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 2nzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQPLLDAYV ESASIEKMAS KSPPPLKIAV ANWWGDEEIK EFKNSVLYFI DATA SEQUENCE LSQRYTITLH QNPNEFSDLV FGNPXXXXXX XXXYQNAKRV FYTGENESPN DATA SEQUENCE FNLFDYAIGF DELDFNDRYL RMPLYYDRLH HKAESVNDTT APYKLKDNSL DATA SEQUENCE YALKKPSHCF KEKHPNLCAV VNDESDPLKR GFASFVASNP NAPIRNAFYD DATA SEQUENCE ALNSIEPVTG GGSVRNTLGY NVKNKNEFLS QYKFNLCFEN TQGYGYVTEK DATA SEQUENCE IIDAYFSHTI PIYWGSPSVA KDFNPKSFVN VHDFKNFDEA IDYIKYLHTH DATA SEQUENCE KNAYLDMLYE NPLNTLDGKA YFYQNLSFKK ILAFFKTILE NDTIYHDNPF DATA SEQUENCE IF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.397 55.300 0.161 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 F N 1.627 121.599 119.950 0.037 0.000 2.293 2 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 2 F C 1.844 177.523 175.800 -0.202 0.000 1.089 2 F CA 1.893 59.808 58.000 -0.142 0.000 1.377 2 F CB 0.206 38.995 39.000 -0.352 0.000 1.051 2 F HN 0.804 nan 8.300 nan 0.000 0.511 3 Q N 1.512 121.256 119.800 -0.094 0.000 2.062 3 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 3 Q C -0.719 175.145 176.000 -0.227 0.000 0.996 3 Q CA 2.846 58.585 55.803 -0.106 0.000 0.859 3 Q CB -1.707 27.079 28.738 0.079 0.000 0.920 3 Q HN 0.239 nan 8.270 nan 0.000 0.415 4 P HA -0.156 nan 4.420 nan 0.000 0.217 4 P C 1.404 178.527 177.300 -0.295 0.000 1.150 4 P CA 0.991 63.970 63.100 -0.201 0.000 0.832 4 P CB -0.163 31.440 31.700 -0.161 0.000 0.787 5 L N -0.250 120.708 121.223 -0.440 0.000 2.046 5 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 5 L C 2.356 178.972 176.870 -0.424 0.000 1.077 5 L CA 1.668 56.219 54.840 -0.481 0.000 0.747 5 L CB -1.827 39.854 42.059 -0.631 0.000 0.896 5 L HN -0.150 nan 8.230 nan 0.000 0.432 6 L N -0.410 120.397 121.223 -0.694 0.000 2.083 6 L HA -0.169 4.170 4.340 -0.000 0.000 0.209 6 L C 2.003 178.800 176.870 -0.122 0.000 1.083 6 L CA 1.816 56.416 54.840 -0.400 0.000 0.752 6 L CB -1.014 40.802 42.059 -0.405 0.000 0.899 6 L HN 0.304 nan 8.230 nan 0.000 0.433 7 D N 0.005 120.315 120.400 -0.149 0.000 2.117 7 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 7 D C 2.200 178.476 176.300 -0.040 0.000 0.987 7 D CA 1.584 55.539 54.000 -0.075 0.000 0.829 7 D CB -0.210 40.541 40.800 -0.081 0.000 0.961 7 D HN 0.504 nan 8.370 nan 0.000 0.460 8 A N 0.021 122.802 122.820 -0.064 0.000 1.898 8 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 8 A C 2.184 179.923 177.584 0.259 0.000 1.181 8 A CA 1.112 53.138 52.037 -0.018 0.000 0.620 8 A CB -0.998 17.837 19.000 -0.276 0.000 0.819 8 A HN 0.319 nan 8.150 nan 0.000 0.442 9 Y N 0.653 121.102 120.300 0.248 0.000 2.181 9 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 9 Y C 2.272 178.215 175.900 0.072 0.000 1.146 9 Y CA 1.854 60.143 58.100 0.316 0.000 1.164 9 Y CB -0.353 38.184 38.460 0.129 0.000 0.982 9 Y HN 0.058 nan 8.280 nan 0.000 0.515 10 V N 0.591 120.436 119.914 -0.115 0.000 2.407 10 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 10 V C 2.319 178.310 176.094 -0.171 0.000 1.055 10 V CA 2.116 64.312 62.300 -0.173 0.000 1.049 10 V CB -0.493 31.313 31.823 -0.028 0.000 0.662 10 V HN 0.372 nan 8.190 nan 0.000 0.455 11 E N 0.577 120.731 120.200 -0.077 0.000 2.072 11 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 11 E C 2.505 179.063 176.600 -0.069 0.000 0.985 11 E CA 1.580 57.950 56.400 -0.049 0.000 0.801 11 E CB -0.503 29.200 29.700 0.006 0.000 0.750 11 E HN 0.736 nan 8.360 nan 0.000 0.452 12 S N 0.449 116.132 115.700 -0.028 0.000 2.469 12 S HA -0.005 4.465 4.470 -0.000 0.000 0.238 12 S C 1.832 176.277 174.600 -0.258 0.000 0.998 12 S CA 0.913 59.113 58.200 -0.001 0.000 0.957 12 S CB -0.002 63.316 63.200 0.197 0.000 0.764 12 S HN 0.195 nan 8.310 nan 0.000 0.514 13 A N 1.323 123.773 122.820 -0.616 0.000 2.275 13 A HA 0.448 4.768 4.320 -0.000 0.000 0.212 13 A C 1.088 178.286 177.584 -0.643 0.000 1.201 13 A CA 0.221 51.487 52.037 -1.285 0.000 0.843 13 A CB -0.371 17.823 19.000 -1.342 0.000 0.873 13 A HN 0.660 nan 8.150 nan 0.000 0.492 14 S N 1.105 116.636 115.700 -0.281 0.000 2.499 14 S HA 0.682 5.152 4.470 -0.000 0.000 0.279 14 S C -0.106 174.466 174.600 -0.047 0.000 1.219 14 S CA -0.391 57.732 58.200 -0.129 0.000 1.062 14 S CB 0.391 63.544 63.200 -0.078 0.000 0.978 14 S HN 0.775 nan 8.310 nan 0.000 0.489 15 I N -0.866 119.692 120.570 -0.020 0.000 3.195 15 I HA 0.576 4.745 4.170 -0.000 0.000 0.313 15 I C -0.665 175.444 176.117 -0.014 0.000 1.237 15 I CA -1.287 60.018 61.300 0.007 0.000 0.963 15 I CB 1.849 39.876 38.000 0.045 0.000 1.278 15 I HN 0.554 nan 8.210 nan 0.000 0.460 16 E N 2.099 122.288 120.200 -0.018 0.000 2.404 16 E HA 0.216 4.565 4.350 -0.000 0.000 0.261 16 E C -0.997 175.579 176.600 -0.040 0.000 1.074 16 E CA -0.488 55.895 56.400 -0.028 0.000 0.917 16 E CB 0.621 30.303 29.700 -0.030 0.000 0.965 16 E HN 0.468 nan 8.360 nan 0.000 0.433 17 K N 1.240 121.615 120.400 -0.042 0.000 2.218 17 K HA 0.197 4.517 4.320 -0.000 0.000 0.276 17 K C 0.500 177.063 176.600 -0.062 0.000 1.022 17 K CA -0.787 55.468 56.287 -0.053 0.000 0.946 17 K CB 0.512 32.987 32.500 -0.042 0.000 1.000 17 K HN 0.306 nan 8.250 nan 0.000 0.468 18 M N 2.872 122.424 119.600 -0.080 0.000 2.487 18 M HA -0.145 4.335 4.480 -0.000 0.000 0.398 18 M C 1.178 177.437 176.300 -0.068 0.000 1.685 18 M CA 0.455 55.702 55.300 -0.089 0.000 0.988 18 M CB -0.321 32.220 32.600 -0.099 0.000 2.129 18 M HN 0.991 nan 8.290 nan 0.000 0.485 19 A N 4.264 127.044 122.820 -0.066 0.000 1.873 19 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 19 A C 1.255 178.812 177.584 -0.045 0.000 1.193 19 A CA 2.030 54.037 52.037 -0.051 0.000 0.629 19 A CB -0.105 18.865 19.000 -0.050 0.000 0.826 19 A HN 0.722 nan 8.150 nan 0.000 0.447 20 S N -1.645 114.024 115.700 -0.051 0.000 2.561 20 S HA 0.405 4.875 4.470 -0.000 0.000 0.303 20 S C -0.059 174.513 174.600 -0.047 0.000 1.110 20 S CA -0.635 57.539 58.200 -0.043 0.000 1.034 20 S CB 1.287 64.464 63.200 -0.039 0.000 1.010 20 S HN 0.354 nan 8.310 nan 0.000 0.482 21 K N 3.195 123.573 120.400 -0.037 0.000 3.354 21 K HA 0.035 4.355 4.320 -0.000 0.000 0.295 21 K C 0.118 176.699 176.600 -0.032 0.000 0.831 21 K CA 0.332 56.598 56.287 -0.035 0.000 1.056 21 K CB -0.794 31.692 32.500 -0.024 0.000 1.090 21 K HN 0.535 nan 8.250 nan 0.000 0.410 22 S N -0.273 115.403 115.700 -0.040 0.000 2.422 22 S HA 0.298 4.768 4.470 -0.000 0.000 0.226 22 S C -2.647 171.925 174.600 -0.046 0.000 1.242 22 S CA -1.391 56.789 58.200 -0.033 0.000 1.231 22 S CB 0.533 63.717 63.200 -0.027 0.000 1.067 22 S HN 0.114 nan 8.310 nan 0.000 0.462 23 P HA 0.185 nan 4.420 nan 0.000 0.262 23 P C -2.253 175.027 177.300 -0.033 0.000 1.199 23 P CA -0.591 62.459 63.100 -0.083 0.000 0.763 23 P CB -0.080 31.565 31.700 -0.091 0.000 0.790 24 P HA 0.034 nan 4.420 nan 0.000 0.267 24 P C -2.463 174.907 177.300 0.117 0.000 1.200 24 P CA -1.247 61.880 63.100 0.044 0.000 0.772 24 P CB -0.494 31.239 31.700 0.055 0.000 0.855 25 P HA 0.107 nan 4.420 nan 0.000 0.268 25 P C -0.791 176.537 177.300 0.047 0.000 1.204 25 P CA 0.124 63.261 63.100 0.060 0.000 0.768 25 P CB 0.480 32.205 31.700 0.041 0.000 0.842 26 L N 3.742 124.958 121.223 -0.012 0.000 2.406 26 L HA 0.503 4.842 4.340 -0.000 0.000 0.272 26 L C -0.795 176.007 176.870 -0.114 0.000 0.980 26 L CA -0.754 54.015 54.840 -0.117 0.000 0.831 26 L CB 1.867 43.738 42.059 -0.313 0.000 1.253 26 L HN 0.064 nan 8.230 nan 0.000 0.406 27 K N 5.984 126.316 120.400 -0.113 0.000 2.263 27 K HA 0.643 4.963 4.320 -0.000 0.000 0.272 27 K C -1.022 175.480 176.600 -0.164 0.000 1.033 27 K CA -0.001 56.154 56.287 -0.220 0.000 0.884 27 K CB 1.184 33.536 32.500 -0.246 0.000 1.107 27 K HN 0.552 nan 8.250 nan 0.000 0.460 28 I N 2.441 122.920 120.570 -0.152 0.000 2.406 28 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 28 I C -0.149 175.983 176.117 0.025 0.000 0.999 28 I CA -1.198 60.116 61.300 0.023 0.000 1.124 28 I CB 1.966 40.026 38.000 0.099 0.000 1.289 28 I HN 0.545 nan 8.210 nan 0.000 0.441 29 A N 6.770 129.655 122.820 0.108 0.000 2.331 29 A HA 0.760 5.080 4.320 -0.000 0.000 0.283 29 A C -0.151 177.391 177.584 -0.069 0.000 1.142 29 A CA -0.372 51.720 52.037 0.092 0.000 0.812 29 A CB 0.891 20.018 19.000 0.212 0.000 1.074 29 A HN 0.640 nan 8.150 nan 0.000 0.497 30 V N -1.084 118.683 119.914 -0.244 0.000 3.156 30 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 30 V C 0.483 176.128 176.094 -0.749 0.000 1.208 30 V CA -0.803 61.134 62.300 -0.606 0.000 1.063 30 V CB 0.868 32.147 31.823 -0.907 0.000 1.098 30 V HN 1.925 nan 8.190 nan 0.000 0.452 31 A N 1.608 123.672 122.820 -1.261 0.000 2.583 31 A HA 0.096 4.415 4.320 -0.000 0.000 0.249 31 A C 1.017 178.112 177.584 -0.816 0.000 1.035 31 A CA 0.524 51.846 52.037 -1.191 0.000 0.777 31 A CB -0.825 16.938 19.000 -2.062 0.000 0.942 31 A HN 0.904 nan 8.150 nan 0.000 0.516 32 N N 2.231 120.720 118.700 -0.352 0.000 2.309 32 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 32 N C 1.589 177.098 175.510 -0.001 0.000 1.018 32 N CA 1.729 54.719 53.050 -0.101 0.000 0.876 32 N CB -0.198 38.324 38.487 0.058 0.000 0.972 32 N HN 1.000 nan 8.380 nan 0.000 0.434 33 W N -0.671 120.629 121.300 -0.000 0.000 2.584 33 W HA 0.103 4.763 4.660 -0.000 0.000 0.264 33 W C -0.384 176.254 176.519 0.198 0.000 1.264 33 W CA -0.851 56.543 57.345 0.081 0.000 1.306 33 W CB -1.069 28.437 29.460 0.076 0.000 1.110 33 W HN -0.145 nan 8.180 nan 0.000 0.606 34 W N 3.163 124.057 121.300 -0.677 0.000 2.409 34 W HA 0.279 4.939 4.660 -0.000 0.000 0.338 34 W C 1.015 177.422 176.519 -0.187 0.000 1.273 34 W CA 0.663 57.635 57.345 -0.622 0.000 1.299 34 W CB -0.102 28.963 29.460 -0.659 0.000 1.192 34 W HN -0.110 nan 8.180 nan 0.000 0.565 35 G N 2.508 111.372 108.800 0.107 0.000 2.557 35 G HA2 0.121 4.081 3.960 -0.000 0.000 0.302 35 G HA3 0.121 4.081 3.960 -0.000 0.000 0.302 35 G C 0.365 175.273 174.900 0.013 0.000 1.311 35 G CA -0.477 44.670 45.100 0.079 0.000 1.030 35 G HN 0.354 nan 8.290 nan 0.000 0.509 36 D N -0.642 119.766 120.400 0.013 0.000 2.218 36 D HA -0.069 4.570 4.640 -0.000 0.000 0.204 36 D C 2.145 178.409 176.300 -0.060 0.000 0.976 36 D CA 0.930 54.924 54.000 -0.010 0.000 0.853 36 D CB 0.168 40.971 40.800 0.005 0.000 0.939 36 D HN 0.601 nan 8.370 nan 0.000 0.481 37 E N 0.344 120.502 120.200 -0.070 0.000 2.017 37 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 37 E C 1.907 178.382 176.600 -0.210 0.000 0.997 37 E CA 0.984 57.320 56.400 -0.106 0.000 0.804 37 E CB 0.029 29.682 29.700 -0.078 0.000 0.757 37 E HN 0.208 nan 8.360 nan 0.000 0.448 38 E N 0.609 120.610 120.200 -0.332 0.000 2.118 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 38 E C 1.943 178.114 176.600 -0.716 0.000 0.992 38 E CA 0.747 56.714 56.400 -0.722 0.000 0.804 38 E CB -0.064 28.851 29.700 -1.309 0.000 0.741 38 E HN 0.241 nan 8.360 nan 0.000 0.458 39 I N 0.777 121.143 120.570 -0.339 0.000 2.315 39 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 39 I C 2.199 178.243 176.117 -0.121 0.000 1.117 39 I CA 1.233 62.467 61.300 -0.109 0.000 1.404 39 I CB -0.675 37.347 38.000 0.037 0.000 1.071 39 I HN 0.138 nan 8.210 nan 0.000 0.419 40 K N 0.935 121.250 120.400 -0.141 0.000 2.025 40 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 40 K C 2.097 178.609 176.600 -0.147 0.000 1.049 40 K CA 1.588 57.799 56.287 -0.127 0.000 0.933 40 K CB -0.034 32.410 32.500 -0.094 0.000 0.714 40 K HN 0.279 nan 8.250 nan 0.000 0.438 41 E N -0.234 119.861 120.200 -0.175 0.000 2.058 41 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 41 E C 1.899 178.435 176.600 -0.107 0.000 0.997 41 E CA 1.225 57.537 56.400 -0.147 0.000 0.801 41 E CB -0.219 29.356 29.700 -0.208 0.000 0.746 41 E HN 0.302 nan 8.360 nan 0.000 0.450 42 F N 1.758 121.503 119.950 -0.341 0.000 2.171 42 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 42 F C 1.888 177.515 175.800 -0.288 0.000 1.090 42 F CA 1.398 59.262 58.000 -0.227 0.000 1.293 42 F CB 0.020 38.936 39.000 -0.140 0.000 1.013 42 F HN -0.105 nan 8.300 nan 0.000 0.486 43 K N -0.375 119.739 120.400 -0.478 0.000 2.515 43 K HA -0.116 4.204 4.320 -0.000 0.000 0.196 43 K C 1.090 177.334 176.600 -0.594 0.000 1.038 43 K CA 0.674 56.309 56.287 -1.087 0.000 0.967 43 K CB -0.273 31.778 32.500 -0.748 0.000 0.780 43 K HN 0.280 nan 8.250 nan 0.000 0.483 44 N N 1.132 119.679 118.700 -0.254 0.000 2.187 44 N HA -0.006 4.734 4.740 -0.000 0.000 0.212 44 N C -0.375 175.201 175.510 0.110 0.000 1.152 44 N CA 0.011 53.053 53.050 -0.013 0.000 0.872 44 N CB 0.697 39.221 38.487 0.061 0.000 1.025 44 N HN 0.110 nan 8.380 nan 0.000 0.514 45 S N -1.082 114.591 115.700 -0.046 0.000 2.652 45 S HA 0.160 4.630 4.470 -0.000 0.000 0.270 45 S C 1.460 175.884 174.600 -0.294 0.000 1.243 45 S CA -0.614 57.569 58.200 -0.028 0.000 0.999 45 S CB 1.911 65.099 63.200 -0.019 0.000 0.973 45 S HN -0.113 nan 8.310 nan 0.000 0.544 46 V N 1.460 121.140 119.914 -0.390 0.000 2.515 46 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 46 V C 2.052 177.996 176.094 -0.250 0.000 1.058 46 V CA 1.871 63.840 62.300 -0.553 0.000 1.064 46 V CB -0.691 30.999 31.823 -0.221 0.000 0.675 46 V HN 0.845 nan 8.190 nan 0.000 0.461 47 L N -0.326 120.815 121.223 -0.135 0.000 2.046 47 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 47 L C 2.221 178.895 176.870 -0.327 0.000 1.077 47 L CA 2.599 57.324 54.840 -0.192 0.000 0.747 47 L CB -1.120 40.894 42.059 -0.074 0.000 0.896 47 L HN 0.539 nan 8.230 nan 0.000 0.432 48 Y N -1.120 118.884 120.300 -0.493 0.000 2.224 48 Y HA -0.306 4.244 4.550 -0.000 0.000 0.289 48 Y C 2.345 178.081 175.900 -0.273 0.000 1.146 48 Y CA 1.996 59.802 58.100 -0.490 0.000 1.182 48 Y CB -0.396 37.666 38.460 -0.664 0.000 0.983 48 Y HN 0.296 nan 8.280 nan 0.000 0.524 49 F N -0.044 119.779 119.950 -0.211 0.000 2.113 49 F HA -0.230 4.296 4.527 -0.000 0.000 0.297 49 F C 2.029 177.639 175.800 -0.316 0.000 1.103 49 F CA 1.778 59.664 58.000 -0.189 0.000 1.248 49 F CB -0.311 38.563 39.000 -0.210 0.000 0.999 49 F HN -0.014 nan 8.300 nan 0.000 0.475 50 I N 0.267 120.536 120.570 -0.502 0.000 2.226 50 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 50 I C 2.223 178.054 176.117 -0.477 0.000 1.100 50 I CA 1.320 62.192 61.300 -0.712 0.000 1.374 50 I CB -0.478 37.056 38.000 -0.775 0.000 1.057 50 I HN 0.200 nan 8.210 nan 0.000 0.413 51 L N 0.172 121.134 121.223 -0.435 0.000 2.093 51 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 51 L C 2.688 179.403 176.870 -0.258 0.000 1.085 51 L CA 1.429 56.087 54.840 -0.304 0.000 0.755 51 L CB -0.657 41.125 42.059 -0.462 0.000 0.904 51 L HN 0.356 nan 8.230 nan 0.000 0.435 52 S N -0.991 114.453 115.700 -0.428 0.000 2.500 52 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 52 S C 1.725 176.156 174.600 -0.281 0.000 0.989 52 S CA 0.581 58.572 58.200 -0.348 0.000 0.951 52 S CB -0.229 62.775 63.200 -0.328 0.000 0.759 52 S HN 0.420 nan 8.310 nan 0.000 0.523 53 Q N 0.454 120.052 119.800 -0.337 0.000 2.435 53 Q HA 0.200 4.540 4.340 -0.000 0.000 0.207 53 Q C 1.258 177.108 176.000 -0.251 0.000 0.956 53 Q CA 0.561 56.189 55.803 -0.291 0.000 0.917 53 Q CB -0.061 28.501 28.738 -0.293 0.000 0.997 53 Q HN 0.546 nan 8.270 nan 0.000 0.497 54 R N -1.381 118.945 120.500 -0.290 0.000 2.544 54 R HA 0.239 4.579 4.340 -0.000 0.000 0.303 54 R C -0.332 175.540 176.300 -0.713 0.000 0.939 54 R CA 0.086 55.887 56.100 -0.499 0.000 1.102 54 R CB 0.994 30.909 30.300 -0.641 0.000 1.440 54 R HN 0.122 nan 8.270 nan 0.000 0.532 55 Y N -0.759 119.440 120.300 -0.168 0.000 2.615 55 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 55 Y C -0.015 175.794 175.900 -0.151 0.000 1.089 55 Y CA -0.889 57.125 58.100 -0.144 0.000 1.049 55 Y CB 1.734 40.099 38.460 -0.159 0.000 1.296 55 Y HN -0.330 nan 8.280 nan 0.000 0.470 56 T N 3.570 118.163 114.554 0.064 0.000 2.781 56 T HA 0.506 4.856 4.350 -0.000 0.000 0.305 56 T C -0.176 174.524 174.700 0.001 0.000 1.001 56 T CA -0.357 61.750 62.100 0.011 0.000 0.950 56 T CB -0.524 68.355 68.868 0.019 0.000 0.955 56 T HN 0.287 nan 8.240 nan 0.000 0.471 57 I N 2.850 123.389 120.570 -0.051 0.000 2.428 57 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 57 I C 0.646 176.778 176.117 0.025 0.000 1.019 57 I CA -0.312 60.947 61.300 -0.069 0.000 1.351 57 I CB 1.108 38.966 38.000 -0.237 0.000 1.412 57 I HN 0.412 nan 8.210 nan 0.000 0.513 58 T N 6.779 121.338 114.554 0.010 0.000 2.848 58 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 58 T C -0.306 174.395 174.700 0.002 0.000 0.995 58 T CA -0.553 61.572 62.100 0.041 0.000 0.970 58 T CB 1.213 70.094 68.868 0.022 0.000 0.976 58 T HN 0.264 nan 8.240 nan 0.000 0.441 59 L N 3.542 124.833 121.223 0.113 0.000 2.334 59 L HA 0.575 4.915 4.340 -0.000 0.000 0.275 59 L C -0.335 176.663 176.870 0.213 0.000 1.036 59 L CA -1.001 53.912 54.840 0.122 0.000 0.807 59 L CB 0.921 43.100 42.059 0.200 0.000 1.231 59 L HN 0.556 nan 8.230 nan 0.000 0.438 60 H N 1.719 120.833 119.070 0.073 0.000 2.529 60 H HA 0.352 4.907 4.556 -0.000 0.000 0.348 60 H C -0.619 174.727 175.328 0.030 0.000 1.079 60 H CA -0.620 55.466 56.048 0.064 0.000 1.198 60 H CB 2.177 31.992 29.762 0.088 0.000 1.521 60 H HN 0.521 nan 8.280 nan 0.000 0.514 61 Q N 1.261 121.143 119.800 0.136 0.000 2.112 61 Q HA 0.125 4.465 4.340 -0.000 0.000 0.222 61 Q C -0.122 175.918 176.000 0.066 0.000 0.798 61 Q CA -0.227 55.611 55.803 0.058 0.000 1.060 61 Q CB 1.011 29.762 28.738 0.021 0.000 1.184 61 Q HN 0.313 nan 8.270 nan 0.000 0.475 62 N N 1.652 120.382 118.700 0.050 0.000 2.437 62 N HA 0.146 4.885 4.740 -0.000 0.000 0.259 62 N C -1.847 173.644 175.510 -0.031 0.000 0.983 62 N CA -1.942 51.101 53.050 -0.013 0.000 0.937 62 N CB 1.562 39.999 38.487 -0.084 0.000 1.122 62 N HN -0.076 nan 8.380 nan 0.000 0.499 63 P HA -0.065 nan 4.420 nan 0.000 0.220 63 P C -0.281 176.797 177.300 -0.369 0.000 1.148 63 P CA 1.072 64.002 63.100 -0.283 0.000 0.803 63 P CB 0.255 31.827 31.700 -0.214 0.000 0.782 64 N N 0.274 118.821 118.700 -0.255 0.000 2.597 64 N HA 0.116 4.856 4.740 -0.000 0.000 0.269 64 N C -0.153 175.166 175.510 -0.317 0.000 1.204 64 N CA -0.015 52.863 53.050 -0.286 0.000 0.947 64 N CB 0.033 38.398 38.487 -0.203 0.000 1.258 64 N HN 0.287 nan 8.380 nan 0.000 0.508 65 E N -0.033 119.978 120.200 -0.316 0.000 2.317 65 E HA 0.283 4.633 4.350 -0.000 0.000 0.270 65 E C -0.912 175.586 176.600 -0.170 0.000 0.885 65 E CA -0.755 55.478 56.400 -0.278 0.000 0.760 65 E CB 1.733 31.232 29.700 -0.336 0.000 1.227 65 E HN 0.062 nan 8.360 nan 0.000 0.434 66 F N 0.938 120.907 119.950 0.032 0.000 2.389 66 F HA 0.316 4.843 4.527 -0.000 0.000 0.337 66 F C 0.766 176.706 175.800 0.233 0.000 1.112 66 F CA 0.219 58.276 58.000 0.095 0.000 1.192 66 F CB 1.270 40.310 39.000 0.066 0.000 1.185 66 F HN 0.190 nan 8.300 nan 0.000 0.552 67 S N 0.674 116.609 115.700 0.393 0.000 2.588 67 S HA 0.201 4.671 4.470 -0.000 0.000 0.275 67 S C -0.052 174.649 174.600 0.169 0.000 1.130 67 S CA -0.829 57.529 58.200 0.263 0.000 0.855 67 S CB 1.864 65.218 63.200 0.255 0.000 1.116 67 S HN 0.582 nan 8.310 nan 0.000 0.472 68 D N 0.659 121.110 120.400 0.085 0.000 2.194 68 D HA 0.155 4.795 4.640 -0.000 0.000 0.204 68 D C 0.120 176.466 176.300 0.076 0.000 0.964 68 D CA 1.133 55.166 54.000 0.055 0.000 0.846 68 D CB 0.279 41.077 40.800 -0.003 0.000 0.962 68 D HN 0.266 nan 8.370 nan 0.000 0.490 69 L N 0.287 121.573 121.223 0.105 0.000 2.409 69 L HA 0.425 4.765 4.340 -0.000 0.000 0.262 69 L C -0.911 176.062 176.870 0.171 0.000 0.992 69 L CA -0.878 54.043 54.840 0.135 0.000 0.817 69 L CB 3.291 45.471 42.059 0.202 0.000 1.350 69 L HN -0.378 nan 8.230 nan 0.000 0.411 70 V N 1.908 121.891 119.914 0.115 0.000 2.409 70 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 70 V C -0.487 175.629 176.094 0.036 0.000 1.020 70 V CA -0.326 62.027 62.300 0.089 0.000 0.848 70 V CB 1.620 33.468 31.823 0.042 0.000 0.990 70 V HN 0.418 nan 8.190 nan 0.000 0.430 71 F N 2.235 122.178 119.950 -0.011 0.000 2.452 71 F HA 0.826 5.353 4.527 -0.000 0.000 0.353 71 F C 1.393 177.184 175.800 -0.014 0.000 1.089 71 F CA 1.307 59.327 58.000 0.032 0.000 1.080 71 F CB 1.364 40.353 39.000 -0.018 0.000 1.399 71 F HN 0.770 nan 8.300 nan 0.000 0.492 72 G N 1.654 110.688 108.800 0.390 0.000 2.536 72 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.280 72 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.280 72 G C -0.539 174.317 174.900 -0.073 0.000 1.152 72 G CA 0.526 45.705 45.100 0.132 0.000 0.970 72 G HN 1.038 nan 8.290 nan 0.000 0.549 73 N N 1.249 119.941 118.700 -0.013 0.000 3.029 73 N HA 0.417 5.157 4.740 -0.000 0.000 0.198 73 N C -1.720 173.882 175.510 0.152 0.000 1.444 73 N CA 0.014 53.096 53.050 0.054 0.000 0.784 73 N CB 0.754 39.153 38.487 -0.146 0.000 1.539 73 N HN 0.714 nan 8.380 nan 0.000 0.582 85 Q N 1.840 121.635 119.800 -0.008 0.000 2.112 85 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 85 Q C 0.842 176.647 176.000 -0.325 0.000 0.987 85 Q CA 2.013 57.715 55.803 -0.168 0.000 0.858 85 Q CB -0.133 28.537 28.738 -0.113 0.000 0.905 85 Q HN 0.399 nan 8.270 nan 0.000 0.420 86 N N -0.993 117.635 118.700 -0.121 0.000 2.275 86 N HA 0.335 5.075 4.740 -0.000 0.000 0.236 86 N C -1.009 174.594 175.510 0.156 0.000 1.154 86 N CA -0.121 52.966 53.050 0.062 0.000 0.866 86 N CB 0.418 38.961 38.487 0.093 0.000 1.093 86 N HN 0.194 nan 8.380 nan 0.000 0.515 87 A N 0.600 123.460 122.820 0.067 0.000 2.298 87 A HA 0.323 4.643 4.320 -0.000 0.000 0.302 87 A C 0.015 177.712 177.584 0.189 0.000 1.177 87 A CA -0.443 51.683 52.037 0.149 0.000 0.912 87 A CB 0.557 19.650 19.000 0.155 0.000 1.331 87 A HN 0.215 nan 8.150 nan 0.000 0.504 88 K N 1.006 121.510 120.400 0.173 0.000 2.220 88 K HA 0.162 4.481 4.320 -0.000 0.000 0.283 88 K C -0.494 176.208 176.600 0.171 0.000 1.098 88 K CA 0.070 56.477 56.287 0.199 0.000 0.928 88 K CB -0.071 32.518 32.500 0.149 0.000 1.214 88 K HN 0.540 nan 8.250 nan 0.000 0.442 89 R N 2.150 122.760 120.500 0.185 0.000 2.308 89 R HA 0.280 4.620 4.340 -0.000 0.000 0.305 89 R C -0.661 175.815 176.300 0.294 0.000 1.053 89 R CA -0.686 55.497 56.100 0.139 0.000 0.957 89 R CB 1.427 31.676 30.300 -0.085 0.000 1.022 89 R HN 0.175 nan 8.270 nan 0.000 0.461 90 V N 4.590 124.597 119.914 0.156 0.000 2.444 90 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 90 V C -0.631 175.509 176.094 0.077 0.000 1.022 90 V CA -0.829 61.485 62.300 0.023 0.000 0.850 90 V CB 1.309 32.789 31.823 -0.571 0.000 0.992 90 V HN 0.578 nan 8.190 nan 0.000 0.426 91 F N 6.307 126.180 119.950 -0.130 0.000 2.420 91 F HA 0.648 5.175 4.527 -0.000 0.000 0.352 91 F C -1.015 174.768 175.800 -0.029 0.000 1.108 91 F CA -0.225 57.457 58.000 -0.530 0.000 1.162 91 F CB 0.649 39.091 39.000 -0.930 0.000 1.118 91 F HN 0.528 nan 8.300 nan 0.000 0.510 92 Y N 5.442 125.370 120.300 -0.619 0.000 2.330 92 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 92 Y C -1.133 174.509 175.900 -0.429 0.000 1.093 92 Y CA -0.980 56.957 58.100 -0.273 0.000 1.103 92 Y CB 1.276 39.893 38.460 0.262 0.000 1.183 92 Y HN 0.719 nan 8.280 nan 0.000 0.433 93 T N 2.491 116.820 114.554 -0.374 0.000 2.896 93 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 93 T C 0.672 175.303 174.700 -0.116 0.000 1.108 93 T CA 0.041 61.957 62.100 -0.307 0.000 1.004 93 T CB 1.366 70.061 68.868 -0.288 0.000 1.159 93 T HN 0.778 nan 8.240 nan 0.000 0.499 94 G N 1.335 110.105 108.800 -0.050 0.000 2.603 94 G HA2 0.131 4.091 3.960 -0.000 0.000 0.214 94 G HA3 0.131 4.091 3.960 -0.000 0.000 0.214 94 G C 0.423 175.438 174.900 0.193 0.000 1.140 94 G CA 0.068 45.200 45.100 0.054 0.000 0.800 94 G HN 0.665 nan 8.290 nan 0.000 0.533 95 E N 0.720 121.015 120.200 0.160 0.000 2.410 95 E HA -0.013 4.337 4.350 -0.000 0.000 0.255 95 E C -0.368 176.308 176.600 0.127 0.000 1.194 95 E CA -0.341 56.152 56.400 0.154 0.000 0.955 95 E CB 0.424 30.191 29.700 0.112 0.000 0.988 95 E HN 0.141 nan 8.360 nan 0.000 0.461 96 N N 1.530 120.095 118.700 -0.225 0.000 3.034 96 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 96 N C -1.167 174.345 175.510 0.002 0.000 1.166 96 N CA 0.109 52.730 53.050 -0.715 0.000 1.081 96 N CB -0.013 37.648 38.487 -1.377 0.000 1.378 96 N HN 0.424 nan 8.380 nan 0.000 0.520 97 E N 1.076 121.520 120.200 0.406 0.000 2.278 97 E HA 0.307 4.656 4.350 -0.000 0.000 0.272 97 E C -1.071 175.712 176.600 0.306 0.000 0.890 97 E CA -0.569 56.022 56.400 0.318 0.000 0.770 97 E CB 0.981 30.857 29.700 0.294 0.000 1.212 97 E HN 0.258 nan 8.360 nan 0.000 0.415 98 S N 4.091 119.834 115.700 0.072 0.000 2.592 98 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 98 S C -2.337 171.972 174.600 -0.484 0.000 1.326 98 S CA -0.984 57.104 58.200 -0.186 0.000 1.024 98 S CB 0.729 63.827 63.200 -0.171 0.000 0.921 98 S HN 0.456 nan 8.310 nan 0.000 0.527 99 P HA 0.204 nan 4.420 nan 0.000 0.275 99 P C -0.875 175.784 177.300 -1.068 0.000 1.228 99 P CA -0.544 61.493 63.100 -1.771 0.000 0.786 99 P CB 0.201 30.791 31.700 -1.851 0.000 0.927 100 N N 1.497 119.744 118.700 -0.754 0.000 2.469 100 N HA 0.160 4.900 4.740 -0.000 0.000 0.239 100 N C -0.010 175.429 175.510 -0.119 0.000 1.053 100 N CA -0.357 52.551 53.050 -0.237 0.000 0.937 100 N CB -0.186 38.315 38.487 0.023 0.000 1.163 100 N HN 0.191 nan 8.380 nan 0.000 0.509 101 F N 1.825 121.806 119.950 0.051 0.000 2.802 101 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 101 F C 1.800 177.676 175.800 0.126 0.000 1.168 101 F CA 0.078 58.157 58.000 0.130 0.000 1.433 101 F CB -0.029 39.102 39.000 0.219 0.000 1.115 101 F HN 0.595 nan 8.300 nan 0.000 0.582 102 N N 0.231 119.069 118.700 0.230 0.000 2.300 102 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 102 N C 1.809 177.388 175.510 0.114 0.000 1.016 102 N CA 1.101 54.245 53.050 0.158 0.000 0.876 102 N CB -0.100 38.450 38.487 0.106 0.000 0.979 102 N HN 0.345 nan 8.380 nan 0.000 0.432 103 L N -0.952 120.312 121.223 0.068 0.000 2.298 103 L HA 0.216 4.556 4.340 -0.000 0.000 0.209 103 L C -0.015 176.643 176.870 -0.353 0.000 1.084 103 L CA 0.317 55.063 54.840 -0.157 0.000 0.816 103 L CB -0.058 41.843 42.059 -0.265 0.000 0.967 103 L HN -0.093 nan 8.230 nan 0.000 0.460 104 F N 0.235 120.221 119.950 0.060 0.000 2.436 104 F HA 0.217 4.744 4.527 -0.000 0.000 0.340 104 F C 1.249 177.128 175.800 0.133 0.000 1.113 104 F CA -0.710 57.341 58.000 0.086 0.000 1.022 104 F CB 1.127 40.158 39.000 0.052 0.000 1.128 104 F HN -0.102 nan 8.300 nan 0.000 0.466 105 D N 1.742 122.293 120.400 0.251 0.000 2.144 105 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 105 D C -0.299 175.777 176.300 -0.374 0.000 0.978 105 D CA 1.799 55.807 54.000 0.014 0.000 0.833 105 D CB 0.170 41.014 40.800 0.074 0.000 0.961 105 D HN 0.338 nan 8.370 nan 0.000 0.470 106 Y N -0.795 119.666 120.300 0.269 0.000 2.609 106 Y HA 0.559 5.108 4.550 -0.000 0.000 0.342 106 Y C -0.279 175.808 175.900 0.312 0.000 1.058 106 Y CA -1.151 57.092 58.100 0.238 0.000 1.055 106 Y CB 2.209 40.675 38.460 0.011 0.000 1.292 106 Y HN -0.192 nan 8.280 nan 0.000 0.476 107 A N 1.541 124.698 122.820 0.562 0.000 2.549 107 A HA 0.856 5.175 4.320 -0.000 0.000 0.297 107 A C -1.841 175.892 177.584 0.248 0.000 1.061 107 A CA -0.583 51.709 52.037 0.425 0.000 0.690 107 A CB 1.189 20.373 19.000 0.307 0.000 1.287 107 A HN 0.660 nan 8.150 nan 0.000 0.402 108 I N 1.458 122.134 120.570 0.176 0.000 2.447 108 I HA 0.655 4.825 4.170 -0.000 0.000 0.287 108 I C 0.583 176.807 176.117 0.178 0.000 1.023 108 I CA -0.045 61.189 61.300 -0.110 0.000 1.083 108 I CB 2.271 40.147 38.000 -0.207 0.000 1.245 108 I HN 0.936 nan 8.210 nan 0.000 0.434 109 G N 3.820 112.673 108.800 0.089 0.000 2.731 109 G HA2 0.353 4.313 3.960 -0.000 0.000 0.309 109 G HA3 0.353 4.313 3.960 -0.000 0.000 0.309 109 G C -0.456 174.612 174.900 0.281 0.000 1.273 109 G CA -0.428 44.864 45.100 0.319 0.000 0.798 109 G HN 0.488 nan 8.290 nan 0.000 0.509 110 F N -0.766 119.419 119.950 0.391 0.000 2.717 110 F HA 0.429 4.956 4.527 -0.000 0.000 0.297 110 F C 0.163 176.172 175.800 0.349 0.000 1.113 110 F CA -0.749 57.454 58.000 0.337 0.000 1.319 110 F CB -0.030 39.200 39.000 0.383 0.000 1.097 110 F HN 0.061 nan 8.300 nan 0.000 0.595 111 D N 2.938 123.044 120.400 -0.491 0.000 2.472 111 D HA -0.035 4.604 4.640 -0.000 0.000 0.237 111 D C -0.188 176.158 176.300 0.076 0.000 1.141 111 D CA 0.478 54.334 54.000 -0.241 0.000 0.875 111 D CB 0.728 41.255 40.800 -0.455 0.000 1.192 111 D HN 0.483 nan 8.370 nan 0.000 0.450 112 E N 1.751 122.021 120.200 0.117 0.000 1.861 112 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 112 E C -0.202 176.411 176.600 0.022 0.000 1.137 112 E CA -0.160 56.338 56.400 0.163 0.000 0.944 112 E CB 0.591 30.420 29.700 0.216 0.000 1.092 112 E HN 0.272 nan 8.360 nan 0.000 0.420 113 L N 1.175 122.375 121.223 -0.037 0.000 2.465 113 L HA 0.586 4.926 4.340 -0.000 0.000 0.257 113 L C -1.873 174.969 176.870 -0.046 0.000 0.988 113 L CA -0.908 53.828 54.840 -0.173 0.000 0.827 113 L CB 2.579 44.372 42.059 -0.442 0.000 1.397 113 L HN 0.122 nan 8.230 nan 0.000 0.410 114 D N 2.758 123.134 120.400 -0.040 0.000 2.481 114 D HA 0.319 4.959 4.640 -0.000 0.000 0.246 114 D C -1.242 175.098 176.300 0.066 0.000 1.109 114 D CA -0.107 53.934 54.000 0.068 0.000 0.845 114 D CB 1.417 42.242 40.800 0.041 0.000 1.160 114 D HN 0.459 nan 8.370 nan 0.000 0.534 115 F N 4.971 124.885 119.950 -0.059 0.000 2.818 115 F HA 0.318 4.844 4.527 -0.000 0.000 0.369 115 F C 0.711 176.442 175.800 -0.115 0.000 1.327 115 F CA -0.694 57.190 58.000 -0.194 0.000 1.211 115 F CB -1.065 37.679 39.000 -0.426 0.000 1.036 115 F HN 0.373 nan 8.300 nan 0.000 0.510 116 N N 1.155 119.937 118.700 0.136 0.000 1.241 116 N HA -0.316 4.424 4.740 -0.000 0.000 0.135 116 N C 0.906 176.457 175.510 0.069 0.000 0.723 116 N CA 2.054 55.138 53.050 0.056 0.000 0.950 116 N CB -1.111 37.372 38.487 -0.007 0.000 1.215 116 N HN 0.414 nan 8.380 nan 0.000 0.520 117 D N 1.580 121.978 120.400 -0.002 0.000 2.371 117 D HA -0.069 4.570 4.640 -0.000 0.000 0.221 117 D C 1.339 177.728 176.300 0.148 0.000 0.986 117 D CA 0.999 55.043 54.000 0.072 0.000 0.899 117 D CB -0.358 40.467 40.800 0.042 0.000 0.902 117 D HN 0.449 nan 8.370 nan 0.000 0.530 118 R N -1.309 119.143 120.500 -0.079 0.000 2.297 118 R HA 0.079 4.419 4.340 -0.000 0.000 0.197 118 R C -0.244 176.338 176.300 0.471 0.000 0.943 118 R CA 0.129 56.178 56.100 -0.085 0.000 1.038 118 R CB 0.133 29.897 30.300 -0.894 0.000 0.957 118 R HN 0.213 nan 8.270 nan 0.000 0.484 119 Y N 0.255 120.786 120.300 0.385 0.000 2.457 119 Y HA 0.442 4.991 4.550 -0.000 0.000 0.343 119 Y C -1.744 174.131 175.900 -0.042 0.000 0.994 119 Y CA -1.776 56.512 58.100 0.313 0.000 1.031 119 Y CB 1.605 40.241 38.460 0.293 0.000 1.246 119 Y HN -0.166 nan 8.280 nan 0.000 0.449 120 L N 6.233 126.645 121.223 -1.351 0.000 2.410 120 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 120 L C -1.308 174.831 176.870 -1.219 0.000 0.983 120 L CA -0.714 53.319 54.840 -1.345 0.000 0.822 120 L CB 1.814 42.760 42.059 -1.856 0.000 1.285 120 L HN 0.754 nan 8.230 nan 0.000 0.409 121 R N 5.610 125.711 120.500 -0.666 0.000 2.202 121 R HA 0.588 4.928 4.340 -0.000 0.000 0.334 121 R C -1.129 175.027 176.300 -0.240 0.000 1.036 121 R CA -0.281 55.652 56.100 -0.279 0.000 0.878 121 R CB 0.619 30.942 30.300 0.039 0.000 1.067 121 R HN 0.863 nan 8.270 nan 0.000 0.457 122 M N 7.510 127.014 119.600 -0.160 0.000 1.996 122 M HA 0.377 4.857 4.480 -0.000 0.000 0.268 122 M C -2.540 173.759 176.300 -0.002 0.000 0.888 122 M CA -2.071 53.142 55.300 -0.146 0.000 0.939 122 M CB 1.836 34.356 32.600 -0.134 0.000 1.736 122 M HN 0.428 nan 8.290 nan 0.000 0.407 123 P HA 0.032 nan 4.420 nan 0.000 0.269 123 P C 0.525 177.806 177.300 -0.032 0.000 1.215 123 P CA -0.454 62.599 63.100 -0.078 0.000 0.780 123 P CB 0.712 32.164 31.700 -0.413 0.000 0.898 124 L N 2.843 124.131 121.223 0.109 0.000 2.187 124 L HA -0.194 4.145 4.340 -0.000 0.000 0.213 124 L C 2.081 179.060 176.870 0.182 0.000 1.100 124 L CA 1.766 56.694 54.840 0.148 0.000 0.765 124 L CB -1.586 40.544 42.059 0.119 0.000 0.904 124 L HN 0.472 nan 8.230 nan 0.000 0.437 125 Y N -3.112 117.315 120.300 0.211 0.000 2.256 125 Y HA -0.304 4.245 4.550 -0.000 0.000 0.288 125 Y C 2.330 178.376 175.900 0.244 0.000 1.155 125 Y CA 1.478 59.715 58.100 0.228 0.000 1.203 125 Y CB -1.745 36.920 38.460 0.342 0.000 0.980 125 Y HN 0.221 nan 8.280 nan 0.000 0.530 126 Y N 1.528 121.860 120.300 0.054 0.000 2.242 126 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 126 Y C 2.176 178.136 175.900 0.100 0.000 1.137 126 Y CA 1.635 59.787 58.100 0.086 0.000 1.181 126 Y CB -0.652 37.773 38.460 -0.058 0.000 0.989 126 Y HN 0.386 nan 8.280 nan 0.000 0.527 127 D N -0.857 119.662 120.400 0.199 0.000 2.183 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 127 D C 2.213 178.631 176.300 0.196 0.000 0.969 127 D CA 0.776 54.882 54.000 0.176 0.000 0.842 127 D CB -0.001 40.947 40.800 0.247 0.000 0.957 127 D HN 0.016 nan 8.370 nan 0.000 0.484 128 R N 0.119 120.717 120.500 0.164 0.000 2.075 128 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 128 R C 2.169 178.436 176.300 -0.056 0.000 1.126 128 R CA 1.087 57.256 56.100 0.115 0.000 0.963 128 R CB -0.759 29.591 30.300 0.085 0.000 0.858 128 R HN 0.276 nan 8.270 nan 0.000 0.435 129 L N -0.514 120.600 121.223 -0.182 0.000 2.046 129 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 129 L C 2.436 178.844 176.870 -0.769 0.000 1.077 129 L CA 1.875 56.411 54.840 -0.506 0.000 0.747 129 L CB -0.698 40.841 42.059 -0.868 0.000 0.896 129 L HN 0.399 nan 8.230 nan 0.000 0.432 130 H N -0.733 117.875 119.070 -0.770 0.000 2.319 130 H HA -0.223 4.333 4.556 -0.000 0.000 0.297 130 H C 2.297 177.366 175.328 -0.432 0.000 1.097 130 H CA 2.065 57.829 56.048 -0.473 0.000 1.285 130 H CB -0.086 29.549 29.762 -0.211 0.000 1.368 130 H HN 0.321 nan 8.280 nan 0.000 0.495 131 H N 0.127 118.965 119.070 -0.385 0.000 2.389 131 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 131 H C 2.050 177.141 175.328 -0.395 0.000 1.081 131 H CA 1.313 57.119 56.048 -0.403 0.000 1.345 131 H CB 0.222 29.853 29.762 -0.219 0.000 1.393 131 H HN 0.263 nan 8.280 nan 0.000 0.520 132 K N 1.057 121.253 120.400 -0.339 0.000 2.002 132 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 132 K C 2.368 178.803 176.600 -0.275 0.000 1.048 132 K CA 1.095 57.088 56.287 -0.491 0.000 0.930 132 K CB -0.859 31.252 32.500 -0.648 0.000 0.714 132 K HN 0.224 nan 8.250 nan 0.000 0.438 133 A N 1.198 123.824 122.820 -0.324 0.000 1.917 133 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 133 A C 2.250 179.685 177.584 -0.248 0.000 1.182 133 A CA 2.120 53.957 52.037 -0.333 0.000 0.633 133 A CB -0.543 18.013 19.000 -0.739 0.000 0.819 133 A HN 0.477 nan 8.150 nan 0.000 0.448 134 E N -0.022 120.004 120.200 -0.290 0.000 2.051 134 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 134 E C 2.312 178.878 176.600 -0.057 0.000 0.991 134 E CA 1.614 57.933 56.400 -0.135 0.000 0.799 134 E CB -0.108 29.421 29.700 -0.286 0.000 0.748 134 E HN 0.795 nan 8.360 nan 0.000 0.449 135 S N -0.106 115.562 115.700 -0.054 0.000 2.423 135 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 135 S C 1.938 176.585 174.600 0.079 0.000 1.014 135 S CA 0.973 59.211 58.200 0.063 0.000 0.965 135 S CB -0.226 63.048 63.200 0.123 0.000 0.785 135 S HN 0.243 nan 8.310 nan 0.000 0.495 136 V N -0.405 119.512 119.914 0.005 0.000 3.646 136 V HA 0.325 4.445 4.120 -0.000 0.000 0.277 136 V C 0.644 176.722 176.094 -0.026 0.000 1.274 136 V CA 0.326 62.586 62.300 -0.066 0.000 1.164 136 V CB -1.572 30.250 31.823 -0.003 0.000 0.926 136 V HN 0.386 nan 8.190 nan 0.000 0.442 137 N N 2.696 121.400 118.700 0.007 0.000 3.124 137 N HA 0.164 4.903 4.740 -0.000 0.000 0.284 137 N C -0.813 174.692 175.510 -0.009 0.000 1.209 137 N CA 0.060 53.123 53.050 0.021 0.000 1.149 137 N CB -0.355 38.162 38.487 0.049 0.000 1.434 137 N HN 0.703 nan 8.380 nan 0.000 0.529 138 D N -0.266 120.122 120.400 -0.019 0.000 2.934 138 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 138 D C 0.926 177.231 176.300 0.007 0.000 1.204 138 D CA -0.320 53.668 54.000 -0.021 0.000 0.873 138 D CB 1.626 42.455 40.800 0.049 0.000 1.645 138 D HN 0.335 nan 8.370 nan 0.000 0.502 139 T N -0.479 114.105 114.554 0.049 0.000 2.929 139 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 139 T C 1.522 176.282 174.700 0.101 0.000 1.085 139 T CA 1.871 64.041 62.100 0.118 0.000 1.125 139 T CB -0.308 68.722 68.868 0.271 0.000 0.874 139 T HN 0.428 nan 8.240 nan 0.000 0.494 140 T N -0.589 114.038 114.554 0.120 0.000 3.086 140 T HA 0.585 4.935 4.350 -0.000 0.000 0.250 140 T C 0.781 175.525 174.700 0.073 0.000 1.074 140 T CA 0.000 62.171 62.100 0.118 0.000 0.988 140 T CB -0.390 68.585 68.868 0.180 0.000 0.988 140 T HN 0.574 nan 8.240 nan 0.000 0.530 141 A N 3.080 125.867 122.820 -0.055 0.000 2.425 141 A HA 0.534 4.854 4.320 -0.000 0.000 0.249 141 A C -0.723 176.700 177.584 -0.267 0.000 1.084 141 A CA -1.328 50.500 52.037 -0.348 0.000 0.781 141 A CB 0.450 19.124 19.000 -0.544 0.000 1.019 141 A HN 0.363 nan 8.150 nan 0.000 0.490 142 P HA 0.032 nan 4.420 nan 0.000 0.245 142 P C -0.586 176.504 177.300 -0.350 0.000 1.206 142 P CA 0.868 63.732 63.100 -0.394 0.000 0.781 142 P CB 0.033 31.389 31.700 -0.574 0.000 0.994 143 Y N 0.473 120.672 120.300 -0.169 0.000 2.352 143 Y HA 0.423 4.972 4.550 -0.000 0.000 0.339 143 Y C 0.868 176.743 175.900 -0.043 0.000 0.992 143 Y CA -1.181 56.888 58.100 -0.052 0.000 1.100 143 Y CB 2.210 40.688 38.460 0.029 0.000 1.192 143 Y HN -0.306 nan 8.280 nan 0.000 0.458 144 K N 4.195 124.686 120.400 0.152 0.000 2.182 144 K HA 0.606 4.925 4.320 -0.000 0.000 0.262 144 K C -1.671 174.970 176.600 0.069 0.000 0.957 144 K CA -0.519 55.815 56.287 0.078 0.000 0.842 144 K CB 0.984 33.514 32.500 0.049 0.000 1.099 144 K HN 0.706 nan 8.250 nan 0.000 0.438 145 L N 3.875 125.133 121.223 0.058 0.000 2.309 145 L HA 0.379 4.718 4.340 -0.000 0.000 0.282 145 L C 0.238 177.137 176.870 0.050 0.000 1.036 145 L CA -0.867 54.008 54.840 0.059 0.000 0.806 145 L CB 1.479 43.585 42.059 0.079 0.000 1.220 145 L HN 0.700 nan 8.230 nan 0.000 0.429 146 K N 1.768 122.193 120.400 0.042 0.000 2.518 146 K HA -0.025 4.295 4.320 -0.000 0.000 0.276 146 K C -0.560 176.063 176.600 0.039 0.000 0.974 146 K CA -0.142 56.164 56.287 0.032 0.000 0.986 146 K CB 0.418 32.931 32.500 0.022 0.000 0.901 146 K HN 0.494 nan 8.250 nan 0.000 0.497 147 D N 2.762 123.181 120.400 0.030 0.000 2.399 147 D HA 0.003 4.643 4.640 -0.000 0.000 0.241 147 D C 0.127 176.445 176.300 0.030 0.000 1.133 147 D CA 0.501 54.519 54.000 0.031 0.000 0.890 147 D CB 0.382 41.196 40.800 0.024 0.000 1.201 147 D HN 0.591 nan 8.370 nan 0.000 0.432 148 N N -0.131 118.589 118.700 0.034 0.000 2.732 148 N HA -0.228 4.511 4.740 -0.000 0.000 0.250 148 N C -0.220 175.308 175.510 0.029 0.000 1.097 148 N CA 0.867 53.934 53.050 0.028 0.000 0.812 148 N CB -1.425 37.072 38.487 0.018 0.000 1.148 148 N HN 0.379 nan 8.380 nan 0.000 0.572 149 S N -0.282 115.444 115.700 0.042 0.000 2.614 149 S HA 0.341 4.811 4.470 -0.000 0.000 0.265 149 S C 1.561 176.200 174.600 0.065 0.000 1.303 149 S CA -0.490 57.739 58.200 0.048 0.000 1.000 149 S CB 0.983 64.225 63.200 0.069 0.000 0.935 149 S HN 0.195 nan 8.310 nan 0.000 0.551 150 L N 3.698 124.949 121.223 0.047 0.000 1.990 150 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 150 L C 1.738 178.634 176.870 0.043 0.000 1.072 150 L CA 2.119 56.968 54.840 0.015 0.000 0.755 150 L CB -1.258 40.766 42.059 -0.058 0.000 0.889 150 L HN 0.898 nan 8.230 nan 0.000 0.432 151 Y N -1.062 119.330 120.300 0.152 0.000 2.497 151 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 151 Y C 2.272 178.215 175.900 0.072 0.000 1.137 151 Y CA 0.829 59.005 58.100 0.126 0.000 1.285 151 Y CB -0.505 38.007 38.460 0.087 0.000 0.991 151 Y HN 0.305 nan 8.280 nan 0.000 0.556 152 A N -0.677 122.251 122.820 0.180 0.000 2.195 152 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 152 A C 1.860 179.492 177.584 0.081 0.000 1.165 152 A CA 0.245 52.349 52.037 0.113 0.000 0.806 152 A CB -0.610 18.443 19.000 0.089 0.000 0.847 152 A HN 0.448 nan 8.150 nan 0.000 0.482 153 L N -0.527 120.742 121.223 0.076 0.000 2.362 153 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 153 L C 0.933 177.837 176.870 0.056 0.000 1.134 153 L CA 0.708 55.581 54.840 0.056 0.000 0.807 153 L CB -0.428 41.657 42.059 0.044 0.000 0.927 153 L HN 0.242 nan 8.230 nan 0.000 0.447 154 K N 0.479 120.919 120.400 0.066 0.000 2.098 154 K HA 0.232 4.552 4.320 -0.000 0.000 0.244 154 K C 0.051 176.677 176.600 0.043 0.000 1.014 154 K CA -0.890 55.431 56.287 0.057 0.000 0.917 154 K CB 0.758 33.295 32.500 0.063 0.000 1.072 154 K HN -0.224 nan 8.250 nan 0.000 0.477 155 K N 2.969 123.389 120.400 0.034 0.000 2.379 155 K HA 0.149 4.468 4.320 -0.000 0.000 0.284 155 K C -2.132 174.462 176.600 -0.010 0.000 1.044 155 K CA -1.444 54.857 56.287 0.023 0.000 0.974 155 K CB 0.026 32.544 32.500 0.030 0.000 0.962 155 K HN 0.465 nan 8.250 nan 0.000 0.474 156 P HA 0.099 nan 4.420 nan 0.000 0.276 156 P C -0.154 176.955 177.300 -0.319 0.000 1.244 156 P CA -0.414 62.618 63.100 -0.113 0.000 0.801 156 P CB 0.962 32.618 31.700 -0.074 0.000 1.006 157 S N 0.595 116.114 115.700 -0.301 0.000 2.694 157 S HA 0.357 4.827 4.470 -0.000 0.000 0.278 157 S C 0.419 174.664 174.600 -0.591 0.000 1.152 157 S CA -0.481 57.473 58.200 -0.410 0.000 1.010 157 S CB 0.401 63.544 63.200 -0.094 0.000 1.104 157 S HN 0.596 nan 8.310 nan 0.000 0.547 158 H N -0.985 118.138 119.070 0.089 0.000 3.124 158 H HA 0.227 4.783 4.556 -0.000 0.000 0.250 158 H C 0.767 176.158 175.328 0.105 0.000 1.184 158 H CA 0.003 56.105 56.048 0.090 0.000 1.013 158 H CB -0.456 29.342 29.762 0.060 0.000 1.891 158 H HN 0.787 nan 8.280 nan 0.000 0.687 159 C N -1.536 117.879 119.300 0.192 0.000 2.799 159 C HA 0.217 4.677 4.460 -0.000 0.000 0.267 159 C C 2.228 177.327 174.990 0.182 0.000 1.257 159 C CA -0.599 58.511 59.018 0.153 0.000 1.702 159 C CB -1.794 26.006 27.740 0.100 0.000 1.934 159 C HN 0.301 nan 8.230 nan 0.000 0.594 160 F N 2.766 122.793 119.950 0.129 0.000 2.065 160 F HA -0.141 4.385 4.527 -0.000 0.000 0.298 160 F C 2.614 178.545 175.800 0.219 0.000 1.112 160 F CA 2.391 60.520 58.000 0.215 0.000 1.212 160 F CB -0.201 38.883 39.000 0.140 0.000 0.975 160 F HN 0.141 nan 8.300 nan 0.000 0.476 161 K N 0.118 120.731 120.400 0.356 0.000 2.057 161 K HA -0.278 4.041 4.320 -0.000 0.000 0.207 161 K C 2.121 178.753 176.600 0.053 0.000 1.049 161 K CA 1.830 58.239 56.287 0.204 0.000 0.931 161 K CB -0.286 32.308 32.500 0.156 0.000 0.714 161 K HN 0.339 nan 8.250 nan 0.000 0.440 162 E N 0.768 120.990 120.200 0.037 0.000 2.058 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 162 E C 1.477 178.013 176.600 -0.108 0.000 0.997 162 E CA 1.818 58.207 56.400 -0.019 0.000 0.801 162 E CB 0.170 29.870 29.700 0.001 0.000 0.746 162 E HN 0.217 nan 8.360 nan 0.000 0.450 163 K N -1.336 118.945 120.400 -0.199 0.000 2.305 163 K HA -0.011 4.309 4.320 -0.000 0.000 0.199 163 K C 0.165 176.310 176.600 -0.758 0.000 1.047 163 K CA 0.762 56.771 56.287 -0.463 0.000 0.976 163 K CB 0.190 32.350 32.500 -0.567 0.000 0.765 163 K HN 0.276 nan 8.250 nan 0.000 0.474 164 H N -0.617 118.272 119.070 -0.302 0.000 2.624 164 H HA 0.120 4.676 4.556 -0.000 0.000 0.233 164 H C -2.077 173.181 175.328 -0.117 0.000 1.376 164 H CA -1.673 54.212 56.048 -0.272 0.000 1.137 164 H CB 0.506 29.928 29.762 -0.567 0.000 1.867 164 H HN 0.023 nan 8.280 nan 0.000 0.547 165 P HA -0.257 nan 4.420 nan 0.000 0.214 165 P C 1.423 178.722 177.300 -0.001 0.000 1.163 165 P CA 1.322 64.421 63.100 -0.001 0.000 0.889 165 P CB 0.674 32.362 31.700 -0.019 0.000 0.790 166 N N -0.374 118.324 118.700 -0.004 0.000 2.223 166 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 166 N C 1.832 177.331 175.510 -0.019 0.000 1.016 166 N CA 0.692 53.734 53.050 -0.013 0.000 0.863 166 N CB -0.433 38.048 38.487 -0.009 0.000 0.983 166 N HN -0.025 nan 8.380 nan 0.000 0.429 167 L N 1.401 122.630 121.223 0.009 0.000 2.027 167 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 167 L C 2.462 179.279 176.870 -0.087 0.000 1.074 167 L CA 1.548 56.378 54.840 -0.016 0.000 0.745 167 L CB -1.221 40.860 42.059 0.038 0.000 0.898 167 L HN 0.194 nan 8.230 nan 0.000 0.433 168 C N -0.166 119.119 119.300 -0.025 0.000 2.429 168 C HA -0.072 4.387 4.460 -0.000 0.000 0.277 168 C C 2.995 177.920 174.990 -0.108 0.000 1.262 168 C CA 0.564 59.539 59.018 -0.071 0.000 1.733 168 C CB -1.735 26.018 27.740 0.021 0.000 2.010 168 C HN 0.718 nan 8.230 nan 0.000 0.483 169 A N -0.010 122.767 122.820 -0.071 0.000 1.892 169 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 169 A C 2.363 179.886 177.584 -0.103 0.000 1.188 169 A CA 2.262 54.257 52.037 -0.070 0.000 0.631 169 A CB -0.971 18.002 19.000 -0.046 0.000 0.822 169 A HN 0.371 nan 8.150 nan 0.000 0.447 170 V N -0.664 119.169 119.914 -0.135 0.000 2.667 170 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 170 V C 2.416 178.289 176.094 -0.369 0.000 1.065 170 V CA 1.770 63.958 62.300 -0.187 0.000 1.083 170 V CB 0.059 31.794 31.823 -0.146 0.000 0.692 170 V HN 0.356 nan 8.190 nan 0.000 0.468 171 V N -0.215 119.451 119.914 -0.413 0.000 2.535 171 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 171 V C 1.517 177.470 176.094 -0.236 0.000 1.045 171 V CA 1.629 63.664 62.300 -0.441 0.000 1.058 171 V CB -0.734 30.788 31.823 -0.501 0.000 0.689 171 V HN 0.591 nan 8.190 nan 0.000 0.461 172 N N 0.520 119.106 118.700 -0.190 0.000 2.466 172 N HA -0.028 4.711 4.740 -0.000 0.000 0.211 172 N C -0.016 175.445 175.510 -0.081 0.000 1.256 172 N CA -0.049 52.930 53.050 -0.118 0.000 0.840 172 N CB -0.084 38.345 38.487 -0.097 0.000 1.079 172 N HN 0.252 nan 8.380 nan 0.000 0.466 173 D N 0.561 120.913 120.400 -0.080 0.000 2.931 173 D HA -0.211 4.429 4.640 -0.000 0.000 0.228 173 D C -0.060 176.223 176.300 -0.029 0.000 1.180 173 D CA 1.194 55.171 54.000 -0.039 0.000 0.784 173 D CB -0.723 40.060 40.800 -0.028 0.000 1.093 173 D HN 0.591 nan 8.370 nan 0.000 0.421 174 E N -0.690 119.484 120.200 -0.043 0.000 2.451 174 E HA 0.257 4.607 4.350 -0.000 0.000 0.194 174 E C -0.039 176.545 176.600 -0.027 0.000 1.027 174 E CA -0.064 56.318 56.400 -0.031 0.000 0.914 174 E CB 0.820 30.499 29.700 -0.035 0.000 1.054 174 E HN -0.006 nan 8.360 nan 0.000 0.461 175 S N 0.022 115.708 115.700 -0.023 0.000 2.567 175 S HA 0.153 4.622 4.470 -0.000 0.000 0.270 175 S C -1.950 172.653 174.600 0.004 0.000 1.152 175 S CA -0.897 57.293 58.200 -0.017 0.000 0.835 175 S CB 1.637 64.819 63.200 -0.030 0.000 1.115 175 S HN 0.111 nan 8.310 nan 0.000 0.459 176 D N 2.002 122.407 120.400 0.008 0.000 2.249 176 D HA 0.457 5.097 4.640 -0.000 0.000 0.246 176 D C -1.312 175.012 176.300 0.040 0.000 1.114 176 D CA -1.990 52.028 54.000 0.030 0.000 0.854 176 D CB 1.424 42.232 40.800 0.013 0.000 1.132 176 D HN 0.152 nan 8.370 nan 0.000 0.461 177 P HA -0.070 nan 4.420 nan 0.000 0.223 177 P C 1.228 178.551 177.300 0.037 0.000 1.151 177 P CA 0.672 63.853 63.100 0.135 0.000 0.787 177 P CB 0.366 32.230 31.700 0.274 0.000 0.788 178 L N -0.785 120.426 121.223 -0.020 0.000 2.395 178 L HA 0.036 4.376 4.340 -0.000 0.000 0.218 178 L C 1.295 178.106 176.870 -0.098 0.000 1.130 178 L CA 0.824 55.581 54.840 -0.139 0.000 0.826 178 L CB -0.501 41.487 42.059 -0.118 0.000 0.941 178 L HN -0.119 nan 8.230 nan 0.000 0.451 179 K N 1.619 121.987 120.400 -0.054 0.000 2.535 179 K HA 0.340 4.660 4.320 -0.000 0.000 0.242 179 K C -0.496 176.069 176.600 -0.057 0.000 1.210 179 K CA -0.040 56.217 56.287 -0.049 0.000 1.178 179 K CB 0.338 32.816 32.500 -0.037 0.000 1.778 179 K HN 0.195 nan 8.250 nan 0.000 0.372 180 R N -0.634 119.828 120.500 -0.062 0.000 2.781 180 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 180 R C 0.129 176.389 176.300 -0.067 0.000 1.025 180 R CA -1.156 54.877 56.100 -0.112 0.000 0.914 180 R CB 0.985 31.213 30.300 -0.120 0.000 1.236 180 R HN 0.353 nan 8.270 nan 0.000 0.465 181 G N 0.147 108.824 108.800 -0.205 0.000 2.712 181 G HA2 0.014 3.974 3.960 -0.000 0.000 0.258 181 G HA3 0.014 3.974 3.960 -0.000 0.000 0.258 181 G C 0.080 175.178 174.900 0.329 0.000 1.241 181 G CA -0.110 45.008 45.100 0.030 0.000 0.923 181 G HN 0.452 nan 8.290 nan 0.000 0.548 182 F N 0.882 120.986 119.950 0.258 0.000 2.025 182 F HA 0.439 4.966 4.527 -0.000 0.000 0.291 182 F C 1.180 177.122 175.800 0.235 0.000 1.150 182 F CA 1.124 59.190 58.000 0.110 0.000 1.166 182 F CB -0.394 38.553 39.000 -0.090 0.000 0.995 182 F HN 0.592 nan 8.300 nan 0.000 0.474 183 A N -0.313 122.370 122.820 -0.229 0.000 2.486 183 A HA 0.603 4.922 4.320 -0.000 0.000 0.300 183 A C -0.685 176.592 177.584 -0.511 0.000 1.048 183 A CA -0.105 51.648 52.037 -0.473 0.000 0.696 183 A CB 0.790 19.220 19.000 -0.951 0.000 1.278 183 A HN 0.433 nan 8.150 nan 0.000 0.405 184 S N 0.240 115.635 115.700 -0.509 0.000 2.654 184 S HA 0.830 5.300 4.470 -0.000 0.000 0.283 184 S C -0.784 173.831 174.600 0.026 0.000 1.180 184 S CA -0.444 57.459 58.200 -0.496 0.000 1.021 184 S CB 1.259 64.088 63.200 -0.619 0.000 1.018 184 S HN 1.573 nan 8.310 nan 0.000 0.532 185 F N 1.349 121.305 119.950 0.010 0.000 2.915 185 F HA 0.516 5.043 4.527 -0.000 0.000 0.350 185 F C -1.827 173.996 175.800 0.038 0.000 1.248 185 F CA -0.964 57.058 58.000 0.037 0.000 1.084 185 F CB 1.076 40.135 39.000 0.099 0.000 1.391 185 F HN 0.472 nan 8.300 nan 0.000 0.548 186 V N 5.496 125.151 119.914 -0.431 0.000 2.326 186 V HA 0.902 5.022 4.120 -0.000 0.000 0.281 186 V C -0.308 175.426 176.094 -0.599 0.000 1.015 186 V CA -0.300 61.735 62.300 -0.442 0.000 0.823 186 V CB 0.800 32.542 31.823 -0.134 0.000 1.009 186 V HN 1.015 nan 8.190 nan 0.000 0.436 187 A N 3.094 125.460 122.820 -0.757 0.000 2.488 187 A HA 0.762 5.081 4.320 -0.000 0.000 0.298 187 A C 0.154 177.553 177.584 -0.308 0.000 1.044 187 A CA -0.337 51.397 52.037 -0.506 0.000 0.693 187 A CB 2.126 20.764 19.000 -0.603 0.000 1.272 187 A HN 0.554 nan 8.150 nan 0.000 0.402 188 S N 0.652 116.251 115.700 -0.168 0.000 2.632 188 S HA 0.101 4.571 4.470 -0.000 0.000 0.237 188 S C 0.512 175.078 174.600 -0.057 0.000 1.037 188 S CA -0.250 57.883 58.200 -0.112 0.000 1.009 188 S CB 0.051 63.191 63.200 -0.099 0.000 0.974 188 S HN 0.741 nan 8.310 nan 0.000 0.544 189 N N 3.534 122.214 118.700 -0.033 0.000 2.401 189 N HA 0.167 4.907 4.740 -0.000 0.000 0.255 189 N C -1.564 173.959 175.510 0.021 0.000 1.110 189 N CA -1.706 51.347 53.050 0.005 0.000 0.949 189 N CB 1.349 39.854 38.487 0.031 0.000 1.110 189 N HN 0.045 nan 8.380 nan 0.000 0.490 190 P HA -0.109 nan 4.420 nan 0.000 0.216 190 P C 0.126 177.455 177.300 0.048 0.000 1.153 190 P CA 0.682 63.798 63.100 0.027 0.000 0.848 190 P CB 0.150 31.858 31.700 0.013 0.000 0.787 191 N N 1.112 119.842 118.700 0.050 0.000 2.498 191 N HA 0.231 4.971 4.740 -0.000 0.000 0.277 191 N C -0.661 174.904 175.510 0.092 0.000 1.208 191 N CA 0.142 53.230 53.050 0.063 0.000 1.029 191 N CB -1.014 37.506 38.487 0.055 0.000 1.403 191 N HN 0.060 nan 8.380 nan 0.000 0.500 192 A N 5.076 127.959 122.820 0.104 0.000 3.306 192 A HA 0.254 4.574 4.320 -0.000 0.000 0.236 192 A C -1.562 176.098 177.584 0.127 0.000 1.182 192 A CA -0.667 51.458 52.037 0.148 0.000 1.024 192 A CB 0.549 19.658 19.000 0.183 0.000 1.384 192 A HN 0.413 nan 8.150 nan 0.000 0.751 193 P HA -0.269 nan 4.420 nan 0.000 0.216 193 P C 1.533 178.862 177.300 0.048 0.000 1.167 193 P CA 1.496 64.634 63.100 0.064 0.000 0.933 193 P CB 0.034 31.769 31.700 0.058 0.000 0.793 194 I N -0.195 120.386 120.570 0.019 0.000 2.208 194 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 194 I C 2.961 179.105 176.117 0.045 0.000 1.097 194 I CA 1.503 62.763 61.300 -0.066 0.000 1.363 194 I CB -1.543 36.127 38.000 -0.551 0.000 1.051 194 I HN 0.055 nan 8.210 nan 0.000 0.413 195 R N 1.415 121.969 120.500 0.090 0.000 2.066 195 R HA -0.146 4.193 4.340 -0.000 0.000 0.232 195 R C 2.014 178.248 176.300 -0.110 0.000 1.131 195 R CA 1.972 58.075 56.100 0.005 0.000 0.955 195 R CB -0.344 30.110 30.300 0.257 0.000 0.851 195 R HN 0.422 nan 8.270 nan 0.000 0.432 196 N N -0.137 118.563 118.700 0.001 0.000 2.104 196 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 196 N C 1.760 177.250 175.510 -0.033 0.000 1.024 196 N CA 1.124 54.155 53.050 -0.031 0.000 0.853 196 N CB -0.149 38.352 38.487 0.023 0.000 1.008 196 N HN 0.365 nan 8.380 nan 0.000 0.424 197 A N 0.491 123.323 122.820 0.019 0.000 1.929 197 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 197 A C 1.889 179.501 177.584 0.046 0.000 1.176 197 A CA 0.801 52.871 52.037 0.055 0.000 0.628 197 A CB -0.648 18.414 19.000 0.105 0.000 0.816 197 A HN 0.367 nan 8.150 nan 0.000 0.444 198 F N -1.163 118.683 119.950 -0.174 0.000 2.206 198 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 198 F C 2.074 177.548 175.800 -0.544 0.000 1.090 198 F CA 1.607 59.286 58.000 -0.535 0.000 1.323 198 F CB -0.333 37.982 39.000 -1.141 0.000 1.028 198 F HN 0.388 nan 8.300 nan 0.000 0.492 199 Y N 1.234 121.218 120.300 -0.526 0.000 2.224 199 Y HA -0.245 4.304 4.550 -0.000 0.000 0.289 199 Y C 2.076 177.700 175.900 -0.460 0.000 1.146 199 Y CA 2.041 59.763 58.100 -0.631 0.000 1.182 199 Y CB -0.711 37.148 38.460 -1.002 0.000 0.983 199 Y HN 0.074 nan 8.280 nan 0.000 0.524 200 D N 0.393 120.661 120.400 -0.221 0.000 2.084 200 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 200 D C 2.369 178.465 176.300 -0.340 0.000 0.985 200 D CA 1.556 55.431 54.000 -0.208 0.000 0.826 200 D CB -0.725 40.030 40.800 -0.075 0.000 0.978 200 D HN 0.478 nan 8.370 nan 0.000 0.456 201 A N 1.191 123.789 122.820 -0.369 0.000 1.873 201 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 201 A C 2.254 179.531 177.584 -0.513 0.000 1.193 201 A CA 1.528 53.324 52.037 -0.402 0.000 0.629 201 A CB -0.915 17.834 19.000 -0.419 0.000 0.826 201 A HN 0.262 nan 8.150 nan 0.000 0.447 202 L N 0.172 120.948 121.223 -0.745 0.000 2.093 202 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 202 L C 1.898 178.505 176.870 -0.439 0.000 1.085 202 L CA 2.461 56.939 54.840 -0.602 0.000 0.755 202 L CB -0.669 40.997 42.059 -0.655 0.000 0.904 202 L HN 0.488 nan 8.230 nan 0.000 0.435 203 N N -1.262 117.090 118.700 -0.579 0.000 2.453 203 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 203 N C 1.356 176.681 175.510 -0.309 0.000 1.041 203 N CA 1.212 53.947 53.050 -0.524 0.000 0.900 203 N CB -0.005 37.968 38.487 -0.856 0.000 0.961 203 N HN 0.356 nan 8.380 nan 0.000 0.443 204 S N -0.686 114.847 115.700 -0.278 0.000 2.575 204 S HA 0.182 4.652 4.470 -0.000 0.000 0.215 204 S C 0.740 175.234 174.600 -0.176 0.000 0.966 204 S CA -0.025 58.060 58.200 -0.191 0.000 0.911 204 S CB 0.261 63.361 63.200 -0.167 0.000 0.780 204 S HN 0.342 nan 8.310 nan 0.000 0.514 205 I N 0.432 120.876 120.570 -0.210 0.000 4.154 205 I HA 0.403 4.573 4.170 -0.000 0.000 0.334 205 I C 0.078 176.057 176.117 -0.231 0.000 1.371 205 I CA 0.404 61.585 61.300 -0.198 0.000 1.110 205 I CB -0.224 37.651 38.000 -0.208 0.000 1.085 205 I HN 0.015 nan 8.210 nan 0.000 0.398 206 E N 1.114 121.183 120.200 -0.220 0.000 3.683 206 E HA 0.184 4.533 4.350 -0.000 0.000 0.388 206 E C -2.785 173.758 176.600 -0.095 0.000 1.016 206 E CA -0.985 55.280 56.400 -0.224 0.000 0.784 206 E CB 2.117 31.483 29.700 -0.556 0.000 1.309 206 E HN -0.159 nan 8.360 nan 0.000 0.485 207 P HA -0.051 nan 4.420 nan 0.000 0.259 207 P C -0.413 176.913 177.300 0.043 0.000 1.163 207 P CA 0.165 63.253 63.100 -0.021 0.000 0.760 207 P CB 0.467 32.184 31.700 0.028 0.000 0.762 208 V N 4.683 124.546 119.914 -0.085 0.000 2.435 208 V HA 0.209 4.329 4.120 -0.000 0.000 0.290 208 V C 0.373 176.543 176.094 0.127 0.000 1.030 208 V CA -0.267 61.998 62.300 -0.058 0.000 0.881 208 V CB 1.727 33.345 31.823 -0.340 0.000 0.983 208 V HN 0.445 nan 8.190 nan 0.000 0.445 209 T N 4.133 118.719 114.554 0.053 0.000 2.737 209 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 209 T C 0.541 175.372 174.700 0.218 0.000 0.922 209 T CA -0.078 62.086 62.100 0.106 0.000 1.079 209 T CB 0.734 69.572 68.868 -0.051 0.000 0.892 209 T HN 0.903 nan 8.240 nan 0.000 0.514 210 G N 1.364 110.296 108.800 0.220 0.000 2.329 210 G HA2 0.496 4.455 3.960 -0.000 0.000 0.309 210 G HA3 0.496 4.455 3.960 -0.000 0.000 0.309 210 G C 0.801 175.643 174.900 -0.096 0.000 1.110 210 G CA -0.813 44.367 45.100 0.135 0.000 0.923 210 G HN 0.827 nan 8.290 nan 0.000 0.430 211 G N 1.329 110.004 108.800 -0.207 0.000 3.020 211 G HA2 0.433 4.393 3.960 -0.000 0.000 0.217 211 G HA3 0.433 4.393 3.960 -0.000 0.000 0.217 211 G C 0.766 175.411 174.900 -0.426 0.000 1.144 211 G CA 0.539 45.295 45.100 -0.573 0.000 0.760 211 G HN 0.905 nan 8.290 nan 0.000 0.548 212 G N -0.368 108.226 108.800 -0.343 0.000 2.642 212 G HA2 0.388 4.347 3.960 -0.000 0.000 0.291 212 G HA3 0.388 4.347 3.960 -0.000 0.000 0.291 212 G C 0.875 175.637 174.900 -0.230 0.000 1.345 212 G CA 0.239 45.164 45.100 -0.291 0.000 1.043 212 G HN 0.012 nan 8.290 nan 0.000 0.528 213 S N -1.497 114.097 115.700 -0.176 0.000 2.447 213 S HA -0.008 4.461 4.470 -0.000 0.000 0.233 213 S C 0.989 175.522 174.600 -0.112 0.000 1.006 213 S CA 0.281 58.407 58.200 -0.124 0.000 0.957 213 S CB -0.079 63.068 63.200 -0.089 0.000 0.773 213 S HN 0.276 nan 8.310 nan 0.000 0.507 214 V N 3.011 122.843 119.914 -0.137 0.000 2.407 214 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 214 V C 0.275 176.325 176.094 -0.074 0.000 1.037 214 V CA -0.822 61.432 62.300 -0.075 0.000 0.900 214 V CB 1.046 32.861 31.823 -0.014 0.000 0.983 214 V HN 0.269 nan 8.190 nan 0.000 0.459 215 R N 1.924 122.354 120.500 -0.117 0.000 3.516 215 R HA -0.177 4.162 4.340 -0.000 0.000 0.271 215 R C 0.276 176.488 176.300 -0.146 0.000 1.098 215 R CA 0.328 56.283 56.100 -0.242 0.000 0.732 215 R CB -2.152 27.627 30.300 -0.868 0.000 1.152 215 R HN 0.903 nan 8.270 nan 0.000 0.455 216 N N 0.491 119.128 118.700 -0.105 0.000 2.412 216 N HA 0.001 4.740 4.740 -0.000 0.000 0.258 216 N C 0.515 175.989 175.510 -0.060 0.000 1.236 216 N CA 1.037 54.021 53.050 -0.109 0.000 0.882 216 N CB 0.692 39.106 38.487 -0.120 0.000 1.066 216 N HN 0.189 nan 8.380 nan 0.000 0.465 217 T N 3.321 117.838 114.554 -0.063 0.000 2.987 217 T HA 0.176 4.525 4.350 -0.000 0.000 0.248 217 T C 1.665 176.330 174.700 -0.057 0.000 0.997 217 T CA 0.007 62.102 62.100 -0.009 0.000 1.013 217 T CB 0.155 69.065 68.868 0.070 0.000 1.077 217 T HN 0.409 nan 8.240 nan 0.000 0.483 218 L N 0.783 121.890 121.223 -0.194 0.000 2.395 218 L HA 0.232 4.572 4.340 -0.000 0.000 0.218 218 L C 2.060 178.817 176.870 -0.189 0.000 1.130 218 L CA 0.810 55.474 54.840 -0.294 0.000 0.826 218 L CB -0.571 41.004 42.059 -0.806 0.000 0.941 218 L HN 0.513 nan 8.230 nan 0.000 0.451 219 G N -0.083 108.631 108.800 -0.143 0.000 2.176 219 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 219 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 219 G C 0.057 175.010 174.900 0.087 0.000 0.979 219 G CA 0.274 45.381 45.100 0.011 0.000 0.641 219 G HN 0.516 nan 8.290 nan 0.000 0.530 220 Y N -1.799 118.458 120.300 -0.072 0.000 2.604 220 Y HA 0.690 5.240 4.550 -0.000 0.000 0.331 220 Y C -0.923 174.899 175.900 -0.130 0.000 1.158 220 Y CA -1.903 56.145 58.100 -0.086 0.000 1.056 220 Y CB 0.256 38.671 38.460 -0.075 0.000 1.330 220 Y HN -0.042 nan 8.280 nan 0.000 0.457 221 N N 1.742 120.437 118.700 -0.008 0.000 2.422 221 N HA 0.229 4.969 4.740 -0.000 0.000 0.264 221 N C -0.589 174.896 175.510 -0.042 0.000 1.063 221 N CA -0.512 52.465 53.050 -0.122 0.000 0.959 221 N CB 2.138 40.572 38.487 -0.089 0.000 1.087 221 N HN 0.725 nan 8.380 nan 0.000 0.483 222 V N 3.044 122.825 119.914 -0.221 0.000 2.720 222 V HA -0.124 3.995 4.120 -0.000 0.000 0.307 222 V C 1.542 177.604 176.094 -0.053 0.000 1.071 222 V CA 0.668 62.876 62.300 -0.154 0.000 1.199 222 V CB 0.269 31.830 31.823 -0.437 0.000 0.900 222 V HN 0.802 nan 8.190 nan 0.000 0.494 223 K N 4.375 124.775 120.400 -0.001 0.000 2.242 223 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 223 K C 0.736 177.328 176.600 -0.013 0.000 1.050 223 K CA 0.403 56.680 56.287 -0.016 0.000 0.981 223 K CB 0.138 32.624 32.500 -0.023 0.000 0.795 223 K HN 0.539 nan 8.250 nan 0.000 0.477 224 N N 1.815 120.518 118.700 0.005 0.000 2.626 224 N HA 0.086 4.826 4.740 -0.000 0.000 0.242 224 N C -0.051 175.530 175.510 0.119 0.000 1.005 224 N CA -0.230 52.839 53.050 0.032 0.000 0.905 224 N CB 1.593 40.049 38.487 -0.051 0.000 1.128 224 N HN 0.246 nan 8.380 nan 0.000 0.512 225 K N 3.240 123.708 120.400 0.113 0.000 2.063 225 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 225 K C 0.894 177.636 176.600 0.236 0.000 1.048 225 K CA 1.547 57.934 56.287 0.167 0.000 0.928 225 K CB 0.142 32.696 32.500 0.090 0.000 0.713 225 K HN 0.531 nan 8.250 nan 0.000 0.442 226 N N -0.011 118.828 118.700 0.233 0.000 2.188 226 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 226 N C 1.729 177.407 175.510 0.280 0.000 1.018 226 N CA 0.942 54.158 53.050 0.278 0.000 0.858 226 N CB -0.015 38.689 38.487 0.362 0.000 0.989 226 N HN 0.228 nan 8.380 nan 0.000 0.426 227 E N 1.080 121.465 120.200 0.308 0.000 2.051 227 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 227 E C 1.582 178.318 176.600 0.227 0.000 0.991 227 E CA 1.062 57.592 56.400 0.216 0.000 0.799 227 E CB -0.354 29.383 29.700 0.062 0.000 0.748 227 E HN 0.319 nan 8.360 nan 0.000 0.449 228 F N 1.022 121.041 119.950 0.115 0.000 2.069 228 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 228 F C 1.833 177.776 175.800 0.238 0.000 1.113 228 F CA 1.641 59.736 58.000 0.159 0.000 1.214 228 F CB -0.423 38.644 39.000 0.112 0.000 0.978 228 F HN 0.057 nan 8.300 nan 0.000 0.474 229 L N 0.229 121.472 121.223 0.033 0.000 2.191 229 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 229 L C 2.566 179.460 176.870 0.039 0.000 1.103 229 L CA 1.349 56.153 54.840 -0.059 0.000 0.769 229 L CB -1.428 40.655 42.059 0.041 0.000 0.908 229 L HN 0.357 nan 8.230 nan 0.000 0.438 230 S N -0.513 115.228 115.700 0.068 0.000 2.500 230 S HA -0.197 4.273 4.470 -0.000 0.000 0.239 230 S C 1.584 176.183 174.600 -0.001 0.000 0.989 230 S CA 0.724 58.962 58.200 0.063 0.000 0.951 230 S CB -0.298 62.938 63.200 0.061 0.000 0.759 230 S HN 0.567 nan 8.310 nan 0.000 0.523 231 Q N -0.046 119.711 119.800 -0.071 0.000 2.280 231 Q HA 0.276 4.616 4.340 -0.000 0.000 0.202 231 Q C -0.998 174.609 176.000 -0.656 0.000 0.903 231 Q CA 0.115 55.732 55.803 -0.311 0.000 0.948 231 Q CB 0.121 28.642 28.738 -0.362 0.000 1.058 231 Q HN 0.695 nan 8.270 nan 0.000 0.493 232 Y N -1.390 118.838 120.300 -0.119 0.000 2.581 232 Y HA 0.246 4.796 4.550 -0.000 0.000 0.345 232 Y C 0.749 176.618 175.900 -0.051 0.000 1.036 232 Y CA -1.174 56.872 58.100 -0.089 0.000 1.042 232 Y CB 1.288 39.652 38.460 -0.160 0.000 1.289 232 Y HN -0.295 nan 8.280 nan 0.000 0.471 233 K N 0.772 121.241 120.400 0.114 0.000 2.155 233 K HA 0.074 4.393 4.320 -0.000 0.000 0.203 233 K C -0.704 175.750 176.600 -0.244 0.000 1.052 233 K CA 1.254 57.516 56.287 -0.042 0.000 0.948 233 K CB 0.117 32.516 32.500 -0.169 0.000 0.728 233 K HN 0.340 nan 8.250 nan 0.000 0.448 234 F N -0.193 119.758 119.950 0.002 0.000 2.588 234 F HA 0.300 4.827 4.527 -0.000 0.000 0.314 234 F C -0.382 175.340 175.800 -0.131 0.000 1.069 234 F CA -1.459 56.493 58.000 -0.080 0.000 0.931 234 F CB 1.393 40.247 39.000 -0.243 0.000 1.260 234 F HN -0.212 nan 8.300 nan 0.000 0.465 235 N N 1.539 120.317 118.700 0.130 0.000 2.399 235 N HA 0.289 5.028 4.740 -0.000 0.000 0.280 235 N C -1.704 173.872 175.510 0.110 0.000 1.008 235 N CA -0.538 52.549 53.050 0.061 0.000 0.894 235 N CB 1.252 39.765 38.487 0.044 0.000 1.273 235 N HN 0.613 nan 8.380 nan 0.000 0.486 236 L N 4.671 125.966 121.223 0.119 0.000 2.515 236 L HA 0.251 4.590 4.340 -0.000 0.000 0.281 236 L C -0.562 176.477 176.870 0.281 0.000 1.131 236 L CA 0.101 55.045 54.840 0.174 0.000 0.905 236 L CB -0.640 41.530 42.059 0.184 0.000 1.246 236 L HN 0.748 nan 8.230 nan 0.000 0.463 237 C N 6.448 125.945 119.300 0.329 0.000 2.494 237 C HA 0.356 4.816 4.460 -0.000 0.000 0.424 237 C C 0.015 175.204 174.990 0.332 0.000 1.188 237 C CA -0.632 58.560 59.018 0.291 0.000 1.620 237 C CB -1.436 26.434 27.740 0.218 0.000 1.706 237 C HN 0.555 nan 8.230 nan 0.000 0.543 238 F N 2.328 122.300 119.950 0.036 0.000 2.421 238 F HA 0.460 4.987 4.527 -0.000 0.000 0.337 238 F C 0.844 176.703 175.800 0.098 0.000 1.105 238 F CA -0.770 57.260 58.000 0.050 0.000 1.049 238 F CB 0.934 40.016 39.000 0.136 0.000 1.139 238 F HN 0.311 nan 8.300 nan 0.000 0.479 239 E N 0.930 121.220 120.200 0.149 0.000 2.371 239 E HA 0.018 4.368 4.350 -0.000 0.000 0.257 239 E C 0.688 177.499 176.600 0.352 0.000 1.134 239 E CA -0.032 56.454 56.400 0.144 0.000 0.919 239 E CB 0.514 30.209 29.700 -0.009 0.000 1.025 239 E HN 0.721 nan 8.360 nan 0.000 0.438 240 N N -0.927 117.961 118.700 0.314 0.000 2.457 240 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 240 N C 0.055 175.776 175.510 0.352 0.000 1.050 240 N CA 0.696 53.935 53.050 0.316 0.000 0.906 240 N CB 0.306 38.927 38.487 0.223 0.000 0.968 240 N HN 0.422 nan 8.380 nan 0.000 0.445 241 T N -4.348 110.410 114.554 0.340 0.000 2.843 241 T HA 0.220 4.570 4.350 -0.000 0.000 0.302 241 T C -1.312 173.462 174.700 0.122 0.000 1.232 241 T CA -1.069 61.191 62.100 0.267 0.000 1.009 241 T CB 1.854 70.780 68.868 0.097 0.000 1.254 241 T HN 0.142 nan 8.240 nan 0.000 0.504 242 Q N -0.147 119.686 119.800 0.055 0.000 2.235 242 Q HA 0.608 4.948 4.340 -0.000 0.000 0.250 242 Q C -0.436 175.513 176.000 -0.086 0.000 0.909 242 Q CA -0.563 55.130 55.803 -0.183 0.000 0.910 242 Q CB 0.830 29.513 28.738 -0.091 0.000 1.223 242 Q HN 1.192 nan 8.270 nan 0.000 0.432 243 G N 2.461 111.199 108.800 -0.104 0.000 2.750 243 G HA2 0.223 4.183 3.960 -0.000 0.000 0.298 243 G HA3 0.223 4.183 3.960 -0.000 0.000 0.298 243 G C -1.962 173.016 174.900 0.131 0.000 1.412 243 G CA -0.632 44.495 45.100 0.046 0.000 1.078 243 G HN 0.526 nan 8.290 nan 0.000 0.573 244 Y N 1.386 121.784 120.300 0.164 0.000 2.650 244 Y HA 0.346 4.896 4.550 -0.000 0.000 0.342 244 Y C 1.620 177.732 175.900 0.353 0.000 1.110 244 Y CA 1.731 59.932 58.100 0.168 0.000 1.438 244 Y CB 1.260 39.787 38.460 0.112 0.000 1.181 244 Y HN 1.364 nan 8.280 nan 0.000 0.526 245 G N 2.792 111.819 108.800 0.378 0.000 2.175 245 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.244 245 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.244 245 G C -0.138 175.093 174.900 0.552 0.000 0.982 245 G CA -0.317 45.066 45.100 0.473 0.000 0.641 245 G HN 0.585 nan 8.290 nan 0.000 0.527 246 Y N 1.918 122.311 120.300 0.154 0.000 2.568 246 Y HA 0.525 5.075 4.550 -0.000 0.000 0.338 246 Y C 0.092 175.992 175.900 -0.000 0.000 1.245 246 Y CA -0.846 57.112 58.100 -0.236 0.000 1.667 246 Y CB 0.213 38.222 38.460 -0.752 0.000 1.568 246 Y HN 0.113 nan 8.280 nan 0.000 0.471 247 V N 5.997 125.916 119.914 0.008 0.000 2.350 247 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 247 V C 0.441 176.575 176.094 0.066 0.000 1.014 247 V CA -0.296 62.064 62.300 0.101 0.000 0.831 247 V CB 1.088 33.145 31.823 0.389 0.000 1.000 247 V HN 0.760 nan 8.190 nan 0.000 0.433 248 T N 1.182 115.667 114.554 -0.115 0.000 2.973 248 T HA 0.240 4.590 4.350 -0.000 0.000 0.308 248 T C 1.289 176.038 174.700 0.083 0.000 1.177 248 T CA 0.226 62.290 62.100 -0.060 0.000 0.938 248 T CB 0.594 69.343 68.868 -0.198 0.000 1.791 248 T HN 0.601 nan 8.240 nan 0.000 0.581 249 E N 0.880 121.113 120.200 0.055 0.000 2.204 249 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 249 E C 1.677 178.290 176.600 0.022 0.000 0.989 249 E CA 1.073 57.510 56.400 0.061 0.000 0.824 249 E CB -0.582 29.134 29.700 0.026 0.000 0.756 249 E HN 0.767 nan 8.360 nan 0.000 0.477 250 K N 0.814 121.221 120.400 0.013 0.000 2.052 250 K HA -0.154 4.166 4.320 -0.000 0.000 0.215 250 K C 2.400 178.976 176.600 -0.040 0.000 1.053 250 K CA 2.066 58.359 56.287 0.010 0.000 0.934 250 K CB -0.451 32.078 32.500 0.049 0.000 0.717 250 K HN 0.182 nan 8.250 nan 0.000 0.450 251 I N 0.976 121.480 120.570 -0.111 0.000 2.394 251 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 251 I C 1.725 177.605 176.117 -0.394 0.000 1.136 251 I CA 0.822 61.894 61.300 -0.379 0.000 1.425 251 I CB 0.098 37.650 38.000 -0.748 0.000 1.079 251 I HN 0.150 nan 8.210 nan 0.000 0.425 252 I N 0.770 121.252 120.570 -0.147 0.000 2.315 252 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 252 I C 2.018 178.177 176.117 0.070 0.000 1.117 252 I CA 1.393 62.729 61.300 0.060 0.000 1.404 252 I CB -1.537 36.532 38.000 0.116 0.000 1.071 252 I HN 0.261 nan 8.210 nan 0.000 0.419 253 D N 1.166 121.568 120.400 0.003 0.000 2.178 253 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 253 D C 2.276 178.622 176.300 0.076 0.000 0.980 253 D CA 1.380 55.407 54.000 0.044 0.000 0.842 253 D CB 0.041 40.855 40.800 0.025 0.000 0.948 253 D HN 0.297 nan 8.370 nan 0.000 0.472 254 A N 0.186 122.986 122.820 -0.033 0.000 1.855 254 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 254 A C 2.109 179.689 177.584 -0.007 0.000 1.191 254 A CA 1.079 53.072 52.037 -0.073 0.000 0.613 254 A CB -1.223 17.641 19.000 -0.227 0.000 0.829 254 A HN 0.289 nan 8.150 nan 0.000 0.442 255 Y N -2.163 118.170 120.300 0.054 0.000 2.207 255 Y HA -0.241 4.308 4.550 -0.000 0.000 0.287 255 Y C 2.245 178.283 175.900 0.231 0.000 1.156 255 Y CA 1.355 59.538 58.100 0.137 0.000 1.182 255 Y CB -0.346 38.225 38.460 0.185 0.000 0.979 255 Y HN 0.418 nan 8.280 nan 0.000 0.521 256 F N 0.197 120.181 119.950 0.056 0.000 2.186 256 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 256 F C 2.127 177.935 175.800 0.014 0.000 1.090 256 F CA 1.412 59.166 58.000 -0.410 0.000 1.307 256 F CB -0.300 38.352 39.000 -0.580 0.000 1.019 256 F HN -0.237 nan 8.300 nan 0.000 0.489 257 S N -1.408 114.369 115.700 0.128 0.000 2.631 257 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 257 S C 0.041 174.760 174.600 0.199 0.000 0.958 257 S CA 0.587 58.853 58.200 0.110 0.000 0.920 257 S CB -0.749 62.535 63.200 0.140 0.000 0.776 257 S HN 0.636 nan 8.310 nan 0.000 0.517 258 H N 0.792 119.924 119.070 0.102 0.000 2.903 258 H HA -0.151 4.404 4.556 -0.000 0.000 0.285 258 H C 0.082 175.449 175.328 0.065 0.000 1.231 258 H CA 1.141 57.260 56.048 0.118 0.000 1.135 258 H CB -1.476 28.343 29.762 0.094 0.000 1.328 258 H HN 0.343 nan 8.280 nan 0.000 0.388 259 T N -0.497 114.075 114.554 0.029 0.000 2.924 259 T HA 0.591 4.941 4.350 -0.000 0.000 0.291 259 T C 0.330 174.976 174.700 -0.091 0.000 1.045 259 T CA -0.665 61.418 62.100 -0.027 0.000 1.015 259 T CB 1.103 69.988 68.868 0.028 0.000 1.103 259 T HN 0.292 nan 8.240 nan 0.000 0.496 260 I N 4.899 125.377 120.570 -0.153 0.000 2.396 260 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 260 I C -2.048 174.129 176.117 0.099 0.000 1.056 260 I CA -2.255 59.000 61.300 -0.074 0.000 1.365 260 I CB 1.492 39.404 38.000 -0.147 0.000 1.407 260 I HN 0.473 nan 8.210 nan 0.000 0.509 261 P HA 0.217 nan 4.420 nan 0.000 0.276 261 P C -0.610 176.860 177.300 0.283 0.000 1.235 261 P CA -0.017 63.121 63.100 0.063 0.000 0.772 261 P CB 0.489 32.055 31.700 -0.223 0.000 0.871 262 I N 4.337 125.074 120.570 0.278 0.000 2.347 262 I HA 0.245 4.414 4.170 -0.000 0.000 0.283 262 I C -0.304 176.011 176.117 0.330 0.000 1.058 262 I CA -0.701 60.781 61.300 0.303 0.000 1.202 262 I CB 0.111 38.234 38.000 0.204 0.000 1.386 262 I HN 0.330 nan 8.210 nan 0.000 0.475 263 Y N 6.547 126.969 120.300 0.204 0.000 2.360 263 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 263 Y C -1.090 174.685 175.900 -0.209 0.000 1.039 263 Y CA -0.620 57.505 58.100 0.041 0.000 1.109 263 Y CB 1.419 39.934 38.460 0.093 0.000 1.201 263 Y HN 0.565 nan 8.280 nan 0.000 0.458 264 W N 5.842 126.089 121.300 -1.754 0.000 3.372 264 W HA 0.574 5.234 4.660 -0.000 0.000 0.315 264 W C -0.474 175.306 176.519 -1.231 0.000 1.223 264 W CA 0.044 56.432 57.345 -1.596 0.000 1.202 264 W CB 1.668 29.710 29.460 -2.363 0.000 1.367 264 W HN 0.838 nan 8.180 nan 0.000 0.531 265 G N 1.303 109.316 108.800 -1.312 0.000 2.725 265 G HA2 0.034 3.994 3.960 -0.000 0.000 0.100 265 G HA3 0.034 3.994 3.960 -0.000 0.000 0.100 265 G C -0.434 174.064 174.900 -0.669 0.000 2.315 265 G CA -0.029 44.450 45.100 -1.035 0.000 1.153 265 G HN 0.924 nan 8.290 nan 0.000 0.325 266 S N 2.575 118.111 115.700 -0.274 0.000 2.465 266 S HA 0.599 5.068 4.470 -0.000 0.000 0.279 266 S C -1.456 172.714 174.600 -0.716 0.000 1.201 266 S CA -0.810 57.175 58.200 -0.357 0.000 1.053 266 S CB 1.748 64.930 63.200 -0.030 0.000 0.953 266 S HN 0.094 nan 8.310 nan 0.000 0.488 267 P HA 0.017 nan 4.420 nan 0.000 0.234 267 P C 0.603 177.611 177.300 -0.488 0.000 1.167 267 P CA 0.462 62.893 63.100 -1.115 0.000 0.763 267 P CB 0.117 31.189 31.700 -1.046 0.000 0.835 268 S N -2.517 112.971 115.700 -0.353 0.000 2.575 268 S HA 0.087 4.556 4.470 -0.000 0.000 0.237 268 S C 1.482 176.044 174.600 -0.063 0.000 0.975 268 S CA -0.300 57.835 58.200 -0.108 0.000 0.960 268 S CB -0.937 62.275 63.200 0.020 0.000 0.822 268 S HN -0.045 nan 8.310 nan 0.000 0.472 269 V N 2.053 121.952 119.914 -0.025 0.000 2.546 269 V HA -0.164 3.955 4.120 -0.000 0.000 0.254 269 V C 2.478 178.626 176.094 0.091 0.000 1.076 269 V CA 2.043 64.360 62.300 0.028 0.000 1.087 269 V CB -1.072 30.742 31.823 -0.015 0.000 0.674 269 V HN 0.693 nan 8.190 nan 0.000 0.470 270 A N -0.841 122.055 122.820 0.127 0.000 2.121 270 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 270 A C 2.178 179.754 177.584 -0.012 0.000 1.154 270 A CA 1.544 53.663 52.037 0.137 0.000 0.679 270 A CB -0.408 18.642 19.000 0.084 0.000 0.795 270 A HN 0.643 nan 8.150 nan 0.000 0.458 271 K N -0.304 120.005 120.400 -0.153 0.000 2.103 271 K HA -0.083 4.236 4.320 -0.000 0.000 0.204 271 K C 1.031 177.425 176.600 -0.343 0.000 1.052 271 K CA 1.292 57.349 56.287 -0.384 0.000 0.945 271 K CB -0.080 31.880 32.500 -0.901 0.000 0.722 271 K HN 0.428 nan 8.250 nan 0.000 0.443 272 D N -0.397 119.826 120.400 -0.295 0.000 2.162 272 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 272 D C 0.074 175.826 176.300 -0.915 0.000 0.964 272 D CA 0.984 54.717 54.000 -0.446 0.000 0.847 272 D CB 0.301 40.850 40.800 -0.419 0.000 0.988 272 D HN -0.040 nan 8.370 nan 0.000 0.480 273 F N 0.383 120.254 119.950 -0.132 0.000 2.563 273 F HA 0.201 4.727 4.527 -0.000 0.000 0.316 273 F C 0.613 176.466 175.800 0.089 0.000 1.076 273 F CA -1.212 56.723 58.000 -0.108 0.000 0.921 273 F CB 0.949 39.815 39.000 -0.224 0.000 1.209 273 F HN -0.307 nan 8.300 nan 0.000 0.462 274 N N 4.824 123.656 118.700 0.220 0.000 2.417 274 N HA -0.002 4.738 4.740 -0.000 0.000 0.272 274 N C -1.677 174.022 175.510 0.315 0.000 1.304 274 N CA -0.960 52.197 53.050 0.178 0.000 0.906 274 N CB 0.924 39.455 38.487 0.074 0.000 1.135 274 N HN 0.249 nan 8.380 nan 0.000 0.483 275 P HA -0.138 nan 4.420 nan 0.000 0.225 275 P C 0.299 177.475 177.300 -0.207 0.000 1.148 275 P CA 1.245 64.243 63.100 -0.170 0.000 0.779 275 P CB 0.187 31.800 31.700 -0.145 0.000 0.780 276 K N 0.166 120.553 120.400 -0.020 0.000 2.432 276 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 276 K C 1.790 178.438 176.600 0.081 0.000 1.038 276 K CA 1.140 57.439 56.287 0.020 0.000 0.986 276 K CB -0.131 32.393 32.500 0.040 0.000 0.782 276 K HN 0.228 nan 8.250 nan 0.000 0.485 277 S N 0.068 115.873 115.700 0.175 0.000 2.577 277 S HA 0.136 4.605 4.470 -0.000 0.000 0.219 277 S C 0.148 175.016 174.600 0.446 0.000 0.962 277 S CA -0.760 57.618 58.200 0.297 0.000 0.921 277 S CB -0.487 62.931 63.200 0.363 0.000 0.789 277 S HN 0.289 nan 8.310 nan 0.000 0.497 278 F N -2.378 117.670 119.950 0.165 0.000 2.807 278 F HA 0.672 5.199 4.527 -0.000 0.000 0.316 278 F C -1.673 174.273 175.800 0.245 0.000 1.162 278 F CA -1.625 56.465 58.000 0.151 0.000 0.910 278 F CB 1.000 40.028 39.000 0.047 0.000 1.314 278 F HN -0.271 nan 8.300 nan 0.000 0.454 279 V N 2.899 123.021 119.914 0.346 0.000 2.339 279 V HA 0.205 4.325 4.120 -0.000 0.000 0.261 279 V C -0.215 176.079 176.094 0.334 0.000 1.058 279 V CA -0.386 62.127 62.300 0.354 0.000 0.897 279 V CB 0.410 32.502 31.823 0.448 0.000 1.052 279 V HN 0.657 nan 8.190 nan 0.000 0.480 280 N N 4.983 123.711 118.700 0.047 0.000 2.555 280 N HA 0.098 4.837 4.740 -0.000 0.000 0.244 280 N C 0.955 176.637 175.510 0.288 0.000 1.114 280 N CA -0.018 53.163 53.050 0.217 0.000 0.963 280 N CB 1.421 39.878 38.487 -0.049 0.000 1.276 280 N HN 0.368 nan 8.380 nan 0.000 0.510 281 V N 3.151 123.234 119.914 0.281 0.000 2.546 281 V HA -0.249 3.871 4.120 -0.000 0.000 0.254 281 V C 1.934 178.176 176.094 0.246 0.000 1.076 281 V CA 1.435 63.917 62.300 0.302 0.000 1.087 281 V CB -0.831 31.019 31.823 0.045 0.000 0.674 281 V HN 0.727 nan 8.190 nan 0.000 0.470 282 H N 0.105 119.332 119.070 0.262 0.000 2.421 282 H HA -0.115 4.440 4.556 -0.000 0.000 0.298 282 H C 1.829 177.193 175.328 0.060 0.000 1.087 282 H CA 1.551 57.700 56.048 0.168 0.000 1.330 282 H CB -0.173 29.618 29.762 0.049 0.000 1.388 282 H HN 0.483 nan 8.280 nan 0.000 0.526 283 D N 0.095 120.486 120.400 -0.015 0.000 2.392 283 D HA -0.028 4.611 4.640 -0.000 0.000 0.228 283 D C -0.113 175.836 176.300 -0.585 0.000 1.003 283 D CA 0.529 54.326 54.000 -0.338 0.000 0.917 283 D CB -0.276 40.181 40.800 -0.571 0.000 0.890 283 D HN 0.149 nan 8.370 nan 0.000 0.532 284 F N -0.247 119.750 119.950 0.079 0.000 2.538 284 F HA 0.311 4.838 4.527 -0.000 0.000 0.325 284 F C 1.593 177.456 175.800 0.105 0.000 1.066 284 F CA -1.075 56.972 58.000 0.078 0.000 0.946 284 F CB 1.486 40.549 39.000 0.105 0.000 1.199 284 F HN -0.449 nan 8.300 nan 0.000 0.473 285 K N 0.826 121.390 120.400 0.273 0.000 2.283 285 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 285 K C -0.175 176.528 176.600 0.172 0.000 1.048 285 K CA 1.139 57.532 56.287 0.177 0.000 0.948 285 K CB -0.367 32.210 32.500 0.129 0.000 0.742 285 K HN 0.829 nan 8.250 nan 0.000 0.458 286 N N -2.904 115.935 118.700 0.231 0.000 3.179 286 N HA 0.098 4.837 4.740 -0.000 0.000 0.250 286 N C 0.064 175.779 175.510 0.343 0.000 1.507 286 N CA -0.914 52.247 53.050 0.185 0.000 0.883 286 N CB -0.021 38.525 38.487 0.099 0.000 1.435 286 N HN -0.277 nan 8.380 nan 0.000 0.532 287 F N 0.261 120.278 119.950 0.112 0.000 2.102 287 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 287 F C 1.354 177.172 175.800 0.030 0.000 1.105 287 F CA 1.186 59.273 58.000 0.144 0.000 1.239 287 F CB -0.061 38.994 39.000 0.093 0.000 0.991 287 F HN 0.554 nan 8.300 nan 0.000 0.474 288 D N 0.231 120.742 120.400 0.185 0.000 2.133 288 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 288 D C 1.918 178.215 176.300 -0.004 0.000 0.997 288 D CA 1.352 55.378 54.000 0.043 0.000 0.840 288 D CB -0.351 40.468 40.800 0.033 0.000 0.947 288 D HN 0.331 nan 8.370 nan 0.000 0.452 289 E N 0.001 120.213 120.200 0.021 0.000 2.072 289 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 289 E C 2.129 178.480 176.600 -0.415 0.000 0.985 289 E CA 0.929 57.296 56.400 -0.055 0.000 0.801 289 E CB -0.082 29.692 29.700 0.124 0.000 0.750 289 E HN 0.279 nan 8.360 nan 0.000 0.452 290 A N 1.322 123.822 122.820 -0.535 0.000 1.897 290 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 290 A C 2.147 179.550 177.584 -0.301 0.000 1.181 290 A CA 0.754 52.241 52.037 -0.917 0.000 0.620 290 A CB -0.480 18.350 19.000 -0.283 0.000 0.821 290 A HN 0.121 nan 8.150 nan 0.000 0.443 291 I N 0.026 120.518 120.570 -0.130 0.000 2.286 291 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 291 I C 1.763 177.822 176.117 -0.097 0.000 1.115 291 I CA 1.518 62.746 61.300 -0.119 0.000 1.392 291 I CB -0.609 37.276 38.000 -0.193 0.000 1.065 291 I HN 0.260 nan 8.210 nan 0.000 0.418 292 D N 0.347 120.693 120.400 -0.089 0.000 2.097 292 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 292 D C 1.949 178.278 176.300 0.049 0.000 0.989 292 D CA 1.350 55.337 54.000 -0.021 0.000 0.827 292 D CB -0.465 40.332 40.800 -0.006 0.000 0.966 292 D HN 0.324 nan 8.370 nan 0.000 0.456 293 Y N 1.168 121.374 120.300 -0.157 0.000 2.224 293 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 293 Y C 2.099 178.042 175.900 0.072 0.000 1.146 293 Y CA 1.052 59.120 58.100 -0.053 0.000 1.182 293 Y CB -0.414 37.943 38.460 -0.173 0.000 0.983 293 Y HN -0.061 nan 8.280 nan 0.000 0.524 294 I N -0.009 120.522 120.570 -0.064 0.000 2.226 294 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 294 I C 2.451 178.509 176.117 -0.098 0.000 1.100 294 I CA 1.410 62.598 61.300 -0.187 0.000 1.374 294 I CB -0.378 37.514 38.000 -0.180 0.000 1.057 294 I HN 0.101 nan 8.210 nan 0.000 0.413 295 K N -0.002 120.380 120.400 -0.029 0.000 2.026 295 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 295 K C 2.248 178.926 176.600 0.130 0.000 1.048 295 K CA 1.836 58.133 56.287 0.017 0.000 0.929 295 K CB -0.563 31.931 32.500 -0.011 0.000 0.713 295 K HN 0.264 nan 8.250 nan 0.000 0.439 296 Y N 2.127 122.441 120.300 0.023 0.000 2.081 296 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 296 Y C 2.029 178.012 175.900 0.139 0.000 1.163 296 Y CA 1.628 59.767 58.100 0.064 0.000 1.135 296 Y CB -0.469 37.952 38.460 -0.064 0.000 0.970 296 Y HN -0.048 nan 8.280 nan 0.000 0.498 297 L N -0.774 120.562 121.223 0.187 0.000 2.131 297 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 297 L C 2.340 179.476 176.870 0.443 0.000 1.092 297 L CA 1.667 56.667 54.840 0.267 0.000 0.759 297 L CB -0.721 41.520 42.059 0.302 0.000 0.903 297 L HN 0.332 nan 8.230 nan 0.000 0.435 298 H N -0.126 119.138 119.070 0.323 0.000 2.546 298 H HA -0.076 4.479 4.556 -0.000 0.000 0.277 298 H C 1.691 177.039 175.328 0.033 0.000 1.004 298 H CA 1.540 57.767 56.048 0.298 0.000 1.231 298 H CB 0.104 30.006 29.762 0.233 0.000 1.382 298 H HN 0.336 nan 8.280 nan 0.000 0.580 299 T N -3.498 111.015 114.554 -0.069 0.000 3.091 299 T HA 0.137 4.486 4.350 -0.000 0.000 0.277 299 T C 0.077 174.550 174.700 -0.377 0.000 0.996 299 T CA -0.477 61.467 62.100 -0.260 0.000 0.897 299 T CB -0.134 68.589 68.868 -0.241 0.000 1.109 299 T HN 0.367 nan 8.240 nan 0.000 0.534 300 H N 2.305 121.201 119.070 -0.290 0.000 2.423 300 H HA 0.272 4.828 4.556 -0.000 0.000 0.237 300 H C 1.079 176.336 175.328 -0.119 0.000 1.391 300 H CA -0.452 55.416 56.048 -0.301 0.000 1.453 300 H CB 1.325 30.692 29.762 -0.659 0.000 1.484 300 H HN 0.415 nan 8.280 nan 0.000 0.505 301 K N 1.330 121.712 120.400 -0.029 0.000 2.066 301 K HA -0.325 3.995 4.320 -0.000 0.000 0.221 301 K C 1.012 177.677 176.600 0.108 0.000 1.056 301 K CA 2.210 58.515 56.287 0.029 0.000 0.950 301 K CB -0.224 32.268 32.500 -0.014 0.000 0.726 301 K HN 0.391 nan 8.250 nan 0.000 0.456 302 N N 1.012 119.764 118.700 0.088 0.000 2.061 302 N HA -0.208 4.531 4.740 -0.000 0.000 0.193 302 N C 2.099 177.679 175.510 0.118 0.000 1.030 302 N CA 1.187 54.298 53.050 0.102 0.000 0.856 302 N CB -0.331 38.217 38.487 0.102 0.000 1.023 302 N HN 0.467 nan 8.380 nan 0.000 0.424 303 A N 0.881 123.793 122.820 0.155 0.000 1.883 303 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 303 A C 2.029 179.696 177.584 0.139 0.000 1.186 303 A CA 1.296 53.448 52.037 0.190 0.000 0.624 303 A CB -1.144 18.035 19.000 0.299 0.000 0.822 303 A HN 0.510 nan 8.150 nan 0.000 0.444 304 Y N 0.425 120.742 120.300 0.029 0.000 2.081 304 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 304 Y C 2.023 177.829 175.900 -0.157 0.000 1.163 304 Y CA 2.199 60.276 58.100 -0.038 0.000 1.135 304 Y CB -0.334 38.099 38.460 -0.045 0.000 0.970 304 Y HN 0.217 nan 8.280 nan 0.000 0.498 305 L N -0.105 121.054 121.223 -0.106 0.000 2.141 305 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 305 L C 2.189 178.822 176.870 -0.394 0.000 1.094 305 L CA 1.224 55.802 54.840 -0.438 0.000 0.763 305 L CB -0.642 41.293 42.059 -0.207 0.000 0.908 305 L HN 0.281 nan 8.230 nan 0.000 0.437 306 D N -0.041 120.294 120.400 -0.108 0.000 2.103 306 D HA -0.293 4.347 4.640 -0.000 0.000 0.190 306 D C 2.112 178.387 176.300 -0.042 0.000 0.997 306 D CA 1.781 55.780 54.000 -0.002 0.000 0.833 306 D CB -0.146 40.690 40.800 0.060 0.000 0.961 306 D HN 0.297 nan 8.370 nan 0.000 0.447 307 M N 0.222 119.767 119.600 -0.092 0.000 2.065 307 M HA -0.205 4.275 4.480 -0.000 0.000 0.259 307 M C 2.244 178.446 176.300 -0.163 0.000 1.071 307 M CA 1.269 56.522 55.300 -0.079 0.000 1.109 307 M CB -0.186 32.375 32.600 -0.065 0.000 1.313 307 M HN 0.030 nan 8.290 nan 0.000 0.408 308 L N -0.223 120.734 121.223 -0.443 0.000 2.189 308 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 308 L C 1.392 178.160 176.870 -0.171 0.000 1.097 308 L CA 1.823 56.374 54.840 -0.482 0.000 0.764 308 L CB -0.622 40.921 42.059 -0.860 0.000 0.900 308 L HN 0.432 nan 8.230 nan 0.000 0.436 309 Y N -1.015 119.228 120.300 -0.095 0.000 2.462 309 Y HA 0.266 4.816 4.550 -0.000 0.000 0.261 309 Y C 1.197 177.084 175.900 -0.022 0.000 1.146 309 Y CA -1.131 56.946 58.100 -0.039 0.000 1.283 309 Y CB -0.470 37.985 38.460 -0.008 0.000 1.090 309 Y HN 0.094 nan 8.280 nan 0.000 0.526 310 E N 1.283 121.556 120.200 0.122 0.000 2.418 310 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 310 E C 0.137 176.753 176.600 0.026 0.000 1.070 310 E CA -0.114 56.331 56.400 0.074 0.000 0.931 310 E CB 0.564 30.308 29.700 0.073 0.000 0.954 310 E HN 0.108 nan 8.360 nan 0.000 0.439 311 N N 2.772 121.461 118.700 -0.018 0.000 2.483 311 N HA 0.009 4.749 4.740 -0.000 0.000 0.264 311 N C -1.941 173.487 175.510 -0.137 0.000 1.197 311 N CA -1.389 51.603 53.050 -0.097 0.000 0.927 311 N CB 0.909 39.330 38.487 -0.111 0.000 1.065 311 N HN 0.039 nan 8.380 nan 0.000 0.461 312 P HA -0.033 nan 4.420 nan 0.000 0.218 312 P C 0.023 177.221 177.300 -0.170 0.000 1.148 312 P CA 1.080 63.893 63.100 -0.478 0.000 0.822 312 P CB 0.300 31.330 31.700 -1.116 0.000 0.784 313 L N -0.884 120.182 121.223 -0.262 0.000 2.399 313 L HA 0.199 4.539 4.340 -0.000 0.000 0.265 313 L C 0.686 177.345 176.870 -0.351 0.000 1.089 313 L CA -0.772 53.848 54.840 -0.368 0.000 0.802 313 L CB 0.529 42.260 42.059 -0.546 0.000 1.180 313 L HN -0.166 nan 8.230 nan 0.000 0.454 314 N N -0.502 117.883 118.700 -0.525 0.000 2.424 314 N HA 0.338 5.078 4.740 -0.000 0.000 0.257 314 N C -0.732 174.489 175.510 -0.482 0.000 1.250 314 N CA -0.126 52.654 53.050 -0.449 0.000 0.946 314 N CB 0.915 39.105 38.487 -0.495 0.000 1.175 314 N HN 0.611 nan 8.380 nan 0.000 0.477 315 T N -1.140 113.368 114.554 -0.077 0.000 2.916 315 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 315 T C -1.189 173.685 174.700 0.291 0.000 1.055 315 T CA -0.808 61.349 62.100 0.095 0.000 1.009 315 T CB 1.458 70.346 68.868 0.033 0.000 1.118 315 T HN 0.216 nan 8.240 nan 0.000 0.497 316 L N 1.818 123.198 121.223 0.262 0.000 2.441 316 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 316 L C -1.092 175.822 176.870 0.073 0.000 0.973 316 L CA 0.132 55.056 54.840 0.140 0.000 0.842 316 L CB 0.878 42.955 42.059 0.030 0.000 1.239 316 L HN 0.786 nan 8.230 nan 0.000 0.406 317 D N 4.453 124.882 120.400 0.048 0.000 2.689 317 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 317 D C 1.190 177.508 176.300 0.029 0.000 1.148 317 D CA 1.686 55.704 54.000 0.029 0.000 0.656 317 D CB -1.226 39.584 40.800 0.016 0.000 1.050 317 D HN 1.292 nan 8.370 nan 0.000 0.426 318 G N -0.888 107.932 108.800 0.034 0.000 2.267 318 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 318 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 318 G C 0.413 175.326 174.900 0.021 0.000 0.998 318 G CA 0.687 45.800 45.100 0.022 0.000 0.620 318 G HN 0.536 nan 8.290 nan 0.000 0.529 319 K N 1.381 121.806 120.400 0.041 0.000 2.227 319 K HA 0.664 4.984 4.320 -0.000 0.000 0.280 319 K C 0.657 177.296 176.600 0.065 0.000 1.041 319 K CA 0.151 56.462 56.287 0.040 0.000 0.905 319 K CB 1.091 33.618 32.500 0.045 0.000 1.068 319 K HN 0.472 nan 8.250 nan 0.000 0.470 320 A N 3.830 126.640 122.820 -0.017 0.000 2.425 320 A HA 0.294 4.614 4.320 -0.000 0.000 0.249 320 A C -0.910 176.629 177.584 -0.075 0.000 1.084 320 A CA -0.039 51.925 52.037 -0.123 0.000 0.781 320 A CB -0.076 18.793 19.000 -0.219 0.000 1.019 320 A HN 0.716 nan 8.150 nan 0.000 0.490 321 Y N -1.021 119.167 120.300 -0.186 0.000 2.562 321 Y HA 0.735 5.285 4.550 -0.000 0.000 0.345 321 Y C -1.230 174.542 175.900 -0.214 0.000 1.045 321 Y CA -2.014 56.001 58.100 -0.141 0.000 1.028 321 Y CB 0.772 39.219 38.460 -0.022 0.000 1.297 321 Y HN 0.457 nan 8.280 nan 0.000 0.463 322 F N 2.187 122.256 119.950 0.197 0.000 2.385 322 F HA 0.283 4.810 4.527 -0.000 0.000 0.336 322 F C 0.105 176.116 175.800 0.352 0.000 1.100 322 F CA -0.644 57.453 58.000 0.163 0.000 1.116 322 F CB 0.569 39.693 39.000 0.207 0.000 1.166 322 F HN 0.613 nan 8.300 nan 0.000 0.511 323 Y N 3.435 123.949 120.300 0.357 0.000 2.810 323 Y HA -0.088 4.462 4.550 -0.000 0.000 0.332 323 Y C 0.920 176.961 175.900 0.235 0.000 1.243 323 Y CA -0.105 58.191 58.100 0.326 0.000 1.537 323 Y CB 0.003 38.588 38.460 0.208 0.000 1.265 323 Y HN 0.733 nan 8.280 nan 0.000 0.572 324 Q N 3.311 122.875 119.800 -0.393 0.000 2.480 324 Q HA -0.399 3.940 4.340 -0.000 0.000 0.265 324 Q C -0.047 175.884 176.000 -0.116 0.000 1.072 324 Q CA 0.823 56.412 55.803 -0.356 0.000 1.018 324 Q CB -1.383 27.055 28.738 -0.499 0.000 1.433 324 Q HN 0.914 nan 8.270 nan 0.000 0.513 325 N N -1.135 117.585 118.700 0.033 0.000 2.735 325 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 325 N C -0.253 175.281 175.510 0.040 0.000 1.083 325 N CA 1.151 54.255 53.050 0.090 0.000 0.703 325 N CB -1.037 37.468 38.487 0.030 0.000 1.005 325 N HN 0.399 nan 8.380 nan 0.000 0.550 326 L N 0.804 122.029 121.223 0.002 0.000 2.578 326 L HA 0.223 4.563 4.340 -0.000 0.000 0.279 326 L C 0.724 177.466 176.870 -0.213 0.000 1.227 326 L CA 0.650 55.357 54.840 -0.221 0.000 0.900 326 L CB 0.412 42.237 42.059 -0.390 0.000 1.144 326 L HN 0.432 nan 8.230 nan 0.000 0.496 327 S N 3.308 118.896 115.700 -0.185 0.000 2.595 327 S HA 0.328 4.798 4.470 -0.000 0.000 0.270 327 S C 0.693 175.428 174.600 0.224 0.000 1.145 327 S CA -0.673 57.566 58.200 0.065 0.000 0.825 327 S CB -0.249 63.009 63.200 0.097 0.000 1.107 327 S HN 0.511 nan 8.310 nan 0.000 0.461 328 F N 1.227 121.222 119.950 0.076 0.000 2.095 328 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 328 F C 2.663 178.481 175.800 0.030 0.000 1.104 328 F CA 1.478 59.520 58.000 0.070 0.000 1.232 328 F CB -0.105 38.923 39.000 0.046 0.000 0.987 328 F HN 0.609 nan 8.300 nan 0.000 0.475 329 K N 0.324 120.854 120.400 0.217 0.000 2.063 329 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 329 K C 2.028 178.681 176.600 0.089 0.000 1.048 329 K CA 1.473 57.830 56.287 0.117 0.000 0.928 329 K CB -0.172 32.376 32.500 0.079 0.000 0.713 329 K HN 0.125 nan 8.250 nan 0.000 0.442 330 K N 0.943 121.385 120.400 0.070 0.000 2.097 330 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 330 K C 1.934 178.571 176.600 0.062 0.000 1.050 330 K CA 1.075 57.383 56.287 0.036 0.000 0.938 330 K CB 0.035 32.520 32.500 -0.025 0.000 0.718 330 K HN 0.062 nan 8.250 nan 0.000 0.442 331 I N 0.926 121.535 120.570 0.064 0.000 2.286 331 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 331 I C 2.044 178.321 176.117 0.266 0.000 1.104 331 I CA 0.871 62.247 61.300 0.127 0.000 1.397 331 I CB -0.061 37.967 38.000 0.046 0.000 1.072 331 I HN 0.148 nan 8.210 nan 0.000 0.417 332 L N 0.360 121.681 121.223 0.164 0.000 2.093 332 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 332 L C 2.789 179.768 176.870 0.182 0.000 1.085 332 L CA 1.129 56.074 54.840 0.175 0.000 0.755 332 L CB -0.617 41.489 42.059 0.079 0.000 0.904 332 L HN 0.211 nan 8.230 nan 0.000 0.435 333 A N -0.212 122.691 122.820 0.138 0.000 1.898 333 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 333 A C 2.165 179.814 177.584 0.108 0.000 1.181 333 A CA 1.356 53.454 52.037 0.100 0.000 0.620 333 A CB -0.800 18.246 19.000 0.076 0.000 0.819 333 A HN 0.377 nan 8.150 nan 0.000 0.442 334 F N -0.423 119.509 119.950 -0.031 0.000 2.095 334 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 334 F C 1.871 177.520 175.800 -0.253 0.000 1.104 334 F CA 1.786 59.697 58.000 -0.149 0.000 1.232 334 F CB -0.450 38.430 39.000 -0.200 0.000 0.987 334 F HN 0.220 nan 8.300 nan 0.000 0.475 335 F N 0.552 120.470 119.950 -0.054 0.000 2.259 335 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 335 F C 2.478 178.179 175.800 -0.164 0.000 1.088 335 F CA 1.454 59.345 58.000 -0.181 0.000 1.358 335 F CB -0.599 38.379 39.000 -0.037 0.000 1.040 335 F HN -0.105 nan 8.300 nan 0.000 0.505 336 K N -0.201 120.251 120.400 0.086 0.000 2.097 336 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 336 K C 1.843 178.404 176.600 -0.065 0.000 1.050 336 K CA 1.766 58.090 56.287 0.062 0.000 0.938 336 K CB -0.189 32.350 32.500 0.064 0.000 0.718 336 K HN 0.158 nan 8.250 nan 0.000 0.442 337 T N 1.476 115.938 114.554 -0.153 0.000 2.812 337 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 337 T C 1.835 176.352 174.700 -0.306 0.000 1.042 337 T CA 1.092 63.079 62.100 -0.190 0.000 1.140 337 T CB -0.081 68.671 68.868 -0.194 0.000 0.870 337 T HN 0.160 nan 8.240 nan 0.000 0.445 338 I N 0.835 121.055 120.570 -0.583 0.000 2.099 338 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 338 I C 2.288 178.176 176.117 -0.382 0.000 1.066 338 I CA 1.412 62.220 61.300 -0.820 0.000 1.324 338 I CB -0.382 36.900 38.000 -1.196 0.000 1.037 338 I HN 0.194 nan 8.210 nan 0.000 0.401 339 L N 0.172 121.250 121.223 -0.242 0.000 2.042 339 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 339 L C 2.305 179.134 176.870 -0.070 0.000 1.076 339 L CA 1.553 56.326 54.840 -0.112 0.000 0.749 339 L CB -0.544 41.484 42.059 -0.050 0.000 0.893 339 L HN 0.287 nan 8.230 nan 0.000 0.432 340 E N -0.755 119.404 120.200 -0.067 0.000 2.435 340 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 340 E C 0.366 176.940 176.600 -0.042 0.000 1.029 340 E CA -0.126 56.249 56.400 -0.042 0.000 0.865 340 E CB -0.028 29.654 29.700 -0.030 0.000 0.833 340 E HN 0.269 nan 8.360 nan 0.000 0.510 341 N N 1.531 120.201 118.700 -0.049 0.000 2.419 341 N HA -0.009 4.731 4.740 -0.000 0.000 0.264 341 N C -0.239 175.254 175.510 -0.029 0.000 1.031 341 N CA 0.001 53.040 53.050 -0.018 0.000 0.951 341 N CB 1.008 39.527 38.487 0.054 0.000 1.101 341 N HN -0.147 nan 8.380 nan 0.000 0.488 342 D N 1.310 121.673 120.400 -0.061 0.000 2.350 342 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 342 D C -0.141 176.069 176.300 -0.151 0.000 1.031 342 D CA 0.459 54.411 54.000 -0.080 0.000 0.861 342 D CB 0.103 40.862 40.800 -0.069 0.000 0.926 342 D HN 0.460 nan 8.370 nan 0.000 0.520 343 T N 1.903 116.315 114.554 -0.237 0.000 2.867 343 T HA 0.099 4.449 4.350 -0.000 0.000 0.297 343 T C 0.901 175.249 174.700 -0.587 0.000 0.989 343 T CA 0.101 61.931 62.100 -0.450 0.000 1.159 343 T CB 0.748 69.210 68.868 -0.676 0.000 0.928 343 T HN -0.007 nan 8.240 nan 0.000 0.538 344 I N 3.936 124.218 120.570 -0.480 0.000 2.352 344 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 344 I C 0.380 176.161 176.117 -0.560 0.000 1.036 344 I CA -0.219 60.787 61.300 -0.490 0.000 1.336 344 I CB 0.764 38.492 38.000 -0.454 0.000 1.407 344 I HN 0.803 nan 8.210 nan 0.000 0.497 345 Y N 4.173 124.295 120.300 -0.298 0.000 2.503 345 Y HA 0.013 4.563 4.550 -0.000 0.000 0.277 345 Y C 1.496 177.296 175.900 -0.167 0.000 1.102 345 Y CA -0.308 57.647 58.100 -0.242 0.000 1.261 345 Y CB 0.017 38.294 38.460 -0.305 0.000 1.096 345 Y HN 0.560 nan 8.280 nan 0.000 0.546 346 H N 0.079 119.172 119.070 0.039 0.000 2.757 346 H HA 0.022 4.578 4.556 -0.000 0.000 0.370 346 H C -0.719 174.591 175.328 -0.030 0.000 1.172 346 H CA -0.593 55.456 56.048 0.003 0.000 1.426 346 H CB 0.522 30.254 29.762 -0.051 0.000 1.438 346 H HN 0.052 nan 8.280 nan 0.000 0.612 347 D N 1.395 121.898 120.400 0.173 0.000 2.531 347 D HA -0.063 4.576 4.640 -0.000 0.000 0.239 347 D C 0.096 176.435 176.300 0.064 0.000 1.144 347 D CA 0.417 54.465 54.000 0.080 0.000 0.869 347 D CB 0.110 40.947 40.800 0.061 0.000 1.160 347 D HN 0.428 nan 8.370 nan 0.000 0.484 348 N N 3.533 122.180 118.700 -0.087 0.000 2.645 348 N HA 0.168 4.908 4.740 -0.000 0.000 0.233 348 N C -2.320 172.917 175.510 -0.455 0.000 1.058 348 N CA -1.435 51.450 53.050 -0.275 0.000 0.942 348 N CB 0.620 38.877 38.487 -0.382 0.000 1.210 348 N HN 0.229 nan 8.380 nan 0.000 0.512 349 P HA 0.052 nan 4.420 nan 0.000 0.269 349 P C -0.834 176.190 177.300 -0.459 0.000 1.205 349 P CA 0.410 63.366 63.100 -0.239 0.000 0.780 349 P CB 0.644 32.255 31.700 -0.147 0.000 0.858 350 F N -0.409 119.435 119.950 -0.176 0.000 2.662 350 F HA 0.181 4.708 4.527 -0.000 0.000 0.319 350 F C -0.401 174.990 175.800 -0.681 0.000 1.079 350 F CA -1.156 56.573 58.000 -0.453 0.000 1.062 350 F CB 1.057 39.765 39.000 -0.486 0.000 1.299 350 F HN 0.058 nan 8.300 nan 0.000 0.487 351 I N 3.569 123.874 120.570 -0.442 0.000 2.460 351 I HA 0.489 4.659 4.170 -0.000 0.000 0.298 351 I C -0.441 175.329 176.117 -0.578 0.000 0.989 351 I CA -0.637 60.453 61.300 -0.352 0.000 1.173 351 I CB 1.417 39.340 38.000 -0.129 0.000 1.338 351 I HN 0.391 nan 8.210 nan 0.000 0.456 352 F N 0.000 119.985 119.950 0.059 0.000 2.286 352 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 352 F CA 0.000 58.019 58.000 0.031 0.000 1.383 352 F CB 0.000 39.019 39.000 0.031 0.000 1.145 352 F HN 0.000 nan 8.300 nan 0.000 0.574