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 1uzh_1_H DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 K N 2.463 122.863 120.400 -0.000 0.000 2.355 8 K HA 0.642 4.962 4.320 0.000 0.000 0.270 8 K C 0.183 176.784 176.600 0.001 0.000 1.003 8 K CA 0.447 56.734 56.287 -0.000 0.000 0.957 8 K CB 0.818 33.318 32.500 -0.001 0.000 0.939 8 K HN 0.363 nan 8.250 nan 0.000 0.482 9 A N 3.140 125.961 122.820 0.002 0.000 2.462 9 A HA 0.426 4.746 4.320 0.000 0.000 0.243 9 A C 0.678 178.265 177.584 0.006 0.000 1.076 9 A CA 0.244 52.284 52.037 0.005 0.000 0.773 9 A CB 0.161 19.164 19.000 0.006 0.000 1.010 9 A HN 0.896 nan 8.150 nan 0.000 0.493 10 G N 0.033 108.838 108.800 0.010 0.000 2.531 10 G HA2 0.539 4.499 3.960 0.000 0.000 0.253 10 G HA3 0.539 4.499 3.960 0.000 0.000 0.253 10 G C 0.509 175.418 174.900 0.015 0.000 1.439 10 G CA -0.090 45.016 45.100 0.010 0.000 1.056 10 G HN 1.624 nan 8.290 nan 0.000 0.555 11 A N -0.533 122.298 122.820 0.018 0.000 2.537 11 A HA 0.528 4.848 4.320 0.000 0.000 0.260 11 A C 0.861 178.473 177.584 0.047 0.000 1.082 11 A CA 0.633 52.685 52.037 0.025 0.000 0.765 11 A CB -0.656 18.357 19.000 0.022 0.000 1.019 11 A HN 1.221 nan 8.150 nan 0.000 0.507 12 G N 0.730 109.562 108.800 0.053 0.000 2.820 12 G HA2 0.529 4.490 3.960 0.000 0.000 0.291 12 G HA3 0.529 4.490 3.960 0.000 0.000 0.291 12 G C -0.605 174.388 174.900 0.154 0.000 1.323 12 G CA -0.739 44.416 45.100 0.092 0.000 1.055 12 G HN 0.718 nan 8.290 nan 0.000 0.520 13 F N 0.973 120.944 119.950 0.036 0.000 2.445 13 F HA 0.513 5.040 4.527 0.000 0.000 0.359 13 F C 0.360 176.176 175.800 0.026 0.000 1.101 13 F CA -0.925 57.106 58.000 0.053 0.000 1.177 13 F CB 0.875 39.934 39.000 0.098 0.000 1.110 13 F HN 0.187 nan 8.300 nan 0.000 0.522 14 K N 6.272 126.412 120.400 -0.432 0.000 2.483 14 K HA 0.661 4.982 4.320 0.000 0.000 0.256 14 K C -0.809 175.372 176.600 -0.699 0.000 0.961 14 K CA -0.719 55.239 56.287 -0.548 0.000 0.873 14 K CB 1.108 33.471 32.500 -0.228 0.000 1.107 14 K HN 0.806 nan 8.250 nan 0.000 0.432 15 A N 2.692 124.973 122.820 -0.899 0.000 2.445 15 A HA 0.632 4.953 4.320 0.000 0.000 0.242 15 A C 0.443 177.892 177.584 -0.225 0.000 1.075 15 A CA 0.824 52.560 52.037 -0.502 0.000 0.777 15 A CB 0.133 18.940 19.000 -0.322 0.000 1.013 15 A HN 1.013 nan 8.150 nan 0.000 0.493 16 G N -0.941 107.779 108.800 -0.135 0.000 2.381 16 G HA2 0.314 4.274 3.960 0.000 0.000 0.672 16 G HA3 0.314 4.274 3.960 0.000 0.000 0.672 16 G C -0.947 173.885 174.900 -0.114 0.000 1.324 16 G CA -0.439 44.599 45.100 -0.103 0.000 0.975 16 G HN 1.411 nan 8.290 nan 0.000 0.593 17 V N 1.697 121.571 119.914 -0.067 0.000 2.498 17 V HA 0.627 4.747 4.120 0.000 0.000 0.279 17 V C 0.728 176.786 176.094 -0.059 0.000 1.048 17 V CA 0.611 62.876 62.300 -0.059 0.000 0.967 17 V CB 1.081 32.937 31.823 0.055 0.000 0.988 17 V HN 1.044 nan 8.190 nan 0.000 0.473 18 K N 2.139 122.484 120.400 -0.091 0.000 2.409 18 K HA 0.629 4.949 4.320 0.000 0.000 0.252 18 K C -1.383 175.152 176.600 -0.109 0.000 1.036 18 K CA -1.091 55.154 56.287 -0.070 0.000 0.871 18 K CB 1.644 34.114 32.500 -0.050 0.000 1.374 18 K HN 0.317 nan 8.250 nan 0.000 0.459 19 D N 0.819 121.186 120.400 -0.053 0.000 2.414 19 D HA 0.055 4.696 4.640 0.000 0.000 0.242 19 D C 0.634 176.940 176.300 0.010 0.000 1.129 19 D CA 0.087 54.070 54.000 -0.029 0.000 0.885 19 D CB 0.255 41.072 40.800 0.028 0.000 1.198 19 D HN 0.440 nan 8.370 nan 0.000 0.437 20 Y N 1.438 121.794 120.300 0.093 0.000 2.207 20 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 20 Y C 2.412 178.431 175.900 0.199 0.000 1.156 20 Y CA 1.367 59.565 58.100 0.163 0.000 1.182 20 Y CB -0.323 38.168 38.460 0.052 0.000 0.979 20 Y HN 0.469 nan 8.280 nan 0.000 0.521 21 R N 0.498 121.159 120.500 0.269 0.000 2.200 21 R HA -0.154 4.186 4.340 0.000 0.000 0.234 21 R C 1.709 178.123 176.300 0.190 0.000 1.127 21 R CA 1.700 57.931 56.100 0.219 0.000 0.989 21 R CB -1.127 29.240 30.300 0.112 0.000 0.869 21 R HN 0.364 nan 8.270 nan 0.000 0.459 22 L N 0.702 122.002 121.223 0.128 0.000 2.191 22 L HA -0.080 4.260 4.340 0.000 0.000 0.212 22 L C 1.472 178.347 176.870 0.009 0.000 1.103 22 L CA 1.464 56.342 54.840 0.063 0.000 0.769 22 L CB -0.183 41.896 42.059 0.034 0.000 0.908 22 L HN 0.329 nan 8.230 nan 0.000 0.438 23 T N -3.271 111.275 114.554 -0.012 0.000 2.987 23 T HA 0.062 4.412 4.350 0.000 0.000 0.248 23 T C 0.932 175.390 174.700 -0.404 0.000 0.997 23 T CA 0.177 62.115 62.100 -0.270 0.000 1.013 23 T CB 0.205 68.795 68.868 -0.462 0.000 1.077 23 T HN 0.111 nan 8.240 nan 0.000 0.483 24 Y N -0.276 120.064 120.300 0.067 0.000 2.481 24 Y HA 0.424 4.974 4.550 0.000 0.000 0.247 24 Y C -0.043 175.909 175.900 0.087 0.000 1.151 24 Y CA -1.191 56.932 58.100 0.039 0.000 1.238 24 Y CB 0.476 38.955 38.460 0.031 0.000 1.179 24 Y HN 0.169 nan 8.280 nan 0.000 0.524 25 Y N 2.169 122.516 120.300 0.078 0.000 2.417 25 Y HA 0.434 4.984 4.550 0.000 0.000 0.336 25 Y C -0.071 175.849 175.900 0.034 0.000 0.961 25 Y CA -1.524 56.604 58.100 0.047 0.000 1.215 25 Y CB 0.700 39.182 38.460 0.036 0.000 1.120 25 Y HN 0.035 nan 8.280 nan 0.000 0.499 26 T N 5.573 119.943 114.554 -0.307 0.000 3.317 26 T HA 0.272 4.622 4.350 0.000 0.000 0.361 26 T C -2.334 172.216 174.700 -0.249 0.000 1.499 26 T CA -1.789 60.159 62.100 -0.253 0.000 1.529 26 T CB 1.059 69.862 68.868 -0.109 0.000 0.997 26 T HN 0.459 nan 8.240 nan 0.000 0.624 27 P HA 0.029 nan 4.420 nan 0.000 0.228 27 P C 0.227 177.492 177.300 -0.059 0.000 1.151 27 P CA 0.749 63.669 63.100 -0.300 0.000 0.770 27 P CB 0.255 31.718 31.700 -0.394 0.000 0.786 28 D N -2.027 118.348 120.400 -0.041 0.000 2.369 28 D HA -0.001 4.639 4.640 0.000 0.000 0.211 28 D C 0.444 176.767 176.300 0.038 0.000 1.077 28 D CA -0.333 53.667 54.000 0.000 0.000 0.842 28 D CB -0.462 40.329 40.800 -0.016 0.000 0.947 28 D HN 0.175 nan 8.370 nan 0.000 0.509 29 Y N 2.103 122.372 120.300 -0.052 0.000 2.620 29 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 29 Y C -0.101 175.740 175.900 -0.098 0.000 1.186 29 Y CA -0.186 57.873 58.100 -0.069 0.000 1.467 29 Y CB 0.524 38.948 38.460 -0.060 0.000 1.262 29 Y HN -0.330 nan 8.280 nan 0.000 0.550 30 V N 8.721 128.203 119.914 -0.720 0.000 2.348 30 V HA 0.181 4.301 4.120 0.000 0.000 0.270 30 V C -0.128 175.303 176.094 -1.106 0.000 1.037 30 V CA -0.750 61.153 62.300 -0.662 0.000 0.872 30 V CB 0.544 32.140 31.823 -0.378 0.000 1.002 30 V HN 0.740 nan 8.190 nan 0.000 0.464 31 V N 4.417 123.824 119.914 -0.846 0.000 2.763 31 V HA 0.345 4.465 4.120 0.000 0.000 0.306 31 V C 0.448 176.301 176.094 -0.401 0.000 1.059 31 V CA -0.353 61.545 62.300 -0.670 0.000 1.138 31 V CB 0.153 31.660 31.823 -0.527 0.000 0.940 31 V HN 0.852 nan 8.190 nan 0.000 0.489 32 R N 2.879 123.240 120.500 -0.231 0.000 2.532 32 R HA 0.351 4.692 4.340 0.000 0.000 0.272 32 R C 0.461 176.709 176.300 -0.086 0.000 1.032 32 R CA -0.527 55.498 56.100 -0.126 0.000 1.089 32 R CB 0.688 30.963 30.300 -0.042 0.000 1.098 32 R HN 0.779 nan 8.270 nan 0.000 0.526 33 D N 0.372 120.734 120.400 -0.064 0.000 2.348 33 D HA -0.094 4.546 4.640 0.000 0.000 0.216 33 D C 1.313 177.596 176.300 -0.029 0.000 0.970 33 D CA 1.386 55.358 54.000 -0.047 0.000 0.889 33 D CB 0.172 40.955 40.800 -0.030 0.000 0.912 33 D HN 0.633 nan 8.370 nan 0.000 0.524 34 T N -2.495 112.052 114.554 -0.012 0.000 3.086 34 T HA 0.040 4.391 4.350 0.000 0.000 0.250 34 T C 0.489 175.198 174.700 0.014 0.000 1.074 34 T CA -0.523 61.584 62.100 0.012 0.000 0.988 34 T CB 0.380 69.270 68.868 0.035 0.000 0.988 34 T HN -0.241 nan 8.240 nan 0.000 0.530 35 D N 1.752 122.156 120.400 0.006 0.000 2.414 35 D HA 0.313 4.953 4.640 0.000 0.000 0.242 35 D C -0.145 176.144 176.300 -0.020 0.000 1.129 35 D CA -0.393 53.630 54.000 0.039 0.000 0.885 35 D CB 0.669 41.499 40.800 0.050 0.000 1.198 35 D HN 0.187 nan 8.370 nan 0.000 0.437 36 I N 2.082 122.665 120.570 0.020 0.000 2.371 36 I HA 0.128 4.298 4.170 0.000 0.000 0.290 36 I C 0.086 176.235 176.117 0.055 0.000 1.028 36 I CA -0.097 61.147 61.300 -0.094 0.000 1.345 36 I CB 0.492 38.279 38.000 -0.355 0.000 1.407 36 I HN 0.056 nan 8.210 nan 0.000 0.501 37 L N 6.122 127.247 121.223 -0.163 0.000 2.334 37 L HA 0.885 5.225 4.340 0.000 0.000 0.276 37 L C -0.067 176.700 176.870 -0.171 0.000 1.014 37 L CA -0.774 53.969 54.840 -0.162 0.000 0.815 37 L CB 1.554 43.272 42.059 -0.569 0.000 1.268 37 L HN 0.659 nan 8.230 nan 0.000 0.428 38 A N 1.970 124.911 122.820 0.202 0.000 2.401 38 A HA 0.898 5.218 4.320 0.000 0.000 0.310 38 A C -0.784 176.937 177.584 0.229 0.000 1.075 38 A CA -0.561 51.556 52.037 0.134 0.000 0.746 38 A CB 1.802 20.815 19.000 0.020 0.000 1.277 38 A HN 0.758 nan 8.150 nan 0.000 0.425 39 A N 1.512 124.314 122.820 -0.031 0.000 2.285 39 A HA 0.717 5.038 4.320 0.000 0.000 0.310 39 A C -1.210 176.049 177.584 -0.543 0.000 1.266 39 A CA -0.290 51.503 52.037 -0.406 0.000 0.832 39 A CB -0.089 18.494 19.000 -0.695 0.000 1.163 39 A HN 0.615 nan 8.150 nan 0.000 0.499 40 F N 1.579 121.345 119.950 -0.306 0.000 2.415 40 F HA 0.461 4.988 4.527 0.000 0.000 0.348 40 F C 0.991 176.648 175.800 -0.238 0.000 1.119 40 F CA -0.303 57.551 58.000 -0.243 0.000 1.069 40 F CB 1.576 40.444 39.000 -0.220 0.000 1.124 40 F HN 0.607 nan 8.300 nan 0.000 0.472 41 R N 5.815 126.305 120.500 -0.016 0.000 2.220 41 R HA 0.405 4.745 4.340 0.000 0.000 0.340 41 R C -0.845 175.473 176.300 0.029 0.000 1.076 41 R CA -0.276 55.825 56.100 0.001 0.000 0.920 41 R CB 0.471 30.772 30.300 0.001 0.000 1.062 41 R HN 0.867 nan 8.270 nan 0.000 0.469 42 M N 3.946 123.572 119.600 0.043 0.000 2.311 42 M HA 0.315 4.796 4.480 0.000 0.000 0.325 42 M C -1.374 174.981 176.300 0.092 0.000 1.061 42 M CA -0.241 55.071 55.300 0.020 0.000 0.957 42 M CB 2.275 34.856 32.600 -0.031 0.000 1.646 42 M HN 0.408 nan 8.290 nan 0.000 0.434 43 T N 6.240 120.833 114.554 0.064 0.000 2.963 43 T HA 0.486 4.836 4.350 0.000 0.000 0.343 43 T C -2.662 172.079 174.700 0.068 0.000 1.146 43 T CA -1.108 61.045 62.100 0.089 0.000 1.016 43 T CB 0.851 69.761 68.868 0.070 0.000 1.046 43 T HN 0.469 nan 8.240 nan 0.000 0.496 44 P HA 0.185 nan 4.420 nan 0.000 0.274 44 P C 0.067 177.394 177.300 0.044 0.000 1.231 44 P CA -0.677 62.445 63.100 0.036 0.000 0.790 44 P CB 0.588 32.295 31.700 0.011 0.000 0.951 45 Q N 1.965 121.782 119.800 0.029 0.000 2.421 45 Q HA 0.155 4.495 4.340 0.000 0.000 0.255 45 Q C -1.991 174.026 176.000 0.028 0.000 1.013 45 Q CA -1.339 54.482 55.803 0.029 0.000 0.895 45 Q CB -0.718 28.036 28.738 0.027 0.000 1.271 45 Q HN 0.324 nan 8.270 nan 0.000 0.460 46 P HA -0.052 nan 4.420 nan 0.000 0.262 46 P C 0.554 177.865 177.300 0.018 0.000 1.182 46 P CA 1.197 64.312 63.100 0.025 0.000 0.761 46 P CB 0.217 31.929 31.700 0.021 0.000 0.795 47 G N 1.447 110.256 108.800 0.015 0.000 2.195 47 G HA2 -0.212 3.749 3.960 0.000 0.000 0.246 47 G HA3 -0.212 3.749 3.960 0.000 0.000 0.246 47 G C -0.020 174.881 174.900 0.001 0.000 0.984 47 G CA -0.122 44.983 45.100 0.009 0.000 0.633 47 G HN 0.530 nan 8.290 nan 0.000 0.525 48 V N 2.933 122.846 119.914 -0.002 0.000 2.348 48 V HA 0.436 4.556 4.120 0.000 0.000 0.270 48 V C -1.608 174.450 176.094 -0.060 0.000 1.037 48 V CA -1.527 60.762 62.300 -0.018 0.000 0.872 48 V CB 1.231 33.050 31.823 -0.008 0.000 1.002 48 V HN 0.143 nan 8.190 nan 0.000 0.464 49 P HA 0.127 nan 4.420 nan 0.000 0.265 49 P C -1.823 175.333 177.300 -0.241 0.000 1.193 49 P CA -1.185 61.830 63.100 -0.142 0.000 0.765 49 P CB 0.219 31.844 31.700 -0.124 0.000 0.823 50 P HA -0.208 nan 4.420 nan 0.000 0.216 50 P C 0.990 178.012 177.300 -0.464 0.000 1.150 50 P CA 1.606 64.360 63.100 -0.578 0.000 0.843 50 P CB 0.175 31.210 31.700 -1.109 0.000 0.787 51 E N -0.211 119.697 120.200 -0.488 0.000 2.110 51 E HA -0.192 4.158 4.350 0.000 0.000 0.193 51 E C 2.105 178.460 176.600 -0.408 0.000 0.988 51 E CA 1.150 57.141 56.400 -0.682 0.000 0.804 51 E CB -0.623 28.555 29.700 -0.869 0.000 0.745 51 E HN 0.275 nan 8.360 nan 0.000 0.458 52 E N -0.031 120.023 120.200 -0.243 0.000 2.072 52 E HA -0.119 4.231 4.350 0.000 0.000 0.190 52 E C 1.880 178.410 176.600 -0.116 0.000 0.982 52 E CA 0.886 57.229 56.400 -0.095 0.000 0.803 52 E CB -0.561 29.121 29.700 -0.029 0.000 0.755 52 E HN 0.280 nan 8.360 nan 0.000 0.453 53 C N -0.202 118.991 119.300 -0.177 0.000 2.413 53 C HA -0.022 4.438 4.460 0.000 0.000 0.276 53 C C 2.689 177.507 174.990 -0.286 0.000 1.236 53 C CA 1.536 60.427 59.018 -0.212 0.000 1.735 53 C CB -1.401 26.223 27.740 -0.194 0.000 2.031 53 C HN 0.657 nan 8.230 nan 0.000 0.474 54 G N -0.338 108.304 108.800 -0.264 0.000 2.422 54 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 54 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 54 G C 1.932 176.707 174.900 -0.209 0.000 1.146 54 G CA 1.074 46.034 45.100 -0.233 0.000 0.769 54 G HN 0.720 nan 8.290 nan 0.000 0.547 55 A N 1.166 123.901 122.820 -0.142 0.000 1.902 55 A HA 0.294 4.614 4.320 0.000 0.000 0.217 55 A C 2.815 180.197 177.584 -0.336 0.000 1.181 55 A CA 2.177 54.184 52.037 -0.050 0.000 0.623 55 A CB -0.765 18.311 19.000 0.127 0.000 0.818 55 A HN 0.749 nan 8.150 nan 0.000 0.443 56 A N -0.510 121.986 122.820 -0.540 0.000 1.902 56 A HA -0.010 4.310 4.320 0.000 0.000 0.217 56 A C 2.235 179.196 177.584 -1.038 0.000 1.181 56 A CA 1.801 53.128 52.037 -1.184 0.000 0.623 56 A CB -0.977 17.468 19.000 -0.925 0.000 0.818 56 A HN 0.382 nan 8.150 nan 0.000 0.443 57 V N -0.100 119.358 119.914 -0.760 0.000 2.287 57 V HA -0.278 3.842 4.120 0.000 0.000 0.248 57 V C 3.076 178.832 176.094 -0.562 0.000 1.053 57 V CA 2.072 63.930 62.300 -0.738 0.000 1.027 57 V CB -1.282 30.050 31.823 -0.818 0.000 0.646 57 V HN 0.628 nan 8.190 nan 0.000 0.447 58 A N -0.138 122.421 122.820 -0.436 0.000 1.902 58 A HA -0.131 4.189 4.320 0.000 0.000 0.217 58 A C 2.426 179.772 177.584 -0.396 0.000 1.181 58 A CA 2.231 54.089 52.037 -0.297 0.000 0.623 58 A CB -0.835 18.075 19.000 -0.150 0.000 0.818 58 A HN 0.580 nan 8.150 nan 0.000 0.443 59 A N -0.459 121.904 122.820 -0.761 0.000 1.858 59 A HA -0.140 4.180 4.320 0.000 0.000 0.216 59 A C 1.839 179.061 177.584 -0.604 0.000 1.190 59 A CA 1.554 52.856 52.037 -1.225 0.000 0.617 59 A CB -0.400 17.743 19.000 -1.429 0.000 0.827 59 A HN 0.499 nan 8.150 nan 0.000 0.443 60 E N 0.215 120.082 120.200 -0.555 0.000 2.489 60 E HA -0.004 4.346 4.350 0.000 0.000 0.193 60 E C 1.115 177.621 176.600 -0.156 0.000 1.057 60 E CA 0.757 56.971 56.400 -0.310 0.000 0.866 60 E CB 0.009 29.452 29.700 -0.427 0.000 0.916 60 E HN 0.706 nan 8.360 nan 0.000 0.500 61 S N -0.963 114.660 115.700 -0.129 0.000 2.593 61 S HA 0.138 4.609 4.470 0.000 0.000 0.236 61 S C 1.321 175.999 174.600 0.130 0.000 0.991 61 S CA 0.172 58.399 58.200 0.046 0.000 0.963 61 S CB 0.360 63.656 63.200 0.159 0.000 0.865 61 S HN 0.135 nan 8.310 nan 0.000 0.488 62 S N 1.497 117.224 115.700 0.046 0.000 4.207 62 S HA 0.174 4.644 4.470 0.000 0.000 0.177 62 S C 1.310 175.925 174.600 0.024 0.000 0.981 62 S CA 0.609 58.855 58.200 0.078 0.000 1.097 62 S CB -0.223 63.071 63.200 0.158 0.000 1.525 62 S HN 0.524 nan 8.310 nan 0.000 0.686 63 T N -0.974 113.609 114.554 0.048 0.000 2.986 63 T HA 0.494 4.844 4.350 0.000 0.000 0.264 63 T C 0.718 175.466 174.700 0.080 0.000 0.964 63 T CA 0.337 62.482 62.100 0.075 0.000 0.895 63 T CB 0.281 69.249 68.868 0.166 0.000 1.163 63 T HN 0.732 nan 8.240 nan 0.000 0.517 64 G N 0.293 109.099 108.800 0.010 0.000 2.417 64 G HA2 0.574 4.534 3.960 0.000 0.000 0.334 64 G HA3 0.574 4.534 3.960 0.000 0.000 0.334 64 G C -0.867 174.086 174.900 0.088 0.000 1.150 64 G CA -0.318 44.817 45.100 0.058 0.000 0.923 64 G HN 0.243 nan 8.290 nan 0.000 0.485 65 T N -0.690 113.950 114.554 0.143 0.000 2.676 65 T HA 0.429 4.779 4.350 0.000 0.000 0.269 65 T C 0.741 175.581 174.700 0.233 0.000 0.952 65 T CA -0.520 61.713 62.100 0.222 0.000 1.040 65 T CB 0.777 69.733 68.868 0.147 0.000 1.352 65 T HN 0.676 nan 8.240 nan 0.000 0.554 66 W N 0.758 122.158 121.300 0.166 0.000 2.800 66 W HA 0.300 4.960 4.660 0.000 0.000 0.249 66 W C 0.302 176.796 176.519 -0.041 0.000 1.294 66 W CA 0.413 57.810 57.345 0.086 0.000 1.402 66 W CB -1.034 28.496 29.460 0.117 0.000 1.126 66 W HN 0.549 nan 8.180 nan 0.000 0.652 67 T N 0.602 114.719 114.554 -0.728 0.000 2.864 67 T HA 0.333 4.683 4.350 0.000 0.000 0.299 67 T C -0.525 173.946 174.700 -0.382 0.000 1.166 67 T CA -0.308 61.379 62.100 -0.688 0.000 1.007 67 T CB 1.850 69.937 68.868 -1.302 0.000 1.219 67 T HN -0.226 nan 8.240 nan 0.000 0.506 68 T N 2.408 116.845 114.554 -0.194 0.000 2.851 68 T HA 0.494 4.844 4.350 0.000 0.000 0.298 68 T C 0.117 174.876 174.700 0.099 0.000 0.977 68 T CA -0.356 61.737 62.100 -0.012 0.000 1.126 68 T CB 0.283 69.181 68.868 0.050 0.000 0.916 68 T HN 0.686 nan 8.240 nan 0.000 0.529 69 V N 2.985 122.927 119.914 0.045 0.000 2.581 69 V HA 0.490 4.611 4.120 0.000 0.000 0.303 69 V C 1.153 177.129 176.094 -0.197 0.000 1.041 69 V CA -1.151 61.098 62.300 -0.084 0.000 0.907 69 V CB 1.360 33.041 31.823 -0.237 0.000 0.994 69 V HN 1.061 nan 8.190 nan 0.000 0.442 70 W N 2.467 123.365 121.300 -0.669 0.000 2.465 70 W HA -0.088 4.572 4.660 0.000 0.000 0.268 70 W C 1.412 177.702 176.519 -0.382 0.000 1.242 70 W CA 1.355 58.129 57.345 -0.951 0.000 1.248 70 W CB -1.575 26.942 29.460 -1.573 0.000 1.118 70 W HN 0.751 nan 8.180 nan 0.000 0.587 71 T N -0.922 113.021 114.554 -1.018 0.000 2.962 71 T HA -0.209 4.141 4.350 0.000 0.000 0.270 71 T C 1.151 175.638 174.700 -0.355 0.000 1.088 71 T CA 1.518 63.066 62.100 -0.921 0.000 1.127 71 T CB -0.645 67.592 68.868 -1.052 0.000 0.883 71 T HN -0.075 nan 8.240 nan 0.000 0.493 72 D N 2.164 122.429 120.400 -0.225 0.000 2.191 72 D HA -0.102 4.538 4.640 0.000 0.000 0.195 72 D C 2.314 178.599 176.300 -0.024 0.000 1.003 72 D CA 1.575 55.527 54.000 -0.081 0.000 0.867 72 D CB -0.959 39.828 40.800 -0.020 0.000 0.926 72 D HN 0.612 nan 8.370 nan 0.000 0.450 73 G N 0.173 108.979 108.800 0.010 0.000 2.471 73 G HA2 -0.146 3.814 3.960 0.000 0.000 0.219 73 G HA3 -0.146 3.814 3.960 0.000 0.000 0.219 73 G C 1.682 176.615 174.900 0.055 0.000 1.125 73 G CA 0.054 45.190 45.100 0.061 0.000 0.775 73 G HN 0.283 nan 8.290 nan 0.000 0.548 74 L N -0.228 121.014 121.223 0.031 0.000 2.313 74 L HA 0.130 4.470 4.340 0.000 0.000 0.214 74 L C 1.888 178.772 176.870 0.024 0.000 1.119 74 L CA 0.631 55.491 54.840 0.034 0.000 0.809 74 L CB -0.093 41.970 42.059 0.007 0.000 0.933 74 L HN 0.257 nan 8.230 nan 0.000 0.449 75 T N -2.491 112.075 114.554 0.021 0.000 2.678 75 T HA 0.286 4.637 4.350 0.000 0.000 0.260 75 T C -0.337 174.416 174.700 0.088 0.000 0.932 75 T CA -0.442 61.699 62.100 0.069 0.000 1.043 75 T CB 1.830 70.732 68.868 0.057 0.000 1.413 75 T HN -0.092 nan 8.240 nan 0.000 0.568 76 S N 1.372 117.163 115.700 0.153 0.000 2.653 76 S HA 0.368 4.839 4.470 0.000 0.000 0.272 76 S C 0.791 175.443 174.600 0.087 0.000 1.221 76 S CA -0.697 57.544 58.200 0.069 0.000 1.149 76 S CB 0.391 63.587 63.200 -0.007 0.000 1.029 76 S HN 0.560 nan 8.310 nan 0.000 0.481 77 L N 4.058 125.314 121.223 0.055 0.000 2.079 77 L HA -0.017 4.324 4.340 0.000 0.000 0.210 77 L C 1.819 178.667 176.870 -0.036 0.000 1.081 77 L CA 1.946 56.808 54.840 0.037 0.000 0.752 77 L CB -0.530 41.516 42.059 -0.021 0.000 0.896 77 L HN 0.618 nan 8.230 nan 0.000 0.433 78 D N -0.968 119.386 120.400 -0.078 0.000 2.133 78 D HA -0.247 4.393 4.640 0.000 0.000 0.195 78 D C 2.320 178.530 176.300 -0.151 0.000 0.997 78 D CA 1.167 55.098 54.000 -0.116 0.000 0.840 78 D CB -0.116 40.629 40.800 -0.092 0.000 0.947 78 D HN 0.303 nan 8.370 nan 0.000 0.452 79 R N -0.891 119.481 120.500 -0.213 0.000 2.092 79 R HA -0.126 4.214 4.340 0.000 0.000 0.231 79 R C 1.479 177.504 176.300 -0.458 0.000 1.119 79 R CA 1.092 56.950 56.100 -0.404 0.000 0.970 79 R CB 0.024 29.937 30.300 -0.646 0.000 0.864 79 R HN 0.250 nan 8.270 nan 0.000 0.440 80 Y N 0.423 120.701 120.300 -0.037 0.000 2.535 80 Y HA 0.137 4.687 4.550 0.000 0.000 0.266 80 Y C 0.226 176.116 175.900 -0.016 0.000 1.088 80 Y CA -0.207 57.876 58.100 -0.028 0.000 1.285 80 Y CB 0.168 38.611 38.460 -0.029 0.000 1.166 80 Y HN -0.064 nan 8.280 nan 0.000 0.525 81 K N 1.300 121.758 120.400 0.097 0.000 2.436 81 K HA 0.293 4.614 4.320 0.000 0.000 0.275 81 K C 0.599 177.230 176.600 0.051 0.000 0.999 81 K CA 0.129 56.489 56.287 0.123 0.000 0.980 81 K CB 0.553 33.063 32.500 0.017 0.000 0.919 81 K HN 0.142 nan 8.250 nan 0.000 0.484 82 G N 2.516 111.375 108.800 0.098 0.000 2.483 82 G HA2 0.204 4.164 3.960 0.000 0.000 0.248 82 G HA3 0.204 4.164 3.960 0.000 0.000 0.248 82 G C -0.774 174.091 174.900 -0.058 0.000 1.248 82 G CA -0.869 44.165 45.100 -0.111 0.000 0.838 82 G HN 0.646 nan 8.290 nan 0.000 0.566 83 R N 0.584 120.979 120.500 -0.174 0.000 2.483 83 R HA 0.274 4.614 4.340 0.000 0.000 0.303 83 R C -0.983 175.355 176.300 0.063 0.000 0.987 83 R CA -0.643 55.405 56.100 -0.088 0.000 0.881 83 R CB 1.751 31.849 30.300 -0.336 0.000 1.177 83 R HN 0.524 nan 8.270 nan 0.000 0.451 84 C N 5.242 124.604 119.300 0.104 0.000 2.540 84 C HA 0.212 4.672 4.460 0.000 0.000 0.377 84 C C 1.024 176.130 174.990 0.193 0.000 1.274 84 C CA -0.435 58.673 59.018 0.150 0.000 1.718 84 C CB -1.155 26.688 27.740 0.171 0.000 2.391 84 C HN 0.984 nan 8.230 nan 0.000 0.565 85 Y N 2.069 122.461 120.300 0.153 0.000 2.467 85 Y HA 0.536 5.086 4.550 0.000 0.000 0.250 85 Y C 0.189 176.162 175.900 0.122 0.000 1.155 85 Y CA -0.449 57.715 58.100 0.106 0.000 1.249 85 Y CB -0.019 38.565 38.460 0.206 0.000 1.146 85 Y HN 0.541 nan 8.280 nan 0.000 0.524 86 D N 0.428 120.762 120.400 -0.109 0.000 2.787 86 D HA 0.435 5.076 4.640 0.000 0.000 0.215 86 D C -1.721 174.689 176.300 0.184 0.000 1.246 86 D CA -0.366 53.647 54.000 0.021 0.000 0.798 86 D CB 1.651 42.366 40.800 -0.141 0.000 1.649 86 D HN 0.176 nan 8.370 nan 0.000 0.507 87 I N 2.607 123.312 120.570 0.226 0.000 2.512 87 I HA 0.319 4.490 4.170 0.000 0.000 0.287 87 I C -0.616 175.639 176.117 0.229 0.000 1.069 87 I CA -0.704 60.723 61.300 0.212 0.000 1.056 87 I CB 1.974 40.031 38.000 0.096 0.000 1.229 87 I HN 0.235 nan 8.210 nan 0.000 0.429 88 E N 7.442 127.807 120.200 0.274 0.000 2.199 88 E HA 0.502 4.852 4.350 0.000 0.000 0.269 88 E C -2.717 174.022 176.600 0.231 0.000 0.899 88 E CA -2.239 54.300 56.400 0.231 0.000 0.772 88 E CB 1.542 31.369 29.700 0.213 0.000 1.155 88 E HN 0.208 nan 8.360 nan 0.000 0.408 89 P HA -0.019 nan 4.420 nan 0.000 0.269 89 P C -0.313 176.964 177.300 -0.039 0.000 1.215 89 P CA -0.327 62.777 63.100 0.006 0.000 0.780 89 P CB 0.749 32.451 31.700 0.002 0.000 0.898 90 V N 4.815 124.649 119.914 -0.134 0.000 2.432 90 V HA 0.197 4.317 4.120 0.000 0.000 0.275 90 V C -1.943 174.110 176.094 -0.069 0.000 1.043 90 V CA -1.786 60.472 62.300 -0.069 0.000 0.925 90 V CB 0.587 32.369 31.823 -0.068 0.000 0.985 90 V HN 0.529 nan 8.190 nan 0.000 0.466 91 P HA 0.218 nan 4.420 nan 0.000 0.263 91 P C 0.906 178.188 177.300 -0.031 0.000 1.195 91 P CA 1.164 64.246 63.100 -0.030 0.000 0.762 91 P CB 0.479 32.167 31.700 -0.019 0.000 0.799 92 G N 1.468 110.248 108.800 -0.032 0.000 2.175 92 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 92 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 92 G C -0.156 174.723 174.900 -0.035 0.000 0.982 92 G CA -0.362 44.723 45.100 -0.025 0.000 0.641 92 G HN 0.532 nan 8.290 nan 0.000 0.527 93 E N 0.217 120.379 120.200 -0.062 0.000 2.234 93 E HA 0.381 4.731 4.350 0.000 0.000 0.266 93 E C -0.221 176.305 176.600 -0.124 0.000 0.877 93 E CA -0.775 55.575 56.400 -0.085 0.000 0.758 93 E CB 1.560 31.200 29.700 -0.101 0.000 1.170 93 E HN 0.129 nan 8.360 nan 0.000 0.415 94 D N 0.815 121.158 120.400 -0.095 0.000 2.305 94 D HA -0.051 4.590 4.640 0.000 0.000 0.206 94 D C 0.595 176.819 176.300 -0.126 0.000 0.974 94 D CA 0.692 54.638 54.000 -0.089 0.000 0.871 94 D CB 0.454 41.234 40.800 -0.034 0.000 0.947 94 D HN 0.236 nan 8.370 nan 0.000 0.516 95 N N 0.183 118.799 118.700 -0.140 0.000 2.377 95 N HA 0.045 4.785 4.740 0.000 0.000 0.259 95 N C -0.988 174.436 175.510 -0.144 0.000 1.332 95 N CA -0.014 52.982 53.050 -0.089 0.000 0.877 95 N CB 0.671 39.173 38.487 0.026 0.000 1.299 95 N HN -0.058 nan 8.380 nan 0.000 0.501 96 Q N 0.222 119.807 119.800 -0.359 0.000 2.353 96 Q HA 0.413 4.753 4.340 0.000 0.000 0.268 96 Q C -1.453 174.235 176.000 -0.519 0.000 1.045 96 Q CA -0.679 54.974 55.803 -0.249 0.000 0.811 96 Q CB 1.931 30.597 28.738 -0.119 0.000 1.305 96 Q HN 0.215 nan 8.270 nan 0.000 0.447 97 Y N 0.993 121.290 120.300 -0.005 0.000 2.524 97 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 97 Y C -0.374 175.514 175.900 -0.021 0.000 1.005 97 Y CA -1.135 56.962 58.100 -0.005 0.000 1.025 97 Y CB 1.363 39.812 38.460 -0.018 0.000 1.275 97 Y HN 0.418 nan 8.280 nan 0.000 0.460 98 I N 2.807 123.453 120.570 0.127 0.000 2.301 98 I HA 0.420 4.590 4.170 0.000 0.000 0.292 98 I C 0.197 176.274 176.117 -0.067 0.000 1.046 98 I CA -0.670 60.609 61.300 -0.035 0.000 1.282 98 I CB 0.273 38.227 38.000 -0.076 0.000 1.409 98 I HN 0.699 nan 8.210 nan 0.000 0.484 99 A N 7.549 130.311 122.820 -0.096 0.000 2.276 99 A HA 0.615 4.935 4.320 0.000 0.000 0.316 99 A C -1.143 176.365 177.584 -0.127 0.000 1.229 99 A CA -0.366 51.645 52.037 -0.044 0.000 0.851 99 A CB 0.265 19.247 19.000 -0.030 0.000 1.165 99 A HN 0.536 nan 8.150 nan 0.000 0.513 100 Y N 1.649 121.910 120.300 -0.064 0.000 2.328 100 Y HA 0.481 5.032 4.550 0.000 0.000 0.337 100 Y C 0.097 175.880 175.900 -0.195 0.000 1.008 100 Y CA -0.344 57.661 58.100 -0.158 0.000 1.129 100 Y CB 1.843 39.981 38.460 -0.537 0.000 1.185 100 Y HN 0.393 nan 8.280 nan 0.000 0.476 101 V N 3.113 123.190 119.914 0.271 0.000 2.540 101 V HA 0.789 4.909 4.120 0.000 0.000 0.302 101 V C -0.372 175.891 176.094 0.282 0.000 1.035 101 V CA -1.055 61.370 62.300 0.210 0.000 0.873 101 V CB 1.627 33.501 31.823 0.084 0.000 0.992 101 V HN 0.842 nan 8.190 nan 0.000 0.428 102 A N 4.324 127.260 122.820 0.193 0.000 2.288 102 A HA 0.883 5.203 4.320 0.000 0.000 0.320 102 A C -1.278 176.221 177.584 -0.142 0.000 1.217 102 A CA -0.333 51.767 52.037 0.105 0.000 0.840 102 A CB 0.572 19.644 19.000 0.121 0.000 1.179 102 A HN 0.728 nan 8.150 nan 0.000 0.504 106 D N 1.751 122.242 120.400 0.152 0.000 2.311 106 D HA -0.049 4.591 4.640 0.000 0.000 0.212 106 D C 2.044 178.382 176.300 0.063 0.000 0.972 106 D CA 1.233 55.322 54.000 0.149 0.000 0.887 106 D CB 0.005 40.953 40.800 0.245 0.000 0.915 106 D HN 0.435 nan 8.370 nan 0.000 0.497 107 L N -0.809 120.365 121.223 -0.081 0.000 2.376 107 L HA -0.019 4.321 4.340 0.000 0.000 0.219 107 L C 0.211 176.725 176.870 -0.593 0.000 1.133 107 L CA 0.414 55.000 54.840 -0.423 0.000 0.816 107 L CB -0.175 41.459 42.059 -0.708 0.000 0.933 107 L HN -0.094 nan 8.230 nan 0.000 0.449 108 F N -0.313 119.600 119.950 -0.061 0.000 2.469 108 F HA 0.298 4.825 4.527 0.000 0.000 0.332 108 F C 0.657 176.496 175.800 0.064 0.000 1.103 108 F CA -1.126 56.834 58.000 -0.066 0.000 0.979 108 F CB 1.006 39.786 39.000 -0.366 0.000 1.137 108 F HN -0.177 nan 8.300 nan 0.000 0.463 109 E N 1.972 122.334 120.200 0.269 0.000 2.344 109 E HA 0.085 4.435 4.350 0.000 0.000 0.270 109 E C -0.725 176.018 176.600 0.238 0.000 1.021 109 E CA -0.513 56.000 56.400 0.189 0.000 0.887 109 E CB 0.542 30.306 29.700 0.107 0.000 0.997 109 E HN 0.507 nan 8.360 nan 0.000 0.429 110 E N 2.554 122.824 120.200 0.117 0.000 2.480 110 E HA 0.151 4.502 4.350 0.000 0.000 0.258 110 E C 0.859 177.212 176.600 -0.411 0.000 0.984 110 E CA 1.332 57.687 56.400 -0.076 0.000 0.930 110 E CB 0.548 30.208 29.700 -0.066 0.000 0.936 110 E HN 0.806 nan 8.360 nan 0.000 0.466 111 G N 2.682 110.796 108.800 -1.144 0.000 2.162 111 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 111 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 111 G C 0.339 174.761 174.900 -0.796 0.000 0.976 111 G CA 0.420 44.598 45.100 -1.537 0.000 0.655 111 G HN 0.547 nan 8.290 nan 0.000 0.533 112 S N -0.387 115.110 115.700 -0.339 0.000 2.601 112 S HA 0.546 5.016 4.470 0.000 0.000 0.312 112 S C 1.514 176.284 174.600 0.284 0.000 1.107 112 S CA 0.104 58.346 58.200 0.071 0.000 1.129 112 S CB 1.276 64.518 63.200 0.070 0.000 0.982 112 S HN 0.542 nan 8.310 nan 0.000 0.469 113 V N 4.869 124.928 119.914 0.242 0.000 2.343 113 V HA -0.132 3.988 4.120 0.000 0.000 0.247 113 V C 2.597 178.579 176.094 -0.188 0.000 1.051 113 V CA 2.459 64.704 62.300 -0.092 0.000 1.036 113 V CB -1.053 30.438 31.823 -0.553 0.000 0.654 113 V HN 0.845 nan 8.190 nan 0.000 0.451 114 T N 0.188 114.688 114.554 -0.090 0.000 2.624 114 T HA -0.300 4.050 4.350 0.000 0.000 0.268 114 T C 1.926 176.700 174.700 0.124 0.000 1.041 114 T CA 2.125 64.246 62.100 0.033 0.000 1.159 114 T CB -0.544 68.385 68.868 0.102 0.000 0.863 114 T HN 0.576 nan 8.240 nan 0.000 0.434 115 N N 0.495 119.287 118.700 0.154 0.000 2.120 115 N HA -0.101 4.639 4.740 0.000 0.000 0.188 115 N C 2.118 177.794 175.510 0.277 0.000 1.024 115 N CA 1.358 54.523 53.050 0.191 0.000 0.852 115 N CB -0.242 38.358 38.487 0.189 0.000 1.003 115 N HN 0.430 nan 8.380 nan 0.000 0.424 116 M N -0.311 119.506 119.600 0.361 0.000 2.086 116 M HA -0.173 4.307 4.480 0.000 0.000 0.261 116 M C 1.582 178.074 176.300 0.320 0.000 1.067 116 M CA 1.525 57.066 55.300 0.402 0.000 1.116 116 M CB -0.215 32.543 32.600 0.263 0.000 1.348 116 M HN 0.013 nan 8.290 nan 0.000 0.407 117 F N 0.768 120.725 119.950 0.012 0.000 2.134 117 F HA -0.179 4.348 4.527 0.000 0.000 0.299 117 F C 2.526 178.356 175.800 0.050 0.000 1.097 117 F CA 1.872 59.873 58.000 0.002 0.000 1.264 117 F CB -1.316 37.667 39.000 -0.030 0.000 1.001 117 F HN 0.206 nan 8.300 nan 0.000 0.479 118 T N -1.046 113.654 114.554 0.243 0.000 2.720 118 T HA -0.184 4.166 4.350 0.000 0.000 0.268 118 T C 2.337 177.100 174.700 0.104 0.000 1.037 118 T CA 1.744 63.936 62.100 0.154 0.000 1.144 118 T CB -0.471 68.473 68.868 0.126 0.000 0.864 118 T HN 0.163 nan 8.240 nan 0.000 0.444 119 S N 0.964 116.713 115.700 0.082 0.000 2.338 119 S HA 0.044 4.514 4.470 0.000 0.000 0.218 119 S C 2.078 176.701 174.600 0.038 0.000 1.032 119 S CA 0.992 59.202 58.200 0.015 0.000 0.999 119 S CB -0.370 62.770 63.200 -0.102 0.000 0.905 119 S HN 0.410 nan 8.310 nan 0.000 0.439 120 I N 1.368 121.946 120.570 0.014 0.000 2.439 120 I HA -0.058 4.112 4.170 0.000 0.000 0.251 120 I C 1.652 177.919 176.117 0.250 0.000 1.139 120 I CA 0.944 62.281 61.300 0.061 0.000 1.438 120 I CB -0.083 37.853 38.000 -0.106 0.000 1.085 120 I HN 0.260 nan 8.210 nan 0.000 0.427 121 V N -3.222 116.771 119.914 0.130 0.000 3.346 121 V HA 0.469 4.589 4.120 0.000 0.000 0.309 121 V C 1.649 177.825 176.094 0.137 0.000 1.457 121 V CA 0.296 62.705 62.300 0.182 0.000 1.069 121 V CB -0.359 31.329 31.823 -0.225 0.000 0.944 121 V HN 0.217 nan 8.190 nan 0.000 0.449 122 G N 1.864 110.754 108.800 0.150 0.000 2.484 122 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 122 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 122 G C 1.216 176.214 174.900 0.163 0.000 1.219 122 G CA 1.472 46.651 45.100 0.133 0.000 0.791 122 G HN 0.546 nan 8.290 nan 0.000 0.550 123 N N -0.466 118.356 118.700 0.203 0.000 2.382 123 N HA 0.005 4.745 4.740 0.000 0.000 0.200 123 N C 2.272 177.992 175.510 0.351 0.000 1.122 123 N CA 0.921 54.119 53.050 0.247 0.000 0.870 123 N CB 0.265 38.900 38.487 0.247 0.000 1.176 123 N HN 0.284 nan 8.380 nan 0.000 0.474 124 V N -1.232 118.840 119.914 0.264 0.000 2.759 124 V HA -0.023 4.097 4.120 0.000 0.000 0.256 124 V C 1.562 177.723 176.094 0.113 0.000 1.080 124 V CA 1.224 63.562 62.300 0.064 0.000 1.101 124 V CB -1.163 30.468 31.823 -0.321 0.000 0.698 124 V HN -0.074 nan 8.190 nan 0.000 0.477 125 F N 2.421 122.434 119.950 0.104 0.000 2.604 125 F HA 0.327 4.854 4.527 0.000 0.000 0.298 125 F C 2.274 178.199 175.800 0.208 0.000 1.131 125 F CA 0.978 59.062 58.000 0.141 0.000 1.457 125 F CB -0.629 38.439 39.000 0.113 0.000 1.095 125 F HN 0.341 nan 8.300 nan 0.000 0.574 126 G N -1.718 107.291 108.800 0.348 0.000 3.159 126 G HA2 0.044 4.005 3.960 0.000 0.000 0.232 126 G HA3 0.044 4.005 3.960 0.000 0.000 0.232 126 G C 0.137 175.116 174.900 0.131 0.000 1.116 126 G CA -0.198 45.026 45.100 0.208 0.000 0.767 126 G HN 0.014 nan 8.290 nan 0.000 0.547 127 F N 1.580 121.539 119.950 0.015 0.000 2.578 127 F HA 0.197 4.724 4.527 0.000 0.000 0.376 127 F C 1.762 177.554 175.800 -0.012 0.000 1.085 127 F CA 0.170 58.160 58.000 -0.017 0.000 1.260 127 F CB 1.105 40.065 39.000 -0.066 0.000 1.095 127 F HN -0.053 nan 8.300 nan 0.000 0.573 128 K N 2.732 123.137 120.400 0.009 0.000 2.152 128 K HA -0.173 4.147 4.320 0.000 0.000 0.206 128 K C 1.932 178.571 176.600 0.065 0.000 1.048 128 K CA 1.299 57.594 56.287 0.014 0.000 0.933 128 K CB -0.147 32.331 32.500 -0.036 0.000 0.721 128 K HN 0.712 nan 8.250 nan 0.000 0.447 129 A N 1.093 123.989 122.820 0.128 0.000 2.209 129 A HA 0.018 4.338 4.320 0.000 0.000 0.212 129 A C 0.664 178.285 177.584 0.062 0.000 1.158 129 A CA 0.497 52.596 52.037 0.103 0.000 0.742 129 A CB -0.525 18.564 19.000 0.148 0.000 0.790 129 A HN 0.250 nan 8.150 nan 0.000 0.472 130 L N -6.206 115.058 121.223 0.068 0.000 2.323 130 L HA 0.698 5.038 4.340 0.000 0.000 0.265 130 L C 0.504 177.404 176.870 0.050 0.000 1.012 130 L CA -0.804 54.057 54.840 0.034 0.000 0.820 130 L CB 1.405 43.454 42.059 -0.018 0.000 1.334 130 L HN -0.043 nan 8.230 nan 0.000 0.427 131 R N 1.111 121.639 120.500 0.047 0.000 2.206 131 R HA 0.710 5.050 4.340 0.000 0.000 0.198 131 R C -0.097 176.245 176.300 0.070 0.000 0.986 131 R CA 0.583 56.711 56.100 0.046 0.000 1.029 131 R CB 0.619 30.942 30.300 0.038 0.000 0.966 131 R HN 0.849 nan 8.270 nan 0.000 0.487 132 A N 0.828 123.717 122.820 0.116 0.000 2.605 132 A HA 0.588 4.908 4.320 0.000 0.000 0.294 132 A C -2.118 175.573 177.584 0.178 0.000 1.062 132 A CA -0.622 51.571 52.037 0.259 0.000 0.682 132 A CB 1.644 20.767 19.000 0.206 0.000 1.278 132 A HN 0.036 nan 8.150 nan 0.000 0.410 133 L N 0.793 122.134 121.223 0.196 0.000 2.482 133 L HA 0.779 5.119 4.340 0.000 0.000 0.263 133 L C -0.715 176.068 176.870 -0.145 0.000 0.957 133 L CA -0.122 54.612 54.840 -0.177 0.000 0.836 133 L CB 1.939 43.611 42.059 -0.645 0.000 1.324 133 L HN 0.810 nan 8.230 nan 0.000 0.406 134 R N 4.092 124.593 120.500 0.002 0.000 2.514 134 R HA 0.504 4.844 4.340 0.000 0.000 0.296 134 R C -1.758 174.600 176.300 0.097 0.000 1.012 134 R CA -0.913 55.260 56.100 0.121 0.000 0.897 134 R CB 1.755 32.107 30.300 0.086 0.000 1.184 134 R HN 0.672 nan 8.270 nan 0.000 0.440 135 L N 4.701 126.014 121.223 0.150 0.000 2.325 135 L HA 0.191 4.531 4.340 0.000 0.000 0.284 135 L C 0.916 177.685 176.870 -0.169 0.000 1.089 135 L CA 0.611 55.355 54.840 -0.160 0.000 0.836 135 L CB 0.919 42.874 42.059 -0.174 0.000 1.184 135 L HN 0.657 nan 8.230 nan 0.000 0.444 136 E N 2.307 122.310 120.200 -0.328 0.000 2.140 136 E HA 0.080 4.430 4.350 0.000 0.000 0.191 136 E C -0.185 176.211 176.600 -0.339 0.000 0.973 136 E CA 0.548 56.719 56.400 -0.382 0.000 0.829 136 E CB 0.358 29.547 29.700 -0.851 0.000 0.781 136 E HN 0.696 nan 8.360 nan 0.000 0.466 137 D N -1.212 118.993 120.400 -0.324 0.000 2.648 137 D HA 0.379 5.019 4.640 0.000 0.000 0.244 137 D C -1.528 174.837 176.300 0.109 0.000 1.244 137 D CA -0.447 53.514 54.000 -0.065 0.000 0.772 137 D CB 1.297 42.077 40.800 -0.034 0.000 1.379 137 D HN -0.150 nan 8.370 nan 0.000 0.428 138 L N 1.226 122.537 121.223 0.147 0.000 2.401 138 L HA 0.527 4.868 4.340 0.000 0.000 0.266 138 L C -0.245 176.561 176.870 -0.106 0.000 0.991 138 L CA -0.915 53.918 54.840 -0.012 0.000 0.818 138 L CB 2.309 44.301 42.059 -0.112 0.000 1.321 138 L HN 0.178 nan 8.230 nan 0.000 0.413 139 R N 4.118 124.326 120.500 -0.487 0.000 2.215 139 R HA 0.384 4.725 4.340 0.000 0.000 0.337 139 R C -0.957 175.126 176.300 -0.362 0.000 1.010 139 R CA -0.650 55.160 56.100 -0.484 0.000 0.871 139 R CB 0.483 30.308 30.300 -0.791 0.000 1.134 139 R HN 0.446 nan 8.270 nan 0.000 0.477 140 I N 7.596 127.958 120.570 -0.347 0.000 2.322 140 I HA 0.250 4.420 4.170 0.000 0.000 0.292 140 I C -1.959 174.001 176.117 -0.261 0.000 1.060 140 I CA -2.623 58.502 61.300 -0.292 0.000 1.309 140 I CB 0.863 38.649 38.000 -0.357 0.000 1.415 140 I HN 0.236 nan 8.210 nan 0.000 0.492 141 P HA 0.249 nan 4.420 nan 0.000 0.275 141 P C -2.264 175.020 177.300 -0.027 0.000 1.228 141 P CA -1.594 61.453 63.100 -0.088 0.000 0.786 141 P CB 0.491 32.166 31.700 -0.042 0.000 0.927 142 P HA -0.219 nan 4.420 nan 0.000 0.217 142 P C 1.469 178.812 177.300 0.071 0.000 1.151 142 P CA 2.270 65.386 63.100 0.027 0.000 0.849 142 P CB -0.436 31.287 31.700 0.038 0.000 0.787 143 A N -2.173 120.697 122.820 0.082 0.000 2.019 143 A HA -0.219 4.102 4.320 0.000 0.000 0.219 143 A C 2.187 179.887 177.584 0.192 0.000 1.164 143 A CA 1.331 53.435 52.037 0.112 0.000 0.644 143 A CB -1.611 17.447 19.000 0.095 0.000 0.805 143 A HN 0.159 nan 8.150 nan 0.000 0.449 144 Y N -0.036 120.295 120.300 0.050 0.000 2.269 144 Y HA -0.009 4.541 4.550 0.000 0.000 0.294 144 Y C 2.356 178.402 175.900 0.243 0.000 1.120 144 Y CA 1.000 59.166 58.100 0.111 0.000 1.159 144 Y CB -0.304 38.179 38.460 0.038 0.000 1.024 144 Y HN 0.044 nan 8.280 nan 0.000 0.532 145 V N 0.854 120.842 119.914 0.122 0.000 2.380 145 V HA -0.329 3.791 4.120 0.000 0.000 0.251 145 V C 2.233 178.434 176.094 0.178 0.000 1.063 145 V CA 2.077 64.436 62.300 0.098 0.000 1.055 145 V CB -0.535 31.333 31.823 0.074 0.000 0.657 145 V HN 0.253 nan 8.190 nan 0.000 0.455 146 K N 0.488 120.961 120.400 0.122 0.000 2.442 146 K HA -0.073 4.248 4.320 0.000 0.000 0.198 146 K C 2.039 178.668 176.600 0.047 0.000 1.042 146 K CA 1.490 57.831 56.287 0.089 0.000 0.958 146 K CB -0.686 31.855 32.500 0.070 0.000 0.766 146 K HN 0.758 nan 8.250 nan 0.000 0.474 147 T N -2.176 112.377 114.554 -0.001 0.000 3.129 147 T HA 0.116 4.466 4.350 0.000 0.000 0.251 147 T C 0.419 174.898 174.700 -0.369 0.000 1.117 147 T CA -0.208 61.775 62.100 -0.194 0.000 1.034 147 T CB -0.251 68.429 68.868 -0.312 0.000 0.968 147 T HN -0.167 nan 8.240 nan 0.000 0.526 148 F N 0.280 120.141 119.950 -0.148 0.000 2.443 148 F HA 0.538 5.065 4.527 0.000 0.000 0.335 148 F C 1.281 177.034 175.800 -0.078 0.000 1.104 148 F CA -1.307 56.617 58.000 -0.128 0.000 1.013 148 F CB 1.777 40.687 39.000 -0.150 0.000 1.136 148 F HN -0.263 nan 8.300 nan 0.000 0.470 149 V N 2.224 122.187 119.914 0.081 0.000 2.343 149 V HA 0.018 4.138 4.120 0.000 0.000 0.247 149 V C 1.337 177.452 176.094 0.035 0.000 1.051 149 V CA 1.541 63.859 62.300 0.030 0.000 1.036 149 V CB -1.310 30.510 31.823 -0.006 0.000 0.654 149 V HN 1.150 nan 8.190 nan 0.000 0.451 153 H N -0.683 118.362 119.070 -0.040 0.000 1.955 153 H HA 0.494 5.050 4.556 0.000 0.000 0.196 153 H C 1.005 176.321 175.328 -0.020 0.000 0.891 153 H CA 1.180 57.214 56.048 -0.024 0.000 1.001 153 H CB 0.467 30.220 29.762 -0.016 0.000 1.195 153 H HN 0.292 nan 8.280 nan 0.000 0.384 154 G N 1.118 109.971 108.800 0.088 0.000 2.699 154 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 154 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 154 G C 0.784 175.725 174.900 0.068 0.000 1.301 154 G CA -0.060 45.062 45.100 0.037 0.000 0.816 154 G HN 0.199 nan 8.290 nan 0.000 0.595 155 I N 0.429 121.024 120.570 0.043 0.000 2.091 155 I HA -0.307 3.863 4.170 0.000 0.000 0.239 155 I C 3.002 179.164 176.117 0.075 0.000 1.061 155 I CA 2.578 63.911 61.300 0.056 0.000 1.317 155 I CB -0.362 37.659 38.000 0.036 0.000 1.031 155 I HN 0.672 nan 8.210 nan 0.000 0.401 156 Q N 0.175 120.019 119.800 0.075 0.000 2.020 156 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 156 Q C 2.299 178.361 176.000 0.104 0.000 0.982 156 Q CA 1.632 57.493 55.803 0.096 0.000 0.838 156 Q CB -0.671 28.116 28.738 0.081 0.000 0.899 156 Q HN 0.356 nan 8.270 nan 0.000 0.423 157 V N 0.945 120.915 119.914 0.094 0.000 2.332 157 V HA -0.302 3.819 4.120 0.000 0.000 0.248 157 V C 2.230 178.361 176.094 0.063 0.000 1.055 157 V CA 2.140 64.497 62.300 0.095 0.000 1.038 157 V CB -0.645 31.259 31.823 0.134 0.000 0.651 157 V HN 0.463 nan 8.190 nan 0.000 0.450 158 E N 0.331 120.573 120.200 0.069 0.000 2.038 158 E HA -0.268 4.082 4.350 0.000 0.000 0.195 158 E C 2.476 179.089 176.600 0.020 0.000 1.000 158 E CA 1.605 58.029 56.400 0.041 0.000 0.803 158 E CB -0.122 29.639 29.700 0.101 0.000 0.750 158 E HN 0.507 nan 8.360 nan 0.000 0.448 159 R N 0.315 120.828 120.500 0.022 0.000 2.091 159 R HA -0.148 4.192 4.340 0.000 0.000 0.238 159 R C 2.071 178.275 176.300 -0.160 0.000 1.136 159 R CA 1.615 57.657 56.100 -0.096 0.000 0.959 159 R CB -0.255 30.036 30.300 -0.015 0.000 0.856 159 R HN 0.312 nan 8.270 nan 0.000 0.437 160 D N 0.545 120.980 120.400 0.058 0.000 2.144 160 D HA -0.137 4.504 4.640 0.000 0.000 0.199 160 D C 1.651 177.969 176.300 0.031 0.000 0.984 160 D CA 1.320 55.396 54.000 0.126 0.000 0.834 160 D CB -0.043 40.846 40.800 0.148 0.000 0.955 160 D HN 0.218 nan 8.370 nan 0.000 0.465 161 K N -0.051 120.342 120.400 -0.010 0.000 2.217 161 K HA 0.046 4.366 4.320 0.000 0.000 0.202 161 K C 1.980 178.559 176.600 -0.036 0.000 1.051 161 K CA 0.452 56.717 56.287 -0.035 0.000 0.952 161 K CB 0.138 32.579 32.500 -0.098 0.000 0.736 161 K HN 0.145 nan 8.250 nan 0.000 0.453 162 L N 0.174 121.362 121.223 -0.058 0.000 2.529 162 L HA 0.057 4.397 4.340 0.000 0.000 0.223 162 L C 0.531 177.322 176.870 -0.132 0.000 1.113 162 L CA -0.058 54.744 54.840 -0.063 0.000 0.861 162 L CB -0.304 41.734 42.059 -0.036 0.000 1.012 162 L HN 0.353 nan 8.230 nan 0.000 0.461 163 N N 1.422 120.009 118.700 -0.189 0.000 2.735 163 N HA -0.194 4.546 4.740 0.000 0.000 0.248 163 N C -0.401 174.846 175.510 -0.439 0.000 1.083 163 N CA 0.462 53.374 53.050 -0.229 0.000 0.703 163 N CB -0.331 38.135 38.487 -0.036 0.000 1.005 163 N HN 0.368 nan 8.380 nan 0.000 0.550 164 K N 1.216 121.186 120.400 -0.717 0.000 2.358 164 K HA 0.418 4.739 4.320 0.000 0.000 0.260 164 K C -1.424 174.756 176.600 -0.701 0.000 0.956 164 K CA -0.352 55.621 56.287 -0.523 0.000 0.834 164 K CB 1.082 33.417 32.500 -0.274 0.000 1.102 164 K HN 0.101 nan 8.250 nan 0.000 0.431 165 Y N -0.587 119.715 120.300 0.004 0.000 2.534 165 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 165 Y C 0.916 176.819 175.900 0.005 0.000 1.031 165 Y CA -0.783 57.323 58.100 0.009 0.000 1.022 165 Y CB 2.572 41.037 38.460 0.009 0.000 1.292 165 Y HN 0.758 nan 8.280 nan 0.000 0.459 166 G N 1.544 110.449 108.800 0.175 0.000 2.157 166 G HA2 -0.163 3.798 3.960 0.000 0.000 0.239 166 G HA3 -0.163 3.798 3.960 0.000 0.000 0.239 166 G C -0.266 174.672 174.900 0.064 0.000 0.982 166 G CA 0.079 45.241 45.100 0.102 0.000 0.650 166 G HN 0.914 nan 8.290 nan 0.000 0.527 167 R N -1.349 119.185 120.500 0.056 0.000 2.728 167 R HA 0.605 4.945 4.340 0.000 0.000 0.274 167 R C 0.384 176.705 176.300 0.035 0.000 1.032 167 R CA -0.533 55.591 56.100 0.039 0.000 0.866 167 R CB 0.113 30.427 30.300 0.023 0.000 1.263 167 R HN 1.080 nan 8.270 nan 0.000 0.475 168 G N 1.633 110.458 108.800 0.041 0.000 2.474 168 G HA2 0.263 4.224 3.960 0.000 0.000 0.233 168 G HA3 0.263 4.224 3.960 0.000 0.000 0.233 168 G C -0.055 174.859 174.900 0.023 0.000 1.278 168 G CA -0.576 44.547 45.100 0.037 0.000 0.861 168 G HN 0.392 nan 8.290 nan 0.000 0.567 169 L N 0.450 121.687 121.223 0.024 0.000 2.418 169 L HA 0.429 4.770 4.340 0.000 0.000 0.265 169 L C 0.307 177.217 176.870 0.066 0.000 1.143 169 L CA -0.484 54.374 54.840 0.030 0.000 0.809 169 L CB 0.952 43.085 42.059 0.124 0.000 1.124 169 L HN 0.246 nan 8.230 nan 0.000 0.456 170 L N 1.322 122.571 121.223 0.043 0.000 2.333 170 L HA 0.693 5.033 4.340 0.000 0.000 0.280 170 L C 0.239 177.192 176.870 0.138 0.000 1.004 170 L CA -0.263 54.643 54.840 0.110 0.000 0.820 170 L CB 1.764 43.865 42.059 0.070 0.000 1.247 170 L HN 0.720 nan 8.230 nan 0.000 0.416 171 G N 0.799 109.709 108.800 0.183 0.000 3.140 171 G HA2 0.655 4.615 3.960 0.000 0.000 0.271 171 G HA3 0.655 4.615 3.960 0.000 0.000 0.271 171 G C -1.780 173.169 174.900 0.082 0.000 1.370 171 G CA -0.555 44.626 45.100 0.135 0.000 1.014 171 G HN 0.682 nan 8.290 nan 0.000 0.541 172 C N -0.082 119.207 119.300 -0.017 0.000 3.198 172 C HA 0.565 5.025 4.460 0.000 0.000 0.438 172 C C -0.316 174.641 174.990 -0.054 0.000 0.952 172 C CA -0.534 58.488 59.018 0.007 0.000 1.216 172 C CB 0.227 27.995 27.740 0.047 0.000 1.594 172 C HN 0.854 nan 8.230 nan 0.000 0.598 173 T N 7.224 121.768 114.554 -0.017 0.000 2.794 173 T HA 0.375 4.725 4.350 0.000 0.000 0.296 173 T C 0.657 175.359 174.700 0.003 0.000 0.949 173 T CA -0.199 61.901 62.100 -0.001 0.000 1.101 173 T CB 0.295 69.195 68.868 0.053 0.000 0.905 173 T HN 0.582 nan 8.240 nan 0.000 0.516 174 I N 3.951 124.508 120.570 -0.022 0.000 2.692 174 I HA 0.206 4.376 4.170 0.000 0.000 0.284 174 I C 0.711 176.811 176.117 -0.028 0.000 1.159 174 I CA 0.175 61.406 61.300 -0.116 0.000 1.423 174 I CB -0.012 37.695 38.000 -0.489 0.000 1.380 174 I HN 0.472 nan 8.210 nan 0.000 0.580 175 K N 6.003 126.387 120.400 -0.027 0.000 2.482 175 K HA 0.553 4.873 4.320 0.000 0.000 0.257 175 K C -2.460 174.151 176.600 0.018 0.000 0.969 175 K CA -1.600 54.704 56.287 0.028 0.000 0.842 175 K CB 1.496 34.022 32.500 0.044 0.000 1.359 175 K HN 0.286 nan 8.250 nan 0.000 0.441 176 P HA 0.085 nan 4.420 nan 0.000 0.269 176 P C 0.312 177.648 177.300 0.059 0.000 1.217 176 P CA -0.064 63.055 63.100 0.032 0.000 0.783 176 P CB 0.812 32.512 31.700 -0.001 0.000 0.898 177 K N 0.129 120.560 120.400 0.052 0.000 2.020 177 K HA -0.089 4.231 4.320 0.000 0.000 0.212 177 K C 0.812 177.475 176.600 0.105 0.000 1.050 177 K CA 1.295 57.631 56.287 0.083 0.000 0.929 177 K CB -0.285 32.245 32.500 0.050 0.000 0.714 177 K HN 0.397 nan 8.250 nan 0.000 0.443 178 L N -2.190 119.020 121.223 -0.022 0.000 2.333 178 L HA 0.421 4.761 4.340 0.000 0.000 0.263 178 L C 0.705 177.257 176.870 -0.530 0.000 1.014 178 L CA -0.353 54.346 54.840 -0.234 0.000 0.820 178 L CB 2.264 44.195 42.059 -0.213 0.000 1.352 178 L HN 0.466 nan 8.230 nan 0.000 0.421 179 G N 0.996 109.032 108.800 -1.272 0.000 2.231 179 G HA2 -0.172 3.788 3.960 0.000 0.000 0.206 179 G HA3 -0.172 3.788 3.960 0.000 0.000 0.206 179 G C -0.196 174.550 174.900 -0.257 0.000 0.996 179 G CA -0.583 44.022 45.100 -0.825 0.000 0.645 179 G HN 0.305 nan 8.290 nan 0.000 0.498 180 L N 2.576 123.797 121.223 -0.004 0.000 2.350 180 L HA 0.544 4.885 4.340 0.000 0.000 0.275 180 L C 1.481 178.559 176.870 0.348 0.000 1.099 180 L CA -0.080 54.886 54.840 0.210 0.000 0.808 180 L CB 1.435 43.689 42.059 0.325 0.000 1.149 180 L HN 0.455 nan 8.230 nan 0.000 0.442 181 S N 1.754 117.594 115.700 0.233 0.000 2.600 181 S HA 0.248 4.719 4.470 0.000 0.000 0.265 181 S C 1.136 175.842 174.600 0.178 0.000 1.325 181 S CA -0.153 58.160 58.200 0.189 0.000 1.002 181 S CB 1.507 64.761 63.200 0.090 0.000 0.921 181 S HN 0.713 nan 8.310 nan 0.000 0.554 182 A N 1.695 124.597 122.820 0.137 0.000 1.892 182 A HA -0.172 4.148 4.320 0.000 0.000 0.218 182 A C 2.113 179.689 177.584 -0.014 0.000 1.188 182 A CA 2.255 54.399 52.037 0.180 0.000 0.631 182 A CB -1.142 18.051 19.000 0.321 0.000 0.822 182 A HN 0.946 nan 8.150 nan 0.000 0.447 183 K N 0.147 120.310 120.400 -0.396 0.000 2.057 183 K HA -0.133 4.187 4.320 0.000 0.000 0.207 183 K C 1.631 178.047 176.600 -0.307 0.000 1.049 183 K CA 1.923 57.699 56.287 -0.851 0.000 0.931 183 K CB -0.306 31.733 32.500 -0.768 0.000 0.714 183 K HN 0.441 nan 8.250 nan 0.000 0.440 184 N N -0.521 118.119 118.700 -0.100 0.000 2.244 184 N HA -0.135 4.605 4.740 0.000 0.000 0.183 184 N C 1.489 177.034 175.510 0.057 0.000 1.016 184 N CA 0.938 53.984 53.050 -0.005 0.000 0.866 184 N CB -0.323 38.183 38.487 0.032 0.000 0.980 184 N HN 0.243 nan 8.380 nan 0.000 0.430 185 Y N 1.278 121.583 120.300 0.008 0.000 2.145 185 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 185 Y C 2.444 178.365 175.900 0.034 0.000 1.145 185 Y CA 1.803 59.937 58.100 0.055 0.000 1.148 185 Y CB -0.634 37.888 38.460 0.103 0.000 0.981 185 Y HN 0.068 nan 8.280 nan 0.000 0.507 186 G N -0.748 108.154 108.800 0.169 0.000 2.422 186 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 186 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 186 G C 1.754 176.715 174.900 0.100 0.000 1.140 186 G CA 0.736 45.914 45.100 0.130 0.000 0.775 186 G HN 0.323 nan 8.290 nan 0.000 0.545 187 R N 0.552 121.082 120.500 0.050 0.000 2.080 187 R HA -0.018 4.322 4.340 0.000 0.000 0.236 187 R C 2.842 179.195 176.300 0.088 0.000 1.137 187 R CA 1.665 57.816 56.100 0.084 0.000 0.943 187 R CB -0.464 29.851 30.300 0.025 0.000 0.846 187 R HN 0.249 nan 8.270 nan 0.000 0.431 188 A N 0.304 123.129 122.820 0.009 0.000 1.908 188 A HA -0.117 4.203 4.320 0.000 0.000 0.218 188 A C 2.312 179.878 177.584 -0.030 0.000 1.181 188 A CA 1.724 53.739 52.037 -0.037 0.000 0.627 188 A CB -0.629 18.299 19.000 -0.120 0.000 0.818 188 A HN 0.258 nan 8.150 nan 0.000 0.445 189 V N -1.124 118.782 119.914 -0.013 0.000 2.295 189 V HA -0.287 3.833 4.120 0.000 0.000 0.246 189 V C 2.406 178.547 176.094 0.078 0.000 1.049 189 V CA 2.184 64.504 62.300 0.034 0.000 1.024 189 V CB -1.065 30.769 31.823 0.018 0.000 0.648 189 V HN 0.761 nan 8.190 nan 0.000 0.447 190 Y N 1.434 121.742 120.300 0.013 0.000 2.128 190 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 190 Y C 2.528 178.435 175.900 0.013 0.000 1.154 190 Y CA 1.948 60.062 58.100 0.024 0.000 1.149 190 Y CB -0.331 38.149 38.460 0.034 0.000 0.976 190 Y HN 0.258 nan 8.280 nan 0.000 0.505 191 E N -0.307 119.675 120.200 -0.365 0.000 2.106 191 E HA -0.186 4.164 4.350 0.000 0.000 0.192 191 E C 2.486 178.931 176.600 -0.257 0.000 0.984 191 E CA 1.312 57.459 56.400 -0.421 0.000 0.806 191 E CB -0.875 28.720 29.700 -0.176 0.000 0.750 191 E HN 0.557 nan 8.360 nan 0.000 0.458 192 C N 0.735 119.951 119.300 -0.139 0.000 2.442 192 C HA -0.092 4.368 4.460 0.000 0.000 0.279 192 C C 2.886 177.820 174.990 -0.094 0.000 1.237 192 C CA 0.464 59.431 59.018 -0.086 0.000 1.722 192 C CB -1.186 26.535 27.740 -0.032 0.000 2.056 192 C HN 0.361 nan 8.230 nan 0.000 0.469 193 L N 1.209 122.387 121.223 -0.074 0.000 2.083 193 L HA -0.159 4.181 4.340 0.000 0.000 0.209 193 L C 2.869 179.685 176.870 -0.090 0.000 1.083 193 L CA 1.782 56.591 54.840 -0.051 0.000 0.752 193 L CB -0.742 41.326 42.059 0.015 0.000 0.899 193 L HN 0.491 nan 8.230 nan 0.000 0.433 194 R N 0.457 120.854 120.500 -0.171 0.000 2.237 194 R HA -0.052 4.289 4.340 0.000 0.000 0.219 194 R C 1.829 178.047 176.300 -0.138 0.000 1.080 194 R CA 1.209 57.206 56.100 -0.172 0.000 0.995 194 R CB -0.591 29.501 30.300 -0.345 0.000 0.875 194 R HN 0.252 nan 8.270 nan 0.000 0.462 195 G N -0.508 108.208 108.800 -0.140 0.000 2.985 195 G HA2 0.263 4.223 3.960 0.000 0.000 0.209 195 G HA3 0.263 4.223 3.960 0.000 0.000 0.209 195 G C 0.864 175.711 174.900 -0.088 0.000 1.165 195 G CA 0.228 45.261 45.100 -0.112 0.000 0.776 195 G HN 0.569 nan 8.290 nan 0.000 0.541 196 G N -0.686 108.066 108.800 -0.081 0.000 2.227 196 G HA2 -0.179 3.781 3.960 0.000 0.000 0.168 196 G HA3 -0.179 3.781 3.960 0.000 0.000 0.168 196 G C 0.267 175.121 174.900 -0.076 0.000 1.006 196 G CA -0.354 44.703 45.100 -0.071 0.000 0.684 196 G HN 0.330 nan 8.290 nan 0.000 0.489 197 L N 1.515 122.695 121.223 -0.073 0.000 2.426 197 L HA 0.312 4.652 4.340 0.000 0.000 0.271 197 L C 1.184 177.981 176.870 -0.122 0.000 1.169 197 L CA -0.556 54.245 54.840 -0.066 0.000 0.836 197 L CB 0.572 42.615 42.059 -0.026 0.000 1.112 197 L HN 0.028 nan 8.230 nan 0.000 0.465 198 D N 1.836 122.109 120.400 -0.212 0.000 2.149 198 D HA -0.005 4.635 4.640 0.000 0.000 0.201 198 D C -0.107 175.870 176.300 -0.539 0.000 0.972 198 D CA 1.577 55.297 54.000 -0.467 0.000 0.835 198 D CB 0.232 40.582 40.800 -0.750 0.000 0.966 198 D HN 0.146 nan 8.370 nan 0.000 0.476 199 F N -0.168 119.767 119.950 -0.025 0.000 2.588 199 F HA 0.298 4.825 4.527 0.000 0.000 0.310 199 F C 0.631 176.313 175.800 -0.197 0.000 1.082 199 F CA -1.105 56.825 58.000 -0.116 0.000 0.929 199 F CB 1.764 40.654 39.000 -0.183 0.000 1.254 199 F HN -0.344 nan 8.300 nan 0.000 0.455 203 D N 1.150 121.687 120.400 0.228 0.000 2.400 203 D HA -0.020 4.620 4.640 0.000 0.000 0.238 203 D C 1.551 177.848 176.300 -0.005 0.000 1.157 203 D CA 0.060 54.123 54.000 0.106 0.000 0.889 203 D CB 1.042 41.918 40.800 0.127 0.000 1.199 203 D HN 0.411 nan 8.370 nan 0.000 0.436 204 E N 2.582 122.661 120.200 -0.202 0.000 2.147 204 E HA -0.283 4.067 4.350 0.000 0.000 0.199 204 E C 0.742 177.238 176.600 -0.173 0.000 1.005 204 E CA 1.365 57.523 56.400 -0.402 0.000 0.810 204 E CB -0.408 28.658 29.700 -1.057 0.000 0.736 204 E HN 0.518 nan 8.360 nan 0.000 0.460 205 N N 0.962 119.614 118.700 -0.080 0.000 2.336 205 N HA 0.002 4.742 4.740 0.000 0.000 0.189 205 N C 0.091 175.637 175.510 0.061 0.000 1.113 205 N CA -0.050 52.994 53.050 -0.010 0.000 0.858 205 N CB 0.099 38.590 38.487 0.007 0.000 0.970 205 N HN -0.034 nan 8.380 nan 0.000 0.471 206 V N 1.988 121.953 119.914 0.085 0.000 2.387 206 V HA 0.160 4.280 4.120 0.000 0.000 0.260 206 V C 0.295 176.434 176.094 0.075 0.000 1.054 206 V CA -0.105 62.265 62.300 0.117 0.000 0.967 206 V CB -0.446 31.453 31.823 0.127 0.000 1.036 206 V HN 0.317 nan 8.190 nan 0.000 0.481 207 N N 2.614 121.341 118.700 0.045 0.000 3.039 207 N HA 0.257 4.997 4.740 0.000 0.000 0.188 207 N C -0.214 175.316 175.510 0.032 0.000 1.310 207 N CA -0.358 52.710 53.050 0.031 0.000 1.111 207 N CB 0.608 39.090 38.487 -0.010 0.000 1.311 207 N HN 0.502 nan 8.380 nan 0.000 0.490 208 S N 0.136 115.828 115.700 -0.013 0.000 2.619 208 S HA 0.475 4.945 4.470 0.000 0.000 0.280 208 S C -1.760 172.761 174.600 -0.132 0.000 1.150 208 S CA -0.415 57.778 58.200 -0.011 0.000 0.978 208 S CB 1.306 64.609 63.200 0.170 0.000 1.041 208 S HN 0.261 nan 8.310 nan 0.000 0.485 209 Q N 3.203 122.807 119.800 -0.327 0.000 2.553 209 Q HA 0.474 4.814 4.340 0.000 0.000 0.293 209 Q C -2.117 173.629 176.000 -0.424 0.000 1.038 209 Q CA -1.754 53.796 55.803 -0.422 0.000 0.777 209 Q CB 1.647 29.959 28.738 -0.710 0.000 1.487 209 Q HN 0.270 nan 8.270 nan 0.000 0.426 210 P HA -0.199 nan 4.420 nan 0.000 0.217 210 P C 0.605 177.853 177.300 -0.088 0.000 1.151 210 P CA 1.476 64.515 63.100 -0.101 0.000 0.849 210 P CB 0.035 31.747 31.700 0.019 0.000 0.787 211 F N -2.577 117.386 119.950 0.021 0.000 2.407 211 F HA 0.240 4.767 4.527 0.000 0.000 0.299 211 F C 1.024 176.840 175.800 0.026 0.000 1.097 211 F CA 0.217 58.233 58.000 0.026 0.000 1.422 211 F CB -0.592 38.428 39.000 0.034 0.000 1.067 211 F HN -0.178 nan 8.300 nan 0.000 0.539 212 M N 1.301 120.609 119.600 -0.486 0.000 2.265 212 M HA 0.353 4.834 4.480 0.000 0.000 0.251 212 M C -1.396 174.728 176.300 -0.294 0.000 1.005 212 M CA -0.568 54.586 55.300 -0.243 0.000 0.998 212 M CB 1.096 33.652 32.600 -0.073 0.000 2.070 212 M HN -0.205 nan 8.290 nan 0.000 0.476 213 R N 3.762 124.158 120.500 -0.174 0.000 2.490 213 R HA 0.239 4.579 4.340 0.000 0.000 0.278 213 R C 1.047 177.250 176.300 -0.161 0.000 1.069 213 R CA -0.182 55.815 56.100 -0.172 0.000 1.080 213 R CB 0.530 30.709 30.300 -0.202 0.000 1.030 213 R HN 0.951 nan 8.270 nan 0.000 0.491 214 W N 4.129 125.306 121.300 -0.206 0.000 2.358 214 W HA -0.146 4.515 4.660 0.000 0.000 0.303 214 W C 1.182 177.490 176.519 -0.351 0.000 1.208 214 W CA 0.695 57.878 57.345 -0.270 0.000 1.274 214 W CB -0.503 28.709 29.460 -0.413 0.000 1.138 214 W HN 0.561 nan 8.180 nan 0.000 0.515 215 R N 1.010 120.646 120.500 -1.439 0.000 2.092 215 R HA -0.139 4.201 4.340 0.000 0.000 0.231 215 R C 1.937 177.960 176.300 -0.461 0.000 1.119 215 R CA 2.031 57.368 56.100 -1.273 0.000 0.970 215 R CB -0.398 28.997 30.300 -1.509 0.000 0.864 215 R HN -0.030 nan 8.270 nan 0.000 0.440 216 D N -0.028 120.168 120.400 -0.339 0.000 2.123 216 D HA -0.228 4.412 4.640 0.000 0.000 0.196 216 D C 1.852 178.206 176.300 0.090 0.000 0.992 216 D CA 1.222 55.154 54.000 -0.112 0.000 0.833 216 D CB -0.208 40.587 40.800 -0.008 0.000 0.954 216 D HN 0.270 nan 8.370 nan 0.000 0.455 217 R N -0.271 120.312 120.500 0.139 0.000 2.070 217 R HA -0.146 4.194 4.340 0.000 0.000 0.233 217 R C 2.323 178.834 176.300 0.352 0.000 1.137 217 R CA 1.029 57.291 56.100 0.270 0.000 0.945 217 R CB -0.386 30.037 30.300 0.205 0.000 0.845 217 R HN 0.010 nan 8.270 nan 0.000 0.430 218 F N 0.908 120.898 119.950 0.066 0.000 2.091 218 F HA -0.210 4.317 4.527 0.000 0.000 0.299 218 F C 2.117 177.930 175.800 0.022 0.000 1.103 218 F CA 1.105 59.161 58.000 0.093 0.000 1.228 218 F CB -0.803 38.295 39.000 0.164 0.000 0.984 218 F HN 0.058 nan 8.300 nan 0.000 0.477 219 L N -1.516 119.776 121.223 0.114 0.000 2.027 219 L HA -0.189 4.151 4.340 0.000 0.000 0.206 219 L C 2.322 179.129 176.870 -0.106 0.000 1.074 219 L CA 1.572 56.362 54.840 -0.083 0.000 0.745 219 L CB -1.173 40.719 42.059 -0.279 0.000 0.898 219 L HN -0.039 nan 8.230 nan 0.000 0.433 220 F N -1.347 118.631 119.950 0.048 0.000 2.146 220 F HA -0.162 4.366 4.527 0.000 0.000 0.298 220 F C 2.437 178.259 175.800 0.037 0.000 1.096 220 F CA 1.005 59.029 58.000 0.040 0.000 1.275 220 F CB -1.027 38.007 39.000 0.056 0.000 1.008 220 F HN -0.192 nan 8.300 nan 0.000 0.480 221 V N -0.153 119.881 119.914 0.199 0.000 2.343 221 V HA -0.308 3.813 4.120 0.000 0.000 0.247 221 V C 2.577 178.705 176.094 0.057 0.000 1.051 221 V CA 1.720 64.045 62.300 0.042 0.000 1.036 221 V CB -1.301 30.432 31.823 -0.151 0.000 0.654 221 V HN 0.351 nan 8.190 nan 0.000 0.451 222 A N -0.477 122.384 122.820 0.067 0.000 1.908 222 A HA -0.213 4.107 4.320 0.000 0.000 0.218 222 A C 2.190 179.835 177.584 0.101 0.000 1.181 222 A CA 1.697 53.781 52.037 0.078 0.000 0.627 222 A CB -0.417 18.617 19.000 0.056 0.000 0.818 222 A HN 0.531 nan 8.150 nan 0.000 0.445 223 E N 0.040 120.288 120.200 0.079 0.000 2.058 223 E HA -0.181 4.169 4.350 0.000 0.000 0.194 223 E C 2.397 179.084 176.600 0.144 0.000 0.997 223 E CA 1.334 57.786 56.400 0.086 0.000 0.801 223 E CB -0.751 28.996 29.700 0.078 0.000 0.746 223 E HN 0.577 nan 8.360 nan 0.000 0.450 224 A N 1.426 124.335 122.820 0.148 0.000 1.883 224 A HA -0.185 4.136 4.320 0.000 0.000 0.217 224 A C 2.392 180.101 177.584 0.208 0.000 1.186 224 A CA 1.416 53.561 52.037 0.179 0.000 0.624 224 A CB -0.794 18.315 19.000 0.182 0.000 0.822 224 A HN 0.186 nan 8.150 nan 0.000 0.444 225 I N -2.080 118.595 120.570 0.175 0.000 2.163 225 I HA -0.315 3.856 4.170 0.000 0.000 0.243 225 I C 2.506 178.730 176.117 0.179 0.000 1.085 225 I CA 2.157 63.559 61.300 0.171 0.000 1.347 225 I CB -0.479 37.619 38.000 0.162 0.000 1.044 225 I HN 0.576 nan 8.210 nan 0.000 0.408 226 Y N 1.677 122.018 120.300 0.068 0.000 2.145 226 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 226 Y C 2.674 178.604 175.900 0.049 0.000 1.145 226 Y CA 1.921 60.051 58.100 0.049 0.000 1.148 226 Y CB -0.155 38.324 38.460 0.031 0.000 0.981 226 Y HN -0.033 nan 8.280 nan 0.000 0.507 227 K N 0.077 120.612 120.400 0.224 0.000 2.026 227 K HA -0.188 4.132 4.320 0.000 0.000 0.208 227 K C 2.211 178.892 176.600 0.134 0.000 1.048 227 K CA 1.280 57.629 56.287 0.104 0.000 0.929 227 K CB -0.414 32.054 32.500 -0.053 0.000 0.713 227 K HN 0.413 nan 8.250 nan 0.000 0.439 228 A N 0.932 123.896 122.820 0.240 0.000 1.930 228 A HA -0.206 4.114 4.320 0.000 0.000 0.217 228 A C 2.050 179.667 177.584 0.055 0.000 1.175 228 A CA 1.518 53.680 52.037 0.208 0.000 0.627 228 A CB -0.523 18.582 19.000 0.176 0.000 0.815 228 A HN 0.545 nan 8.150 nan 0.000 0.443 229 Q N -0.474 119.326 119.800 0.000 0.000 2.084 229 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 229 Q C 2.147 178.082 176.000 -0.108 0.000 0.978 229 Q CA 1.623 57.389 55.803 -0.062 0.000 0.844 229 Q CB -0.336 28.352 28.738 -0.084 0.000 0.898 229 Q HN 0.597 nan 8.270 nan 0.000 0.426 230 A N 0.634 123.345 122.820 -0.182 0.000 1.930 230 A HA -0.220 4.100 4.320 0.000 0.000 0.217 230 A C 1.891 179.435 177.584 -0.066 0.000 1.175 230 A CA 1.558 53.487 52.037 -0.178 0.000 0.627 230 A CB -0.624 18.208 19.000 -0.281 0.000 0.815 230 A HN 0.622 nan 8.150 nan 0.000 0.443 231 E N -0.263 119.931 120.200 -0.010 0.000 2.072 231 E HA -0.168 4.183 4.350 0.000 0.000 0.191 231 E C 1.983 178.588 176.600 0.008 0.000 0.985 231 E CA 1.825 58.243 56.400 0.030 0.000 0.801 231 E CB -0.104 29.662 29.700 0.110 0.000 0.750 231 E HN 0.703 nan 8.360 nan 0.000 0.452 232 T N -3.657 110.895 114.554 -0.003 0.000 3.051 232 T HA 0.217 4.568 4.350 0.000 0.000 0.255 232 T C 1.530 176.216 174.700 -0.023 0.000 1.085 232 T CA 0.611 62.701 62.100 -0.016 0.000 1.109 232 T CB 0.352 69.205 68.868 -0.025 0.000 0.921 232 T HN 0.346 nan 8.240 nan 0.000 0.488 233 G N 1.181 109.962 108.800 -0.032 0.000 2.153 233 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 233 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 233 G C -0.280 174.599 174.900 -0.036 0.000 0.994 233 G CA 0.298 45.377 45.100 -0.034 0.000 0.698 233 G HN 0.677 nan 8.290 nan 0.000 0.521 234 E N -0.824 119.350 120.200 -0.043 0.000 2.256 234 E HA 0.521 4.871 4.350 0.000 0.000 0.267 234 E C 0.080 176.645 176.600 -0.060 0.000 0.892 234 E CA -1.115 55.254 56.400 -0.053 0.000 0.775 234 E CB 2.550 32.213 29.700 -0.061 0.000 1.207 234 E HN 0.052 nan 8.360 nan 0.000 0.420 235 V N 3.724 123.598 119.914 -0.066 0.000 2.529 235 V HA 0.011 4.131 4.120 0.000 0.000 0.292 235 V C 0.239 176.286 176.094 -0.078 0.000 1.028 235 V CA 0.419 62.684 62.300 -0.057 0.000 1.074 235 V CB 0.024 31.815 31.823 -0.053 0.000 0.958 235 V HN 0.491 nan 8.190 nan 0.000 0.481 236 K N 3.199 123.582 120.400 -0.028 0.000 2.295 236 K HA 0.850 5.170 4.320 0.000 0.000 0.239 236 K C 0.063 176.725 176.600 0.104 0.000 0.991 236 K CA -0.444 55.837 56.287 -0.010 0.000 0.845 236 K CB 2.375 34.889 32.500 0.023 0.000 1.197 236 K HN 0.824 nan 8.250 nan 0.000 0.441 237 G N -0.045 108.883 108.800 0.212 0.000 2.684 237 G HA2 0.409 4.369 3.960 0.000 0.000 0.290 237 G HA3 0.409 4.369 3.960 0.000 0.000 0.290 237 G C -1.930 173.208 174.900 0.397 0.000 1.425 237 G CA -0.271 45.059 45.100 0.383 0.000 0.822 237 G HN 0.565 nan 8.290 nan 0.000 0.482 238 H N 0.103 119.284 119.070 0.185 0.000 2.966 238 H HA 0.320 4.876 4.556 0.000 0.000 0.347 238 H C -1.329 174.037 175.328 0.064 0.000 1.048 238 H CA -0.590 55.485 56.048 0.045 0.000 1.295 238 H CB 1.429 31.222 29.762 0.051 0.000 1.744 238 H HN 0.380 nan 8.280 nan 0.000 0.513 239 Y N 5.498 125.576 120.300 -0.370 0.000 2.624 239 Y HA 0.157 4.707 4.550 0.000 0.000 0.354 239 Y C 0.740 176.544 175.900 -0.161 0.000 1.051 239 Y CA -0.708 57.233 58.100 -0.265 0.000 1.377 239 Y CB -0.517 37.737 38.460 -0.345 0.000 1.168 239 Y HN 0.313 nan 8.280 nan 0.000 0.525 240 L N 3.590 124.857 121.223 0.074 0.000 2.367 240 L HA 0.141 4.481 4.340 0.000 0.000 0.275 240 L C 0.664 177.550 176.870 0.026 0.000 1.129 240 L CA 0.042 54.826 54.840 -0.093 0.000 0.839 240 L CB 0.414 42.043 42.059 -0.717 0.000 1.133 240 L HN 0.628 nan 8.230 nan 0.000 0.453 241 N N 1.764 120.562 118.700 0.165 0.000 2.411 241 N HA 0.205 4.945 4.740 0.000 0.000 0.259 241 N C 0.568 176.228 175.510 0.250 0.000 1.103 241 N CA -0.122 53.048 53.050 0.199 0.000 0.954 241 N CB 1.128 39.718 38.487 0.171 0.000 1.085 241 N HN 0.769 nan 8.380 nan 0.000 0.485 242 A N 2.688 125.611 122.820 0.171 0.000 2.238 242 A HA 0.061 4.382 4.320 0.000 0.000 0.210 242 A C 0.732 178.341 177.584 0.042 0.000 1.179 242 A CA 0.074 52.154 52.037 0.072 0.000 0.827 242 A CB 0.010 19.018 19.000 0.014 0.000 0.856 242 A HN 0.589 nan 8.150 nan 0.000 0.488 243 T N 1.794 116.430 114.554 0.136 0.000 2.908 243 T HA 0.433 4.783 4.350 0.000 0.000 0.301 243 T C 0.215 174.912 174.700 -0.006 0.000 1.019 243 T CA 0.955 63.128 62.100 0.122 0.000 1.152 243 T CB 0.547 69.429 68.868 0.022 0.000 0.966 243 T HN 0.715 nan 8.240 nan 0.000 0.540 244 A N 2.488 125.297 122.820 -0.017 0.000 2.588 244 A HA 0.800 5.120 4.320 0.000 0.000 0.290 244 A C 1.281 178.832 177.584 -0.055 0.000 1.136 244 A CA -0.288 51.700 52.037 -0.083 0.000 0.681 244 A CB 0.642 19.542 19.000 -0.166 0.000 1.282 244 A HN 0.753 nan 8.150 nan 0.000 0.421 245 G N -0.773 107.988 108.800 -0.065 0.000 2.484 245 G HA2 0.349 4.309 3.960 0.000 0.000 0.218 245 G HA3 0.349 4.309 3.960 0.000 0.000 0.218 245 G C 0.667 175.542 174.900 -0.042 0.000 1.130 245 G CA 1.765 46.837 45.100 -0.046 0.000 0.784 245 G HN 1.626 nan 8.290 nan 0.000 0.543 246 T N -4.390 110.130 114.554 -0.057 0.000 2.896 246 T HA 0.290 4.640 4.350 0.000 0.000 0.297 246 T C 0.895 175.553 174.700 -0.070 0.000 1.108 246 T CA -0.251 61.817 62.100 -0.053 0.000 1.004 246 T CB 1.366 70.204 68.868 -0.051 0.000 1.159 246 T HN -0.087 nan 8.240 nan 0.000 0.499 247 C N 0.736 119.999 119.300 -0.061 0.000 2.413 247 C HA -0.028 4.432 4.460 0.000 0.000 0.277 247 C C 2.607 177.532 174.990 -0.108 0.000 1.265 247 C CA 1.003 59.972 59.018 -0.081 0.000 1.752 247 C CB -1.347 26.357 27.740 -0.060 0.000 1.998 247 C HN 1.015 nan 8.230 nan 0.000 0.489 248 E N 0.732 120.877 120.200 -0.091 0.000 2.072 248 E HA -0.140 4.210 4.350 0.000 0.000 0.191 248 E C 2.236 178.754 176.600 -0.136 0.000 0.985 248 E CA 0.880 57.221 56.400 -0.098 0.000 0.801 248 E CB -0.264 29.396 29.700 -0.067 0.000 0.750 248 E HN 0.498 nan 8.360 nan 0.000 0.452 249 E N 0.178 120.290 120.200 -0.147 0.000 2.072 249 E HA -0.133 4.217 4.350 0.000 0.000 0.191 249 E C 1.976 178.387 176.600 -0.313 0.000 0.985 249 E CA 0.671 56.940 56.400 -0.219 0.000 0.801 249 E CB -0.261 29.323 29.700 -0.195 0.000 0.750 249 E HN 0.304 nan 8.360 nan 0.000 0.452 250 M N -0.290 119.166 119.600 -0.241 0.000 2.082 250 M HA -0.221 4.259 4.480 0.000 0.000 0.258 250 M C 1.917 178.040 176.300 -0.294 0.000 1.069 250 M CA 1.486 56.638 55.300 -0.246 0.000 1.102 250 M CB -0.016 32.471 32.600 -0.188 0.000 1.336 250 M HN 0.050 nan 8.290 nan 0.000 0.404 251 M N -0.215 119.217 119.600 -0.280 0.000 2.175 251 M HA -0.163 4.317 4.480 0.000 0.000 0.264 251 M C 2.009 178.111 176.300 -0.330 0.000 1.063 251 M CA 1.600 56.691 55.300 -0.348 0.000 1.119 251 M CB -1.164 31.263 32.600 -0.287 0.000 1.377 251 M HN 0.267 nan 8.290 nan 0.000 0.415 252 K N 0.005 120.245 120.400 -0.268 0.000 2.063 252 K HA -0.159 4.161 4.320 0.000 0.000 0.208 252 K C 2.132 178.565 176.600 -0.278 0.000 1.048 252 K CA 1.480 57.644 56.287 -0.205 0.000 0.928 252 K CB 0.052 32.450 32.500 -0.171 0.000 0.713 252 K HN 0.249 nan 8.250 nan 0.000 0.442 253 R N -0.420 119.750 120.500 -0.551 0.000 2.066 253 R HA -0.072 4.268 4.340 0.000 0.000 0.232 253 R C 2.359 178.651 176.300 -0.014 0.000 1.131 253 R CA 1.229 56.966 56.100 -0.605 0.000 0.955 253 R CB -0.316 29.518 30.300 -0.776 0.000 0.851 253 R HN 0.185 nan 8.270 nan 0.000 0.432 254 A N 1.165 123.915 122.820 -0.116 0.000 1.902 254 A HA -0.048 4.273 4.320 0.000 0.000 0.217 254 A C 1.421 179.021 177.584 0.027 0.000 1.181 254 A CA 0.850 52.856 52.037 -0.051 0.000 0.623 254 A CB -0.492 18.340 19.000 -0.280 0.000 0.818 254 A HN 0.059 nan 8.150 nan 0.000 0.443 258 K N 0.541 121.068 120.400 0.212 0.000 2.032 258 K HA -0.223 4.097 4.320 0.000 0.000 0.209 258 K C 1.681 178.365 176.600 0.141 0.000 1.048 258 K CA 2.135 58.530 56.287 0.180 0.000 0.927 258 K CB -0.132 32.509 32.500 0.236 0.000 0.712 258 K HN 0.476 nan 8.250 nan 0.000 0.441 259 E N 0.543 120.832 120.200 0.148 0.000 2.085 259 E HA -0.151 4.199 4.350 0.000 0.000 0.194 259 E C 1.949 178.605 176.600 0.095 0.000 0.994 259 E CA 1.304 57.771 56.400 0.112 0.000 0.801 259 E CB -0.037 29.731 29.700 0.112 0.000 0.743 259 E HN 0.325 nan 8.360 nan 0.000 0.453 260 L N -1.243 120.049 121.223 0.115 0.000 2.465 260 L HA 0.078 4.419 4.340 0.000 0.000 0.224 260 L C 1.563 178.483 176.870 0.084 0.000 1.145 260 L CA 0.486 55.381 54.840 0.092 0.000 0.834 260 L CB -0.133 41.995 42.059 0.115 0.000 0.944 260 L HN 0.425 nan 8.230 nan 0.000 0.451 261 G N 0.477 109.331 108.800 0.091 0.000 2.148 261 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 261 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 261 G C 0.401 175.356 174.900 0.091 0.000 0.981 261 G CA 0.237 45.388 45.100 0.084 0.000 0.670 261 G HN 0.289 nan 8.290 nan 0.000 0.528 262 V N -1.391 118.580 119.914 0.095 0.000 2.637 262 V HA 0.611 4.731 4.120 0.000 0.000 0.296 262 V C -0.029 176.120 176.094 0.092 0.000 1.046 262 V CA -0.762 61.597 62.300 0.098 0.000 1.066 262 V CB 1.214 33.087 31.823 0.083 0.000 0.968 262 V HN 0.093 nan 8.190 nan 0.000 0.483 263 P HA 0.234 nan 4.420 nan 0.000 0.236 263 P C 0.110 177.444 177.300 0.057 0.000 1.177 263 P CA 0.665 63.813 63.100 0.079 0.000 0.773 263 P CB 0.403 32.166 31.700 0.104 0.000 0.878 264 I N -0.211 120.402 120.570 0.071 0.000 2.775 264 I HA 0.382 4.552 4.170 0.000 0.000 0.295 264 I C -1.190 174.943 176.117 0.026 0.000 1.287 264 I CA -1.602 59.704 61.300 0.010 0.000 1.029 264 I CB 2.346 40.322 38.000 -0.039 0.000 1.282 264 I HN -0.258 nan 8.210 nan 0.000 0.426 265 I N 4.290 124.852 120.570 -0.014 0.000 3.206 265 I HA 0.692 4.863 4.170 0.000 0.000 0.313 265 I C -0.913 175.203 176.117 -0.002 0.000 1.103 265 I CA -0.980 60.330 61.300 0.017 0.000 0.985 265 I CB 2.184 40.213 38.000 0.047 0.000 1.240 265 I HN 0.697 nan 8.210 nan 0.000 0.464 266 M N 1.452 121.100 119.600 0.081 0.000 2.690 266 M HA 0.650 5.131 4.480 0.000 0.000 0.302 266 M C -1.490 174.924 176.300 0.189 0.000 1.234 266 M CA -0.563 54.818 55.300 0.134 0.000 0.853 266 M CB 2.217 34.968 32.600 0.251 0.000 1.748 266 M HN 0.781 nan 8.290 nan 0.000 0.469 267 H N -0.296 118.808 119.070 0.056 0.000 2.894 267 H HA 0.458 5.015 4.556 0.000 0.000 0.367 267 H C -1.993 173.380 175.328 0.075 0.000 1.144 267 H CA -0.565 55.507 56.048 0.039 0.000 1.180 267 H CB 1.785 31.553 29.762 0.010 0.000 1.758 267 H HN 0.757 nan 8.280 nan 0.000 0.541 268 D N 4.904 125.021 120.400 -0.471 0.000 2.441 268 D HA 0.010 4.650 4.640 0.000 0.000 0.221 268 D C 0.731 176.712 176.300 -0.532 0.000 1.156 268 D CA -0.199 53.610 54.000 -0.319 0.000 0.896 268 D CB -0.010 40.654 40.800 -0.228 0.000 1.028 268 D HN 0.622 nan 8.370 nan 0.000 0.509 269 Y N 1.126 121.152 120.300 -0.457 0.000 2.352 269 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 269 Y C 1.337 176.951 175.900 -0.477 0.000 1.136 269 Y CA 0.782 58.630 58.100 -0.420 0.000 1.227 269 Y CB -0.451 37.852 38.460 -0.261 0.000 0.991 269 Y HN 0.228 nan 8.280 nan 0.000 0.545 270 L N 0.419 121.115 121.223 -0.879 0.000 2.127 270 L HA -0.049 4.291 4.340 0.000 0.000 0.203 270 L C 2.632 179.244 176.870 -0.429 0.000 1.080 270 L CA 1.497 55.856 54.840 -0.802 0.000 0.768 270 L CB -0.768 40.845 42.059 -0.743 0.000 0.924 270 L HN 0.405 nan 8.230 nan 0.000 0.444 271 T N -3.385 110.977 114.554 -0.319 0.000 2.942 271 T HA -0.013 4.337 4.350 0.000 0.000 0.265 271 T C 1.863 176.456 174.700 -0.178 0.000 1.062 271 T CA 0.836 62.812 62.100 -0.207 0.000 1.139 271 T CB -0.483 68.291 68.868 -0.157 0.000 0.883 271 T HN 0.326 nan 8.240 nan 0.000 0.468 272 G N 1.388 110.051 108.800 -0.229 0.000 2.395 272 G HA2 0.441 4.401 3.960 0.000 0.000 0.214 272 G HA3 0.441 4.401 3.960 0.000 0.000 0.214 272 G C 0.841 175.709 174.900 -0.054 0.000 1.177 272 G CA 0.225 45.266 45.100 -0.099 0.000 0.794 272 G HN 1.243 nan 8.290 nan 0.000 0.532 273 G N -1.988 106.723 108.800 -0.147 0.000 2.576 273 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 273 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 273 G C 0.084 174.935 174.900 -0.082 0.000 1.242 273 G CA -0.193 44.810 45.100 -0.162 0.000 0.819 273 G HN 0.082 nan 8.290 nan 0.000 0.655 274 F N 0.612 120.567 119.950 0.009 0.000 2.216 274 F HA -0.001 4.526 4.527 0.000 0.000 0.300 274 F C 3.067 178.890 175.800 0.038 0.000 1.085 274 F CA 2.283 60.297 58.000 0.024 0.000 1.326 274 F CB -0.473 38.486 39.000 -0.069 0.000 1.027 274 F HN 0.546 nan 8.300 nan 0.000 0.497 275 T N -0.343 114.331 114.554 0.200 0.000 2.737 275 T HA -0.139 4.211 4.350 0.000 0.000 0.265 275 T C 2.325 177.072 174.700 0.078 0.000 1.038 275 T CA 1.344 63.517 62.100 0.121 0.000 1.144 275 T CB -0.633 68.285 68.868 0.084 0.000 0.866 275 T HN 0.266 nan 8.240 nan 0.000 0.434 276 A N 2.047 124.907 122.820 0.066 0.000 1.902 276 A HA -0.134 4.186 4.320 0.000 0.000 0.217 276 A C 2.260 179.824 177.584 -0.035 0.000 1.181 276 A CA 1.562 53.606 52.037 0.011 0.000 0.623 276 A CB -0.760 18.259 19.000 0.032 0.000 0.818 276 A HN 0.521 nan 8.150 nan 0.000 0.443 277 N N -0.415 118.341 118.700 0.093 0.000 2.120 277 N HA -0.139 4.601 4.740 0.000 0.000 0.188 277 N C 1.612 177.151 175.510 0.049 0.000 1.024 277 N CA 2.023 55.129 53.050 0.093 0.000 0.852 277 N CB -0.187 38.475 38.487 0.291 0.000 1.003 277 N HN 0.431 nan 8.380 nan 0.000 0.424 278 T N 0.085 114.698 114.554 0.098 0.000 2.746 278 T HA -0.057 4.293 4.350 0.000 0.000 0.267 278 T C 2.122 176.840 174.700 0.030 0.000 1.039 278 T CA 1.281 63.428 62.100 0.079 0.000 1.142 278 T CB -0.344 68.588 68.868 0.107 0.000 0.866 278 T HN 0.198 nan 8.240 nan 0.000 0.444 279 S N 1.218 116.925 115.700 0.012 0.000 2.370 279 S HA -0.069 4.401 4.470 0.000 0.000 0.226 279 S C 1.933 176.531 174.600 -0.002 0.000 1.033 279 S CA 0.861 59.060 58.200 -0.001 0.000 1.011 279 S CB -0.489 62.697 63.200 -0.024 0.000 0.852 279 S HN 0.256 nan 8.310 nan 0.000 0.457 280 L N 1.652 122.836 121.223 -0.065 0.000 2.056 280 L HA 0.062 4.403 4.340 0.000 0.000 0.207 280 L C 2.349 179.229 176.870 0.017 0.000 1.078 280 L CA 1.769 56.568 54.840 -0.069 0.000 0.749 280 L CB -1.036 40.868 42.059 -0.259 0.000 0.901 280 L HN 0.241 nan 8.230 nan 0.000 0.433 281 A N -0.240 122.574 122.820 -0.010 0.000 1.908 281 A HA -0.213 4.107 4.320 0.000 0.000 0.218 281 A C 2.276 179.851 177.584 -0.016 0.000 1.181 281 A CA 2.197 54.225 52.037 -0.015 0.000 0.627 281 A CB -0.902 18.085 19.000 -0.022 0.000 0.818 281 A HN 0.501 nan 8.150 nan 0.000 0.445 282 I N -2.137 118.436 120.570 0.005 0.000 2.226 282 I HA -0.269 3.901 4.170 0.000 0.000 0.245 282 I C 2.462 178.582 176.117 0.005 0.000 1.100 282 I CA 1.797 63.094 61.300 -0.005 0.000 1.374 282 I CB -0.401 37.605 38.000 0.009 0.000 1.057 282 I HN 0.556 nan 8.210 nan 0.000 0.413 283 Y N 0.907 121.178 120.300 -0.048 0.000 2.181 283 Y HA -0.325 4.225 4.550 0.000 0.000 0.288 283 Y C 2.705 178.591 175.900 -0.024 0.000 1.146 283 Y CA 1.634 59.713 58.100 -0.035 0.000 1.164 283 Y CB -0.402 38.035 38.460 -0.039 0.000 0.982 283 Y HN 0.189 nan 8.280 nan 0.000 0.515 284 C N 0.210 119.536 119.300 0.042 0.000 2.429 284 C HA -0.141 4.319 4.460 0.000 0.000 0.277 284 C C 2.750 177.684 174.990 -0.093 0.000 1.262 284 C CA 1.433 60.450 59.018 -0.002 0.000 1.733 284 C CB -1.215 26.559 27.740 0.056 0.000 2.010 284 C HN 0.591 nan 8.230 nan 0.000 0.483 285 R N 1.823 122.223 120.500 -0.167 0.000 2.083 285 R HA -0.110 4.230 4.340 0.000 0.000 0.237 285 R C 1.433 177.638 176.300 -0.159 0.000 1.137 285 R CA 2.056 58.015 56.100 -0.234 0.000 0.951 285 R CB -0.868 29.314 30.300 -0.196 0.000 0.851 285 R HN 0.422 nan 8.270 nan 0.000 0.434 286 D N -0.388 119.904 120.400 -0.181 0.000 2.310 286 D HA -0.048 4.592 4.640 0.000 0.000 0.212 286 D C 0.393 176.561 176.300 -0.220 0.000 0.965 286 D CA 0.868 54.757 54.000 -0.185 0.000 0.879 286 D CB 0.032 40.711 40.800 -0.203 0.000 0.921 286 D HN 0.361 nan 8.370 nan 0.000 0.510 287 N N -0.992 117.546 118.700 -0.270 0.000 2.160 287 N HA 0.117 4.857 4.740 0.000 0.000 0.226 287 N C 0.837 176.307 175.510 -0.067 0.000 1.256 287 N CA 0.397 53.307 53.050 -0.234 0.000 0.890 287 N CB 1.869 40.066 38.487 -0.485 0.000 1.116 287 N HN 0.065 nan 8.380 nan 0.000 0.517 288 G N 1.727 110.550 108.800 0.038 0.000 2.198 288 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 288 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 288 G C -0.048 174.913 174.900 0.101 0.000 1.025 288 G CA 0.098 45.294 45.100 0.160 0.000 0.769 288 G HN 0.265 nan 8.290 nan 0.000 0.507 289 L N 0.184 121.496 121.223 0.149 0.000 2.305 289 L HA 0.443 4.783 4.340 0.000 0.000 0.281 289 L C 1.254 178.209 176.870 0.141 0.000 1.085 289 L CA -0.825 54.079 54.840 0.106 0.000 0.813 289 L CB 0.911 43.042 42.059 0.119 0.000 1.157 289 L HN 0.089 nan 8.230 nan 0.000 0.436 290 L N 4.170 125.389 121.223 -0.007 0.000 2.439 290 L HA 0.177 4.517 4.340 0.000 0.000 0.269 290 L C -0.312 176.504 176.870 -0.090 0.000 1.179 290 L CA -0.193 54.619 54.840 -0.046 0.000 0.828 290 L CB 0.821 42.784 42.059 -0.159 0.000 1.106 290 L HN 0.391 nan 8.230 nan 0.000 0.467 291 L N 3.019 124.161 121.223 -0.135 0.000 2.372 291 L HA 0.345 4.685 4.340 0.000 0.000 0.273 291 L C -0.578 176.102 176.870 -0.317 0.000 0.989 291 L CA -0.263 54.479 54.840 -0.164 0.000 0.841 291 L CB 1.073 43.090 42.059 -0.069 0.000 1.225 291 L HN 0.471 nan 8.230 nan 0.000 0.414 292 H N 5.443 124.204 119.070 -0.516 0.000 2.562 292 H HA 0.553 5.109 4.556 0.000 0.000 0.314 292 H C -0.825 174.375 175.328 -0.214 0.000 1.079 292 H CA -0.485 55.207 56.048 -0.594 0.000 1.349 292 H CB 0.746 29.842 29.762 -1.110 0.000 1.432 292 H HN 0.513 nan 8.280 nan 0.000 0.479 293 I N 5.853 126.085 120.570 -0.563 0.000 2.339 293 I HA 0.106 4.277 4.170 0.000 0.000 0.290 293 I C 0.227 176.172 176.117 -0.287 0.000 0.994 293 I CA -0.376 60.736 61.300 -0.313 0.000 1.191 293 I CB 0.757 38.569 38.000 -0.314 0.000 1.343 293 I HN 0.729 nan 8.210 nan 0.000 0.458 294 H N 7.537 126.516 119.070 -0.152 0.000 2.502 294 H HA 0.300 4.856 4.556 0.000 0.000 0.327 294 H C 0.450 175.735 175.328 -0.072 0.000 1.099 294 H CA -0.357 55.559 56.048 -0.219 0.000 1.323 294 H CB 1.425 31.102 29.762 -0.141 0.000 1.450 294 H HN 0.586 nan 8.280 nan 0.000 0.502 295 R N 3.111 123.389 120.500 -0.371 0.000 2.515 295 R HA 0.378 4.718 4.340 0.000 0.000 0.294 295 R C 0.210 176.518 176.300 0.014 0.000 1.021 295 R CA -0.360 55.731 56.100 -0.014 0.000 1.081 295 R CB 0.004 30.280 30.300 -0.040 0.000 1.263 295 R HN 0.398 nan 8.270 nan 0.000 0.557 296 A N 1.723 124.644 122.820 0.168 0.000 2.615 296 A HA -0.053 4.267 4.320 0.000 0.000 0.240 296 A C 0.972 178.553 177.584 -0.006 0.000 1.003 296 A CA 1.247 53.380 52.037 0.160 0.000 0.778 296 A CB -0.285 18.794 19.000 0.133 0.000 0.907 296 A HN 0.863 nan 8.150 nan 0.000 0.507 297 M N 0.261 119.841 119.600 -0.033 0.000 3.007 297 M HA -0.309 4.171 4.480 0.000 0.000 0.210 297 M C 1.031 177.263 176.300 -0.113 0.000 0.585 297 M CA 1.959 57.201 55.300 -0.096 0.000 0.804 297 M CB -1.974 30.556 32.600 -0.118 0.000 2.870 297 M HN 1.294 nan 8.290 nan 0.000 0.297 298 H N -0.821 118.182 119.070 -0.112 0.000 2.387 298 H HA 0.232 4.788 4.556 0.000 0.000 0.299 298 H C 1.704 177.000 175.328 -0.055 0.000 1.099 298 H CA 2.001 58.012 56.048 -0.062 0.000 1.315 298 H CB -0.495 29.269 29.762 0.003 0.000 1.380 298 H HN 0.490 nan 8.280 nan 0.000 0.513 299 A N 1.078 123.358 122.820 -0.901 0.000 2.119 299 A HA 0.027 4.347 4.320 0.000 0.000 0.217 299 A C 2.451 179.881 177.584 -0.257 0.000 1.153 299 A CA 0.943 52.615 52.037 -0.608 0.000 0.692 299 A CB -0.661 17.967 19.000 -0.620 0.000 0.799 299 A HN 0.359 nan 8.150 nan 0.000 0.458 300 V N -0.292 119.504 119.914 -0.196 0.000 2.490 300 V HA -0.233 3.887 4.120 0.000 0.000 0.250 300 V C 2.171 178.231 176.094 -0.056 0.000 1.061 300 V CA 2.104 64.342 62.300 -0.102 0.000 1.064 300 V CB -0.474 31.298 31.823 -0.085 0.000 0.670 300 V HN 0.618 nan 8.190 nan 0.000 0.461 301 I N 0.345 120.881 120.570 -0.057 0.000 3.172 301 I HA 0.005 4.175 4.170 0.000 0.000 0.278 301 I C 1.637 177.756 176.117 0.003 0.000 1.174 301 I CA 0.968 62.259 61.300 -0.015 0.000 1.445 301 I CB 0.016 38.016 38.000 0.000 0.000 1.175 301 I HN 0.444 nan 8.210 nan 0.000 0.447 302 D N -0.500 119.892 120.400 -0.014 0.000 2.433 302 D HA -0.018 4.622 4.640 0.000 0.000 0.211 302 D C 1.807 178.088 176.300 -0.032 0.000 1.114 302 D CA -0.046 53.952 54.000 -0.004 0.000 0.837 302 D CB 0.049 40.884 40.800 0.058 0.000 0.984 302 D HN -0.072 nan 8.370 nan 0.000 0.505 303 R N 0.260 120.737 120.500 -0.038 0.000 2.062 303 R HA 0.050 4.391 4.340 0.000 0.000 0.229 303 R C 0.479 176.795 176.300 0.026 0.000 1.128 303 R CA 1.124 57.208 56.100 -0.027 0.000 0.960 303 R CB -0.139 30.128 30.300 -0.055 0.000 0.855 303 R HN 0.050 nan 8.270 nan 0.000 0.432 304 Q N 0.567 120.397 119.800 0.050 0.000 2.288 304 Q HA 0.061 4.401 4.340 0.000 0.000 0.254 304 Q C 0.389 176.455 176.000 0.109 0.000 0.932 304 Q CA 0.111 55.962 55.803 0.079 0.000 0.902 304 Q CB 1.283 30.076 28.738 0.090 0.000 1.203 304 Q HN 0.243 nan 8.270 nan 0.000 0.415 305 R N 2.289 122.854 120.500 0.109 0.000 2.120 305 R HA -0.143 4.197 4.340 0.000 0.000 0.234 305 R C 1.307 177.680 176.300 0.122 0.000 1.123 305 R CA 1.667 57.841 56.100 0.123 0.000 0.975 305 R CB 0.281 30.643 30.300 0.103 0.000 0.866 305 R HN 0.660 nan 8.270 nan 0.000 0.446 306 N N -1.190 117.585 118.700 0.126 0.000 2.392 306 N HA -0.101 4.639 4.740 0.000 0.000 0.177 306 N C -0.364 175.271 175.510 0.208 0.000 1.066 306 N CA 0.655 53.786 53.050 0.136 0.000 0.895 306 N CB 0.133 38.689 38.487 0.115 0.000 0.988 306 N HN 0.257 nan 8.380 nan 0.000 0.457 307 H N -1.442 117.695 119.070 0.111 0.000 3.026 307 H HA 0.560 5.116 4.556 0.000 0.000 0.352 307 H C 0.088 175.516 175.328 0.168 0.000 1.090 307 H CA 0.388 56.531 56.048 0.160 0.000 1.268 307 H CB 1.413 31.257 29.762 0.137 0.000 1.816 307 H HN 0.316 nan 8.280 nan 0.000 0.518 308 G N 2.618 111.355 108.800 -0.106 0.000 2.250 308 G HA2 -0.016 3.945 3.960 0.000 0.000 0.196 308 G HA3 -0.016 3.945 3.960 0.000 0.000 0.196 308 G C -1.517 173.385 174.900 0.003 0.000 1.308 308 G CA -0.289 44.781 45.100 -0.050 0.000 1.207 308 G HN 0.643 nan 8.290 nan 0.000 0.505 309 I N 0.967 121.529 120.570 -0.013 0.000 2.499 309 I HA 0.341 4.511 4.170 0.000 0.000 0.288 309 I C 0.169 176.322 176.117 0.059 0.000 1.048 309 I CA -0.889 60.413 61.300 0.003 0.000 1.062 309 I CB 2.021 39.981 38.000 -0.065 0.000 1.238 309 I HN 0.665 nan 8.210 nan 0.000 0.426 310 H N 4.634 123.719 119.070 0.024 0.000 2.871 310 H HA -0.009 4.547 4.556 0.000 0.000 0.355 310 H C 0.420 175.804 175.328 0.092 0.000 1.092 310 H CA 0.734 56.831 56.048 0.081 0.000 1.420 310 H CB 1.052 30.857 29.762 0.072 0.000 1.400 310 H HN 0.652 nan 8.280 nan 0.000 0.604 311 F N 5.001 124.698 119.950 -0.421 0.000 2.202 311 F HA -0.200 4.327 4.527 0.000 0.000 0.301 311 F C 2.611 178.345 175.800 -0.111 0.000 1.082 311 F CA 1.663 59.506 58.000 -0.261 0.000 1.313 311 F CB -0.116 38.579 39.000 -0.508 0.000 1.024 311 F HN 0.672 nan 8.300 nan 0.000 0.495 312 R N -0.264 120.313 120.500 0.129 0.000 2.127 312 R HA -0.127 4.213 4.340 0.000 0.000 0.238 312 R C 1.781 178.049 176.300 -0.054 0.000 1.134 312 R CA 1.962 58.086 56.100 0.039 0.000 0.975 312 R CB -1.453 29.040 30.300 0.322 0.000 0.865 312 R HN 0.301 nan 8.270 nan 0.000 0.447 313 V N 1.984 121.901 119.914 0.006 0.000 2.379 313 V HA -0.157 3.964 4.120 0.000 0.000 0.245 313 V C 2.509 178.639 176.094 0.061 0.000 1.044 313 V CA 1.460 63.775 62.300 0.026 0.000 1.036 313 V CB -0.405 31.419 31.823 0.001 0.000 0.664 313 V HN 0.277 nan 8.190 nan 0.000 0.453 314 L N 0.235 121.450 121.223 -0.014 0.000 2.127 314 L HA -0.168 4.172 4.340 0.000 0.000 0.211 314 L C 2.661 179.438 176.870 -0.155 0.000 1.089 314 L CA 1.543 56.418 54.840 0.059 0.000 0.757 314 L CB -0.810 41.281 42.059 0.053 0.000 0.899 314 L HN 0.381 nan 8.230 nan 0.000 0.434 315 A N 0.019 122.476 122.820 -0.605 0.000 1.898 315 A HA -0.134 4.186 4.320 0.000 0.000 0.214 315 A C 2.351 179.820 177.584 -0.193 0.000 1.183 315 A CA 1.075 52.784 52.037 -0.547 0.000 0.622 315 A CB -0.206 18.366 19.000 -0.713 0.000 0.824 315 A HN 0.255 nan 8.150 nan 0.000 0.444 316 K N -0.088 120.292 120.400 -0.034 0.000 2.057 316 K HA -0.102 4.218 4.320 0.000 0.000 0.207 316 K C 2.308 178.954 176.600 0.076 0.000 1.049 316 K CA 1.185 57.579 56.287 0.178 0.000 0.931 316 K CB -0.345 32.297 32.500 0.236 0.000 0.714 316 K HN 0.429 nan 8.250 nan 0.000 0.440 317 A N 2.026 124.867 122.820 0.035 0.000 1.902 317 A HA -0.153 4.167 4.320 0.000 0.000 0.217 317 A C 2.078 179.636 177.584 -0.044 0.000 1.181 317 A CA 1.036 53.025 52.037 -0.080 0.000 0.623 317 A CB -0.561 18.357 19.000 -0.137 0.000 0.818 317 A HN 0.236 nan 8.150 nan 0.000 0.443 318 L N -0.311 120.910 121.223 -0.003 0.000 2.046 318 L HA -0.154 4.186 4.340 0.000 0.000 0.208 318 L C 2.503 179.238 176.870 -0.224 0.000 1.077 318 L CA 2.418 57.132 54.840 -0.211 0.000 0.747 318 L CB -0.870 40.792 42.059 -0.662 0.000 0.896 318 L HN 0.552 nan 8.230 nan 0.000 0.432 319 R N -0.501 119.852 120.500 -0.245 0.000 2.091 319 R HA -0.207 4.133 4.340 0.000 0.000 0.238 319 R C 2.342 178.488 176.300 -0.258 0.000 1.136 319 R CA 2.034 57.940 56.100 -0.323 0.000 0.959 319 R CB -0.155 29.802 30.300 -0.572 0.000 0.856 319 R HN 0.361 nan 8.270 nan 0.000 0.437 320 M N -0.888 118.573 119.600 -0.232 0.000 2.099 320 M HA -0.129 4.351 4.480 0.000 0.000 0.262 320 M C 2.532 178.735 176.300 -0.161 0.000 1.067 320 M CA 1.852 56.934 55.300 -0.364 0.000 1.124 320 M CB -0.267 31.855 32.600 -0.796 0.000 1.353 320 M HN 0.170 nan 8.290 nan 0.000 0.410 321 S N -0.358 115.294 115.700 -0.080 0.000 2.368 321 S HA 0.068 4.538 4.470 0.000 0.000 0.225 321 S C 0.833 175.457 174.600 0.040 0.000 1.030 321 S CA 1.297 59.544 58.200 0.078 0.000 0.999 321 S CB -0.333 62.998 63.200 0.218 0.000 0.844 321 S HN 0.661 nan 8.310 nan 0.000 0.459 322 G N -1.612 107.162 108.800 -0.043 0.000 2.760 322 G HA2 0.428 4.388 3.960 0.000 0.000 0.540 322 G HA3 0.428 4.388 3.960 0.000 0.000 0.540 322 G C -0.371 174.460 174.900 -0.114 0.000 1.476 322 G CA -0.426 44.628 45.100 -0.076 0.000 0.949 322 G HN 1.015 nan 8.290 nan 0.000 0.633 323 G N 0.625 109.337 108.800 -0.147 0.000 2.691 323 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 323 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 323 G C -0.116 174.703 174.900 -0.134 0.000 1.471 323 G CA 0.152 45.156 45.100 -0.160 0.000 0.912 323 G HN 0.342 nan 8.290 nan 0.000 0.553 324 D N -0.136 120.194 120.400 -0.116 0.000 2.183 324 D HA 0.064 4.704 4.640 0.000 0.000 0.205 324 D C 0.504 176.851 176.300 0.079 0.000 0.962 324 D CA 1.177 55.154 54.000 -0.039 0.000 0.849 324 D CB 0.227 40.994 40.800 -0.055 0.000 0.978 324 D HN 0.590 nan 8.370 nan 0.000 0.488 325 H N -0.987 117.958 119.070 -0.209 0.000 2.679 325 H HA 0.560 5.116 4.556 0.000 0.000 0.367 325 H C -1.037 174.098 175.328 -0.321 0.000 1.162 325 H CA -1.114 54.787 56.048 -0.246 0.000 1.181 325 H CB 2.666 32.260 29.762 -0.281 0.000 1.693 325 H HN -0.120 nan 8.280 nan 0.000 0.538 326 L N 1.487 122.640 121.223 -0.118 0.000 2.493 326 L HA 0.218 4.558 4.340 0.000 0.000 0.265 326 L C -0.829 176.021 176.870 -0.033 0.000 0.954 326 L CA -0.401 54.362 54.840 -0.128 0.000 0.844 326 L CB 1.607 43.595 42.059 -0.119 0.000 1.302 326 L HN 0.711 nan 8.230 nan 0.000 0.405 327 H N 2.574 121.521 119.070 -0.204 0.000 3.001 327 H HA 0.142 4.698 4.556 0.000 0.000 0.334 327 H C 0.288 175.532 175.328 -0.139 0.000 1.034 327 H CA 0.831 56.764 56.048 -0.192 0.000 1.420 327 H CB 0.916 30.498 29.762 -0.300 0.000 1.405 327 H HN 0.765 nan 8.280 nan 0.000 0.593 328 S N 1.786 117.488 115.700 0.004 0.000 2.603 328 S HA 0.296 4.766 4.470 0.000 0.000 0.232 328 S C 1.017 175.751 174.600 0.222 0.000 1.016 328 S CA 0.033 58.377 58.200 0.240 0.000 0.976 328 S CB 0.991 64.404 63.200 0.355 0.000 0.921 328 S HN 1.097 nan 8.310 nan 0.000 0.516 329 G N 1.469 110.271 108.800 0.004 0.000 2.796 329 G HA2 -0.144 3.816 3.960 0.000 0.000 0.571 329 G HA3 -0.144 3.816 3.960 0.000 0.000 0.571 329 G C 0.309 175.262 174.900 0.089 0.000 1.370 329 G CA 0.258 45.377 45.100 0.033 0.000 0.856 329 G HN 1.078 nan 8.290 nan 0.000 0.538 330 T N -3.570 111.024 114.554 0.066 0.000 2.975 330 T HA 0.461 4.811 4.350 0.000 0.000 0.261 330 T C 1.800 176.573 174.700 0.122 0.000 0.984 330 T CA 1.248 63.403 62.100 0.091 0.000 0.911 330 T CB 0.456 69.259 68.868 -0.108 0.000 1.127 330 T HN 2.284 nan 8.240 nan 0.000 0.514 331 V N 0.987 120.944 119.914 0.071 0.000 0.489 331 V HA -0.343 3.777 4.120 0.000 0.000 0.092 331 V C 2.098 178.201 176.094 0.014 0.000 2.367 331 V CA 2.140 64.459 62.300 0.031 0.000 3.630 331 V CB -2.002 29.816 31.823 -0.008 0.000 0.914 331 V HN 0.740 nan 8.190 nan 0.000 0.957 332 V N -1.193 118.703 119.914 -0.030 0.000 3.650 332 V HA 0.655 4.775 4.120 0.000 0.000 0.271 332 V C 1.314 177.308 176.094 -0.167 0.000 1.281 332 V CA 1.268 63.533 62.300 -0.058 0.000 1.120 332 V CB -0.100 31.692 31.823 -0.051 0.000 0.856 332 V HN 0.903 nan 8.190 nan 0.000 0.443 333 G N 1.437 110.090 108.800 -0.245 0.000 2.504 333 G HA2 0.251 4.211 3.960 0.000 0.000 0.257 333 G HA3 0.251 4.211 3.960 0.000 0.000 0.257 333 G C 0.765 175.367 174.900 -0.495 0.000 1.451 333 G CA 0.069 44.946 45.100 -0.372 0.000 1.059 333 G HN 0.514 nan 8.290 nan 0.000 0.550 334 K N -1.258 118.628 120.400 -0.856 0.000 2.366 334 K HA 0.151 4.471 4.320 0.000 0.000 0.198 334 K C 0.179 176.566 176.600 -0.355 0.000 1.044 334 K CA 0.359 56.098 56.287 -0.915 0.000 0.973 334 K CB -0.211 31.738 32.500 -0.919 0.000 0.767 334 K HN 0.168 nan 8.250 nan 0.000 0.475 335 L N 1.694 122.771 121.223 -0.243 0.000 2.334 335 L HA 0.314 4.654 4.340 0.000 0.000 0.272 335 L C -0.045 176.784 176.870 -0.068 0.000 1.020 335 L CA -0.936 53.823 54.840 -0.135 0.000 0.812 335 L CB 1.745 43.743 42.059 -0.102 0.000 1.264 335 L HN 0.076 nan 8.230 nan 0.000 0.439 336 E N 0.570 120.747 120.200 -0.038 0.000 2.398 336 E HA 0.489 4.840 4.350 0.000 0.000 0.263 336 E C -0.359 176.269 176.600 0.047 0.000 1.046 336 E CA 0.009 56.417 56.400 0.013 0.000 0.908 336 E CB 0.760 30.467 29.700 0.012 0.000 0.963 336 E HN 0.752 nan 8.360 nan 0.000 0.431 337 G N 3.962 112.809 108.800 0.078 0.000 1.974 337 G HA2 -0.025 3.936 3.960 0.000 0.000 0.303 337 G HA3 -0.025 3.936 3.960 0.000 0.000 0.303 337 G C -1.081 173.876 174.900 0.096 0.000 2.080 337 G CA -0.741 44.434 45.100 0.124 0.000 0.896 337 G HN 0.461 nan 8.290 nan 0.000 0.514 338 E N 2.271 122.536 120.200 0.109 0.000 2.383 338 E HA 0.153 4.503 4.350 0.000 0.000 0.264 338 E C 1.452 178.060 176.600 0.012 0.000 1.050 338 E CA -0.581 55.860 56.400 0.068 0.000 0.896 338 E CB 1.056 30.809 29.700 0.087 0.000 0.982 338 E HN 0.576 nan 8.360 nan 0.000 0.424 339 R N 3.044 123.533 120.500 -0.019 0.000 2.097 339 R HA -0.191 4.150 4.340 0.000 0.000 0.236 339 R C 1.505 177.738 176.300 -0.111 0.000 1.135 339 R CA 1.819 57.872 56.100 -0.079 0.000 0.934 339 R CB 0.037 30.299 30.300 -0.064 0.000 0.846 339 R HN 0.514 nan 8.270 nan 0.000 0.431 340 E N 0.094 120.254 120.200 -0.066 0.000 2.072 340 E HA -0.125 4.225 4.350 0.000 0.000 0.191 340 E C 2.171 178.724 176.600 -0.078 0.000 0.985 340 E CA 1.052 57.410 56.400 -0.070 0.000 0.801 340 E CB -0.390 29.288 29.700 -0.037 0.000 0.750 340 E HN 0.209 nan 8.360 nan 0.000 0.452 341 V N 1.583 121.484 119.914 -0.021 0.000 2.282 341 V HA -0.284 3.836 4.120 0.000 0.000 0.249 341 V C 2.392 178.372 176.094 -0.190 0.000 1.057 341 V CA 2.326 64.656 62.300 0.049 0.000 1.032 341 V CB -0.900 31.069 31.823 0.242 0.000 0.645 341 V HN 0.304 nan 8.190 nan 0.000 0.447 342 T N 0.249 114.577 114.554 -0.378 0.000 2.708 342 T HA -0.131 4.219 4.350 0.000 0.000 0.266 342 T C 1.876 176.097 174.700 -0.798 0.000 1.037 342 T CA 1.570 63.101 62.100 -0.948 0.000 1.146 342 T CB -0.320 68.294 68.868 -0.423 0.000 0.865 342 T HN 0.305 nan 8.240 nan 0.000 0.435 343 L N 0.709 121.680 121.223 -0.420 0.000 2.079 343 L HA -0.041 4.299 4.340 0.000 0.000 0.210 343 L C 2.977 179.729 176.870 -0.197 0.000 1.081 343 L CA 1.301 55.970 54.840 -0.285 0.000 0.752 343 L CB -1.052 40.887 42.059 -0.201 0.000 0.896 343 L HN 0.363 nan 8.230 nan 0.000 0.433 344 G N 1.082 109.780 108.800 -0.170 0.000 2.459 344 G HA2 -0.328 3.633 3.960 0.000 0.000 0.217 344 G HA3 -0.328 3.633 3.960 0.000 0.000 0.217 344 G C 1.316 176.253 174.900 0.062 0.000 1.183 344 G CA 1.107 46.186 45.100 -0.036 0.000 0.776 344 G HN 0.483 nan 8.290 nan 0.000 0.552 345 F N 0.725 120.760 119.950 0.142 0.000 2.456 345 F HA 0.222 4.749 4.527 0.000 0.000 0.298 345 F C 2.228 178.118 175.800 0.151 0.000 1.104 345 F CA 0.110 58.210 58.000 0.168 0.000 1.435 345 F CB -0.927 38.218 39.000 0.241 0.000 1.078 345 F HN -0.003 nan 8.300 nan 0.000 0.546 346 V N 1.437 121.418 119.914 0.112 0.000 2.287 346 V HA -0.285 3.835 4.120 0.000 0.000 0.248 346 V C 2.189 178.361 176.094 0.129 0.000 1.053 346 V CA 2.399 64.797 62.300 0.162 0.000 1.027 346 V CB -0.727 31.134 31.823 0.062 0.000 0.646 346 V HN 0.248 nan 8.190 nan 0.000 0.447 347 D N 0.003 120.456 120.400 0.088 0.000 2.117 347 D HA -0.122 4.518 4.640 0.000 0.000 0.197 347 D C 2.111 178.501 176.300 0.150 0.000 0.987 347 D CA 1.166 55.225 54.000 0.098 0.000 0.829 347 D CB -0.294 40.553 40.800 0.078 0.000 0.961 347 D HN 0.337 nan 8.370 nan 0.000 0.460 348 L N -0.180 121.168 121.223 0.208 0.000 2.191 348 L HA -0.123 4.217 4.340 0.000 0.000 0.212 348 L C 2.434 179.408 176.870 0.174 0.000 1.103 348 L CA 0.746 55.771 54.840 0.307 0.000 0.769 348 L CB -0.254 42.007 42.059 0.336 0.000 0.908 348 L HN 0.060 nan 8.230 nan 0.000 0.438 349 M N -1.399 118.251 119.600 0.083 0.000 2.236 349 M HA -0.097 4.384 4.480 0.000 0.000 0.266 349 M C 2.258 178.459 176.300 -0.165 0.000 1.070 349 M CA 1.542 56.797 55.300 -0.075 0.000 1.137 349 M CB -0.052 32.575 32.600 0.044 0.000 1.378 349 M HN 0.109 nan 8.290 nan 0.000 0.426 350 R N -0.542 119.924 120.500 -0.055 0.000 2.167 350 R HA 0.101 4.441 4.340 0.000 0.000 0.201 350 R C -0.035 176.240 176.300 -0.042 0.000 1.024 350 R CA 0.307 56.379 56.100 -0.048 0.000 1.053 350 R CB 0.262 30.574 30.300 0.020 0.000 0.987 350 R HN 0.248 nan 8.270 nan 0.000 0.493 351 D N 0.120 120.530 120.400 0.017 0.000 2.340 351 D HA 0.009 4.649 4.640 0.000 0.000 0.251 351 D C 0.285 176.679 176.300 0.156 0.000 1.080 351 D CA -0.078 53.977 54.000 0.092 0.000 0.971 351 D CB 1.191 42.075 40.800 0.140 0.000 1.137 351 D HN -0.109 nan 8.370 nan 0.000 0.475 352 D N -1.190 119.334 120.400 0.207 0.000 2.240 352 D HA -0.077 4.564 4.640 0.000 0.000 0.206 352 D C -0.675 175.877 176.300 0.421 0.000 0.963 352 D CA 0.559 54.734 54.000 0.291 0.000 0.863 352 D CB 0.274 41.199 40.800 0.208 0.000 0.973 352 D HN 0.305 nan 8.370 nan 0.000 0.501 353 Y N -0.154 120.266 120.300 0.199 0.000 2.330 353 Y HA 0.435 4.985 4.550 0.000 0.000 0.324 353 Y C -1.730 174.246 175.900 0.126 0.000 1.093 353 Y CA -0.947 57.236 58.100 0.139 0.000 1.103 353 Y CB 1.581 40.092 38.460 0.085 0.000 1.183 353 Y HN -0.319 nan 8.280 nan 0.000 0.433 354 V N 5.972 125.800 119.914 -0.144 0.000 2.409 354 V HA 0.317 4.437 4.120 0.000 0.000 0.290 354 V C -0.419 175.581 176.094 -0.158 0.000 1.017 354 V CA -1.027 61.252 62.300 -0.035 0.000 0.841 354 V CB 1.439 33.301 31.823 0.065 0.000 1.003 354 V HN 0.680 nan 8.190 nan 0.000 0.426 355 E N 2.932 123.109 120.200 -0.038 0.000 2.398 355 E HA 0.105 4.455 4.350 0.000 0.000 0.263 355 E C 0.136 176.729 176.600 -0.012 0.000 1.046 355 E CA -0.379 56.011 56.400 -0.017 0.000 0.908 355 E CB 1.133 30.878 29.700 0.076 0.000 0.963 355 E HN 0.565 nan 8.360 nan 0.000 0.431 356 K N 2.156 122.551 120.400 -0.009 0.000 2.550 356 K HA -0.153 4.168 4.320 0.000 0.000 0.280 356 K C -0.559 176.025 176.600 -0.027 0.000 0.987 356 K CA 0.741 57.022 56.287 -0.010 0.000 1.048 356 K CB 0.304 32.801 32.500 -0.004 0.000 0.879 356 K HN 0.341 nan 8.250 nan 0.000 0.491 357 D N 3.903 124.271 120.400 -0.054 0.000 2.362 357 D HA 0.135 4.776 4.640 0.000 0.000 0.232 357 D C 0.267 176.498 176.300 -0.115 0.000 1.329 357 D CA -0.465 53.497 54.000 -0.064 0.000 0.944 357 D CB 0.536 41.317 40.800 -0.032 0.000 1.471 357 D HN 0.499 nan 8.370 nan 0.000 0.533 358 R N 0.655 121.052 120.500 -0.171 0.000 2.152 358 R HA -0.073 4.267 4.340 0.000 0.000 0.232 358 R C 1.801 177.993 176.300 -0.179 0.000 1.117 358 R CA 1.196 57.135 56.100 -0.267 0.000 0.981 358 R CB -0.565 29.552 30.300 -0.304 0.000 0.870 358 R HN 0.490 nan 8.270 nan 0.000 0.451 359 S N -0.063 115.570 115.700 -0.111 0.000 2.547 359 S HA -0.037 4.434 4.470 0.000 0.000 0.235 359 S C 1.469 176.033 174.600 -0.060 0.000 0.980 359 S CA 0.631 58.787 58.200 -0.074 0.000 0.941 359 S CB 0.040 63.208 63.200 -0.054 0.000 0.763 359 S HN 0.236 nan 8.310 nan 0.000 0.532 360 R N -0.312 120.150 120.500 -0.063 0.000 2.565 360 R HA 0.348 4.688 4.340 0.000 0.000 0.347 360 R C 1.141 177.426 176.300 -0.025 0.000 1.010 360 R CA 0.353 56.428 56.100 -0.041 0.000 1.126 360 R CB 0.604 30.882 30.300 -0.036 0.000 1.331 360 R HN 0.457 nan 8.270 nan 0.000 0.552 361 G N 1.415 110.180 108.800 -0.059 0.000 2.148 361 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 361 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 361 G C 0.107 175.049 174.900 0.071 0.000 0.981 361 G CA -0.071 45.017 45.100 -0.019 0.000 0.670 361 G HN 0.261 nan 8.290 nan 0.000 0.528 362 I N 0.803 121.373 120.570 0.001 0.000 2.281 362 I HA 0.331 4.501 4.170 0.000 0.000 0.293 362 I C 1.224 177.329 176.117 -0.020 0.000 1.085 362 I CA -0.857 60.477 61.300 0.057 0.000 1.257 362 I CB 0.439 38.462 38.000 0.039 0.000 1.430 362 I HN 0.059 nan 8.210 nan 0.000 0.489 363 Y N 5.182 125.375 120.300 -0.178 0.000 2.490 363 Y HA 0.198 4.748 4.550 0.000 0.000 0.285 363 Y C 0.220 175.806 175.900 -0.522 0.000 1.117 363 Y CA 0.384 58.253 58.100 -0.385 0.000 1.262 363 Y CB 0.056 38.148 38.460 -0.613 0.000 1.043 363 Y HN 0.302 nan 8.280 nan 0.000 0.553 364 F N -1.594 118.458 119.950 0.169 0.000 2.578 364 F HA 0.364 4.891 4.527 0.000 0.000 0.311 364 F C 0.261 176.044 175.800 -0.028 0.000 1.094 364 F CA -1.781 56.261 58.000 0.071 0.000 0.923 364 F CB 1.002 40.034 39.000 0.054 0.000 1.230 364 F HN -0.491 nan 8.300 nan 0.000 0.450 365 T N 2.048 116.678 114.554 0.127 0.000 2.867 365 T HA 0.156 4.506 4.350 0.000 0.000 0.297 365 T C -0.322 174.271 174.700 -0.178 0.000 0.989 365 T CA 0.185 62.237 62.100 -0.079 0.000 1.159 365 T CB 0.298 69.107 68.868 -0.100 0.000 0.928 365 T HN 0.421 nan 8.240 nan 0.000 0.538 366 Q N 2.982 122.593 119.800 -0.316 0.000 2.341 366 Q HA 0.320 4.660 4.340 0.000 0.000 0.268 366 Q C -1.338 174.332 176.000 -0.551 0.000 1.013 366 Q CA -0.670 54.881 55.803 -0.420 0.000 0.798 366 Q CB 1.160 29.678 28.738 -0.366 0.000 1.253 366 Q HN 0.484 nan 8.270 nan 0.000 0.457 367 D N 3.946 124.062 120.400 -0.472 0.000 2.349 367 D HA 0.259 4.899 4.640 0.000 0.000 0.232 367 D C -1.078 175.100 176.300 -0.203 0.000 1.071 367 D CA -0.226 53.654 54.000 -0.200 0.000 0.832 367 D CB 0.403 41.217 40.800 0.023 0.000 1.086 367 D HN 0.464 nan 8.370 nan 0.000 0.504 371 M N 3.792 123.467 119.600 0.125 0.000 2.260 371 M HA 0.166 4.647 4.480 0.000 0.000 0.348 371 M C -2.624 173.654 176.300 -0.036 0.000 1.342 371 M CA -0.695 54.641 55.300 0.058 0.000 1.040 371 M CB 0.239 32.908 32.600 0.114 0.000 1.810 371 M HN -0.140 nan 8.290 nan 0.000 0.453 372 P HA 0.099 nan 4.420 nan 0.000 0.267 372 P C -0.504 176.698 177.300 -0.164 0.000 1.200 372 P CA -0.053 63.001 63.100 -0.077 0.000 0.772 372 P CB 0.381 32.048 31.700 -0.056 0.000 0.855 373 G N 1.152 109.874 108.800 -0.130 0.000 2.467 373 G HA2 0.416 4.376 3.960 0.000 0.000 0.257 373 G HA3 0.416 4.376 3.960 0.000 0.000 0.257 373 G C -0.721 174.101 174.900 -0.130 0.000 1.227 373 G CA -0.364 44.636 45.100 -0.167 0.000 0.835 373 G HN 0.355 nan 8.290 nan 0.000 0.556 374 V N 2.937 122.757 119.914 -0.157 0.000 2.427 374 V HA 0.284 4.404 4.120 0.000 0.000 0.286 374 V C 0.418 176.477 176.094 -0.059 0.000 1.034 374 V CA -0.704 61.529 62.300 -0.111 0.000 0.893 374 V CB 1.492 33.216 31.823 -0.165 0.000 0.982 374 V HN 0.817 nan 8.190 nan 0.000 0.452 375 M N 9.679 129.261 119.600 -0.031 0.000 2.251 375 M HA 0.326 4.806 4.480 0.000 0.000 0.346 375 M C -2.341 173.891 176.300 -0.112 0.000 1.499 375 M CA -1.332 53.926 55.300 -0.070 0.000 1.128 375 M CB 0.725 33.252 32.600 -0.121 0.000 1.809 375 M HN 0.347 nan 8.290 nan 0.000 0.464 376 P HA 0.132 nan 4.420 nan 0.000 0.275 376 P C -1.275 175.865 177.300 -0.266 0.000 1.227 376 P CA -0.246 62.802 63.100 -0.088 0.000 0.781 376 P CB 0.712 32.439 31.700 0.045 0.000 0.906 377 V N 2.974 122.705 119.914 -0.305 0.000 2.378 377 V HA 0.501 4.621 4.120 0.000 0.000 0.288 377 V C 0.409 176.191 176.094 -0.520 0.000 1.016 377 V CA -0.822 61.218 62.300 -0.433 0.000 0.840 377 V CB 1.261 32.817 31.823 -0.444 0.000 0.994 377 V HN 0.680 nan 8.190 nan 0.000 0.431 378 A N 3.906 126.363 122.820 -0.605 0.000 2.252 378 A HA 0.807 5.127 4.320 0.000 0.000 0.309 378 A C 0.070 177.387 177.584 -0.446 0.000 1.285 378 A CA -0.202 51.498 52.037 -0.562 0.000 0.900 378 A CB 0.910 19.445 19.000 -0.775 0.000 1.157 378 A HN 0.859 nan 8.150 nan 0.000 0.536 379 S N 1.816 117.318 115.700 -0.331 0.000 2.536 379 S HA 0.761 5.231 4.470 0.000 0.000 0.271 379 S C -0.501 173.991 174.600 -0.181 0.000 1.134 379 S CA 0.379 58.416 58.200 -0.272 0.000 0.897 379 S CB 1.341 64.433 63.200 -0.179 0.000 1.094 379 S HN 2.569 nan 8.310 nan 0.000 0.473 380 G N 1.697 110.373 108.800 -0.206 0.000 2.949 380 G HA2 0.449 4.410 3.960 0.000 0.000 0.658 380 G HA3 0.449 4.410 3.960 0.000 0.000 0.658 380 G C 0.821 175.555 174.900 -0.276 0.000 1.194 380 G CA 0.274 45.266 45.100 -0.180 0.000 1.204 380 G HN 2.159 nan 8.290 nan 0.000 0.524 381 G N 0.254 108.914 108.800 -0.235 0.000 2.198 381 G HA2 -0.012 3.948 3.960 0.000 0.000 0.260 381 G HA3 -0.012 3.948 3.960 0.000 0.000 0.260 381 G C 0.578 175.422 174.900 -0.093 0.000 1.025 381 G CA 1.015 45.963 45.100 -0.253 0.000 0.769 381 G HN 2.265 nan 8.290 nan 0.000 0.507 382 I N -2.199 118.299 120.570 -0.119 0.000 2.607 382 I HA 0.971 5.141 4.170 0.000 0.000 0.305 382 I C 0.194 176.501 176.117 0.316 0.000 0.995 382 I CA -1.385 59.919 61.300 0.006 0.000 1.148 382 I CB 1.746 39.586 38.000 -0.266 0.000 1.323 382 I HN 0.338 nan 8.210 nan 0.000 0.461 383 H N 1.326 120.774 119.070 0.630 0.000 2.947 383 H HA 0.461 5.018 4.556 0.000 0.000 0.290 383 H C 0.579 176.070 175.328 0.272 0.000 1.430 383 H CA -0.412 55.806 56.048 0.283 0.000 1.189 383 H CB 0.520 30.172 29.762 -0.183 0.000 1.875 383 H HN 0.344 nan 8.280 nan 0.000 0.568 384 V N -2.868 117.232 119.914 0.310 0.000 2.392 384 V HA -0.219 3.901 4.120 0.000 0.000 0.249 384 V C 1.364 177.467 176.094 0.015 0.000 1.059 384 V CA 1.777 64.093 62.300 0.025 0.000 1.051 384 V CB -1.239 30.504 31.823 -0.133 0.000 0.658 384 V HN 0.766 nan 8.190 nan 0.000 0.455 385 W N -0.257 121.189 121.300 0.244 0.000 2.465 385 W HA 0.031 4.691 4.660 0.000 0.000 0.268 385 W C 2.634 179.126 176.519 -0.045 0.000 1.242 385 W CA 1.120 58.511 57.345 0.077 0.000 1.248 385 W CB -0.484 29.047 29.460 0.119 0.000 1.118 385 W HN 0.337 nan 8.180 nan 0.000 0.587 386 H N -0.707 118.484 119.070 0.203 0.000 2.547 386 H HA -0.036 4.520 4.556 0.000 0.000 0.272 386 H C 1.894 177.319 175.328 0.161 0.000 0.989 386 H CA 1.155 57.278 56.048 0.125 0.000 1.214 386 H CB -0.453 29.327 29.762 0.029 0.000 1.389 386 H HN 0.186 nan 8.280 nan 0.000 0.577 387 M N 1.469 121.224 119.600 0.259 0.000 2.073 387 M HA -0.083 4.397 4.480 0.000 0.000 0.258 387 M C -0.934 175.466 176.300 0.167 0.000 1.070 387 M CA 1.669 57.095 55.300 0.209 0.000 1.103 387 M CB -0.930 31.729 32.600 0.098 0.000 1.321 387 M HN 0.055 nan 8.290 nan 0.000 0.405 388 P HA -0.098 nan 4.420 nan 0.000 0.215 388 P C 1.176 178.549 177.300 0.121 0.000 1.157 388 P CA 2.303 65.471 63.100 0.114 0.000 0.868 388 P CB -0.413 31.353 31.700 0.110 0.000 0.788 389 A N -0.569 122.339 122.820 0.147 0.000 1.908 389 A HA -0.185 4.135 4.320 0.000 0.000 0.218 389 A C 2.266 179.926 177.584 0.127 0.000 1.181 389 A CA 1.592 53.704 52.037 0.125 0.000 0.627 389 A CB -1.724 17.364 19.000 0.148 0.000 0.818 389 A HN 0.108 nan 8.150 nan 0.000 0.445 390 L N -0.632 120.707 121.223 0.194 0.000 2.017 390 L HA -0.179 4.162 4.340 0.000 0.000 0.208 390 L C 2.528 179.566 176.870 0.281 0.000 1.073 390 L CA 1.255 56.266 54.840 0.284 0.000 0.745 390 L CB -0.626 41.592 42.059 0.265 0.000 0.894 390 L HN 0.250 nan 8.230 nan 0.000 0.432 391 V N -0.475 119.551 119.914 0.187 0.000 2.427 391 V HA -0.244 3.876 4.120 0.000 0.000 0.248 391 V C 2.579 178.735 176.094 0.103 0.000 1.051 391 V CA 1.701 64.088 62.300 0.146 0.000 1.048 391 V CB -0.506 31.379 31.823 0.104 0.000 0.666 391 V HN 0.479 nan 8.190 nan 0.000 0.456 392 E N 0.266 120.510 120.200 0.072 0.000 2.077 392 E HA -0.197 4.153 4.350 0.000 0.000 0.193 392 E C 2.163 178.741 176.600 -0.037 0.000 0.989 392 E CA 1.587 58.001 56.400 0.023 0.000 0.800 392 E CB -0.090 29.622 29.700 0.020 0.000 0.746 392 E HN 0.610 nan 8.360 nan 0.000 0.452 393 I N -0.445 120.068 120.570 -0.096 0.000 2.193 393 I HA -0.234 3.937 4.170 0.000 0.000 0.240 393 I C 1.985 177.856 176.117 -0.410 0.000 1.084 393 I CA 1.064 62.157 61.300 -0.344 0.000 1.365 393 I CB -0.193 37.451 38.000 -0.592 0.000 1.064 393 I HN 0.027 nan 8.210 nan 0.000 0.410 394 F N 0.341 120.286 119.950 -0.008 0.000 2.530 394 F HA 0.324 4.851 4.527 0.000 0.000 0.292 394 F C 1.622 177.422 175.800 0.000 0.000 1.109 394 F CA 0.585 58.579 58.000 -0.011 0.000 1.450 394 F CB -0.678 38.313 39.000 -0.015 0.000 1.114 394 F HN 0.155 nan 8.300 nan 0.000 0.560 395 G N 0.748 109.643 108.800 0.158 0.000 2.645 395 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 395 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 395 G C 0.211 175.181 174.900 0.116 0.000 1.331 395 G CA 0.134 45.298 45.100 0.107 0.000 0.890 395 G HN 0.156 nan 8.290 nan 0.000 0.572 396 D N 0.494 120.945 120.400 0.084 0.000 2.234 396 D HA 0.075 4.715 4.640 0.000 0.000 0.205 396 D C 0.908 177.247 176.300 0.064 0.000 0.962 396 D CA 1.085 55.128 54.000 0.072 0.000 0.855 396 D CB -0.091 40.748 40.800 0.065 0.000 0.951 396 D HN 0.359 nan 8.370 nan 0.000 0.500 397 D N 0.862 121.304 120.400 0.070 0.000 2.608 397 D HA 0.453 5.093 4.640 0.000 0.000 0.224 397 D C -0.317 176.001 176.300 0.030 0.000 1.123 397 D CA 0.136 54.166 54.000 0.050 0.000 1.030 397 D CB 0.094 40.928 40.800 0.055 0.000 1.093 397 D HN 0.024 nan 8.370 nan 0.000 0.497 398 A N 0.189 123.001 122.820 -0.013 0.000 2.601 398 A HA 0.532 4.852 4.320 0.000 0.000 0.291 398 A C -1.229 176.277 177.584 -0.130 0.000 1.075 398 A CA -0.766 51.205 52.037 -0.110 0.000 0.671 398 A CB 1.490 20.401 19.000 -0.148 0.000 1.277 398 A HN 0.373 nan 8.150 nan 0.000 0.417 399 C N 1.739 120.910 119.300 -0.216 0.000 2.379 399 C HA 0.794 5.255 4.460 0.000 0.000 0.323 399 C C -0.871 174.005 174.990 -0.191 0.000 1.262 399 C CA -0.579 58.363 59.018 -0.127 0.000 1.581 399 C CB -0.855 26.822 27.740 -0.104 0.000 2.221 399 C HN 0.671 nan 8.230 nan 0.000 0.497 400 L N 6.352 127.519 121.223 -0.093 0.000 2.313 400 L HA 0.537 4.877 4.340 0.000 0.000 0.283 400 L C -0.163 176.603 176.870 -0.173 0.000 1.013 400 L CA -0.171 54.561 54.840 -0.179 0.000 0.816 400 L CB 1.227 43.289 42.059 0.005 0.000 1.236 400 L HN 0.632 nan 8.230 nan 0.000 0.419 401 Q N 3.416 122.948 119.800 -0.446 0.000 2.333 401 Q HA 0.550 4.890 4.340 0.000 0.000 0.267 401 Q C -1.521 174.143 176.000 -0.560 0.000 1.012 401 Q CA -0.449 55.176 55.803 -0.296 0.000 0.824 401 Q CB 2.561 31.194 28.738 -0.175 0.000 1.290 401 Q HN 0.436 nan 8.270 nan 0.000 0.449 402 F N 0.869 120.799 119.950 -0.032 0.000 2.532 402 F HA 0.344 4.871 4.527 0.000 0.000 0.365 402 F C 0.866 176.651 175.800 -0.024 0.000 1.112 402 F CA -0.709 57.270 58.000 -0.035 0.000 1.082 402 F CB 1.275 40.259 39.000 -0.027 0.000 1.319 402 F HN 0.745 nan 8.300 nan 0.000 0.457 403 G N 1.528 110.373 108.800 0.076 0.000 2.658 403 G HA2 0.056 4.016 3.960 0.000 0.000 0.217 403 G HA3 0.056 4.016 3.960 0.000 0.000 0.217 403 G C 1.778 176.731 174.900 0.087 0.000 1.319 403 G CA 0.613 45.752 45.100 0.066 0.000 0.885 403 G HN 0.735 nan 8.290 nan 0.000 0.553 404 G N 0.720 109.561 108.800 0.068 0.000 2.503 404 G HA2 -0.003 3.957 3.960 0.000 0.000 0.221 404 G HA3 -0.003 3.957 3.960 0.000 0.000 0.221 404 G C 1.658 176.604 174.900 0.077 0.000 1.131 404 G CA 1.406 46.561 45.100 0.092 0.000 0.756 404 G HN 0.752 nan 8.290 nan 0.000 0.572 405 G N -1.052 107.733 108.800 -0.024 0.000 2.776 405 G HA2 0.197 4.157 3.960 0.000 0.000 0.209 405 G HA3 0.197 4.157 3.960 0.000 0.000 0.209 405 G C 1.338 176.329 174.900 0.151 0.000 1.145 405 G CA 1.475 46.465 45.100 -0.184 0.000 0.791 405 G HN 0.421 nan 8.290 nan 0.000 0.530 406 T N -0.013 114.669 114.554 0.213 0.000 3.138 406 T HA 0.096 4.446 4.350 0.000 0.000 0.245 406 T C 1.946 176.780 174.700 0.224 0.000 0.982 406 T CA -0.132 62.090 62.100 0.203 0.000 1.134 406 T CB -0.003 68.937 68.868 0.120 0.000 1.032 406 T HN 0.060 nan 8.240 nan 0.000 0.442 407 L N 1.518 122.848 121.223 0.178 0.000 2.552 407 L HA 0.281 4.621 4.340 0.000 0.000 0.227 407 L C 2.225 179.220 176.870 0.208 0.000 1.146 407 L CA 0.797 55.726 54.840 0.149 0.000 0.858 407 L CB -0.176 41.936 42.059 0.089 0.000 0.969 407 L HN 0.361 nan 8.230 nan 0.000 0.451 408 G N -3.016 105.981 108.800 0.329 0.000 3.088 408 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 408 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 408 G C 0.531 175.646 174.900 0.357 0.000 1.159 408 G CA -0.297 45.048 45.100 0.408 0.000 0.760 408 G HN 0.265 nan 8.290 nan 0.000 0.550 409 H N 2.073 121.294 119.070 0.251 0.000 2.964 409 H HA 0.068 4.624 4.556 0.000 0.000 0.328 409 H C -1.058 174.233 175.328 -0.062 0.000 1.030 409 H CA -1.021 55.019 56.048 -0.014 0.000 1.445 409 H CB 1.992 31.764 29.762 0.017 0.000 1.449 409 H HN 0.031 nan 8.280 nan 0.000 0.581 410 P HA -0.135 nan 4.420 nan 0.000 0.222 410 P C 0.674 178.194 177.300 0.367 0.000 1.147 410 P CA 1.073 64.156 63.100 -0.029 0.000 0.790 410 P CB 0.093 31.684 31.700 -0.182 0.000 0.780 411 W N 0.240 121.715 121.300 0.292 0.000 3.220 411 W HA 0.499 5.159 4.660 0.000 0.000 0.328 411 W C 1.137 177.707 176.519 0.085 0.000 1.205 411 W CA 0.455 57.899 57.345 0.166 0.000 1.773 411 W CB -0.599 28.951 29.460 0.149 0.000 1.086 411 W HN 0.060 nan 8.180 nan 0.000 0.622 412 G N 0.835 109.817 108.800 0.303 0.000 2.483 412 G HA2 -0.274 3.686 3.960 0.000 0.000 0.521 412 G HA3 -0.274 3.686 3.960 0.000 0.000 0.521 412 G C 0.623 175.558 174.900 0.058 0.000 1.278 412 G CA -0.170 45.017 45.100 0.144 0.000 0.965 412 G HN -0.050 nan 8.290 nan 0.000 0.504 413 N N -0.020 118.688 118.700 0.014 0.000 2.135 413 N HA 0.045 4.785 4.740 0.000 0.000 0.186 413 N C 2.698 178.155 175.510 -0.088 0.000 1.027 413 N CA 2.439 55.474 53.050 -0.025 0.000 0.849 413 N CB -0.690 37.776 38.487 -0.036 0.000 1.002 413 N HN 1.040 nan 8.380 nan 0.000 0.425 414 A N 1.526 124.281 122.820 -0.108 0.000 1.873 414 A HA -0.017 4.304 4.320 0.000 0.000 0.215 414 A C -0.192 177.302 177.584 -0.151 0.000 1.186 414 A CA 1.226 53.181 52.037 -0.136 0.000 0.616 414 A CB -1.503 17.411 19.000 -0.143 0.000 0.823 414 A HN 0.206 nan 8.150 nan 0.000 0.442 415 P HA -0.120 nan 4.420 nan 0.000 0.215 415 P C 1.765 178.696 177.300 -0.615 0.000 1.153 415 P CA 1.800 64.710 63.100 -0.317 0.000 0.853 415 P CB -0.355 31.212 31.700 -0.221 0.000 0.788 416 G N 0.041 108.470 108.800 -0.618 0.000 2.446 416 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 416 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 416 G C 1.667 176.478 174.900 -0.148 0.000 1.168 416 G CA 1.064 45.975 45.100 -0.315 0.000 0.771 416 G HN 0.329 nan 8.290 nan 0.000 0.551 417 A N 1.166 123.906 122.820 -0.134 0.000 1.902 417 A HA 0.258 4.578 4.320 0.000 0.000 0.217 417 A C 2.835 180.344 177.584 -0.124 0.000 1.181 417 A CA 2.337 54.311 52.037 -0.106 0.000 0.623 417 A CB -0.840 18.104 19.000 -0.092 0.000 0.818 417 A HN 0.835 nan 8.150 nan 0.000 0.443 418 A N -0.164 122.573 122.820 -0.138 0.000 1.933 418 A HA 0.157 4.477 4.320 0.000 0.000 0.218 418 A C 2.499 180.018 177.584 -0.109 0.000 1.175 418 A CA 2.092 54.063 52.037 -0.110 0.000 0.628 418 A CB -1.002 17.935 19.000 -0.104 0.000 0.814 418 A HN 1.054 nan 8.150 nan 0.000 0.444 419 A N 0.442 123.175 122.820 -0.144 0.000 1.883 419 A HA -0.247 4.073 4.320 0.000 0.000 0.217 419 A C 1.899 179.397 177.584 -0.143 0.000 1.186 419 A CA 1.907 53.875 52.037 -0.116 0.000 0.624 419 A CB -0.908 18.058 19.000 -0.057 0.000 0.822 419 A HN 0.707 nan 8.150 nan 0.000 0.444 420 N N -1.170 117.407 118.700 -0.205 0.000 2.120 420 N HA -0.172 4.568 4.740 0.000 0.000 0.188 420 N C 1.966 177.344 175.510 -0.220 0.000 1.024 420 N CA 1.398 54.236 53.050 -0.353 0.000 0.852 420 N CB -0.144 38.014 38.487 -0.549 0.000 1.003 420 N HN 0.438 nan 8.380 nan 0.000 0.424 421 R N 1.163 121.583 120.500 -0.135 0.000 2.075 421 R HA 0.001 4.341 4.340 0.000 0.000 0.232 421 R C 1.740 178.014 176.300 -0.042 0.000 1.126 421 R CA 1.025 57.080 56.100 -0.075 0.000 0.963 421 R CB -0.741 29.525 30.300 -0.057 0.000 0.858 421 R HN 0.016 nan 8.270 nan 0.000 0.435 422 V N 0.947 120.848 119.914 -0.022 0.000 2.295 422 V HA -0.225 3.895 4.120 0.000 0.000 0.246 422 V C 2.374 178.465 176.094 -0.004 0.000 1.049 422 V CA 2.011 64.334 62.300 0.039 0.000 1.024 422 V CB -1.027 30.866 31.823 0.116 0.000 0.648 422 V HN 0.550 nan 8.190 nan 0.000 0.447 423 A N -0.196 122.589 122.820 -0.058 0.000 1.908 423 A HA -0.233 4.088 4.320 0.000 0.000 0.218 423 A C 2.185 179.739 177.584 -0.050 0.000 1.181 423 A CA 2.284 54.273 52.037 -0.080 0.000 0.627 423 A CB -0.622 18.292 19.000 -0.143 0.000 0.818 423 A HN 0.481 nan 8.150 nan 0.000 0.445 424 L N -0.055 121.138 121.223 -0.049 0.000 2.017 424 L HA -0.149 4.191 4.340 0.000 0.000 0.208 424 L C 2.206 179.074 176.870 -0.004 0.000 1.073 424 L CA 2.488 57.323 54.840 -0.008 0.000 0.745 424 L CB -0.579 41.482 42.059 0.004 0.000 0.894 424 L HN 0.512 nan 8.230 nan 0.000 0.432 425 E N -0.390 119.801 120.200 -0.014 0.000 2.106 425 E HA -0.180 4.171 4.350 0.000 0.000 0.192 425 E C 2.166 178.747 176.600 -0.032 0.000 0.984 425 E CA 0.962 57.352 56.400 -0.017 0.000 0.806 425 E CB -0.278 29.411 29.700 -0.017 0.000 0.750 425 E HN 0.674 nan 8.360 nan 0.000 0.458 426 A N 1.002 123.799 122.820 -0.039 0.000 1.883 426 A HA -0.214 4.106 4.320 0.000 0.000 0.217 426 A C 2.470 180.034 177.584 -0.033 0.000 1.186 426 A CA 1.359 53.363 52.037 -0.055 0.000 0.624 426 A CB -0.941 18.028 19.000 -0.053 0.000 0.822 426 A HN 0.361 nan 8.150 nan 0.000 0.444 427 C N -1.060 118.232 119.300 -0.013 0.000 2.429 427 C HA -0.079 4.381 4.460 0.000 0.000 0.277 427 C C 3.051 178.047 174.990 0.010 0.000 1.262 427 C CA 1.523 60.545 59.018 0.007 0.000 1.733 427 C CB -1.566 26.191 27.740 0.029 0.000 2.010 427 C HN 0.659 nan 8.230 nan 0.000 0.483 428 T N 0.162 114.721 114.554 0.008 0.000 2.708 428 T HA -0.256 4.094 4.350 0.000 0.000 0.266 428 T C 1.856 176.556 174.700 -0.000 0.000 1.037 428 T CA 1.749 63.856 62.100 0.012 0.000 1.146 428 T CB -0.416 68.460 68.868 0.014 0.000 0.865 428 T HN 0.672 nan 8.240 nan 0.000 0.435 429 Q N 0.753 120.543 119.800 -0.017 0.000 2.030 429 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 429 Q C 2.525 178.510 176.000 -0.024 0.000 0.986 429 Q CA 1.719 57.505 55.803 -0.028 0.000 0.843 429 Q CB -0.364 28.341 28.738 -0.054 0.000 0.904 429 Q HN 0.527 nan 8.270 nan 0.000 0.420 430 A N 1.441 124.247 122.820 -0.023 0.000 1.883 430 A HA -0.256 4.065 4.320 0.000 0.000 0.217 430 A C 2.177 179.759 177.584 -0.004 0.000 1.186 430 A CA 1.701 53.729 52.037 -0.015 0.000 0.624 430 A CB -0.858 18.136 19.000 -0.010 0.000 0.822 430 A HN 0.447 nan 8.150 nan 0.000 0.444 431 R N 0.079 120.581 120.500 0.004 0.000 2.083 431 R HA -0.180 4.160 4.340 0.000 0.000 0.237 431 R C 1.896 178.199 176.300 0.006 0.000 1.137 431 R CA 2.042 58.147 56.100 0.010 0.000 0.951 431 R CB -0.638 29.673 30.300 0.018 0.000 0.851 431 R HN 0.756 nan 8.270 nan 0.000 0.434 432 N N 0.046 118.748 118.700 0.003 0.000 2.289 432 N HA -0.156 4.584 4.740 0.000 0.000 0.184 432 N C 1.099 176.607 175.510 -0.004 0.000 1.016 432 N CA 0.957 54.008 53.050 0.001 0.000 0.872 432 N CB -0.007 38.479 38.487 -0.001 0.000 0.973 432 N HN 0.431 nan 8.380 nan 0.000 0.433 433 E N -0.458 119.738 120.200 -0.008 0.000 2.481 433 E HA 0.036 4.386 4.350 0.000 0.000 0.195 433 E C 0.991 177.587 176.600 -0.006 0.000 1.047 433 E CA 0.141 56.535 56.400 -0.010 0.000 0.867 433 E CB 0.340 30.030 29.700 -0.017 0.000 0.858 433 E HN 0.458 nan 8.360 nan 0.000 0.513 434 G N 1.583 110.382 108.800 -0.002 0.000 2.179 434 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 434 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 434 G C 0.173 175.074 174.900 0.003 0.000 0.990 434 G CA -0.488 44.613 45.100 0.001 0.000 0.646 434 G HN 0.055 nan 8.290 nan 0.000 0.517 435 R N 0.941 121.443 120.500 0.003 0.000 2.543 435 R HA 0.268 4.609 4.340 0.000 0.000 0.277 435 R C -0.697 175.610 176.300 0.011 0.000 1.074 435 R CA -0.354 55.750 56.100 0.007 0.000 1.076 435 R CB 0.693 30.996 30.300 0.006 0.000 0.993 435 R HN 0.241 nan 8.270 nan 0.000 0.459 436 D N 3.964 124.372 120.400 0.014 0.000 2.365 436 D HA 0.039 4.679 4.640 0.000 0.000 0.237 436 D C 1.136 177.450 176.300 0.024 0.000 1.190 436 D CA -0.108 53.902 54.000 0.016 0.000 0.867 436 D CB 0.828 41.637 40.800 0.014 0.000 1.050 436 D HN 0.427 nan 8.370 nan 0.000 0.491 437 L N 3.322 124.561 121.223 0.027 0.000 2.141 437 L HA -0.146 4.194 4.340 0.000 0.000 0.209 437 L C 2.552 179.449 176.870 0.045 0.000 1.094 437 L CA 1.019 55.883 54.840 0.039 0.000 0.763 437 L CB -0.285 41.800 42.059 0.043 0.000 0.908 437 L HN 0.425 nan 8.230 nan 0.000 0.437 438 A N 0.226 123.067 122.820 0.034 0.000 1.940 438 A HA -0.215 4.106 4.320 0.000 0.000 0.219 438 A C 2.410 180.016 177.584 0.037 0.000 1.176 438 A CA 1.752 53.809 52.037 0.033 0.000 0.631 438 A CB -0.354 18.658 19.000 0.019 0.000 0.814 438 A HN 0.362 nan 8.150 nan 0.000 0.446 439 R N -1.292 119.227 120.500 0.032 0.000 2.146 439 R HA 0.104 4.444 4.340 0.000 0.000 0.206 439 R C 1.034 177.358 176.300 0.040 0.000 1.049 439 R CA 0.994 57.113 56.100 0.032 0.000 1.029 439 R CB 0.121 30.435 30.300 0.023 0.000 0.949 439 R HN 0.561 nan 8.270 nan 0.000 0.471 440 E N -0.496 119.729 120.200 0.041 0.000 2.548 440 E HA 0.113 4.463 4.350 0.000 0.000 0.206 440 E C 1.253 177.889 176.600 0.060 0.000 1.005 440 E CA -0.094 56.333 56.400 0.045 0.000 0.951 440 E CB 1.148 30.867 29.700 0.032 0.000 1.035 440 E HN 0.346 nan 8.360 nan 0.000 0.470 441 G N 1.283 110.126 108.800 0.073 0.000 2.418 441 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 441 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 441 G C 1.508 176.484 174.900 0.128 0.000 1.158 441 G CA 0.786 45.941 45.100 0.091 0.000 0.771 441 G HN 0.387 nan 8.290 nan 0.000 0.545 442 G N 0.875 109.772 108.800 0.162 0.000 2.469 442 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 442 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 442 G C 1.466 176.485 174.900 0.199 0.000 1.150 442 G CA 1.423 46.669 45.100 0.243 0.000 0.763 442 G HN 0.355 nan 8.290 nan 0.000 0.561 443 D N 0.098 120.570 120.400 0.120 0.000 2.117 443 D HA -0.060 4.580 4.640 0.000 0.000 0.198 443 D C 2.782 179.119 176.300 0.062 0.000 0.982 443 D CA 0.588 54.640 54.000 0.088 0.000 0.828 443 D CB -0.477 40.358 40.800 0.058 0.000 0.967 443 D HN 0.214 nan 8.370 nan 0.000 0.464 444 V N 1.557 121.500 119.914 0.048 0.000 2.287 444 V HA -0.215 3.905 4.120 0.000 0.000 0.248 444 V C 2.432 178.522 176.094 -0.005 0.000 1.053 444 V CA 1.049 63.359 62.300 0.017 0.000 1.027 444 V CB -0.230 31.601 31.823 0.013 0.000 0.646 444 V HN 0.187 nan 8.190 nan 0.000 0.447 445 I N -0.266 120.297 120.570 -0.012 0.000 2.202 445 I HA -0.154 4.017 4.170 0.000 0.000 0.242 445 I C 2.650 178.683 176.117 -0.140 0.000 1.091 445 I CA 1.499 62.713 61.300 -0.144 0.000 1.368 445 I CB -1.184 36.636 38.000 -0.299 0.000 1.058 445 I HN 0.297 nan 8.210 nan 0.000 0.410 446 R N 0.475 120.980 120.500 0.009 0.000 2.096 446 R HA -0.151 4.189 4.340 0.000 0.000 0.240 446 R C 2.524 178.855 176.300 0.050 0.000 1.139 446 R CA 1.891 58.041 56.100 0.082 0.000 0.952 446 R CB -0.287 30.118 30.300 0.176 0.000 0.854 446 R HN 0.281 nan 8.270 nan 0.000 0.436 447 S N 0.436 116.163 115.700 0.044 0.000 2.370 447 S HA -0.167 4.304 4.470 0.000 0.000 0.226 447 S C 2.031 176.676 174.600 0.074 0.000 1.033 447 S CA 1.311 59.540 58.200 0.049 0.000 1.011 447 S CB -0.189 63.023 63.200 0.020 0.000 0.852 447 S HN 0.505 nan 8.310 nan 0.000 0.457 448 A N 0.645 123.490 122.820 0.042 0.000 1.898 448 A HA -0.127 4.193 4.320 0.000 0.000 0.216 448 A C 2.402 180.055 177.584 0.115 0.000 1.181 448 A CA 1.499 53.595 52.037 0.099 0.000 0.620 448 A CB -1.265 17.750 19.000 0.026 0.000 0.819 448 A HN 0.643 nan 8.150 nan 0.000 0.442 449 c N -0.424 118.175 118.600 -0.002 0.000 2.413 449 c HA -0.104 4.466 4.570 0.000 0.000 0.276 449 c C 2.620 176.727 174.090 0.029 0.000 1.248 449 c CA 1.305 57.616 56.329 -0.029 0.000 1.742 449 c CB -1.156 41.308 42.510 -0.076 0.000 2.017 449 c HN 0.603 nan 8.230 nan 0.000 0.481 450 K N -0.910 119.535 120.400 0.076 0.000 2.148 450 K HA -0.171 4.150 4.320 0.000 0.000 0.204 450 K C 1.826 178.500 176.600 0.124 0.000 1.050 450 K CA 1.561 57.901 56.287 0.088 0.000 0.942 450 K CB -0.171 32.386 32.500 0.096 0.000 0.724 450 K HN 0.728 nan 8.250 nan 0.000 0.446 451 W N 1.254 122.545 121.300 -0.016 0.000 2.443 451 W HA 0.037 4.697 4.660 0.000 0.000 0.296 451 W C 0.623 177.137 176.519 -0.008 0.000 1.202 451 W CA 0.684 58.023 57.345 -0.011 0.000 1.312 451 W CB 0.178 29.628 29.460 -0.017 0.000 1.120 451 W HN -0.228 nan 8.180 nan 0.000 0.536 452 S N 0.891 116.498 115.700 -0.156 0.000 2.438 452 S HA 0.310 4.780 4.470 0.000 0.000 0.316 452 S C -1.611 172.872 174.600 -0.194 0.000 1.084 452 S CA -1.554 56.418 58.200 -0.381 0.000 1.107 452 S CB 1.375 64.457 63.200 -0.197 0.000 0.981 452 S HN -0.136 nan 8.310 nan 0.000 0.466 453 P HA -0.051 nan 4.420 nan 0.000 0.217 453 P C 0.926 178.145 177.300 -0.135 0.000 1.150 453 P CA 1.019 64.110 63.100 -0.015 0.000 0.832 453 P CB 0.178 31.970 31.700 0.153 0.000 0.787 454 E N -0.604 119.521 120.200 -0.125 0.000 2.058 454 E HA -0.169 4.181 4.350 0.000 0.000 0.194 454 E C 1.855 178.323 176.600 -0.219 0.000 0.997 454 E CA 0.873 57.110 56.400 -0.271 0.000 0.801 454 E CB -1.237 28.376 29.700 -0.145 0.000 0.746 454 E HN 0.116 nan 8.360 nan 0.000 0.450 455 L N 0.443 121.572 121.223 -0.158 0.000 2.056 455 L HA -0.018 4.322 4.340 0.000 0.000 0.207 455 L C 2.052 178.814 176.870 -0.180 0.000 1.078 455 L CA 2.001 56.760 54.840 -0.134 0.000 0.749 455 L CB -0.996 41.005 42.059 -0.096 0.000 0.901 455 L HN 0.108 nan 8.230 nan 0.000 0.433 456 A N -0.067 122.650 122.820 -0.171 0.000 1.903 456 A HA -0.263 4.057 4.320 0.000 0.000 0.219 456 A C 2.490 179.934 177.584 -0.233 0.000 1.191 456 A CA 2.505 54.451 52.037 -0.152 0.000 0.638 456 A CB -1.413 17.533 19.000 -0.090 0.000 0.823 456 A HN 0.621 nan 8.150 nan 0.000 0.451 457 A N -0.497 122.077 122.820 -0.409 0.000 1.940 457 A HA 0.114 4.434 4.320 0.000 0.000 0.219 457 A C 2.507 179.687 177.584 -0.674 0.000 1.176 457 A CA 2.349 54.011 52.037 -0.626 0.000 0.631 457 A CB -1.001 17.261 19.000 -1.232 0.000 0.814 457 A HN 1.167 nan 8.150 nan 0.000 0.446 458 A N -0.979 121.513 122.820 -0.547 0.000 1.898 458 A HA -0.132 4.188 4.320 0.000 0.000 0.216 458 A C 2.314 179.787 177.584 -0.185 0.000 1.181 458 A CA 1.562 53.354 52.037 -0.409 0.000 0.620 458 A CB -1.305 17.716 19.000 0.035 0.000 0.819 458 A HN 0.607 nan 8.150 nan 0.000 0.442 459 c N -0.633 117.888 118.600 -0.133 0.000 2.398 459 c HA -0.114 4.456 4.570 0.000 0.000 0.276 459 c C 2.732 176.988 174.090 0.276 0.000 1.222 459 c CA 1.257 57.626 56.329 0.066 0.000 1.746 459 c CB -1.111 41.361 42.510 -0.064 0.000 2.039 459 c HN 0.590 nan 8.230 nan 0.000 0.470 460 E N 0.473 120.678 120.200 0.007 0.000 2.051 460 E HA -0.138 4.213 4.350 0.000 0.000 0.192 460 E C 2.315 178.830 176.600 -0.143 0.000 0.991 460 E CA 1.086 57.461 56.400 -0.042 0.000 0.799 460 E CB -0.506 29.130 29.700 -0.107 0.000 0.748 460 E HN 0.500 nan 8.360 nan 0.000 0.449 461 V N -0.248 119.450 119.914 -0.360 0.000 2.427 461 V HA -0.182 3.938 4.120 0.000 0.000 0.248 461 V C 1.497 177.308 176.094 -0.471 0.000 1.051 461 V CA 1.219 63.181 62.300 -0.563 0.000 1.048 461 V CB -0.287 30.899 31.823 -1.062 0.000 0.666 461 V HN 0.344 nan 8.190 nan 0.000 0.456 462 W N -0.385 120.847 121.300 -0.114 0.000 3.123 462 W HA 0.330 4.990 4.660 0.000 0.000 0.383 462 W C 1.858 178.241 176.519 -0.228 0.000 1.102 462 W CA -0.917 56.267 57.345 -0.268 0.000 1.865 462 W CB -0.337 28.755 29.460 -0.613 0.000 1.111 462 W HN 0.264 nan 8.180 nan 0.000 0.621 463 K N 1.224 121.653 120.400 0.049 0.000 2.059 463 K HA -0.229 4.091 4.320 0.000 0.000 0.212 463 K C 1.305 177.699 176.600 -0.344 0.000 1.050 463 K CA 1.849 57.982 56.287 -0.256 0.000 0.927 463 K CB 0.281 32.685 32.500 -0.159 0.000 0.714 463 K HN -0.155 nan 8.250 nan 0.000 0.447 464 E N 0.224 120.319 120.200 -0.174 0.000 2.489 464 E HA 0.025 4.375 4.350 0.000 0.000 0.193 464 E C -0.077 176.458 176.600 -0.108 0.000 1.057 464 E CA 0.151 56.459 56.400 -0.154 0.000 0.866 464 E CB 0.283 29.916 29.700 -0.111 0.000 0.916 464 E HN 0.248 nan 8.360 nan 0.000 0.500 465 I N 1.867 122.408 120.570 -0.048 0.000 2.337 465 I HA 0.188 4.358 4.170 0.000 0.000 0.291 465 I C 0.387 176.521 176.117 0.029 0.000 1.046 465 I CA -0.055 61.236 61.300 -0.015 0.000 1.324 465 I CB 0.153 38.200 38.000 0.079 0.000 1.409 465 I HN -0.275 nan 8.210 nan 0.000 0.494 466 K N 5.418 125.701 120.400 -0.195 0.000 2.443 466 K HA 0.635 4.955 4.320 0.000 0.000 0.251 466 K C -1.475 174.885 176.600 -0.400 0.000 0.972 466 K CA -0.583 55.633 56.287 -0.118 0.000 0.833 466 K CB 2.575 35.042 32.500 -0.054 0.000 1.317 466 K HN 0.166 nan 8.250 nan 0.000 0.441 467 F N 1.532 121.587 119.950 0.174 0.000 2.532 467 F HA 0.315 4.843 4.527 0.000 0.000 0.365 467 F C -0.534 175.351 175.800 0.142 0.000 1.112 467 F CA -0.541 57.580 58.000 0.202 0.000 1.082 467 F CB 1.584 40.726 39.000 0.237 0.000 1.319 467 F HN 0.273 nan 8.300 nan 0.000 0.457 468 E N 3.867 124.098 120.200 0.050 0.000 2.279 468 E HA 0.536 4.886 4.350 0.000 0.000 0.252 468 E C -1.372 175.059 176.600 -0.282 0.000 0.894 468 E CA -0.466 55.915 56.400 -0.032 0.000 0.785 468 E CB 1.911 31.567 29.700 -0.074 0.000 1.237 468 E HN 0.332 nan 8.360 nan 0.000 0.418 469 F N 0.425 120.425 119.950 0.082 0.000 2.643 469 F HA 0.202 4.730 4.527 0.000 0.000 0.314 469 F C 0.074 175.906 175.800 0.054 0.000 1.096 469 F CA -1.139 56.901 58.000 0.067 0.000 0.953 469 F CB 1.514 40.559 39.000 0.077 0.000 1.345 469 F HN 0.260 nan 8.300 nan 0.000 0.468 470 D N 0.859 121.411 120.400 0.252 0.000 2.458 470 D HA 0.121 4.762 4.640 0.000 0.000 0.243 470 D C -0.456 175.932 176.300 0.146 0.000 1.146 470 D CA 0.505 54.598 54.000 0.155 0.000 0.877 470 D CB 0.785 41.658 40.800 0.121 0.000 1.176 470 D HN 0.404 nan 8.370 nan 0.000 0.461 471 T N 5.747 120.368 114.554 0.113 0.000 2.794 471 T HA 0.115 4.465 4.350 0.000 0.000 0.296 471 T C 1.434 176.184 174.700 0.083 0.000 0.949 471 T CA -0.748 61.411 62.100 0.098 0.000 1.101 471 T CB 0.748 69.672 68.868 0.093 0.000 0.905 471 T HN 0.295 nan 8.240 nan 0.000 0.516 472 I N 1.783 122.396 120.570 0.072 0.000 2.235 472 I HA 0.003 4.173 4.170 0.000 0.000 0.241 472 I C 1.454 177.620 176.117 0.082 0.000 1.085 472 I CA 0.933 62.272 61.300 0.064 0.000 1.378 472 I CB -0.728 37.297 38.000 0.042 0.000 1.076 472 I HN 0.573 nan 8.210 nan 0.000 0.415 473 D N 2.930 123.387 120.400 0.095 0.000 2.600 473 D HA 0.058 4.698 4.640 0.000 0.000 0.226 473 D C 0.014 176.412 176.300 0.163 0.000 1.119 473 D CA 0.209 54.291 54.000 0.137 0.000 1.051 473 D CB -0.271 40.614 40.800 0.141 0.000 1.106 473 D HN 0.089 nan 8.370 nan 0.000 0.491 474 K N 1.993 122.472 120.400 0.132 0.000 2.110 474 K HA 0.344 4.664 4.320 0.000 0.000 0.263 474 K C 0.598 177.268 176.600 0.117 0.000 0.975 474 K CA -0.904 55.450 56.287 0.113 0.000 0.895 474 K CB 1.689 34.237 32.500 0.081 0.000 1.060 474 K HN 0.263 nan 8.250 nan 0.000 0.448 475 L N 0.000 121.280 121.223 0.096 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.885 54.840 0.075 0.000 0.813 475 L CB 0.000 42.078 42.059 0.033 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502