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 3blx_1_B DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XHRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.047 176.000 0.079 0.000 1.003 5 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 5 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 6 P HA 0.103 nan 4.420 nan 0.000 0.263 6 P C 0.075 177.477 177.300 0.171 0.000 1.195 6 P CA 0.195 63.354 63.100 0.097 0.000 0.762 6 P CB 0.975 32.696 31.700 0.036 0.000 0.799 7 S N 3.174 118.971 115.700 0.162 0.000 2.453 7 S HA -0.084 4.390 4.470 0.007 0.000 0.231 7 S C 1.703 176.444 174.600 0.235 0.000 1.005 7 S CA 0.486 58.792 58.200 0.176 0.000 0.949 7 S CB -0.463 62.825 63.200 0.147 0.000 0.774 7 S HN 0.256 nan 8.310 nan 0.000 0.510 8 I N 1.481 122.225 120.570 0.291 0.000 2.090 8 I HA -0.062 4.112 4.170 0.007 0.000 0.236 8 I C 2.081 178.451 176.117 0.421 0.000 1.064 8 I CA 1.696 63.225 61.300 0.381 0.000 1.324 8 I CB -1.580 36.740 38.000 0.533 0.000 1.044 8 I HN 0.452 nan 8.210 nan 0.000 0.399 9 G N 2.165 111.253 108.800 0.481 0.000 4.294 9 G HA2 0.120 4.084 3.960 0.007 0.000 0.301 9 G HA3 0.120 4.084 3.960 0.007 0.000 0.301 9 G C 0.358 175.536 174.900 0.463 0.000 1.321 9 G CA -0.416 44.934 45.100 0.418 0.000 1.190 9 G HN 0.031 nan 8.290 nan 0.000 0.600 10 R N 0.415 121.122 120.500 0.345 0.000 2.583 10 R HA -0.058 4.287 4.340 0.007 0.000 0.274 10 R C -0.582 175.851 176.300 0.223 0.000 0.998 10 R CA -0.184 56.066 56.100 0.251 0.000 1.081 10 R CB 0.427 30.829 30.300 0.170 0.000 0.940 10 R HN 0.502 nan 8.270 nan 0.000 0.413 11 Y N 1.981 122.223 120.300 -0.096 0.000 2.480 11 Y HA -0.009 4.545 4.550 0.007 0.000 0.341 11 Y C 0.071 175.948 175.900 -0.037 0.000 1.031 11 Y CA -0.062 57.948 58.100 -0.149 0.000 1.295 11 Y CB 0.750 38.961 38.460 -0.415 0.000 1.162 11 Y HN 0.432 nan 8.280 nan 0.000 0.523 12 T N 6.818 121.171 114.554 -0.334 0.000 2.750 12 T HA 0.115 4.470 4.350 0.007 0.000 0.286 12 T C 1.060 175.309 174.700 -0.752 0.000 0.911 12 T CA 0.282 62.162 62.100 -0.368 0.000 1.130 12 T CB 0.474 69.250 68.868 -0.153 0.000 0.873 12 T HN 1.014 nan 8.240 nan 0.000 0.536 13 G N 2.368 110.852 108.800 -0.527 0.000 2.474 13 G HA2 0.029 3.993 3.960 0.007 0.000 0.157 13 G HA3 0.029 3.993 3.960 0.007 0.000 0.157 13 G C 0.186 175.039 174.900 -0.078 0.000 1.720 13 G CA 0.013 44.892 45.100 -0.369 0.000 0.931 13 G HN 0.863 nan 8.290 nan 0.000 0.376 14 K N -0.430 120.016 120.400 0.075 0.000 6.195 14 K HA -0.112 4.213 4.320 0.007 0.000 0.682 14 K C -2.643 173.930 176.600 -0.045 0.000 1.565 14 K CA 0.053 56.346 56.287 0.010 0.000 1.637 14 K CB -0.895 31.594 32.500 -0.019 0.000 1.930 14 K HN 0.217 nan 8.250 nan 0.000 0.344 15 P HA 0.046 nan 4.420 nan 0.000 0.273 15 P C -0.369 176.770 177.300 -0.267 0.000 1.250 15 P CA -0.482 62.212 63.100 -0.675 0.000 0.793 15 P CB 0.436 31.671 31.700 -0.774 0.000 1.011 16 N N 1.429 120.004 118.700 -0.209 0.000 2.411 16 N HA -0.003 4.742 4.740 0.007 0.000 0.261 16 N C -1.546 173.902 175.510 -0.103 0.000 1.248 16 N CA -1.135 51.851 53.050 -0.107 0.000 0.885 16 N CB -0.275 38.165 38.487 -0.079 0.000 1.062 16 N HN 0.197 nan 8.380 nan 0.000 0.471 17 P HA -0.183 nan 4.420 nan 0.000 0.216 17 P C 0.837 178.106 177.300 -0.053 0.000 1.150 17 P CA 1.534 64.600 63.100 -0.056 0.000 0.843 17 P CB 0.194 31.872 31.700 -0.035 0.000 0.787 18 S N -2.420 113.252 115.700 -0.047 0.000 2.384 18 S HA -0.033 4.441 4.470 0.007 0.000 0.217 18 S C 1.893 176.464 174.600 -0.048 0.000 1.041 18 S CA 1.264 59.440 58.200 -0.039 0.000 0.948 18 S CB -1.676 61.508 63.200 -0.027 0.000 0.872 18 S HN 0.041 nan 8.310 nan 0.000 0.512 19 T N 1.092 115.613 114.554 -0.055 0.000 2.995 19 T HA 0.321 4.676 4.350 0.007 0.000 0.269 19 T C 1.510 176.161 174.700 -0.082 0.000 1.091 19 T CA 0.836 62.901 62.100 -0.059 0.000 1.128 19 T CB -0.891 67.943 68.868 -0.056 0.000 0.891 19 T HN 1.045 nan 8.240 nan 0.000 0.492 20 G N 1.798 110.531 108.800 -0.112 0.000 2.160 20 G HA2 -0.267 3.697 3.960 0.007 0.000 0.251 20 G HA3 -0.267 3.697 3.960 0.007 0.000 0.251 20 G C -0.119 174.659 174.900 -0.203 0.000 1.008 20 G CA 0.038 45.048 45.100 -0.151 0.000 0.724 20 G HN 0.508 nan 8.290 nan 0.000 0.514 21 K N -0.453 119.828 120.400 -0.199 0.000 2.345 21 K HA 0.457 4.782 4.320 0.007 0.000 0.255 21 K C -0.425 176.065 176.600 -0.182 0.000 0.934 21 K CA -0.912 55.268 56.287 -0.178 0.000 0.801 21 K CB 1.457 33.888 32.500 -0.115 0.000 1.137 21 K HN 0.165 nan 8.250 nan 0.000 0.424 22 Y N 1.264 121.530 120.300 -0.056 0.000 2.511 22 Y HA -0.039 4.516 4.550 0.007 0.000 0.332 22 Y C 1.194 177.072 175.900 -0.037 0.000 1.177 22 Y CA 0.174 58.267 58.100 -0.010 0.000 1.422 22 Y CB 0.453 38.931 38.460 0.031 0.000 1.271 22 Y HN 0.471 nan 8.280 nan 0.000 0.550 23 T N 0.825 115.483 114.554 0.173 0.000 2.794 23 T HA 0.542 4.897 4.350 0.007 0.000 0.296 23 T C -0.516 174.273 174.700 0.147 0.000 0.949 23 T CA -0.808 61.362 62.100 0.116 0.000 1.101 23 T CB 0.712 69.646 68.868 0.109 0.000 0.905 23 T HN 0.341 nan 8.240 nan 0.000 0.516 24 V N 3.164 123.157 119.914 0.133 0.000 2.482 24 V HA 0.325 4.450 4.120 0.007 0.000 0.295 24 V C 0.319 176.605 176.094 0.321 0.000 1.026 24 V CA -0.947 61.472 62.300 0.199 0.000 0.856 24 V CB 1.798 33.737 31.823 0.193 0.000 1.001 24 V HN 1.100 nan 8.190 nan 0.000 0.424 25 S N 3.393 119.217 115.700 0.208 0.000 2.573 25 S HA 0.342 4.816 4.470 0.007 0.000 0.277 25 S C 0.290 175.014 174.600 0.207 0.000 1.346 25 S CA 0.203 58.519 58.200 0.193 0.000 1.034 25 S CB 0.917 64.167 63.200 0.082 0.000 0.879 25 S HN 0.648 nan 8.310 nan 0.000 0.528 26 F N 0.940 120.933 119.950 0.071 0.000 2.480 26 F HA 0.474 5.005 4.527 0.007 0.000 0.258 26 F C 0.080 175.841 175.800 -0.066 0.000 0.941 26 F CA -0.314 57.660 58.000 -0.044 0.000 1.085 26 F CB 0.190 39.099 39.000 -0.151 0.000 1.222 26 F HN 0.503 nan 8.300 nan 0.000 0.724 27 I N 1.868 122.599 120.570 0.269 0.000 6.786 27 I HA -0.240 3.935 4.170 0.007 0.000 0.126 27 I C 0.272 176.528 176.117 0.231 0.000 1.830 27 I CA 0.244 61.637 61.300 0.155 0.000 2.037 27 I CB -0.971 37.056 38.000 0.044 0.000 3.544 27 I HN 0.444 nan 8.210 nan 0.000 0.169 28 E N 3.284 123.620 120.200 0.227 0.000 2.347 28 E HA 0.137 4.491 4.350 0.007 0.000 0.196 28 E C 1.622 178.268 176.600 0.078 0.000 1.008 28 E CA 0.629 57.128 56.400 0.165 0.000 0.852 28 E CB 0.142 29.812 29.700 -0.050 0.000 0.783 28 E HN 0.913 nan 8.360 nan 0.000 0.505 29 G N 2.361 111.194 108.800 0.054 0.000 2.601 29 G HA2 -0.301 3.663 3.960 0.007 0.000 0.252 29 G HA3 -0.301 3.663 3.960 0.007 0.000 0.252 29 G C -0.457 174.453 174.900 0.017 0.000 1.294 29 G CA 0.259 45.376 45.100 0.029 0.000 0.912 29 G HN 0.399 nan 8.290 nan 0.000 0.574 30 D N -2.158 118.251 120.400 0.015 0.000 2.781 30 D HA 0.732 5.377 4.640 0.007 0.000 0.295 30 D C 1.125 177.431 176.300 0.010 0.000 1.143 30 D CA 0.473 54.478 54.000 0.008 0.000 1.076 30 D CB 0.669 41.473 40.800 0.008 0.000 1.444 30 D HN 2.076 nan 8.370 nan 0.000 0.567 31 G N 0.495 109.297 108.800 0.003 0.000 2.596 31 G HA2 -0.342 3.622 3.960 0.007 0.000 0.304 31 G HA3 -0.342 3.622 3.960 0.007 0.000 0.304 31 G C 1.011 175.909 174.900 -0.004 0.000 1.189 31 G CA 0.709 45.810 45.100 0.001 0.000 0.986 31 G HN 1.318 nan 8.290 nan 0.000 0.548 32 I N 0.740 121.309 120.570 -0.002 0.000 3.444 32 I HA 0.363 4.537 4.170 0.007 0.000 0.287 32 I C 2.195 178.313 176.117 0.001 0.000 1.302 32 I CA 1.295 62.587 61.300 -0.013 0.000 1.368 32 I CB -0.869 37.111 38.000 -0.033 0.000 1.048 32 I HN 0.630 nan 8.210 nan 0.000 0.487 33 G N 2.808 111.616 108.800 0.014 0.000 2.545 33 G HA2 -0.173 3.791 3.960 0.007 0.000 0.217 33 G HA3 -0.173 3.791 3.960 0.007 0.000 0.217 33 G C -0.419 174.476 174.900 -0.008 0.000 1.218 33 G CA 1.185 46.297 45.100 0.020 0.000 0.787 33 G HN 0.373 nan 8.290 nan 0.000 0.571 34 P HA -0.168 nan 4.420 nan 0.000 0.216 34 P C 1.763 179.018 177.300 -0.074 0.000 1.167 34 P CA 2.032 65.093 63.100 -0.065 0.000 0.914 34 P CB -0.259 31.409 31.700 -0.052 0.000 0.793 35 E N -0.890 119.279 120.200 -0.051 0.000 2.268 35 E HA -0.094 4.260 4.350 0.007 0.000 0.195 35 E C 2.011 178.584 176.600 -0.046 0.000 0.995 35 E CA 0.832 57.203 56.400 -0.048 0.000 0.836 35 E CB -0.821 28.856 29.700 -0.038 0.000 0.763 35 E HN 0.277 nan 8.360 nan 0.000 0.491 36 I N 1.335 121.883 120.570 -0.036 0.000 2.584 36 I HA -0.139 4.035 4.170 0.007 0.000 0.255 36 I C 1.993 178.096 176.117 -0.023 0.000 1.145 36 I CA 0.520 61.807 61.300 -0.021 0.000 1.462 36 I CB 0.053 38.056 38.000 0.006 0.000 1.102 36 I HN 0.046 nan 8.210 nan 0.000 0.433 37 S N 0.588 116.259 115.700 -0.048 0.000 2.387 37 S HA -0.177 4.297 4.470 0.007 0.000 0.226 37 S C 1.946 176.394 174.600 -0.254 0.000 1.026 37 S CA 1.097 59.224 58.200 -0.123 0.000 0.972 37 S CB -0.127 62.902 63.200 -0.284 0.000 0.814 37 S HN 0.320 nan 8.310 nan 0.000 0.477 38 K N 1.458 121.746 120.400 -0.187 0.000 2.026 38 K HA -0.086 4.238 4.320 0.007 0.000 0.208 38 K C 2.383 178.939 176.600 -0.074 0.000 1.048 38 K CA 1.479 57.677 56.287 -0.149 0.000 0.929 38 K CB -0.345 32.099 32.500 -0.093 0.000 0.713 38 K HN 0.279 nan 8.250 nan 0.000 0.439 39 S N -0.241 115.440 115.700 -0.033 0.000 2.419 39 S HA -0.087 4.387 4.470 0.007 0.000 0.233 39 S C 1.781 176.412 174.600 0.052 0.000 1.016 39 S CA 1.261 59.478 58.200 0.030 0.000 0.974 39 S CB -0.120 63.109 63.200 0.049 0.000 0.786 39 S HN 0.202 nan 8.310 nan 0.000 0.492 40 V N 1.408 121.317 119.914 -0.009 0.000 2.488 40 V HA -0.027 4.097 4.120 0.007 0.000 0.246 40 V C 2.426 178.533 176.094 0.022 0.000 1.046 40 V CA 1.650 63.933 62.300 -0.029 0.000 1.053 40 V CB -0.494 31.238 31.823 -0.151 0.000 0.679 40 V HN 0.461 nan 8.190 nan 0.000 0.458 41 K N 0.219 120.610 120.400 -0.014 0.000 2.103 41 K HA -0.102 4.222 4.320 0.007 0.000 0.204 41 K C 2.160 178.919 176.600 0.265 0.000 1.052 41 K CA 1.088 57.494 56.287 0.197 0.000 0.945 41 K CB -0.165 32.343 32.500 0.014 0.000 0.722 41 K HN 0.370 nan 8.250 nan 0.000 0.443 42 K N 0.586 121.079 120.400 0.156 0.000 2.283 42 K HA -0.018 4.307 4.320 0.007 0.000 0.202 42 K C 1.808 178.518 176.600 0.183 0.000 1.048 42 K CA 0.887 57.262 56.287 0.146 0.000 0.948 42 K CB 0.098 32.654 32.500 0.093 0.000 0.742 42 K HN 0.174 nan 8.250 nan 0.000 0.458 43 I N -0.661 120.055 120.570 0.244 0.000 3.427 43 I HA -0.077 4.097 4.170 0.007 0.000 0.288 43 I C 1.296 177.641 176.117 0.380 0.000 1.249 43 I CA 0.375 61.838 61.300 0.271 0.000 1.421 43 I CB 0.112 38.280 38.000 0.279 0.000 1.086 43 I HN -0.006 nan 8.210 nan 0.000 0.448 44 F N 0.467 120.526 119.950 0.182 0.000 2.387 44 F HA -0.000 4.531 4.527 0.007 0.000 0.294 44 F C 2.768 178.636 175.800 0.114 0.000 1.093 44 F CA 0.787 58.897 58.000 0.182 0.000 1.420 44 F CB -0.382 38.827 39.000 0.348 0.000 1.086 44 F HN -0.090 nan 8.300 nan 0.000 0.531 45 S N -0.288 115.589 115.700 0.296 0.000 2.357 45 S HA -0.043 4.432 4.470 0.007 0.000 0.221 45 S C 2.307 176.972 174.600 0.108 0.000 1.031 45 S CA 1.021 59.319 58.200 0.163 0.000 0.982 45 S CB -0.450 62.844 63.200 0.157 0.000 0.853 45 S HN 0.240 nan 8.310 nan 0.000 0.458 46 A N 0.449 123.341 122.820 0.119 0.000 2.125 46 A HA 0.325 4.649 4.320 0.007 0.000 0.219 46 A C 1.913 179.538 177.584 0.068 0.000 1.156 46 A CA 1.502 53.590 52.037 0.084 0.000 0.671 46 A CB -0.611 18.440 19.000 0.085 0.000 0.794 46 A HN 0.667 nan 8.150 nan 0.000 0.459 47 A N -1.030 121.831 122.820 0.069 0.000 2.387 47 A HA 0.318 4.642 4.320 0.007 0.000 0.234 47 A C 0.444 178.066 177.584 0.063 0.000 1.253 47 A CA -0.189 51.881 52.037 0.055 0.000 0.894 47 A CB -0.229 18.795 19.000 0.040 0.000 0.963 47 A HN 0.369 nan 8.150 nan 0.000 0.508 48 N N 0.107 118.828 118.700 0.036 0.000 2.586 48 N HA -0.134 4.611 4.740 0.007 0.000 0.282 48 N C -0.283 175.182 175.510 -0.075 0.000 1.171 48 N CA 1.256 54.313 53.050 0.011 0.000 0.733 48 N CB -1.171 37.342 38.487 0.043 0.000 0.910 48 N HN 0.896 nan 8.380 nan 0.000 0.548 49 V N -0.667 119.103 119.914 -0.240 0.000 2.581 49 V HA 0.666 4.791 4.120 0.007 0.000 0.303 49 V C -1.974 173.925 176.094 -0.325 0.000 1.041 49 V CA -1.995 59.961 62.300 -0.574 0.000 0.907 49 V CB 2.092 33.463 31.823 -0.754 0.000 0.994 49 V HN 0.034 nan 8.190 nan 0.000 0.442 50 P HA 0.388 nan 4.420 nan 0.000 0.237 50 P C -0.662 176.610 177.300 -0.046 0.000 1.701 50 P CA 0.624 63.665 63.100 -0.099 0.000 0.955 50 P CB -0.680 31.040 31.700 0.033 0.000 1.937 51 I N 0.940 121.412 120.570 -0.164 0.000 2.534 51 I HA 0.248 4.422 4.170 0.007 0.000 0.288 51 I C 0.128 175.971 176.117 -0.458 0.000 1.077 51 I CA -0.901 60.230 61.300 -0.282 0.000 1.051 51 I CB 2.710 40.471 38.000 -0.399 0.000 1.234 51 I HN 0.032 nan 8.210 nan 0.000 0.425 52 E N 5.248 125.228 120.200 -0.367 0.000 2.171 52 E HA 0.402 4.756 4.350 0.007 0.000 0.271 52 E C -1.298 175.147 176.600 -0.258 0.000 0.916 52 E CA -0.811 55.397 56.400 -0.321 0.000 0.774 52 E CB 1.416 31.049 29.700 -0.111 0.000 1.128 52 E HN 0.431 nan 8.360 nan 0.000 0.403 53 W N 1.775 123.139 121.300 0.107 0.000 1.779 53 W HA 0.253 4.917 4.660 0.007 0.000 0.409 53 W C 0.604 177.184 176.519 0.102 0.000 1.812 53 W CA -0.293 57.132 57.345 0.133 0.000 1.994 53 W CB 0.447 29.973 29.460 0.109 0.000 1.415 53 W HN 0.662 nan 8.180 nan 0.000 0.745 54 E N 0.176 120.629 120.200 0.423 0.000 2.903 54 E HA 0.017 4.371 4.350 0.007 0.000 0.300 54 E C -0.998 175.729 176.600 0.210 0.000 1.063 54 E CA -0.188 56.358 56.400 0.243 0.000 1.040 54 E CB -0.555 29.263 29.700 0.197 0.000 1.244 54 E HN 0.363 nan 8.360 nan 0.000 0.400 55 S N -0.048 115.757 115.700 0.174 0.000 2.702 55 S HA 0.008 4.483 4.470 0.007 0.000 0.314 55 S C 0.524 175.192 174.600 0.113 0.000 1.244 55 S CA -0.166 58.114 58.200 0.133 0.000 1.058 55 S CB -0.142 63.065 63.200 0.012 0.000 0.783 55 S HN 0.371 nan 8.310 nan 0.000 0.503 56 C N 2.733 122.106 119.300 0.123 0.000 2.397 56 C HA 0.672 5.136 4.460 0.007 0.000 0.343 56 C C 0.508 175.546 174.990 0.080 0.000 1.188 56 C CA -0.682 58.394 59.018 0.097 0.000 1.992 56 C CB 0.992 28.791 27.740 0.099 0.000 2.358 56 C HN 0.957 nan 8.230 nan 0.000 0.518 57 D N 0.012 120.455 120.400 0.072 0.000 2.217 57 D HA 0.507 5.151 4.640 0.007 0.000 0.243 57 D C 0.327 176.670 176.300 0.072 0.000 1.054 57 D CA -0.407 53.630 54.000 0.063 0.000 0.838 57 D CB 1.339 42.169 40.800 0.051 0.000 1.162 57 D HN 0.406 nan 8.370 nan 0.000 0.472 58 V N 0.620 120.575 119.914 0.069 0.000 3.176 58 V HA 0.362 4.486 4.120 0.007 0.000 0.332 58 V C 0.384 176.517 176.094 0.064 0.000 1.414 58 V CA -0.602 61.743 62.300 0.075 0.000 1.133 58 V CB -0.199 31.673 31.823 0.082 0.000 1.088 58 V HN 0.393 nan 8.190 nan 0.000 0.473 59 S N 3.870 119.607 115.700 0.062 0.000 2.626 59 S HA 0.148 4.623 4.470 0.007 0.000 0.303 59 S C -2.191 172.465 174.600 0.093 0.000 1.256 59 S CA 0.221 58.463 58.200 0.070 0.000 1.069 59 S CB 0.253 63.489 63.200 0.061 0.000 0.807 59 S HN 0.493 nan 8.310 nan 0.000 0.500 60 P HA 0.146 nan 4.420 nan 0.000 0.258 60 P C -0.216 177.260 177.300 0.294 0.000 1.214 60 P CA 0.155 63.354 63.100 0.165 0.000 0.872 60 P CB -0.017 31.826 31.700 0.239 0.000 0.890 61 I N 3.767 124.454 120.570 0.195 0.000 2.638 61 I HA 0.182 4.356 4.170 0.007 0.000 0.286 61 I C 0.446 176.765 176.117 0.337 0.000 1.088 61 I CA -0.221 61.231 61.300 0.253 0.000 1.397 61 I CB 0.408 38.481 38.000 0.122 0.000 1.414 61 I HN 0.189 nan 8.210 nan 0.000 0.566 62 F N 4.969 124.919 119.950 -0.002 0.000 2.427 62 F HA 0.486 5.017 4.527 0.007 0.000 0.346 62 F C -0.280 175.515 175.800 -0.009 0.000 1.120 62 F CA -0.866 57.131 58.000 -0.004 0.000 1.033 62 F CB 1.651 40.645 39.000 -0.010 0.000 1.126 62 F HN -0.019 nan 8.300 nan 0.000 0.462 63 V N 4.230 124.190 119.914 0.077 0.000 2.419 63 V HA 0.253 4.377 4.120 0.007 0.000 0.287 63 V C -0.089 176.017 176.094 0.020 0.000 1.017 63 V CA -0.944 61.382 62.300 0.043 0.000 0.844 63 V CB 1.185 33.015 31.823 0.011 0.000 1.011 63 V HN 0.941 nan 8.190 nan 0.000 0.429 64 N N 3.907 122.628 118.700 0.034 0.000 2.782 64 N HA -0.220 4.524 4.740 0.007 0.000 0.251 64 N C 1.254 176.779 175.510 0.025 0.000 1.101 64 N CA 1.566 54.628 53.050 0.021 0.000 0.764 64 N CB -0.919 37.570 38.487 0.003 0.000 1.122 64 N HN 1.468 nan 8.380 nan 0.000 0.561 65 G N -0.494 108.346 108.800 0.067 0.000 2.304 65 G HA2 -0.331 3.633 3.960 0.007 0.000 0.252 65 G HA3 -0.331 3.633 3.960 0.007 0.000 0.252 65 G C 0.069 174.970 174.900 0.002 0.000 1.014 65 G CA 0.478 45.629 45.100 0.084 0.000 0.619 65 G HN 0.482 nan 8.290 nan 0.000 0.525 66 L N 3.665 124.858 121.223 -0.050 0.000 2.369 66 L HA 0.505 4.850 4.340 0.007 0.000 0.279 66 L C 1.064 177.770 176.870 -0.273 0.000 1.108 66 L CA 0.849 55.620 54.840 -0.116 0.000 0.852 66 L CB -0.097 41.919 42.059 -0.073 0.000 1.169 66 L HN 0.506 nan 8.230 nan 0.000 0.452 67 T N 2.172 116.453 114.554 -0.454 0.000 2.871 67 T HA 0.178 4.532 4.350 0.007 0.000 0.296 67 T C 0.360 174.865 174.700 -0.324 0.000 0.998 67 T CA -0.298 61.409 62.100 -0.654 0.000 1.162 67 T CB 0.205 68.681 68.868 -0.654 0.000 0.947 67 T HN 0.731 nan 8.240 nan 0.000 0.536 68 T N 3.241 117.648 114.554 -0.245 0.000 2.907 68 T HA 0.558 4.913 4.350 0.007 0.000 0.292 68 T C -0.530 174.121 174.700 -0.082 0.000 1.043 68 T CA -0.689 61.331 62.100 -0.133 0.000 1.003 68 T CB 1.480 70.299 68.868 -0.081 0.000 1.084 68 T HN 0.763 nan 8.240 nan 0.000 0.483 69 I N 3.775 124.298 120.570 -0.079 0.000 2.331 69 I HA 0.429 4.603 4.170 0.007 0.000 0.292 69 I C -2.398 173.719 176.117 0.001 0.000 0.998 69 I CA -2.273 59.005 61.300 -0.036 0.000 1.267 69 I CB 0.915 38.873 38.000 -0.070 0.000 1.386 69 I HN 0.349 nan 8.210 nan 0.000 0.476 70 P HA -0.028 nan 4.420 nan 0.000 0.264 70 P C -0.152 177.181 177.300 0.055 0.000 1.173 70 P CA 0.428 63.557 63.100 0.049 0.000 0.761 70 P CB 0.516 32.253 31.700 0.062 0.000 0.794 71 D N 3.872 124.301 120.400 0.048 0.000 2.178 71 D HA -0.084 4.561 4.640 0.007 0.000 0.202 71 D C -0.755 175.587 176.300 0.070 0.000 0.974 71 D CA 1.278 55.309 54.000 0.053 0.000 0.841 71 D CB -1.214 39.611 40.800 0.040 0.000 0.953 71 D HN 0.319 nan 8.370 nan 0.000 0.478 72 P HA -0.145 nan 4.420 nan 0.000 0.214 72 P C 1.120 178.475 177.300 0.092 0.000 1.163 72 P CA 2.083 65.226 63.100 0.072 0.000 0.889 72 P CB -0.146 31.593 31.700 0.063 0.000 0.790 73 A N -0.778 122.105 122.820 0.106 0.000 1.898 73 A HA -0.136 4.188 4.320 0.007 0.000 0.216 73 A C 2.356 180.059 177.584 0.197 0.000 1.181 73 A CA 1.717 53.837 52.037 0.137 0.000 0.620 73 A CB -1.685 17.401 19.000 0.142 0.000 0.819 73 A HN 0.007 nan 8.150 nan 0.000 0.442 74 V N 0.362 120.405 119.914 0.215 0.000 2.252 74 V HA -0.340 3.784 4.120 0.007 0.000 0.249 74 V C 2.791 179.027 176.094 0.237 0.000 1.056 74 V CA 2.279 64.747 62.300 0.281 0.000 1.022 74 V CB -0.875 31.026 31.823 0.129 0.000 0.641 74 V HN 0.569 nan 8.190 nan 0.000 0.445 75 Q N -0.363 119.527 119.800 0.149 0.000 2.084 75 Q HA -0.166 4.179 4.340 0.007 0.000 0.202 75 Q C 2.577 178.646 176.000 0.114 0.000 0.978 75 Q CA 2.012 57.887 55.803 0.119 0.000 0.844 75 Q CB -0.944 27.846 28.738 0.088 0.000 0.898 75 Q HN 0.654 nan 8.270 nan 0.000 0.426 76 S N 0.337 116.102 115.700 0.110 0.000 2.359 76 S HA -0.112 4.362 4.470 0.007 0.000 0.224 76 S C 1.971 176.622 174.600 0.084 0.000 1.035 76 S CA 1.004 59.262 58.200 0.097 0.000 1.018 76 S CB -0.132 63.126 63.200 0.097 0.000 0.876 76 S HN 0.349 nan 8.310 nan 0.000 0.448 77 I N 0.620 121.229 120.570 0.064 0.000 2.406 77 I HA -0.069 4.105 4.170 0.007 0.000 0.249 77 I C 2.457 178.574 176.117 -0.001 0.000 1.122 77 I CA 1.145 62.417 61.300 -0.047 0.000 1.431 77 I CB -0.720 37.092 38.000 -0.314 0.000 1.087 77 I HN 0.292 nan 8.210 nan 0.000 0.424 78 T N 0.869 115.494 114.554 0.117 0.000 2.833 78 T HA -0.205 4.149 4.350 0.007 0.000 0.269 78 T C 1.938 176.708 174.700 0.118 0.000 1.054 78 T CA 1.308 63.501 62.100 0.156 0.000 1.135 78 T CB -0.117 68.867 68.868 0.192 0.000 0.869 78 T HN 0.316 nan 8.240 nan 0.000 0.466 79 K N 0.837 121.299 120.400 0.104 0.000 2.067 79 K HA -0.023 4.302 4.320 0.007 0.000 0.203 79 K C 1.778 178.443 176.600 0.109 0.000 1.048 79 K CA 0.916 57.260 56.287 0.096 0.000 0.954 79 K CB -0.024 32.528 32.500 0.086 0.000 0.737 79 K HN 0.135 nan 8.250 nan 0.000 0.444 80 N N 1.086 119.856 118.700 0.115 0.000 2.354 80 N HA -0.018 4.726 4.740 0.007 0.000 0.179 80 N C 0.921 176.562 175.510 0.219 0.000 1.021 80 N CA 0.978 54.121 53.050 0.155 0.000 0.887 80 N CB 0.015 38.584 38.487 0.136 0.000 0.974 80 N HN 0.273 nan 8.380 nan 0.000 0.437 81 L N -1.620 119.706 121.223 0.170 0.000 5.081 81 L HA -0.212 4.132 4.340 0.007 0.000 0.423 81 L C -0.765 176.236 176.870 0.217 0.000 1.019 81 L CA 0.226 55.198 54.840 0.221 0.000 1.223 81 L CB -1.513 40.742 42.059 0.326 0.000 1.940 81 L HN -0.097 nan 8.230 nan 0.000 0.675 82 V N -0.998 119.002 119.914 0.142 0.000 2.888 82 V HA 0.920 5.045 4.120 0.007 0.000 0.309 82 V C -0.179 175.941 176.094 0.043 0.000 1.114 82 V CA 0.040 62.395 62.300 0.092 0.000 0.940 82 V CB 1.995 33.806 31.823 -0.021 0.000 1.021 82 V HN 0.229 nan 8.190 nan 0.000 0.426 83 A N 3.278 126.121 122.820 0.038 0.000 2.556 83 A HA 0.967 5.291 4.320 0.007 0.000 0.294 83 A C -1.806 175.759 177.584 -0.032 0.000 1.091 83 A CA -0.570 51.449 52.037 -0.031 0.000 0.704 83 A CB 1.950 20.877 19.000 -0.121 0.000 1.300 83 A HN 1.192 nan 8.150 nan 0.000 0.406 84 L N 1.596 122.678 121.223 -0.235 0.000 2.492 84 L HA 0.493 4.837 4.340 0.007 0.000 0.258 84 L C -0.226 176.313 176.870 -0.552 0.000 1.028 84 L CA -0.208 54.403 54.840 -0.381 0.000 0.900 84 L CB 0.779 42.476 42.059 -0.603 0.000 1.191 84 L HN 0.722 nan 8.230 nan 0.000 0.459 85 K N 2.463 122.694 120.400 -0.283 0.000 2.110 85 K HA 0.885 5.209 4.320 0.007 0.000 0.263 85 K C 0.111 176.618 176.600 -0.155 0.000 0.975 85 K CA -0.496 55.671 56.287 -0.200 0.000 0.895 85 K CB 1.732 34.168 32.500 -0.107 0.000 1.060 85 K HN 0.478 nan 8.250 nan 0.000 0.448 86 G N 1.648 110.405 108.800 -0.073 0.000 2.583 86 G HA2 0.442 4.407 3.960 0.007 0.000 0.280 86 G HA3 0.442 4.407 3.960 0.007 0.000 0.280 86 G C -2.536 172.334 174.900 -0.049 0.000 1.376 86 G CA -1.630 43.443 45.100 -0.045 0.000 1.043 86 G HN 0.482 nan 8.290 nan 0.000 0.538 87 P HA 0.412 nan 4.420 nan 0.000 0.270 87 P C -1.029 176.269 177.300 -0.003 0.000 1.223 87 P CA -0.046 63.041 63.100 -0.021 0.000 0.785 87 P CB 0.786 32.518 31.700 0.054 0.000 0.923 88 L N -1.194 120.024 121.223 -0.008 0.000 2.513 88 L HA 0.793 5.137 4.340 0.007 0.000 0.261 88 L C -0.215 176.656 176.870 0.001 0.000 0.945 88 L CA -1.414 53.427 54.840 0.002 0.000 0.848 88 L CB 0.633 42.693 42.059 0.003 0.000 1.334 88 L HN 0.295 nan 8.230 nan 0.000 0.407 89 A N 0.549 123.373 122.820 0.007 0.000 2.346 89 A HA 0.639 4.964 4.320 0.007 0.000 0.255 89 A C 0.258 177.845 177.584 0.005 0.000 1.113 89 A CA 0.011 52.052 52.037 0.006 0.000 0.798 89 A CB -0.093 18.911 19.000 0.008 0.000 1.073 89 A HN 0.785 nan 8.150 nan 0.000 0.502 90 T N 2.967 117.523 114.554 0.003 0.000 2.891 90 T HA 0.476 4.831 4.350 0.007 0.000 0.315 90 T C -1.860 172.850 174.700 0.016 0.000 1.054 90 T CA -0.612 61.490 62.100 0.002 0.000 0.958 90 T CB -0.115 68.749 68.868 -0.007 0.000 1.008 90 T HN 0.618 nan 8.240 nan 0.000 0.521 97 R N 1.602 122.011 120.500 -0.152 0.000 2.738 97 R HA 0.181 4.525 4.340 0.007 0.000 0.275 97 R C -0.137 176.069 176.300 -0.158 0.000 1.121 97 R CA 0.654 56.621 56.100 -0.221 0.000 1.207 97 R CB 0.756 30.939 30.300 -0.195 0.000 1.141 97 R HN 0.164 nan 8.270 nan 0.000 0.571 98 S N 0.986 116.587 115.700 -0.165 0.000 2.528 98 S HA 0.045 4.519 4.470 0.007 0.000 0.277 98 S C 1.089 175.615 174.600 -0.123 0.000 1.297 98 S CA -0.696 57.417 58.200 -0.145 0.000 1.052 98 S CB 0.850 63.936 63.200 -0.190 0.000 0.917 98 S HN 0.505 nan 8.310 nan 0.000 0.492 99 L N 5.832 127.003 121.223 -0.087 0.000 2.056 99 L HA 0.006 4.350 4.340 0.007 0.000 0.207 99 L C 1.913 178.742 176.870 -0.068 0.000 1.078 99 L CA 1.856 56.659 54.840 -0.061 0.000 0.749 99 L CB -1.076 40.967 42.059 -0.028 0.000 0.901 99 L HN 0.714 nan 8.230 nan 0.000 0.433 100 N N -0.443 118.205 118.700 -0.086 0.000 2.188 100 N HA -0.157 4.587 4.740 0.007 0.000 0.184 100 N C 1.875 177.319 175.510 -0.109 0.000 1.018 100 N CA 1.175 54.171 53.050 -0.090 0.000 0.858 100 N CB -0.303 38.120 38.487 -0.108 0.000 0.989 100 N HN 0.342 nan 8.380 nan 0.000 0.426 101 L N 1.790 122.919 121.223 -0.155 0.000 2.093 101 L HA -0.083 4.261 4.340 0.007 0.000 0.208 101 L C 1.648 178.450 176.870 -0.115 0.000 1.085 101 L CA 1.533 56.272 54.840 -0.169 0.000 0.755 101 L CB -1.043 40.876 42.059 -0.234 0.000 0.904 101 L HN 0.203 nan 8.230 nan 0.000 0.435 102 T N -1.367 113.117 114.554 -0.116 0.000 2.942 102 T HA -0.119 4.235 4.350 0.007 0.000 0.265 102 T C 1.932 176.562 174.700 -0.117 0.000 1.062 102 T CA 0.342 62.369 62.100 -0.121 0.000 1.139 102 T CB -0.311 68.474 68.868 -0.139 0.000 0.883 102 T HN 0.101 nan 8.240 nan 0.000 0.468 103 L N 1.720 122.905 121.223 -0.064 0.000 2.012 103 L HA -0.013 4.331 4.340 0.007 0.000 0.210 103 L C 2.697 179.596 176.870 0.050 0.000 1.073 103 L CA 1.623 56.476 54.840 0.021 0.000 0.748 103 L CB -0.661 41.441 42.059 0.073 0.000 0.891 103 L HN 0.197 nan 8.230 nan 0.000 0.431 104 R N -1.000 119.507 120.500 0.011 0.000 2.092 104 R HA -0.147 4.198 4.340 0.007 0.000 0.231 104 R C 2.255 178.559 176.300 0.007 0.000 1.119 104 R CA 1.100 57.214 56.100 0.023 0.000 0.970 104 R CB -0.295 30.009 30.300 0.006 0.000 0.864 104 R HN 0.357 nan 8.270 nan 0.000 0.440 105 K N 0.168 120.543 120.400 -0.042 0.000 2.062 105 K HA -0.101 4.223 4.320 0.007 0.000 0.205 105 K C 2.342 178.880 176.600 -0.104 0.000 1.051 105 K CA 1.818 58.074 56.287 -0.052 0.000 0.941 105 K CB -0.110 32.351 32.500 -0.065 0.000 0.719 105 K HN 0.253 nan 8.250 nan 0.000 0.440 106 T N -1.438 112.973 114.554 -0.239 0.000 2.867 106 T HA -0.093 4.261 4.350 0.007 0.000 0.268 106 T C 1.479 175.916 174.700 -0.437 0.000 1.057 106 T CA 0.954 62.807 62.100 -0.411 0.000 1.136 106 T CB -0.255 68.225 68.868 -0.646 0.000 0.874 106 T HN 0.120 nan 8.240 nan 0.000 0.466 107 F N 1.290 121.247 119.950 0.012 0.000 2.693 107 F HA 0.471 5.002 4.527 0.007 0.000 0.303 107 F C 1.819 177.647 175.800 0.047 0.000 1.097 107 F CA -0.209 57.806 58.000 0.024 0.000 1.330 107 F CB 0.056 39.056 39.000 0.001 0.000 1.067 107 F HN 0.369 nan 8.300 nan 0.000 0.565 108 G N 1.811 110.712 108.800 0.167 0.000 2.246 108 G HA2 -0.303 3.661 3.960 0.007 0.000 0.273 108 G HA3 -0.303 3.661 3.960 0.007 0.000 0.273 108 G C -0.033 174.983 174.900 0.193 0.000 1.055 108 G CA -0.342 44.874 45.100 0.194 0.000 0.851 108 G HN 0.314 nan 8.290 nan 0.000 0.500 109 L N 0.076 121.351 121.223 0.088 0.000 2.369 109 L HA 0.486 4.830 4.340 0.007 0.000 0.279 109 L C 1.631 178.454 176.870 -0.078 0.000 1.108 109 L CA -0.567 54.220 54.840 -0.089 0.000 0.852 109 L CB 0.114 42.103 42.059 -0.116 0.000 1.169 109 L HN 0.326 nan 8.230 nan 0.000 0.452 110 F N 0.897 120.757 119.950 -0.151 0.000 2.712 110 F HA 0.611 5.143 4.527 0.007 0.000 0.297 110 F C 0.685 176.373 175.800 -0.187 0.000 1.114 110 F CA -0.567 57.348 58.000 -0.141 0.000 1.305 110 F CB 0.150 39.067 39.000 -0.138 0.000 1.086 110 F HN 0.288 nan 8.300 nan 0.000 0.599 111 A N 1.411 123.758 122.820 -0.789 0.000 2.355 111 A HA 0.478 4.802 4.320 0.007 0.000 0.317 111 A C -1.216 176.046 177.584 -0.536 0.000 1.094 111 A CA -0.691 50.996 52.037 -0.583 0.000 0.764 111 A CB 0.686 19.188 19.000 -0.831 0.000 1.230 111 A HN 0.364 nan 8.150 nan 0.000 0.448 112 N N 2.363 120.854 118.700 -0.349 0.000 2.443 112 N HA 0.449 5.193 4.740 0.007 0.000 0.269 112 N C -1.500 173.846 175.510 -0.273 0.000 0.985 112 N CA -0.189 52.681 53.050 -0.300 0.000 0.921 112 N CB 1.482 39.853 38.487 -0.192 0.000 1.195 112 N HN 0.311 nan 8.380 nan 0.000 0.492 113 V N 4.545 124.277 119.914 -0.304 0.000 2.370 113 V HA 0.439 4.563 4.120 0.007 0.000 0.279 113 V C 0.298 176.296 176.094 -0.161 0.000 1.029 113 V CA -0.525 61.618 62.300 -0.261 0.000 0.870 113 V CB 1.009 32.629 31.823 -0.339 0.000 0.984 113 V HN 0.529 nan 8.190 nan 0.000 0.451 114 R N 5.073 125.506 120.500 -0.112 0.000 2.407 114 R HA 0.382 4.726 4.340 0.007 0.000 0.298 114 R C -2.915 173.372 176.300 -0.021 0.000 1.166 114 R CA -1.818 54.245 56.100 -0.061 0.000 1.006 114 R CB 2.100 32.361 30.300 -0.064 0.000 1.145 114 R HN 0.439 nan 8.270 nan 0.000 0.538 115 P HA 0.200 nan 4.420 nan 0.000 0.280 115 P C -1.015 176.307 177.300 0.035 0.000 1.244 115 P CA -0.264 62.866 63.100 0.050 0.000 0.784 115 P CB 1.233 32.984 31.700 0.085 0.000 0.913 116 A N 2.966 125.806 122.820 0.033 0.000 2.545 116 A HA 0.468 4.792 4.320 0.007 0.000 0.300 116 A C -0.373 177.235 177.584 0.041 0.000 1.252 116 A CA -0.541 51.512 52.037 0.027 0.000 0.753 116 A CB 0.288 19.286 19.000 -0.003 0.000 1.144 116 A HN 0.413 nan 8.150 nan 0.000 0.457 117 K N 1.531 121.966 120.400 0.059 0.000 2.207 117 K HA 0.596 4.921 4.320 0.007 0.000 0.255 117 K C -0.094 176.552 176.600 0.076 0.000 0.941 117 K CA -0.418 55.910 56.287 0.067 0.000 0.825 117 K CB 1.398 33.943 32.500 0.075 0.000 1.119 117 K HN 0.569 nan 8.250 nan 0.000 0.430 118 S N 2.659 118.404 115.700 0.074 0.000 2.579 118 S HA 0.178 4.653 4.470 0.007 0.000 0.275 118 S C 0.065 174.729 174.600 0.106 0.000 1.345 118 S CA -0.428 57.822 58.200 0.083 0.000 1.031 118 S CB 0.290 63.531 63.200 0.068 0.000 0.892 118 S HN 0.355 nan 8.310 nan 0.000 0.529 119 I N 3.147 123.804 120.570 0.145 0.000 2.315 119 I HA 0.223 4.398 4.170 0.007 0.000 0.291 119 I C 0.552 176.766 176.117 0.162 0.000 1.006 119 I CA -0.618 60.790 61.300 0.179 0.000 1.265 119 I CB 0.753 38.921 38.000 0.280 0.000 1.387 119 I HN 0.512 nan 8.210 nan 0.000 0.475 120 E N 4.390 124.663 120.200 0.121 0.000 2.417 120 E HA 0.232 4.587 4.350 0.007 0.000 0.261 120 E C 1.216 177.887 176.600 0.118 0.000 1.000 120 E CA 0.682 57.141 56.400 0.099 0.000 0.919 120 E CB 0.647 30.391 29.700 0.072 0.000 0.955 120 E HN 0.901 nan 8.360 nan 0.000 0.455 121 G N 3.321 112.188 108.800 0.112 0.000 2.199 121 G HA2 -0.298 3.666 3.960 0.007 0.000 0.254 121 G HA3 -0.298 3.666 3.960 0.007 0.000 0.254 121 G C -0.092 174.934 174.900 0.210 0.000 0.982 121 G CA 0.112 45.287 45.100 0.124 0.000 0.632 121 G HN 0.428 nan 8.290 nan 0.000 0.529 122 F N 2.025 121.998 119.950 0.039 0.000 2.388 122 F HA 0.749 5.280 4.527 0.007 0.000 0.358 122 F C 0.247 176.069 175.800 0.038 0.000 1.122 122 F CA -2.657 55.367 58.000 0.041 0.000 1.056 122 F CB 1.437 40.468 39.000 0.051 0.000 1.155 122 F HN -0.008 nan 8.300 nan 0.000 0.461 123 K N 4.904 125.180 120.400 -0.207 0.000 2.315 123 K HA 0.279 4.604 4.320 0.007 0.000 0.291 123 K C -0.336 175.922 176.600 -0.570 0.000 1.074 123 K CA 0.090 56.205 56.287 -0.286 0.000 0.936 123 K CB -0.140 32.294 32.500 -0.109 0.000 1.049 123 K HN 0.756 nan 8.250 nan 0.000 0.471 124 T N -0.492 113.796 114.554 -0.445 0.000 2.938 124 T HA 0.188 4.542 4.350 0.007 0.000 0.285 124 T C 1.161 175.758 174.700 -0.171 0.000 1.028 124 T CA -0.385 61.507 62.100 -0.346 0.000 1.005 124 T CB 1.293 69.995 68.868 -0.276 0.000 1.157 124 T HN 0.426 nan 8.240 nan 0.000 0.550 125 T N -1.246 113.242 114.554 -0.110 0.000 2.867 125 T HA 0.044 4.399 4.350 0.007 0.000 0.268 125 T C -0.160 174.375 174.700 -0.275 0.000 1.057 125 T CA 0.731 62.731 62.100 -0.167 0.000 1.136 125 T CB -0.708 68.067 68.868 -0.154 0.000 0.874 125 T HN 0.535 nan 8.240 nan 0.000 0.466 126 Y N 1.185 121.451 120.300 -0.057 0.000 2.457 126 Y HA 0.618 5.172 4.550 0.007 0.000 0.333 126 Y C 0.388 176.266 175.900 -0.036 0.000 1.119 126 Y CA -1.142 56.936 58.100 -0.035 0.000 1.143 126 Y CB 1.430 39.877 38.460 -0.022 0.000 1.230 126 Y HN 0.156 nan 8.280 nan 0.000 0.469 127 E N 0.469 120.738 120.200 0.116 0.000 2.312 127 E HA 0.303 4.657 4.350 0.007 0.000 0.267 127 E C -0.906 175.740 176.600 0.077 0.000 0.894 127 E CA -1.045 55.393 56.400 0.064 0.000 0.773 127 E CB 1.737 31.450 29.700 0.021 0.000 1.241 127 E HN 0.699 nan 8.360 nan 0.000 0.432 128 N N -0.371 118.366 118.700 0.061 0.000 2.747 128 N HA -0.186 4.558 4.740 0.007 0.000 0.249 128 N C -0.553 174.998 175.510 0.069 0.000 1.107 128 N CA 0.592 53.678 53.050 0.060 0.000 0.707 128 N CB -0.926 37.592 38.487 0.052 0.000 1.054 128 N HN 0.267 nan 8.380 nan 0.000 0.555 129 V N -0.456 119.501 119.914 0.072 0.000 2.461 129 V HA 0.527 4.651 4.120 0.007 0.000 0.275 129 V C -0.154 175.976 176.094 0.060 0.000 1.047 129 V CA -0.048 62.290 62.300 0.064 0.000 0.955 129 V CB 1.800 33.650 31.823 0.045 0.000 0.988 129 V HN 0.191 nan 8.190 nan 0.000 0.471 130 D N 5.617 126.056 120.400 0.065 0.000 2.429 130 D HA 0.359 5.003 4.640 0.007 0.000 0.255 130 D C -0.873 175.471 176.300 0.073 0.000 1.257 130 D CA -0.176 53.864 54.000 0.066 0.000 0.890 130 D CB 0.593 41.433 40.800 0.066 0.000 1.267 130 D HN 0.640 nan 8.370 nan 0.000 0.521 131 L N 1.418 122.675 121.223 0.056 0.000 2.325 131 L HA 0.680 5.024 4.340 0.007 0.000 0.278 131 L C -0.259 176.644 176.870 0.055 0.000 1.023 131 L CA -1.112 53.757 54.840 0.048 0.000 0.811 131 L CB 2.239 44.296 42.059 -0.004 0.000 1.249 131 L HN -0.020 nan 8.230 nan 0.000 0.431 132 V N 3.879 123.833 119.914 0.067 0.000 2.482 132 V HA 0.404 4.529 4.120 0.007 0.000 0.295 132 V C -0.772 175.341 176.094 0.033 0.000 1.026 132 V CA -0.463 61.883 62.300 0.076 0.000 0.856 132 V CB 2.063 33.986 31.823 0.166 0.000 1.001 132 V HN 0.418 nan 8.190 nan 0.000 0.424 133 L N 6.648 127.864 121.223 -0.011 0.000 2.325 133 L HA 0.735 5.079 4.340 0.007 0.000 0.281 133 L C -0.922 175.909 176.870 -0.065 0.000 1.004 133 L CA -0.076 54.743 54.840 -0.035 0.000 0.823 133 L CB 1.492 43.521 42.059 -0.050 0.000 1.236 133 L HN 0.532 nan 8.230 nan 0.000 0.415 134 I N 5.042 125.579 120.570 -0.054 0.000 2.354 134 I HA 0.547 4.721 4.170 0.007 0.000 0.292 134 I C -0.118 175.972 176.117 -0.045 0.000 0.989 134 I CA -0.155 61.099 61.300 -0.075 0.000 1.188 134 I CB 1.391 39.368 38.000 -0.039 0.000 1.342 134 I HN 0.664 nan 8.210 nan 0.000 0.457 135 R N 4.886 125.337 120.500 -0.083 0.000 2.740 135 R HA 0.571 4.916 4.340 0.007 0.000 0.282 135 R C -0.550 175.696 176.300 -0.090 0.000 0.969 135 R CA -0.751 55.301 56.100 -0.079 0.000 0.918 135 R CB 1.458 31.693 30.300 -0.108 0.000 1.175 135 R HN 0.378 nan 8.270 nan 0.000 0.464 136 E N 1.451 121.606 120.200 -0.075 0.000 2.392 136 E HA 0.019 4.373 4.350 0.007 0.000 0.264 136 E C -0.556 175.953 176.600 -0.153 0.000 1.024 136 E CA 0.088 56.453 56.400 -0.057 0.000 0.903 136 E CB 0.954 30.638 29.700 -0.026 0.000 0.963 136 E HN 0.686 nan 8.360 nan 0.000 0.432 137 N N 1.147 119.793 118.700 -0.090 0.000 2.257 137 N HA 0.036 4.780 4.740 0.007 0.000 0.200 137 N C 0.977 176.493 175.510 0.011 0.000 1.163 137 N CA 0.208 53.209 53.050 -0.081 0.000 0.891 137 N CB 0.519 38.993 38.487 -0.022 0.000 1.067 137 N HN 0.300 nan 8.380 nan 0.000 0.497 138 T N 1.374 115.939 114.554 0.018 0.000 2.643 138 T HA -0.058 4.296 4.350 0.007 0.000 0.256 138 T C 1.096 175.813 174.700 0.029 0.000 1.061 138 T CA 1.248 63.379 62.100 0.052 0.000 1.163 138 T CB 0.054 68.959 68.868 0.060 0.000 0.865 138 T HN 0.425 nan 8.240 nan 0.000 0.407 139 E N -0.154 120.030 120.200 -0.027 0.000 3.769 139 E HA 0.517 4.872 4.350 0.007 0.000 0.318 139 E C 1.113 177.648 176.600 -0.108 0.000 0.894 139 E CA -0.283 56.095 56.400 -0.037 0.000 1.973 139 E CB 0.014 29.696 29.700 -0.030 0.000 1.858 139 E HN 0.409 nan 8.360 nan 0.000 0.628 140 G N 1.222 109.954 108.800 -0.112 0.000 2.512 140 G HA2 -0.389 3.576 3.960 0.007 0.000 0.254 140 G HA3 -0.389 3.576 3.960 0.007 0.000 0.254 140 G C 0.600 175.444 174.900 -0.093 0.000 1.199 140 G CA 0.460 45.462 45.100 -0.164 0.000 0.941 140 G HN 0.766 nan 8.290 nan 0.000 0.569 141 E N -0.062 120.076 120.200 -0.103 0.000 2.478 141 E HA -0.001 4.353 4.350 0.007 0.000 0.198 141 E C 1.738 178.451 176.600 0.189 0.000 1.046 141 E CA 1.271 57.682 56.400 0.018 0.000 0.870 141 E CB -0.069 29.635 29.700 0.008 0.000 0.818 141 E HN 0.568 nan 8.360 nan 0.000 0.527 142 Y N 2.310 122.566 120.300 -0.074 0.000 2.220 142 Y HA -0.053 4.501 4.550 0.007 0.000 0.291 142 Y C 2.521 178.387 175.900 -0.057 0.000 1.129 142 Y CA 0.808 58.868 58.100 -0.066 0.000 1.161 142 Y CB -0.491 37.929 38.460 -0.066 0.000 0.997 142 Y HN 0.157 nan 8.280 nan 0.000 0.522 143 S N -0.236 115.534 115.700 0.117 0.000 2.679 143 S HA 0.342 4.817 4.470 0.007 0.000 0.233 143 S C 0.876 175.488 174.600 0.019 0.000 0.951 143 S CA -0.121 58.105 58.200 0.044 0.000 0.973 143 S CB -0.755 62.461 63.200 0.027 0.000 0.778 143 S HN 0.224 nan 8.310 nan 0.000 0.477 144 G N 1.023 109.838 108.800 0.025 0.000 2.476 144 G HA2 0.611 4.576 3.960 0.007 0.000 0.269 144 G HA3 0.611 4.576 3.960 0.007 0.000 0.269 144 G C -0.638 174.265 174.900 0.005 0.000 1.195 144 G CA -0.790 44.316 45.100 0.010 0.000 0.843 144 G HN 0.511 nan 8.290 nan 0.000 0.545 145 I N 0.662 121.236 120.570 0.007 0.000 2.465 145 I HA 0.309 4.483 4.170 0.007 0.000 0.291 145 I C -0.342 175.803 176.117 0.045 0.000 1.014 145 I CA -0.456 60.849 61.300 0.009 0.000 1.093 145 I CB 2.256 40.246 38.000 -0.018 0.000 1.267 145 I HN 0.443 nan 8.210 nan 0.000 0.431 146 E N 5.026 125.262 120.200 0.061 0.000 2.212 146 E HA 0.549 4.903 4.350 0.007 0.000 0.268 146 E C -1.317 175.395 176.600 0.187 0.000 0.902 146 E CA -0.750 55.713 56.400 0.105 0.000 0.779 146 E CB 2.384 32.115 29.700 0.052 0.000 1.172 146 E HN 0.688 nan 8.360 nan 0.000 0.409 147 H N -0.336 118.732 119.070 -0.004 0.000 3.017 147 H HA 0.494 5.053 4.556 0.006 0.000 0.346 147 H C -1.093 174.234 175.328 -0.002 0.000 1.286 147 H CA -1.009 55.038 56.048 -0.002 0.000 1.120 147 H CB 0.794 30.555 29.762 -0.001 0.000 1.860 147 H HN 0.294 nan 8.280 nan 0.000 0.542 148 I N 3.305 123.788 120.570 -0.145 0.000 2.337 148 I HA 0.039 4.213 4.170 0.007 0.000 0.291 148 I C 0.406 176.350 176.117 -0.287 0.000 1.046 148 I CA -0.432 60.752 61.300 -0.194 0.000 1.324 148 I CB 1.388 39.348 38.000 -0.067 0.000 1.409 148 I HN 0.528 nan 8.210 nan 0.000 0.494 149 V N 5.573 125.289 119.914 -0.330 0.000 2.326 149 V HA -0.070 4.054 4.120 0.007 0.000 0.237 149 V C 0.733 176.771 176.094 -0.093 0.000 1.044 149 V CA 0.783 62.941 62.300 -0.236 0.000 1.035 149 V CB 0.113 31.808 31.823 -0.214 0.000 0.675 149 V HN 0.885 nan 8.190 nan 0.000 0.470 150 C N -1.163 118.090 119.300 -0.078 0.000 2.531 150 C HA 0.545 5.009 4.460 0.007 0.000 0.369 150 C C -1.035 173.929 174.990 -0.043 0.000 1.258 150 C CA -1.647 57.344 59.018 -0.044 0.000 1.876 150 C CB 0.500 28.222 27.740 -0.031 0.000 2.256 150 C HN 0.257 nan 8.230 nan 0.000 0.510 151 P HA 0.030 nan 4.420 nan 0.000 0.216 151 P C 1.064 178.349 177.300 -0.026 0.000 1.150 151 P CA 2.031 65.117 63.100 -0.023 0.000 0.843 151 P CB -0.074 31.617 31.700 -0.015 0.000 0.787 152 G N -1.362 107.422 108.800 -0.027 0.000 3.936 152 G HA2 0.352 4.316 3.960 0.007 0.000 0.296 152 G HA3 0.352 4.316 3.960 0.007 0.000 0.296 152 G C -0.623 174.256 174.900 -0.034 0.000 1.121 152 G CA 0.026 45.110 45.100 -0.026 0.000 0.899 152 G HN 0.083 nan 8.290 nan 0.000 0.542 153 V N 1.054 120.939 119.914 -0.050 0.000 2.488 153 V HA 0.274 4.398 4.120 0.007 0.000 0.293 153 V C -0.318 175.721 176.094 -0.092 0.000 1.027 153 V CA -0.762 61.501 62.300 -0.061 0.000 0.862 153 V CB 1.844 33.630 31.823 -0.061 0.000 1.008 153 V HN 0.018 nan 8.190 nan 0.000 0.428 154 V N 4.738 124.607 119.914 -0.075 0.000 2.465 154 V HA 0.410 4.534 4.120 0.007 0.000 0.279 154 V C 0.117 176.159 176.094 -0.087 0.000 1.045 154 V CA -0.269 61.978 62.300 -0.088 0.000 0.938 154 V CB 1.476 33.272 31.823 -0.046 0.000 0.986 154 V HN 0.942 nan 8.190 nan 0.000 0.467 155 Q N 2.867 122.589 119.800 -0.131 0.000 2.274 155 Q HA 0.541 4.885 4.340 0.007 0.000 0.260 155 Q C -0.819 175.212 176.000 0.052 0.000 0.974 155 Q CA -0.400 55.376 55.803 -0.045 0.000 0.876 155 Q CB 1.776 30.478 28.738 -0.060 0.000 1.297 155 Q HN 0.774 nan 8.270 nan 0.000 0.446 156 S N 3.492 119.221 115.700 0.049 0.000 2.501 156 S HA 0.617 5.091 4.470 0.007 0.000 0.301 156 S C -0.618 174.013 174.600 0.051 0.000 1.096 156 S CA -0.597 57.634 58.200 0.052 0.000 1.063 156 S CB 0.854 64.066 63.200 0.020 0.000 1.042 156 S HN 0.547 nan 8.310 nan 0.000 0.494 157 I N 2.649 123.245 120.570 0.043 0.000 2.447 157 I HA 0.458 4.632 4.170 0.007 0.000 0.287 157 I C -0.499 175.619 176.117 0.002 0.000 1.023 157 I CA -0.530 60.783 61.300 0.022 0.000 1.083 157 I CB 1.745 39.754 38.000 0.015 0.000 1.245 157 I HN 0.330 nan 8.210 nan 0.000 0.434 158 K N 5.506 125.900 120.400 -0.009 0.000 2.371 158 K HA 0.707 5.031 4.320 0.007 0.000 0.251 158 K C -1.586 174.998 176.600 -0.027 0.000 0.934 158 K CA -0.834 55.438 56.287 -0.025 0.000 0.798 158 K CB 2.993 35.465 32.500 -0.046 0.000 1.204 158 K HN 0.259 nan 8.250 nan 0.000 0.427 159 L N 3.068 124.273 121.223 -0.031 0.000 2.346 159 L HA 0.588 4.933 4.340 0.007 0.000 0.274 159 L C -1.134 175.717 176.870 -0.032 0.000 1.007 159 L CA -0.600 54.226 54.840 -0.023 0.000 0.818 159 L CB 1.668 43.718 42.059 -0.014 0.000 1.284 159 L HN 0.620 nan 8.230 nan 0.000 0.424 160 I N 2.272 122.832 120.570 -0.017 0.000 2.533 160 I HA 0.533 4.707 4.170 0.007 0.000 0.290 160 I C -0.862 175.269 176.117 0.023 0.000 1.056 160 I CA -0.166 61.131 61.300 -0.004 0.000 1.057 160 I CB 2.174 40.168 38.000 -0.010 0.000 1.240 160 I HN 0.748 nan 8.210 nan 0.000 0.423 161 T N 2.872 117.447 114.554 0.036 0.000 2.887 161 T HA 0.388 4.742 4.350 0.007 0.000 0.288 161 T C 0.871 175.602 174.700 0.051 0.000 1.021 161 T CA -0.760 61.361 62.100 0.036 0.000 1.000 161 T CB 2.111 70.992 68.868 0.021 0.000 1.034 161 T HN 0.805 nan 8.240 nan 0.000 0.467 162 R N 1.130 121.653 120.500 0.038 0.000 2.083 162 R HA -0.163 4.181 4.340 0.007 0.000 0.237 162 R C 1.140 177.450 176.300 0.018 0.000 1.137 162 R CA 2.254 58.371 56.100 0.029 0.000 0.951 162 R CB -0.696 29.614 30.300 0.017 0.000 0.851 162 R HN 0.716 nan 8.270 nan 0.000 0.434 163 D N 0.541 120.948 120.400 0.012 0.000 2.092 163 D HA -0.171 4.473 4.640 0.007 0.000 0.193 163 D C 1.846 178.140 176.300 -0.009 0.000 0.994 163 D CA 1.994 55.994 54.000 -0.001 0.000 0.828 163 D CB -0.469 40.330 40.800 -0.002 0.000 0.963 163 D HN 0.477 nan 8.370 nan 0.000 0.450 164 A N 0.234 123.058 122.820 0.007 0.000 1.969 164 A HA -0.110 4.215 4.320 0.007 0.000 0.218 164 A C 2.411 180.019 177.584 0.040 0.000 1.169 164 A CA 1.647 53.689 52.037 0.008 0.000 0.635 164 A CB -0.358 18.661 19.000 0.031 0.000 0.810 164 A HN 0.146 nan 8.150 nan 0.000 0.445 165 S N -0.712 115.033 115.700 0.076 0.000 2.371 165 S HA -0.080 4.394 4.470 0.007 0.000 0.224 165 S C 1.227 175.808 174.600 -0.031 0.000 1.029 165 S CA 0.708 58.973 58.200 0.107 0.000 0.978 165 S CB -0.152 63.136 63.200 0.147 0.000 0.833 165 S HN 0.735 nan 8.310 nan 0.000 0.466 166 E N 1.137 121.317 120.200 -0.034 0.000 1.999 166 E HA 0.185 4.539 4.350 0.007 0.000 0.296 166 E C 0.615 177.203 176.600 -0.021 0.000 1.187 166 E CA 0.042 56.427 56.400 -0.024 0.000 1.229 166 E CB 0.023 29.720 29.700 -0.006 0.000 1.131 166 E HN 0.262 nan 8.360 nan 0.000 0.478 167 R N 1.027 121.516 120.500 -0.018 0.000 2.380 167 R HA -0.103 4.242 4.340 0.007 0.000 0.030 167 R C 1.470 177.801 176.300 0.052 0.000 0.818 167 R CA 0.896 56.936 56.100 -0.100 0.000 3.287 167 R CB -0.454 29.655 30.300 -0.318 0.000 0.949 167 R HN 0.237 nan 8.270 nan 0.000 0.552 168 V N 0.561 120.553 119.914 0.130 0.000 2.515 168 V HA -0.011 4.113 4.120 0.007 0.000 0.250 168 V C 2.106 178.285 176.094 0.141 0.000 1.058 168 V CA 1.766 64.203 62.300 0.229 0.000 1.064 168 V CB -0.570 31.379 31.823 0.209 0.000 0.675 168 V HN 0.281 nan 8.190 nan 0.000 0.461 169 I N -0.408 120.178 120.570 0.028 0.000 2.333 169 I HA -0.086 4.089 4.170 0.007 0.000 0.246 169 I C 3.018 179.137 176.117 0.003 0.000 1.106 169 I CA 1.130 62.373 61.300 -0.094 0.000 1.411 169 I CB -0.388 37.483 38.000 -0.214 0.000 1.082 169 I HN 0.144 nan 8.210 nan 0.000 0.420 170 R N 0.158 120.732 120.500 0.124 0.000 2.094 170 R HA -0.260 4.084 4.340 0.007 0.000 0.239 170 R C 2.429 178.815 176.300 0.145 0.000 1.137 170 R CA 2.189 58.397 56.100 0.180 0.000 0.943 170 R CB -0.788 29.641 30.300 0.214 0.000 0.850 170 R HN 0.333 nan 8.270 nan 0.000 0.433 171 Y N 0.963 121.327 120.300 0.105 0.000 2.256 171 Y HA -0.245 4.309 4.550 0.007 0.000 0.288 171 Y C 2.208 178.148 175.900 0.067 0.000 1.155 171 Y CA 1.423 59.603 58.100 0.132 0.000 1.203 171 Y CB -0.176 38.399 38.460 0.191 0.000 0.980 171 Y HN 0.117 nan 8.280 nan 0.000 0.530 172 A N -0.529 122.330 122.820 0.065 0.000 1.930 172 A HA -0.117 4.208 4.320 0.007 0.000 0.217 172 A C 2.068 179.549 177.584 -0.173 0.000 1.175 172 A CA 1.379 53.372 52.037 -0.072 0.000 0.627 172 A CB -1.263 17.623 19.000 -0.190 0.000 0.815 172 A HN 0.537 nan 8.150 nan 0.000 0.443 173 F N 0.379 120.204 119.950 -0.209 0.000 2.051 173 F HA -0.162 4.369 4.527 0.006 0.000 0.296 173 F C 2.559 178.192 175.800 -0.278 0.000 1.122 173 F CA 1.603 59.375 58.000 -0.381 0.000 1.201 173 F CB -0.239 38.171 39.000 -0.983 0.000 0.978 173 F HN 0.240 nan 8.300 nan 0.000 0.472 174 E N -1.014 119.146 120.200 -0.067 0.000 2.267 174 E HA -0.274 4.081 4.350 0.007 0.000 0.197 174 E C 1.661 178.216 176.600 -0.074 0.000 0.998 174 E CA 1.272 57.665 56.400 -0.011 0.000 0.830 174 E CB -0.345 29.371 29.700 0.026 0.000 0.751 174 E HN 0.574 nan 8.360 nan 0.000 0.491 175 Y N 0.529 120.657 120.300 -0.286 0.000 2.448 175 Y HA 0.084 4.638 4.550 0.007 0.000 0.289 175 Y C 2.241 178.084 175.900 -0.096 0.000 1.114 175 Y CA 0.781 58.728 58.100 -0.256 0.000 1.235 175 Y CB 0.119 38.361 38.460 -0.365 0.000 1.045 175 Y HN -0.024 nan 8.280 nan 0.000 0.554 176 A N 0.879 123.714 122.820 0.024 0.000 1.872 176 A HA -0.133 4.191 4.320 0.007 0.000 0.214 176 A C 2.305 179.873 177.584 -0.027 0.000 1.187 176 A CA 1.504 53.547 52.037 0.010 0.000 0.614 176 A CB -0.749 18.286 19.000 0.059 0.000 0.826 176 A HN 0.501 nan 8.150 nan 0.000 0.442 177 R N 0.018 120.523 120.500 0.010 0.000 2.094 177 R HA -0.158 4.186 4.340 0.007 0.000 0.239 177 R C 2.130 178.404 176.300 -0.044 0.000 1.137 177 R CA 1.817 57.926 56.100 0.016 0.000 0.943 177 R CB -0.537 29.806 30.300 0.073 0.000 0.850 177 R HN 0.379 nan 8.270 nan 0.000 0.433 178 A N 1.219 123.980 122.820 -0.098 0.000 2.125 178 A HA -0.065 4.260 4.320 0.007 0.000 0.219 178 A C 1.892 179.353 177.584 -0.205 0.000 1.156 178 A CA 1.424 53.376 52.037 -0.142 0.000 0.671 178 A CB -0.501 18.404 19.000 -0.159 0.000 0.794 178 A HN 0.665 nan 8.150 nan 0.000 0.459 179 I N -5.833 114.587 120.570 -0.251 0.000 4.050 179 I HA 0.522 4.696 4.170 0.007 0.000 0.327 179 I C 0.856 176.912 176.117 -0.102 0.000 1.473 179 I CA 0.136 61.310 61.300 -0.210 0.000 1.124 179 I CB -0.057 37.756 38.000 -0.312 0.000 1.129 179 I HN 0.221 nan 8.210 nan 0.000 0.428 180 G N 2.404 111.162 108.800 -0.070 0.000 2.353 180 G HA2 -0.261 3.703 3.960 0.007 0.000 0.294 180 G HA3 -0.261 3.703 3.960 0.007 0.000 0.294 180 G C -0.248 174.646 174.900 -0.009 0.000 1.077 180 G CA -0.158 44.926 45.100 -0.027 0.000 1.098 180 G HN 0.596 nan 8.290 nan 0.000 0.511 181 R N 0.166 120.666 120.500 0.000 0.000 2.561 181 R HA 0.491 4.836 4.340 0.007 0.000 0.297 181 R C -1.490 174.834 176.300 0.040 0.000 0.969 181 R CA -1.955 54.159 56.100 0.022 0.000 0.879 181 R CB 2.031 32.351 30.300 0.032 0.000 1.178 181 R HN 0.112 nan 8.270 nan 0.000 0.445 182 P HA -0.085 nan 4.420 nan 0.000 0.215 182 P C -0.568 176.775 177.300 0.071 0.000 1.157 182 P CA 1.127 64.256 63.100 0.049 0.000 0.859 182 P CB 0.343 32.063 31.700 0.033 0.000 0.786 183 R N 0.158 120.695 120.500 0.062 0.000 2.407 183 R HA 0.505 4.849 4.340 0.007 0.000 0.303 183 R C -0.579 175.762 176.300 0.068 0.000 0.981 183 R CA -0.885 55.258 56.100 0.071 0.000 0.905 183 R CB 1.718 32.045 30.300 0.045 0.000 1.099 183 R HN -0.086 nan 8.270 nan 0.000 0.459 184 V N 2.431 122.384 119.914 0.065 0.000 2.417 184 V HA 0.559 4.683 4.120 0.007 0.000 0.291 184 V C -0.360 175.729 176.094 -0.008 0.000 1.024 184 V CA -0.647 61.631 62.300 -0.036 0.000 0.861 184 V CB 1.072 32.719 31.823 -0.294 0.000 0.985 184 V HN 0.692 nan 8.190 nan 0.000 0.436 185 I N 6.235 126.821 120.570 0.026 0.000 2.312 185 I HA 0.362 4.536 4.170 0.007 0.000 0.290 185 I C -0.121 176.038 176.117 0.070 0.000 1.008 185 I CA -0.765 60.580 61.300 0.076 0.000 1.226 185 I CB 1.771 39.860 38.000 0.149 0.000 1.371 185 I HN 0.420 nan 8.210 nan 0.000 0.468 186 V N 7.830 127.798 119.914 0.090 0.000 2.455 186 V HA 0.155 4.279 4.120 0.007 0.000 0.273 186 V C 0.294 176.535 176.094 0.245 0.000 1.045 186 V CA -0.355 62.047 62.300 0.170 0.000 0.976 186 V CB 1.492 33.407 31.823 0.154 0.000 0.993 186 V HN 0.375 nan 8.190 nan 0.000 0.475 187 V N 6.705 126.749 119.914 0.216 0.000 2.439 187 V HA 0.580 4.704 4.120 0.007 0.000 0.282 187 V C -0.164 176.023 176.094 0.155 0.000 1.039 187 V CA -0.305 62.067 62.300 0.121 0.000 0.913 187 V CB 1.203 33.019 31.823 -0.012 0.000 0.983 187 V HN 1.192 nan 8.190 nan 0.000 0.460 188 H N 2.886 121.912 119.070 -0.073 0.000 2.960 188 H HA 0.761 5.320 4.556 0.006 0.000 0.323 188 H C -1.086 174.126 175.328 -0.193 0.000 1.326 188 H CA -1.139 54.871 56.048 -0.064 0.000 1.124 188 H CB 1.509 31.321 29.762 0.083 0.000 1.853 188 H HN 0.333 nan 8.280 nan 0.000 0.536 189 K N 0.314 120.634 120.400 -0.134 0.000 2.185 189 K HA 0.303 4.628 4.320 0.007 0.000 0.240 189 K C -0.111 176.502 176.600 0.021 0.000 0.983 189 K CA -0.868 55.319 56.287 -0.166 0.000 0.873 189 K CB 1.893 34.361 32.500 -0.052 0.000 1.118 189 K HN 0.737 nan 8.250 nan 0.000 0.441 190 S N 1.050 116.741 115.700 -0.015 0.000 3.712 190 S HA -0.132 4.342 4.470 0.007 0.000 0.442 190 S C 1.402 176.079 174.600 0.129 0.000 1.086 190 S CA 1.012 59.240 58.200 0.046 0.000 1.356 190 S CB -0.535 62.678 63.200 0.022 0.000 0.876 190 S HN 0.629 nan 8.310 nan 0.000 0.547 191 T N 4.379 119.061 114.554 0.214 0.000 2.849 191 T HA -0.136 4.219 4.350 0.007 0.000 0.270 191 T C 1.461 176.219 174.700 0.096 0.000 1.066 191 T CA 1.648 63.856 62.100 0.179 0.000 1.130 191 T CB -0.213 68.739 68.868 0.141 0.000 0.864 191 T HN 0.656 nan 8.240 nan 0.000 0.481 192 I N 0.082 120.698 120.570 0.077 0.000 3.228 192 I HA 0.208 4.382 4.170 0.007 0.000 0.279 192 I C 2.023 178.167 176.117 0.045 0.000 1.221 192 I CA 0.781 62.112 61.300 0.052 0.000 1.458 192 I CB -0.023 38.002 38.000 0.042 0.000 1.105 192 I HN 0.156 nan 8.210 nan 0.000 0.445 193 Q N 1.410 121.239 119.800 0.048 0.000 2.319 193 Q HA 0.218 4.562 4.340 0.007 0.000 0.202 193 Q C -0.381 175.646 176.000 0.045 0.000 0.896 193 Q CA 0.180 56.006 55.803 0.039 0.000 0.942 193 Q CB 0.499 29.256 28.738 0.032 0.000 1.083 193 Q HN 0.420 nan 8.270 nan 0.000 0.510 194 R N 1.116 121.651 120.500 0.059 0.000 2.539 194 R HA 0.220 4.565 4.340 0.007 0.000 0.295 194 R C 0.820 177.160 176.300 0.066 0.000 1.138 194 R CA -0.224 55.913 56.100 0.062 0.000 0.936 194 R CB -0.004 30.341 30.300 0.075 0.000 1.182 194 R HN 0.039 nan 8.270 nan 0.000 0.459 195 L N -0.628 120.625 121.223 0.050 0.000 2.622 195 L HA 0.240 4.584 4.340 0.007 0.000 0.233 195 L C 1.225 178.128 176.870 0.054 0.000 1.156 195 L CA 1.119 55.988 54.840 0.048 0.000 0.866 195 L CB -0.091 41.989 42.059 0.036 0.000 0.980 195 L HN 0.571 nan 8.230 nan 0.000 0.448 196 A N 0.342 123.195 122.820 0.056 0.000 1.930 196 A HA -0.093 4.231 4.320 0.007 0.000 0.215 196 A C 1.897 179.536 177.584 0.092 0.000 1.176 196 A CA 1.211 53.281 52.037 0.056 0.000 0.632 196 A CB -0.256 18.759 19.000 0.026 0.000 0.819 196 A HN 0.491 nan 8.150 nan 0.000 0.445 197 D N -0.218 120.249 120.400 0.111 0.000 2.194 197 D HA -0.049 4.596 4.640 0.007 0.000 0.204 197 D C 2.047 178.423 176.300 0.126 0.000 0.964 197 D CA 1.176 55.273 54.000 0.163 0.000 0.846 197 D CB -0.334 40.605 40.800 0.232 0.000 0.962 197 D HN 0.439 nan 8.370 nan 0.000 0.490 198 G N 1.716 110.566 108.800 0.084 0.000 2.450 198 G HA2 -0.236 3.728 3.960 0.007 0.000 0.220 198 G HA3 -0.236 3.728 3.960 0.007 0.000 0.220 198 G C 1.680 176.611 174.900 0.052 0.000 1.130 198 G CA 0.382 45.508 45.100 0.044 0.000 0.760 198 G HN 0.289 nan 8.290 nan 0.000 0.557 199 L N -1.551 119.723 121.223 0.085 0.000 2.131 199 L HA 0.259 4.604 4.340 0.007 0.000 0.206 199 L C 2.478 179.413 176.870 0.107 0.000 1.087 199 L CA 0.895 55.782 54.840 0.080 0.000 0.767 199 L CB -0.188 41.918 42.059 0.080 0.000 0.917 199 L HN 0.168 nan 8.230 nan 0.000 0.441 200 F N -0.151 119.796 119.950 -0.004 0.000 2.146 200 F HA -0.162 4.369 4.527 0.006 0.000 0.298 200 F C 2.107 177.896 175.800 -0.018 0.000 1.096 200 F CA 1.847 59.846 58.000 -0.001 0.000 1.275 200 F CB -0.237 38.774 39.000 0.018 0.000 1.008 200 F HN -0.151 nan 8.300 nan 0.000 0.480 201 V N 0.572 120.523 119.914 0.062 0.000 2.358 201 V HA -0.299 3.825 4.120 0.007 0.000 0.246 201 V C 2.120 178.171 176.094 -0.072 0.000 1.047 201 V CA 2.002 64.261 62.300 -0.068 0.000 1.035 201 V CB -0.788 30.935 31.823 -0.166 0.000 0.658 201 V HN 0.325 nan 8.190 nan 0.000 0.452 202 N N 0.170 118.846 118.700 -0.040 0.000 2.120 202 N HA -0.126 4.618 4.740 0.007 0.000 0.188 202 N C 1.729 177.217 175.510 -0.037 0.000 1.024 202 N CA 1.219 54.253 53.050 -0.027 0.000 0.852 202 N CB -0.564 37.919 38.487 -0.008 0.000 1.003 202 N HN 0.326 nan 8.380 nan 0.000 0.424 203 V N 1.227 121.099 119.914 -0.070 0.000 2.490 203 V HA -0.159 3.965 4.120 0.007 0.000 0.250 203 V C 2.247 178.295 176.094 -0.076 0.000 1.061 203 V CA 1.676 63.927 62.300 -0.082 0.000 1.064 203 V CB -0.803 30.940 31.823 -0.132 0.000 0.670 203 V HN 0.307 nan 8.190 nan 0.000 0.461 204 A N -0.482 122.261 122.820 -0.129 0.000 1.930 204 A HA -0.186 4.139 4.320 0.007 0.000 0.217 204 A C 2.263 179.903 177.584 0.094 0.000 1.175 204 A CA 1.586 53.603 52.037 -0.032 0.000 0.627 204 A CB -0.336 18.590 19.000 -0.124 0.000 0.815 204 A HN 0.527 nan 8.150 nan 0.000 0.443 205 K N -0.759 119.662 120.400 0.035 0.000 2.217 205 K HA -0.102 4.222 4.320 0.007 0.000 0.202 205 K C 1.917 178.537 176.600 0.034 0.000 1.051 205 K CA 1.301 57.614 56.287 0.044 0.000 0.952 205 K CB 0.001 32.511 32.500 0.017 0.000 0.736 205 K HN 0.447 nan 8.250 nan 0.000 0.453 206 E N 0.981 121.196 120.200 0.026 0.000 2.152 206 E HA -0.037 4.317 4.350 0.007 0.000 0.192 206 E C 1.528 178.143 176.600 0.026 0.000 0.983 206 E CA 0.743 57.154 56.400 0.017 0.000 0.818 206 E CB 0.134 29.840 29.700 0.011 0.000 0.758 206 E HN 0.176 nan 8.360 nan 0.000 0.467 207 L N -0.387 120.875 121.223 0.066 0.000 2.446 207 L HA 0.059 4.403 4.340 0.007 0.000 0.219 207 L C 2.290 179.135 176.870 -0.042 0.000 1.116 207 L CA 0.428 55.324 54.840 0.094 0.000 0.844 207 L CB -0.215 41.984 42.059 0.235 0.000 0.970 207 L HN 0.108 nan 8.230 nan 0.000 0.457 208 S N 1.109 116.782 115.700 -0.046 0.000 2.400 208 S HA -0.211 4.263 4.470 0.007 0.000 0.232 208 S C 2.004 176.527 174.600 -0.128 0.000 1.025 208 S CA 1.746 59.869 58.200 -0.128 0.000 0.993 208 S CB -0.022 63.197 63.200 0.032 0.000 0.808 208 S HN 0.548 nan 8.310 nan 0.000 0.478 209 K N 0.272 120.624 120.400 -0.080 0.000 2.305 209 K HA 0.066 4.390 4.320 0.007 0.000 0.199 209 K C 1.188 177.705 176.600 -0.139 0.000 1.047 209 K CA 1.006 57.243 56.287 -0.084 0.000 0.976 209 K CB -0.234 32.232 32.500 -0.057 0.000 0.765 209 K HN 0.421 nan 8.250 nan 0.000 0.474 210 E N 0.243 120.326 120.200 -0.195 0.000 2.489 210 E HA -0.007 4.347 4.350 0.007 0.000 0.193 210 E C -0.752 175.398 176.600 -0.750 0.000 1.057 210 E CA 0.180 56.332 56.400 -0.414 0.000 0.866 210 E CB 0.044 29.471 29.700 -0.456 0.000 0.916 210 E HN 0.352 nan 8.360 nan 0.000 0.500 211 Y N -0.652 119.471 120.300 -0.296 0.000 2.544 211 Y HA 0.233 4.787 4.550 0.007 0.000 0.347 211 Y C -2.148 173.626 175.900 -0.210 0.000 1.089 211 Y CA -2.136 55.789 58.100 -0.292 0.000 1.230 211 Y CB 1.228 39.372 38.460 -0.527 0.000 1.101 211 Y HN 0.018 nan 8.280 nan 0.000 0.641 212 P HA -0.091 nan 4.420 nan 0.000 0.222 212 P C 1.026 178.330 177.300 0.006 0.000 1.153 212 P CA 1.280 64.363 63.100 -0.029 0.000 0.798 212 P CB 0.399 32.073 31.700 -0.043 0.000 0.796 213 D N -1.344 119.070 120.400 0.024 0.000 2.348 213 D HA -0.058 4.586 4.640 0.007 0.000 0.216 213 D C 0.317 176.656 176.300 0.064 0.000 0.970 213 D CA 0.709 54.733 54.000 0.040 0.000 0.889 213 D CB -0.165 40.662 40.800 0.044 0.000 0.912 213 D HN 0.105 nan 8.370 nan 0.000 0.524 214 L N 0.966 122.239 121.223 0.084 0.000 2.329 214 L HA 0.322 4.666 4.340 0.007 0.000 0.279 214 L C -0.091 176.855 176.870 0.127 0.000 1.014 214 L CA -0.674 54.244 54.840 0.130 0.000 0.814 214 L CB 1.921 44.114 42.059 0.223 0.000 1.257 214 L HN -0.255 nan 8.230 nan 0.000 0.424 215 T N 3.947 118.579 114.554 0.129 0.000 2.743 215 T HA 0.412 4.766 4.350 0.007 0.000 0.293 215 T C -0.229 174.570 174.700 0.165 0.000 0.945 215 T CA -0.302 61.867 62.100 0.115 0.000 1.030 215 T CB 0.748 69.659 68.868 0.073 0.000 0.912 215 T HN 0.302 nan 8.240 nan 0.000 0.483 216 L N 4.601 125.933 121.223 0.182 0.000 2.260 216 L HA 0.411 4.755 4.340 0.007 0.000 0.289 216 L C -0.084 176.854 176.870 0.113 0.000 1.057 216 L CA 0.040 54.995 54.840 0.192 0.000 0.811 216 L CB 0.148 42.361 42.059 0.257 0.000 1.184 216 L HN 0.588 nan 8.230 nan 0.000 0.429 217 E N 2.531 122.787 120.200 0.093 0.000 2.221 217 E HA 0.579 4.933 4.350 0.007 0.000 0.268 217 E C -0.660 175.997 176.600 0.096 0.000 0.933 217 E CA -0.795 55.654 56.400 0.081 0.000 0.809 217 E CB 1.568 31.308 29.700 0.067 0.000 1.190 217 E HN 0.655 nan 8.360 nan 0.000 0.406 218 T N -0.888 113.730 114.554 0.108 0.000 2.888 218 T HA 0.577 4.931 4.350 0.007 0.000 0.284 218 T C -0.389 174.428 174.700 0.196 0.000 1.017 218 T CA -0.838 61.361 62.100 0.165 0.000 1.022 218 T CB 1.811 70.760 68.868 0.134 0.000 1.013 218 T HN 0.484 nan 8.240 nan 0.000 0.465 219 E N 1.704 122.040 120.200 0.226 0.000 2.308 219 E HA 0.443 4.798 4.350 0.007 0.000 0.275 219 E C -0.875 175.648 176.600 -0.128 0.000 0.890 219 E CA -0.823 55.631 56.400 0.089 0.000 0.754 219 E CB 1.875 31.632 29.700 0.094 0.000 1.207 219 E HN 0.665 nan 8.360 nan 0.000 0.426 220 L N 5.304 126.389 121.223 -0.229 0.000 2.453 220 L HA 0.115 4.459 4.340 0.007 0.000 0.272 220 L C 1.777 178.467 176.870 -0.300 0.000 1.182 220 L CA 0.314 54.909 54.840 -0.407 0.000 0.858 220 L CB 0.481 42.391 42.059 -0.249 0.000 1.120 220 L HN 0.814 nan 8.230 nan 0.000 0.474 221 I N 1.638 121.975 120.570 -0.388 0.000 2.264 221 I HA -0.303 3.872 4.170 0.007 0.000 0.248 221 I C 1.534 177.512 176.117 -0.232 0.000 1.111 221 I CA 1.590 62.686 61.300 -0.340 0.000 1.382 221 I CB 0.160 37.837 38.000 -0.539 0.000 1.060 221 I HN 0.782 nan 8.210 nan 0.000 0.418 222 D N 1.074 121.351 120.400 -0.204 0.000 2.116 222 D HA -0.221 4.423 4.640 0.007 0.000 0.193 222 D C 1.857 178.101 176.300 -0.094 0.000 0.998 222 D CA 1.436 55.358 54.000 -0.130 0.000 0.836 222 D CB -0.440 40.297 40.800 -0.105 0.000 0.951 222 D HN 0.396 nan 8.370 nan 0.000 0.449 223 N N 0.022 118.671 118.700 -0.085 0.000 2.171 223 N HA -0.043 4.701 4.740 0.007 0.000 0.184 223 N C 1.835 177.338 175.510 -0.011 0.000 1.021 223 N CA 0.694 53.723 53.050 -0.034 0.000 0.854 223 N CB -0.407 38.070 38.487 -0.017 0.000 0.994 223 N HN 0.034 nan 8.380 nan 0.000 0.426 224 S N 0.848 116.524 115.700 -0.039 0.000 2.365 224 S HA -0.136 4.338 4.470 0.007 0.000 0.225 224 S C 2.231 176.757 174.600 -0.123 0.000 1.039 224 S CA 1.492 59.655 58.200 -0.062 0.000 1.033 224 S CB -0.543 62.576 63.200 -0.135 0.000 0.887 224 S HN 0.393 nan 8.310 nan 0.000 0.447 225 V N 0.836 120.678 119.914 -0.121 0.000 2.548 225 V HA 0.031 4.156 4.120 0.007 0.000 0.249 225 V C 1.791 177.845 176.094 -0.067 0.000 1.055 225 V CA 1.258 63.488 62.300 -0.116 0.000 1.065 225 V CB -0.608 31.148 31.823 -0.111 0.000 0.681 225 V HN 0.492 nan 8.190 nan 0.000 0.462 226 L N -0.305 120.896 121.223 -0.037 0.000 2.056 226 L HA -0.118 4.226 4.340 0.007 0.000 0.207 226 L C 2.809 179.695 176.870 0.027 0.000 1.078 226 L CA 2.222 57.059 54.840 -0.005 0.000 0.749 226 L CB -0.344 41.714 42.059 -0.002 0.000 0.901 226 L HN 0.388 nan 8.230 nan 0.000 0.433 227 K N -0.796 119.640 120.400 0.060 0.000 1.991 227 K HA -0.119 4.205 4.320 0.007 0.000 0.207 227 K C 1.903 178.596 176.600 0.155 0.000 1.045 227 K CA 1.339 57.711 56.287 0.142 0.000 0.937 227 K CB -0.279 32.382 32.500 0.269 0.000 0.720 227 K HN 0.153 nan 8.250 nan 0.000 0.438 228 V N 1.537 121.492 119.914 0.068 0.000 2.380 228 V HA -0.223 3.901 4.120 0.007 0.000 0.251 228 V C 2.274 178.349 176.094 -0.032 0.000 1.063 228 V CA 1.565 63.837 62.300 -0.047 0.000 1.055 228 V CB -0.444 31.192 31.823 -0.312 0.000 0.657 228 V HN 0.105 nan 8.190 nan 0.000 0.455 229 V N 0.657 120.550 119.914 -0.035 0.000 2.591 229 V HA -0.161 3.963 4.120 0.007 0.000 0.249 229 V C 2.675 178.834 176.094 0.108 0.000 1.053 229 V CA 2.111 64.398 62.300 -0.021 0.000 1.068 229 V CB -0.718 31.089 31.823 -0.026 0.000 0.689 229 V HN 0.821 nan 8.190 nan 0.000 0.462 230 T N -1.559 113.051 114.554 0.092 0.000 2.857 230 T HA -0.066 4.288 4.350 0.007 0.000 0.266 230 T C 0.979 175.750 174.700 0.118 0.000 1.048 230 T CA 1.362 63.524 62.100 0.104 0.000 1.139 230 T CB -0.170 68.740 68.868 0.069 0.000 0.874 230 T HN 0.421 nan 8.240 nan 0.000 0.455 231 N N 1.152 119.925 118.700 0.121 0.000 2.751 231 N HA 0.335 5.079 4.740 0.007 0.000 0.238 231 N C -2.808 172.790 175.510 0.146 0.000 1.351 231 N CA -1.791 51.332 53.050 0.121 0.000 0.751 231 N CB 1.510 40.049 38.487 0.088 0.000 1.342 231 N HN -0.144 nan 8.380 nan 0.000 0.540 232 P HA -0.138 nan 4.420 nan 0.000 0.218 232 P C 1.215 178.608 177.300 0.156 0.000 1.148 232 P CA 1.224 64.397 63.100 0.122 0.000 0.822 232 P CB 0.207 31.948 31.700 0.069 0.000 0.784 233 S N -0.311 115.459 115.700 0.117 0.000 2.419 233 S HA -0.094 4.380 4.470 0.007 0.000 0.233 233 S C 2.011 176.656 174.600 0.075 0.000 1.016 233 S CA 0.973 59.226 58.200 0.089 0.000 0.974 233 S CB -1.385 61.853 63.200 0.062 0.000 0.786 233 S HN 0.133 nan 8.310 nan 0.000 0.492 234 A N -0.193 122.669 122.820 0.069 0.000 2.225 234 A HA 0.111 4.435 4.320 0.007 0.000 0.215 234 A C 1.276 178.739 177.584 -0.203 0.000 1.164 234 A CA 0.783 52.782 52.037 -0.064 0.000 0.710 234 A CB -0.731 18.207 19.000 -0.103 0.000 0.780 234 A HN 0.701 nan 8.150 nan 0.000 0.473 235 Y N -1.338 118.970 120.300 0.014 0.000 2.557 235 Y HA 0.073 4.627 4.550 0.007 0.000 0.247 235 Y C 2.261 178.172 175.900 0.020 0.000 1.164 235 Y CA 0.539 58.647 58.100 0.014 0.000 1.218 235 Y CB 0.239 38.702 38.460 0.006 0.000 1.210 235 Y HN 0.360 nan 8.280 nan 0.000 0.529 236 T N -2.774 111.854 114.554 0.124 0.000 3.160 236 T HA -0.097 4.258 4.350 0.007 0.000 0.257 236 T C 0.841 175.580 174.700 0.064 0.000 1.147 236 T CA 0.971 63.127 62.100 0.092 0.000 1.064 236 T CB -0.227 68.684 68.868 0.072 0.000 0.949 236 T HN 0.379 nan 8.240 nan 0.000 0.526 237 D N 0.563 120.991 120.400 0.047 0.000 2.424 237 D HA 0.448 5.093 4.640 0.007 0.000 0.220 237 D C 0.292 176.619 176.300 0.045 0.000 1.150 237 D CA -0.437 53.583 54.000 0.033 0.000 0.831 237 D CB 0.178 40.983 40.800 0.008 0.000 0.981 237 D HN 0.540 nan 8.370 nan 0.000 0.500 238 A N -0.188 122.679 122.820 0.079 0.000 2.515 238 A HA 0.620 4.944 4.320 0.007 0.000 0.296 238 A C -1.275 176.378 177.584 0.114 0.000 1.094 238 A CA -0.736 51.359 52.037 0.097 0.000 0.718 238 A CB 2.355 21.429 19.000 0.124 0.000 1.307 238 A HN 0.022 nan 8.150 nan 0.000 0.408 239 V N 1.806 121.776 119.914 0.094 0.000 2.378 239 V HA 0.424 4.548 4.120 0.007 0.000 0.288 239 V C 0.008 176.133 176.094 0.050 0.000 1.016 239 V CA -0.360 61.993 62.300 0.088 0.000 0.840 239 V CB 1.604 33.487 31.823 0.100 0.000 0.994 239 V HN 0.893 nan 8.190 nan 0.000 0.431 240 S N 4.454 120.184 115.700 0.051 0.000 2.513 240 S HA 0.608 5.082 4.470 0.007 0.000 0.276 240 S C -0.146 174.464 174.600 0.017 0.000 1.254 240 S CA -0.571 57.649 58.200 0.033 0.000 1.053 240 S CB 1.438 64.644 63.200 0.010 0.000 0.958 240 S HN 0.630 nan 8.310 nan 0.000 0.491 241 V N 0.427 120.363 119.914 0.036 0.000 2.667 241 V HA 0.902 5.026 4.120 0.007 0.000 0.308 241 V C 0.102 176.305 176.094 0.181 0.000 1.048 241 V CA -1.157 61.200 62.300 0.095 0.000 0.928 241 V CB 0.530 32.418 31.823 0.108 0.000 1.004 241 V HN 1.118 nan 8.190 nan 0.000 0.444 242 C N 1.251 120.632 119.300 0.134 0.000 3.241 242 C HA 0.877 5.341 4.460 0.007 0.000 0.312 242 C C -3.021 171.801 174.990 -0.282 0.000 1.350 242 C CA -1.834 57.186 59.018 0.003 0.000 1.415 242 C CB 1.522 29.293 27.740 0.051 0.000 1.770 242 C HN 0.721 nan 8.230 nan 0.000 0.466 243 P HA 0.171 nan 4.420 nan 0.000 0.272 243 P C 0.923 177.950 177.300 -0.454 0.000 1.230 243 P CA 0.038 62.688 63.100 -0.751 0.000 0.788 243 P CB 0.507 31.717 31.700 -0.816 0.000 0.949 244 N N 1.100 119.556 118.700 -0.407 0.000 2.192 244 N HA -0.192 4.552 4.740 0.007 0.000 0.188 244 N C 1.522 176.749 175.510 -0.472 0.000 1.013 244 N CA 1.062 53.852 53.050 -0.433 0.000 0.863 244 N CB -0.258 37.936 38.487 -0.488 0.000 0.990 244 N HN 0.192 nan 8.380 nan 0.000 0.430 245 L N 0.604 121.486 121.223 -0.569 0.000 2.021 245 L HA -0.226 4.118 4.340 0.007 0.000 0.215 245 L C 1.364 177.905 176.870 -0.548 0.000 1.074 245 L CA 1.878 56.323 54.840 -0.659 0.000 0.760 245 L CB -0.626 40.835 42.059 -0.998 0.000 0.889 245 L HN 0.301 nan 8.230 nan 0.000 0.433 246 Y N -1.988 118.214 120.300 -0.163 0.000 2.458 246 Y HA 0.356 4.909 4.550 0.005 0.000 0.256 246 Y C 2.176 177.999 175.900 -0.128 0.000 1.159 246 Y CA 0.084 58.106 58.100 -0.130 0.000 1.261 246 Y CB -1.144 37.240 38.460 -0.127 0.000 1.119 246 Y HN 0.067 nan 8.280 nan 0.000 0.524 247 G N 0.689 109.447 108.800 -0.070 0.000 2.476 247 G HA2 -0.295 3.669 3.960 0.007 0.000 0.218 247 G HA3 -0.295 3.669 3.960 0.007 0.000 0.218 247 G C 1.399 176.266 174.900 -0.055 0.000 1.164 247 G CA 1.508 46.561 45.100 -0.078 0.000 0.768 247 G HN 0.243 nan 8.290 nan 0.000 0.560 248 D N 0.575 120.943 120.400 -0.053 0.000 2.106 248 D HA -0.111 4.533 4.640 0.007 0.000 0.191 248 D C 2.601 178.892 176.300 -0.014 0.000 0.997 248 D CA 0.845 54.837 54.000 -0.014 0.000 0.834 248 D CB -0.246 40.562 40.800 0.014 0.000 0.956 248 D HN 0.382 nan 8.370 nan 0.000 0.448 249 I N 0.362 120.928 120.570 -0.007 0.000 2.252 249 I HA -0.219 3.955 4.170 0.007 0.000 0.245 249 I C 2.506 178.607 176.117 -0.027 0.000 1.102 249 I CA 0.550 61.845 61.300 -0.008 0.000 1.385 249 I CB -0.117 37.890 38.000 0.011 0.000 1.064 249 I HN 0.004 nan 8.210 nan 0.000 0.414 250 L N 0.337 121.543 121.223 -0.027 0.000 2.027 250 L HA -0.185 4.159 4.340 0.007 0.000 0.206 250 L C 2.863 179.693 176.870 -0.066 0.000 1.074 250 L CA 1.798 56.603 54.840 -0.058 0.000 0.745 250 L CB -0.748 41.276 42.059 -0.059 0.000 0.898 250 L HN 0.377 nan 8.230 nan 0.000 0.433 251 S N -1.037 114.631 115.700 -0.054 0.000 2.399 251 S HA -0.201 4.273 4.470 0.007 0.000 0.231 251 S C 1.456 176.027 174.600 -0.048 0.000 1.022 251 S CA 1.501 59.669 58.200 -0.054 0.000 0.983 251 S CB -0.393 62.776 63.200 -0.051 0.000 0.803 251 S HN 0.346 nan 8.310 nan 0.000 0.480 252 D N 1.152 121.528 120.400 -0.041 0.000 2.234 252 D HA 0.132 4.776 4.640 0.007 0.000 0.205 252 D C 1.778 178.048 176.300 -0.049 0.000 0.962 252 D CA 0.481 54.460 54.000 -0.035 0.000 0.855 252 D CB -0.231 40.555 40.800 -0.024 0.000 0.951 252 D HN 0.410 nan 8.370 nan 0.000 0.500 253 L N 0.310 121.494 121.223 -0.065 0.000 2.109 253 L HA -0.112 4.232 4.340 0.007 0.000 0.207 253 L C 1.557 178.354 176.870 -0.122 0.000 1.086 253 L CA 1.068 55.852 54.840 -0.092 0.000 0.760 253 L CB -0.082 41.917 42.059 -0.099 0.000 0.910 253 L HN -0.069 nan 8.230 nan 0.000 0.437 254 N N -0.209 118.425 118.700 -0.109 0.000 2.120 254 N HA -0.170 4.574 4.740 0.007 0.000 0.188 254 N C 1.911 177.370 175.510 -0.085 0.000 1.024 254 N CA 1.701 54.685 53.050 -0.110 0.000 0.852 254 N CB -0.422 38.013 38.487 -0.088 0.000 1.003 254 N HN 0.273 nan 8.380 nan 0.000 0.424 255 S N -0.269 115.398 115.700 -0.056 0.000 2.423 255 S HA -0.008 4.467 4.470 0.007 0.000 0.231 255 S C 1.950 176.532 174.600 -0.031 0.000 1.014 255 S CA 0.963 59.147 58.200 -0.027 0.000 0.965 255 S CB -0.443 62.751 63.200 -0.010 0.000 0.785 255 S HN 0.553 nan 8.310 nan 0.000 0.495 256 G N 1.184 109.949 108.800 -0.059 0.000 2.448 256 G HA2 -0.039 3.925 3.960 0.007 0.000 0.218 256 G HA3 -0.039 3.925 3.960 0.007 0.000 0.218 256 G C 1.272 176.102 174.900 -0.116 0.000 1.135 256 G CA 0.284 45.348 45.100 -0.060 0.000 0.784 256 G HN 0.421 nan 8.290 nan 0.000 0.543 257 L N 1.240 122.334 121.223 -0.215 0.000 2.095 257 L HA -0.026 4.318 4.340 0.007 0.000 0.204 257 L C 3.268 180.079 176.870 -0.098 0.000 1.080 257 L CA 1.418 56.033 54.840 -0.376 0.000 0.759 257 L CB -0.316 41.495 42.059 -0.414 0.000 0.914 257 L HN 0.397 nan 8.230 nan 0.000 0.439 258 S N -0.579 115.096 115.700 -0.042 0.000 2.414 258 S HA 0.031 4.505 4.470 0.007 0.000 0.227 258 S C 1.577 176.206 174.600 0.049 0.000 1.022 258 S CA 0.740 58.953 58.200 0.022 0.000 0.958 258 S CB 0.218 63.434 63.200 0.027 0.000 0.797 258 S HN 0.345 nan 8.310 nan 0.000 0.493 259 A N -0.578 122.270 122.820 0.047 0.000 2.334 259 A HA 0.655 4.980 4.320 0.007 0.000 0.184 259 A C 1.494 179.116 177.584 0.064 0.000 1.594 259 A CA 0.504 52.584 52.037 0.071 0.000 1.162 259 A CB -0.264 18.795 19.000 0.099 0.000 1.426 259 A HN 1.552 nan 8.150 nan 0.000 0.494 260 G N -0.273 108.557 108.800 0.050 0.000 2.141 260 G HA2 0.092 4.056 3.960 0.007 0.000 0.242 260 G HA3 0.092 4.056 3.960 0.007 0.000 0.242 260 G C 0.272 175.197 174.900 0.041 0.000 0.982 260 G CA 0.926 46.056 45.100 0.050 0.000 0.662 260 G HN 2.318 nan 8.290 nan 0.000 0.527 261 S N -2.201 113.523 115.700 0.040 0.000 2.656 261 S HA 0.539 5.013 4.470 0.007 0.000 0.265 261 S C 0.166 174.791 174.600 0.042 0.000 1.110 261 S CA -0.316 57.907 58.200 0.038 0.000 0.821 261 S CB 0.231 63.456 63.200 0.042 0.000 1.099 261 S HN 0.665 nan 8.310 nan 0.000 0.471 262 L N 1.501 122.752 121.223 0.046 0.000 2.599 262 L HA 0.269 4.613 4.340 0.007 0.000 0.230 262 L C 2.371 179.304 176.870 0.106 0.000 1.141 262 L CA 1.583 56.459 54.840 0.061 0.000 0.877 262 L CB -2.101 39.990 42.059 0.055 0.000 1.009 262 L HN 1.036 nan 8.230 nan 0.000 0.447 263 G N 0.311 109.164 108.800 0.087 0.000 2.450 263 G HA2 -0.170 3.795 3.960 0.007 0.000 0.220 263 G HA3 -0.170 3.795 3.960 0.007 0.000 0.220 263 G C 1.336 176.295 174.900 0.098 0.000 1.130 263 G CA 0.348 45.489 45.100 0.069 0.000 0.760 263 G HN 0.446 nan 8.290 nan 0.000 0.557 264 L N 0.927 122.209 121.223 0.098 0.000 3.066 264 L HA 0.272 4.616 4.340 0.007 0.000 0.265 264 L C -0.174 176.752 176.870 0.092 0.000 1.232 264 L CA -0.260 54.637 54.840 0.095 0.000 1.031 264 L CB 0.620 42.740 42.059 0.103 0.000 1.379 264 L HN -0.106 nan 8.230 nan 0.000 0.563 265 T N 2.021 116.628 114.554 0.088 0.000 2.749 265 T HA 0.416 4.770 4.350 0.007 0.000 0.287 265 T C -2.480 172.237 174.700 0.027 0.000 0.970 265 T CA -1.312 60.819 62.100 0.052 0.000 0.980 265 T CB 1.732 70.619 68.868 0.031 0.000 0.924 265 T HN -0.107 nan 8.240 nan 0.000 0.456 266 P HA 0.540 nan 4.420 nan 0.000 0.282 266 P C -0.930 176.369 177.300 -0.001 0.000 1.259 266 P CA -0.673 62.442 63.100 0.025 0.000 0.826 266 P CB 0.999 32.738 31.700 0.065 0.000 1.064 267 S N -0.281 115.408 115.700 -0.018 0.000 2.550 267 S HA 0.815 5.289 4.470 0.007 0.000 0.270 267 S C -1.681 172.845 174.600 -0.122 0.000 1.145 267 S CA -0.820 57.337 58.200 -0.073 0.000 0.852 267 S CB 1.276 64.412 63.200 -0.107 0.000 1.119 267 S HN 0.564 nan 8.310 nan 0.000 0.465 268 A N 2.252 124.930 122.820 -0.237 0.000 2.371 268 A HA 0.795 5.120 4.320 0.007 0.000 0.311 268 A C -0.910 176.337 177.584 -0.562 0.000 1.068 268 A CA -0.874 50.850 52.037 -0.522 0.000 0.744 268 A CB 1.132 19.858 19.000 -0.455 0.000 1.239 268 A HN 0.794 nan 8.150 nan 0.000 0.435 269 N N 1.895 120.174 118.700 -0.700 0.000 2.564 269 N HA 0.389 5.133 4.740 0.007 0.000 0.248 269 N C -1.513 173.598 175.510 -0.664 0.000 0.986 269 N CA -0.179 52.534 53.050 -0.563 0.000 0.921 269 N CB 1.462 39.718 38.487 -0.386 0.000 1.136 269 N HN 0.473 nan 8.380 nan 0.000 0.509 270 I N 1.426 121.532 120.570 -0.773 0.000 2.331 270 I HA 0.363 4.538 4.170 0.007 0.000 0.292 270 I C 1.126 176.701 176.117 -0.904 0.000 0.998 270 I CA -0.280 60.517 61.300 -0.838 0.000 1.267 270 I CB 1.431 38.810 38.000 -1.035 0.000 1.386 270 I HN 0.372 nan 8.210 nan 0.000 0.476 271 G N 3.408 111.927 108.800 -0.469 0.000 2.667 271 G HA2 0.247 4.211 3.960 0.007 0.000 0.310 271 G HA3 0.247 4.211 3.960 0.007 0.000 0.310 271 G C 0.732 175.698 174.900 0.109 0.000 1.259 271 G CA -0.246 44.742 45.100 -0.186 0.000 1.019 271 G HN 0.610 nan 8.290 nan 0.000 0.496 272 H N -0.337 118.952 119.070 0.366 0.000 2.387 272 H HA -0.118 4.443 4.556 0.007 0.000 0.299 272 H C 2.021 177.492 175.328 0.239 0.000 1.099 272 H CA 2.031 58.276 56.048 0.329 0.000 1.315 272 H CB 0.434 30.333 29.762 0.228 0.000 1.380 272 H HN 0.653 nan 8.280 nan 0.000 0.513 273 K N -0.537 120.052 120.400 0.316 0.000 2.485 273 K HA 0.173 4.497 4.320 0.007 0.000 0.200 273 K C 0.510 177.251 176.600 0.236 0.000 1.344 273 K CA -0.106 56.334 56.287 0.256 0.000 0.948 273 K CB 0.499 33.125 32.500 0.210 0.000 1.454 273 K HN -0.131 nan 8.250 nan 0.000 0.502 274 I N 2.116 122.794 120.570 0.180 0.000 2.662 274 I HA 0.162 4.336 4.170 0.007 0.000 0.291 274 I C -0.431 175.695 176.117 0.016 0.000 1.046 274 I CA -0.095 61.263 61.300 0.097 0.000 1.361 274 I CB 1.744 39.748 38.000 0.007 0.000 1.429 274 I HN 0.108 nan 8.210 nan 0.000 0.558 275 S N 4.803 120.485 115.700 -0.030 0.000 2.603 275 S HA 0.626 5.101 4.470 0.007 0.000 0.274 275 S C -0.727 173.715 174.600 -0.264 0.000 1.168 275 S CA -0.529 57.525 58.200 -0.243 0.000 0.963 275 S CB 1.115 64.114 63.200 -0.336 0.000 1.078 275 S HN 0.317 nan 8.310 nan 0.000 0.477 276 I N 2.986 123.269 120.570 -0.479 0.000 2.493 276 I HA 0.563 4.737 4.170 0.007 0.000 0.298 276 I C -1.312 174.467 176.117 -0.563 0.000 0.998 276 I CA -0.671 60.433 61.300 -0.327 0.000 1.137 276 I CB 1.492 39.340 38.000 -0.252 0.000 1.310 276 I HN 0.507 nan 8.210 nan 0.000 0.445 277 F N 3.671 123.504 119.950 -0.195 0.000 2.529 277 F HA 0.487 5.019 4.527 0.008 0.000 0.320 277 F C -0.132 175.555 175.800 -0.188 0.000 1.118 277 F CA -0.529 57.364 58.000 -0.178 0.000 0.915 277 F CB 1.879 40.788 39.000 -0.153 0.000 1.161 277 F HN 0.442 nan 8.300 nan 0.000 0.445 278 E N 1.434 121.615 120.200 -0.031 0.000 2.392 278 E HA 0.788 5.142 4.350 0.007 0.000 0.279 278 E C -1.646 174.882 176.600 -0.120 0.000 0.964 278 E CA -1.463 54.876 56.400 -0.102 0.000 0.777 278 E CB 1.790 31.408 29.700 -0.136 0.000 1.249 278 E HN 0.609 nan 8.360 nan 0.000 0.449 279 A N 0.833 123.540 122.820 -0.188 0.000 2.313 279 A HA 0.431 4.756 4.320 0.007 0.000 0.261 279 A C 0.891 178.265 177.584 -0.350 0.000 1.090 279 A CA -0.046 51.815 52.037 -0.293 0.000 0.807 279 A CB 0.659 19.354 19.000 -0.508 0.000 1.055 279 A HN 1.019 nan 8.150 nan 0.000 0.492 280 V N -1.054 118.679 119.914 -0.303 0.000 3.528 280 V HA 0.228 4.352 4.120 0.007 0.000 0.294 280 V C 0.559 176.559 176.094 -0.157 0.000 1.404 280 V CA 0.656 62.839 62.300 -0.195 0.000 1.065 280 V CB -2.056 29.709 31.823 -0.096 0.000 0.904 280 V HN 0.959 nan 8.190 nan 0.000 0.435 281 H N 0.299 119.355 119.070 -0.025 0.000 2.548 281 H HA 0.771 5.332 4.556 0.007 0.000 0.366 281 H C 0.864 176.177 175.328 -0.025 0.000 1.433 281 H CA -0.069 55.965 56.048 -0.023 0.000 1.443 281 H CB -0.073 29.675 29.762 -0.023 0.000 1.594 281 H HN 0.248 nan 8.280 nan 0.000 0.608 282 G N -0.912 108.017 108.800 0.214 0.000 2.563 282 G HA2 0.232 4.196 3.960 0.007 0.000 0.283 282 G HA3 0.232 4.196 3.960 0.007 0.000 0.283 282 G C 0.461 175.449 174.900 0.147 0.000 1.309 282 G CA -0.285 44.887 45.100 0.120 0.000 1.022 282 G HN 0.650 nan 8.290 nan 0.000 0.501 283 S N -0.007 115.734 115.700 0.068 0.000 2.414 283 S HA 0.225 4.699 4.470 0.007 0.000 0.227 283 S C 1.631 176.249 174.600 0.030 0.000 1.022 283 S CA 0.903 59.133 58.200 0.050 0.000 0.958 283 S CB -0.282 62.932 63.200 0.024 0.000 0.797 283 S HN 1.958 nan 8.310 nan 0.000 0.493 284 A N 1.960 124.791 122.820 0.018 0.000 2.091 284 A HA -0.116 4.209 4.320 0.007 0.000 0.270 284 A C -1.220 176.357 177.584 -0.011 0.000 1.368 284 A CA 0.508 52.542 52.037 -0.006 0.000 0.745 284 A CB -1.525 17.457 19.000 -0.030 0.000 1.173 284 A HN 0.395 nan 8.150 nan 0.000 0.322 285 P HA -0.061 nan 4.420 nan 0.000 0.219 285 P C 0.709 178.002 177.300 -0.012 0.000 1.150 285 P CA 1.532 64.627 63.100 -0.008 0.000 0.814 285 P CB -0.114 31.584 31.700 -0.004 0.000 0.787 286 D N -1.401 118.991 120.400 -0.013 0.000 2.378 286 D HA -0.072 4.573 4.640 0.007 0.000 0.227 286 D C 1.135 177.424 176.300 -0.018 0.000 1.012 286 D CA 0.438 54.430 54.000 -0.013 0.000 0.905 286 D CB -0.602 40.191 40.800 -0.011 0.000 0.895 286 D HN 0.151 nan 8.370 nan 0.000 0.532 287 I N -0.416 120.140 120.570 -0.023 0.000 4.225 287 I HA 0.347 4.521 4.170 0.007 0.000 0.327 287 I C 0.005 176.103 176.117 -0.031 0.000 1.422 287 I CA -0.781 60.501 61.300 -0.030 0.000 1.150 287 I CB 0.007 37.982 38.000 -0.042 0.000 1.192 287 I HN -0.009 nan 8.210 nan 0.000 0.440 288 A N -0.154 122.651 122.820 -0.025 0.000 2.371 288 A HA 0.555 4.879 4.320 0.007 0.000 0.257 288 A C 1.620 179.191 177.584 -0.021 0.000 1.089 288 A CA 0.496 52.518 52.037 -0.024 0.000 0.794 288 A CB -0.303 18.686 19.000 -0.018 0.000 1.029 288 A HN 1.015 nan 8.150 nan 0.000 0.488 289 G N 0.598 109.384 108.800 -0.023 0.000 2.458 289 G HA2 -0.363 3.601 3.960 0.007 0.000 0.237 289 G HA3 -0.363 3.601 3.960 0.007 0.000 0.237 289 G C 0.874 175.763 174.900 -0.019 0.000 1.113 289 G CA 0.825 45.913 45.100 -0.020 0.000 0.655 289 G HN 0.838 nan 8.290 nan 0.000 0.513 290 Q N 0.336 120.124 119.800 -0.020 0.000 2.541 290 Q HA 0.252 4.596 4.340 0.007 0.000 0.215 290 Q C 1.035 177.023 176.000 -0.021 0.000 0.977 290 Q CA 0.731 56.523 55.803 -0.019 0.000 0.934 290 Q CB 0.023 28.750 28.738 -0.019 0.000 0.988 290 Q HN 0.645 nan 8.270 nan 0.000 0.521 291 D N -0.247 120.139 120.400 -0.025 0.000 2.945 291 D HA -0.168 4.476 4.640 0.007 0.000 0.225 291 D C 0.060 176.340 176.300 -0.033 0.000 1.158 291 D CA 0.941 54.926 54.000 -0.025 0.000 0.805 291 D CB -0.434 40.358 40.800 -0.013 0.000 1.098 291 D HN 0.279 nan 8.370 nan 0.000 0.426 292 K N -0.779 119.594 120.400 -0.045 0.000 2.358 292 K HA 0.413 4.737 4.320 0.007 0.000 0.197 292 K C 0.904 177.448 176.600 -0.093 0.000 1.025 292 K CA 0.313 56.565 56.287 -0.058 0.000 1.104 292 K CB 0.785 33.256 32.500 -0.049 0.000 0.855 292 K HN 0.256 nan 8.250 nan 0.000 0.531 293 A N 2.184 124.944 122.820 -0.100 0.000 2.448 293 A HA 0.037 4.362 4.320 0.007 0.000 0.239 293 A C 0.004 177.468 177.584 -0.201 0.000 1.080 293 A CA 0.013 51.966 52.037 -0.141 0.000 0.779 293 A CB 0.087 19.020 19.000 -0.112 0.000 1.026 293 A HN 0.192 nan 8.150 nan 0.000 0.499 294 N N 0.974 119.520 118.700 -0.256 0.000 2.518 294 N HA 0.408 5.153 4.740 0.007 0.000 0.254 294 N C -2.437 172.905 175.510 -0.280 0.000 0.979 294 N CA -2.164 50.682 53.050 -0.340 0.000 0.930 294 N CB 1.569 39.861 38.487 -0.325 0.000 1.152 294 N HN 0.178 nan 8.380 nan 0.000 0.505 295 P HA 0.107 nan 4.420 nan 0.000 0.245 295 P C 0.830 178.098 177.300 -0.053 0.000 1.212 295 P CA 0.376 63.407 63.100 -0.115 0.000 0.774 295 P CB 0.350 32.007 31.700 -0.071 0.000 0.999 296 T N -0.028 114.453 114.554 -0.122 0.000 2.684 296 T HA -0.193 4.161 4.350 0.007 0.000 0.267 296 T C 1.927 176.665 174.700 0.062 0.000 1.036 296 T CA 1.878 63.981 62.100 0.005 0.000 1.148 296 T CB -0.807 68.052 68.868 -0.014 0.000 0.863 296 T HN 0.111 nan 8.240 nan 0.000 0.436 297 A N 1.301 124.167 122.820 0.077 0.000 1.858 297 A HA -0.030 4.294 4.320 0.007 0.000 0.216 297 A C 2.267 179.897 177.584 0.076 0.000 1.190 297 A CA 1.404 53.509 52.037 0.113 0.000 0.617 297 A CB -0.916 18.225 19.000 0.235 0.000 0.827 297 A HN 0.383 nan 8.150 nan 0.000 0.443 298 L N -0.923 120.349 121.223 0.082 0.000 2.083 298 L HA -0.089 4.255 4.340 0.007 0.000 0.209 298 L C 2.155 179.036 176.870 0.018 0.000 1.083 298 L CA 1.435 56.287 54.840 0.019 0.000 0.752 298 L CB -0.660 41.407 42.059 0.014 0.000 0.899 298 L HN 0.260 nan 8.230 nan 0.000 0.433 299 L N -0.826 120.432 121.223 0.057 0.000 2.042 299 L HA -0.211 4.133 4.340 0.007 0.000 0.210 299 L C 2.426 179.365 176.870 0.115 0.000 1.076 299 L CA 1.751 56.652 54.840 0.101 0.000 0.749 299 L CB -1.040 41.108 42.059 0.149 0.000 0.893 299 L HN 0.265 nan 8.230 nan 0.000 0.432 300 L N -1.652 119.631 121.223 0.100 0.000 2.291 300 L HA -0.132 4.212 4.340 0.007 0.000 0.214 300 L C 2.279 179.204 176.870 0.091 0.000 1.120 300 L CA 0.601 55.502 54.840 0.101 0.000 0.799 300 L CB -0.360 41.757 42.059 0.097 0.000 0.925 300 L HN 0.185 nan 8.230 nan 0.000 0.446 301 S N -0.938 114.804 115.700 0.071 0.000 2.428 301 S HA -0.097 4.377 4.470 0.007 0.000 0.230 301 S C 2.157 176.765 174.600 0.014 0.000 1.014 301 S CA 1.053 59.302 58.200 0.082 0.000 0.957 301 S CB 0.022 63.260 63.200 0.064 0.000 0.784 301 S HN 0.387 nan 8.310 nan 0.000 0.499 302 S N 1.818 117.529 115.700 0.018 0.000 2.356 302 S HA -0.078 4.396 4.470 0.007 0.000 0.223 302 S C 2.086 176.749 174.600 0.105 0.000 1.032 302 S CA 1.163 59.400 58.200 0.063 0.000 1.005 302 S CB -0.602 62.712 63.200 0.190 0.000 0.867 302 S HN 0.354 nan 8.310 nan 0.000 0.449 303 V N 2.693 122.678 119.914 0.118 0.000 2.252 303 V HA -0.277 3.847 4.120 0.007 0.000 0.249 303 V C 2.357 178.464 176.094 0.022 0.000 1.056 303 V CA 2.063 64.413 62.300 0.083 0.000 1.022 303 V CB -0.817 31.062 31.823 0.094 0.000 0.641 303 V HN 0.474 nan 8.190 nan 0.000 0.445 304 M N -1.291 118.326 119.600 0.028 0.000 2.149 304 M HA -0.253 4.232 4.480 0.007 0.000 0.261 304 M C 2.288 178.458 176.300 -0.218 0.000 1.064 304 M CA 2.146 57.483 55.300 0.061 0.000 1.102 304 M CB -0.430 32.319 32.600 0.249 0.000 1.369 304 M HN 0.379 nan 8.290 nan 0.000 0.408 305 M N 0.334 119.532 119.600 -0.669 0.000 2.099 305 M HA -0.200 4.285 4.480 0.007 0.000 0.262 305 M C 1.908 177.935 176.300 -0.455 0.000 1.067 305 M CA 1.525 56.123 55.300 -1.170 0.000 1.124 305 M CB -0.004 31.964 32.600 -1.052 0.000 1.353 305 M HN 0.162 nan 8.290 nan 0.000 0.410 306 L N 1.501 122.598 121.223 -0.209 0.000 1.971 306 L HA -0.301 4.044 4.340 0.007 0.000 0.215 306 L C 2.180 178.987 176.870 -0.104 0.000 1.072 306 L CA 1.912 56.678 54.840 -0.124 0.000 0.758 306 L CB -1.934 40.098 42.059 -0.045 0.000 0.889 306 L HN 0.399 nan 8.230 nan 0.000 0.433 307 N N -1.264 117.412 118.700 -0.039 0.000 2.258 307 N HA -0.251 4.494 4.740 0.007 0.000 0.187 307 N C 1.868 177.416 175.510 0.063 0.000 1.012 307 N CA 1.188 54.249 53.050 0.019 0.000 0.870 307 N CB -0.370 38.153 38.487 0.060 0.000 0.977 307 N HN 0.593 nan 8.380 nan 0.000 0.434 308 H N -0.420 118.614 119.070 -0.060 0.000 2.512 308 H HA 0.155 4.715 4.556 0.007 0.000 0.279 308 H C 1.570 176.871 175.328 -0.046 0.000 0.999 308 H CA 0.454 56.516 56.048 0.023 0.000 1.283 308 H CB 0.337 30.177 29.762 0.130 0.000 1.421 308 H HN 0.176 nan 8.280 nan 0.000 0.554 309 M N -1.081 118.350 119.600 -0.281 0.000 2.501 309 M HA 0.113 4.597 4.480 0.007 0.000 0.261 309 M C 1.559 177.797 176.300 -0.103 0.000 1.129 309 M CA 0.935 56.021 55.300 -0.355 0.000 1.126 309 M CB 1.103 33.351 32.600 -0.588 0.000 1.359 309 M HN 0.488 nan 8.290 nan 0.000 0.471 310 G N 0.573 109.327 108.800 -0.077 0.000 2.231 310 G HA2 -0.183 3.781 3.960 0.007 0.000 0.206 310 G HA3 -0.183 3.781 3.960 0.007 0.000 0.206 310 G C 0.271 175.166 174.900 -0.008 0.000 0.996 310 G CA -0.515 44.574 45.100 -0.019 0.000 0.645 310 G HN 0.342 nan 8.290 nan 0.000 0.498 311 L N 2.984 124.187 121.223 -0.033 0.000 2.697 311 L HA 0.188 4.533 4.340 0.007 0.000 0.239 311 L C 2.040 178.934 176.870 0.040 0.000 1.430 311 L CA 0.424 55.288 54.840 0.040 0.000 1.193 311 L CB -0.826 41.239 42.059 0.009 0.000 1.516 311 L HN 0.173 nan 8.230 nan 0.000 0.439 312 T N -1.367 113.197 114.554 0.016 0.000 2.759 312 T HA -0.155 4.200 4.350 0.007 0.000 0.269 312 T C 1.761 176.449 174.700 -0.020 0.000 1.042 312 T CA 1.355 63.455 62.100 -0.000 0.000 1.140 312 T CB -0.096 68.769 68.868 -0.005 0.000 0.864 312 T HN 0.497 nan 8.240 nan 0.000 0.455 313 N N 1.072 119.740 118.700 -0.053 0.000 2.084 313 N HA -0.102 4.642 4.740 0.007 0.000 0.190 313 N C 1.794 177.195 175.510 -0.182 0.000 1.030 313 N CA 1.185 54.149 53.050 -0.144 0.000 0.849 313 N CB -0.540 37.806 38.487 -0.234 0.000 1.012 313 N HN 0.550 nan 8.380 nan 0.000 0.423 314 H N 0.873 119.898 119.070 -0.074 0.000 2.389 314 H HA 0.066 4.626 4.556 0.007 0.000 0.299 314 H C 1.983 177.245 175.328 -0.111 0.000 1.081 314 H CA 1.156 57.133 56.048 -0.118 0.000 1.345 314 H CB -0.142 29.510 29.762 -0.184 0.000 1.393 314 H HN 0.219 nan 8.280 nan 0.000 0.520 315 A N 1.616 124.454 122.820 0.029 0.000 1.865 315 A HA -0.196 4.128 4.320 0.007 0.000 0.217 315 A C 2.108 179.703 177.584 0.018 0.000 1.191 315 A CA 2.052 54.098 52.037 0.016 0.000 0.623 315 A CB -0.342 18.666 19.000 0.014 0.000 0.826 315 A HN 0.328 nan 8.150 nan 0.000 0.444 316 D N -1.046 119.356 120.400 0.002 0.000 2.117 316 D HA -0.154 4.491 4.640 0.007 0.000 0.198 316 D C 2.077 178.376 176.300 -0.001 0.000 0.982 316 D CA 1.371 55.372 54.000 0.002 0.000 0.828 316 D CB -0.445 40.348 40.800 -0.011 0.000 0.967 316 D HN 0.690 nan 8.370 nan 0.000 0.464 317 Q N 0.581 120.369 119.800 -0.021 0.000 2.014 317 Q HA -0.164 4.180 4.340 0.007 0.000 0.207 317 Q C 2.242 178.248 176.000 0.011 0.000 0.993 317 Q CA 1.345 57.136 55.803 -0.019 0.000 0.850 317 Q CB -0.109 28.602 28.738 -0.045 0.000 0.916 317 Q HN 0.300 nan 8.270 nan 0.000 0.417 318 I N 0.167 120.751 120.570 0.023 0.000 3.176 318 I HA -0.164 4.011 4.170 0.007 0.000 0.275 318 I C 2.341 178.507 176.117 0.081 0.000 1.298 318 I CA 0.681 62.017 61.300 0.059 0.000 1.445 318 I CB -0.234 37.809 38.000 0.071 0.000 1.075 318 I HN 0.413 nan 8.210 nan 0.000 0.482 319 Q N 0.995 120.832 119.800 0.062 0.000 2.581 319 Q HA -0.081 4.263 4.340 0.007 0.000 0.222 319 Q C 1.882 177.915 176.000 0.055 0.000 0.904 319 Q CA 0.299 56.144 55.803 0.071 0.000 0.923 319 Q CB 0.046 28.825 28.738 0.069 0.000 1.117 319 Q HN 0.280 nan 8.270 nan 0.000 0.618 320 N N 1.165 119.887 118.700 0.037 0.000 2.013 320 N HA -0.140 4.605 4.740 0.007 0.000 0.195 320 N C 1.236 176.760 175.510 0.024 0.000 1.051 320 N CA 2.243 55.310 53.050 0.028 0.000 0.851 320 N CB -0.473 38.022 38.487 0.014 0.000 1.044 320 N HN 0.362 nan 8.380 nan 0.000 0.422 321 A N 0.532 123.361 122.820 0.016 0.000 3.534 321 A HA 0.398 4.722 4.320 0.007 0.000 0.160 321 A C 1.468 179.058 177.584 0.011 0.000 1.460 321 A CA 1.569 53.611 52.037 0.008 0.000 0.851 321 A CB -1.395 17.605 19.000 -0.000 0.000 1.068 321 A HN 1.087 nan 8.150 nan 0.000 0.487 322 V N -2.037 117.878 119.914 0.001 0.000 0.691 322 V HA -0.428 3.697 4.120 0.007 0.000 0.092 322 V C 1.494 177.579 176.094 -0.016 0.000 0.768 322 V CA 2.818 65.118 62.300 -0.001 0.000 3.097 322 V CB -2.096 29.752 31.823 0.043 0.000 0.181 322 V HN 1.542 nan 8.190 nan 0.000 0.063 323 L N -1.705 119.533 121.223 0.024 0.000 2.129 323 L HA -0.070 4.275 4.340 0.007 0.000 0.212 323 L C 2.571 179.491 176.870 0.083 0.000 1.087 323 L CA 2.430 57.309 54.840 0.064 0.000 0.757 323 L CB -1.325 40.881 42.059 0.245 0.000 0.896 323 L HN 0.736 nan 8.230 nan 0.000 0.434 324 S N -0.379 115.367 115.700 0.077 0.000 2.353 324 S HA -0.233 4.242 4.470 0.007 0.000 0.222 324 S C 2.109 176.739 174.600 0.051 0.000 1.035 324 S CA 2.184 60.429 58.200 0.076 0.000 1.025 324 S CB -0.451 62.790 63.200 0.068 0.000 0.902 324 S HN 0.648 nan 8.310 nan 0.000 0.440 325 T N 1.553 116.121 114.554 0.022 0.000 2.942 325 T HA 0.010 4.364 4.350 0.007 0.000 0.265 325 T C 1.791 176.475 174.700 -0.026 0.000 1.062 325 T CA 1.077 63.181 62.100 0.006 0.000 1.139 325 T CB -0.390 68.478 68.868 -0.001 0.000 0.883 325 T HN 0.438 nan 8.240 nan 0.000 0.468 326 I N 0.819 121.346 120.570 -0.072 0.000 2.756 326 I HA 0.268 4.442 4.170 0.007 0.000 0.262 326 I C 2.066 178.110 176.117 -0.121 0.000 1.225 326 I CA 1.263 62.470 61.300 -0.155 0.000 1.472 326 I CB -0.533 37.267 38.000 -0.333 0.000 1.094 326 I HN 0.126 nan 8.210 nan 0.000 0.454 327 A N -0.004 122.799 122.820 -0.029 0.000 2.239 327 A HA 0.169 4.494 4.320 0.007 0.000 0.209 327 A C 1.419 178.993 177.584 -0.016 0.000 1.171 327 A CA 0.473 52.514 52.037 0.007 0.000 0.768 327 A CB -0.706 18.324 19.000 0.050 0.000 0.790 327 A HN 0.427 nan 8.150 nan 0.000 0.478 328 S N 0.168 115.866 115.700 -0.003 0.000 2.422 328 S HA 0.538 5.012 4.470 0.007 0.000 0.308 328 S C 0.021 174.620 174.600 -0.002 0.000 1.097 328 S CA 0.414 58.624 58.200 0.017 0.000 1.099 328 S CB 0.234 63.453 63.200 0.032 0.000 0.976 328 S HN 1.675 nan 8.310 nan 0.000 0.471 329 G N 6.721 115.527 108.800 0.009 0.000 3.199 329 G HA2 -0.054 3.910 3.960 0.007 0.000 0.680 329 G HA3 -0.054 3.910 3.960 0.007 0.000 0.680 329 G C -2.390 172.508 174.900 -0.004 0.000 1.197 329 G CA -0.865 44.236 45.100 0.003 0.000 1.143 329 G HN 0.522 nan 8.290 nan 0.000 0.492 330 P HA -0.115 nan 4.420 nan 0.000 0.220 330 P C 1.770 179.073 177.300 0.005 0.000 1.144 330 P CA 1.608 64.712 63.100 0.008 0.000 0.800 330 P CB 0.276 31.992 31.700 0.026 0.000 0.772 331 E N -1.471 118.732 120.200 0.005 0.000 2.516 331 E HA -0.054 4.300 4.350 0.007 0.000 0.199 331 E C 0.555 177.161 176.600 0.010 0.000 1.069 331 E CA 0.622 57.026 56.400 0.007 0.000 0.876 331 E CB -0.499 29.203 29.700 0.003 0.000 0.843 331 E HN 0.280 nan 8.360 nan 0.000 0.530 332 N N 0.772 119.476 118.700 0.008 0.000 2.835 332 N HA 0.203 4.947 4.740 0.007 0.000 0.293 332 N C 0.512 176.077 175.510 0.092 0.000 1.345 332 N CA -0.274 52.799 53.050 0.038 0.000 0.760 332 N CB 0.156 38.620 38.487 -0.038 0.000 1.130 332 N HN -0.068 nan 8.380 nan 0.000 0.441 333 R N -0.825 119.776 120.500 0.169 0.000 3.878 333 R HA -0.167 4.177 4.340 0.007 0.000 0.446 333 R C -0.492 175.847 176.300 0.065 0.000 0.241 333 R CA 1.216 57.368 56.100 0.086 0.000 1.411 333 R CB -2.159 28.078 30.300 -0.106 0.000 1.019 333 R HN 0.716 nan 8.270 nan 0.000 0.555 334 T N -2.560 111.961 114.554 -0.055 0.000 2.700 334 T HA 0.374 4.728 4.350 0.007 0.000 0.307 334 T C 1.000 175.663 174.700 -0.062 0.000 1.580 334 T CA -0.220 61.838 62.100 -0.070 0.000 0.992 334 T CB 1.302 70.075 68.868 -0.158 0.000 1.577 334 T HN 0.693 nan 8.240 nan 0.000 0.496 335 G N 0.959 109.728 108.800 -0.052 0.000 2.475 335 G HA2 -0.269 3.695 3.960 0.007 0.000 0.220 335 G HA3 -0.269 3.695 3.960 0.007 0.000 0.220 335 G C 1.120 176.005 174.900 -0.026 0.000 1.125 335 G CA 1.590 46.670 45.100 -0.033 0.000 0.755 335 G HN 0.925 nan 8.290 nan 0.000 0.565 336 D N 0.707 121.080 120.400 -0.045 0.000 2.149 336 D HA -0.082 4.563 4.640 0.007 0.000 0.201 336 D C 1.910 178.221 176.300 0.018 0.000 0.972 336 D CA 0.450 54.435 54.000 -0.024 0.000 0.835 336 D CB -0.464 40.303 40.800 -0.054 0.000 0.966 336 D HN 0.391 nan 8.370 nan 0.000 0.476 337 L N 0.712 121.925 121.223 -0.016 0.000 2.851 337 L HA 0.390 4.734 4.340 0.007 0.000 0.237 337 L C 0.649 177.542 176.870 0.038 0.000 1.257 337 L CA -0.383 54.461 54.840 0.007 0.000 1.061 337 L CB -0.316 41.555 42.059 -0.314 0.000 1.372 337 L HN -0.008 nan 8.230 nan 0.000 0.493 338 A N 0.446 123.301 122.820 0.058 0.000 2.511 338 A HA -0.099 4.226 4.320 0.007 0.000 0.297 338 A C 0.845 178.444 177.584 0.026 0.000 1.476 338 A CA 0.772 52.842 52.037 0.055 0.000 0.757 338 A CB -1.868 17.190 19.000 0.097 0.000 1.072 338 A HN 0.614 nan 8.150 nan 0.000 0.413 339 G N -1.727 107.069 108.800 -0.007 0.000 3.016 339 G HA2 0.741 4.705 3.960 0.007 0.000 0.270 339 G HA3 0.741 4.705 3.960 0.007 0.000 0.270 339 G C 0.690 175.590 174.900 0.000 0.000 1.352 339 G CA 0.644 45.737 45.100 -0.012 0.000 1.060 339 G HN 1.322 nan 8.290 nan 0.000 0.538 340 T N -3.619 110.940 114.554 0.009 0.000 2.969 340 T HA 0.547 4.901 4.350 0.007 0.000 0.258 340 T C 1.125 175.837 174.700 0.019 0.000 0.962 340 T CA 0.920 63.026 62.100 0.011 0.000 0.903 340 T CB 0.070 68.945 68.868 0.012 0.000 1.177 340 T HN 0.979 nan 8.240 nan 0.000 0.511 341 A N 1.434 124.276 122.820 0.038 0.000 2.366 341 A HA 0.612 4.936 4.320 0.007 0.000 0.250 341 A C 0.454 178.068 177.584 0.050 0.000 1.099 341 A CA -0.014 52.062 52.037 0.064 0.000 0.794 341 A CB 0.090 19.170 19.000 0.133 0.000 1.056 341 A HN 0.336 nan 8.150 nan 0.000 0.499 342 T N -1.733 112.859 114.554 0.063 0.000 2.942 342 T HA 0.405 4.759 4.350 0.007 0.000 0.289 342 T C 1.385 176.121 174.700 0.059 0.000 1.044 342 T CA 0.401 62.522 62.100 0.036 0.000 1.023 342 T CB 1.533 70.417 68.868 0.026 0.000 1.123 342 T HN 0.826 nan 8.240 nan 0.000 0.512 343 T N 1.066 115.628 114.554 0.013 0.000 2.881 343 T HA -0.063 4.292 4.350 0.007 0.000 0.270 343 T C 1.837 176.582 174.700 0.075 0.000 1.068 343 T CA 2.277 64.382 62.100 0.009 0.000 1.131 343 T CB -0.372 68.468 68.868 -0.046 0.000 0.871 343 T HN 0.479 nan 8.240 nan 0.000 0.479 344 S N 1.055 116.791 115.700 0.059 0.000 2.362 344 S HA -0.058 4.416 4.470 0.007 0.000 0.221 344 S C 2.429 177.078 174.600 0.082 0.000 1.032 344 S CA 1.358 59.595 58.200 0.062 0.000 0.973 344 S CB -0.508 62.713 63.200 0.035 0.000 0.849 344 S HN 0.824 nan 8.310 nan 0.000 0.465 345 S N 1.260 117.008 115.700 0.080 0.000 2.399 345 S HA -0.081 4.393 4.470 0.007 0.000 0.231 345 S C 1.657 176.311 174.600 0.091 0.000 1.022 345 S CA 0.747 58.988 58.200 0.068 0.000 0.983 345 S CB -0.691 62.541 63.200 0.053 0.000 0.803 345 S HN 0.464 nan 8.310 nan 0.000 0.480 346 F N 3.449 123.394 119.950 -0.009 0.000 2.113 346 F HA -0.086 4.446 4.527 0.007 0.000 0.297 346 F C 2.829 178.632 175.800 0.004 0.000 1.103 346 F CA 1.993 59.988 58.000 -0.008 0.000 1.248 346 F CB -0.817 38.173 39.000 -0.017 0.000 0.999 346 F HN 0.432 nan 8.300 nan 0.000 0.475 347 T N -1.185 113.529 114.554 0.267 0.000 2.720 347 T HA -0.273 4.081 4.350 0.007 0.000 0.268 347 T C 1.640 176.379 174.700 0.064 0.000 1.037 347 T CA 1.626 63.838 62.100 0.186 0.000 1.144 347 T CB -0.843 68.113 68.868 0.148 0.000 0.864 347 T HN 0.660 nan 8.240 nan 0.000 0.444 348 E N 1.602 121.822 120.200 0.034 0.000 2.230 348 E HA 0.235 4.589 4.350 0.007 0.000 0.192 348 E C 2.466 179.042 176.600 -0.040 0.000 0.987 348 E CA 0.615 57.019 56.400 0.007 0.000 0.841 348 E CB -0.475 29.234 29.700 0.015 0.000 0.783 348 E HN 0.626 nan 8.360 nan 0.000 0.481 349 A N 1.708 124.475 122.820 -0.087 0.000 1.978 349 A HA -0.100 4.224 4.320 0.007 0.000 0.220 349 A C 2.420 179.890 177.584 -0.189 0.000 1.170 349 A CA 1.293 53.239 52.037 -0.151 0.000 0.636 349 A CB -0.592 18.274 19.000 -0.224 0.000 0.810 349 A HN 0.187 nan 8.150 nan 0.000 0.448 350 V N -0.010 119.778 119.914 -0.210 0.000 2.446 350 V HA -0.150 3.974 4.120 0.007 0.000 0.244 350 V C 2.287 178.350 176.094 -0.051 0.000 1.039 350 V CA 1.559 63.765 62.300 -0.156 0.000 1.045 350 V CB -0.474 31.277 31.823 -0.121 0.000 0.681 350 V HN 0.589 nan 8.190 nan 0.000 0.459 351 I N -0.524 120.035 120.570 -0.018 0.000 2.454 351 I HA -0.177 3.997 4.170 0.007 0.000 0.254 351 I C 2.516 178.631 176.117 -0.004 0.000 1.156 351 I CA 0.916 62.222 61.300 0.011 0.000 1.433 351 I CB -0.480 37.538 38.000 0.030 0.000 1.082 351 I HN 0.227 nan 8.210 nan 0.000 0.432 352 K N 1.671 122.056 120.400 -0.025 0.000 1.978 352 K HA -0.137 4.188 4.320 0.007 0.000 0.214 352 K C 1.825 178.411 176.600 -0.023 0.000 1.049 352 K CA 1.459 57.730 56.287 -0.026 0.000 0.939 352 K CB -0.538 31.937 32.500 -0.041 0.000 0.721 352 K HN 0.374 nan 8.250 nan 0.000 0.441 353 R N 1.704 122.183 120.500 -0.034 0.000 2.363 353 R HA 0.092 4.436 4.340 0.007 0.000 0.236 353 R C 1.079 177.370 176.300 -0.015 0.000 0.966 353 R CA -0.240 55.845 56.100 -0.026 0.000 1.100 353 R CB -1.202 29.078 30.300 -0.034 0.000 1.125 353 R HN 0.054 nan 8.270 nan 0.000 0.514 354 L N 0.000 121.219 121.223 -0.007 0.000 2.949 354 L HA 0.000 4.344 4.340 0.007 0.000 0.249 354 L CA 0.000 54.844 54.840 0.007 0.000 0.813 354 L CB 0.000 42.072 42.059 0.021 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502