CB 0.689 42.815 42.059 0.111 0.000 1.112 276 L HN 0.595 nan 8.230 nan 0.000 0.458 277 A N 5.874 128.723 122.820 0.049 0.000 3.126 277 A HA 0.503 4.823 4.320 0.000 0.000 0.268 277 A C 0.132 177.750 177.584 0.057 0.000 1.605 277 A CA -0.252 51.811 52.037 0.045 0.000 1.305 277 A CB -1.121 17.890 19.000 0.019 0.000 1.160 277 A HN 0.623 nan 8.150 nan 0.000 0.609 278 I N -3.122 117.499 120.570 0.084 0.000 3.239 278 I HA 0.820 4.990 4.170 0.000 0.000 0.314 278 I C -0.769 175.421 176.117 0.121 0.000 1.126 278 I CA -1.384 59.990 61.300 0.123 0.000 0.973 278 I CB 2.435 40.526 38.000 0.153 0.000 1.252 278 I HN 0.101 nan 8.210 nan 0.000 0.463 279 K N 2.856 123.350 120.400 0.157 0.000 2.571 279 K HA 0.519 4.839 4.320 0.000 0.000 0.252 279 K C -3.014 173.687 176.600 0.168 0.000 0.956 279 K CA -1.389 54.978 56.287 0.133 0.000 0.822 279 K CB 2.646 35.202 32.500 0.094 0.000 1.286 279 K HN 0.434 nan 8.250 nan 0.000 0.439 280 P HA 0.305 nan 4.420 nan 0.000 0.274 280 P C 0.210 177.582 177.300 0.121 0.000 1.256 280 P CA 0.598 63.773 63.100 0.127 0.000 0.795 280 P CB 0.821 32.602 31.700 0.134 0.000 1.038 281 G N 0.022 108.898 108.800 0.126 0.000 2.548 281 G HA2 -0.043 3.917 3.960 0.000 0.000 0.208 281 G HA3 -0.043 3.917 3.960 0.000 0.000 0.208 281 G C -0.069 174.908 174.900 0.129 0.000 1.308 281 G CA 0.540 45.718 45.100 0.129 0.000 0.924 281 G HN 0.899 nan 8.290 nan 0.000 0.540 282 K N -2.348 118.140 120.400 0.147 0.000 1.984 282 K HA 0.011 4.331 4.320 0.000 0.000 0.160 282 K C -2.622 174.108 176.600 0.217 0.000 2.589 282 K CA 0.763 57.144 56.287 0.157 0.000 1.234 282 K CB -0.595 31.987 32.500 0.137 0.000 2.858 282 K HN 0.719 nan 8.250 nan 0.000 0.360 283 P HA 0.313 nan 4.420 nan 0.000 0.285 283 P C -1.227 176.305 177.300 0.386 0.000 1.259 283 P CA 0.143 63.416 63.100 0.288 0.000 0.794 283 P CB 0.644 32.481 31.700 0.229 0.000 0.940 284 F N 1.997 122.072 119.950 0.208 0.000 2.615 284 F HA 0.596 5.123 4.527 0.000 0.000 0.312 284 F C -1.681 174.161 175.800 0.070 0.000 1.119 284 F CA -0.879 57.211 58.000 0.151 0.000 0.979 284 F CB 1.654 40.766 39.000 0.187 0.000 1.266 284 F HN 0.447 nan 8.300 nan 0.000 0.444 285 A N 5.594 127.985 122.820 -0.715 0.000 2.304 285 A HA 0.806 5.126 4.320 0.000 0.000 0.323 285 A C -2.043 174.921 177.584 -1.033 0.000 1.195 285 A CA -0.463 51.159 52.037 -0.693 0.000 0.826 285 A CB 0.640 19.518 19.000 -0.204 0.000 1.184 285 A HN 0.821 nan 8.150 nan 0.000 0.496 286 F N 1.692 121.022 119.950 -1.033 0.000 2.608 286 F HA 0.711 5.238 4.527 0.000 0.000 0.309 286 F C 0.101 175.637 175.800 -0.440 0.000 1.103 286 F CA 0.631 58.173 58.000 -0.764 0.000 0.954 286 F CB 1.895 40.382 39.000 -0.856 0.000 1.267 286 F HN 1.173 nan 8.300 nan 0.000 0.444 287 G N 4.039 112.104 108.800 -1.224 0.000 2.321 287 G HA2 0.272 4.232 3.960 0.000 0.000 0.296 287 G HA3 0.272 4.232 3.960 0.000 0.000 0.296 287 G C -2.325 172.315 174.900 -0.434 0.000 1.287 287 G CA -1.048 43.623 45.100 -0.714 0.000 0.846 287 G HN 0.574 nan 8.290 nan 0.000 0.508 288 K N 0.552 120.767 120.400 -0.308 0.000 2.235 288 K HA 0.615 4.935 4.320 0.000 0.000 0.266 288 K C -0.110 176.307 176.600 -0.305 0.000 0.980 288 K CA -0.459 55.577 56.287 -0.419 0.000 0.849 288 K CB 1.348 33.530 32.500 -0.529 0.000 1.098 288 K HN 0.400 nan 8.250 nan 0.000 0.445 289 L N 0.925 121.986 121.223 -0.269 0.000 2.635 289 L HA 0.223 4.563 4.340 0.000 0.000 0.250 289 L C 1.911 178.663 176.870 -0.198 0.000 1.117 289 L CA -0.363 54.366 54.840 -0.184 0.000 0.834 289 L CB 0.788 42.807 42.059 -0.067 0.000 1.544 289 L HN 0.685 nan 8.230 nan 0.000 0.511 290 S N 0.241 115.860 115.700 -0.134 0.000 2.359 290 S HA -0.154 4.316 4.470 0.000 0.000 0.223 290 S C 0.820 175.333 174.600 -0.144 0.000 1.039 290 S CA 1.628 59.755 58.200 -0.122 0.000 1.042 290 S CB -0.251 62.904 63.200 -0.075 0.000 0.915 290 S HN 0.647 nan 8.310 nan 0.000 0.439 291 N N 0.586 119.209 118.700 -0.129 0.000 2.377 291 N HA 0.195 4.935 4.740 0.000 0.000 0.259 291 N C -0.727 174.690 175.510 -0.156 0.000 1.332 291 N CA 0.122 53.090 53.050 -0.137 0.000 0.877 291 N CB 1.139 39.583 38.487 -0.072 0.000 1.299 291 N HN 0.424 nan 8.380 nan 0.000 0.501 292 S N -0.846 114.721 115.700 -0.222 0.000 2.688 292 S HA 0.598 5.068 4.470 0.000 0.000 0.275 292 S C -1.827 172.580 174.600 -0.322 0.000 1.175 292 S CA -0.869 57.220 58.200 -0.185 0.000 0.818 292 S CB 1.441 64.640 63.200 -0.002 0.000 1.157 292 S HN 0.217 nan 8.310 nan 0.000 0.482 293 W N 0.741 122.043 121.300 0.005 0.000 2.551 293 W HA 0.702 5.362 4.660 0.000 0.000 0.330 293 W C -0.710 175.798 176.519 -0.018 0.000 1.063 293 W CA -0.623 56.687 57.345 -0.059 0.000 1.222 293 W CB 1.417 30.881 29.460 0.007 0.000 1.349 293 W HN 0.634 nan 8.180 nan 0.000 0.536 294 F N 3.350 123.283 119.950 -0.030 0.000 2.482 294 F HA 0.670 5.197 4.527 0.000 0.000 0.331 294 F C -0.829 174.899 175.800 -0.119 0.000 1.115 294 F CA -1.163 56.799 58.000 -0.063 0.000 0.955 294 F CB 0.728 39.675 39.000 -0.088 0.000 1.136 294 F HN 0.190 nan 8.300 nan 0.000 0.452 295 C N 4.311 122.982 119.300 -1.048 0.000 2.369 295 C HA 0.796 5.256 4.460 0.000 0.000 0.322 295 C C 0.345 174.558 174.990 -1.295 0.000 1.258 295 C CA -0.791 57.728 59.018 -0.831 0.000 1.487 295 C CB 0.610 28.276 27.740 -0.123 0.000 2.165 295 C HN 1.070 nan 8.230 nan 0.000 0.483 296 G N 3.667 111.821 108.800 -1.075 0.000 2.487 296 G HA2 0.659 4.619 3.960 0.000 0.000 0.314 296 G HA3 0.659 4.619 3.960 0.000 0.000 0.314 296 G C -0.930 173.906 174.900 -0.108 0.000 1.267 296 G CA -0.292 44.519 45.100 -0.483 0.000 0.937 296 G HN 0.681 nan 8.290 nan 0.000 0.481 297 L N 3.607 124.862 121.223 0.054 0.000 2.344 297 L HA 0.498 4.838 4.340 0.000 0.000 0.272 297 L C -1.721 175.253 176.870 0.174 0.000 1.035 297 L CA -2.135 52.823 54.840 0.196 0.000 0.807 297 L CB 2.180 44.345 42.059 0.177 0.000 1.237 297 L HN 0.326 nan 8.230 nan 0.000 0.442 298 P HA 0.031 nan 4.420 nan 0.000 0.272 298 P C 0.446 177.831 177.300 0.142 0.000 1.240 298 P CA -0.246 62.956 63.100 0.171 0.000 0.791 298 P CB 0.788 32.597 31.700 0.181 0.000 0.978 299 G N 1.185 110.060 108.800 0.125 0.000 2.422 299 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 299 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 299 G C 0.731 175.699 174.900 0.113 0.000 1.140 299 G CA 0.219 45.384 45.100 0.108 0.000 0.775 299 G HN 0.657 nan 8.290 nan 0.000 0.545 300 N N 1.018 119.796 118.700 0.130 0.000 2.447 300 N HA 0.163 4.903 4.740 0.000 0.000 0.263 300 N C -1.265 174.351 175.510 0.178 0.000 1.226 300 N CA -1.027 52.112 53.050 0.148 0.000 0.906 300 N CB 1.496 40.077 38.487 0.157 0.000 1.060 300 N HN -0.127 nan 8.380 nan 0.000 0.468 301 P HA -0.204 nan 4.420 nan 0.000 0.215 301 P C 1.151 178.712 177.300 0.436 0.000 1.157 301 P CA 0.910 64.162 63.100 0.254 0.000 0.874 301 P CB 0.176 32.000 31.700 0.206 0.000 0.790 302 V N -0.364 119.819 119.914 0.448 0.000 2.295 302 V HA -0.232 3.888 4.120 0.000 0.000 0.246 302 V C 2.411 178.704 176.094 0.331 0.000 1.049 302 V CA 2.393 64.956 62.300 0.439 0.000 1.024 302 V CB -1.535 30.465 31.823 0.295 0.000 0.648 302 V HN 0.147 nan 8.190 nan 0.000 0.447 303 S N 0.342 116.191 115.700 0.248 0.000 2.359 303 S HA -0.204 4.266 4.470 0.000 0.000 0.224 303 S C 2.238 176.952 174.600 0.190 0.000 1.035 303 S CA 1.568 59.885 58.200 0.195 0.000 1.018 303 S CB -0.578 62.726 63.200 0.173 0.000 0.876 303 S HN 0.660 nan 8.310 nan 0.000 0.448 304 A N 1.168 124.107 122.820 0.198 0.000 1.902 304 A HA -0.112 4.208 4.320 0.000 0.000 0.217 304 A C 2.350 180.056 177.584 0.204 0.000 1.181 304 A CA 2.069 54.217 52.037 0.185 0.000 0.623 304 A CB -1.345 17.743 19.000 0.146 0.000 0.818 304 A HN 0.475 nan 8.150 nan 0.000 0.443 305 T N 0.321 115.000 114.554 0.209 0.000 2.674 305 T HA -0.112 4.238 4.350 0.000 0.000 0.265 305 T C 1.872 176.727 174.700 0.258 0.000 1.039 305 T CA 1.287 63.501 62.100 0.190 0.000 1.150 305 T CB -0.351 68.531 68.868 0.024 0.000 0.864 305 T HN 0.312 nan 8.240 nan 0.000 0.427 306 L N 1.098 122.463 121.223 0.237 0.000 2.017 306 L HA -0.142 4.198 4.340 0.000 0.000 0.208 306 L C 2.373 179.243 176.870 0.000 0.000 1.073 306 L CA 2.008 56.923 54.840 0.125 0.000 0.745 306 L CB -1.410 40.691 42.059 0.070 0.000 0.894 306 L HN 0.329 nan 8.230 nan 0.000 0.432 307 T N -0.060 114.508 114.554 0.024 0.000 2.746 307 T HA -0.244 4.106 4.350 0.000 0.000 0.267 307 T C 1.596 176.235 174.700 -0.101 0.000 1.039 307 T CA 1.760 63.803 62.100 -0.095 0.000 1.142 307 T CB -0.557 68.296 68.868 -0.025 0.000 0.866 307 T HN 0.418 nan 8.240 nan 0.000 0.444 308 F N 0.722 120.646 119.950 -0.043 0.000 2.102 308 F HA -0.134 4.393 4.527 0.000 0.000 0.298 308 F C 2.187 177.966 175.800 -0.034 0.000 1.105 308 F CA 1.052 59.034 58.000 -0.030 0.000 1.239 308 F CB -0.502 38.507 39.000 0.015 0.000 0.991 308 F HN 0.166 nan 8.300 nan 0.000 0.474 309 Y N 0.641 120.949 120.300 0.014 0.000 2.224 309 Y HA -0.228 4.322 4.550 0.000 0.000 0.289 309 Y C 2.236 178.000 175.900 -0.226 0.000 1.146 309 Y CA 1.872 59.939 58.100 -0.055 0.000 1.182 309 Y CB -0.136 38.418 38.460 0.156 0.000 0.983 309 Y HN 0.139 nan 8.280 nan 0.000 0.524 310 Q N -0.880 118.859 119.800 -0.101 0.000 2.391 310 Q HA 0.104 4.444 4.340 0.000 0.000 0.211 310 Q C 1.906 177.719 176.000 -0.312 0.000 0.908 310 Q CA 0.636 56.294 55.803 -0.241 0.000 0.920 310 Q CB 0.727 29.194 28.738 -0.451 0.000 1.056 310 Q HN 0.520 nan 8.270 nan 0.000 0.523 311 L N -1.073 119.914 121.223 -0.393 0.000 2.488 311 L HA 0.056 4.396 4.340 0.000 0.000 0.186 311 L C 2.162 178.778 176.870 -0.423 0.000 1.124 311 L CA 0.280 54.850 54.840 -0.451 0.000 0.838 311 L CB -0.218 41.399 42.059 -0.737 0.000 1.107 311 L HN -0.117 nan 8.230 nan 0.000 0.494 312 V N 0.069 119.685 119.914 -0.498 0.000 2.358 312 V HA -0.307 3.813 4.120 0.000 0.000 0.246 312 V C 2.360 178.088 176.094 -0.610 0.000 1.047 312 V CA 1.877 63.870 62.300 -0.512 0.000 1.035 312 V CB -0.598 30.841 31.823 -0.640 0.000 0.658 312 V HN 0.491 nan 8.190 nan 0.000 0.452 313 Q N 0.370 119.682 119.800 -0.813 0.000 2.014 313 Q HA -0.210 4.130 4.340 0.000 0.000 0.207 313 Q C -0.036 175.748 176.000 -0.361 0.000 0.993 313 Q CA 2.803 58.253 55.803 -0.589 0.000 0.850 313 Q CB -1.050 27.326 28.738 -0.603 0.000 0.916 313 Q HN 0.537 nan 8.270 nan 0.000 0.417 314 P HA -0.181 nan 4.420 nan 0.000 0.218 314 P C 1.404 178.581 177.300 -0.206 0.000 1.148 314 P CA 1.072 64.033 63.100 -0.231 0.000 0.822 314 P CB -0.150 31.424 31.700 -0.210 0.000 0.784 315 L N -1.070 120.014 121.223 -0.230 0.000 2.093 315 L HA -0.075 4.265 4.340 0.000 0.000 0.208 315 L C 2.537 179.314 176.870 -0.154 0.000 1.085 315 L CA 1.188 55.907 54.840 -0.201 0.000 0.755 315 L CB -0.643 41.297 42.059 -0.199 0.000 0.904 315 L HN -0.177 nan 8.230 nan 0.000 0.435 316 L N -0.601 120.529 121.223 -0.155 0.000 2.093 316 L HA -0.155 4.185 4.340 0.000 0.000 0.208 316 L C 2.787 179.606 176.870 -0.086 0.000 1.085 316 L CA 0.988 55.769 54.840 -0.099 0.000 0.755 316 L CB -0.836 41.162 42.059 -0.102 0.000 0.904 316 L HN 0.343 nan 8.230 nan 0.000 0.435 317 A N 0.319 123.072 122.820 -0.113 0.000 1.902 317 A HA -0.265 4.055 4.320 0.000 0.000 0.217 317 A C 2.374 179.914 177.584 -0.073 0.000 1.181 317 A CA 2.082 54.064 52.037 -0.091 0.000 0.623 317 A CB -0.396 18.541 19.000 -0.106 0.000 0.818 317 A HN 0.319 nan 8.150 nan 0.000 0.443 318 K N -0.464 119.884 120.400 -0.085 0.000 2.025 318 K HA 0.013 4.333 4.320 0.000 0.000 0.207 318 K C 1.901 178.474 176.600 -0.045 0.000 1.049 318 K CA 1.207 57.453 56.287 -0.069 0.000 0.933 318 K CB -0.351 32.095 32.500 -0.091 0.000 0.714 318 K HN 0.392 nan 8.250 nan 0.000 0.438 319 L N 1.230 122.427 121.223 -0.044 0.000 2.129 319 L HA -0.217 4.123 4.340 0.000 0.000 0.212 319 L C 2.349 179.224 176.870 0.009 0.000 1.087 319 L CA 1.721 56.560 54.840 -0.001 0.000 0.757 319 L CB -0.408 41.660 42.059 0.014 0.000 0.896 319 L HN 0.427 nan 8.230 nan 0.000 0.434 320 S N -1.179 114.515 115.700 -0.009 0.000 2.474 320 S HA -0.008 4.462 4.470 0.000 0.000 0.235 320 S C 1.583 176.179 174.600 -0.007 0.000 0.997 320 S CA 0.798 58.994 58.200 -0.007 0.000 0.949 320 S CB 0.186 63.374 63.200 -0.020 0.000 0.766 320 S HN 0.623 nan 8.310 nan 0.000 0.517 321 G N 1.045 109.839 108.800 -0.009 0.000 2.213 321 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 321 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 321 G C -0.034 174.855 174.900 -0.017 0.000 0.992 321 G CA -0.029 45.066 45.100 -0.008 0.000 0.632 321 G HN 0.718 nan 8.290 nan 0.000 0.511 322 N N 1.534 120.217 118.700 -0.028 0.000 2.447 322 N HA 0.303 5.043 4.740 0.000 0.000 0.263 322 N C 1.762 177.253 175.510 -0.033 0.000 1.226 322 N CA 1.188 54.217 53.050 -0.036 0.000 0.906 322 N CB 1.028 39.488 38.487 -0.046 0.000 1.060 322 N HN 0.484 nan 8.380 nan 0.000 0.468 323 T N 0.214 114.752 114.554 -0.027 0.000 3.081 323 T HA 0.298 4.648 4.350 0.000 0.000 0.255 323 T C 0.697 175.381 174.700 -0.026 0.000 1.113 323 T CA 0.001 62.088 62.100 -0.023 0.000 1.082 323 T CB 0.021 68.881 68.868 -0.012 0.000 0.939 323 T HN 0.499 nan 8.240 nan 0.000 0.506 324 A N 2.043 124.844 122.820 -0.031 0.000 2.309 324 A HA 0.605 4.925 4.320 0.000 0.000 0.298 324 A C 0.526 178.087 177.584 -0.039 0.000 1.165 324 A CA -0.764 51.255 52.037 -0.030 0.000 0.821 324 A CB 0.452 19.435 19.000 -0.029 0.000 1.102 324 A HN 0.455 nan 8.150 nan 0.000 0.500 325 S N 2.026 117.704 115.700 -0.037 0.000 2.465 325 S HA 0.247 4.717 4.470 0.000 0.000 0.307 325 S C 0.980 175.550 174.600 -0.051 0.000 1.187 325 S CA 0.013 58.185 58.200 -0.047 0.000 1.141 325 S CB 0.139 63.316 63.200 -0.039 0.000 1.108 325 S HN 1.224 nan 8.310 nan 0.000 0.525 326 G N 2.770 111.527 108.800 -0.071 0.000 3.297 326 G HA2 0.256 4.216 3.960 0.000 0.000 0.225 326 G HA3 0.256 4.216 3.960 0.000 0.000 0.225 326 G C -0.231 174.608 174.900 -0.100 0.000 1.171 326 G CA 0.018 45.069 45.100 -0.082 0.000 1.652 326 G HN 0.563 nan 8.290 nan 0.000 0.564 327 L N 0.001 121.187 121.223 -0.061 0.000 2.401 327 L HA 0.595 4.935 4.340 0.000 0.000 0.266 327 L C -2.222 174.673 176.870 0.043 0.000 0.991 327 L CA -2.452 52.366 54.840 -0.037 0.000 0.818 327 L CB 2.347 44.385 42.059 -0.035 0.000 1.321 327 L HN -0.097 nan 8.230 nan 0.000 0.413 328 P HA 0.429 nan 4.420 nan 0.000 0.272 328 P C -1.133 176.244 177.300 0.128 0.000 1.230 328 P CA -0.454 62.729 63.100 0.139 0.000 0.788 328 P CB 0.504 32.335 31.700 0.219 0.000 0.949 329 A N 2.111 124.991 122.820 0.099 0.000 2.287 329 A HA 0.482 4.802 4.320 0.000 0.000 0.273 329 A C 0.339 177.979 177.584 0.093 0.000 1.091 329 A CA -0.488 51.596 52.037 0.078 0.000 0.817 329 A CB 0.389 19.419 19.000 0.049 0.000 1.069 329 A HN 0.475 nan 8.150 nan 0.000 0.492 330 R N -0.217 120.326 120.500 0.071 0.000 2.782 330 R HA 0.586 4.926 4.340 0.000 0.000 0.258 330 R C -0.721 175.601 176.300 0.036 0.000 1.055 330 R CA -0.600 55.541 56.100 0.069 0.000 1.065 330 R CB 1.187 31.521 30.300 0.058 0.000 1.172 330 R HN 0.918 nan 8.270 nan 0.000 0.510 331 Q N 0.150 119.968 119.800 0.031 0.000 2.391 331 Q HA 0.374 4.714 4.340 0.000 0.000 0.279 331 Q C -1.319 174.686 176.000 0.009 0.000 1.028 331 Q CA -1.072 54.736 55.803 0.009 0.000 0.836 331 Q CB 2.180 30.927 28.738 0.016 0.000 1.414 331 Q HN 0.502 nan 8.270 nan 0.000 0.397 332 R N 1.632 122.114 120.500 -0.030 0.000 2.298 332 R HA 0.600 4.940 4.340 0.000 0.000 0.310 332 R C -1.375 174.985 176.300 0.099 0.000 1.068 332 R CA -0.155 55.932 56.100 -0.021 0.000 0.957 332 R CB 1.046 31.215 30.300 -0.219 0.000 1.003 332 R HN 0.541 nan 8.270 nan 0.000 0.454 333 V N 4.008 124.075 119.914 0.256 0.000 3.159 333 V HA 0.453 4.573 4.120 0.000 0.000 0.308 333 V C -0.541 175.768 176.094 0.359 0.000 1.190 333 V CA -0.989 61.506 62.300 0.324 0.000 1.037 333 V CB 2.449 34.355 31.823 0.138 0.000 1.060 333 V HN 0.774 nan 8.190 nan 0.000 0.437 334 R N 0.737 121.324 120.500 0.145 0.000 2.404 334 R HA 0.554 4.894 4.340 0.000 0.000 0.291 334 R C -0.676 175.574 176.300 -0.084 0.000 1.025 334 R CA -0.358 55.664 56.100 -0.131 0.000 0.991 334 R CB 1.582 31.659 30.300 -0.372 0.000 1.053 334 R HN 0.810 nan 8.270 nan 0.000 0.479 335 T N 1.685 116.178 114.554 -0.102 0.000 2.856 335 T HA 0.243 4.593 4.350 0.000 0.000 0.292 335 T C 0.709 175.354 174.700 -0.093 0.000 0.980 335 T CA -0.409 61.644 62.100 -0.077 0.000 1.091 335 T CB 1.645 70.473 68.868 -0.067 0.000 0.936 335 T HN 0.688 nan 8.240 nan 0.000 0.503 336 A N 2.234 125.010 122.820 -0.074 0.000 2.470 336 A HA 0.549 4.869 4.320 0.000 0.000 0.251 336 A C 0.807 178.354 177.584 -0.062 0.000 1.245 336 A CA -0.329 51.665 52.037 -0.071 0.000 0.932 336 A CB 0.382 19.345 19.000 -0.062 0.000 1.037 336 A HN 0.594 nan 8.150 nan 0.000 0.522 337 S N -0.349 115.315 115.700 -0.061 0.000 2.548 337 S HA 0.470 4.940 4.470 0.000 0.000 0.286 337 S C -0.299 174.269 174.600 -0.055 0.000 1.098 337 S CA -0.675 57.492 58.200 -0.055 0.000 0.930 337 S CB 1.699 64.867 63.200 -0.054 0.000 1.070 337 S HN 0.504 nan 8.310 nan 0.000 0.480 338 R N 2.307 122.777 120.500 -0.050 0.000 2.389 338 R HA 0.363 4.703 4.340 0.000 0.000 0.295 338 R C -1.173 175.098 176.300 -0.049 0.000 1.075 338 R CA -0.066 56.005 56.100 -0.048 0.000 1.005 338 R CB 0.124 30.398 30.300 -0.043 0.000 0.987 338 R HN 0.537 nan 8.270 nan 0.000 0.452 339 L N 4.790 125.985 121.223 -0.047 0.000 2.296 339 L HA 0.406 4.746 4.340 0.000 0.000 0.286 339 L C -0.175 176.668 176.870 -0.046 0.000 1.023 339 L CA -0.782 54.029 54.840 -0.048 0.000 0.812 339 L CB 1.749 43.782 42.059 -0.044 0.000 1.223 339 L HN 0.413 nan 8.230 nan 0.000 0.421 340 K N 3.305 123.673 120.400 -0.052 0.000 2.316 340 K HA 0.336 4.656 4.320 0.000 0.000 0.289 340 K C -0.525 176.050 176.600 -0.041 0.000 1.070 340 K CA -0.255 56.003 56.287 -0.049 0.000 0.928 340 K CB 0.838 33.300 32.500 -0.063 0.000 1.039 340 K HN 0.280 nan 8.250 nan 0.000 0.480 341 K N 1.323 121.704 120.400 -0.032 0.000 2.501 341 K HA 0.345 4.665 4.320 0.000 0.000 0.252 341 K C -1.385 175.203 176.600 -0.019 0.000 0.934 341 K CA -0.428 55.844 56.287 -0.026 0.000 0.797 341 K CB 1.850 34.332 32.500 -0.030 0.000 1.270 341 K HN 0.320 nan 8.250 nan 0.000 0.431 342 T N 5.839 120.386 114.554 -0.013 0.000 2.779 342 T HA 0.465 4.815 4.350 0.000 0.000 0.280 342 T C -2.581 172.115 174.700 -0.007 0.000 0.987 342 T CA -1.472 60.624 62.100 -0.007 0.000 0.966 342 T CB 1.434 70.303 68.868 0.001 0.000 0.933 342 T HN 0.476 nan 8.240 nan 0.000 0.442 343 P HA 0.338 nan 4.420 nan 0.000 0.270 343 P C 1.063 178.362 177.300 -0.003 0.000 1.223 343 P CA 0.568 63.663 63.100 -0.009 0.000 0.785 343 P CB 0.431 32.126 31.700 -0.008 0.000 0.923 344 G N 0.557 109.355 108.800 -0.005 0.000 2.278 344 G HA2 -0.162 3.798 3.960 0.000 0.000 0.210 344 G HA3 -0.162 3.798 3.960 0.000 0.000 0.210 344 G C 0.074 174.977 174.900 0.005 0.000 1.000 344 G CA -0.436 44.665 45.100 0.002 0.000 0.635 344 G HN 0.589 nan 8.290 nan 0.000 0.495 345 R N -0.488 120.014 120.500 0.003 0.000 2.673 345 R HA 0.550 4.890 4.340 0.000 0.000 0.281 345 R C -1.172 175.121 176.300 -0.011 0.000 0.991 345 R CA -0.991 55.115 56.100 0.010 0.000 0.896 345 R CB 2.174 32.493 30.300 0.031 0.000 1.201 345 R HN 0.221 nan 8.270 nan 0.000 0.457 346 L N 2.842 124.056 121.223 -0.016 0.000 2.407 346 L HA 0.146 4.486 4.340 0.000 0.000 0.282 346 L C -0.508 176.314 176.870 -0.079 0.000 1.110 346 L CA 0.281 55.069 54.840 -0.086 0.000 0.863 346 L CB 0.113 42.120 42.059 -0.088 0.000 1.207 346 L HN 0.400 nan 8.230 nan 0.000 0.454 347 D N 4.604 124.934 120.400 -0.116 0.000 2.347 347 D HA 0.135 4.775 4.640 0.000 0.000 0.235 347 D C -0.745 175.488 176.300 -0.112 0.000 1.149 347 D CA -0.004 53.967 54.000 -0.047 0.000 0.850 347 D CB 0.272 41.057 40.800 -0.025 0.000 1.061 347 D HN 0.341 nan 8.370 nan 0.000 0.487 348 F N 3.457 123.387 119.950 -0.033 0.000 2.573 348 F HA 0.172 4.699 4.527 0.000 0.000 0.349 348 F C 1.291 177.148 175.800 0.094 0.000 1.213 348 F CA -0.481 57.495 58.000 -0.040 0.000 1.300 348 F CB 0.087 38.927 39.000 -0.267 0.000 1.661 348 F HN 0.130 nan 8.300 nan 0.000 0.616 349 Q N 1.317 121.227 119.800 0.184 0.000 2.443 349 Q HA 0.373 4.714 4.340 0.000 0.000 0.232 349 Q C -0.003 176.086 176.000 0.149 0.000 1.026 349 Q CA -0.402 55.470 55.803 0.115 0.000 0.924 349 Q CB 0.974 29.726 28.738 0.023 0.000 1.256 349 Q HN 0.433 nan 8.270 nan 0.000 0.519 350 R N -0.463 120.023 120.500 -0.024 0.000 2.460 350 R HA 0.641 4.982 4.340 0.000 0.000 0.303 350 R C -0.261 175.930 176.300 -0.181 0.000 0.968 350 R CA -0.124 55.881 56.100 -0.158 0.000 0.889 350 R CB 1.780 31.894 30.300 -0.310 0.000 1.123 350 R HN 0.741 nan 8.270 nan 0.000 0.455 351 G N 0.169 108.813 108.800 -0.260 0.000 2.949 351 G HA2 0.561 4.521 3.960 0.000 0.000 0.285 351 G HA3 0.561 4.521 3.960 0.000 0.000 0.285 351 G C -1.532 173.209 174.900 -0.265 0.000 1.395 351 G CA -0.566 44.407 45.100 -0.210 0.000 0.901 351 G HN 0.334 nan 8.290 nan 0.000 0.519 352 V N 0.775 120.578 119.914 -0.184 0.000 2.380 352 V HA 0.367 4.487 4.120 0.000 0.000 0.286 352 V C -0.709 175.308 176.094 -0.128 0.000 1.015 352 V CA -0.660 61.539 62.300 -0.167 0.000 0.834 352 V CB 1.125 32.877 31.823 -0.117 0.000 1.009 352 V HN 0.545 nan 8.190 nan 0.000 0.428 353 L N 6.045 127.185 121.223 -0.138 0.000 2.319 353 L HA 0.552 4.892 4.340 0.000 0.000 0.280 353 L C 0.137 176.969 176.870 -0.063 0.000 1.099 353 L CA 0.698 55.485 54.840 -0.089 0.000 0.828 353 L CB 0.898 42.903 42.059 -0.089 0.000 1.150 353 L HN 0.912 nan 8.230 nan 0.000 0.442 354 Q N 4.644 124.418 119.800 -0.043 0.000 2.482 354 Q HA 0.472 4.812 4.340 0.000 0.000 0.286 354 Q C -1.201 174.788 176.000 -0.019 0.000 1.007 354 Q CA -1.028 54.756 55.803 -0.031 0.000 0.801 354 Q CB 1.603 30.321 28.738 -0.034 0.000 1.455 354 Q HN 0.510 nan 8.270 nan 0.000 0.398 355 R N 1.675 122.167 120.500 -0.013 0.000 2.390 355 R HA 0.242 4.582 4.340 0.000 0.000 0.291 355 R C 0.249 176.543 176.300 -0.011 0.000 1.070 355 R CA -0.148 55.948 56.100 -0.007 0.000 1.014 355 R CB 0.558 30.856 30.300 -0.002 0.000 1.007 355 R HN 0.741 nan 8.270 nan 0.000 0.466 356 N N 1.792 120.486 118.700 -0.010 0.000 2.566 356 N HA 0.141 4.881 4.740 0.000 0.000 0.299 356 N C 0.625 176.129 175.510 -0.010 0.000 1.277 356 N CA -0.204 52.838 53.050 -0.014 0.000 0.965 356 N CB 0.064 38.540 38.487 -0.019 0.000 1.142 356 N HN 0.424 nan 8.380 nan 0.000 0.596 357 A N -0.393 122.419 122.820 -0.013 0.000 1.908 357 A HA -0.178 4.142 4.320 0.000 0.000 0.218 357 A C 1.201 178.781 177.584 -0.006 0.000 1.181 357 A CA 1.708 53.739 52.037 -0.010 0.000 0.627 357 A CB -0.841 18.152 19.000 -0.012 0.000 0.818 357 A HN 0.766 nan 8.150 nan 0.000 0.445 358 D N -1.201 119.195 120.400 -0.006 0.000 2.363 358 D HA 0.207 4.847 4.640 0.000 0.000 0.226 358 D C 1.303 177.605 176.300 0.004 0.000 1.020 358 D CA 0.955 54.954 54.000 -0.001 0.000 0.892 358 D CB -0.044 40.755 40.800 -0.001 0.000 0.900 358 D HN 0.664 nan 8.370 nan 0.000 0.531 359 G N 1.833 110.635 108.800 0.003 0.000 2.179 359 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 359 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 359 G C 0.119 175.026 174.900 0.012 0.000 0.977 359 G CA 0.154 45.258 45.100 0.006 0.000 0.641 359 G HN 0.475 nan 8.290 nan 0.000 0.533 360 E N -0.178 120.030 120.200 0.013 0.000 2.318 360 E HA 0.673 5.023 4.350 0.000 0.000 0.265 360 E C -0.355 176.257 176.600 0.020 0.000 1.069 360 E CA -1.069 55.346 56.400 0.025 0.000 0.893 360 E CB 1.590 31.309 29.700 0.032 0.000 1.076 360 E HN 0.085 nan 8.360 nan 0.000 0.414 361 L N 2.000 123.244 121.223 0.035 0.000 2.292 361 L HA 0.202 4.542 4.340 0.000 0.000 0.284 361 L C -0.150 176.736 176.870 0.027 0.000 1.065 361 L CA 0.386 55.243 54.840 0.027 0.000 0.806 361 L CB 0.575 42.655 42.059 0.036 0.000 1.175 361 L HN 0.713 nan 8.230 nan 0.000 0.431 362 E N 3.346 123.547 120.200 0.000 0.000 2.408 362 E HA 0.717 5.067 4.350 0.000 0.000 0.275 362 E C -1.662 174.921 176.600 -0.029 0.000 0.935 362 E CA -1.035 55.356 56.400 -0.016 0.000 0.775 362 E CB 1.925 31.602 29.700 -0.037 0.000 1.277 362 E HN 0.228 nan 8.360 nan 0.000 0.455 363 V N -0.548 119.344 119.914 -0.036 0.000 2.581 363 V HA 0.698 4.818 4.120 0.000 0.000 0.303 363 V C -0.354 175.704 176.094 -0.060 0.000 1.041 363 V CA -0.596 61.673 62.300 -0.053 0.000 0.907 363 V CB 1.409 33.203 31.823 -0.049 0.000 0.994 363 V HN 0.786 nan 8.190 nan 0.000 0.442 364 T N 1.809 116.321 114.554 -0.071 0.000 2.887 364 T HA 0.474 4.824 4.350 0.000 0.000 0.288 364 T C 0.031 174.684 174.700 -0.078 0.000 1.021 364 T CA -0.290 61.769 62.100 -0.067 0.000 1.000 364 T CB 1.722 70.553 68.868 -0.062 0.000 1.034 364 T HN 1.038 nan 8.240 nan 0.000 0.467 365 T N 0.791 115.303 114.554 -0.070 0.000 2.898 365 T HA 0.182 4.532 4.350 0.000 0.000 0.301 365 T C 1.676 176.328 174.700 -0.079 0.000 1.049 365 T CA 0.246 62.301 62.100 -0.075 0.000 1.095 365 T CB 0.405 69.235 68.868 -0.064 0.000 0.976 365 T HN 0.783 nan 8.240 nan 0.000 0.539 366 T N 0.803 115.302 114.554 -0.092 0.000 3.067 366 T HA 0.477 4.827 4.350 0.000 0.000 0.261 366 T C 1.259 175.925 174.700 -0.056 0.000 1.110 366 T CA 0.584 62.630 62.100 -0.090 0.000 1.113 366 T CB -0.267 68.524 68.868 -0.128 0.000 0.917 366 T HN 1.219 nan 8.240 nan 0.000 0.499 367 G N 0.465 109.239 108.800 -0.044 0.000 2.233 367 G HA2 0.031 3.991 3.960 0.000 0.000 0.162 367 G HA3 0.031 3.991 3.960 0.000 0.000 0.162 367 G C -1.014 173.894 174.900 0.013 0.000 1.327 367 G CA -0.612 44.484 45.100 -0.006 0.000 1.187 367 G HN 0.629 nan 8.290 nan 0.000 0.479 368 H N 1.553 120.613 119.070 -0.016 0.000 3.004 368 H HA 0.404 4.960 4.556 0.000 0.000 0.316 368 H C 1.161 176.480 175.328 -0.014 0.000 1.014 368 H CA 0.470 56.527 56.048 0.016 0.000 1.454 368 H CB 0.914 30.722 29.762 0.077 0.000 1.472 368 H HN 0.301 nan 8.280 nan 0.000 0.571 369 Q N 3.683 123.498 119.800 0.024 0.000 2.246 369 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 369 Q C 0.729 176.830 176.000 0.168 0.000 0.883 369 Q CA 0.242 56.072 55.803 0.046 0.000 0.952 369 Q CB 0.585 29.309 28.738 -0.024 0.000 1.078 369 Q HN 0.793 nan 8.270 nan 0.000 0.493 370 G N 1.054 110.161 108.800 0.512 0.000 2.491 370 G HA2 0.137 4.097 3.960 0.000 0.000 0.242 370 G HA3 0.137 4.097 3.960 0.000 0.000 0.242 370 G C 0.721 175.777 174.900 0.261 0.000 1.266 370 G CA 0.016 45.414 45.100 0.496 0.000 0.844 370 G HN 0.261 nan 8.290 nan 0.000 0.571 371 S N 0.176 116.025 115.700 0.248 0.000 2.671 371 S HA -0.044 4.426 4.470 0.000 0.000 0.220 371 S C 1.478 176.186 174.600 0.179 0.000 0.951 371 S CA 0.522 58.825 58.200 0.171 0.000 0.932 371 S CB -0.362 62.942 63.200 0.174 0.000 0.777 371 S HN 0.839 nan 8.310 nan 0.000 0.508 372 H N 1.484 120.601 119.070 0.079 0.000 2.551 372 H HA 0.357 4.913 4.556 0.000 0.000 0.266 372 H C 0.664 176.039 175.328 0.077 0.000 0.977 372 H CA -0.016 56.069 56.048 0.061 0.000 1.163 372 H CB -0.547 29.219 29.762 0.007 0.000 1.381 372 H HN 0.674 nan 8.280 nan 0.000 0.581 373 I N -4.670 115.696 120.570 -0.340 0.000 3.002 373 I HA 0.340 4.510 4.170 0.000 0.000 0.310 373 I C -0.096 176.060 176.117 0.065 0.000 1.087 373 I CA -1.284 59.913 61.300 -0.172 0.000 1.017 373 I CB 1.603 39.400 38.000 -0.337 0.000 1.226 373 I HN -0.178 nan 8.210 nan 0.000 0.443 374 F N 0.939 120.887 119.950 -0.004 0.000 2.746 374 F HA 0.066 4.593 4.527 0.000 0.000 0.313 374 F C 2.401 178.270 175.800 0.114 0.000 1.095 374 F CA 0.773 58.845 58.000 0.120 0.000 1.224 374 F CB 0.479 39.554 39.000 0.125 0.000 1.060 374 F HN 0.644 nan 8.300 nan 0.000 0.584 375 S N -0.312 115.456 115.700 0.113 0.000 2.420 375 S HA -0.260 4.210 4.470 0.000 0.000 0.237 375 S C 2.232 176.791 174.600 -0.069 0.000 1.023 375 S CA 1.461 59.688 58.200 0.045 0.000 0.991 375 S CB -1.255 61.958 63.200 0.020 0.000 0.792 375 S HN 0.475 nan 8.310 nan 0.000 0.488 376 S N 1.493 117.072 115.700 -0.202 0.000 2.383 376 S HA -0.100 4.370 4.470 0.000 0.000 0.229 376 S C 1.517 175.901 174.600 -0.361 0.000 1.030 376 S CA 1.081 59.098 58.200 -0.305 0.000 1.002 376 S CB -1.239 61.711 63.200 -0.417 0.000 0.829 376 S HN 0.565 nan 8.310 nan 0.000 0.467 377 F N 1.714 121.431 119.950 -0.389 0.000 2.216 377 F HA -0.014 4.514 4.527 0.000 0.000 0.300 377 F C 3.112 178.774 175.800 -0.231 0.000 1.085 377 F CA 1.152 58.822 58.000 -0.549 0.000 1.326 377 F CB -0.390 38.026 39.000 -0.974 0.000 1.027 377 F HN 0.342 nan 8.300 nan 0.000 0.497 378 S N -0.078 115.657 115.700 0.058 0.000 2.404 378 S HA 0.006 4.476 4.470 0.000 0.000 0.223 378 S C 1.964 176.596 174.600 0.053 0.000 1.040 378 S CA 0.507 58.764 58.200 0.095 0.000 0.957 378 S CB -0.252 63.012 63.200 0.107 0.000 0.826 378 S HN 0.270 nan 8.310 nan 0.000 0.491 379 L N 1.062 122.286 121.223 0.001 0.000 2.156 379 L HA 0.180 4.520 4.340 0.000 0.000 0.208 379 L C 1.683 178.515 176.870 -0.064 0.000 1.095 379 L CA 0.525 55.347 54.840 -0.029 0.000 0.770 379 L CB -0.746 41.284 42.059 -0.048 0.000 0.914 379 L HN 0.332 nan 8.230 nan 0.000 0.439 380 G N -0.158 108.586 108.800 -0.093 0.000 2.543 380 G HA2 0.223 4.184 3.960 0.000 0.000 0.290 380 G HA3 0.223 4.184 3.960 0.000 0.000 0.290 380 G C 0.214 174.941 174.900 -0.288 0.000 1.310 380 G CA 0.072 45.037 45.100 -0.226 0.000 1.025 380 G HN 0.372 nan 8.290 nan 0.000 0.502 381 N N -2.773 115.496 118.700 -0.719 0.000 1.997 381 N HA 0.093 4.833 4.740 0.000 0.000 0.225 381 N C -0.026 174.673 175.510 -1.352 0.000 1.383 381 N CA 0.327 52.934 53.050 -0.739 0.000 0.770 381 N CB -0.496 37.829 38.487 -0.269 0.000 1.178 381 N HN 0.891 nan 8.380 nan 0.000 0.515 382 C N -2.299 115.905 119.300 -1.826 0.000 3.284 382 C HA 0.783 5.243 4.460 0.000 0.000 0.348 382 C C -1.547 172.887 174.990 -0.927 0.000 1.448 382 C CA -1.533 56.733 59.018 -1.253 0.000 1.223 382 C CB 0.203 27.671 27.740 -0.454 0.000 1.588 382 C HN 0.038 nan 8.230 nan 0.000 0.451 383 F N 1.052 120.929 119.950 -0.121 0.000 2.469 383 F HA 0.690 5.217 4.527 0.000 0.000 0.332 383 F C 0.374 176.174 175.800 0.000 0.000 1.103 383 F CA -0.772 57.270 58.000 0.071 0.000 0.979 383 F CB 1.547 40.737 39.000 0.317 0.000 1.137 383 F HN 0.416 nan 8.300 nan 0.000 0.463 384 I N 4.720 125.392 120.570 0.170 0.000 2.310 384 I HA 0.177 4.347 4.170 0.000 0.000 0.287 384 I C -0.694 175.427 176.117 0.007 0.000 1.073 384 I CA -0.642 60.689 61.300 0.052 0.000 1.216 384 I CB 0.718 38.719 38.000 0.001 0.000 1.415 384 I HN 0.214 nan 8.210 nan 0.000 0.480 385 V N 7.658 127.537 119.914 -0.057 0.000 2.352 385 V HA 0.132 4.252 4.120 0.000 0.000 0.253 385 V C 0.494 176.448 176.094 -0.233 0.000 1.083 385 V CA -0.152 61.970 62.300 -0.298 0.000 0.993 385 V CB -0.236 31.369 31.823 -0.363 0.000 1.111 385 V HN 0.494 nan 8.190 nan 0.000 0.490 386 L N 4.256 125.351 121.223 -0.214 0.000 2.313 386 L HA 0.352 4.692 4.340 0.000 0.000 0.282 386 L C 0.625 177.403 176.870 -0.154 0.000 1.092 386 L CA -0.589 54.169 54.840 -0.137 0.000 0.831 386 L CB 0.635 42.640 42.059 -0.090 0.000 1.159 386 L HN 0.543 nan 8.230 nan 0.000 0.442 387 E N 2.146 122.280 120.200 -0.111 0.000 2.502 387 E HA -0.096 4.254 4.350 0.000 0.000 0.261 387 E C 1.010 177.564 176.600 -0.078 0.000 0.974 387 E CA 0.178 56.521 56.400 -0.095 0.000 0.936 387 E CB 0.427 30.090 29.700 -0.062 0.000 0.926 387 E HN 0.368 nan 8.360 nan 0.000 0.459 388 R N 2.665 123.121 120.500 -0.074 0.000 2.119 388 R HA -0.269 4.071 4.340 0.000 0.000 0.246 388 R C 0.640 176.919 176.300 -0.035 0.000 1.146 388 R CA 2.047 58.117 56.100 -0.050 0.000 0.962 388 R CB 0.052 30.328 30.300 -0.041 0.000 0.863 388 R HN 0.568 nan 8.270 nan 0.000 0.442 389 D N -0.145 120.235 120.400 -0.032 0.000 2.277 389 D HA -0.061 4.579 4.640 0.000 0.000 0.208 389 D C 0.613 176.901 176.300 -0.021 0.000 0.962 389 D CA 0.355 54.341 54.000 -0.023 0.000 0.865 389 D CB -0.121 40.667 40.800 -0.021 0.000 0.939 389 D HN 0.163 nan 8.370 nan 0.000 0.510 390 R N 0.240 120.724 120.500 -0.026 0.000 2.698 390 R HA 0.281 4.621 4.340 0.000 0.000 0.266 390 R C 0.727 177.014 176.300 -0.021 0.000 1.026 390 R CA 0.227 56.314 56.100 -0.023 0.000 1.102 390 R CB 0.546 30.830 30.300 -0.027 0.000 0.978 390 R HN 0.033 nan 8.270 nan 0.000 0.436 391 G N 1.570 110.359 108.800 -0.018 0.000 3.008 391 G HA2 0.134 4.094 3.960 0.000 0.000 0.181 391 G HA3 0.134 4.094 3.960 0.000 0.000 0.181 391 G C -0.765 174.123 174.900 -0.021 0.000 1.309 391 G CA -0.737 44.353 45.100 -0.018 0.000 1.009 391 G HN 0.626 nan 8.290 nan 0.000 0.584 392 N N -0.709 117.978 118.700 -0.021 0.000 2.283 392 N HA 0.154 4.894 4.740 0.000 0.000 0.236 392 N C -0.294 175.200 175.510 -0.026 0.000 1.252 392 N CA 0.213 53.248 53.050 -0.026 0.000 0.856 392 N CB 1.075 39.547 38.487 -0.025 0.000 1.099 392 N HN 0.145 nan 8.380 nan 0.000 0.444 393 V N 1.467 121.363 119.914 -0.031 0.000 2.540 393 V HA 0.269 4.389 4.120 0.000 0.000 0.302 393 V C 0.002 176.072 176.094 -0.041 0.000 1.035 393 V CA -0.855 61.426 62.300 -0.033 0.000 0.873 393 V CB 1.933 33.737 31.823 -0.031 0.000 0.992 393 V HN 0.476 nan 8.190 nan 0.000 0.428 394 E N 2.309 122.481 120.200 -0.046 0.000 2.242 394 E HA 0.427 4.777 4.350 0.000 0.000 0.275 394 E C -0.385 176.172 176.600 -0.071 0.000 1.002 394 E CA -0.820 55.548 56.400 -0.054 0.000 0.841 394 E CB 2.264 31.933 29.700 -0.050 0.000 1.109 394 E HN 0.386 nan 8.360 nan 0.000 0.394 395 V N 1.926 121.797 119.914 -0.071 0.000 2.678 395 V HA 0.064 4.184 4.120 0.000 0.000 0.304 395 V C 1.545 177.570 176.094 -0.115 0.000 1.086 395 V CA 2.148 64.397 62.300 -0.086 0.000 1.246 395 V CB -0.149 31.630 31.823 -0.074 0.000 0.861 395 V HN 1.058 nan 8.190 nan 0.000 0.491 396 G N 3.260 111.967 108.800 -0.156 0.000 2.213 396 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 396 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 396 G C 0.074 174.782 174.900 -0.319 0.000 0.992 396 G CA 0.116 45.079 45.100 -0.228 0.000 0.632 396 G HN 0.662 nan 8.290 nan 0.000 0.511 397 E N -0.677 119.387 120.200 -0.226 0.000 2.374 397 E HA 0.372 4.722 4.350 0.000 0.000 0.260 397 E C -0.208 176.266 176.600 -0.210 0.000 1.101 397 E CA -0.685 55.592 56.400 -0.205 0.000 0.907 397 E CB 0.652 30.306 29.700 -0.076 0.000 1.014 397 E HN 0.381 nan 8.360 nan 0.000 0.427 398 W N 1.108 122.393 121.300 -0.026 0.000 2.261 398 W HA 0.355 5.015 4.660 0.000 0.000 0.323 398 W C -0.215 176.285 176.519 -0.031 0.000 1.243 398 W CA -0.309 57.020 57.345 -0.026 0.000 1.210 398 W CB 0.882 30.327 29.460 -0.024 0.000 1.149 398 W HN 0.123 nan 8.180 nan 0.000 0.562 399 V N 3.136 123.224 119.914 0.290 0.000 3.087 399 V HA 0.238 4.358 4.120 0.000 0.000 0.306 399 V C -0.681 175.475 176.094 0.103 0.000 1.187 399 V CA -1.061 61.318 62.300 0.131 0.000 0.999 399 V CB 2.310 34.171 31.823 0.063 0.000 1.049 399 V HN 0.335 nan 8.190 nan 0.000 0.431 400 E N 2.280 122.505 120.200 0.041 0.000 2.227 400 E HA 0.503 4.853 4.350 0.000 0.000 0.282 400 E C -1.127 175.491 176.600 0.029 0.000 1.015 400 E CA -0.128 56.285 56.400 0.022 0.000 0.823 400 E CB 2.007 31.698 29.700 -0.015 0.000 1.081 400 E HN 0.351 nan 8.360 nan 0.000 0.396 401 V N 2.756 122.698 119.914 0.046 0.000 2.604 401 V HA 0.221 4.341 4.120 0.000 0.000 0.305 401 V C -0.201 175.952 176.094 0.098 0.000 1.043 401 V CA -0.636 61.700 62.300 0.059 0.000 0.888 401 V CB 2.057 33.898 31.823 0.031 0.000 0.995 401 V HN 0.595 nan 8.190 nan 0.000 0.429 402 E N 5.992 126.295 120.200 0.171 0.000 2.207 402 E HA 0.427 4.777 4.350 0.000 0.000 0.250 402 E C -2.720 174.027 176.600 0.246 0.000 0.890 402 E CA -2.078 54.478 56.400 0.260 0.000 0.749 402 E CB 2.118 32.070 29.700 0.420 0.000 1.193 402 E HN 0.410 nan 8.360 nan 0.000 0.423 403 P HA 0.030 nan 4.420 nan 0.000 0.268 403 P C -0.585 176.891 177.300 0.293 0.000 1.205 403 P CA -0.114 63.038 63.100 0.086 0.000 0.771 403 P CB 0.227 31.974 31.700 0.077 0.000 0.858 404 F N 2.375 122.385 119.950 0.099 0.000 2.553 404 F HA 0.059 4.586 4.527 0.000 0.000 0.356 404 F C 1.549 177.506 175.800 0.263 0.000 1.142 404 F CA -0.142 57.980 58.000 0.203 0.000 1.322 404 F CB -0.461 38.632 39.000 0.155 0.000 1.126 404 F HN 0.381 nan 8.300 nan 0.000 0.599 405 N N 0.948 119.970 118.700 0.536 0.000 2.566 405 N HA 0.447 5.187 4.740 0.000 0.000 0.299 405 N C 0.670 176.317 175.510 0.228 0.000 1.277 405 N CA -0.096 53.144 53.050 0.315 0.000 0.965 405 N CB -0.305 38.324 38.487 0.237 0.000 1.142 405 N HN 0.436 nan 8.380 nan 0.000 0.596 406 A N -0.482 122.418 122.820 0.133 0.000 2.084 406 A HA -0.100 4.220 4.320 0.000 0.000 0.221 406 A C 2.051 179.648 177.584 0.021 0.000 1.161 406 A CA 1.128 53.214 52.037 0.081 0.000 0.653 406 A CB -1.204 17.828 19.000 0.054 0.000 0.802 406 A HN 0.617 nan 8.150 nan 0.000 0.457 407 L N -2.573 118.616 121.223 -0.056 0.000 2.187 407 L HA -0.130 4.210 4.340 0.000 0.000 0.213 407 L C 1.577 178.201 176.870 -0.410 0.000 1.100 407 L CA 1.209 55.885 54.840 -0.274 0.000 0.765 407 L CB -0.407 41.399 42.059 -0.422 0.000 0.904 407 L HN 0.502 nan 8.230 nan 0.000 0.437 408 F N -0.884 119.090 119.950 0.040 0.000 2.688 408 F HA 0.420 4.947 4.527 0.000 0.000 0.310 408 F C 1.137 176.994 175.800 0.095 0.000 1.098 408 F CA 0.044 58.039 58.000 -0.009 0.000 1.228 408 F CB 0.989 39.839 39.000 -0.250 0.000 1.042 408 F HN 0.084 nan 8.300 nan 0.000 0.557 409 G N 0.000 108.937 108.800 0.229 0.000 5.446 409 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 409 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 409 G CA 0.000 45.209 45.100 0.181 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925