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 2zbk_1_E DATA FIRST_RESID 10 DATA SEQUENCE DKEARRKAAN ILRDKFLNLV EQLKKGEPLV MEIPMXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXLRRN FLDLNEAKRF MQTVLMASII YDALVSDEYP TIRDLYYRGK DATA SEQUENCE HSLLLKSIEX XXXXXXENTW DEQKESDSVI VDIEVFTSLL REEMLILSKE DATA SEQUENCE KGKVVGNLRI RSGNDVIDLS KTGHGAYAIE PTPDLIDFID VDAEFVLVVE DATA SEQUENCE KDAVFQQLHR AGFWKQYKSI LITSAGQPDR ATRRFVRRLN EELKLPVYIL DATA SEQUENCE TDADPYGWYI FSVFRIGSIS XXXXXERLAT PDAKFLGVSM GDIFGNSRKK DATA SEQUENCE PYLSEAERKN YIIKAKDADI KRAEEIKNYE WFKTKAWQEE INTFLQRKAK DATA SEQUENCE LEIEAMASKG LKFLAFQYIP EKITNKDYIA 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.303 176.300 0.005 0.000 2.045 10 D CA 0.000 54.002 54.000 0.002 0.000 0.868 10 D CB 0.000 40.801 40.800 0.002 0.000 0.688 11 K N 0.853 121.258 120.400 0.009 0.000 2.579 11 K HA 0.007 4.327 4.320 -0.000 0.000 0.277 11 K C 0.548 177.153 176.600 0.009 0.000 0.985 11 K CA 0.701 56.996 56.287 0.014 0.000 1.088 11 K CB 0.927 33.441 32.500 0.023 0.000 0.836 11 K HN 0.059 nan 8.250 nan 0.000 0.487 12 E N 2.444 122.647 120.200 0.006 0.000 3.190 12 E HA 0.188 4.538 4.350 -0.000 0.000 0.249 12 E C 1.399 177.999 176.600 -0.000 0.000 1.067 12 E CA 0.569 56.970 56.400 0.002 0.000 0.919 12 E CB -0.751 28.948 29.700 -0.002 0.000 3.128 12 E HN 0.508 nan 8.360 nan 0.000 0.585 13 A N 1.041 123.856 122.820 -0.008 0.000 2.245 13 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 13 A C 1.950 179.528 177.584 -0.010 0.000 1.171 13 A CA 1.645 53.675 52.037 -0.013 0.000 0.688 13 A CB -0.626 18.358 19.000 -0.026 0.000 0.781 13 A HN 0.276 nan 8.150 nan 0.000 0.479 14 R N -0.659 119.841 120.500 -0.001 0.000 2.064 14 R HA -0.031 4.309 4.340 -0.000 0.000 0.221 14 R C 2.215 178.531 176.300 0.028 0.000 1.136 14 R CA 1.184 57.291 56.100 0.012 0.000 0.980 14 R CB -0.283 30.029 30.300 0.021 0.000 0.876 14 R HN 0.672 nan 8.270 nan 0.000 0.437 15 R N 1.434 121.949 120.500 0.024 0.000 2.377 15 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 15 R C 1.351 177.659 176.300 0.015 0.000 1.075 15 R CA 1.117 57.229 56.100 0.020 0.000 1.035 15 R CB -0.128 30.180 30.300 0.012 0.000 0.857 15 R HN 0.073 nan 8.270 nan 0.000 0.475 16 K N 0.901 121.309 120.400 0.012 0.000 1.965 16 K HA -0.082 4.237 4.320 -0.000 0.000 0.214 16 K C 2.231 178.842 176.600 0.018 0.000 1.046 16 K CA 1.729 58.023 56.287 0.011 0.000 0.944 16 K CB -0.318 32.185 32.500 0.004 0.000 0.726 16 K HN 0.312 nan 8.250 nan 0.000 0.441 17 A N 1.307 124.139 122.820 0.020 0.000 1.898 17 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 17 A C 2.234 179.842 177.584 0.040 0.000 1.181 17 A CA 1.685 53.739 52.037 0.029 0.000 0.620 17 A CB -0.685 18.330 19.000 0.024 0.000 0.819 17 A HN 0.398 nan 8.150 nan 0.000 0.442 18 A N -0.384 122.459 122.820 0.040 0.000 2.285 18 A HA -0.182 4.137 4.320 -0.000 0.000 0.214 18 A C 1.782 179.376 177.584 0.015 0.000 1.188 18 A CA 1.601 53.658 52.037 0.032 0.000 0.707 18 A CB -0.678 18.341 19.000 0.031 0.000 0.771 18 A HN 0.711 nan 8.150 nan 0.000 0.488 19 N N -0.922 117.794 118.700 0.026 0.000 2.684 19 N HA 0.075 4.815 4.740 -0.000 0.000 0.220 19 N C 1.615 177.155 175.510 0.050 0.000 1.037 19 N CA 0.448 53.515 53.050 0.029 0.000 0.975 19 N CB 0.088 38.588 38.487 0.022 0.000 1.426 19 N HN 0.388 nan 8.380 nan 0.000 0.450 20 I N 2.072 122.671 120.570 0.049 0.000 2.800 20 I HA -0.187 3.983 4.170 -0.000 0.000 0.266 20 I C 2.043 178.216 176.117 0.094 0.000 1.249 20 I CA 0.354 61.691 61.300 0.060 0.000 1.458 20 I CB 0.070 38.095 38.000 0.043 0.000 1.093 20 I HN 0.267 nan 8.210 nan 0.000 0.466 21 L N 1.444 122.728 121.223 0.103 0.000 1.960 21 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 21 L C 2.623 179.633 176.870 0.233 0.000 1.090 21 L CA 2.034 56.973 54.840 0.164 0.000 0.759 21 L CB -1.135 41.000 42.059 0.126 0.000 0.892 21 L HN 0.353 nan 8.230 nan 0.000 0.436 22 R N 0.193 120.779 120.500 0.143 0.000 2.326 22 R HA -0.277 4.062 4.340 -0.000 0.000 0.216 22 R C 1.659 178.101 176.300 0.237 0.000 1.064 22 R CA 2.283 58.490 56.100 0.178 0.000 0.827 22 R CB -1.571 28.782 30.300 0.089 0.000 0.809 22 R HN 0.271 nan 8.270 nan 0.000 0.430 23 D N 0.772 121.268 120.400 0.160 0.000 2.200 23 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 23 D C 0.813 177.200 176.300 0.145 0.000 1.008 23 D CA 1.790 55.868 54.000 0.131 0.000 0.872 23 D CB -0.189 40.661 40.800 0.085 0.000 0.923 23 D HN 0.451 nan 8.370 nan 0.000 0.447 24 K N -0.783 119.711 120.400 0.156 0.000 3.226 24 K HA 0.106 4.426 4.320 -0.000 0.000 0.268 24 K C -0.018 176.708 176.600 0.210 0.000 1.217 24 K CA -0.233 56.135 56.287 0.134 0.000 1.242 24 K CB 0.382 32.930 32.500 0.081 0.000 1.389 24 K HN 0.082 nan 8.250 nan 0.000 0.406 25 F N -0.864 119.124 119.950 0.064 0.000 1.788 25 F HA 0.036 4.563 4.527 -0.000 0.000 0.235 25 F C 1.153 176.982 175.800 0.049 0.000 1.248 25 F CA -0.445 57.605 58.000 0.083 0.000 1.301 25 F CB -0.572 38.509 39.000 0.135 0.000 1.951 25 F HN -0.069 nan 8.300 nan 0.000 0.199 26 L N 1.763 123.199 121.223 0.355 0.000 2.082 26 L HA -0.384 3.956 4.340 -0.000 0.000 0.223 26 L C 1.690 178.611 176.870 0.084 0.000 1.086 26 L CA 2.819 57.650 54.840 -0.014 0.000 0.793 26 L CB -0.626 41.375 42.059 -0.095 0.000 0.896 26 L HN 0.359 nan 8.230 nan 0.000 0.441 27 N N -0.199 118.575 118.700 0.122 0.000 2.084 27 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 27 N C 1.852 177.429 175.510 0.112 0.000 1.030 27 N CA 1.675 54.778 53.050 0.088 0.000 0.849 27 N CB -0.468 38.060 38.487 0.069 0.000 1.012 27 N HN 0.399 nan 8.380 nan 0.000 0.423 28 L N 0.004 121.316 121.223 0.147 0.000 2.027 28 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 28 L C 2.097 179.165 176.870 0.330 0.000 1.074 28 L CA 0.833 55.763 54.840 0.149 0.000 0.745 28 L CB -0.267 41.800 42.059 0.013 0.000 0.898 28 L HN 0.013 nan 8.230 nan 0.000 0.433 29 V N -0.343 119.773 119.914 0.337 0.000 2.515 29 V HA -0.194 3.925 4.120 -0.000 0.000 0.250 29 V C 1.017 177.177 176.094 0.110 0.000 1.058 29 V CA 0.790 63.232 62.300 0.237 0.000 1.064 29 V CB -0.288 31.678 31.823 0.238 0.000 0.675 29 V HN 0.365 nan 8.190 nan 0.000 0.461 30 E N 0.173 120.423 120.200 0.084 0.000 2.415 30 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 30 E C 0.966 177.604 176.600 0.064 0.000 0.995 30 E CA 0.389 56.809 56.400 0.033 0.000 0.915 30 E CB 0.416 30.120 29.700 0.007 0.000 0.951 30 E HN 0.554 nan 8.360 nan 0.000 0.449 31 Q N 3.680 123.508 119.800 0.046 0.000 2.398 31 Q HA 0.010 4.350 4.340 -0.000 0.000 0.238 31 Q C 1.592 177.616 176.000 0.041 0.000 0.761 31 Q CA 0.003 55.843 55.803 0.063 0.000 0.960 31 Q CB -0.212 28.579 28.738 0.088 0.000 1.288 31 Q HN 0.632 nan 8.270 nan 0.000 0.503 32 L N 0.728 121.965 121.223 0.023 0.000 2.705 32 L HA -0.354 3.985 4.340 -0.000 0.000 0.218 32 L C 0.214 177.099 176.870 0.024 0.000 1.743 32 L CA 2.242 57.091 54.840 0.015 0.000 0.755 32 L CB -2.083 39.978 42.059 0.005 0.000 1.336 32 L HN 0.156 nan 8.230 nan 0.000 0.400 33 K N 1.094 121.509 120.400 0.025 0.000 4.918 33 K HA -0.184 4.136 4.320 -0.000 0.000 0.303 33 K C 0.052 176.667 176.600 0.024 0.000 0.665 33 K CA 0.937 57.239 56.287 0.025 0.000 0.792 33 K CB -0.580 31.938 32.500 0.030 0.000 2.088 33 K HN 0.152 nan 8.250 nan 0.000 0.354 34 K N 1.319 121.730 120.400 0.020 0.000 2.751 34 K HA 0.202 4.522 4.320 -0.000 0.000 0.252 34 K C 1.268 177.879 176.600 0.018 0.000 1.277 34 K CA 0.340 56.639 56.287 0.020 0.000 1.226 34 K CB 0.081 32.590 32.500 0.016 0.000 1.658 34 K HN 0.551 nan 8.250 nan 0.000 0.303 35 G N -0.284 108.527 108.800 0.019 0.000 2.808 35 G HA2 0.070 4.030 3.960 -0.000 0.000 0.210 35 G HA3 0.070 4.030 3.960 -0.000 0.000 0.210 35 G C -0.263 174.648 174.900 0.018 0.000 1.177 35 G CA -0.029 45.081 45.100 0.017 0.000 0.853 35 G HN 0.394 nan 8.290 nan 0.000 0.625 36 E N 0.019 120.232 120.200 0.021 0.000 2.393 36 E HA 0.400 4.750 4.350 -0.000 0.000 0.273 36 E C -2.714 173.902 176.600 0.027 0.000 0.918 36 E CA -1.797 54.616 56.400 0.021 0.000 0.773 36 E CB 2.986 32.696 29.700 0.017 0.000 1.275 36 E HN 0.052 nan 8.360 nan 0.000 0.451 37 P HA 0.142 nan 4.420 nan 0.000 0.276 37 P C -1.174 176.144 177.300 0.031 0.000 1.264 37 P CA -0.243 62.876 63.100 0.033 0.000 0.769 37 P CB 0.181 31.895 31.700 0.024 0.000 0.840 38 L N 3.244 124.493 121.223 0.043 0.000 2.397 38 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 38 L C 0.222 177.118 176.870 0.044 0.000 1.040 38 L CA -1.107 53.764 54.840 0.051 0.000 0.800 38 L CB 0.206 42.308 42.059 0.072 0.000 1.324 38 L HN 0.153 nan 8.230 nan 0.000 0.469 39 V N -1.020 118.939 119.914 0.076 0.000 3.258 39 V HA 0.486 4.606 4.120 -0.000 0.000 0.299 39 V C -0.533 175.655 176.094 0.157 0.000 1.376 39 V CA -0.634 61.708 62.300 0.070 0.000 1.063 39 V CB 2.259 34.095 31.823 0.023 0.000 1.103 39 V HN 0.815 nan 8.190 nan 0.000 0.451 40 M N 1.610 121.320 119.600 0.183 0.000 2.528 40 M HA 0.594 5.074 4.480 -0.000 0.000 0.318 40 M C -0.678 175.764 176.300 0.237 0.000 1.195 40 M CA -0.475 54.930 55.300 0.176 0.000 1.000 40 M CB 1.420 33.932 32.600 -0.147 0.000 1.615 40 M HN 0.594 nan 8.290 nan 0.000 0.469 41 E N 2.654 123.096 120.200 0.403 0.000 2.155 41 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 41 E C -1.218 175.547 176.600 0.275 0.000 0.886 41 E CA -0.317 56.236 56.400 0.255 0.000 0.752 41 E CB 1.678 31.481 29.700 0.171 0.000 1.133 41 E HN 0.564 nan 8.360 nan 0.000 0.414 42 I N 4.186 124.860 120.570 0.174 0.000 2.412 42 I HA 0.237 4.407 4.170 -0.000 0.000 0.279 42 I C -2.291 173.874 176.117 0.080 0.000 1.063 42 I CA -2.010 59.376 61.300 0.143 0.000 1.193 42 I CB 0.515 38.580 38.000 0.108 0.000 1.370 42 I HN 0.147 nan 8.210 nan 0.000 0.479 43 P HA 0.477 nan 4.420 nan 0.000 0.290 43 P C -0.668 176.644 177.300 0.020 0.000 1.276 43 P CA -0.470 62.647 63.100 0.028 0.000 0.808 43 P CB 1.235 32.940 31.700 0.009 0.000 0.966 67 R N 1.864 122.396 120.500 0.053 0.000 2.641 67 R HA 0.510 4.850 4.340 -0.000 0.000 0.269 67 R C -0.416 175.916 176.300 0.054 0.000 1.074 67 R CA -0.595 55.543 56.100 0.063 0.000 1.133 67 R CB 0.864 31.195 30.300 0.050 0.000 1.029 67 R HN 0.433 nan 8.270 nan 0.000 0.488 68 R N 2.085 122.626 120.500 0.067 0.000 2.352 68 R HA 0.172 4.512 4.340 -0.000 0.000 0.304 68 R C -1.086 175.192 176.300 -0.037 0.000 1.104 68 R CA -0.823 55.312 56.100 0.058 0.000 0.991 68 R CB 1.020 31.411 30.300 0.152 0.000 1.140 68 R HN 0.666 nan 8.270 nan 0.000 0.540 69 N N 2.933 121.586 118.700 -0.078 0.000 2.452 69 N HA -0.050 4.690 4.740 -0.000 0.000 0.266 69 N C 0.487 175.839 175.510 -0.263 0.000 1.175 69 N CA -0.181 52.776 53.050 -0.154 0.000 0.945 69 N CB 0.307 38.734 38.487 -0.101 0.000 1.063 69 N HN 0.447 nan 8.380 nan 0.000 0.472 70 F N 2.303 121.854 119.950 -0.666 0.000 2.408 70 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 70 F C 0.821 176.441 175.800 -0.300 0.000 1.090 70 F CA 0.918 58.484 58.000 -0.722 0.000 1.427 70 F CB 0.123 38.542 39.000 -0.968 0.000 1.070 70 F HN 0.464 nan 8.300 nan 0.000 0.549 71 L N 0.356 121.373 121.223 -0.343 0.000 2.805 71 L HA 0.112 4.452 4.340 -0.000 0.000 0.237 71 L C 0.308 177.033 176.870 -0.242 0.000 1.252 71 L CA -0.097 54.545 54.840 -0.329 0.000 1.064 71 L CB -0.921 41.032 42.059 -0.177 0.000 1.361 71 L HN 0.055 nan 8.230 nan 0.000 0.474 72 D N -0.744 119.512 120.400 -0.240 0.000 2.538 72 D HA 0.399 5.039 4.640 -0.000 0.000 0.262 72 D C 0.916 177.128 176.300 -0.147 0.000 1.186 72 D CA -0.226 53.683 54.000 -0.150 0.000 1.090 72 D CB 1.370 42.109 40.800 -0.100 0.000 1.187 72 D HN -0.095 nan 8.370 nan 0.000 0.614 73 L N -0.572 120.596 121.223 -0.091 0.000 2.920 73 L HA 0.180 4.520 4.340 -0.000 0.000 0.168 73 L C 1.713 178.561 176.870 -0.038 0.000 1.141 73 L CA -0.258 54.539 54.840 -0.070 0.000 0.859 73 L CB -0.644 41.383 42.059 -0.052 0.000 1.398 73 L HN 0.105 nan 8.230 nan 0.000 0.517 74 N N 0.670 119.356 118.700 -0.023 0.000 2.272 74 N HA -0.204 4.536 4.740 -0.000 0.000 0.185 74 N C 1.459 176.977 175.510 0.013 0.000 1.014 74 N CA 1.171 54.220 53.050 -0.001 0.000 0.870 74 N CB -0.115 38.372 38.487 0.000 0.000 0.975 74 N HN 0.267 nan 8.380 nan 0.000 0.433 75 E N -0.212 119.988 120.200 -0.000 0.000 2.364 75 E HA 0.314 4.664 4.350 -0.000 0.000 0.196 75 E C 1.734 178.370 176.600 0.060 0.000 0.990 75 E CA 0.305 56.721 56.400 0.027 0.000 0.886 75 E CB -0.110 29.591 29.700 0.002 0.000 0.866 75 E HN 0.271 nan 8.360 nan 0.000 0.493 76 A N 1.251 124.072 122.820 0.002 0.000 1.884 76 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 76 A C 2.115 179.819 177.584 0.201 0.000 1.197 76 A CA 2.178 54.224 52.037 0.015 0.000 0.637 76 A CB -0.506 18.431 19.000 -0.105 0.000 0.827 76 A HN 0.188 nan 8.150 nan 0.000 0.450 77 K N -0.692 119.792 120.400 0.141 0.000 2.097 77 K HA -0.096 4.223 4.320 -0.000 0.000 0.205 77 K C 2.161 178.876 176.600 0.193 0.000 1.050 77 K CA 0.995 57.379 56.287 0.162 0.000 0.938 77 K CB -0.153 32.410 32.500 0.106 0.000 0.718 77 K HN 0.441 nan 8.250 nan 0.000 0.442 78 R N -0.495 120.112 120.500 0.179 0.000 2.249 78 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 78 R C 1.945 178.385 176.300 0.233 0.000 1.121 78 R CA 0.960 57.163 56.100 0.173 0.000 0.997 78 R CB -0.226 30.157 30.300 0.139 0.000 0.867 78 R HN 0.211 nan 8.270 nan 0.000 0.465 79 F N 1.767 121.783 119.950 0.110 0.000 2.092 79 F HA -0.120 4.406 4.527 -0.000 0.000 0.286 79 F C 2.347 178.178 175.800 0.051 0.000 1.116 79 F CA 1.322 59.378 58.000 0.094 0.000 1.185 79 F CB -0.589 38.547 39.000 0.227 0.000 1.034 79 F HN -0.158 nan 8.300 nan 0.000 0.479 80 M N 0.407 120.125 119.600 0.196 0.000 2.327 80 M HA -0.262 4.218 4.480 -0.000 0.000 0.258 80 M C 1.556 177.855 176.300 -0.002 0.000 1.079 80 M CA 1.843 57.156 55.300 0.021 0.000 1.056 80 M CB -1.349 31.312 32.600 0.102 0.000 1.387 80 M HN 0.358 nan 8.290 nan 0.000 0.423 81 Q N 0.325 120.175 119.800 0.083 0.000 2.083 81 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 81 Q C 2.189 178.253 176.000 0.108 0.000 0.969 81 Q CA 2.181 58.096 55.803 0.185 0.000 0.838 81 Q CB -0.179 28.702 28.738 0.239 0.000 0.900 81 Q HN 0.882 nan 8.270 nan 0.000 0.436 82 T N -0.702 113.830 114.554 -0.037 0.000 2.668 82 T HA -0.102 4.248 4.350 -0.000 0.000 0.262 82 T C 1.867 176.464 174.700 -0.172 0.000 1.045 82 T CA 1.394 63.422 62.100 -0.118 0.000 1.152 82 T CB -0.904 67.846 68.868 -0.197 0.000 0.864 82 T HN 0.208 nan 8.240 nan 0.000 0.419 83 V N -0.177 119.532 119.914 -0.342 0.000 3.488 83 V HA 0.214 4.334 4.120 -0.000 0.000 0.273 83 V C 1.806 177.795 176.094 -0.175 0.000 1.209 83 V CA 0.541 62.647 62.300 -0.322 0.000 1.179 83 V CB -1.509 30.008 31.823 -0.509 0.000 0.842 83 V HN 0.290 nan 8.190 nan 0.000 0.515 84 L N -0.865 120.308 121.223 -0.082 0.000 2.738 84 L HA 0.392 4.732 4.340 -0.000 0.000 0.178 84 L C 2.083 178.993 176.870 0.068 0.000 1.281 84 L CA 1.058 55.874 54.840 -0.039 0.000 0.864 84 L CB -0.364 41.672 42.059 -0.037 0.000 1.224 84 L HN 0.119 nan 8.230 nan 0.000 0.520 85 M N 0.434 120.171 119.600 0.228 0.000 2.604 85 M HA -0.195 4.285 4.480 -0.000 0.000 0.256 85 M C 1.716 178.086 176.300 0.118 0.000 1.078 85 M CA 1.564 56.996 55.300 0.219 0.000 1.037 85 M CB -1.296 31.338 32.600 0.056 0.000 1.376 85 M HN 0.517 nan 8.290 nan 0.000 0.485 86 A N -1.067 121.807 122.820 0.090 0.000 1.862 86 A HA -0.058 4.262 4.320 -0.000 0.000 0.211 86 A C 2.175 179.851 177.584 0.153 0.000 1.220 86 A CA 1.549 53.678 52.037 0.154 0.000 0.616 86 A CB -0.918 18.154 19.000 0.121 0.000 0.878 86 A HN 0.591 nan 8.150 nan 0.000 0.453 87 S N 0.771 116.506 115.700 0.059 0.000 2.370 87 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 87 S C 1.834 176.476 174.600 0.070 0.000 1.033 87 S CA 1.477 59.700 58.200 0.037 0.000 1.011 87 S CB -0.787 62.395 63.200 -0.030 0.000 0.852 87 S HN 0.371 nan 8.310 nan 0.000 0.457 88 I N 2.156 122.760 120.570 0.056 0.000 2.185 88 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 88 I C 2.453 178.619 176.117 0.082 0.000 1.088 88 I CA 1.294 62.640 61.300 0.076 0.000 1.347 88 I CB -1.297 36.773 38.000 0.117 0.000 1.041 88 I HN 0.329 nan 8.210 nan 0.000 0.415 89 I N 0.204 120.837 120.570 0.104 0.000 2.163 89 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 89 I C 2.726 178.859 176.117 0.026 0.000 1.081 89 I CA 1.593 62.955 61.300 0.102 0.000 1.353 89 I CB -1.308 36.808 38.000 0.193 0.000 1.054 89 I HN 0.209 nan 8.210 nan 0.000 0.407 90 Y N 1.831 122.040 120.300 -0.152 0.000 2.256 90 Y HA -0.303 4.247 4.550 -0.000 0.000 0.288 90 Y C 2.224 178.013 175.900 -0.186 0.000 1.155 90 Y CA 2.229 60.130 58.100 -0.331 0.000 1.203 90 Y CB -0.234 37.899 38.460 -0.545 0.000 0.980 90 Y HN 0.322 nan 8.280 nan 0.000 0.530 91 D N -0.341 120.002 120.400 -0.096 0.000 2.106 91 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 91 D C 2.222 178.428 176.300 -0.157 0.000 0.977 91 D CA 1.331 55.256 54.000 -0.124 0.000 0.844 91 D CB -0.362 40.450 40.800 0.020 0.000 1.002 91 D HN 0.288 nan 8.370 nan 0.000 0.461 92 A N 0.661 123.435 122.820 -0.076 0.000 2.139 92 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 92 A C 2.134 179.650 177.584 -0.114 0.000 1.159 92 A CA 0.783 52.780 52.037 -0.067 0.000 0.662 92 A CB -0.743 18.254 19.000 -0.005 0.000 0.796 92 A HN 0.466 nan 8.150 nan 0.000 0.463 93 L N 0.047 121.160 121.223 -0.183 0.000 2.068 93 L HA -0.058 4.282 4.340 -0.000 0.000 0.204 93 L C 2.561 179.285 176.870 -0.244 0.000 1.076 93 L CA 2.341 57.062 54.840 -0.197 0.000 0.753 93 L CB -0.544 41.367 42.059 -0.246 0.000 0.910 93 L HN 0.443 nan 8.230 nan 0.000 0.439 94 V N -3.440 116.253 119.914 -0.368 0.000 3.217 94 V HA 0.013 4.133 4.120 -0.000 0.000 0.264 94 V C 1.794 177.775 176.094 -0.187 0.000 1.135 94 V CA 1.160 63.292 62.300 -0.281 0.000 1.142 94 V CB 0.032 31.656 31.823 -0.331 0.000 0.754 94 V HN 0.337 nan 8.190 nan 0.000 0.484 95 S N 0.448 116.041 115.700 -0.177 0.000 2.634 95 S HA 0.158 4.627 4.470 -0.000 0.000 0.221 95 S C 0.274 174.784 174.600 -0.150 0.000 0.952 95 S CA 0.334 58.453 58.200 -0.136 0.000 0.930 95 S CB -0.643 62.492 63.200 -0.109 0.000 0.780 95 S HN 0.756 nan 8.310 nan 0.000 0.498 96 D N 2.298 122.590 120.400 -0.180 0.000 2.697 96 D HA -0.112 4.528 4.640 -0.000 0.000 0.238 96 D C -0.063 176.018 176.300 -0.365 0.000 1.152 96 D CA 0.958 54.804 54.000 -0.257 0.000 0.666 96 D CB -0.580 40.099 40.800 -0.202 0.000 1.037 96 D HN 0.368 nan 8.370 nan 0.000 0.423 97 E N -0.599 119.397 120.200 -0.340 0.000 2.264 97 E HA 0.439 4.789 4.350 -0.000 0.000 0.260 97 E C -0.342 176.038 176.600 -0.366 0.000 0.961 97 E CA -0.595 55.621 56.400 -0.305 0.000 0.834 97 E CB 1.052 30.681 29.700 -0.119 0.000 1.230 97 E HN 0.037 nan 8.360 nan 0.000 0.412 98 Y N 0.784 121.078 120.300 -0.010 0.000 2.646 98 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 98 Y C -2.052 173.851 175.900 0.005 0.000 1.004 98 Y CA -2.966 55.130 58.100 -0.006 0.000 1.301 98 Y CB 0.930 39.383 38.460 -0.011 0.000 1.093 98 Y HN 0.050 nan 8.280 nan 0.000 0.530 99 P HA 0.210 nan 4.420 nan 0.000 0.287 99 P C 0.058 177.417 177.300 0.098 0.000 1.281 99 P CA -0.343 62.827 63.100 0.116 0.000 0.781 99 P CB 1.407 33.168 31.700 0.103 0.000 0.903 100 T N 1.841 116.449 114.554 0.090 0.000 2.907 100 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 100 T C 1.599 176.348 174.700 0.082 0.000 1.004 100 T CA -0.692 61.450 62.100 0.071 0.000 1.063 100 T CB 0.155 69.059 68.868 0.060 0.000 0.992 100 T HN 0.119 nan 8.240 nan 0.000 0.483 101 I N 3.363 123.966 120.570 0.055 0.000 2.143 101 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 101 I C 2.576 178.746 176.117 0.087 0.000 1.068 101 I CA 1.705 63.031 61.300 0.045 0.000 1.326 101 I CB -1.084 36.917 38.000 0.003 0.000 1.028 101 I HN 0.686 nan 8.210 nan 0.000 0.412 102 R N 0.583 121.147 120.500 0.107 0.000 2.062 102 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 102 R C 2.044 178.558 176.300 0.357 0.000 1.136 102 R CA 1.727 57.948 56.100 0.201 0.000 0.948 102 R CB -0.371 30.036 30.300 0.177 0.000 0.845 102 R HN 0.319 nan 8.270 nan 0.000 0.430 103 D N 0.358 120.920 120.400 0.270 0.000 2.244 103 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 103 D C 1.642 178.109 176.300 0.278 0.000 1.006 103 D CA 1.240 55.393 54.000 0.254 0.000 0.888 103 D CB -0.004 40.885 40.800 0.149 0.000 0.912 103 D HN 0.201 nan 8.370 nan 0.000 0.452 104 L N -1.013 120.356 121.223 0.243 0.000 2.202 104 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 104 L C 2.103 179.163 176.870 0.316 0.000 1.083 104 L CA 0.543 55.524 54.840 0.235 0.000 0.790 104 L CB -0.619 41.528 42.059 0.148 0.000 0.942 104 L HN 0.081 nan 8.230 nan 0.000 0.452 105 Y N 0.045 120.424 120.300 0.131 0.000 2.114 105 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 105 Y C 1.159 177.254 175.900 0.325 0.000 1.165 105 Y CA 1.317 59.483 58.100 0.111 0.000 1.148 105 Y CB -0.744 37.649 38.460 -0.112 0.000 0.972 105 Y HN 0.118 nan 8.280 nan 0.000 0.504 106 Y N 2.496 122.896 120.300 0.166 0.000 3.267 106 Y HA 0.074 4.624 4.550 -0.000 0.000 0.381 106 Y C 0.312 176.246 175.900 0.057 0.000 1.023 106 Y CA -0.067 58.042 58.100 0.016 0.000 2.048 106 Y CB -0.328 38.204 38.460 0.120 0.000 2.239 106 Y HN 0.102 nan 8.280 nan 0.000 0.410 107 R N -0.028 120.582 120.500 0.184 0.000 2.637 107 R HA 0.222 4.562 4.340 -0.000 0.000 0.446 107 R C 0.314 176.483 176.300 -0.218 0.000 1.024 107 R CA -0.373 55.795 56.100 0.113 0.000 1.080 107 R CB 0.186 30.631 30.300 0.243 0.000 1.421 107 R HN 0.397 nan 8.270 nan 0.000 0.593 108 G N 1.642 110.215 108.800 -0.379 0.000 2.355 108 G HA2 0.326 4.286 3.960 -0.000 0.000 0.276 108 G HA3 0.326 4.286 3.960 -0.000 0.000 0.276 108 G C -0.203 174.465 174.900 -0.387 0.000 1.198 108 G CA 0.044 44.705 45.100 -0.733 0.000 0.876 108 G HN -0.001 nan 8.290 nan 0.000 0.478 109 K N 1.033 121.209 120.400 -0.373 0.000 6.490 109 K HA -0.178 4.142 4.320 -0.000 0.000 0.811 109 K C -0.243 176.287 176.600 -0.117 0.000 2.112 109 K CA 0.368 56.539 56.287 -0.194 0.000 1.664 109 K CB -1.038 31.382 32.500 -0.133 0.000 2.161 109 K HN 0.999 nan 8.250 nan 0.000 0.289 110 H N -0.363 118.590 119.070 -0.194 0.000 3.058 110 H HA 0.277 4.833 4.556 -0.000 0.000 0.258 110 H C 0.168 175.439 175.328 -0.096 0.000 1.015 110 H CA 0.912 56.874 56.048 -0.144 0.000 1.210 110 H CB 0.837 30.502 29.762 -0.161 0.000 1.481 110 H HN 0.394 nan 8.280 nan 0.000 0.492 111 S N -0.487 115.200 115.700 -0.021 0.000 2.667 111 S HA 0.466 4.936 4.470 -0.000 0.000 0.292 111 S C -1.115 173.459 174.600 -0.044 0.000 1.126 111 S CA -0.738 57.441 58.200 -0.034 0.000 0.881 111 S CB 0.679 63.881 63.200 0.003 0.000 1.132 111 S HN 0.132 nan 8.310 nan 0.000 0.492 112 L N 1.898 123.098 121.223 -0.038 0.000 2.472 112 L HA 0.380 4.720 4.340 -0.000 0.000 0.260 112 L C 0.271 177.127 176.870 -0.023 0.000 1.209 112 L CA 0.315 55.136 54.840 -0.032 0.000 0.817 112 L CB -0.003 42.040 42.059 -0.028 0.000 1.106 112 L HN 0.582 nan 8.230 nan 0.000 0.479 113 L N 1.637 122.848 121.223 -0.020 0.000 2.361 113 L HA 0.026 4.366 4.340 -0.000 0.000 0.278 113 L C 0.839 177.703 176.870 -0.010 0.000 1.113 113 L CA -0.029 54.802 54.840 -0.015 0.000 0.849 113 L CB 0.728 42.779 42.059 -0.014 0.000 1.155 113 L HN 0.566 nan 8.230 nan 0.000 0.452 114 L N 4.274 125.493 121.223 -0.006 0.000 2.408 114 L HA 0.187 4.527 4.340 -0.000 0.000 0.215 114 L C 0.511 177.381 176.870 -0.001 0.000 1.081 114 L CA 1.083 55.922 54.840 -0.002 0.000 0.840 114 L CB 0.012 42.072 42.059 0.002 0.000 1.002 114 L HN 0.404 nan 8.230 nan 0.000 0.468 115 K N 0.444 120.844 120.400 -0.001 0.000 2.425 115 K HA 0.325 4.645 4.320 -0.000 0.000 0.259 115 K C -0.331 176.268 176.600 -0.002 0.000 0.978 115 K CA -0.162 56.126 56.287 0.000 0.000 0.883 115 K CB 1.207 33.709 32.500 0.003 0.000 1.110 115 K HN 0.123 nan 8.250 nan 0.000 0.436 116 S N 3.985 119.684 115.700 -0.002 0.000 3.517 116 S HA 0.153 4.622 4.470 -0.000 0.000 0.284 116 S C 0.792 175.392 174.600 -0.001 0.000 1.260 116 S CA -0.549 57.650 58.200 -0.002 0.000 0.975 116 S CB -0.939 62.259 63.200 -0.002 0.000 1.540 116 S HN 0.512 nan 8.310 nan 0.000 0.506 117 I N 1.348 121.918 120.570 -0.001 0.000 2.872 117 I HA 0.049 4.218 4.170 -0.000 0.000 0.278 117 I C 0.537 176.654 176.117 -0.000 0.000 1.005 117 I CA -0.106 61.194 61.300 -0.000 0.000 2.196 117 I CB -0.839 37.161 38.000 0.000 0.000 1.438 117 I HN 0.381 nan 8.210 nan 0.000 0.935 127 N N -0.417 118.272 118.700 -0.019 0.000 2.459 127 N HA 0.301 5.041 4.740 -0.000 0.000 0.288 127 N C 0.249 175.714 175.510 -0.074 0.000 1.186 127 N CA 0.154 53.170 53.050 -0.055 0.000 0.917 127 N CB 1.802 40.262 38.487 -0.044 0.000 1.219 127 N HN 0.603 nan 8.380 nan 0.000 0.525 128 T N -0.823 113.619 114.554 -0.188 0.000 2.639 128 T HA -0.068 4.282 4.350 -0.000 0.000 0.261 128 T C 0.485 175.133 174.700 -0.087 0.000 1.053 128 T CA 1.233 63.183 62.100 -0.249 0.000 1.158 128 T CB -0.235 68.282 68.868 -0.584 0.000 0.863 128 T HN 0.740 nan 8.240 nan 0.000 0.413 129 W N -0.244 121.039 121.300 -0.029 0.000 2.962 129 W HA 0.791 5.451 4.660 -0.000 0.000 0.341 129 W C -0.722 175.794 176.519 -0.005 0.000 1.155 129 W CA -1.312 56.028 57.345 -0.008 0.000 1.165 129 W CB 0.818 30.280 29.460 0.004 0.000 1.435 129 W HN -0.252 nan 8.180 nan 0.000 0.546 130 D N -0.162 120.439 120.400 0.335 0.000 2.455 130 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 130 D C -0.664 175.801 176.300 0.275 0.000 1.070 130 D CA 0.628 54.765 54.000 0.228 0.000 0.881 130 D CB 0.896 41.780 40.800 0.139 0.000 1.087 130 D HN 0.579 nan 8.370 nan 0.000 0.498 131 E N 0.430 120.798 120.200 0.279 0.000 2.304 131 E HA 0.102 4.452 4.350 -0.000 0.000 0.277 131 E C 0.246 176.894 176.600 0.080 0.000 0.898 131 E CA -0.268 56.230 56.400 0.162 0.000 0.764 131 E CB 2.225 31.965 29.700 0.067 0.000 1.216 131 E HN -0.220 nan 8.360 nan 0.000 0.419 132 Q N 3.719 123.415 119.800 -0.172 0.000 2.118 132 Q HA -0.335 4.005 4.340 -0.000 0.000 0.211 132 Q C 1.743 177.644 176.000 -0.164 0.000 0.998 132 Q CA 2.479 58.093 55.803 -0.315 0.000 0.872 132 Q CB 0.047 28.452 28.738 -0.556 0.000 0.925 132 Q HN 0.547 nan 8.270 nan 0.000 0.414 133 K N 0.237 120.565 120.400 -0.120 0.000 2.077 133 K HA -0.326 3.994 4.320 -0.000 0.000 0.213 133 K C 1.943 178.493 176.600 -0.083 0.000 1.051 133 K CA 2.130 58.366 56.287 -0.085 0.000 0.929 133 K CB -0.239 32.231 32.500 -0.050 0.000 0.715 133 K HN 0.387 nan 8.250 nan 0.000 0.451 134 E N 0.114 120.280 120.200 -0.058 0.000 2.023 134 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 134 E C 2.035 178.530 176.600 -0.175 0.000 1.003 134 E CA 2.036 58.403 56.400 -0.054 0.000 0.809 134 E CB -0.122 29.601 29.700 0.039 0.000 0.755 134 E HN 0.544 nan 8.360 nan 0.000 0.449 135 S N 0.814 116.304 115.700 -0.348 0.000 2.365 135 S HA -0.261 4.208 4.470 -0.000 0.000 0.225 135 S C 1.680 176.045 174.600 -0.392 0.000 1.039 135 S CA 1.653 59.441 58.200 -0.686 0.000 1.033 135 S CB -0.580 62.084 63.200 -0.895 0.000 0.887 135 S HN 0.251 nan 8.310 nan 0.000 0.447 136 D N 1.349 121.602 120.400 -0.245 0.000 2.103 136 D HA -0.127 4.512 4.640 -0.000 0.000 0.190 136 D C 2.271 178.496 176.300 -0.125 0.000 0.997 136 D CA 1.722 55.627 54.000 -0.159 0.000 0.833 136 D CB -0.787 39.943 40.800 -0.117 0.000 0.961 136 D HN 0.531 nan 8.370 nan 0.000 0.447 137 S N 0.193 115.831 115.700 -0.104 0.000 2.372 137 S HA -0.179 4.290 4.470 -0.000 0.000 0.227 137 S C 2.252 176.809 174.600 -0.071 0.000 1.044 137 S CA 1.643 59.802 58.200 -0.069 0.000 1.050 137 S CB -0.374 62.799 63.200 -0.045 0.000 0.901 137 S HN 0.097 nan 8.310 nan 0.000 0.447 138 V N 2.712 122.564 119.914 -0.103 0.000 2.392 138 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 138 V C 2.398 178.441 176.094 -0.085 0.000 1.059 138 V CA 1.634 63.879 62.300 -0.093 0.000 1.051 138 V CB -0.807 30.937 31.823 -0.132 0.000 0.658 138 V HN 0.486 nan 8.190 nan 0.000 0.455 139 I N -0.135 120.372 120.570 -0.105 0.000 2.039 139 I HA -0.248 3.922 4.170 -0.000 0.000 0.233 139 I C 2.578 178.670 176.117 -0.042 0.000 1.040 139 I CA 1.804 63.064 61.300 -0.066 0.000 1.308 139 I CB -1.205 36.754 38.000 -0.070 0.000 1.035 139 I HN 0.188 nan 8.210 nan 0.000 0.392 140 V N 1.380 121.269 119.914 -0.042 0.000 2.363 140 V HA -0.358 3.762 4.120 -0.000 0.000 0.254 140 V C 2.167 178.254 176.094 -0.013 0.000 1.074 140 V CA 2.372 64.656 62.300 -0.027 0.000 1.069 140 V CB -0.603 31.203 31.823 -0.028 0.000 0.659 140 V HN 0.408 nan 8.190 nan 0.000 0.455 141 D N -0.316 120.076 120.400 -0.014 0.000 2.078 141 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 141 D C 1.971 178.282 176.300 0.019 0.000 0.990 141 D CA 1.955 55.958 54.000 0.004 0.000 0.827 141 D CB -0.353 40.444 40.800 -0.005 0.000 0.975 141 D HN 0.486 nan 8.370 nan 0.000 0.451 142 I N 0.849 121.413 120.570 -0.010 0.000 2.087 142 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 142 I C 2.380 178.505 176.117 0.014 0.000 1.054 142 I CA 1.454 62.751 61.300 -0.006 0.000 1.311 142 I CB -0.470 37.514 38.000 -0.027 0.000 1.024 142 I HN 0.065 nan 8.210 nan 0.000 0.402 143 E N 0.511 120.706 120.200 -0.009 0.000 2.236 143 E HA -0.254 4.096 4.350 -0.000 0.000 0.205 143 E C 2.097 178.690 176.600 -0.012 0.000 1.028 143 E CA 1.901 58.290 56.400 -0.018 0.000 0.827 143 E CB 0.087 29.778 29.700 -0.016 0.000 0.735 143 E HN 0.376 nan 8.360 nan 0.000 0.470 144 V N -0.194 119.730 119.914 0.017 0.000 2.331 144 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 144 V C 1.851 177.964 176.094 0.031 0.000 1.034 144 V CA 1.531 63.843 62.300 0.019 0.000 1.027 144 V CB -0.640 31.205 31.823 0.036 0.000 0.667 144 V HN 0.346 nan 8.190 nan 0.000 0.457 145 F N 1.886 121.792 119.950 -0.073 0.000 2.141 145 F HA -0.343 4.184 4.527 -0.000 0.000 0.300 145 F C 2.549 178.282 175.800 -0.113 0.000 1.079 145 F CA 2.407 60.359 58.000 -0.079 0.000 1.264 145 F CB -0.192 38.759 39.000 -0.081 0.000 1.011 145 F HN 0.346 nan 8.300 nan 0.000 0.487 146 T N -4.529 109.976 114.554 -0.081 0.000 2.939 146 T HA 0.092 4.442 4.350 -0.000 0.000 0.254 146 T C 1.408 176.011 174.700 -0.162 0.000 1.041 146 T CA 1.004 62.985 62.100 -0.198 0.000 1.142 146 T CB 0.116 68.831 68.868 -0.255 0.000 0.874 146 T HN 0.279 nan 8.240 nan 0.000 0.452 147 S N -0.601 115.035 115.700 -0.107 0.000 2.012 147 S HA -0.049 4.421 4.470 -0.000 0.000 0.252 147 S C -0.652 173.914 174.600 -0.056 0.000 1.285 147 S CA 0.155 58.308 58.200 -0.078 0.000 1.201 147 S CB -1.313 61.838 63.200 -0.083 0.000 1.497 147 S HN 0.460 nan 8.310 nan 0.000 0.616 148 L N 2.764 123.951 121.223 -0.061 0.000 2.295 148 L HA 0.638 4.978 4.340 -0.000 0.000 0.285 148 L C -0.113 176.742 176.870 -0.024 0.000 1.035 148 L CA -0.275 54.544 54.840 -0.035 0.000 0.806 148 L CB 0.509 42.551 42.059 -0.028 0.000 1.214 148 L HN 0.096 nan 8.230 nan 0.000 0.426 149 L N 2.827 124.042 121.223 -0.013 0.000 2.371 149 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 149 L C 1.560 178.429 176.870 -0.001 0.000 1.124 149 L CA -0.239 54.594 54.840 -0.011 0.000 0.816 149 L CB -0.062 41.989 42.059 -0.014 0.000 1.129 149 L HN 0.451 nan 8.230 nan 0.000 0.448 150 R N 1.361 121.861 120.500 -0.000 0.000 2.273 150 R HA -0.313 4.027 4.340 -0.000 0.000 0.229 150 R C 1.540 177.847 176.300 0.011 0.000 1.104 150 R CA 2.419 58.525 56.100 0.011 0.000 0.870 150 R CB -0.645 29.655 30.300 -0.001 0.000 0.894 150 R HN 0.718 nan 8.270 nan 0.000 0.421 151 E N 0.172 120.368 120.200 -0.006 0.000 2.396 151 E HA -0.229 4.121 4.350 -0.000 0.000 0.209 151 E C 1.521 178.114 176.600 -0.011 0.000 1.056 151 E CA 1.511 57.899 56.400 -0.019 0.000 0.851 151 E CB -0.110 29.573 29.700 -0.029 0.000 0.754 151 E HN 0.418 nan 8.360 nan 0.000 0.504 152 E N -1.146 119.058 120.200 0.007 0.000 2.389 152 E HA 0.128 4.478 4.350 -0.000 0.000 0.199 152 E C 1.596 178.224 176.600 0.047 0.000 0.978 152 E CA 0.201 56.611 56.400 0.016 0.000 0.912 152 E CB 0.119 29.827 29.700 0.014 0.000 0.907 152 E HN 0.390 nan 8.360 nan 0.000 0.494 153 M N 0.134 119.774 119.600 0.067 0.000 2.558 153 M HA 0.023 4.503 4.480 -0.000 0.000 0.255 153 M C 0.357 176.717 176.300 0.100 0.000 1.113 153 M CA 0.363 55.734 55.300 0.118 0.000 1.097 153 M CB 0.585 33.279 32.600 0.156 0.000 1.426 153 M HN 0.006 nan 8.290 nan 0.000 0.488 154 L N -1.954 119.305 121.223 0.060 0.000 3.033 154 L HA -0.177 4.163 4.340 -0.000 0.000 0.444 154 L C -0.140 176.758 176.870 0.047 0.000 0.734 154 L CA 0.343 55.212 54.840 0.047 0.000 2.664 154 L CB -1.733 40.404 42.059 0.130 0.000 1.041 154 L HN 0.199 nan 8.230 nan 0.000 0.631 155 I N 2.903 123.509 120.570 0.061 0.000 3.138 155 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 155 I C 0.954 177.078 176.117 0.012 0.000 1.194 155 I CA 0.829 62.161 61.300 0.054 0.000 1.392 155 I CB -0.700 37.329 38.000 0.048 0.000 1.476 155 I HN 0.183 nan 8.210 nan 0.000 0.579 156 L N 4.957 126.179 121.223 -0.002 0.000 2.292 156 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 156 L C 0.807 177.664 176.870 -0.022 0.000 1.065 156 L CA 0.136 54.947 54.840 -0.047 0.000 0.806 156 L CB 1.093 43.083 42.059 -0.116 0.000 1.175 156 L HN 0.580 nan 8.230 nan 0.000 0.431 157 S N 2.844 118.526 115.700 -0.031 0.000 3.651 157 S HA 0.533 5.003 4.470 -0.000 0.000 0.201 157 S C 0.060 174.642 174.600 -0.030 0.000 1.028 157 S CA -0.295 57.891 58.200 -0.022 0.000 1.564 157 S CB -0.015 63.169 63.200 -0.026 0.000 0.787 157 S HN 0.746 nan 8.310 nan 0.000 0.627 158 K N 0.962 121.342 120.400 -0.033 0.000 3.207 158 K HA 0.490 4.810 4.320 -0.000 0.000 0.166 158 K C -1.618 174.958 176.600 -0.040 0.000 1.079 158 K CA -0.171 56.097 56.287 -0.033 0.000 0.818 158 K CB 0.670 33.157 32.500 -0.022 0.000 0.967 158 K HN 0.363 nan 8.250 nan 0.000 0.594 159 E N 2.334 122.503 120.200 -0.052 0.000 2.191 159 E HA 0.196 4.546 4.350 -0.000 0.000 0.274 159 E C -0.062 176.500 176.600 -0.062 0.000 0.948 159 E CA -0.805 55.562 56.400 -0.054 0.000 0.802 159 E CB 1.570 31.236 29.700 -0.056 0.000 1.137 159 E HN 0.329 nan 8.360 nan 0.000 0.397 160 K N 0.942 121.310 120.400 -0.054 0.000 2.779 160 K HA 0.643 4.963 4.320 -0.000 0.000 0.272 160 K C 0.120 176.685 176.600 -0.059 0.000 0.983 160 K CA -0.449 55.802 56.287 -0.060 0.000 1.543 160 K CB -0.234 32.237 32.500 -0.048 0.000 2.262 160 K HN 0.592 nan 8.250 nan 0.000 0.837 161 G N 1.740 110.504 108.800 -0.060 0.000 3.273 161 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.325 161 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.325 161 G C -0.932 173.935 174.900 -0.056 0.000 0.960 161 G CA -0.088 44.987 45.100 -0.043 0.000 0.808 161 G HN 0.413 nan 8.290 nan 0.000 0.387 162 K N -0.358 119.960 120.400 -0.136 0.000 2.140 162 K HA 0.851 5.171 4.320 -0.000 0.000 0.237 162 K C 0.595 177.211 176.600 0.028 0.000 1.045 162 K CA -0.152 56.055 56.287 -0.133 0.000 0.896 162 K CB 1.512 33.777 32.500 -0.391 0.000 1.122 162 K HN 1.142 nan 8.250 nan 0.000 0.503 163 V N -0.515 119.471 119.914 0.120 0.000 3.278 163 V HA 0.614 4.734 4.120 -0.000 0.000 0.288 163 V C -1.908 174.240 176.094 0.091 0.000 1.514 163 V CA -0.653 61.761 62.300 0.190 0.000 1.051 163 V CB 2.291 34.293 31.823 0.297 0.000 1.163 163 V HN 0.341 nan 8.190 nan 0.000 0.458 164 V N 2.683 122.554 119.914 -0.071 0.000 2.971 164 V HA 0.939 5.058 4.120 -0.000 0.000 0.281 164 V C -0.058 175.673 176.094 -0.605 0.000 1.470 164 V CA 0.589 62.645 62.300 -0.407 0.000 0.966 164 V CB 1.744 33.171 31.823 -0.660 0.000 1.156 164 V HN 1.857 nan 8.190 nan 0.000 0.441 165 G N 3.054 111.407 108.800 -0.745 0.000 2.324 165 G HA2 0.154 4.114 3.960 -0.000 0.000 0.293 165 G HA3 0.154 4.114 3.960 -0.000 0.000 0.293 165 G C -1.090 173.657 174.900 -0.256 0.000 1.297 165 G CA -0.751 44.022 45.100 -0.544 0.000 0.853 165 G HN 0.561 nan 8.290 nan 0.000 0.535 166 N N 0.546 119.237 118.700 -0.015 0.000 3.193 166 N HA 0.188 4.928 4.740 -0.000 0.000 0.312 166 N C -0.515 174.979 175.510 -0.027 0.000 1.261 166 N CA 0.428 53.498 53.050 0.033 0.000 1.208 166 N CB 0.511 39.039 38.487 0.069 0.000 1.471 166 N HN 0.499 nan 8.380 nan 0.000 0.548 167 L N 0.026 121.220 121.223 -0.049 0.000 2.431 167 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 167 L C -0.992 175.870 176.870 -0.012 0.000 0.978 167 L CA -0.700 54.121 54.840 -0.031 0.000 0.822 167 L CB 2.117 44.155 42.059 -0.034 0.000 1.310 167 L HN -0.008 nan 8.230 nan 0.000 0.409 168 R N 6.078 126.590 120.500 0.021 0.000 2.439 168 R HA 0.669 5.009 4.340 -0.000 0.000 0.310 168 R C -1.225 175.107 176.300 0.053 0.000 0.955 168 R CA -0.627 55.481 56.100 0.014 0.000 0.853 168 R CB 1.754 32.061 30.300 0.011 0.000 1.171 168 R HN 0.705 nan 8.270 nan 0.000 0.449 169 I N -0.322 120.244 120.570 -0.006 0.000 2.785 169 I HA 0.595 4.765 4.170 -0.000 0.000 0.302 169 I C -0.254 175.826 176.117 -0.062 0.000 1.069 169 I CA -1.566 59.723 61.300 -0.019 0.000 1.045 169 I CB 2.133 40.086 38.000 -0.080 0.000 1.236 169 I HN 0.450 nan 8.210 nan 0.000 0.429 170 R N 2.250 122.713 120.500 -0.062 0.000 2.312 170 R HA 0.657 4.997 4.340 -0.000 0.000 0.311 170 R C -0.665 175.587 176.300 -0.080 0.000 1.004 170 R CA -0.504 55.560 56.100 -0.060 0.000 0.902 170 R CB 1.590 31.866 30.300 -0.040 0.000 1.073 170 R HN 0.713 nan 8.270 nan 0.000 0.457 171 S N 2.630 118.296 115.700 -0.056 0.000 2.596 171 S HA 0.559 5.029 4.470 -0.000 0.000 0.318 171 S C 0.759 175.347 174.600 -0.020 0.000 1.097 171 S CA 0.358 58.533 58.200 -0.041 0.000 1.080 171 S CB 0.942 64.147 63.200 0.008 0.000 0.991 171 S HN 1.099 nan 8.310 nan 0.000 0.471 172 G N 5.317 114.098 108.800 -0.031 0.000 2.846 172 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.317 172 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.317 172 G C 0.607 175.500 174.900 -0.012 0.000 1.210 172 G CA 0.837 45.926 45.100 -0.019 0.000 0.972 172 G HN 0.725 nan 8.290 nan 0.000 0.567 173 N N 1.295 119.993 118.700 -0.003 0.000 2.171 173 N HA 0.213 4.953 4.740 -0.000 0.000 0.212 173 N C -0.803 174.707 175.510 0.001 0.000 1.184 173 N CA 0.002 53.051 53.050 -0.001 0.000 0.888 173 N CB 0.598 39.087 38.487 0.003 0.000 1.038 173 N HN 0.448 nan 8.380 nan 0.000 0.517 174 D N 0.798 121.200 120.400 0.003 0.000 2.299 174 D HA 0.233 4.873 4.640 -0.000 0.000 0.243 174 D C -0.249 176.048 176.300 -0.006 0.000 0.982 174 D CA -0.461 53.542 54.000 0.006 0.000 0.924 174 D CB 2.666 43.479 40.800 0.021 0.000 1.238 174 D HN -0.174 nan 8.370 nan 0.000 0.484 175 V N -0.859 119.051 119.914 -0.007 0.000 2.384 175 V HA 0.633 4.753 4.120 -0.000 0.000 0.287 175 V C -0.440 175.641 176.094 -0.021 0.000 1.020 175 V CA -0.815 61.472 62.300 -0.021 0.000 0.850 175 V CB 1.192 33.007 31.823 -0.014 0.000 0.987 175 V HN 0.430 nan 8.190 nan 0.000 0.436 176 I N 4.138 124.676 120.570 -0.054 0.000 2.389 176 I HA 0.585 4.755 4.170 -0.000 0.000 0.288 176 I C -0.405 175.652 176.117 -0.100 0.000 0.999 176 I CA -0.043 61.226 61.300 -0.052 0.000 1.129 176 I CB 1.461 39.460 38.000 -0.001 0.000 1.288 176 I HN 0.911 nan 8.210 nan 0.000 0.444 177 D N 6.588 126.960 120.400 -0.046 0.000 2.304 177 D HA 0.171 4.811 4.640 -0.000 0.000 0.250 177 D C 0.528 176.794 176.300 -0.057 0.000 1.107 177 D CA 0.044 54.019 54.000 -0.042 0.000 0.885 177 D CB 1.333 42.133 40.800 -0.001 0.000 1.192 177 D HN 0.637 nan 8.370 nan 0.000 0.436 178 L N 2.904 124.073 121.223 -0.090 0.000 2.567 178 L HA -0.021 4.318 4.340 -0.000 0.000 0.225 178 L C 2.191 178.964 176.870 -0.163 0.000 1.119 178 L CA 0.083 54.845 54.840 -0.130 0.000 0.871 178 L CB -0.210 41.751 42.059 -0.163 0.000 1.036 178 L HN 0.403 nan 8.230 nan 0.000 0.459 179 S N 0.396 116.055 115.700 -0.067 0.000 2.325 179 S HA -0.071 4.398 4.470 -0.000 0.000 0.214 179 S C 1.138 175.818 174.600 0.134 0.000 1.031 179 S CA 0.445 58.665 58.200 0.033 0.000 0.972 179 S CB -0.113 63.196 63.200 0.181 0.000 0.908 179 S HN 0.196 nan 8.310 nan 0.000 0.453 180 K N 2.269 122.740 120.400 0.119 0.000 2.165 180 K HA 0.143 4.462 4.320 -0.000 0.000 0.270 180 K C -0.495 176.177 176.600 0.119 0.000 1.091 180 K CA 0.324 56.688 56.287 0.130 0.000 1.019 180 K CB -0.286 32.269 32.500 0.091 0.000 1.101 180 K HN 0.400 nan 8.250 nan 0.000 0.397 181 T N 0.477 115.131 114.554 0.167 0.000 3.407 181 T HA 0.137 4.486 4.350 -0.000 0.000 0.308 181 T C 0.803 175.626 174.700 0.206 0.000 0.919 181 T CA 0.111 62.308 62.100 0.162 0.000 0.960 181 T CB 0.674 69.626 68.868 0.140 0.000 1.193 181 T HN 0.831 nan 8.240 nan 0.000 0.568 182 G N 2.636 111.567 108.800 0.218 0.000 2.627 182 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.312 182 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.312 182 G C 0.268 175.446 174.900 0.463 0.000 1.299 182 G CA 0.901 46.161 45.100 0.267 0.000 0.989 182 G HN 0.597 nan 8.290 nan 0.000 0.547 183 H N 1.411 120.581 119.070 0.167 0.000 2.551 183 H HA 0.406 4.962 4.556 -0.000 0.000 0.271 183 H C 1.785 177.303 175.328 0.317 0.000 0.984 183 H CA 0.768 56.931 56.048 0.192 0.000 1.164 183 H CB -0.988 28.835 29.762 0.102 0.000 1.437 183 H HN 0.723 nan 8.280 nan 0.000 0.550 184 G N 0.677 109.649 108.800 0.286 0.000 2.580 184 G HA2 0.503 4.463 3.960 -0.000 0.000 0.225 184 G HA3 0.503 4.463 3.960 -0.000 0.000 0.225 184 G C -0.595 174.454 174.900 0.249 0.000 1.521 184 G CA 0.325 45.552 45.100 0.211 0.000 1.068 184 G HN 0.594 nan 8.290 nan 0.000 0.564 185 A N -3.052 119.857 122.820 0.147 0.000 2.599 185 A HA 0.429 4.749 4.320 -0.000 0.000 0.306 185 A C -1.258 176.386 177.584 0.100 0.000 1.014 185 A CA -0.680 51.430 52.037 0.121 0.000 0.784 185 A CB -0.238 18.850 19.000 0.146 0.000 1.229 185 A HN 1.033 nan 8.150 nan 0.000 0.398 186 Y N 1.639 121.926 120.300 -0.022 0.000 2.578 186 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 186 Y C 0.658 176.524 175.900 -0.058 0.000 1.231 186 Y CA 1.446 59.522 58.100 -0.041 0.000 1.461 186 Y CB 0.803 39.235 38.460 -0.047 0.000 1.323 186 Y HN 1.279 nan 8.280 nan 0.000 0.590 187 A N 7.833 130.388 122.820 -0.441 0.000 2.483 187 A HA 0.510 4.830 4.320 -0.000 0.000 0.308 187 A C -0.702 176.654 177.584 -0.380 0.000 1.291 187 A CA -0.876 50.992 52.037 -0.282 0.000 0.774 187 A CB -0.730 18.131 19.000 -0.232 0.000 1.134 187 A HN 0.763 nan 8.150 nan 0.000 0.471 188 I N -0.409 120.059 120.570 -0.169 0.000 3.357 188 I HA -0.080 4.090 4.170 -0.000 0.000 0.318 188 I C 0.112 176.115 176.117 -0.189 0.000 1.177 188 I CA 0.381 61.582 61.300 -0.164 0.000 1.431 188 I CB -0.471 37.393 38.000 -0.227 0.000 1.280 188 I HN 0.701 nan 8.210 nan 0.000 0.556 189 E N 4.009 124.111 120.200 -0.163 0.000 2.183 189 E HA 0.455 4.805 4.350 -0.000 0.000 0.271 189 E C -2.227 174.294 176.600 -0.132 0.000 0.919 189 E CA -1.768 54.543 56.400 -0.149 0.000 0.781 189 E CB 0.857 30.477 29.700 -0.132 0.000 1.140 189 E HN 0.424 nan 8.360 nan 0.000 0.402 190 P HA -0.106 nan 4.420 nan 0.000 0.236 190 P C -0.124 177.117 177.300 -0.098 0.000 1.172 190 P CA 0.981 64.022 63.100 -0.098 0.000 0.759 190 P CB -0.043 31.601 31.700 -0.092 0.000 0.843 191 T N -3.380 111.102 114.554 -0.119 0.000 3.053 191 T HA 0.399 4.749 4.350 -0.000 0.000 0.363 191 T C -2.614 172.022 174.700 -0.106 0.000 1.239 191 T CA -2.306 59.729 62.100 -0.109 0.000 1.071 191 T CB 1.388 70.173 68.868 -0.139 0.000 1.089 191 T HN -0.054 nan 8.240 nan 0.000 0.527 192 P HA 0.377 nan 4.420 nan 0.000 0.262 192 P C -0.054 177.207 177.300 -0.065 0.000 1.651 192 P CA -0.079 62.960 63.100 -0.101 0.000 1.119 192 P CB 0.553 32.209 31.700 -0.073 0.000 1.552 193 D N -0.239 120.122 120.400 -0.065 0.000 2.423 193 D HA 0.080 4.719 4.640 -0.000 0.000 0.208 193 D C 0.603 176.857 176.300 -0.076 0.000 1.068 193 D CA 0.453 54.422 54.000 -0.051 0.000 0.860 193 D CB 0.629 41.411 40.800 -0.029 0.000 0.992 193 D HN 0.084 nan 8.370 nan 0.000 0.504 194 L N 1.396 122.566 121.223 -0.088 0.000 2.657 194 L HA 0.522 4.862 4.340 -0.000 0.000 0.239 194 L C -0.121 176.675 176.870 -0.124 0.000 1.215 194 L CA -0.192 54.593 54.840 -0.091 0.000 1.161 194 L CB -0.187 41.830 42.059 -0.069 0.000 1.436 194 L HN -0.089 nan 8.230 nan 0.000 0.414 195 I N 0.646 121.109 120.570 -0.179 0.000 2.590 195 I HA 0.428 4.598 4.170 -0.000 0.000 0.283 195 I C -1.488 174.392 176.117 -0.395 0.000 1.154 195 I CA -0.073 61.080 61.300 -0.246 0.000 1.067 195 I CB 2.092 39.941 38.000 -0.253 0.000 1.243 195 I HN 0.101 nan 8.210 nan 0.000 0.451 196 D N 7.521 127.744 120.400 -0.295 0.000 2.210 196 D HA 0.399 5.039 4.640 -0.000 0.000 0.249 196 D C -0.692 175.459 176.300 -0.248 0.000 1.078 196 D CA 0.452 54.288 54.000 -0.274 0.000 0.875 196 D CB 1.259 41.990 40.800 -0.115 0.000 1.175 196 D HN 0.283 nan 8.370 nan 0.000 0.440 197 F N 1.432 121.389 119.950 0.013 0.000 2.375 197 F HA 0.363 4.890 4.527 -0.000 0.000 0.333 197 F C 1.401 177.198 175.800 -0.005 0.000 1.104 197 F CA -0.507 57.498 58.000 0.007 0.000 1.149 197 F CB 1.045 40.051 39.000 0.010 0.000 1.190 197 F HN 0.221 nan 8.300 nan 0.000 0.533 198 I N -0.931 119.759 120.570 0.199 0.000 4.222 198 I HA 0.109 4.279 4.170 -0.000 0.000 0.256 198 I C -0.476 175.680 176.117 0.065 0.000 0.969 198 I CA -0.425 60.933 61.300 0.098 0.000 2.156 198 I CB 0.153 38.187 38.000 0.056 0.000 1.559 198 I HN 0.311 nan 8.210 nan 0.000 0.467 199 D N 2.949 123.374 120.400 0.042 0.000 2.168 199 D HA 0.473 5.113 4.640 -0.000 0.000 0.246 199 D C -0.631 175.668 176.300 -0.003 0.000 1.050 199 D CA 0.021 54.029 54.000 0.014 0.000 0.857 199 D CB 2.875 43.681 40.800 0.010 0.000 1.169 199 D HN 0.003 nan 8.370 nan 0.000 0.453 200 V N -0.791 119.104 119.914 -0.032 0.000 3.046 200 V HA 0.662 4.782 4.120 -0.000 0.000 0.316 200 V C -0.489 175.572 176.094 -0.055 0.000 1.104 200 V CA -0.862 61.398 62.300 -0.068 0.000 1.006 200 V CB 2.339 34.090 31.823 -0.120 0.000 1.058 200 V HN 0.471 nan 8.190 nan 0.000 0.440 201 D N 0.481 120.842 120.400 -0.065 0.000 2.826 201 D HA 0.676 5.315 4.640 -0.000 0.000 0.239 201 D C -0.621 175.639 176.300 -0.067 0.000 1.329 201 D CA 0.821 54.791 54.000 -0.050 0.000 0.854 201 D CB 0.805 41.592 40.800 -0.022 0.000 1.494 201 D HN 1.295 nan 8.370 nan 0.000 0.540 202 A N 1.664 124.430 122.820 -0.090 0.000 2.515 202 A HA 0.612 4.932 4.320 -0.000 0.000 0.292 202 A C -0.298 177.228 177.584 -0.097 0.000 1.065 202 A CA -0.523 51.439 52.037 -0.124 0.000 0.641 202 A CB 1.110 20.000 19.000 -0.183 0.000 1.306 202 A HN 0.045 nan 8.150 nan 0.000 0.441 203 E N -0.949 119.197 120.200 -0.090 0.000 2.508 203 E HA 0.281 4.631 4.350 -0.000 0.000 0.217 203 E C -0.772 175.933 176.600 0.176 0.000 0.896 203 E CA 0.839 57.270 56.400 0.052 0.000 1.118 203 E CB 0.894 30.686 29.700 0.153 0.000 1.133 203 E HN 0.653 nan 8.360 nan 0.000 0.526 204 F N -1.500 118.454 119.950 0.006 0.000 2.665 204 F HA 0.520 5.047 4.527 -0.000 0.000 0.308 204 F C -0.929 174.873 175.800 0.004 0.000 1.112 204 F CA -1.596 56.401 58.000 -0.006 0.000 0.972 204 F CB 1.059 40.122 39.000 0.106 0.000 1.295 204 F HN -0.287 nan 8.300 nan 0.000 0.440 205 V N 4.177 124.142 119.914 0.085 0.000 2.439 205 V HA 0.748 4.868 4.120 -0.000 0.000 0.282 205 V C -1.463 174.732 176.094 0.168 0.000 1.039 205 V CA -0.550 61.760 62.300 0.017 0.000 0.913 205 V CB 1.323 33.081 31.823 -0.109 0.000 0.983 205 V HN 0.914 nan 8.190 nan 0.000 0.460 206 L N 7.611 128.941 121.223 0.179 0.000 2.319 206 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 206 L C -0.638 176.267 176.870 0.060 0.000 1.005 206 L CA -0.024 54.932 54.840 0.193 0.000 0.828 206 L CB 1.726 43.958 42.059 0.288 0.000 1.227 206 L HN 0.511 nan 8.230 nan 0.000 0.415 207 V N 6.462 126.361 119.914 -0.025 0.000 2.304 207 V HA 0.387 4.507 4.120 -0.000 0.000 0.269 207 V C 0.000 176.085 176.094 -0.015 0.000 1.036 207 V CA -0.441 61.822 62.300 -0.061 0.000 0.840 207 V CB 1.291 32.939 31.823 -0.291 0.000 1.036 207 V HN 0.612 nan 8.190 nan 0.000 0.466 208 V N 4.645 124.601 119.914 0.070 0.000 2.532 208 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 208 V C 1.048 177.214 176.094 0.121 0.000 1.041 208 V CA -0.102 62.247 62.300 0.081 0.000 0.926 208 V CB 1.998 33.880 31.823 0.098 0.000 0.992 208 V HN 0.933 nan 8.190 nan 0.000 0.457 209 E N 3.659 123.925 120.200 0.110 0.000 2.276 209 E HA 0.047 4.396 4.350 -0.000 0.000 0.193 209 E C 0.280 176.958 176.600 0.129 0.000 0.983 209 E CA 0.182 56.660 56.400 0.131 0.000 0.861 209 E CB 0.423 30.209 29.700 0.143 0.000 0.817 209 E HN 0.544 nan 8.360 nan 0.000 0.485 210 K N 2.081 122.557 120.400 0.127 0.000 2.267 210 K HA 0.027 4.346 4.320 -0.000 0.000 0.282 210 K C 0.347 177.021 176.600 0.122 0.000 1.078 210 K CA -0.148 56.209 56.287 0.117 0.000 0.903 210 K CB 1.200 33.764 32.500 0.108 0.000 1.111 210 K HN -0.103 nan 8.250 nan 0.000 0.475 211 D N 3.455 123.903 120.400 0.079 0.000 2.116 211 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 211 D C 1.323 177.711 176.300 0.147 0.000 0.998 211 D CA 1.871 55.906 54.000 0.057 0.000 0.836 211 D CB 0.272 41.067 40.800 -0.009 0.000 0.951 211 D HN 0.571 nan 8.370 nan 0.000 0.449 212 A N 0.309 123.197 122.820 0.114 0.000 1.927 212 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 212 A C 2.658 180.330 177.584 0.146 0.000 1.185 212 A CA 2.017 54.126 52.037 0.120 0.000 0.639 212 A CB -1.092 17.956 19.000 0.079 0.000 0.820 212 A HN 0.265 nan 8.150 nan 0.000 0.451 213 V N -1.360 118.638 119.914 0.140 0.000 2.548 213 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 213 V C 2.126 178.322 176.094 0.169 0.000 1.055 213 V CA 2.011 64.383 62.300 0.121 0.000 1.065 213 V CB -0.599 31.274 31.823 0.083 0.000 0.681 213 V HN 0.639 nan 8.190 nan 0.000 0.462 214 F N 0.793 120.783 119.950 0.067 0.000 2.065 214 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 214 F C 2.515 178.409 175.800 0.158 0.000 1.112 214 F CA 2.134 60.190 58.000 0.093 0.000 1.212 214 F CB -0.233 38.813 39.000 0.076 0.000 0.975 214 F HN 0.161 nan 8.300 nan 0.000 0.476 215 Q N 0.360 120.463 119.800 0.505 0.000 2.297 215 Q HA -0.249 4.090 4.340 -0.000 0.000 0.208 215 Q C 2.053 178.169 176.000 0.193 0.000 0.981 215 Q CA 1.658 57.685 55.803 0.374 0.000 0.876 215 Q CB -0.459 28.460 28.738 0.302 0.000 0.921 215 Q HN 0.676 nan 8.270 nan 0.000 0.446 216 Q N -0.189 119.692 119.800 0.135 0.000 2.084 216 Q HA 0.041 4.381 4.340 -0.000 0.000 0.194 216 Q C 2.286 178.325 176.000 0.065 0.000 0.969 216 Q CA 0.318 56.167 55.803 0.077 0.000 0.829 216 Q CB 0.105 28.875 28.738 0.054 0.000 0.904 216 Q HN 0.282 nan 8.270 nan 0.000 0.464 217 L N 0.108 121.356 121.223 0.042 0.000 2.137 217 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 217 L C 2.496 179.462 176.870 0.161 0.000 1.085 217 L CA 1.562 56.432 54.840 0.051 0.000 0.760 217 L CB -0.721 41.295 42.059 -0.072 0.000 0.893 217 L HN 0.433 nan 8.230 nan 0.000 0.434 218 H N 0.655 119.717 119.070 -0.013 0.000 2.372 218 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 218 H C 1.829 177.244 175.328 0.144 0.000 1.065 218 H CA 0.839 56.952 56.048 0.108 0.000 1.364 218 H CB 0.359 30.093 29.762 -0.047 0.000 1.406 218 H HN 0.211 nan 8.280 nan 0.000 0.521 219 R N 0.156 120.636 120.500 -0.033 0.000 2.346 219 R HA 0.121 4.461 4.340 -0.000 0.000 0.225 219 R C 1.208 177.459 176.300 -0.082 0.000 0.987 219 R CA 0.387 56.396 56.100 -0.152 0.000 1.106 219 R CB 0.442 30.666 30.300 -0.126 0.000 1.090 219 R HN 0.271 nan 8.270 nan 0.000 0.502 220 A N -0.593 122.219 122.820 -0.014 0.000 1.969 220 A HA 0.380 4.700 4.320 -0.000 0.000 0.205 220 A C 1.371 178.949 177.584 -0.009 0.000 1.364 220 A CA 0.892 52.934 52.037 0.009 0.000 0.756 220 A CB 0.435 19.486 19.000 0.086 0.000 0.988 220 A HN 0.322 nan 8.150 nan 0.000 0.490 221 G N -2.009 106.778 108.800 -0.023 0.000 2.276 221 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.177 221 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.177 221 G C 0.557 175.257 174.900 -0.332 0.000 1.017 221 G CA 0.412 45.328 45.100 -0.307 0.000 0.750 221 G HN 0.556 nan 8.290 nan 0.000 0.506 222 F N 1.945 121.818 119.950 -0.127 0.000 2.050 222 F HA -0.260 4.267 4.527 -0.000 0.000 0.294 222 F C 2.627 178.371 175.800 -0.092 0.000 1.113 222 F CA 3.297 61.285 58.000 -0.020 0.000 1.225 222 F CB -0.213 38.846 39.000 0.098 0.000 0.953 222 F HN 0.473 nan 8.300 nan 0.000 0.501 223 W N 0.313 121.711 121.300 0.164 0.000 2.424 223 W HA -0.142 4.518 4.660 -0.000 0.000 0.264 223 W C 1.759 178.207 176.519 -0.118 0.000 1.229 223 W CA 1.126 58.468 57.345 -0.005 0.000 1.208 223 W CB -1.139 28.355 29.460 0.057 0.000 1.127 223 W HN 0.185 nan 8.180 nan 0.000 0.588 224 K N 1.259 121.327 120.400 -0.553 0.000 2.168 224 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 224 K C 2.158 178.554 176.600 -0.339 0.000 1.049 224 K CA 1.512 57.533 56.287 -0.443 0.000 0.974 224 K CB -0.778 31.294 32.500 -0.715 0.000 0.792 224 K HN -0.035 nan 8.250 nan 0.000 0.463 225 Q N -0.268 119.293 119.800 -0.398 0.000 2.002 225 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 225 Q C -0.166 175.493 176.000 -0.568 0.000 0.988 225 Q CA 1.698 57.231 55.803 -0.450 0.000 0.843 225 Q CB -0.210 28.223 28.738 -0.509 0.000 0.908 225 Q HN 0.384 nan 8.270 nan 0.000 0.420 226 Y N 1.003 120.974 120.300 -0.547 0.000 2.594 226 Y HA 0.297 4.847 4.550 -0.000 0.000 0.342 226 Y C -0.369 175.301 175.900 -0.383 0.000 1.010 226 Y CA -0.860 56.984 58.100 -0.426 0.000 1.270 226 Y CB 0.602 38.757 38.460 -0.508 0.000 1.125 226 Y HN -0.132 nan 8.280 nan 0.000 0.513 227 K N 2.702 123.006 120.400 -0.161 0.000 2.440 227 K HA 0.070 4.390 4.320 -0.000 0.000 0.275 227 K C -0.038 176.400 176.600 -0.270 0.000 1.082 227 K CA 0.404 56.602 56.287 -0.148 0.000 1.135 227 K CB -0.055 32.387 32.500 -0.096 0.000 0.864 227 K HN 0.715 nan 8.250 nan 0.000 0.479 228 S N 2.446 117.995 115.700 -0.252 0.000 2.643 228 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 228 S C -0.745 173.755 174.600 -0.168 0.000 1.166 228 S CA -1.266 56.655 58.200 -0.466 0.000 0.815 228 S CB 0.668 63.372 63.200 -0.827 0.000 1.139 228 S HN 0.493 nan 8.310 nan 0.000 0.472 229 I N 0.043 120.498 120.570 -0.192 0.000 2.404 229 I HA 0.671 4.841 4.170 -0.000 0.000 0.293 229 I C -1.121 174.974 176.117 -0.036 0.000 0.992 229 I CA -0.999 60.237 61.300 -0.108 0.000 1.149 229 I CB 1.490 39.406 38.000 -0.141 0.000 1.315 229 I HN 0.804 nan 8.210 nan 0.000 0.446 230 L N 8.794 130.005 121.223 -0.020 0.000 2.305 230 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 230 L C -1.023 175.902 176.870 0.091 0.000 1.013 230 L CA -0.633 54.238 54.840 0.051 0.000 0.819 230 L CB 1.469 43.569 42.059 0.068 0.000 1.227 230 L HN 0.848 nan 8.230 nan 0.000 0.417 231 I N 3.218 123.894 120.570 0.177 0.000 2.647 231 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 231 I C -1.240 175.049 176.117 0.286 0.000 1.078 231 I CA -0.180 61.282 61.300 0.270 0.000 1.048 231 I CB 2.620 40.722 38.000 0.169 0.000 1.239 231 I HN 0.602 nan 8.210 nan 0.000 0.421 232 T N 3.761 118.452 114.554 0.228 0.000 2.888 232 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 232 T C 0.390 175.120 174.700 0.050 0.000 1.017 232 T CA 0.058 62.225 62.100 0.112 0.000 1.022 232 T CB 1.279 70.115 68.868 -0.053 0.000 1.013 232 T HN 0.925 nan 8.240 nan 0.000 0.465 233 S N 2.863 118.628 115.700 0.109 0.000 2.401 233 S HA 0.701 5.171 4.470 -0.000 0.000 0.249 233 S C 0.222 174.834 174.600 0.020 0.000 1.237 233 S CA -0.168 58.086 58.200 0.090 0.000 1.000 233 S CB 0.070 63.359 63.200 0.148 0.000 1.013 233 S HN 1.300 nan 8.310 nan 0.000 0.494 234 A N -0.484 122.351 122.820 0.026 0.000 2.876 234 A HA 0.695 5.015 4.320 -0.000 0.000 0.309 234 A C 0.647 178.269 177.584 0.064 0.000 1.168 234 A CA -0.057 51.996 52.037 0.027 0.000 0.762 234 A CB -0.266 18.728 19.000 -0.010 0.000 1.262 234 A HN 2.364 nan 8.150 nan 0.000 0.435 235 G N 1.099 109.965 108.800 0.109 0.000 2.509 235 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.256 235 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.256 235 G C 0.382 175.358 174.900 0.127 0.000 1.152 235 G CA 0.331 45.534 45.100 0.171 0.000 0.951 235 G HN 1.520 nan 8.290 nan 0.000 0.559 236 Q N 2.942 122.828 119.800 0.142 0.000 2.320 236 Q HA 0.340 4.680 4.340 -0.000 0.000 0.311 236 Q C -1.795 174.181 176.000 -0.039 0.000 1.083 236 Q CA -0.151 55.685 55.803 0.056 0.000 1.001 236 Q CB 0.493 29.305 28.738 0.124 0.000 1.074 236 Q HN 0.519 nan 8.270 nan 0.000 0.379 237 P HA 0.023 nan 4.420 nan 0.000 0.276 237 P C -1.044 176.124 177.300 -0.221 0.000 1.243 237 P CA -0.387 62.560 63.100 -0.255 0.000 0.768 237 P CB 0.687 31.966 31.700 -0.701 0.000 0.856 238 D N 3.315 123.635 120.400 -0.133 0.000 2.335 238 D HA -0.051 4.589 4.640 -0.000 0.000 0.236 238 D C 0.886 177.113 176.300 -0.122 0.000 1.297 238 D CA -0.265 53.676 54.000 -0.099 0.000 0.906 238 D CB 0.435 41.200 40.800 -0.060 0.000 1.164 238 D HN 0.149 nan 8.370 nan 0.000 0.469 239 R N -0.925 119.523 120.500 -0.087 0.000 2.346 239 R HA 0.278 4.618 4.340 -0.000 0.000 0.199 239 R C 0.498 176.764 176.300 -0.057 0.000 1.015 239 R CA 0.876 56.928 56.100 -0.080 0.000 1.058 239 R CB -0.212 30.052 30.300 -0.059 0.000 0.921 239 R HN 0.542 nan 8.270 nan 0.000 0.475 240 A N -2.994 119.801 122.820 -0.042 0.000 2.654 240 A HA 0.095 4.415 4.320 -0.000 0.000 0.203 240 A C 1.109 178.720 177.584 0.045 0.000 1.306 240 A CA -0.259 51.777 52.037 -0.002 0.000 1.041 240 A CB -0.019 18.968 19.000 -0.021 0.000 1.217 240 A HN 0.166 nan 8.150 nan 0.000 0.510 241 T N -0.086 114.491 114.554 0.037 0.000 3.055 241 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 241 T C 1.909 176.720 174.700 0.185 0.000 1.111 241 T CA 1.512 63.686 62.100 0.125 0.000 1.118 241 T CB -0.183 68.737 68.868 0.087 0.000 0.909 241 T HN 0.464 nan 8.240 nan 0.000 0.501 242 R N 0.850 121.388 120.500 0.063 0.000 2.072 242 R HA 0.149 4.489 4.340 -0.000 0.000 0.221 242 R C 2.616 179.004 176.300 0.146 0.000 1.166 242 R CA 0.879 57.022 56.100 0.071 0.000 0.917 242 R CB -0.170 30.080 30.300 -0.084 0.000 0.815 242 R HN -0.070 nan 8.270 nan 0.000 0.444 243 R N 0.034 120.592 120.500 0.098 0.000 2.165 243 R HA -0.221 4.119 4.340 -0.000 0.000 0.254 243 R C 2.134 178.565 176.300 0.218 0.000 1.153 243 R CA 1.604 57.774 56.100 0.118 0.000 0.971 243 R CB -1.026 29.322 30.300 0.080 0.000 0.878 243 R HN 0.234 nan 8.270 nan 0.000 0.449 244 F N 0.857 120.847 119.950 0.067 0.000 2.025 244 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 244 F C 2.478 178.346 175.800 0.113 0.000 1.132 244 F CA 1.375 59.436 58.000 0.103 0.000 1.191 244 F CB -1.059 38.001 39.000 0.100 0.000 0.963 244 F HN -0.215 nan 8.300 nan 0.000 0.481 245 V N 1.019 120.986 119.914 0.088 0.000 2.220 245 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 245 V C 2.628 178.688 176.094 -0.057 0.000 1.056 245 V CA 2.661 64.928 62.300 -0.056 0.000 1.016 245 V CB -0.725 31.134 31.823 0.061 0.000 0.639 245 V HN 0.377 nan 8.190 nan 0.000 0.446 246 R N -0.628 119.887 120.500 0.024 0.000 2.328 246 R HA -0.130 4.210 4.340 -0.000 0.000 0.207 246 R C 2.240 178.545 176.300 0.008 0.000 1.056 246 R CA 1.192 57.293 56.100 0.001 0.000 1.016 246 R CB -0.143 30.167 30.300 0.017 0.000 0.872 246 R HN 0.431 nan 8.270 nan 0.000 0.471 247 R N -0.308 120.217 120.500 0.042 0.000 2.140 247 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 247 R C 2.002 178.319 176.300 0.028 0.000 1.059 247 R CA 0.480 56.644 56.100 0.106 0.000 1.000 247 R CB 0.035 30.485 30.300 0.250 0.000 0.910 247 R HN 0.205 nan 8.270 nan 0.000 0.455 248 L N 0.810 121.952 121.223 -0.136 0.000 1.994 248 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 248 L C 2.194 178.934 176.870 -0.216 0.000 1.071 248 L CA 1.631 56.283 54.840 -0.314 0.000 0.745 248 L CB -0.638 41.173 42.059 -0.413 0.000 0.892 248 L HN 0.291 nan 8.230 nan 0.000 0.431 249 N N -0.374 118.231 118.700 -0.158 0.000 2.289 249 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 249 N C 1.749 177.207 175.510 -0.087 0.000 1.016 249 N CA 1.388 54.363 53.050 -0.125 0.000 0.872 249 N CB 0.102 38.521 38.487 -0.113 0.000 0.973 249 N HN 0.283 nan 8.380 nan 0.000 0.433 250 E N -0.290 119.874 120.200 -0.059 0.000 2.162 250 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 250 E C 1.007 177.596 176.600 -0.019 0.000 0.953 250 E CA 0.394 56.777 56.400 -0.028 0.000 0.849 250 E CB 0.225 29.923 29.700 -0.004 0.000 0.810 250 E HN 0.510 nan 8.360 nan 0.000 0.470 251 E N -0.147 120.048 120.200 -0.009 0.000 2.340 251 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 251 E C 1.100 177.667 176.600 -0.054 0.000 0.996 251 E CA 0.175 56.583 56.400 0.014 0.000 0.869 251 E CB 0.534 30.311 29.700 0.129 0.000 0.835 251 E HN 0.043 nan 8.360 nan 0.000 0.493 252 L N 0.380 121.518 121.223 -0.142 0.000 2.766 252 L HA 0.125 4.465 4.340 -0.000 0.000 0.242 252 L C -0.127 176.666 176.870 -0.130 0.000 1.136 252 L CA 0.207 54.938 54.840 -0.182 0.000 0.933 252 L CB 0.303 42.162 42.059 -0.332 0.000 1.241 252 L HN -0.131 nan 8.230 nan 0.000 0.522 253 K N 0.075 120.414 120.400 -0.101 0.000 3.419 253 K HA -0.196 4.124 4.320 -0.000 0.000 0.272 253 K C -0.663 175.884 176.600 -0.089 0.000 0.973 253 K CA 0.462 56.702 56.287 -0.079 0.000 0.749 253 K CB -2.206 30.262 32.500 -0.054 0.000 1.403 253 K HN 0.118 nan 8.250 nan 0.000 0.456 254 L N 1.043 122.196 121.223 -0.117 0.000 2.322 254 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 254 L C -2.086 174.713 176.870 -0.119 0.000 1.014 254 L CA -1.780 52.993 54.840 -0.112 0.000 0.815 254 L CB 1.597 43.566 42.059 -0.149 0.000 1.247 254 L HN -0.013 nan 8.230 nan 0.000 0.421 255 P HA 0.251 nan 4.420 nan 0.000 0.280 255 P C -1.180 175.945 177.300 -0.292 0.000 1.244 255 P CA -0.382 62.593 63.100 -0.208 0.000 0.784 255 P CB 1.093 32.652 31.700 -0.236 0.000 0.913 256 V N 4.547 124.258 119.914 -0.337 0.000 2.313 256 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 256 V C -0.585 175.320 176.094 -0.316 0.000 1.017 256 V CA -0.531 61.594 62.300 -0.291 0.000 0.823 256 V CB -0.292 31.378 31.823 -0.256 0.000 1.010 256 V HN 0.387 nan 8.190 nan 0.000 0.443 257 Y N 4.929 125.201 120.300 -0.048 0.000 2.361 257 Y HA 0.718 5.268 4.550 -0.000 0.000 0.332 257 Y C 0.254 176.072 175.900 -0.136 0.000 1.101 257 Y CA -0.991 57.066 58.100 -0.072 0.000 1.137 257 Y CB 1.674 40.066 38.460 -0.113 0.000 1.207 257 Y HN 0.609 nan 8.280 nan 0.000 0.463 258 I N 4.548 125.112 120.570 -0.009 0.000 2.769 258 I HA 0.692 4.862 4.170 -0.000 0.000 0.298 258 I C -2.114 173.885 176.117 -0.198 0.000 1.128 258 I CA -1.391 59.830 61.300 -0.131 0.000 1.031 258 I CB 2.291 40.148 38.000 -0.239 0.000 1.235 258 I HN 0.554 nan 8.210 nan 0.000 0.423 259 L N 4.255 125.374 121.223 -0.175 0.000 2.455 259 L HA 0.906 5.246 4.340 -0.000 0.000 0.264 259 L C -0.433 176.385 176.870 -0.087 0.000 0.968 259 L CA -0.269 54.436 54.840 -0.225 0.000 0.827 259 L CB 0.899 42.844 42.059 -0.191 0.000 1.317 259 L HN 0.881 nan 8.230 nan 0.000 0.407 260 T N -2.081 112.440 114.554 -0.055 0.000 2.587 260 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 260 T C -0.576 174.217 174.700 0.156 0.000 1.018 260 T CA -0.746 61.410 62.100 0.093 0.000 1.120 260 T CB 0.773 69.731 68.868 0.150 0.000 1.538 260 T HN 0.613 nan 8.240 nan 0.000 0.480 261 D N 0.040 120.547 120.400 0.179 0.000 2.357 261 D HA 0.475 5.115 4.640 -0.000 0.000 0.242 261 D C 1.545 177.907 176.300 0.105 0.000 1.153 261 D CA 0.267 54.356 54.000 0.150 0.000 0.918 261 D CB 1.423 42.309 40.800 0.143 0.000 1.181 261 D HN 0.722 nan 8.370 nan 0.000 0.435 262 A N 2.362 125.227 122.820 0.075 0.000 1.869 262 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 262 A C 0.742 178.086 177.584 -0.401 0.000 1.203 262 A CA 1.811 53.844 52.037 -0.007 0.000 0.638 262 A CB -0.841 18.190 19.000 0.052 0.000 0.831 262 A HN 0.777 nan 8.150 nan 0.000 0.450 263 D N -0.535 119.616 120.400 -0.415 0.000 2.303 263 D HA 0.025 4.665 4.640 -0.000 0.000 0.233 263 D C -2.009 173.489 176.300 -1.337 0.000 1.313 263 D CA -0.587 52.987 54.000 -0.710 0.000 0.883 263 D CB -0.744 39.903 40.800 -0.255 0.000 1.220 263 D HN 0.099 nan 8.370 nan 0.000 0.490 264 P HA -0.112 nan 4.420 nan 0.000 0.222 264 P C 1.156 178.361 177.300 -0.157 0.000 1.147 264 P CA 0.886 63.543 63.100 -0.739 0.000 0.790 264 P CB -0.203 31.396 31.700 -0.169 0.000 0.780 265 Y N 1.181 121.358 120.300 -0.205 0.000 2.070 265 Y HA -0.174 4.376 4.550 -0.000 0.000 0.280 265 Y C 2.499 178.483 175.900 0.140 0.000 1.148 265 Y CA 2.255 60.370 58.100 0.025 0.000 1.125 265 Y CB -1.244 37.224 38.460 0.013 0.000 0.975 265 Y HN -0.086 nan 8.280 nan 0.000 0.492 266 G N -0.622 108.149 108.800 -0.048 0.000 2.450 266 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.220 266 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.220 266 G C 1.289 176.400 174.900 0.352 0.000 1.130 266 G CA 0.864 46.001 45.100 0.061 0.000 0.760 266 G HN 0.531 nan 8.290 nan 0.000 0.557 267 W N -0.266 121.203 121.300 0.281 0.000 2.374 267 W HA 0.006 4.666 4.660 -0.000 0.000 0.288 267 W C 2.094 178.853 176.519 0.401 0.000 1.218 267 W CA 0.296 57.810 57.345 0.281 0.000 1.245 267 W CB -1.334 28.124 29.460 -0.003 0.000 1.126 267 W HN 0.351 nan 8.180 nan 0.000 0.545 268 Y N 1.281 121.809 120.300 0.380 0.000 2.092 268 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 268 Y C 2.405 178.447 175.900 0.235 0.000 1.126 268 Y CA 1.715 59.992 58.100 0.295 0.000 1.111 268 Y CB -1.003 37.540 38.460 0.139 0.000 0.987 268 Y HN -0.301 nan 8.280 nan 0.000 0.489 269 I N 0.191 120.648 120.570 -0.189 0.000 2.130 269 I HA -0.418 3.752 4.170 -0.000 0.000 0.241 269 I C 2.444 178.598 176.117 0.061 0.000 1.023 269 I CA 2.378 63.558 61.300 -0.200 0.000 1.293 269 I CB -1.797 36.192 38.000 -0.018 0.000 1.001 269 I HN 0.367 nan 8.210 nan 0.000 0.407 270 F N 2.231 122.289 119.950 0.179 0.000 2.065 270 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 270 F C 2.810 178.686 175.800 0.126 0.000 1.112 270 F CA 2.076 60.262 58.000 0.310 0.000 1.212 270 F CB -0.734 38.635 39.000 0.616 0.000 0.975 270 F HN 0.065 nan 8.300 nan 0.000 0.476 271 S N 0.320 116.340 115.700 0.532 0.000 2.378 271 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 271 S C 2.221 176.696 174.600 -0.208 0.000 1.052 271 S CA 1.863 60.099 58.200 0.060 0.000 1.084 271 S CB -1.206 62.204 63.200 0.350 0.000 0.950 271 S HN 0.308 nan 8.310 nan 0.000 0.440 272 V N 0.729 120.491 119.914 -0.252 0.000 2.392 272 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 272 V C 1.980 177.898 176.094 -0.295 0.000 1.059 272 V CA 1.697 63.798 62.300 -0.331 0.000 1.051 272 V CB -0.823 30.712 31.823 -0.479 0.000 0.658 272 V HN 0.376 nan 8.190 nan 0.000 0.455 273 F N 1.027 120.822 119.950 -0.257 0.000 2.407 273 F HA -0.036 4.490 4.527 -0.000 0.000 0.299 273 F C 1.963 177.583 175.800 -0.299 0.000 1.097 273 F CA 1.017 58.860 58.000 -0.263 0.000 1.422 273 F CB -0.088 38.736 39.000 -0.293 0.000 1.067 273 F HN 0.237 nan 8.300 nan 0.000 0.539 274 R N 0.246 120.649 120.500 -0.162 0.000 3.130 274 R HA 0.390 4.730 4.340 -0.000 0.000 0.348 274 R C 0.091 176.192 176.300 -0.332 0.000 1.241 274 R CA 0.274 56.240 56.100 -0.223 0.000 1.141 274 R CB -0.416 29.755 30.300 -0.215 0.000 1.453 274 R HN 0.381 nan 8.270 nan 0.000 0.590 275 I N -4.759 115.648 120.570 -0.272 0.000 3.153 275 I HA 0.344 4.514 4.170 -0.000 0.000 0.261 275 I C 0.141 176.153 176.117 -0.174 0.000 1.009 275 I CA -0.243 60.913 61.300 -0.241 0.000 1.569 275 I CB 0.246 38.055 38.000 -0.319 0.000 2.102 275 I HN 0.175 nan 8.210 nan 0.000 0.330 276 G N 2.537 111.228 108.800 -0.182 0.000 2.486 276 G HA2 0.179 4.139 3.960 -0.000 0.000 0.220 276 G HA3 0.179 4.139 3.960 -0.000 0.000 0.220 276 G C -0.181 174.663 174.900 -0.094 0.000 1.313 276 G CA 0.010 45.025 45.100 -0.142 0.000 1.187 276 G HN 0.594 nan 8.290 nan 0.000 0.599 277 S N 0.404 116.050 115.700 -0.091 0.000 4.684 277 S HA -0.129 4.341 4.470 -0.000 0.000 0.558 277 S C 1.252 175.883 174.600 0.051 0.000 0.881 277 S CA 1.197 59.401 58.200 0.007 0.000 1.166 277 S CB -0.624 62.583 63.200 0.011 0.000 2.091 277 S HN 1.941 nan 8.310 nan 0.000 0.346 278 I N 2.968 123.612 120.570 0.123 0.000 7.907 278 I HA -0.212 3.958 4.170 -0.000 0.000 0.126 278 I C 0.771 176.900 176.117 0.021 0.000 1.799 278 I CA 1.344 62.694 61.300 0.083 0.000 2.135 278 I CB -2.073 35.970 38.000 0.071 0.000 3.645 278 I HN 0.924 nan 8.210 nan 0.000 0.198 286 R N 0.990 121.472 120.500 -0.029 0.000 2.893 286 R HA 0.309 4.649 4.340 -0.000 0.000 0.317 286 R C -0.297 175.986 176.300 -0.027 0.000 1.239 286 R CA 0.091 56.173 56.100 -0.031 0.000 1.128 286 R CB -0.207 30.079 30.300 -0.024 0.000 1.377 286 R HN 0.118 nan 8.270 nan 0.000 0.583 287 L N 1.050 122.257 121.223 -0.028 0.000 2.784 287 L HA 0.471 4.811 4.340 -0.000 0.000 0.241 287 L C -0.265 176.590 176.870 -0.025 0.000 1.352 287 L CA -0.305 54.525 54.840 -0.018 0.000 0.911 287 L CB 1.304 43.357 42.059 -0.009 0.000 1.227 287 L HN 0.116 nan 8.230 nan 0.000 0.501 288 A N -0.513 122.286 122.820 -0.036 0.000 2.549 288 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 288 A C -0.273 177.289 177.584 -0.036 0.000 1.061 288 A CA -0.527 51.488 52.037 -0.036 0.000 0.690 288 A CB 1.590 20.542 19.000 -0.080 0.000 1.287 288 A HN 0.138 nan 8.150 nan 0.000 0.402 289 T N 2.837 117.384 114.554 -0.012 0.000 2.729 289 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 289 T C -2.174 172.485 174.700 -0.068 0.000 0.928 289 T CA -1.407 60.671 62.100 -0.035 0.000 1.045 289 T CB 0.352 69.197 68.868 -0.038 0.000 0.902 289 T HN 0.457 nan 8.240 nan 0.000 0.500 290 P HA 0.333 nan 4.420 nan 0.000 0.281 290 P C -0.143 177.139 177.300 -0.029 0.000 1.281 290 P CA 0.037 63.106 63.100 -0.051 0.000 0.811 290 P CB 0.597 32.276 31.700 -0.035 0.000 1.154 291 D N -3.050 117.361 120.400 0.020 0.000 3.059 291 D HA -0.205 4.435 4.640 -0.000 0.000 0.220 291 D C -0.160 176.135 176.300 -0.007 0.000 1.169 291 D CA 1.254 55.273 54.000 0.032 0.000 0.902 291 D CB -2.043 38.765 40.800 0.013 0.000 1.116 291 D HN 0.555 nan 8.370 nan 0.000 0.417 292 A N -0.312 122.472 122.820 -0.061 0.000 2.364 292 A HA 0.477 4.797 4.320 -0.000 0.000 0.258 292 A C 0.644 178.230 177.584 0.004 0.000 1.131 292 A CA 0.329 52.277 52.037 -0.148 0.000 0.800 292 A CB 0.490 19.274 19.000 -0.359 0.000 1.086 292 A HN 0.242 nan 8.150 nan 0.000 0.508 293 K N -0.318 120.103 120.400 0.036 0.000 2.443 293 K HA 0.365 4.685 4.320 -0.000 0.000 0.252 293 K C -1.759 175.121 176.600 0.468 0.000 0.933 293 K CA -0.071 56.397 56.287 0.302 0.000 0.792 293 K CB 1.865 34.572 32.500 0.345 0.000 1.185 293 K HN 0.573 nan 8.250 nan 0.000 0.425 294 F N 3.612 123.869 119.950 0.511 0.000 2.410 294 F HA 0.245 4.772 4.527 -0.000 0.000 0.349 294 F C 0.711 176.677 175.800 0.277 0.000 1.117 294 F CA -0.424 57.866 58.000 0.483 0.000 1.104 294 F CB 0.658 39.919 39.000 0.435 0.000 1.122 294 F HN 0.417 nan 8.300 nan 0.000 0.483 295 L N 5.724 126.925 121.223 -0.036 0.000 2.857 295 L HA 0.411 4.751 4.340 -0.000 0.000 0.249 295 L C 0.213 177.073 176.870 -0.017 0.000 1.172 295 L CA 0.564 55.403 54.840 -0.002 0.000 0.980 295 L CB -0.481 41.472 42.059 -0.176 0.000 1.299 295 L HN 0.939 nan 8.230 nan 0.000 0.535 296 G N 0.005 108.907 108.800 0.171 0.000 2.629 296 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 296 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 296 G C -0.812 174.173 174.900 0.141 0.000 1.232 296 G CA -0.665 44.611 45.100 0.294 0.000 0.803 296 G HN -0.138 nan 8.290 nan 0.000 0.638 297 V N 1.240 121.340 119.914 0.311 0.000 2.427 297 V HA 0.537 4.656 4.120 -0.000 0.000 0.268 297 V C 1.295 177.662 176.094 0.455 0.000 1.046 297 V CA 0.455 63.000 62.300 0.409 0.000 0.970 297 V CB 0.914 32.938 31.823 0.335 0.000 1.001 297 V HN 1.503 nan 8.190 nan 0.000 0.476 298 S N 6.372 122.311 115.700 0.399 0.000 2.584 298 S HA 0.299 4.769 4.470 -0.000 0.000 0.273 298 S C 1.273 176.018 174.600 0.242 0.000 1.311 298 S CA -0.697 57.676 58.200 0.290 0.000 1.034 298 S CB 0.999 64.320 63.200 0.202 0.000 0.939 298 S HN 0.541 nan 8.310 nan 0.000 0.513 299 M N 3.967 123.676 119.600 0.182 0.000 2.110 299 M HA -0.076 4.404 4.480 -0.000 0.000 0.257 299 M C 2.386 178.799 176.300 0.187 0.000 1.071 299 M CA 2.420 57.800 55.300 0.132 0.000 1.096 299 M CB -2.343 30.263 32.600 0.009 0.000 1.300 299 M HN 0.953 nan 8.290 nan 0.000 0.411 300 G N -0.253 108.618 108.800 0.119 0.000 2.462 300 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 300 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 300 G C 1.250 176.230 174.900 0.133 0.000 1.121 300 G CA 0.977 46.153 45.100 0.127 0.000 0.758 300 G HN 0.411 nan 8.290 nan 0.000 0.559 301 D N 0.681 121.169 120.400 0.147 0.000 2.172 301 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 301 D C 2.308 178.714 176.300 0.176 0.000 0.999 301 D CA 1.007 55.096 54.000 0.147 0.000 0.856 301 D CB -0.043 40.921 40.800 0.272 0.000 0.934 301 D HN 0.531 nan 8.370 nan 0.000 0.453 302 I N -2.717 118.031 120.570 0.296 0.000 4.070 302 I HA 0.101 4.271 4.170 -0.000 0.000 0.328 302 I C 1.127 177.317 176.117 0.122 0.000 1.298 302 I CA 0.070 61.525 61.300 0.259 0.000 1.173 302 I CB 0.195 38.438 38.000 0.405 0.000 1.051 302 I HN -0.158 nan 8.210 nan 0.000 0.409 303 F N 0.720 120.692 119.950 0.036 0.000 2.815 303 F HA 0.513 5.040 4.527 -0.000 0.000 0.328 303 F C 1.445 177.247 175.800 0.004 0.000 0.982 303 F CA 0.278 58.292 58.000 0.024 0.000 1.154 303 F CB 0.662 39.684 39.000 0.038 0.000 0.980 303 F HN 0.070 nan 8.300 nan 0.000 0.603 304 G N 1.512 110.418 108.800 0.177 0.000 2.698 304 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.225 304 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.225 304 G C -1.331 173.607 174.900 0.063 0.000 1.345 304 G CA -0.688 44.454 45.100 0.070 0.000 0.871 304 G HN 0.176 nan 8.290 nan 0.000 0.540 305 N N -1.386 117.330 118.700 0.027 0.000 2.525 305 N HA 0.540 5.280 4.740 -0.000 0.000 0.270 305 N C 0.847 176.365 175.510 0.013 0.000 1.321 305 N CA -0.100 52.961 53.050 0.019 0.000 0.797 305 N CB 1.629 40.117 38.487 0.003 0.000 1.529 305 N HN 0.471 nan 8.380 nan 0.000 0.491 306 S N 0.246 115.952 115.700 0.010 0.000 2.447 306 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 306 S C 1.774 176.375 174.600 0.002 0.000 1.006 306 S CA 1.036 59.241 58.200 0.007 0.000 0.957 306 S CB -0.097 63.107 63.200 0.006 0.000 0.773 306 S HN 0.581 nan 8.310 nan 0.000 0.507 307 R N 0.825 121.325 120.500 -0.000 0.000 2.062 307 R HA 0.156 4.495 4.340 -0.000 0.000 0.226 307 R C -0.206 176.091 176.300 -0.005 0.000 1.125 307 R CA 0.892 56.991 56.100 -0.003 0.000 0.966 307 R CB -0.049 30.248 30.300 -0.004 0.000 0.861 307 R HN -0.060 nan 8.270 nan 0.000 0.433 308 K N 1.217 121.611 120.400 -0.010 0.000 2.507 308 K HA 0.265 4.585 4.320 -0.000 0.000 0.252 308 K C -1.518 175.060 176.600 -0.036 0.000 0.943 308 K CA -0.922 55.352 56.287 -0.022 0.000 0.808 308 K CB 1.982 34.464 32.500 -0.030 0.000 1.142 308 K HN -0.026 nan 8.250 nan 0.000 0.426 309 K N 3.758 124.137 120.400 -0.034 0.000 2.561 309 K HA 0.015 4.334 4.320 -0.000 0.000 0.280 309 K C -2.056 174.497 176.600 -0.078 0.000 0.975 309 K CA -0.422 55.845 56.287 -0.034 0.000 1.024 309 K CB 0.223 32.718 32.500 -0.008 0.000 0.883 309 K HN 0.345 nan 8.250 nan 0.000 0.496 310 P HA 0.055 nan 4.420 nan 0.000 0.286 310 P C -0.313 177.010 177.300 0.039 0.000 1.261 310 P CA -0.063 63.014 63.100 -0.039 0.000 0.821 310 P CB 0.565 32.258 31.700 -0.010 0.000 1.013 311 Y N 0.546 120.832 120.300 -0.024 0.000 2.490 311 Y HA 0.025 4.575 4.550 -0.000 0.000 0.285 311 Y C 1.329 177.166 175.900 -0.106 0.000 1.117 311 Y CA -0.342 57.708 58.100 -0.083 0.000 1.262 311 Y CB 0.327 38.745 38.460 -0.070 0.000 1.043 311 Y HN 0.184 nan 8.280 nan 0.000 0.553 312 L N -0.998 120.260 121.223 0.058 0.000 2.416 312 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 312 L C 0.278 177.093 176.870 -0.092 0.000 1.093 312 L CA -1.047 53.766 54.840 -0.045 0.000 0.801 312 L CB 0.713 42.729 42.059 -0.072 0.000 1.191 312 L HN -0.242 nan 8.230 nan 0.000 0.459 313 S N -0.257 115.366 115.700 -0.128 0.000 2.593 313 S HA 0.093 4.563 4.470 -0.000 0.000 0.269 313 S C 0.769 175.280 174.600 -0.148 0.000 1.334 313 S CA -0.582 57.542 58.200 -0.126 0.000 1.015 313 S CB 1.299 64.421 63.200 -0.130 0.000 0.912 313 S HN 0.695 nan 8.310 nan 0.000 0.541 314 E N 1.133 121.257 120.200 -0.126 0.000 2.106 314 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 314 E C 2.180 178.696 176.600 -0.140 0.000 0.984 314 E CA 1.202 57.521 56.400 -0.135 0.000 0.806 314 E CB -0.376 29.264 29.700 -0.101 0.000 0.750 314 E HN 0.701 nan 8.360 nan 0.000 0.458 315 A N 1.163 123.907 122.820 -0.127 0.000 1.834 315 A HA -0.314 4.006 4.320 -0.000 0.000 0.216 315 A C 2.036 179.510 177.584 -0.184 0.000 1.203 315 A CA 1.877 53.839 52.037 -0.124 0.000 0.621 315 A CB -0.829 18.109 19.000 -0.102 0.000 0.841 315 A HN 0.218 nan 8.150 nan 0.000 0.446 316 E N -1.044 118.990 120.200 -0.276 0.000 2.164 316 E HA -0.314 4.036 4.350 -0.000 0.000 0.206 316 E C 2.275 178.553 176.600 -0.538 0.000 1.032 316 E CA 1.659 57.717 56.400 -0.569 0.000 0.832 316 E CB -0.199 29.079 29.700 -0.702 0.000 0.742 316 E HN 0.528 nan 8.360 nan 0.000 0.460 317 R N 0.905 121.213 120.500 -0.319 0.000 2.133 317 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 317 R C 2.336 178.585 176.300 -0.084 0.000 1.137 317 R CA 2.127 58.116 56.100 -0.185 0.000 0.947 317 R CB -0.181 29.979 30.300 -0.234 0.000 0.865 317 R HN -0.000 nan 8.270 nan 0.000 0.437 318 K N 0.112 120.462 120.400 -0.083 0.000 2.160 318 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 318 K C 1.163 177.785 176.600 0.036 0.000 1.047 318 K CA 2.115 58.389 56.287 -0.021 0.000 0.930 318 K CB -0.130 32.356 32.500 -0.024 0.000 0.720 318 K HN 0.614 nan 8.250 nan 0.000 0.450 319 N N -2.306 116.435 118.700 0.068 0.000 2.227 319 N HA -0.029 4.711 4.740 -0.000 0.000 0.196 319 N C 0.834 176.555 175.510 0.352 0.000 1.142 319 N CA -0.189 52.966 53.050 0.175 0.000 0.887 319 N CB 0.189 38.781 38.487 0.175 0.000 1.022 319 N HN 0.021 nan 8.380 nan 0.000 0.500 320 Y N 1.725 122.038 120.300 0.021 0.000 2.503 320 Y HA 0.378 4.927 4.550 -0.000 0.000 0.278 320 Y C 1.028 176.957 175.900 0.049 0.000 1.111 320 Y CA -1.107 57.013 58.100 0.033 0.000 1.270 320 Y CB 0.200 38.681 38.460 0.035 0.000 1.063 320 Y HN -0.005 nan 8.280 nan 0.000 0.548 321 I N 3.692 124.390 120.570 0.213 0.000 2.533 321 I HA 0.042 4.212 4.170 -0.000 0.000 0.284 321 I C 0.241 176.441 176.117 0.140 0.000 1.109 321 I CA -0.222 61.182 61.300 0.173 0.000 1.412 321 I CB 0.407 38.504 38.000 0.163 0.000 1.396 321 I HN 0.009 nan 8.210 nan 0.000 0.543 322 I N 5.603 126.251 120.570 0.129 0.000 2.315 322 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 322 I C 0.325 176.508 176.117 0.110 0.000 1.006 322 I CA -0.951 60.409 61.300 0.099 0.000 1.265 322 I CB 1.212 39.257 38.000 0.075 0.000 1.387 322 I HN 0.489 nan 8.210 nan 0.000 0.475 323 K N 5.367 125.821 120.400 0.090 0.000 2.319 323 K HA 0.362 4.681 4.320 -0.000 0.000 0.265 323 K C -0.423 176.225 176.600 0.080 0.000 1.000 323 K CA -0.159 56.180 56.287 0.086 0.000 0.943 323 K CB 1.052 33.589 32.500 0.062 0.000 0.950 323 K HN 0.769 nan 8.250 nan 0.000 0.485 324 A N 3.223 126.085 122.820 0.070 0.000 2.302 324 A HA 0.245 4.565 4.320 -0.000 0.000 0.295 324 A C -0.266 177.341 177.584 0.039 0.000 1.235 324 A CA -0.554 51.526 52.037 0.072 0.000 0.876 324 A CB -0.079 18.935 19.000 0.023 0.000 1.133 324 A HN 0.673 nan 8.150 nan 0.000 0.533 325 K N 1.343 121.774 120.400 0.051 0.000 2.319 325 K HA 0.162 4.482 4.320 -0.000 0.000 0.265 325 K C 0.734 177.353 176.600 0.032 0.000 1.000 325 K CA 0.432 56.739 56.287 0.035 0.000 0.943 325 K CB 0.664 33.184 32.500 0.034 0.000 0.950 325 K HN 0.764 nan 8.250 nan 0.000 0.485 326 D N 1.285 121.696 120.400 0.018 0.000 2.234 326 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 326 D C 1.194 177.510 176.300 0.026 0.000 0.962 326 D CA 0.907 54.914 54.000 0.013 0.000 0.855 326 D CB -0.342 40.459 40.800 0.002 0.000 0.951 326 D HN 0.424 nan 8.370 nan 0.000 0.500 327 A N 0.492 123.329 122.820 0.029 0.000 2.178 327 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 327 A C 1.652 179.267 177.584 0.052 0.000 1.157 327 A CA 1.423 53.480 52.037 0.033 0.000 0.689 327 A CB -0.311 18.705 19.000 0.026 0.000 0.787 327 A HN 0.063 nan 8.150 nan 0.000 0.465 328 D N -0.101 120.342 120.400 0.073 0.000 2.197 328 D HA 0.014 4.654 4.640 -0.000 0.000 0.212 328 D C 1.762 178.159 176.300 0.162 0.000 0.963 328 D CA 0.827 54.900 54.000 0.122 0.000 0.864 328 D CB -0.236 40.664 40.800 0.167 0.000 1.009 328 D HN 0.499 nan 8.370 nan 0.000 0.479 329 I N 0.917 121.559 120.570 0.120 0.000 2.800 329 I HA -0.232 3.938 4.170 -0.000 0.000 0.266 329 I C 2.132 178.301 176.117 0.086 0.000 1.249 329 I CA 0.605 61.965 61.300 0.099 0.000 1.458 329 I CB -0.090 37.906 38.000 -0.006 0.000 1.093 329 I HN -0.109 nan 8.210 nan 0.000 0.466 330 K N 1.609 122.050 120.400 0.069 0.000 1.965 330 K HA -0.108 4.212 4.320 -0.000 0.000 0.214 330 K C 2.168 178.805 176.600 0.061 0.000 1.042 330 K CA 1.465 57.781 56.287 0.049 0.000 0.950 330 K CB -0.349 32.174 32.500 0.038 0.000 0.733 330 K HN -0.037 nan 8.250 nan 0.000 0.441 331 R N -0.141 120.404 120.500 0.075 0.000 2.189 331 R HA -0.290 4.049 4.340 -0.000 0.000 0.252 331 R C 2.161 178.509 176.300 0.079 0.000 1.134 331 R CA 2.010 58.154 56.100 0.074 0.000 0.954 331 R CB -0.822 29.535 30.300 0.095 0.000 0.890 331 R HN 0.407 nan 8.270 nan 0.000 0.443 332 A N 0.866 123.792 122.820 0.177 0.000 1.873 332 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 332 A C 1.907 179.517 177.584 0.044 0.000 1.193 332 A CA 1.850 54.028 52.037 0.235 0.000 0.629 332 A CB -0.598 18.686 19.000 0.473 0.000 0.826 332 A HN 0.466 nan 8.150 nan 0.000 0.447 333 E N -0.810 119.409 120.200 0.031 0.000 2.338 333 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 333 E C 1.902 178.450 176.600 -0.087 0.000 1.007 333 E CA 0.755 57.136 56.400 -0.032 0.000 0.849 333 E CB -0.049 29.643 29.700 -0.013 0.000 0.774 333 E HN 0.738 nan 8.360 nan 0.000 0.506 334 E N 0.303 120.441 120.200 -0.103 0.000 2.051 334 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 334 E C 2.276 178.598 176.600 -0.465 0.000 0.979 334 E CA 0.813 57.116 56.400 -0.162 0.000 0.803 334 E CB 0.064 29.722 29.700 -0.070 0.000 0.761 334 E HN 0.347 nan 8.360 nan 0.000 0.451 335 I N 0.027 120.230 120.570 -0.613 0.000 2.233 335 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 335 I C 2.403 178.180 176.117 -0.568 0.000 1.093 335 I CA 0.991 61.649 61.300 -1.070 0.000 1.380 335 I CB -0.673 37.036 38.000 -0.485 0.000 1.067 335 I HN -0.077 nan 8.210 nan 0.000 0.413 336 K N 1.748 121.941 120.400 -0.346 0.000 2.520 336 K HA -0.233 4.087 4.320 -0.000 0.000 0.198 336 K C 1.605 178.080 176.600 -0.208 0.000 1.045 336 K CA 1.415 57.541 56.287 -0.268 0.000 0.934 336 K CB -0.355 32.030 32.500 -0.192 0.000 0.766 336 K HN 0.512 nan 8.250 nan 0.000 0.483 337 N N -0.561 117.988 118.700 -0.252 0.000 2.348 337 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 337 N C -0.489 174.949 175.510 -0.120 0.000 1.094 337 N CA -0.255 52.703 53.050 -0.154 0.000 0.885 337 N CB 0.343 38.769 38.487 -0.102 0.000 1.065 337 N HN 0.152 nan 8.380 nan 0.000 0.472 338 Y N 1.930 122.011 120.300 -0.364 0.000 2.810 338 Y HA -0.139 4.411 4.550 -0.000 0.000 0.332 338 Y C 1.631 177.110 175.900 -0.701 0.000 1.243 338 Y CA -0.422 57.265 58.100 -0.689 0.000 1.537 338 Y CB 0.669 38.323 38.460 -1.344 0.000 1.265 338 Y HN 0.163 nan 8.280 nan 0.000 0.572 339 E N 4.468 124.445 120.200 -0.371 0.000 2.393 339 E HA -0.192 4.158 4.350 -0.000 0.000 0.201 339 E C 0.800 177.332 176.600 -0.112 0.000 1.025 339 E CA 1.455 57.743 56.400 -0.187 0.000 0.856 339 E CB -0.083 29.576 29.700 -0.068 0.000 0.771 339 E HN 0.688 nan 8.360 nan 0.000 0.526 340 W N -1.862 119.390 121.300 -0.080 0.000 2.771 340 W HA 0.305 4.965 4.660 0.000 0.000 0.412 340 W C -0.207 176.195 176.519 -0.194 0.000 0.965 340 W CA -0.554 56.717 57.345 -0.123 0.000 2.045 340 W CB -0.241 29.121 29.460 -0.164 0.000 1.176 340 W HN -0.065 nan 8.180 nan 0.000 0.634 341 F N 1.367 121.181 119.950 -0.226 0.000 2.640 341 F HA 0.260 4.787 4.527 -0.000 0.000 0.285 341 F C 2.331 178.037 175.800 -0.156 0.000 1.031 341 F CA -0.210 57.606 58.000 -0.307 0.000 1.240 341 F CB -0.577 38.065 39.000 -0.596 0.000 1.011 341 F HN -0.270 nan 8.300 nan 0.000 0.656 342 K N 0.424 120.838 120.400 0.023 0.000 2.160 342 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 342 K C 1.810 178.438 176.600 0.046 0.000 1.047 342 K CA 2.178 58.466 56.287 0.002 0.000 0.930 342 K CB -0.147 32.332 32.500 -0.034 0.000 0.720 342 K HN 0.362 nan 8.250 nan 0.000 0.450 343 T N -0.412 114.193 114.554 0.086 0.000 2.746 343 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 343 T C 0.967 175.731 174.700 0.107 0.000 1.039 343 T CA 0.968 63.127 62.100 0.098 0.000 1.142 343 T CB -0.010 68.936 68.868 0.129 0.000 0.866 343 T HN -0.063 nan 8.240 nan 0.000 0.444 344 K N 1.046 121.544 120.400 0.163 0.000 2.240 344 K HA 0.745 5.065 4.320 -0.000 0.000 0.237 344 K C 0.438 177.095 176.600 0.096 0.000 1.027 344 K CA -0.877 55.502 56.287 0.152 0.000 0.937 344 K CB 0.229 32.888 32.500 0.264 0.000 1.171 344 K HN 0.145 nan 8.250 nan 0.000 0.479 345 A N 0.358 123.202 122.820 0.040 0.000 2.840 345 A HA 0.057 4.377 4.320 -0.000 0.000 0.269 345 A C 0.880 178.442 177.584 -0.037 0.000 1.439 345 A CA -0.181 51.852 52.037 -0.007 0.000 1.083 345 A CB -1.252 17.724 19.000 -0.040 0.000 1.019 345 A HN 0.794 nan 8.150 nan 0.000 0.607 346 W N -0.550 120.655 121.300 -0.158 0.000 2.467 346 W HA -0.144 4.516 4.660 -0.000 0.000 0.275 346 W C 2.197 178.482 176.519 -0.390 0.000 1.239 346 W CA 1.465 58.635 57.345 -0.292 0.000 1.266 346 W CB 0.243 29.554 29.460 -0.247 0.000 1.112 346 W HN 0.608 nan 8.180 nan 0.000 0.576 347 Q N 0.923 120.734 119.800 0.018 0.000 2.014 347 Q HA -0.330 4.010 4.340 -0.000 0.000 0.207 347 Q C 1.990 177.921 176.000 -0.115 0.000 0.993 347 Q CA 2.588 58.337 55.803 -0.090 0.000 0.850 347 Q CB -0.506 28.200 28.738 -0.054 0.000 0.916 347 Q HN 0.222 nan 8.270 nan 0.000 0.417 348 E N 0.665 120.810 120.200 -0.092 0.000 2.170 348 E HA -0.313 4.037 4.350 -0.000 0.000 0.229 348 E C 1.561 178.088 176.600 -0.121 0.000 1.074 348 E CA 2.246 58.587 56.400 -0.097 0.000 0.930 348 E CB -0.447 29.194 29.700 -0.098 0.000 0.806 348 E HN 0.485 nan 8.360 nan 0.000 0.478 349 E N -0.628 119.468 120.200 -0.173 0.000 2.516 349 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 349 E C 1.643 178.120 176.600 -0.204 0.000 1.069 349 E CA 0.343 56.633 56.400 -0.182 0.000 0.876 349 E CB 0.045 29.584 29.700 -0.268 0.000 0.843 349 E HN 0.374 nan 8.360 nan 0.000 0.530 350 I N 1.813 122.219 120.570 -0.274 0.000 2.185 350 I HA -0.250 3.920 4.170 -0.000 0.000 0.235 350 I C 1.859 177.970 176.117 -0.010 0.000 1.069 350 I CA 0.982 62.091 61.300 -0.318 0.000 1.354 350 I CB -1.402 36.343 38.000 -0.424 0.000 1.093 350 I HN 0.158 nan 8.210 nan 0.000 0.411 351 N N 1.352 120.027 118.700 -0.042 0.000 2.289 351 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 351 N C 1.625 177.134 175.510 -0.001 0.000 1.016 351 N CA 1.807 54.852 53.050 -0.008 0.000 0.872 351 N CB -1.644 36.818 38.487 -0.042 0.000 0.973 351 N HN 0.495 nan 8.380 nan 0.000 0.433 352 T N -1.747 112.801 114.554 -0.009 0.000 2.721 352 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 352 T C 1.634 176.334 174.700 -0.000 0.000 1.038 352 T CA 1.128 63.209 62.100 -0.032 0.000 1.145 352 T CB -0.863 67.976 68.868 -0.049 0.000 0.858 352 T HN 0.327 nan 8.240 nan 0.000 0.459 353 F N 1.804 121.734 119.950 -0.034 0.000 2.118 353 F HA 0.258 4.785 4.527 -0.000 0.000 0.293 353 F C 2.039 177.855 175.800 0.026 0.000 1.102 353 F CA 0.603 58.621 58.000 0.030 0.000 1.247 353 F CB -0.345 38.793 39.000 0.231 0.000 1.017 353 F HN 0.007 nan 8.300 nan 0.000 0.475 354 L N 0.317 121.467 121.223 -0.121 0.000 2.468 354 L HA -0.259 4.081 4.340 -0.000 0.000 0.225 354 L C 2.151 178.879 176.870 -0.236 0.000 1.139 354 L CA 1.093 55.793 54.840 -0.232 0.000 0.792 354 L CB -0.478 41.549 42.059 -0.054 0.000 0.916 354 L HN 0.463 nan 8.230 nan 0.000 0.446 355 Q N -0.977 118.704 119.800 -0.198 0.000 2.431 355 Q HA 0.072 4.412 4.340 -0.000 0.000 0.244 355 Q C 1.677 177.591 176.000 -0.142 0.000 0.880 355 Q CA 0.321 56.042 55.803 -0.138 0.000 0.954 355 Q CB 0.730 29.413 28.738 -0.092 0.000 1.105 355 Q HN 0.430 nan 8.270 nan 0.000 0.558 356 R N 0.796 121.189 120.500 -0.178 0.000 2.362 356 R HA 0.174 4.514 4.340 -0.000 0.000 0.227 356 R C -0.361 175.873 176.300 -0.111 0.000 0.905 356 R CA -0.125 55.898 56.100 -0.129 0.000 1.067 356 R CB 0.442 30.605 30.300 -0.228 0.000 1.078 356 R HN 0.056 nan 8.270 nan 0.000 0.516 357 K N 1.403 121.642 120.400 -0.269 0.000 5.095 357 K HA -0.208 4.112 4.320 -0.000 0.000 0.311 357 K C -0.725 175.852 176.600 -0.037 0.000 0.785 357 K CA 0.727 56.843 56.287 -0.284 0.000 0.935 357 K CB -0.919 31.478 32.500 -0.172 0.000 1.912 357 K HN 0.388 nan 8.250 nan 0.000 0.396 358 A N 2.020 124.907 122.820 0.112 0.000 2.583 358 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 358 A C -1.198 176.625 177.584 0.398 0.000 1.055 358 A CA -1.109 51.090 52.037 0.271 0.000 0.714 358 A CB 1.310 20.495 19.000 0.307 0.000 1.277 358 A HN 0.413 nan 8.150 nan 0.000 0.406 359 K N 0.590 121.164 120.400 0.291 0.000 2.509 359 K HA 0.879 5.199 4.320 -0.000 0.000 0.266 359 K C -1.225 175.480 176.600 0.175 0.000 0.987 359 K CA -1.001 55.407 56.287 0.201 0.000 0.868 359 K CB 1.804 34.364 32.500 0.100 0.000 1.421 359 K HN 0.956 nan 8.250 nan 0.000 0.444 360 L N -2.442 118.873 121.223 0.153 0.000 2.376 360 L HA 0.578 4.918 4.340 -0.000 0.000 0.258 360 L C -0.735 176.205 176.870 0.115 0.000 1.013 360 L CA -0.969 53.959 54.840 0.146 0.000 0.822 360 L CB 1.088 43.260 42.059 0.189 0.000 1.388 360 L HN 0.710 nan 8.230 nan 0.000 0.413 361 E N 0.675 120.932 120.200 0.095 0.000 2.319 361 E HA 0.390 4.739 4.350 -0.000 0.000 0.268 361 E C 0.647 177.301 176.600 0.090 0.000 1.050 361 E CA -0.465 55.982 56.400 0.078 0.000 0.878 361 E CB 1.961 31.687 29.700 0.042 0.000 1.066 361 E HN 0.642 nan 8.360 nan 0.000 0.406 362 I N 1.368 121.994 120.570 0.093 0.000 2.361 362 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 362 I C 1.990 178.145 176.117 0.064 0.000 1.133 362 I CA 0.928 62.285 61.300 0.095 0.000 1.413 362 I CB -0.457 37.600 38.000 0.095 0.000 1.073 362 I HN 0.493 nan 8.210 nan 0.000 0.424 363 E N 1.821 122.049 120.200 0.046 0.000 2.048 363 E HA -0.326 4.023 4.350 -0.000 0.000 0.202 363 E C 2.431 179.036 176.600 0.009 0.000 1.021 363 E CA 1.742 58.154 56.400 0.018 0.000 0.825 363 E CB -0.563 29.138 29.700 0.002 0.000 0.756 363 E HN 0.558 nan 8.360 nan 0.000 0.454 364 A N 2.186 125.008 122.820 0.004 0.000 1.893 364 A HA -0.308 4.012 4.320 -0.000 0.000 0.222 364 A C 2.280 179.942 177.584 0.130 0.000 1.309 364 A CA 2.642 54.690 52.037 0.018 0.000 0.681 364 A CB -0.713 18.348 19.000 0.102 0.000 0.842 364 A HN 0.186 nan 8.150 nan 0.000 0.468 365 M N -1.028 118.642 119.600 0.117 0.000 2.082 365 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 365 M C 2.569 178.855 176.300 -0.023 0.000 1.071 365 M CA 2.063 57.405 55.300 0.069 0.000 1.103 365 M CB -1.493 31.115 32.600 0.013 0.000 1.307 365 M HN 0.545 nan 8.290 nan 0.000 0.409 366 A N 0.032 122.823 122.820 -0.047 0.000 1.940 366 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 366 A C 2.167 179.740 177.584 -0.018 0.000 1.176 366 A CA 2.295 54.283 52.037 -0.082 0.000 0.631 366 A CB -1.096 17.877 19.000 -0.044 0.000 0.814 366 A HN 0.684 nan 8.150 nan 0.000 0.446 367 S N -0.129 115.584 115.700 0.022 0.000 2.520 367 S HA -0.192 4.278 4.470 -0.000 0.000 0.249 367 S C 1.538 176.203 174.600 0.108 0.000 0.983 367 S CA 1.566 59.794 58.200 0.046 0.000 0.958 367 S CB -0.532 62.680 63.200 0.019 0.000 0.750 367 S HN 0.626 nan 8.310 nan 0.000 0.527 368 K N 0.763 121.247 120.400 0.140 0.000 2.288 368 K HA 0.178 4.497 4.320 -0.000 0.000 0.201 368 K C 0.882 177.592 176.600 0.183 0.000 1.048 368 K CA 0.551 56.979 56.287 0.235 0.000 0.956 368 K CB -0.378 32.427 32.500 0.508 0.000 0.746 368 K HN 0.610 nan 8.250 nan 0.000 0.461 369 G N 1.211 110.065 108.800 0.089 0.000 3.353 369 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.682 369 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.682 369 G C 0.380 175.294 174.900 0.024 0.000 1.192 369 G CA -0.650 44.480 45.100 0.051 0.000 1.111 369 G HN 0.056 nan 8.290 nan 0.000 0.493 370 L N 1.475 122.687 121.223 -0.018 0.000 2.184 370 L HA -0.396 3.944 4.340 -0.000 0.000 0.236 370 L C 3.183 180.044 176.870 -0.015 0.000 1.120 370 L CA 2.729 57.552 54.840 -0.029 0.000 0.844 370 L CB -0.905 41.140 42.059 -0.022 0.000 0.932 370 L HN 0.688 nan 8.230 nan 0.000 0.450 371 K N -0.051 120.314 120.400 -0.058 0.000 2.066 371 K HA -0.286 4.034 4.320 -0.000 0.000 0.221 371 K C 1.890 178.560 176.600 0.116 0.000 1.056 371 K CA 2.285 58.513 56.287 -0.099 0.000 0.950 371 K CB -1.578 30.869 32.500 -0.088 0.000 0.726 371 K HN 0.355 nan 8.250 nan 0.000 0.456 372 F N 2.111 122.051 119.950 -0.016 0.000 2.026 372 F HA -0.140 4.387 4.527 -0.000 0.000 0.296 372 F C 2.192 178.025 175.800 0.056 0.000 1.133 372 F CA 1.133 59.130 58.000 -0.005 0.000 1.188 372 F CB -0.921 38.041 39.000 -0.063 0.000 0.968 372 F HN -0.026 nan 8.300 nan 0.000 0.476 373 L N 0.070 120.992 121.223 -0.502 0.000 2.129 373 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 373 L C 2.377 179.243 176.870 -0.006 0.000 1.087 373 L CA 1.915 56.510 54.840 -0.409 0.000 0.757 373 L CB -1.200 40.669 42.059 -0.317 0.000 0.896 373 L HN 0.432 nan 8.230 nan 0.000 0.434 374 A N -0.890 122.047 122.820 0.195 0.000 1.850 374 A HA -0.103 4.217 4.320 -0.000 0.000 0.212 374 A C 1.246 179.333 177.584 0.837 0.000 1.208 374 A CA 0.856 53.237 52.037 0.573 0.000 0.609 374 A CB -0.406 19.041 19.000 0.746 0.000 0.860 374 A HN 0.381 nan 8.150 nan 0.000 0.448 375 F N 0.014 120.073 119.950 0.182 0.000 2.772 375 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 375 F C 1.507 177.413 175.800 0.175 0.000 1.136 375 F CA -0.400 57.725 58.000 0.208 0.000 1.322 375 F CB -0.075 39.038 39.000 0.188 0.000 0.967 375 F HN 0.336 nan 8.300 nan 0.000 0.513 376 Q N -1.972 118.052 119.800 0.373 0.000 2.379 376 Q HA 0.060 4.400 4.340 -0.000 0.000 0.184 376 Q C 1.587 177.761 176.000 0.290 0.000 0.663 376 Q CA -0.057 55.927 55.803 0.302 0.000 0.870 376 Q CB 0.261 29.213 28.738 0.358 0.000 1.238 376 Q HN 0.385 nan 8.270 nan 0.000 0.475 377 Y N 1.582 121.964 120.300 0.136 0.000 2.060 377 Y HA -0.309 4.240 4.550 -0.000 0.000 0.276 377 Y C 2.051 177.955 175.900 0.007 0.000 1.127 377 Y CA 0.990 59.126 58.100 0.060 0.000 1.104 377 Y CB 0.090 38.467 38.460 -0.138 0.000 0.983 377 Y HN 0.049 nan 8.280 nan 0.000 0.483 378 I N 1.065 121.554 120.570 -0.135 0.000 2.069 378 I HA -0.283 3.887 4.170 -0.000 0.000 0.237 378 I C -0.618 175.321 176.117 -0.298 0.000 1.053 378 I CA 1.550 62.654 61.300 -0.327 0.000 1.311 378 I CB -2.787 35.067 38.000 -0.244 0.000 1.030 378 I HN 0.233 nan 8.210 nan 0.000 0.398 379 P HA -0.213 nan 4.420 nan 0.000 0.213 379 P C 1.705 178.902 177.300 -0.172 0.000 1.170 379 P CA 1.702 64.591 63.100 -0.351 0.000 0.902 379 P CB -0.067 31.446 31.700 -0.311 0.000 0.789 380 E N -0.002 120.189 120.200 -0.016 0.000 2.068 380 E HA -0.246 4.104 4.350 -0.000 0.000 0.207 380 E C 2.159 178.759 176.600 -0.001 0.000 1.032 380 E CA 1.869 58.310 56.400 0.068 0.000 0.839 380 E CB -0.264 29.584 29.700 0.245 0.000 0.758 380 E HN 0.211 nan 8.360 nan 0.000 0.457 381 K N 0.071 120.458 120.400 -0.022 0.000 2.009 381 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 381 K C 2.270 178.666 176.600 -0.340 0.000 1.049 381 K CA 1.427 57.635 56.287 -0.133 0.000 0.929 381 K CB -0.305 32.062 32.500 -0.221 0.000 0.714 381 K HN 0.218 nan 8.250 nan 0.000 0.440 382 I N 0.714 120.987 120.570 -0.495 0.000 2.045 382 I HA -0.333 3.837 4.170 -0.000 0.000 0.233 382 I C 2.836 178.679 176.117 -0.457 0.000 1.048 382 I CA 1.940 62.816 61.300 -0.708 0.000 1.313 382 I CB -1.036 36.444 38.000 -0.867 0.000 1.043 382 I HN 0.321 nan 8.210 nan 0.000 0.393 383 T N 0.547 114.929 114.554 -0.286 0.000 2.822 383 T HA -0.222 4.127 4.350 -0.000 0.000 0.270 383 T C 1.644 176.271 174.700 -0.121 0.000 1.064 383 T CA 1.973 63.980 62.100 -0.156 0.000 1.131 383 T CB -0.455 68.367 68.868 -0.077 0.000 0.858 383 T HN 0.224 nan 8.240 nan 0.000 0.483 384 N N 0.754 119.375 118.700 -0.131 0.000 2.512 384 N HA 0.013 4.753 4.740 -0.000 0.000 0.183 384 N C 0.719 176.205 175.510 -0.041 0.000 1.073 384 N CA 0.573 53.587 53.050 -0.061 0.000 0.911 384 N CB -0.260 38.211 38.487 -0.027 0.000 0.964 384 N HN 0.423 nan 8.380 nan 0.000 0.447 385 K N 0.544 120.871 120.400 -0.121 0.000 3.167 385 K HA -0.166 4.153 4.320 -0.000 0.000 0.272 385 K C -1.214 175.539 176.600 0.255 0.000 1.137 385 K CA 0.325 56.644 56.287 0.055 0.000 0.800 385 K CB -1.490 31.123 32.500 0.188 0.000 1.253 385 K HN 0.135 nan 8.250 nan 0.000 0.497 386 D N 1.097 121.529 120.400 0.054 0.000 2.428 386 D HA 0.435 5.075 4.640 -0.000 0.000 0.221 386 D C -0.299 176.165 176.300 0.275 0.000 1.123 386 D CA 0.025 54.112 54.000 0.145 0.000 0.869 386 D CB 0.052 40.868 40.800 0.027 0.000 1.032 386 D HN 0.347 nan 8.370 nan 0.000 0.506 387 Y N 0.606 120.895 120.300 -0.018 0.000 3.042 387 Y HA 0.251 4.801 4.550 -0.000 0.000 0.411 387 Y C -1.586 174.302 175.900 -0.020 0.000 1.167 387 Y CA -1.521 56.594 58.100 0.024 0.000 1.206 387 Y CB 0.440 38.935 38.460 0.058 0.000 1.677 387 Y HN 0.091 nan 8.280 nan 0.000 0.465 388 I N 0.663 121.152 120.570 -0.136 0.000 2.689 388 I HA 1.030 5.200 4.170 -0.000 0.000 0.299 388 I C -0.585 175.378 176.117 -0.257 0.000 1.059 388 I CA -0.959 60.109 61.300 -0.388 0.000 1.055 388 I CB 1.892 39.470 38.000 -0.704 0.000 1.243 388 I HN 1.046 nan 8.210 nan 0.000 0.425 389 A N 0.000 122.680 122.820 -0.234 0.000 2.254 389 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 389 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 389 A CB 0.000 18.877 19.000 -0.206 0.000 0.831 389 A HN 0.000 nan 8.150 nan 0.000 0.486