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 1zze_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKIDNAVLPE GSLVLVTGAN GFVASHVVEQ LLEHGYKVRG TARSASKLAN DATA SEQUENCE LQKRWDAKYP GRFETAVVED MLKQGAYDEV IKGAAGVAHI ASVVSFSNKY DATA SEQUENCE DEVVTPAIGG TLNALRAAAA TPSVKRFVLT SSTVSALIPK PNVEGIYLDE DATA SEQUENCE KSWNLESIDK AKTLPESDPQ KSLWVYAASK TEAELAAWKF MDENKPHFTL DATA SEQUENCE NAVLPNYTIG TIFDPETQSG STSGWMMSLF NGEVSPALAL MPPQYYVSAV DATA SEQUENCE DIGLLHLGCL VLPQIERRRV YGTAGTFDWN TVLATFRKLY PSKTFPADFP DATA SEQUENCE DQGQDLSKFD TAPSLEILKS LGRPGWRSIE ESIKDLVGSE TA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.635 177.584 0.085 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 K N 1.478 121.899 120.400 0.036 0.000 2.437 3 K HA 0.105 4.455 4.320 0.051 0.000 0.277 3 K C -0.654 175.983 176.600 0.062 0.000 1.073 3 K CA 0.423 56.730 56.287 0.033 0.000 1.105 3 K CB -0.624 31.881 32.500 0.009 0.000 0.881 3 K HN 0.492 nan 8.250 nan 0.000 0.475 4 I N 4.137 124.755 120.570 0.081 0.000 2.337 4 I HA -0.048 4.153 4.170 0.051 0.000 0.291 4 I C 0.559 176.707 176.117 0.052 0.000 1.046 4 I CA -0.521 60.824 61.300 0.076 0.000 1.324 4 I CB 0.535 38.591 38.000 0.095 0.000 1.409 4 I HN 0.567 nan 8.210 nan 0.000 0.494 5 D N 5.994 126.417 120.400 0.037 0.000 2.487 5 D HA -0.055 4.616 4.640 0.051 0.000 0.243 5 D C 0.414 176.731 176.300 0.028 0.000 1.154 5 D CA 0.663 54.679 54.000 0.028 0.000 0.876 5 D CB 0.224 41.036 40.800 0.021 0.000 1.161 5 D HN 0.540 nan 8.370 nan 0.000 0.478 6 N N 1.546 120.263 118.700 0.027 0.000 2.721 6 N HA -0.225 4.546 4.740 0.051 0.000 0.249 6 N C -0.789 174.741 175.510 0.034 0.000 1.072 6 N CA 0.765 53.832 53.050 0.027 0.000 0.710 6 N CB -1.354 37.145 38.487 0.021 0.000 0.993 6 N HN 0.524 nan 8.380 nan 0.000 0.547 7 A N -0.550 122.299 122.820 0.049 0.000 2.531 7 A HA 0.223 4.574 4.320 0.051 0.000 0.236 7 A C 1.563 179.180 177.584 0.055 0.000 1.062 7 A CA 0.104 52.179 52.037 0.064 0.000 0.760 7 A CB 0.426 19.499 19.000 0.122 0.000 0.995 7 A HN 0.173 nan 8.150 nan 0.000 0.501 8 V N 2.827 122.765 119.914 0.040 0.000 2.719 8 V HA -0.053 4.098 4.120 0.051 0.000 0.252 8 V C 0.858 176.977 176.094 0.041 0.000 1.065 8 V CA 1.093 63.415 62.300 0.037 0.000 1.086 8 V CB -0.754 31.086 31.823 0.028 0.000 0.700 8 V HN 0.609 nan 8.190 nan 0.000 0.467 9 L N 2.810 124.060 121.223 0.045 0.000 2.282 9 L HA 0.399 4.770 4.340 0.051 0.000 0.288 9 L C -2.160 174.797 176.870 0.145 0.000 1.033 9 L CA -1.873 53.004 54.840 0.061 0.000 0.807 9 L CB 1.337 43.385 42.059 -0.019 0.000 1.209 9 L HN 0.076 nan 8.230 nan 0.000 0.423 10 P HA -0.076 nan 4.420 nan 0.000 0.265 10 P C -0.279 177.092 177.300 0.119 0.000 1.187 10 P CA -0.046 63.108 63.100 0.091 0.000 0.766 10 P CB 0.638 32.368 31.700 0.051 0.000 0.820 11 E N 1.405 121.627 120.200 0.037 0.000 2.502 11 E HA 0.074 4.454 4.350 0.051 0.000 0.261 11 E C 1.211 177.758 176.600 -0.089 0.000 0.974 11 E CA 0.896 57.245 56.400 -0.084 0.000 0.936 11 E CB -0.465 29.180 29.700 -0.092 0.000 0.926 11 E HN 0.792 nan 8.360 nan 0.000 0.459 12 G N 3.114 111.784 108.800 -0.217 0.000 2.166 12 G HA2 -0.309 3.682 3.960 0.051 0.000 0.260 12 G HA3 -0.309 3.682 3.960 0.051 0.000 0.260 12 G C 0.319 175.234 174.900 0.025 0.000 0.986 12 G CA 0.470 45.505 45.100 -0.108 0.000 0.683 12 G HN 0.544 nan 8.290 nan 0.000 0.527 13 S N -0.841 114.945 115.700 0.144 0.000 2.580 13 S HA 0.452 4.953 4.470 0.051 0.000 0.266 13 S C 0.336 175.011 174.600 0.125 0.000 1.354 13 S CA 0.015 58.300 58.200 0.141 0.000 1.008 13 S CB 1.216 64.514 63.200 0.162 0.000 0.898 13 S HN 0.886 nan 8.310 nan 0.000 0.555 14 L N 2.846 124.091 121.223 0.037 0.000 2.289 14 L HA 0.582 4.953 4.340 0.051 0.000 0.285 14 L C -1.053 175.786 176.870 -0.052 0.000 1.049 14 L CA -0.070 54.764 54.840 -0.009 0.000 0.804 14 L CB 1.016 43.054 42.059 -0.034 0.000 1.195 14 L HN 0.359 nan 8.230 nan 0.000 0.428 15 V N 6.040 125.906 119.914 -0.080 0.000 2.487 15 V HA 0.386 4.537 4.120 0.051 0.000 0.298 15 V C -0.431 175.580 176.094 -0.138 0.000 1.028 15 V CA -0.735 61.483 62.300 -0.136 0.000 0.860 15 V CB 1.629 33.343 31.823 -0.182 0.000 0.991 15 V HN 0.694 nan 8.190 nan 0.000 0.427 16 L N 6.889 128.017 121.223 -0.158 0.000 2.290 16 L HA 0.615 4.986 4.340 0.051 0.000 0.284 16 L C -0.448 176.325 176.870 -0.161 0.000 1.078 16 L CA 0.410 55.164 54.840 -0.143 0.000 0.815 16 L CB 1.327 43.299 42.059 -0.145 0.000 1.162 16 L HN 0.444 nan 8.230 nan 0.000 0.435 17 V N 4.541 124.393 119.914 -0.103 0.000 2.349 17 V HA 0.385 4.535 4.120 0.051 0.000 0.284 17 V C 0.286 176.367 176.094 -0.022 0.000 1.014 17 V CA -0.362 61.883 62.300 -0.093 0.000 0.826 17 V CB 1.436 33.212 31.823 -0.078 0.000 1.009 17 V HN 0.916 nan 8.190 nan 0.000 0.431 18 T N 0.948 115.488 114.554 -0.023 0.000 2.904 18 T HA 0.517 4.898 4.350 0.051 0.000 0.290 18 T C 1.137 175.849 174.700 0.021 0.000 1.018 18 T CA 0.392 62.532 62.100 0.067 0.000 1.075 18 T CB 1.380 70.352 68.868 0.173 0.000 0.986 18 T HN 1.836 nan 8.240 nan 0.000 0.523 19 G N 1.030 109.868 108.800 0.063 0.000 2.305 19 G HA2 -0.107 3.884 3.960 0.051 0.000 0.287 19 G HA3 -0.107 3.884 3.960 0.051 0.000 0.287 19 G C 0.955 175.889 174.900 0.056 0.000 1.036 19 G CA 0.131 45.257 45.100 0.044 0.000 0.887 19 G HN 1.561 nan 8.290 nan 0.000 0.505 20 A N 0.395 123.277 122.820 0.103 0.000 2.178 20 A HA -0.063 4.288 4.320 0.051 0.000 0.218 20 A C 2.195 179.900 177.584 0.202 0.000 1.157 20 A CA 1.824 53.953 52.037 0.154 0.000 0.689 20 A CB -0.280 18.872 19.000 0.254 0.000 0.787 20 A HN 0.998 nan 8.150 nan 0.000 0.465 21 N N 0.415 119.210 118.700 0.159 0.000 2.463 21 N HA 0.038 4.809 4.740 0.051 0.000 0.181 21 N C 0.906 176.478 175.510 0.104 0.000 1.078 21 N CA 0.779 53.910 53.050 0.135 0.000 0.902 21 N CB -0.536 38.015 38.487 0.106 0.000 0.970 21 N HN 0.246 nan 8.380 nan 0.000 0.451 22 G N 0.313 109.165 108.800 0.088 0.000 2.636 22 G HA2 0.189 4.180 3.960 0.051 0.000 0.246 22 G HA3 0.189 4.180 3.960 0.051 0.000 0.246 22 G C 0.278 175.240 174.900 0.103 0.000 1.216 22 G CA -0.581 44.566 45.100 0.077 0.000 0.854 22 G HN 0.091 nan 8.290 nan 0.000 0.572 23 F N 1.345 121.267 119.950 -0.048 0.000 2.026 23 F HA -0.165 4.393 4.527 0.051 0.000 0.296 23 F C 2.593 178.396 175.800 0.005 0.000 1.133 23 F CA 2.043 60.010 58.000 -0.056 0.000 1.188 23 F CB -0.580 38.339 39.000 -0.135 0.000 0.968 23 F HN 0.128 nan 8.300 nan 0.000 0.476 24 V N 0.841 120.574 119.914 -0.301 0.000 2.287 24 V HA -0.319 3.832 4.120 0.051 0.000 0.248 24 V C 2.794 178.737 176.094 -0.251 0.000 1.053 24 V CA 1.928 63.996 62.300 -0.387 0.000 1.027 24 V CB -1.662 30.047 31.823 -0.191 0.000 0.646 24 V HN 0.563 nan 8.190 nan 0.000 0.447 25 A N 0.765 123.494 122.820 -0.153 0.000 1.908 25 A HA -0.261 4.089 4.320 0.051 0.000 0.218 25 A C 2.546 180.105 177.584 -0.042 0.000 1.181 25 A CA 2.588 54.552 52.037 -0.122 0.000 0.627 25 A CB -0.900 18.071 19.000 -0.048 0.000 0.818 25 A HN 0.725 nan 8.150 nan 0.000 0.445 26 S N -1.146 114.584 115.700 0.051 0.000 2.419 26 S HA -0.218 4.283 4.470 0.051 0.000 0.233 26 S C 1.803 176.535 174.600 0.220 0.000 1.016 26 S CA 1.340 59.702 58.200 0.270 0.000 0.974 26 S CB -0.844 62.559 63.200 0.337 0.000 0.786 26 S HN 0.710 nan 8.310 nan 0.000 0.492 27 H N 0.436 119.489 119.070 -0.029 0.000 2.436 27 H HA 0.166 4.753 4.556 0.051 0.000 0.294 27 H C 2.262 177.573 175.328 -0.027 0.000 1.048 27 H CA 1.371 57.409 56.048 -0.017 0.000 1.353 27 H CB -0.034 29.546 29.762 -0.304 0.000 1.414 27 H HN 0.331 nan 8.280 nan 0.000 0.536 28 V N 0.536 120.419 119.914 -0.053 0.000 2.358 28 V HA -0.186 3.965 4.120 0.051 0.000 0.246 28 V C 2.704 178.719 176.094 -0.131 0.000 1.047 28 V CA 1.011 63.225 62.300 -0.144 0.000 1.035 28 V CB -0.497 31.118 31.823 -0.347 0.000 0.658 28 V HN 0.151 nan 8.190 nan 0.000 0.452 29 V N 0.071 119.886 119.914 -0.165 0.000 2.255 29 V HA -0.326 3.825 4.120 0.051 0.000 0.247 29 V C 2.486 178.334 176.094 -0.410 0.000 1.051 29 V CA 2.499 64.588 62.300 -0.351 0.000 1.018 29 V CB -0.597 30.832 31.823 -0.657 0.000 0.641 29 V HN 0.649 nan 8.190 nan 0.000 0.445 30 E N -0.264 119.811 120.200 -0.208 0.000 2.118 30 E HA -0.320 4.061 4.350 0.051 0.000 0.195 30 E C 2.197 178.731 176.600 -0.109 0.000 0.992 30 E CA 1.698 58.035 56.400 -0.105 0.000 0.804 30 E CB -0.171 29.696 29.700 0.278 0.000 0.741 30 E HN 0.553 nan 8.360 nan 0.000 0.458 31 Q N 0.204 120.010 119.800 0.009 0.000 2.119 31 Q HA -0.073 4.298 4.340 0.051 0.000 0.201 31 Q C 2.023 178.081 176.000 0.098 0.000 0.972 31 Q CA 1.352 57.213 55.803 0.096 0.000 0.847 31 Q CB -0.168 28.639 28.738 0.114 0.000 0.903 31 Q HN 0.417 nan 8.270 nan 0.000 0.433 32 L N -0.630 120.575 121.223 -0.030 0.000 2.056 32 L HA -0.162 4.209 4.340 0.051 0.000 0.207 32 L C 2.222 179.087 176.870 -0.009 0.000 1.078 32 L CA 0.908 55.760 54.840 0.021 0.000 0.749 32 L CB -0.419 41.587 42.059 -0.089 0.000 0.901 32 L HN 0.264 nan 8.230 nan 0.000 0.433 33 L N -0.867 120.175 121.223 -0.302 0.000 2.046 33 L HA -0.188 4.183 4.340 0.051 0.000 0.208 33 L C 2.681 179.205 176.870 -0.576 0.000 1.077 33 L CA 0.991 55.487 54.840 -0.574 0.000 0.747 33 L CB -0.606 40.762 42.059 -1.153 0.000 0.896 33 L HN 0.259 nan 8.230 nan 0.000 0.432 34 E N -0.376 119.537 120.200 -0.478 0.000 2.160 34 E HA -0.189 4.192 4.350 0.051 0.000 0.195 34 E C 1.605 178.072 176.600 -0.221 0.000 0.991 34 E CA 1.102 57.365 56.400 -0.229 0.000 0.810 34 E CB -0.161 29.488 29.700 -0.085 0.000 0.742 34 E HN 0.582 nan 8.360 nan 0.000 0.466 35 H N -0.704 118.328 119.070 -0.064 0.000 2.567 35 H HA 0.157 4.744 4.556 0.052 0.000 0.294 35 H C 1.031 176.225 175.328 -0.223 0.000 1.050 35 H CA 0.600 56.623 56.048 -0.042 0.000 1.168 35 H CB 0.354 30.191 29.762 0.125 0.000 1.422 35 H HN 0.272 nan 8.280 nan 0.000 0.562 36 G N 0.708 109.416 108.800 -0.154 0.000 2.162 36 G HA2 -0.307 3.684 3.960 0.051 0.000 0.260 36 G HA3 -0.307 3.684 3.960 0.051 0.000 0.260 36 G C -0.292 174.420 174.900 -0.313 0.000 0.976 36 G CA -0.005 44.954 45.100 -0.235 0.000 0.655 36 G HN 0.349 nan 8.290 nan 0.000 0.533 37 Y N 0.697 120.964 120.300 -0.055 0.000 2.301 37 Y HA 0.550 5.131 4.550 0.053 0.000 0.325 37 Y C 1.112 176.956 175.900 -0.094 0.000 1.203 37 Y CA -0.441 57.619 58.100 -0.067 0.000 1.255 37 Y CB 0.925 39.343 38.460 -0.070 0.000 1.232 37 Y HN 0.011 nan 8.280 nan 0.000 0.501 38 K N 2.041 122.490 120.400 0.081 0.000 2.172 38 K HA 0.574 4.925 4.320 0.051 0.000 0.276 38 K C -1.183 175.404 176.600 -0.021 0.000 1.013 38 K CA -0.596 55.694 56.287 0.005 0.000 0.913 38 K CB 1.313 33.806 32.500 -0.011 0.000 1.055 38 K HN 0.322 nan 8.250 nan 0.000 0.461 39 V N 2.908 122.785 119.914 -0.062 0.000 2.604 39 V HA 0.393 4.544 4.120 0.051 0.000 0.305 39 V C -0.457 175.478 176.094 -0.264 0.000 1.043 39 V CA -0.938 61.303 62.300 -0.099 0.000 0.888 39 V CB 1.778 33.585 31.823 -0.027 0.000 0.995 39 V HN 0.703 nan 8.190 nan 0.000 0.429 40 R N 2.618 122.971 120.500 -0.245 0.000 2.310 40 R HA 0.605 4.976 4.340 0.051 0.000 0.316 40 R C -0.031 176.140 176.300 -0.216 0.000 1.004 40 R CA -0.290 55.612 56.100 -0.329 0.000 0.900 40 R CB 1.062 31.246 30.300 -0.193 0.000 1.152 40 R HN 0.933 nan 8.270 nan 0.000 0.513 41 G N 1.974 110.615 108.800 -0.264 0.000 2.356 41 G HA2 0.311 4.302 3.960 0.051 0.000 0.298 41 G HA3 0.311 4.302 3.960 0.051 0.000 0.298 41 G C -0.204 174.756 174.900 0.099 0.000 1.145 41 G CA -0.368 44.798 45.100 0.111 0.000 0.850 41 G HN 0.583 nan 8.290 nan 0.000 0.487 42 T N -1.256 113.366 114.554 0.113 0.000 2.925 42 T HA 0.829 5.209 4.350 0.051 0.000 0.285 42 T C -0.061 174.713 174.700 0.123 0.000 1.021 42 T CA -0.154 62.010 62.100 0.107 0.000 1.042 42 T CB 2.037 70.980 68.868 0.124 0.000 1.037 42 T HN 1.553 nan 8.240 nan 0.000 0.481 43 A N 1.613 124.492 122.820 0.098 0.000 2.610 43 A HA 0.631 4.982 4.320 0.051 0.000 0.291 43 A C 0.740 178.359 177.584 0.058 0.000 1.086 43 A CA -1.050 51.041 52.037 0.089 0.000 0.677 43 A CB 1.062 20.127 19.000 0.108 0.000 1.278 43 A HN 0.814 nan 8.150 nan 0.000 0.414 44 R N 0.120 120.650 120.500 0.051 0.000 2.237 44 R HA 0.034 4.405 4.340 0.051 0.000 0.219 44 R C 0.381 176.698 176.300 0.029 0.000 1.080 44 R CA 1.462 57.581 56.100 0.033 0.000 0.995 44 R CB -0.173 30.148 30.300 0.035 0.000 0.875 44 R HN 0.828 nan 8.270 nan 0.000 0.462 45 S N -2.837 112.887 115.700 0.040 0.000 2.570 45 S HA 0.522 5.022 4.470 0.051 0.000 0.270 45 S C 0.221 174.851 174.600 0.050 0.000 1.149 45 S CA -0.529 57.693 58.200 0.036 0.000 0.837 45 S CB 1.848 65.067 63.200 0.032 0.000 1.124 45 S HN -0.021 nan 8.310 nan 0.000 0.465 46 A N 1.745 124.592 122.820 0.045 0.000 1.969 46 A HA 0.051 4.402 4.320 0.051 0.000 0.218 46 A C 2.261 179.883 177.584 0.063 0.000 1.169 46 A CA 1.879 53.951 52.037 0.059 0.000 0.635 46 A CB -1.394 17.633 19.000 0.045 0.000 0.810 46 A HN 1.576 nan 8.150 nan 0.000 0.445 47 S N 0.186 115.914 115.700 0.046 0.000 2.383 47 S HA -0.156 4.345 4.470 0.051 0.000 0.227 47 S C 1.715 176.339 174.600 0.041 0.000 1.026 47 S CA 1.393 59.616 58.200 0.038 0.000 0.981 47 S CB -0.411 62.805 63.200 0.027 0.000 0.818 47 S HN 0.585 nan 8.310 nan 0.000 0.472 48 K N 0.607 121.036 120.400 0.049 0.000 2.442 48 K HA 0.157 4.508 4.320 0.051 0.000 0.198 48 K C 1.293 177.931 176.600 0.063 0.000 1.044 48 K CA 0.814 57.131 56.287 0.051 0.000 0.948 48 K CB -0.249 32.286 32.500 0.058 0.000 0.762 48 K HN 0.424 nan 8.250 nan 0.000 0.472 49 L N -0.893 120.382 121.223 0.088 0.000 2.766 49 L HA 0.178 4.549 4.340 0.051 0.000 0.242 49 L C 1.896 178.814 176.870 0.079 0.000 1.136 49 L CA -0.183 54.730 54.840 0.122 0.000 0.933 49 L CB 0.206 42.415 42.059 0.249 0.000 1.241 49 L HN 0.052 nan 8.230 nan 0.000 0.522 50 A N 1.069 123.919 122.820 0.049 0.000 1.873 50 A HA -0.264 4.086 4.320 0.051 0.000 0.218 50 A C 1.950 179.515 177.584 -0.031 0.000 1.193 50 A CA 2.243 54.295 52.037 0.025 0.000 0.629 50 A CB -0.477 18.532 19.000 0.016 0.000 0.826 50 A HN 0.464 nan 8.150 nan 0.000 0.447 51 N N 0.174 118.834 118.700 -0.067 0.000 2.058 51 N HA -0.117 4.654 4.740 0.051 0.000 0.191 51 N C 1.724 177.081 175.510 -0.255 0.000 1.037 51 N CA 1.616 54.590 53.050 -0.127 0.000 0.848 51 N CB -0.634 37.789 38.487 -0.108 0.000 1.021 51 N HN 0.516 nan 8.380 nan 0.000 0.422 52 L N 0.819 121.834 121.223 -0.347 0.000 2.083 52 L HA -0.172 4.199 4.340 0.051 0.000 0.209 52 L C 2.582 179.002 176.870 -0.750 0.000 1.083 52 L CA 0.945 55.300 54.840 -0.809 0.000 0.752 52 L CB -0.362 41.143 42.059 -0.923 0.000 0.899 52 L HN 0.145 nan 8.230 nan 0.000 0.433 53 Q N 0.872 120.551 119.800 -0.202 0.000 2.084 53 Q HA -0.249 4.122 4.340 0.051 0.000 0.202 53 Q C 2.120 178.133 176.000 0.022 0.000 0.978 53 Q CA 1.789 57.660 55.803 0.113 0.000 0.844 53 Q CB -0.127 28.753 28.738 0.236 0.000 0.898 53 Q HN 0.270 nan 8.270 nan 0.000 0.426 54 K N -0.259 120.092 120.400 -0.081 0.000 2.057 54 K HA -0.187 4.164 4.320 0.051 0.000 0.207 54 K C 2.254 178.765 176.600 -0.148 0.000 1.049 54 K CA 1.328 57.566 56.287 -0.083 0.000 0.931 54 K CB -0.193 32.251 32.500 -0.094 0.000 0.714 54 K HN 0.182 nan 8.250 nan 0.000 0.440 55 R N -0.205 120.106 120.500 -0.314 0.000 2.070 55 R HA -0.158 4.212 4.340 0.051 0.000 0.233 55 R C 1.909 178.028 176.300 -0.302 0.000 1.137 55 R CA 1.800 57.647 56.100 -0.422 0.000 0.945 55 R CB -0.272 29.581 30.300 -0.746 0.000 0.845 55 R HN 0.346 nan 8.270 nan 0.000 0.430 56 W N 1.364 122.573 121.300 -0.152 0.000 2.467 56 W HA -0.064 4.627 4.660 0.051 0.000 0.275 56 W C 1.576 178.111 176.519 0.026 0.000 1.239 56 W CA 0.273 57.593 57.345 -0.042 0.000 1.266 56 W CB -0.622 28.779 29.460 -0.097 0.000 1.112 56 W HN 0.231 nan 8.180 nan 0.000 0.576 57 D N -0.099 120.421 120.400 0.201 0.000 2.178 57 D HA -0.077 4.593 4.640 0.051 0.000 0.202 57 D C 2.217 178.549 176.300 0.053 0.000 0.974 57 D CA 1.629 55.715 54.000 0.144 0.000 0.841 57 D CB -0.334 40.530 40.800 0.107 0.000 0.953 57 D HN 0.054 nan 8.370 nan 0.000 0.478 58 A N 0.326 123.136 122.820 -0.017 0.000 1.975 58 A HA -0.052 4.299 4.320 0.051 0.000 0.215 58 A C 2.071 179.575 177.584 -0.132 0.000 1.170 58 A CA 0.912 52.908 52.037 -0.068 0.000 0.656 58 A CB -0.032 18.913 19.000 -0.091 0.000 0.821 58 A HN 0.069 nan 8.150 nan 0.000 0.449 59 K N -1.972 118.293 120.400 -0.225 0.000 2.166 59 K HA 0.031 4.381 4.320 0.051 0.000 0.201 59 K C -0.646 175.575 176.600 -0.632 0.000 1.052 59 K CA 0.653 56.636 56.287 -0.507 0.000 0.969 59 K CB 0.119 32.162 32.500 -0.763 0.000 0.761 59 K HN 0.454 nan 8.250 nan 0.000 0.459 60 Y N 1.704 122.045 120.300 0.069 0.000 2.511 60 Y HA 0.313 4.895 4.550 0.052 0.000 0.356 60 Y C -2.522 173.422 175.900 0.073 0.000 1.002 60 Y CA -3.304 54.831 58.100 0.057 0.000 1.127 60 Y CB 0.515 39.006 38.460 0.052 0.000 1.137 60 Y HN 0.036 nan 8.280 nan 0.000 0.652 61 P HA 0.010 nan 4.420 nan 0.000 0.264 61 P C 1.048 178.414 177.300 0.110 0.000 1.183 61 P CA 1.543 64.707 63.100 0.107 0.000 0.763 61 P CB 1.128 32.861 31.700 0.054 0.000 0.807 62 G N 3.444 112.308 108.800 0.106 0.000 2.166 62 G HA2 -0.278 3.713 3.960 0.051 0.000 0.260 62 G HA3 -0.278 3.713 3.960 0.051 0.000 0.260 62 G C 1.045 175.990 174.900 0.076 0.000 0.986 62 G CA 0.001 45.147 45.100 0.077 0.000 0.683 62 G HN 0.525 nan 8.290 nan 0.000 0.527 63 R N -1.465 119.108 120.500 0.123 0.000 2.250 63 R HA 0.336 4.707 4.340 0.051 0.000 0.194 63 R C 0.604 176.962 176.300 0.098 0.000 0.927 63 R CA 0.078 56.231 56.100 0.088 0.000 1.052 63 R CB 0.053 30.405 30.300 0.087 0.000 1.055 63 R HN 0.497 nan 8.270 nan 0.000 0.537 64 F N 1.382 121.336 119.950 0.007 0.000 2.480 64 F HA 0.408 4.966 4.527 0.052 0.000 0.329 64 F C -0.483 175.336 175.800 0.032 0.000 1.091 64 F CA -1.054 56.931 58.000 -0.024 0.000 0.972 64 F CB 1.554 40.555 39.000 0.002 0.000 1.150 64 F HN -0.211 nan 8.300 nan 0.000 0.467 65 E N 3.698 123.316 120.200 -0.970 0.000 2.224 65 E HA 0.295 4.676 4.350 0.051 0.000 0.265 65 E C -1.353 174.722 176.600 -0.874 0.000 0.878 65 E CA -0.641 55.377 56.400 -0.636 0.000 0.759 65 E CB 1.768 31.264 29.700 -0.341 0.000 1.164 65 E HN 0.661 nan 8.360 nan 0.000 0.414 66 T N 2.145 116.475 114.554 -0.372 0.000 2.869 66 T HA 0.600 4.980 4.350 0.051 0.000 0.295 66 T C -0.442 174.206 174.700 -0.088 0.000 0.987 66 T CA -0.184 61.844 62.100 -0.120 0.000 1.109 66 T CB 1.205 70.149 68.868 0.126 0.000 0.932 66 T HN 0.531 nan 8.240 nan 0.000 0.518 67 A N 2.540 125.336 122.820 -0.041 0.000 2.532 67 A HA 0.857 5.207 4.320 0.051 0.000 0.290 67 A C -1.168 176.425 177.584 0.014 0.000 1.143 67 A CA -0.673 51.349 52.037 -0.025 0.000 0.728 67 A CB 1.542 20.517 19.000 -0.042 0.000 1.317 67 A HN 0.629 nan 8.150 nan 0.000 0.414 68 V N 0.203 120.119 119.914 0.003 0.000 2.656 68 V HA 0.638 4.789 4.120 0.051 0.000 0.307 68 V C -0.940 175.140 176.094 -0.024 0.000 1.051 68 V CA -0.441 61.862 62.300 0.004 0.000 0.893 68 V CB 1.816 33.641 31.823 0.003 0.000 0.999 68 V HN 0.726 nan 8.190 nan 0.000 0.426 69 V N 3.760 123.655 119.914 -0.031 0.000 2.501 69 V HA 0.294 4.445 4.120 0.051 0.000 0.277 69 V C 0.465 176.520 176.094 -0.066 0.000 1.004 69 V CA -0.340 61.903 62.300 -0.095 0.000 0.862 69 V CB 1.262 32.988 31.823 -0.161 0.000 1.035 69 V HN 0.921 nan 8.190 nan 0.000 0.448 70 E N 1.605 121.770 120.200 -0.059 0.000 2.051 70 E HA -0.099 4.282 4.350 0.051 0.000 0.192 70 E C 0.727 177.308 176.600 -0.032 0.000 0.991 70 E CA 1.299 57.680 56.400 -0.032 0.000 0.799 70 E CB 0.198 29.883 29.700 -0.026 0.000 0.748 70 E HN 0.714 nan 8.360 nan 0.000 0.449 71 D N -0.861 119.503 120.400 -0.059 0.000 2.462 71 D HA 0.082 4.753 4.640 0.051 0.000 0.245 71 D C 0.570 176.821 176.300 -0.082 0.000 1.122 71 D CA -0.262 53.711 54.000 -0.044 0.000 0.864 71 D CB 0.695 41.477 40.800 -0.031 0.000 1.098 71 D HN 0.057 nan 8.370 nan 0.000 0.541 72 M N 2.000 121.577 119.600 -0.038 0.000 2.549 72 M HA 0.057 4.568 4.480 0.051 0.000 0.260 72 M C 0.319 176.645 176.300 0.043 0.000 1.076 72 M CA 1.106 56.398 55.300 -0.013 0.000 1.090 72 M CB 0.085 32.773 32.600 0.147 0.000 1.418 72 M HN 0.248 nan 8.290 nan 0.000 0.486 73 L N 0.391 121.628 121.223 0.025 0.000 2.477 73 L HA 0.224 4.595 4.340 0.051 0.000 0.220 73 L C 1.141 178.019 176.870 0.013 0.000 1.106 73 L CA 0.078 54.938 54.840 0.034 0.000 0.851 73 L CB -0.151 41.928 42.059 0.033 0.000 0.994 73 L HN 0.297 nan 8.230 nan 0.000 0.462 74 K N 2.193 122.584 120.400 -0.015 0.000 2.298 74 K HA 0.058 4.409 4.320 0.051 0.000 0.280 74 K C 0.040 176.628 176.600 -0.019 0.000 1.032 74 K CA -0.587 55.688 56.287 -0.019 0.000 0.958 74 K CB 0.702 33.182 32.500 -0.033 0.000 0.978 74 K HN -0.020 nan 8.250 nan 0.000 0.472 75 Q N 2.803 122.603 119.800 -0.000 0.000 2.315 75 Q HA 0.074 4.444 4.340 0.051 0.000 0.289 75 Q C 0.662 176.662 176.000 0.001 0.000 1.044 75 Q CA 0.886 56.696 55.803 0.012 0.000 0.920 75 Q CB 0.525 29.273 28.738 0.017 0.000 1.214 75 Q HN 0.934 nan 8.270 nan 0.000 0.392 76 G N 1.859 110.669 108.800 0.017 0.000 2.176 76 G HA2 -0.361 3.630 3.960 0.051 0.000 0.253 76 G HA3 -0.361 3.630 3.960 0.051 0.000 0.253 76 G C 0.900 175.779 174.900 -0.035 0.000 0.979 76 G CA 0.562 45.667 45.100 0.009 0.000 0.641 76 G HN 1.113 nan 8.290 nan 0.000 0.530 77 A N -0.632 122.126 122.820 -0.104 0.000 2.042 77 A HA 0.092 4.443 4.320 0.051 0.000 0.222 77 A C 1.809 179.143 177.584 -0.418 0.000 1.167 77 A CA 2.253 54.112 52.037 -0.298 0.000 0.649 77 A CB -0.425 18.299 19.000 -0.460 0.000 0.809 77 A HN 0.970 nan 8.150 nan 0.000 0.457 78 Y N -0.834 119.457 120.300 -0.014 0.000 2.467 78 Y HA 0.078 4.643 4.550 0.024 0.000 0.250 78 Y C 1.504 177.390 175.900 -0.023 0.000 1.155 78 Y CA -0.225 57.862 58.100 -0.021 0.000 1.249 78 Y CB 0.248 38.688 38.460 -0.032 0.000 1.146 78 Y HN 0.212 nan 8.280 nan 0.000 0.524 79 D N 1.035 121.489 120.400 0.091 0.000 2.172 79 D HA -0.197 4.474 4.640 0.051 0.000 0.196 79 D C 1.629 177.951 176.300 0.035 0.000 0.999 79 D CA 1.578 55.611 54.000 0.055 0.000 0.856 79 D CB 0.166 40.983 40.800 0.030 0.000 0.934 79 D HN 0.432 nan 8.370 nan 0.000 0.453 80 E N 0.232 120.445 120.200 0.022 0.000 2.042 80 E HA -0.062 4.319 4.350 0.051 0.000 0.189 80 E C 2.580 179.186 176.600 0.011 0.000 0.974 80 E CA 0.540 56.944 56.400 0.008 0.000 0.806 80 E CB -0.497 29.199 29.700 -0.006 0.000 0.769 80 E HN 0.329 nan 8.360 nan 0.000 0.451 81 V N -0.019 119.910 119.914 0.026 0.000 2.720 81 V HA -0.095 4.056 4.120 0.051 0.000 0.256 81 V C 2.192 178.297 176.094 0.019 0.000 1.082 81 V CA 1.282 63.597 62.300 0.025 0.000 1.101 81 V CB -0.660 31.199 31.823 0.060 0.000 0.693 81 V HN 0.109 nan 8.190 nan 0.000 0.479 82 I N -0.347 120.245 120.570 0.037 0.000 3.251 82 I HA 0.091 4.292 4.170 0.051 0.000 0.277 82 I C 1.195 177.300 176.117 -0.019 0.000 1.268 82 I CA 0.027 61.325 61.300 -0.003 0.000 1.449 82 I CB -0.068 37.932 38.000 0.001 0.000 1.083 82 I HN 0.248 nan 8.210 nan 0.000 0.464 83 K N 1.243 121.637 120.400 -0.010 0.000 2.453 83 K HA 0.121 4.472 4.320 0.051 0.000 0.280 83 K C 1.023 177.608 176.600 -0.025 0.000 1.045 83 K CA 0.848 57.126 56.287 -0.015 0.000 1.059 83 K CB 0.087 32.581 32.500 -0.011 0.000 0.901 83 K HN 0.421 nan 8.250 nan 0.000 0.475 84 G N 1.533 110.318 108.800 -0.025 0.000 2.179 84 G HA2 -0.319 3.672 3.960 0.051 0.000 0.260 84 G HA3 -0.319 3.672 3.960 0.051 0.000 0.260 84 G C 0.177 175.056 174.900 -0.035 0.000 0.977 84 G CA 0.102 45.186 45.100 -0.027 0.000 0.641 84 G HN 0.822 nan 8.290 nan 0.000 0.533 85 A N -0.088 122.705 122.820 -0.046 0.000 2.366 85 A HA 0.844 5.195 4.320 0.051 0.000 0.272 85 A C 1.306 178.853 177.584 -0.062 0.000 1.135 85 A CA 0.910 52.908 52.037 -0.065 0.000 0.804 85 A CB 1.036 19.983 19.000 -0.090 0.000 1.064 85 A HN 1.673 nan 8.150 nan 0.000 0.499 86 A N 2.269 125.053 122.820 -0.060 0.000 2.115 86 A HA 0.550 4.901 4.320 0.051 0.000 0.211 86 A C 1.046 178.584 177.584 -0.077 0.000 1.169 86 A CA 0.954 52.962 52.037 -0.048 0.000 0.787 86 A CB -0.022 18.966 19.000 -0.021 0.000 0.858 86 A HN 1.621 nan 8.150 nan 0.000 0.474 87 G N -1.432 107.294 108.800 -0.123 0.000 2.659 87 G HA2 0.526 4.517 3.960 0.051 0.000 0.296 87 G HA3 0.526 4.517 3.960 0.051 0.000 0.296 87 G C -1.707 173.048 174.900 -0.242 0.000 1.369 87 G CA -0.347 44.650 45.100 -0.171 0.000 0.937 87 G HN 0.314 nan 8.290 nan 0.000 0.485 88 V N 0.162 119.865 119.914 -0.350 0.000 2.686 88 V HA 0.748 4.899 4.120 0.051 0.000 0.306 88 V C -0.066 175.632 176.094 -0.659 0.000 1.065 88 V CA -0.722 61.264 62.300 -0.523 0.000 0.894 88 V CB 1.744 33.137 31.823 -0.717 0.000 1.004 88 V HN 1.301 nan 8.190 nan 0.000 0.424 89 A N 2.631 125.166 122.820 -0.475 0.000 2.328 89 A HA 0.610 4.960 4.320 0.051 0.000 0.318 89 A C -0.716 176.680 177.584 -0.314 0.000 1.347 89 A CA -0.404 51.420 52.037 -0.354 0.000 0.842 89 A CB -0.020 18.860 19.000 -0.200 0.000 1.148 89 A HN 0.973 nan 8.150 nan 0.000 0.499 90 H N 3.208 121.983 119.070 -0.492 0.000 2.911 90 H HA 0.477 5.072 4.556 0.064 0.000 0.273 90 H C 0.258 175.530 175.328 -0.094 0.000 1.157 90 H CA -0.474 55.403 56.048 -0.285 0.000 1.402 90 H CB 0.104 29.753 29.762 -0.188 0.000 1.463 90 H HN 0.546 nan 8.280 nan 0.000 0.475 91 I N 3.140 123.509 120.570 -0.335 0.000 4.154 91 I HA 0.295 4.496 4.170 0.051 0.000 0.334 91 I C 0.924 176.878 176.117 -0.272 0.000 1.371 91 I CA -0.263 60.886 61.300 -0.252 0.000 1.110 91 I CB 0.227 38.130 38.000 -0.162 0.000 1.085 91 I HN 0.498 nan 8.210 nan 0.000 0.398 92 A N 1.653 124.237 122.820 -0.393 0.000 2.351 92 A HA 0.633 4.984 4.320 0.051 0.000 0.257 92 A C 0.372 177.848 177.584 -0.181 0.000 1.087 92 A CA 0.140 52.065 52.037 -0.186 0.000 0.798 92 A CB 0.331 19.328 19.000 -0.005 0.000 1.033 92 A HN 0.377 nan 8.150 nan 0.000 0.488 93 S N -0.370 115.312 115.700 -0.030 0.000 2.547 93 S HA 0.531 5.032 4.470 0.051 0.000 0.270 93 S C -0.922 173.708 174.600 0.050 0.000 1.150 93 S CA -0.754 57.456 58.200 0.015 0.000 0.850 93 S CB 0.773 63.983 63.200 0.016 0.000 1.118 93 S HN 0.935 nan 8.310 nan 0.000 0.461 94 V N 2.551 122.500 119.914 0.059 0.000 2.555 94 V HA 0.132 4.282 4.120 0.051 0.000 0.286 94 V C 1.095 177.223 176.094 0.057 0.000 1.044 94 V CA -0.360 61.976 62.300 0.060 0.000 1.026 94 V CB 1.143 32.999 31.823 0.055 0.000 0.981 94 V HN 0.837 nan 8.190 nan 0.000 0.480 95 V N 3.279 123.237 119.914 0.073 0.000 3.623 95 V HA -0.038 4.113 4.120 0.051 0.000 0.274 95 V C 1.509 177.658 176.094 0.093 0.000 1.244 95 V CA 0.683 63.036 62.300 0.089 0.000 1.182 95 V CB -0.412 31.498 31.823 0.145 0.000 0.925 95 V HN 0.971 nan 8.190 nan 0.000 0.462 96 S N 1.213 116.954 115.700 0.069 0.000 3.631 96 S HA -0.100 4.401 4.470 0.051 0.000 0.431 96 S C -0.390 174.239 174.600 0.047 0.000 1.132 96 S CA 0.063 58.309 58.200 0.075 0.000 1.188 96 S CB -0.671 62.554 63.200 0.043 0.000 0.805 96 S HN 0.418 nan 8.310 nan 0.000 0.526 97 F N 5.119 125.101 119.950 0.053 0.000 2.313 97 F HA 0.519 5.077 4.527 0.051 0.000 0.369 97 F C 0.591 176.422 175.800 0.052 0.000 1.109 97 F CA 0.209 58.242 58.000 0.054 0.000 1.132 97 F CB 0.977 40.005 39.000 0.047 0.000 1.291 97 F HN 0.607 nan 8.300 nan 0.000 0.496 98 S N 3.194 118.992 115.700 0.163 0.000 2.622 98 S HA 0.235 4.735 4.470 0.051 0.000 0.275 98 S C -0.616 174.044 174.600 0.099 0.000 1.112 98 S CA -0.873 57.415 58.200 0.146 0.000 0.837 98 S CB 0.893 64.163 63.200 0.117 0.000 1.082 98 S HN 0.522 nan 8.310 nan 0.000 0.456 99 N N 1.061 119.827 118.700 0.111 0.000 2.214 99 N HA 0.195 4.965 4.740 0.051 0.000 0.214 99 N C -0.941 174.643 175.510 0.123 0.000 1.132 99 N CA -0.047 53.070 53.050 0.112 0.000 0.856 99 N CB 0.374 38.929 38.487 0.114 0.000 1.020 99 N HN 0.267 nan 8.380 nan 0.000 0.509 100 K N 0.569 121.035 120.400 0.111 0.000 2.312 100 K HA 0.089 4.440 4.320 0.051 0.000 0.287 100 K C 0.786 177.469 176.600 0.139 0.000 1.062 100 K CA -0.423 55.940 56.287 0.126 0.000 0.934 100 K CB 0.390 32.951 32.500 0.102 0.000 1.027 100 K HN -0.009 nan 8.250 nan 0.000 0.478 101 Y N 3.132 123.472 120.300 0.066 0.000 1.993 101 Y HA -0.409 4.173 4.550 0.052 0.000 0.267 101 Y C 1.215 177.150 175.900 0.058 0.000 1.155 101 Y CA 2.304 60.443 58.100 0.066 0.000 1.105 101 Y CB 0.067 38.562 38.460 0.059 0.000 0.960 101 Y HN 0.734 nan 8.280 nan 0.000 0.486 102 D N 0.012 120.529 120.400 0.196 0.000 2.133 102 D HA -0.191 4.479 4.640 0.051 0.000 0.195 102 D C 1.905 178.210 176.300 0.008 0.000 0.997 102 D CA 1.916 55.971 54.000 0.092 0.000 0.840 102 D CB -0.423 40.466 40.800 0.149 0.000 0.947 102 D HN 0.605 nan 8.370 nan 0.000 0.452 103 E N -0.328 119.892 120.200 0.033 0.000 2.472 103 E HA -0.047 4.334 4.350 0.051 0.000 0.200 103 E C 1.596 178.197 176.600 0.002 0.000 1.046 103 E CA 0.121 56.538 56.400 0.028 0.000 0.871 103 E CB 0.509 30.241 29.700 0.053 0.000 0.806 103 E HN 0.144 nan 8.360 nan 0.000 0.533 104 V N -0.838 119.048 119.914 -0.047 0.000 2.911 104 V HA -0.073 4.078 4.120 0.051 0.000 0.237 104 V C 1.913 177.935 176.094 -0.120 0.000 1.156 104 V CA 0.363 62.625 62.300 -0.064 0.000 1.180 104 V CB 0.492 32.282 31.823 -0.055 0.000 0.932 104 V HN 0.050 nan 8.190 nan 0.000 0.483 105 V N 0.308 120.071 119.914 -0.253 0.000 2.379 105 V HA -0.213 3.938 4.120 0.051 0.000 0.245 105 V C 2.609 178.622 176.094 -0.135 0.000 1.044 105 V CA 2.648 64.780 62.300 -0.280 0.000 1.036 105 V CB -0.867 30.588 31.823 -0.613 0.000 0.664 105 V HN 0.574 nan 8.190 nan 0.000 0.453 106 T N 0.576 115.074 114.554 -0.094 0.000 2.652 106 T HA -0.132 4.249 4.350 0.051 0.000 0.267 106 T C 0.014 174.707 174.700 -0.011 0.000 1.039 106 T CA 2.198 64.282 62.100 -0.027 0.000 1.153 106 T CB -1.206 67.663 68.868 0.002 0.000 0.863 106 T HN 0.434 nan 8.240 nan 0.000 0.428 107 P HA 0.035 nan 4.420 nan 0.000 0.217 107 P C 1.493 178.804 177.300 0.019 0.000 1.150 107 P CA 1.162 64.270 63.100 0.014 0.000 0.832 107 P CB -0.200 31.512 31.700 0.019 0.000 0.787 108 A N -0.515 122.304 122.820 -0.001 0.000 1.883 108 A HA -0.200 4.151 4.320 0.051 0.000 0.217 108 A C 2.208 179.802 177.584 0.018 0.000 1.186 108 A CA 1.606 53.647 52.037 0.007 0.000 0.624 108 A CB -1.637 17.347 19.000 -0.028 0.000 0.822 108 A HN 0.106 nan 8.150 nan 0.000 0.444 109 I N -0.474 120.096 120.570 -0.001 0.000 2.202 109 I HA -0.184 4.016 4.170 0.051 0.000 0.242 109 I C 2.760 178.877 176.117 -0.000 0.000 1.091 109 I CA 1.105 62.405 61.300 -0.001 0.000 1.368 109 I CB -0.777 37.221 38.000 -0.002 0.000 1.058 109 I HN 0.402 nan 8.210 nan 0.000 0.410 110 G N 0.630 109.435 108.800 0.009 0.000 2.476 110 G HA2 -0.232 3.759 3.960 0.051 0.000 0.218 110 G HA3 -0.232 3.759 3.960 0.051 0.000 0.218 110 G C 1.716 176.630 174.900 0.023 0.000 1.164 110 G CA 0.948 46.055 45.100 0.012 0.000 0.768 110 G HN 0.507 nan 8.290 nan 0.000 0.560 111 G N -0.110 108.727 108.800 0.062 0.000 2.422 111 G HA2 -0.116 3.875 3.960 0.051 0.000 0.218 111 G HA3 -0.116 3.875 3.960 0.051 0.000 0.218 111 G C 1.845 176.812 174.900 0.111 0.000 1.146 111 G CA 1.727 46.904 45.100 0.129 0.000 0.769 111 G HN 0.397 nan 8.290 nan 0.000 0.547 112 T N 1.335 115.938 114.554 0.081 0.000 2.737 112 T HA -0.015 4.366 4.350 0.051 0.000 0.265 112 T C 2.426 176.986 174.700 -0.233 0.000 1.038 112 T CA 0.861 62.956 62.100 -0.008 0.000 1.144 112 T CB -0.194 68.684 68.868 0.017 0.000 0.866 112 T HN 0.148 nan 8.240 nan 0.000 0.434 113 L N 1.124 122.224 121.223 -0.205 0.000 2.093 113 L HA -0.074 4.297 4.340 0.051 0.000 0.208 113 L C 2.635 179.310 176.870 -0.326 0.000 1.085 113 L CA 0.947 55.585 54.840 -0.336 0.000 0.755 113 L CB -0.592 41.348 42.059 -0.199 0.000 0.904 113 L HN 0.225 nan 8.230 nan 0.000 0.435 114 N N 0.478 119.083 118.700 -0.158 0.000 2.104 114 N HA -0.184 4.587 4.740 0.051 0.000 0.190 114 N C 1.763 177.205 175.510 -0.113 0.000 1.024 114 N CA 1.653 54.668 53.050 -0.058 0.000 0.853 114 N CB -0.035 38.502 38.487 0.082 0.000 1.008 114 N HN 0.304 nan 8.380 nan 0.000 0.424 115 A N 0.322 122.956 122.820 -0.309 0.000 1.898 115 A HA -0.010 4.341 4.320 0.051 0.000 0.216 115 A C 2.371 179.745 177.584 -0.350 0.000 1.181 115 A CA 0.892 52.595 52.037 -0.556 0.000 0.620 115 A CB -0.727 17.676 19.000 -0.996 0.000 0.819 115 A HN 0.342 nan 8.150 nan 0.000 0.442 116 L N -0.877 120.029 121.223 -0.528 0.000 2.083 116 L HA -0.199 4.172 4.340 0.051 0.000 0.209 116 L C 2.876 179.490 176.870 -0.426 0.000 1.083 116 L CA 1.371 55.775 54.840 -0.727 0.000 0.752 116 L CB -0.460 40.935 42.059 -1.106 0.000 0.899 116 L HN 0.369 nan 8.230 nan 0.000 0.433 117 R N -0.107 120.155 120.500 -0.398 0.000 2.081 117 R HA -0.145 4.226 4.340 0.051 0.000 0.235 117 R C 2.443 178.757 176.300 0.022 0.000 1.131 117 R CA 1.334 57.387 56.100 -0.077 0.000 0.960 117 R CB -0.581 29.695 30.300 -0.041 0.000 0.856 117 R HN 0.351 nan 8.270 nan 0.000 0.436 118 A N 1.555 124.356 122.820 -0.032 0.000 1.883 118 A HA -0.158 4.193 4.320 0.051 0.000 0.217 118 A C 2.429 180.007 177.584 -0.010 0.000 1.186 118 A CA 1.847 53.887 52.037 0.005 0.000 0.624 118 A CB -0.715 18.288 19.000 0.005 0.000 0.822 118 A HN 0.410 nan 8.150 nan 0.000 0.444 119 A N -0.245 122.527 122.820 -0.080 0.000 1.902 119 A HA 0.160 4.510 4.320 0.051 0.000 0.217 119 A C 2.513 180.145 177.584 0.081 0.000 1.181 119 A CA 2.113 54.063 52.037 -0.145 0.000 0.623 119 A CB -1.049 17.654 19.000 -0.496 0.000 0.818 119 A HN 1.120 nan 8.150 nan 0.000 0.443 120 A N -0.182 122.822 122.820 0.307 0.000 1.908 120 A HA 0.127 4.478 4.320 0.051 0.000 0.218 120 A C 2.286 180.016 177.584 0.243 0.000 1.181 120 A CA 2.053 54.366 52.037 0.460 0.000 0.627 120 A CB -0.837 18.455 19.000 0.486 0.000 0.818 120 A HN 1.173 nan 8.150 nan 0.000 0.445 121 A N -1.292 121.623 122.820 0.158 0.000 2.278 121 A HA 0.344 4.695 4.320 0.051 0.000 0.212 121 A C 0.694 178.320 177.584 0.070 0.000 1.213 121 A CA 0.829 52.927 52.037 0.102 0.000 0.840 121 A CB -0.333 18.717 19.000 0.083 0.000 0.866 121 A HN 0.254 nan 8.150 nan 0.000 0.489 122 T N 1.296 115.891 114.554 0.068 0.000 2.963 122 T HA 0.349 4.730 4.350 0.051 0.000 0.343 122 T C -2.161 172.556 174.700 0.028 0.000 1.146 122 T CA -0.983 61.136 62.100 0.031 0.000 1.016 122 T CB 1.461 70.332 68.868 0.004 0.000 1.046 122 T HN 0.019 nan 8.240 nan 0.000 0.496 123 P HA -0.190 nan 4.420 nan 0.000 0.217 123 P C 1.806 179.076 177.300 -0.050 0.000 1.148 123 P CA 1.025 64.103 63.100 -0.036 0.000 0.834 123 P CB 0.100 31.772 31.700 -0.046 0.000 0.783 124 S N -1.729 113.953 115.700 -0.030 0.000 2.423 124 S HA -0.058 4.443 4.470 0.051 0.000 0.231 124 S C 0.965 175.551 174.600 -0.025 0.000 1.014 124 S CA 0.455 58.638 58.200 -0.030 0.000 0.965 124 S CB -1.384 61.800 63.200 -0.026 0.000 0.785 124 S HN -0.083 nan 8.310 nan 0.000 0.495 125 V N 2.926 122.828 119.914 -0.021 0.000 2.446 125 V HA 0.171 4.322 4.120 0.051 0.000 0.276 125 V C 0.970 177.097 176.094 0.055 0.000 1.030 125 V CA 0.157 62.441 62.300 -0.027 0.000 1.033 125 V CB 0.723 32.489 31.823 -0.095 0.000 0.993 125 V HN 0.440 nan 8.190 nan 0.000 0.477 126 K N 3.650 124.086 120.400 0.059 0.000 2.350 126 K HA 0.294 4.645 4.320 0.051 0.000 0.196 126 K C 0.536 177.251 176.600 0.192 0.000 1.084 126 K CA -0.027 56.343 56.287 0.138 0.000 0.967 126 K CB 0.545 33.095 32.500 0.083 0.000 0.950 126 K HN 0.373 nan 8.250 nan 0.000 0.512 127 R N 0.375 120.936 120.500 0.101 0.000 2.628 127 R HA 0.356 4.727 4.340 0.051 0.000 0.288 127 R C -1.665 174.666 176.300 0.052 0.000 0.980 127 R CA -0.657 55.512 56.100 0.116 0.000 0.891 127 R CB 1.513 31.835 30.300 0.036 0.000 1.188 127 R HN -0.067 nan 8.270 nan 0.000 0.450 128 F N 1.958 121.878 119.950 -0.049 0.000 2.539 128 F HA 0.471 5.026 4.527 0.046 0.000 0.318 128 F C -1.168 174.590 175.800 -0.070 0.000 1.135 128 F CA -0.927 56.972 58.000 -0.170 0.000 0.915 128 F CB 1.623 40.400 39.000 -0.371 0.000 1.176 128 F HN 0.138 nan 8.300 nan 0.000 0.440 129 V N 8.140 128.018 119.914 -0.060 0.000 2.487 129 V HA 0.626 4.777 4.120 0.051 0.000 0.298 129 V C -1.796 174.331 176.094 0.056 0.000 1.028 129 V CA -0.707 61.622 62.300 0.049 0.000 0.860 129 V CB 1.595 33.409 31.823 -0.015 0.000 0.991 129 V HN 0.743 nan 8.190 nan 0.000 0.427 130 L N 6.293 127.619 121.223 0.173 0.000 2.282 130 L HA 0.649 5.020 4.340 0.051 0.000 0.288 130 L C 0.292 177.225 176.870 0.106 0.000 1.033 130 L CA 0.547 55.505 54.840 0.196 0.000 0.807 130 L CB 1.847 44.012 42.059 0.177 0.000 1.209 130 L HN 0.736 nan 8.230 nan 0.000 0.423 131 T N 4.072 118.702 114.554 0.126 0.000 2.723 131 T HA 0.319 4.700 4.350 0.051 0.000 0.297 131 T C 0.343 175.093 174.700 0.083 0.000 0.925 131 T CA 0.020 62.208 62.100 0.147 0.000 1.030 131 T CB 0.756 69.724 68.868 0.167 0.000 0.905 131 T HN 0.762 nan 8.240 nan 0.000 0.502 132 S N 2.642 118.385 115.700 0.070 0.000 3.339 132 S HA 0.835 5.335 4.470 0.051 0.000 0.221 132 S C -0.056 174.587 174.600 0.072 0.000 1.059 132 S CA -0.472 57.770 58.200 0.070 0.000 1.365 132 S CB 1.095 64.347 63.200 0.087 0.000 1.065 132 S HN 0.687 nan 8.310 nan 0.000 0.618 133 S N -1.012 114.733 115.700 0.074 0.000 2.578 133 S HA 0.331 4.832 4.470 0.051 0.000 0.272 133 S C 0.511 175.179 174.600 0.114 0.000 1.145 133 S CA 0.277 58.535 58.200 0.097 0.000 0.835 133 S CB 0.655 63.934 63.200 0.132 0.000 1.104 133 S HN 0.892 nan 8.310 nan 0.000 0.458 134 T N 0.574 115.206 114.554 0.130 0.000 2.977 134 T HA -0.082 4.298 4.350 0.051 0.000 0.271 134 T C 1.922 176.734 174.700 0.187 0.000 1.105 134 T CA 1.674 63.887 62.100 0.187 0.000 1.116 134 T CB -1.139 67.783 68.868 0.090 0.000 0.878 134 T HN 1.246 nan 8.240 nan 0.000 0.509 135 V N 0.867 120.875 119.914 0.157 0.000 3.241 135 V HA -0.020 4.131 4.120 0.051 0.000 0.269 135 V C 2.460 178.628 176.094 0.123 0.000 1.151 135 V CA 1.264 63.645 62.300 0.135 0.000 1.158 135 V CB -1.377 30.532 31.823 0.143 0.000 0.764 135 V HN 0.652 nan 8.190 nan 0.000 0.508 136 S N 0.144 115.920 115.700 0.125 0.000 2.561 136 S HA 0.342 4.843 4.470 0.051 0.000 0.225 136 S C 1.688 176.366 174.600 0.130 0.000 0.977 136 S CA 0.733 59.038 58.200 0.175 0.000 0.926 136 S CB 0.238 63.552 63.200 0.191 0.000 0.769 136 S HN 0.953 nan 8.310 nan 0.000 0.533 137 A N 1.202 124.077 122.820 0.092 0.000 1.984 137 A HA 0.728 5.079 4.320 0.051 0.000 0.203 137 A C 0.595 178.220 177.584 0.069 0.000 1.292 137 A CA 0.481 52.536 52.037 0.031 0.000 0.782 137 A CB 0.045 19.097 19.000 0.087 0.000 0.924 137 A HN 1.017 nan 8.150 nan 0.000 0.475 138 L N -3.176 118.109 121.223 0.102 0.000 2.947 138 L HA 0.562 4.933 4.340 0.051 0.000 0.267 138 L C -2.082 174.843 176.870 0.093 0.000 1.004 138 L CA -1.138 53.761 54.840 0.099 0.000 0.937 138 L CB 1.040 43.113 42.059 0.023 0.000 1.496 138 L HN -0.076 nan 8.230 nan 0.000 0.409 139 I N 2.144 122.757 120.570 0.072 0.000 2.331 139 I HA 0.453 4.654 4.170 0.051 0.000 0.292 139 I C -2.001 174.132 176.117 0.026 0.000 0.998 139 I CA -2.021 59.255 61.300 -0.040 0.000 1.267 139 I CB 1.031 38.844 38.000 -0.311 0.000 1.386 139 I HN 0.556 nan 8.210 nan 0.000 0.476 140 P HA 0.113 nan 4.420 nan 0.000 0.266 140 P C -0.632 176.687 177.300 0.031 0.000 1.195 140 P CA -0.089 63.037 63.100 0.043 0.000 0.768 140 P CB 0.536 32.263 31.700 0.046 0.000 0.838 141 K N 3.754 124.172 120.400 0.031 0.000 2.640 141 K HA 0.340 4.691 4.320 0.051 0.000 0.245 141 K C -2.689 173.918 176.600 0.012 0.000 0.962 141 K CA -2.027 54.280 56.287 0.033 0.000 0.896 141 K CB 1.424 33.958 32.500 0.056 0.000 1.147 141 K HN 0.275 nan 8.250 nan 0.000 0.445 142 P HA 0.131 nan 4.420 nan 0.000 0.274 142 P C -0.833 176.462 177.300 -0.009 0.000 1.237 142 P CA 0.028 63.116 63.100 -0.020 0.000 0.793 142 P CB 0.515 32.191 31.700 -0.040 0.000 0.977 143 N N -2.179 116.512 118.700 -0.015 0.000 2.753 143 N HA -0.110 4.661 4.740 0.051 0.000 0.251 143 N C -0.577 174.932 175.510 -0.002 0.000 1.097 143 N CA 0.681 53.726 53.050 -0.009 0.000 0.786 143 N CB -1.990 36.493 38.487 -0.006 0.000 1.137 143 N HN 0.222 nan 8.380 nan 0.000 0.566 144 V N 0.906 120.820 119.914 0.001 0.000 2.417 144 V HA 0.245 4.396 4.120 0.051 0.000 0.291 144 V C 0.685 176.780 176.094 0.000 0.000 1.024 144 V CA -0.660 61.642 62.300 0.004 0.000 0.861 144 V CB 2.166 33.996 31.823 0.012 0.000 0.985 144 V HN 0.052 nan 8.190 nan 0.000 0.436 145 E N 2.487 122.687 120.200 -0.000 0.000 2.314 145 E HA 0.541 4.922 4.350 0.051 0.000 0.262 145 E C 1.049 177.648 176.600 -0.002 0.000 1.093 145 E CA 0.195 56.593 56.400 -0.002 0.000 0.908 145 E CB 1.060 30.758 29.700 -0.004 0.000 1.091 145 E HN 1.015 nan 8.360 nan 0.000 0.425 146 G N 1.282 110.079 108.800 -0.004 0.000 2.143 146 G HA2 -0.271 3.720 3.960 0.051 0.000 0.248 146 G HA3 -0.271 3.720 3.960 0.051 0.000 0.248 146 G C 0.032 174.936 174.900 0.006 0.000 0.991 146 G CA -0.134 44.965 45.100 -0.000 0.000 0.689 146 G HN 0.400 nan 8.290 nan 0.000 0.522 147 I N 0.563 121.128 120.570 -0.007 0.000 2.297 147 I HA 0.438 4.639 4.170 0.051 0.000 0.291 147 I C -0.174 175.921 176.117 -0.036 0.000 1.033 147 I CA -0.962 60.313 61.300 -0.042 0.000 1.253 147 I CB 0.883 38.835 38.000 -0.080 0.000 1.396 147 I HN 0.138 nan 8.210 nan 0.000 0.476 148 Y N 8.039 128.219 120.300 -0.200 0.000 2.329 148 Y HA 0.470 5.051 4.550 0.052 0.000 0.328 148 Y C -1.492 174.233 175.900 -0.293 0.000 0.992 148 Y CA -1.238 56.718 58.100 -0.239 0.000 1.151 148 Y CB 1.075 39.454 38.460 -0.135 0.000 1.150 148 Y HN 0.262 nan 8.280 nan 0.000 0.450 149 L N 7.205 127.876 121.223 -0.920 0.000 2.265 149 L HA 0.354 4.725 4.340 0.051 0.000 0.289 149 L C -0.301 176.060 176.870 -0.848 0.000 1.033 149 L CA -0.433 53.887 54.840 -0.866 0.000 0.814 149 L CB 0.568 41.963 42.059 -1.108 0.000 1.203 149 L HN 0.788 nan 8.230 nan 0.000 0.423 150 D N 1.017 121.089 120.400 -0.546 0.000 2.650 150 D HA 0.210 4.881 4.640 0.051 0.000 0.255 150 D C 0.407 176.677 176.300 -0.049 0.000 1.135 150 D CA -0.629 53.206 54.000 -0.276 0.000 1.099 150 D CB 0.718 41.350 40.800 -0.281 0.000 1.273 150 D HN 0.383 nan 8.370 nan 0.000 0.628 151 E N -1.004 119.151 120.200 -0.074 0.000 2.515 151 E HA -0.039 4.342 4.350 0.051 0.000 0.201 151 E C 0.716 177.178 176.600 -0.229 0.000 1.071 151 E CA 0.547 56.831 56.400 -0.195 0.000 0.880 151 E CB 0.014 29.601 29.700 -0.189 0.000 0.828 151 E HN 0.307 nan 8.360 nan 0.000 0.540 152 K N 0.221 120.531 120.400 -0.151 0.000 2.358 152 K HA 0.167 4.518 4.320 0.051 0.000 0.200 152 K C 0.012 176.557 176.600 -0.093 0.000 1.030 152 K CA -0.079 56.181 56.287 -0.045 0.000 1.097 152 K CB 1.005 33.520 32.500 0.024 0.000 0.862 152 K HN -0.134 nan 8.250 nan 0.000 0.534 153 S N 1.167 116.703 115.700 -0.272 0.000 2.474 153 S HA 0.227 4.728 4.470 0.051 0.000 0.276 153 S C -0.943 173.382 174.600 -0.457 0.000 1.227 153 S CA -0.358 57.701 58.200 -0.235 0.000 1.050 153 S CB 0.215 63.286 63.200 -0.215 0.000 0.939 153 S HN 0.158 nan 8.310 nan 0.000 0.490 154 W N 1.886 123.213 121.300 0.045 0.000 2.844 154 W HA 0.382 5.073 4.660 0.052 0.000 0.340 154 W C 0.352 176.920 176.519 0.082 0.000 1.093 154 W CA -0.828 56.559 57.345 0.071 0.000 1.212 154 W CB 0.854 30.350 29.460 0.059 0.000 1.422 154 W HN 0.408 nan 8.180 nan 0.000 0.515 155 N N 2.947 121.864 118.700 0.362 0.000 3.178 155 N HA 0.009 4.779 4.740 0.051 0.000 0.300 155 N C 0.793 176.471 175.510 0.279 0.000 1.242 155 N CA 0.171 53.391 53.050 0.283 0.000 1.192 155 N CB 0.200 38.849 38.487 0.270 0.000 1.463 155 N HN 0.359 nan 8.380 nan 0.000 0.539 156 L N 0.530 121.893 121.223 0.234 0.000 2.083 156 L HA -0.114 4.257 4.340 0.051 0.000 0.209 156 L C 2.102 179.053 176.870 0.136 0.000 1.083 156 L CA 1.189 56.129 54.840 0.167 0.000 0.752 156 L CB -1.167 40.965 42.059 0.121 0.000 0.899 156 L HN 0.560 nan 8.230 nan 0.000 0.433 157 E N 0.535 120.820 120.200 0.142 0.000 2.114 157 E HA -0.275 4.106 4.350 0.051 0.000 0.199 157 E C 2.287 178.924 176.600 0.061 0.000 1.008 157 E CA 2.057 58.498 56.400 0.068 0.000 0.810 157 E CB 0.189 29.956 29.700 0.112 0.000 0.739 157 E HN 0.592 nan 8.360 nan 0.000 0.456 158 S N 0.638 116.527 115.700 0.314 0.000 2.359 158 S HA -0.187 4.314 4.470 0.051 0.000 0.224 158 S C 2.049 176.820 174.600 0.286 0.000 1.035 158 S CA 1.262 59.744 58.200 0.469 0.000 1.018 158 S CB -0.482 63.022 63.200 0.507 0.000 0.876 158 S HN 0.268 nan 8.310 nan 0.000 0.448 159 I N 2.961 123.665 120.570 0.223 0.000 2.151 159 I HA -0.186 4.015 4.170 0.051 0.000 0.243 159 I C 2.504 178.640 176.117 0.031 0.000 1.080 159 I CA 2.044 63.457 61.300 0.190 0.000 1.339 159 I CB -1.708 36.375 38.000 0.138 0.000 1.039 159 I HN 0.387 nan 8.210 nan 0.000 0.409 160 D N 0.624 121.010 120.400 -0.023 0.000 2.110 160 D HA -0.127 4.544 4.640 0.051 0.000 0.202 160 D C 2.237 178.455 176.300 -0.137 0.000 0.975 160 D CA 1.181 55.121 54.000 -0.100 0.000 0.839 160 D CB 0.135 40.880 40.800 -0.091 0.000 0.996 160 D HN 0.141 nan 8.370 nan 0.000 0.464 161 K N 0.020 120.306 120.400 -0.189 0.000 2.063 161 K HA -0.110 4.240 4.320 0.051 0.000 0.208 161 K C 2.141 178.666 176.600 -0.126 0.000 1.048 161 K CA 1.090 57.193 56.287 -0.307 0.000 0.928 161 K CB -0.212 31.808 32.500 -0.799 0.000 0.713 161 K HN 0.134 nan 8.250 nan 0.000 0.442 162 A N 1.656 124.514 122.820 0.063 0.000 2.032 162 A HA -0.227 4.124 4.320 0.051 0.000 0.221 162 A C 1.770 179.441 177.584 0.145 0.000 1.165 162 A CA 1.667 53.861 52.037 0.261 0.000 0.645 162 A CB -0.226 19.082 19.000 0.513 0.000 0.807 162 A HN 0.261 nan 8.150 nan 0.000 0.453 163 K N -1.241 119.100 120.400 -0.099 0.000 2.168 163 K HA -0.021 4.329 4.320 0.051 0.000 0.201 163 K C 2.166 178.710 176.600 -0.093 0.000 1.049 163 K CA 1.355 57.523 56.287 -0.198 0.000 0.974 163 K CB -0.181 32.074 32.500 -0.408 0.000 0.792 163 K HN 0.631 nan 8.250 nan 0.000 0.463 164 T N -0.065 114.432 114.554 -0.095 0.000 2.942 164 T HA 0.085 4.466 4.350 0.051 0.000 0.265 164 T C 1.012 175.685 174.700 -0.044 0.000 1.062 164 T CA 0.036 62.093 62.100 -0.073 0.000 1.139 164 T CB -0.336 68.478 68.868 -0.091 0.000 0.883 164 T HN -0.065 nan 8.240 nan 0.000 0.468 165 L N 2.540 123.740 121.223 -0.038 0.000 2.514 165 L HA 0.232 4.602 4.340 0.051 0.000 0.280 165 L C -2.123 174.764 176.870 0.028 0.000 1.223 165 L CA -1.852 52.984 54.840 -0.006 0.000 0.864 165 L CB -0.028 42.045 42.059 0.023 0.000 1.118 165 L HN 0.063 nan 8.230 nan 0.000 0.494 166 P HA -0.051 nan 4.420 nan 0.000 0.267 166 P C 0.399 177.734 177.300 0.058 0.000 1.200 166 P CA -0.025 63.097 63.100 0.037 0.000 0.772 166 P CB 0.535 32.254 31.700 0.032 0.000 0.855 167 E N 1.033 121.268 120.200 0.058 0.000 2.160 167 E HA -0.163 4.218 4.350 0.051 0.000 0.195 167 E C 0.618 177.262 176.600 0.073 0.000 0.991 167 E CA 1.232 57.676 56.400 0.072 0.000 0.810 167 E CB -0.010 29.730 29.700 0.066 0.000 0.742 167 E HN 0.320 nan 8.360 nan 0.000 0.466 168 S N 0.687 116.423 115.700 0.060 0.000 2.577 168 S HA 0.001 4.501 4.470 0.051 0.000 0.219 168 S C 0.053 174.689 174.600 0.059 0.000 0.962 168 S CA -0.315 57.919 58.200 0.056 0.000 0.921 168 S CB 0.112 63.338 63.200 0.043 0.000 0.789 168 S HN 0.305 nan 8.310 nan 0.000 0.497 169 D N 2.938 123.379 120.400 0.069 0.000 2.472 169 D HA -0.000 4.671 4.640 0.051 0.000 0.237 169 D C -1.338 175.015 176.300 0.088 0.000 1.141 169 D CA -1.121 52.925 54.000 0.077 0.000 0.875 169 D CB 1.243 42.097 40.800 0.089 0.000 1.192 169 D HN 0.073 nan 8.370 nan 0.000 0.450 170 P HA -0.139 nan 4.420 nan 0.000 0.222 170 P C 0.529 177.885 177.300 0.092 0.000 1.147 170 P CA 1.206 64.348 63.100 0.070 0.000 0.790 170 P CB 0.317 32.049 31.700 0.053 0.000 0.780 171 Q N -1.054 118.840 119.800 0.156 0.000 2.219 171 Q HA 0.089 4.459 4.340 0.051 0.000 0.209 171 Q C 1.844 178.040 176.000 0.326 0.000 0.854 171 Q CA -0.201 55.733 55.803 0.220 0.000 0.960 171 Q CB 0.314 29.263 28.738 0.352 0.000 1.116 171 Q HN 0.026 nan 8.270 nan 0.000 0.500 172 K N 1.351 121.900 120.400 0.248 0.000 2.020 172 K HA -0.172 4.179 4.320 0.051 0.000 0.212 172 K C 2.098 178.838 176.600 0.233 0.000 1.050 172 K CA 2.010 58.447 56.287 0.251 0.000 0.929 172 K CB -0.532 32.067 32.500 0.165 0.000 0.714 172 K HN 0.055 nan 8.250 nan 0.000 0.443 173 S N -0.294 115.496 115.700 0.149 0.000 2.365 173 S HA -0.157 4.343 4.470 0.051 0.000 0.225 173 S C 1.842 176.504 174.600 0.103 0.000 1.039 173 S CA 1.451 59.714 58.200 0.104 0.000 1.033 173 S CB -0.533 62.695 63.200 0.047 0.000 0.887 173 S HN 0.381 nan 8.310 nan 0.000 0.447 174 L N 0.274 121.523 121.223 0.042 0.000 2.017 174 L HA 0.024 4.395 4.340 0.051 0.000 0.208 174 L C 1.961 178.823 176.870 -0.013 0.000 1.073 174 L CA 1.996 56.801 54.840 -0.060 0.000 0.745 174 L CB -0.995 40.914 42.059 -0.250 0.000 0.894 174 L HN 0.527 nan 8.230 nan 0.000 0.432 175 W N -1.306 120.088 121.300 0.158 0.000 2.388 175 W HA -0.088 4.602 4.660 0.050 0.000 0.294 175 W C 2.496 179.120 176.519 0.176 0.000 1.212 175 W CA 1.141 58.582 57.345 0.161 0.000 1.271 175 W CB -0.601 28.937 29.460 0.130 0.000 1.126 175 W HN -0.096 nan 8.180 nan 0.000 0.535 176 V N -0.078 120.060 119.914 0.374 0.000 2.407 176 V HA -0.351 3.799 4.120 0.051 0.000 0.248 176 V C 1.859 178.059 176.094 0.177 0.000 1.055 176 V CA 2.101 64.561 62.300 0.266 0.000 1.049 176 V CB -1.133 30.811 31.823 0.202 0.000 0.662 176 V HN 0.324 nan 8.190 nan 0.000 0.455 177 Y N 1.434 121.773 120.300 0.066 0.000 2.200 177 Y HA -0.141 4.441 4.550 0.052 0.000 0.290 177 Y C 2.351 178.286 175.900 0.058 0.000 1.137 177 Y CA 1.596 59.712 58.100 0.027 0.000 1.163 177 Y CB -0.505 37.956 38.460 0.001 0.000 0.988 177 Y HN 0.129 nan 8.280 nan 0.000 0.518 178 A N 1.006 123.851 122.820 0.041 0.000 1.902 178 A HA -0.129 4.221 4.320 0.051 0.000 0.217 178 A C 2.419 180.018 177.584 0.026 0.000 1.181 178 A CA 1.950 53.968 52.037 -0.031 0.000 0.623 178 A CB -1.539 17.524 19.000 0.107 0.000 0.818 178 A HN 0.670 nan 8.150 nan 0.000 0.443 179 A N 0.333 123.238 122.820 0.142 0.000 1.902 179 A HA -0.098 4.253 4.320 0.051 0.000 0.217 179 A C 2.531 180.130 177.584 0.025 0.000 1.181 179 A CA 2.374 54.513 52.037 0.169 0.000 0.623 179 A CB -0.997 18.195 19.000 0.321 0.000 0.818 179 A HN 1.019 nan 8.150 nan 0.000 0.443 180 S N -0.292 115.357 115.700 -0.085 0.000 2.368 180 S HA -0.172 4.329 4.470 0.051 0.000 0.225 180 S C 1.900 176.438 174.600 -0.105 0.000 1.030 180 S CA 1.419 59.542 58.200 -0.129 0.000 0.999 180 S CB -0.272 62.843 63.200 -0.142 0.000 0.844 180 S HN 0.422 nan 8.310 nan 0.000 0.459 181 K N 1.147 121.435 120.400 -0.187 0.000 2.097 181 K HA 0.049 4.399 4.320 0.051 0.000 0.205 181 K C 2.402 179.031 176.600 0.049 0.000 1.050 181 K CA 1.581 57.793 56.287 -0.125 0.000 0.938 181 K CB -1.329 31.007 32.500 -0.273 0.000 0.718 181 K HN 0.523 nan 8.250 nan 0.000 0.442 182 T N 1.830 116.443 114.554 0.099 0.000 2.737 182 T HA -0.091 4.290 4.350 0.051 0.000 0.265 182 T C 1.667 176.480 174.700 0.188 0.000 1.038 182 T CA 1.098 63.350 62.100 0.254 0.000 1.144 182 T CB -0.013 69.016 68.868 0.269 0.000 0.866 182 T HN 0.208 nan 8.240 nan 0.000 0.434 183 E N 1.170 121.429 120.200 0.099 0.000 2.106 183 E HA -0.033 4.348 4.350 0.051 0.000 0.192 183 E C 2.565 179.188 176.600 0.038 0.000 0.984 183 E CA 1.057 57.488 56.400 0.053 0.000 0.806 183 E CB -0.389 29.335 29.700 0.040 0.000 0.750 183 E HN 0.495 nan 8.360 nan 0.000 0.458 184 A N 1.344 124.187 122.820 0.039 0.000 1.877 184 A HA -0.212 4.139 4.320 0.051 0.000 0.216 184 A C 2.111 179.726 177.584 0.051 0.000 1.186 184 A CA 1.620 53.676 52.037 0.031 0.000 0.620 184 A CB -0.434 18.582 19.000 0.027 0.000 0.822 184 A HN 0.225 nan 8.150 nan 0.000 0.443 185 E N -0.358 119.922 120.200 0.133 0.000 2.107 185 E HA -0.099 4.282 4.350 0.051 0.000 0.191 185 E C 1.964 178.701 176.600 0.228 0.000 0.982 185 E CA 0.683 57.210 56.400 0.211 0.000 0.809 185 E CB -0.147 29.830 29.700 0.463 0.000 0.756 185 E HN 0.633 nan 8.360 nan 0.000 0.459 186 L N 0.328 121.611 121.223 0.101 0.000 2.046 186 L HA -0.180 4.191 4.340 0.051 0.000 0.208 186 L C 2.623 179.497 176.870 0.006 0.000 1.077 186 L CA 1.124 55.901 54.840 -0.104 0.000 0.747 186 L CB -0.431 41.462 42.059 -0.277 0.000 0.896 186 L HN 0.182 nan 8.230 nan 0.000 0.432 187 A N -0.119 122.703 122.820 0.004 0.000 1.933 187 A HA -0.174 4.177 4.320 0.051 0.000 0.218 187 A C 2.512 180.104 177.584 0.014 0.000 1.175 187 A CA 1.703 53.747 52.037 0.012 0.000 0.628 187 A CB -0.625 18.375 19.000 -0.001 0.000 0.814 187 A HN 0.422 nan 8.150 nan 0.000 0.444 188 A N -1.130 121.651 122.820 -0.065 0.000 1.877 188 A HA -0.146 4.205 4.320 0.051 0.000 0.216 188 A C 2.013 179.514 177.584 -0.138 0.000 1.186 188 A CA 1.335 53.251 52.037 -0.201 0.000 0.620 188 A CB -0.950 17.814 19.000 -0.393 0.000 0.822 188 A HN 0.753 nan 8.150 nan 0.000 0.443 189 W N -0.037 121.295 121.300 0.054 0.000 2.388 189 W HA -0.060 4.636 4.660 0.059 0.000 0.294 189 W C 2.347 178.873 176.519 0.012 0.000 1.212 189 W CA 1.279 58.650 57.345 0.043 0.000 1.271 189 W CB 0.061 29.553 29.460 0.052 0.000 1.126 189 W HN 0.299 nan 8.180 nan 0.000 0.535 190 K N 0.255 120.776 120.400 0.201 0.000 2.097 190 K HA -0.226 4.124 4.320 0.051 0.000 0.205 190 K C 1.982 178.633 176.600 0.084 0.000 1.050 190 K CA 1.498 57.846 56.287 0.101 0.000 0.938 190 K CB -0.604 31.928 32.500 0.053 0.000 0.718 190 K HN 0.150 nan 8.250 nan 0.000 0.442 191 F N 1.345 121.271 119.950 -0.040 0.000 2.134 191 F HA -0.228 4.316 4.527 0.028 0.000 0.299 191 F C 1.970 177.716 175.800 -0.090 0.000 1.097 191 F CA 1.341 59.298 58.000 -0.072 0.000 1.264 191 F CB -0.022 38.915 39.000 -0.104 0.000 1.001 191 F HN 0.009 nan 8.300 nan 0.000 0.479 192 M N 0.046 119.673 119.600 0.044 0.000 2.117 192 M HA -0.181 4.330 4.480 0.051 0.000 0.262 192 M C 1.920 178.143 176.300 -0.129 0.000 1.065 192 M CA 1.821 57.069 55.300 -0.086 0.000 1.114 192 M CB -1.486 31.140 32.600 0.044 0.000 1.361 192 M HN 0.232 nan 8.290 nan 0.000 0.408 193 D N 0.168 120.544 120.400 -0.039 0.000 2.149 193 D HA -0.120 4.551 4.640 0.051 0.000 0.201 193 D C 1.786 178.020 176.300 -0.109 0.000 0.972 193 D CA 1.189 55.159 54.000 -0.051 0.000 0.835 193 D CB 0.242 41.042 40.800 -0.001 0.000 0.966 193 D HN 0.444 nan 8.370 nan 0.000 0.476 194 E N -0.874 119.240 120.200 -0.143 0.000 2.190 194 E HA 0.051 4.432 4.350 0.051 0.000 0.191 194 E C 1.168 177.624 176.600 -0.239 0.000 0.978 194 E CA 0.296 56.601 56.400 -0.159 0.000 0.839 194 E CB 0.184 29.813 29.700 -0.118 0.000 0.787 194 E HN 0.246 nan 8.360 nan 0.000 0.473 195 N N 0.836 119.288 118.700 -0.413 0.000 2.220 195 N HA 0.040 4.811 4.740 0.051 0.000 0.195 195 N C -0.628 174.638 175.510 -0.407 0.000 1.123 195 N CA 0.138 52.896 53.050 -0.486 0.000 0.874 195 N CB 0.555 38.512 38.487 -0.883 0.000 0.995 195 N HN -0.014 nan 8.380 nan 0.000 0.498 196 K N 1.780 121.966 120.400 -0.357 0.000 4.444 196 K HA -0.155 4.196 4.320 0.051 0.000 0.281 196 K C -2.223 174.210 176.600 -0.280 0.000 0.817 196 K CA 0.125 56.245 56.287 -0.278 0.000 0.793 196 K CB -0.940 31.446 32.500 -0.190 0.000 1.784 196 K HN 0.352 nan 8.250 nan 0.000 0.424 197 P HA -0.038 nan 4.420 nan 0.000 0.275 197 P C 0.365 177.519 177.300 -0.243 0.000 1.266 197 P CA -0.211 62.719 63.100 -0.284 0.000 0.793 197 P CB 0.552 32.002 31.700 -0.417 0.000 1.074 198 H N -0.288 118.701 119.070 -0.134 0.000 2.502 198 H HA 0.039 4.624 4.556 0.048 0.000 0.283 198 H C 0.605 175.926 175.328 -0.011 0.000 1.015 198 H CA 0.215 56.234 56.048 -0.047 0.000 1.298 198 H CB -0.228 29.558 29.762 0.041 0.000 1.411 198 H HN 0.342 nan 8.280 nan 0.000 0.556 199 F N 0.209 120.278 119.950 0.199 0.000 2.368 199 F HA 0.486 5.035 4.527 0.037 0.000 0.315 199 F C 0.125 175.986 175.800 0.102 0.000 1.145 199 F CA -0.939 57.155 58.000 0.155 0.000 1.095 199 F CB 0.259 39.337 39.000 0.131 0.000 1.286 199 F HN -0.316 nan 8.300 nan 0.000 0.530 200 T N 3.038 117.806 114.554 0.358 0.000 2.795 200 T HA 0.516 4.897 4.350 0.051 0.000 0.282 200 T C -0.965 173.953 174.700 0.363 0.000 0.980 200 T CA -0.403 61.835 62.100 0.229 0.000 1.012 200 T CB 1.313 70.283 68.868 0.170 0.000 0.936 200 T HN 0.665 nan 8.240 nan 0.000 0.457 201 L N 4.082 125.457 121.223 0.252 0.000 2.325 201 L HA 0.688 5.059 4.340 0.051 0.000 0.278 201 L C -0.648 176.341 176.870 0.199 0.000 1.023 201 L CA -0.266 54.699 54.840 0.209 0.000 0.811 201 L CB 1.258 43.297 42.059 -0.034 0.000 1.249 201 L HN 0.478 nan 8.230 nan 0.000 0.431 202 N N 2.876 121.670 118.700 0.156 0.000 2.329 202 N HA 0.820 5.591 4.740 0.051 0.000 0.282 202 N C -1.690 173.883 175.510 0.104 0.000 1.198 202 N CA -0.461 52.708 53.050 0.198 0.000 0.790 202 N CB 2.256 40.815 38.487 0.120 0.000 1.579 202 N HN 0.765 nan 8.380 nan 0.000 0.475 203 A N 0.688 123.601 122.820 0.155 0.000 2.393 203 A HA 0.673 5.024 4.320 0.051 0.000 0.306 203 A C -0.941 176.623 177.584 -0.033 0.000 1.050 203 A CA -0.540 51.538 52.037 0.067 0.000 0.724 203 A CB 1.142 20.243 19.000 0.168 0.000 1.248 203 A HN 0.305 nan 8.150 nan 0.000 0.424 204 V N 2.601 122.434 119.914 -0.136 0.000 2.435 204 V HA 0.423 4.574 4.120 0.051 0.000 0.290 204 V C -0.946 175.086 176.094 -0.104 0.000 1.030 204 V CA -0.313 61.856 62.300 -0.219 0.000 0.881 204 V CB 1.256 32.730 31.823 -0.581 0.000 0.983 204 V HN 0.676 nan 8.190 nan 0.000 0.445 205 L N 8.180 129.348 121.223 -0.091 0.000 2.356 205 L HA 0.492 4.863 4.340 0.051 0.000 0.264 205 L C -2.500 174.373 176.870 0.005 0.000 1.029 205 L CA -1.389 53.438 54.840 -0.022 0.000 0.897 205 L CB 1.089 43.122 42.059 -0.043 0.000 1.256 205 L HN 0.432 nan 8.230 nan 0.000 0.444 206 P HA 0.256 nan 4.420 nan 0.000 0.277 206 P C -0.238 177.060 177.300 -0.005 0.000 1.240 206 P CA -0.289 62.807 63.100 -0.006 0.000 0.798 206 P CB 1.364 33.081 31.700 0.029 0.000 0.979 207 N N 0.825 119.498 118.700 -0.045 0.000 1.785 207 N HA 0.110 4.880 4.740 0.051 0.000 0.207 207 N C -0.636 174.957 175.510 0.138 0.000 1.228 207 N CA -0.496 52.578 53.050 0.041 0.000 0.988 207 N CB -0.056 38.427 38.487 -0.007 0.000 1.281 207 N HN 0.284 nan 8.380 nan 0.000 0.374 208 Y N 1.387 121.757 120.300 0.117 0.000 2.535 208 Y HA 0.222 4.804 4.550 0.052 0.000 0.349 208 Y C -0.688 175.247 175.900 0.059 0.000 0.992 208 Y CA -0.394 57.794 58.100 0.146 0.000 1.248 208 Y CB 0.338 38.946 38.460 0.246 0.000 1.124 208 Y HN 0.201 nan 8.280 nan 0.000 0.520 209 T N 7.456 121.995 114.554 -0.025 0.000 2.761 209 T HA 0.389 4.770 4.350 0.051 0.000 0.296 209 T C -0.126 174.666 174.700 0.153 0.000 0.934 209 T CA -0.086 62.052 62.100 0.063 0.000 1.091 209 T CB 0.068 68.965 68.868 0.048 0.000 0.896 209 T HN 0.443 nan 8.240 nan 0.000 0.515 210 I N 2.946 123.618 120.570 0.169 0.000 2.389 210 I HA 0.698 4.899 4.170 0.051 0.000 0.288 210 I C 0.679 176.869 176.117 0.122 0.000 0.999 210 I CA -0.389 61.005 61.300 0.156 0.000 1.129 210 I CB 1.701 39.763 38.000 0.103 0.000 1.288 210 I HN 0.817 nan 8.210 nan 0.000 0.444 211 G N 2.990 111.890 108.800 0.165 0.000 2.441 211 G HA2 0.270 4.260 3.960 0.051 0.000 0.294 211 G HA3 0.270 4.260 3.960 0.051 0.000 0.294 211 G C -1.107 173.894 174.900 0.167 0.000 1.393 211 G CA -0.653 44.505 45.100 0.096 0.000 0.796 211 G HN 0.325 nan 8.290 nan 0.000 0.494 212 T N 1.040 115.691 114.554 0.162 0.000 2.908 212 T HA 0.242 4.623 4.350 0.051 0.000 0.301 212 T C 0.638 175.465 174.700 0.210 0.000 1.019 212 T CA 0.589 62.797 62.100 0.182 0.000 1.152 212 T CB 0.127 69.150 68.868 0.259 0.000 0.966 212 T HN 0.349 nan 8.240 nan 0.000 0.540 213 I N 4.540 125.192 120.570 0.137 0.000 2.281 213 I HA 0.180 4.381 4.170 0.051 0.000 0.293 213 I C 1.137 177.341 176.117 0.145 0.000 1.085 213 I CA -0.324 61.045 61.300 0.116 0.000 1.257 213 I CB 0.273 38.247 38.000 -0.043 0.000 1.430 213 I HN 0.781 nan 8.210 nan 0.000 0.489 214 F N 2.777 122.782 119.950 0.091 0.000 2.120 214 F HA -0.217 4.340 4.527 0.050 0.000 0.300 214 F C 1.121 176.864 175.800 -0.094 0.000 1.095 214 F CA 0.783 58.744 58.000 -0.065 0.000 1.249 214 F CB 0.067 38.953 39.000 -0.189 0.000 0.995 214 F HN 0.480 nan 8.300 nan 0.000 0.480 215 D N -1.123 119.348 120.400 0.119 0.000 2.378 215 D HA 0.224 4.894 4.640 0.051 0.000 0.265 215 D C -2.073 174.232 176.300 0.010 0.000 1.229 215 D CA -1.873 52.141 54.000 0.023 0.000 0.914 215 D CB 1.134 41.919 40.800 -0.024 0.000 1.140 215 D HN -0.237 nan 8.370 nan 0.000 0.516 216 P HA -0.190 nan 4.420 nan 0.000 0.217 216 P C 1.125 178.413 177.300 -0.020 0.000 1.148 216 P CA 0.808 63.895 63.100 -0.021 0.000 0.828 216 P CB 0.285 31.975 31.700 -0.017 0.000 0.783 217 E N -0.447 119.744 120.200 -0.014 0.000 2.085 217 E HA -0.196 4.185 4.350 0.051 0.000 0.194 217 E C 1.322 177.918 176.600 -0.007 0.000 0.994 217 E CA 2.153 58.546 56.400 -0.011 0.000 0.801 217 E CB -0.217 29.475 29.700 -0.013 0.000 0.743 217 E HN 0.298 nan 8.360 nan 0.000 0.453 218 T N -3.426 111.124 114.554 -0.007 0.000 2.985 218 T HA 0.150 4.531 4.350 0.051 0.000 0.254 218 T C 1.187 175.886 174.700 -0.002 0.000 1.021 218 T CA -0.314 61.787 62.100 0.002 0.000 0.957 218 T CB 0.344 69.217 68.868 0.009 0.000 1.047 218 T HN 0.086 nan 8.240 nan 0.000 0.511 219 Q N 0.789 120.578 119.800 -0.018 0.000 2.172 219 Q HA 0.375 4.746 4.340 0.051 0.000 0.217 219 Q C 1.064 176.973 176.000 -0.152 0.000 0.832 219 Q CA -0.248 55.528 55.803 -0.045 0.000 1.010 219 Q CB 0.678 29.430 28.738 0.024 0.000 1.133 219 Q HN 0.339 nan 8.270 nan 0.000 0.489 220 S N 0.190 115.819 115.700 -0.117 0.000 2.607 220 S HA -0.003 4.498 4.470 0.051 0.000 0.224 220 S C 1.566 176.056 174.600 -0.183 0.000 0.969 220 S CA 0.616 58.728 58.200 -0.147 0.000 0.927 220 S CB 0.207 63.373 63.200 -0.058 0.000 0.772 220 S HN 0.593 nan 8.310 nan 0.000 0.533 221 G N 1.658 110.351 108.800 -0.177 0.000 3.042 221 G HA2 0.128 4.118 3.960 0.051 0.000 0.212 221 G HA3 0.128 4.118 3.960 0.051 0.000 0.212 221 G C 0.551 175.091 174.900 -0.601 0.000 1.166 221 G CA -0.021 44.986 45.100 -0.154 0.000 0.767 221 G HN 0.538 nan 8.290 nan 0.000 0.546 222 S N -0.358 114.894 115.700 -0.747 0.000 2.661 222 S HA 0.283 4.783 4.470 0.051 0.000 0.265 222 S C 1.886 175.559 174.600 -1.546 0.000 1.225 222 S CA 0.559 58.179 58.200 -0.966 0.000 0.986 222 S CB 0.866 63.634 63.200 -0.721 0.000 1.008 222 S HN 0.259 nan 8.310 nan 0.000 0.565 223 T N -0.902 112.921 114.554 -1.218 0.000 2.684 223 T HA -0.136 4.245 4.350 0.051 0.000 0.267 223 T C 1.874 176.274 174.700 -0.501 0.000 1.036 223 T CA 1.746 63.251 62.100 -0.991 0.000 1.148 223 T CB -1.226 66.984 68.868 -1.096 0.000 0.863 223 T HN 0.485 nan 8.240 nan 0.000 0.436 224 S N 1.164 116.454 115.700 -0.683 0.000 2.428 224 S HA 0.142 4.643 4.470 0.051 0.000 0.230 224 S C 2.381 176.762 174.600 -0.366 0.000 1.014 224 S CA 0.773 58.691 58.200 -0.469 0.000 0.957 224 S CB -0.899 61.811 63.200 -0.817 0.000 0.784 224 S HN 0.780 nan 8.310 nan 0.000 0.499 225 G N 0.730 109.200 108.800 -0.551 0.000 2.402 225 G HA2 -0.176 3.815 3.960 0.051 0.000 0.216 225 G HA3 -0.176 3.815 3.960 0.051 0.000 0.216 225 G C 1.080 175.943 174.900 -0.062 0.000 1.162 225 G CA 0.567 45.468 45.100 -0.331 0.000 0.777 225 G HN 0.470 nan 8.290 nan 0.000 0.539 226 W N 0.259 121.560 121.300 0.002 0.000 2.363 226 W HA 0.117 4.808 4.660 0.051 0.000 0.296 226 W C 2.494 179.086 176.519 0.122 0.000 1.212 226 W CA 0.682 58.069 57.345 0.069 0.000 1.260 226 W CB -1.070 28.467 29.460 0.128 0.000 1.131 226 W HN 0.236 nan 8.180 nan 0.000 0.530 227 M N -0.135 119.718 119.600 0.423 0.000 2.175 227 M HA -0.220 4.291 4.480 0.051 0.000 0.264 227 M C 2.232 178.733 176.300 0.335 0.000 1.063 227 M CA 1.591 57.150 55.300 0.431 0.000 1.119 227 M CB -0.320 32.557 32.600 0.462 0.000 1.377 227 M HN -0.128 nan 8.290 nan 0.000 0.415 228 M N -0.133 119.571 119.600 0.173 0.000 2.159 228 M HA -0.111 4.400 4.480 0.051 0.000 0.263 228 M C 1.909 178.300 176.300 0.151 0.000 1.063 228 M CA 1.880 57.235 55.300 0.092 0.000 1.110 228 M CB -0.446 32.147 32.600 -0.012 0.000 1.374 228 M HN 0.194 nan 8.290 nan 0.000 0.411 229 S N 0.305 116.096 115.700 0.153 0.000 2.382 229 S HA -0.091 4.410 4.470 0.051 0.000 0.228 229 S C 1.710 176.393 174.600 0.138 0.000 1.027 229 S CA 1.369 59.646 58.200 0.130 0.000 0.991 229 S CB -0.606 62.674 63.200 0.134 0.000 0.823 229 S HN 0.560 nan 8.310 nan 0.000 0.469 230 L N 0.981 122.321 121.223 0.196 0.000 2.056 230 L HA 0.045 4.416 4.340 0.051 0.000 0.207 230 L C 1.903 178.926 176.870 0.256 0.000 1.078 230 L CA 1.592 56.572 54.840 0.232 0.000 0.749 230 L CB -0.815 41.422 42.059 0.296 0.000 0.901 230 L HN 0.304 nan 8.230 nan 0.000 0.433 231 F N 0.679 120.627 119.950 -0.003 0.000 2.154 231 F HA -0.248 4.310 4.527 0.052 0.000 0.301 231 F C 1.988 177.733 175.800 -0.093 0.000 1.087 231 F CA 1.771 59.539 58.000 -0.387 0.000 1.274 231 F CB -0.374 38.182 39.000 -0.740 0.000 1.009 231 F HN 0.254 nan 8.300 nan 0.000 0.485 232 N N 0.326 119.021 118.700 -0.008 0.000 2.449 232 N HA 0.113 4.883 4.740 0.051 0.000 0.191 232 N C 1.513 176.958 175.510 -0.108 0.000 1.161 232 N CA 1.020 54.008 53.050 -0.104 0.000 0.863 232 N CB 0.069 38.562 38.487 0.009 0.000 0.980 232 N HN 0.536 nan 8.380 nan 0.000 0.458 233 G N 0.126 108.894 108.800 -0.052 0.000 2.194 233 G HA2 -0.214 3.777 3.960 0.051 0.000 0.236 233 G HA3 -0.214 3.777 3.960 0.051 0.000 0.236 233 G C -0.231 174.682 174.900 0.021 0.000 0.987 233 G CA -0.361 44.726 45.100 -0.023 0.000 0.635 233 G HN 0.235 nan 8.290 nan 0.000 0.520 234 E N 0.452 120.671 120.200 0.033 0.000 2.289 234 E HA 0.494 4.875 4.350 0.051 0.000 0.278 234 E C -0.067 176.557 176.600 0.040 0.000 1.032 234 E CA -0.348 56.068 56.400 0.027 0.000 0.854 234 E CB 2.034 31.748 29.700 0.024 0.000 1.046 234 E HN 0.195 nan 8.360 nan 0.000 0.409 235 V N 2.813 122.736 119.914 0.015 0.000 2.293 235 V HA 0.126 4.277 4.120 0.051 0.000 0.275 235 V C 0.247 176.282 176.094 -0.098 0.000 1.021 235 V CA -0.513 61.780 62.300 -0.012 0.000 0.815 235 V CB 1.351 33.186 31.823 0.019 0.000 1.025 235 V HN 0.561 nan 8.190 nan 0.000 0.448 236 S N 6.645 122.257 115.700 -0.146 0.000 2.438 236 S HA 0.431 4.932 4.470 0.051 0.000 0.293 236 S C -1.388 173.061 174.600 -0.253 0.000 1.141 236 S CA -1.379 56.716 58.200 -0.175 0.000 1.080 236 S CB 1.625 64.723 63.200 -0.170 0.000 0.978 236 S HN 0.493 nan 8.310 nan 0.000 0.479 237 P HA -0.086 nan 4.420 nan 0.000 0.216 237 P C 1.373 178.539 177.300 -0.224 0.000 1.150 237 P CA 1.468 64.431 63.100 -0.229 0.000 0.843 237 P CB 0.049 31.655 31.700 -0.157 0.000 0.787 238 A N -0.856 121.837 122.820 -0.211 0.000 1.978 238 A HA -0.187 4.163 4.320 0.051 0.000 0.220 238 A C 2.183 179.611 177.584 -0.259 0.000 1.170 238 A CA 1.524 53.427 52.037 -0.223 0.000 0.636 238 A CB -1.556 17.290 19.000 -0.256 0.000 0.810 238 A HN 0.236 nan 8.150 nan 0.000 0.448 239 L N -1.251 119.778 121.223 -0.323 0.000 2.084 239 L HA 0.110 4.481 4.340 0.051 0.000 0.202 239 L C 2.682 179.310 176.870 -0.403 0.000 1.074 239 L CA 1.348 55.971 54.840 -0.361 0.000 0.757 239 L CB -0.388 41.383 42.059 -0.480 0.000 0.918 239 L HN 0.300 nan 8.230 nan 0.000 0.444 240 A N 0.101 122.594 122.820 -0.546 0.000 2.024 240 A HA -0.164 4.187 4.320 0.051 0.000 0.220 240 A C 2.126 179.619 177.584 -0.151 0.000 1.164 240 A CA 1.649 53.320 52.037 -0.609 0.000 0.643 240 A CB -0.861 17.548 19.000 -0.985 0.000 0.806 240 A HN 0.552 nan 8.150 nan 0.000 0.451 241 L N -0.960 120.200 121.223 -0.105 0.000 2.395 241 L HA 0.051 4.421 4.340 0.051 0.000 0.218 241 L C 0.840 177.762 176.870 0.088 0.000 1.130 241 L CA -0.179 54.653 54.840 -0.015 0.000 0.826 241 L CB -0.410 41.615 42.059 -0.056 0.000 0.941 241 L HN 0.396 nan 8.230 nan 0.000 0.451 242 M N 1.982 121.707 119.600 0.209 0.000 2.252 242 M HA 0.106 4.617 4.480 0.051 0.000 0.348 242 M C -1.952 174.445 176.300 0.161 0.000 1.334 242 M CA -1.348 54.090 55.300 0.230 0.000 1.071 242 M CB 0.406 33.247 32.600 0.401 0.000 1.763 242 M HN -0.213 nan 8.290 nan 0.000 0.452 243 P HA 0.348 nan 4.420 nan 0.000 0.276 243 P C -2.769 174.365 177.300 -0.276 0.000 1.261 243 P CA -1.558 61.493 63.100 -0.081 0.000 0.800 243 P CB -0.411 31.260 31.700 -0.047 0.000 1.066 244 P HA 0.079 nan 4.420 nan 0.000 0.269 244 P C -0.134 176.901 177.300 -0.441 0.000 1.209 244 P CA 0.559 63.325 63.100 -0.557 0.000 0.776 244 P CB 0.284 31.757 31.700 -0.378 0.000 0.876 245 Q N 0.535 119.968 119.800 -0.612 0.000 2.721 245 Q HA 0.355 4.726 4.340 0.051 0.000 0.359 245 Q C -1.293 174.663 176.000 -0.074 0.000 0.707 245 Q CA -0.766 54.934 55.803 -0.172 0.000 0.900 245 Q CB 0.600 29.335 28.738 -0.005 0.000 1.200 245 Q HN 0.169 nan 8.270 nan 0.000 0.504 246 Y N 0.715 121.063 120.300 0.080 0.000 2.387 246 Y HA 0.508 5.089 4.550 0.052 0.000 0.330 246 Y C -0.390 175.680 175.900 0.284 0.000 1.133 246 Y CA -0.555 57.621 58.100 0.127 0.000 1.152 246 Y CB 1.228 39.591 38.460 -0.161 0.000 1.215 246 Y HN 0.557 nan 8.280 nan 0.000 0.466 247 Y N 0.221 120.653 120.300 0.220 0.000 2.596 247 Y HA 0.849 5.430 4.550 0.052 0.000 0.326 247 Y C -1.413 174.420 175.900 -0.113 0.000 1.167 247 Y CA -1.848 56.224 58.100 -0.046 0.000 1.246 247 Y CB 1.194 39.410 38.460 -0.407 0.000 1.347 247 Y HN 0.426 nan 8.280 nan 0.000 0.515 248 V N 1.024 120.754 119.914 -0.307 0.000 2.950 248 V HA 0.352 4.503 4.120 0.051 0.000 0.295 248 V C -0.927 175.171 176.094 0.006 0.000 1.297 248 V CA -0.515 61.540 62.300 -0.408 0.000 0.962 248 V CB 1.872 33.478 31.823 -0.362 0.000 1.081 248 V HN 1.193 nan 8.190 nan 0.000 0.432 249 S N 4.609 120.365 115.700 0.094 0.000 2.549 249 S HA 0.489 4.990 4.470 0.051 0.000 0.283 249 S C 1.499 176.099 174.600 0.000 0.000 1.320 249 S CA 0.460 58.732 58.200 0.120 0.000 1.058 249 S CB 1.430 64.736 63.200 0.175 0.000 0.882 249 S HN 1.802 nan 8.310 nan 0.000 0.498 250 A N 4.995 127.732 122.820 -0.138 0.000 1.940 250 A HA -0.038 4.313 4.320 0.051 0.000 0.219 250 A C 2.113 179.523 177.584 -0.290 0.000 1.176 250 A CA 1.913 53.669 52.037 -0.470 0.000 0.631 250 A CB -0.980 17.343 19.000 -1.130 0.000 0.814 250 A HN 0.817 nan 8.150 nan 0.000 0.446 251 V N 0.520 120.385 119.914 -0.081 0.000 2.295 251 V HA -0.236 3.915 4.120 0.051 0.000 0.246 251 V C 2.144 178.296 176.094 0.097 0.000 1.049 251 V CA 2.264 64.614 62.300 0.083 0.000 1.024 251 V CB -0.776 31.124 31.823 0.129 0.000 0.648 251 V HN 0.491 nan 8.190 nan 0.000 0.447 252 D N -0.060 120.410 120.400 0.117 0.000 2.144 252 D HA -0.104 4.567 4.640 0.051 0.000 0.199 252 D C 2.097 178.491 176.300 0.157 0.000 0.984 252 D CA 0.985 55.085 54.000 0.166 0.000 0.834 252 D CB -0.125 40.872 40.800 0.328 0.000 0.955 252 D HN 0.256 nan 8.370 nan 0.000 0.465 253 I N 0.968 121.608 120.570 0.117 0.000 2.286 253 I HA -0.122 4.079 4.170 0.051 0.000 0.248 253 I C 2.486 178.724 176.117 0.201 0.000 1.115 253 I CA 1.010 62.394 61.300 0.140 0.000 1.392 253 I CB -1.405 36.625 38.000 0.051 0.000 1.065 253 I HN -0.025 nan 8.210 nan 0.000 0.418 254 G N 0.720 109.582 108.800 0.104 0.000 2.418 254 G HA2 -0.178 3.813 3.960 0.051 0.000 0.217 254 G HA3 -0.178 3.813 3.960 0.051 0.000 0.217 254 G C 1.833 176.795 174.900 0.104 0.000 1.158 254 G CA 0.300 45.457 45.100 0.095 0.000 0.771 254 G HN 0.322 nan 8.290 nan 0.000 0.545 255 L N -0.035 121.242 121.223 0.090 0.000 2.093 255 L HA 0.031 4.401 4.340 0.051 0.000 0.208 255 L C 2.863 179.739 176.870 0.010 0.000 1.085 255 L CA 0.411 55.274 54.840 0.038 0.000 0.755 255 L CB -0.318 41.762 42.059 0.036 0.000 0.904 255 L HN 0.185 nan 8.230 nan 0.000 0.435 256 L N -1.256 119.991 121.223 0.040 0.000 2.046 256 L HA -0.227 4.143 4.340 0.051 0.000 0.208 256 L C 2.714 179.550 176.870 -0.058 0.000 1.077 256 L CA 1.129 55.958 54.840 -0.019 0.000 0.747 256 L CB -0.843 41.212 42.059 -0.007 0.000 0.896 256 L HN 0.383 nan 8.230 nan 0.000 0.432 257 H N -0.539 118.503 119.070 -0.046 0.000 2.357 257 H HA -0.167 4.419 4.556 0.050 0.000 0.301 257 H C 2.200 177.464 175.328 -0.108 0.000 1.082 257 H CA 1.665 57.671 56.048 -0.071 0.000 1.342 257 H CB 0.078 29.793 29.762 -0.078 0.000 1.389 257 H HN 0.193 nan 8.280 nan 0.000 0.511 258 L N 0.958 122.184 121.223 0.004 0.000 2.046 258 L HA -0.048 4.322 4.340 0.051 0.000 0.208 258 L C 2.562 179.354 176.870 -0.130 0.000 1.077 258 L CA 1.989 56.759 54.840 -0.117 0.000 0.747 258 L CB -0.967 40.993 42.059 -0.165 0.000 0.896 258 L HN 0.200 nan 8.230 nan 0.000 0.432 259 G N -1.287 107.455 108.800 -0.096 0.000 2.440 259 G HA2 -0.278 3.713 3.960 0.051 0.000 0.218 259 G HA3 -0.278 3.713 3.960 0.051 0.000 0.218 259 G C 1.551 176.409 174.900 -0.069 0.000 1.154 259 G CA 1.015 46.063 45.100 -0.085 0.000 0.767 259 G HN 0.549 nan 8.290 nan 0.000 0.552 260 C N 0.070 119.330 119.300 -0.067 0.000 2.432 260 C HA 0.188 4.679 4.460 0.051 0.000 0.280 260 C C 2.773 177.738 174.990 -0.041 0.000 1.353 260 C CA 0.280 59.271 59.018 -0.044 0.000 1.766 260 C CB -0.893 26.812 27.740 -0.058 0.000 1.924 260 C HN 0.410 nan 8.230 nan 0.000 0.509 261 L N 0.465 121.638 121.223 -0.084 0.000 2.307 261 L HA 0.018 4.389 4.340 0.051 0.000 0.211 261 L C 2.211 179.005 176.870 -0.125 0.000 1.099 261 L CA 1.093 55.862 54.840 -0.119 0.000 0.816 261 L CB -0.173 41.765 42.059 -0.201 0.000 0.952 261 L HN 0.399 nan 8.230 nan 0.000 0.455 262 V N -4.646 115.196 119.914 -0.120 0.000 3.548 262 V HA 0.266 4.417 4.120 0.051 0.000 0.279 262 V C 0.628 176.705 176.094 -0.028 0.000 1.446 262 V CA -0.341 61.910 62.300 -0.082 0.000 1.023 262 V CB 0.127 31.890 31.823 -0.100 0.000 0.820 262 V HN 0.003 nan 8.190 nan 0.000 0.438 263 L N 3.188 124.393 121.223 -0.031 0.000 2.319 263 L HA 0.384 4.755 4.340 0.051 0.000 0.280 263 L C -0.863 176.008 176.870 0.002 0.000 1.099 263 L CA -1.452 53.380 54.840 -0.013 0.000 0.828 263 L CB 1.520 43.565 42.059 -0.023 0.000 1.150 263 L HN 0.070 nan 8.230 nan 0.000 0.442 264 P HA -0.219 nan 4.420 nan 0.000 0.218 264 P C 0.865 178.175 177.300 0.017 0.000 1.149 264 P CA 1.148 64.259 63.100 0.018 0.000 0.817 264 P CB 0.154 31.865 31.700 0.019 0.000 0.785 265 Q N -0.635 119.170 119.800 0.010 0.000 2.482 265 Q HA 0.016 4.387 4.340 0.051 0.000 0.209 265 Q C 0.307 176.313 176.000 0.009 0.000 0.961 265 Q CA 0.603 56.411 55.803 0.008 0.000 0.945 265 Q CB -0.213 28.526 28.738 0.002 0.000 1.012 265 Q HN 0.239 nan 8.270 nan 0.000 0.515 266 I N 2.557 123.135 120.570 0.012 0.000 2.371 266 I HA 0.388 4.588 4.170 0.051 0.000 0.282 266 I C -0.502 175.640 176.117 0.042 0.000 1.031 266 I CA -0.447 60.864 61.300 0.018 0.000 1.180 266 I CB 0.833 38.836 38.000 0.004 0.000 1.336 266 I HN 0.095 nan 8.210 nan 0.000 0.467 267 E N 5.773 126.005 120.200 0.053 0.000 2.308 267 E HA 0.508 4.889 4.350 0.051 0.000 0.275 267 E C -0.567 176.096 176.600 0.106 0.000 0.890 267 E CA -0.940 55.510 56.400 0.084 0.000 0.754 267 E CB 2.079 31.817 29.700 0.063 0.000 1.207 267 E HN 0.314 nan 8.360 nan 0.000 0.426 268 R N 1.428 122.051 120.500 0.204 0.000 3.416 268 R HA -0.177 4.193 4.340 0.051 0.000 0.263 268 R C -0.422 175.946 176.300 0.113 0.000 1.053 268 R CA 0.569 56.841 56.100 0.286 0.000 0.705 268 R CB -1.212 29.172 30.300 0.140 0.000 1.124 268 R HN 0.358 nan 8.270 nan 0.000 0.444 269 R N 0.715 121.331 120.500 0.193 0.000 2.787 269 R HA 0.458 4.828 4.340 0.051 0.000 0.271 269 R C 0.152 176.521 176.300 0.116 0.000 0.993 269 R CA -0.958 55.172 56.100 0.050 0.000 0.993 269 R CB 0.960 31.271 30.300 0.019 0.000 1.155 269 R HN 0.144 nan 8.270 nan 0.000 0.486 270 R N 0.769 121.226 120.500 -0.072 0.000 2.275 270 R HA 0.350 4.721 4.340 0.051 0.000 0.326 270 R C -0.655 175.446 176.300 -0.332 0.000 0.973 270 R CA -0.541 55.465 56.100 -0.156 0.000 0.854 270 R CB 1.463 31.558 30.300 -0.341 0.000 1.156 270 R HN 0.196 nan 8.270 nan 0.000 0.487 271 V N 5.170 124.950 119.914 -0.223 0.000 2.353 271 V HA 0.148 4.299 4.120 0.051 0.000 0.264 271 V C -0.398 175.592 176.094 -0.173 0.000 1.049 271 V CA -0.635 61.566 62.300 -0.166 0.000 0.896 271 V CB 0.086 31.858 31.823 -0.086 0.000 1.025 271 V HN 0.538 nan 8.190 nan 0.000 0.475 272 Y N 2.530 122.817 120.300 -0.022 0.000 2.436 272 Y HA 0.429 5.011 4.550 0.053 0.000 0.336 272 Y C 1.235 177.086 175.900 -0.082 0.000 1.049 272 Y CA -0.250 57.780 58.100 -0.117 0.000 1.294 272 Y CB 0.964 39.313 38.460 -0.185 0.000 1.179 272 Y HN 0.647 nan 8.280 nan 0.000 0.520 273 G N 2.316 111.111 108.800 -0.008 0.000 3.286 273 G HA2 0.387 4.378 3.960 0.051 0.000 0.303 273 G HA3 0.387 4.378 3.960 0.051 0.000 0.303 273 G C -0.570 174.073 174.900 -0.428 0.000 0.974 273 G CA -0.545 44.504 45.100 -0.086 0.000 1.635 273 G HN 0.629 nan 8.290 nan 0.000 0.535 274 T N -1.532 112.592 114.554 -0.716 0.000 3.077 274 T HA 0.578 4.959 4.350 0.051 0.000 0.359 274 T C 0.936 174.971 174.700 -1.109 0.000 1.108 274 T CA 0.086 61.673 62.100 -0.854 0.000 1.170 274 T CB 1.479 69.581 68.868 -1.276 0.000 1.045 274 T HN 0.261 nan 8.240 nan 0.000 0.505 275 A N 2.784 124.723 122.820 -1.468 0.000 1.874 275 A HA 0.737 5.088 4.320 0.051 0.000 0.214 275 A C 1.324 178.470 177.584 -0.730 0.000 1.189 275 A CA 0.833 51.781 52.037 -1.815 0.000 0.615 275 A CB -0.506 17.552 19.000 -1.570 0.000 0.830 275 A HN 1.432 nan 8.150 nan 0.000 0.443 276 G N -2.205 106.301 108.800 -0.489 0.000 2.506 276 G HA2 0.467 4.458 3.960 0.051 0.000 0.292 276 G HA3 0.467 4.458 3.960 0.051 0.000 0.292 276 G C -0.446 174.229 174.900 -0.376 0.000 1.425 276 G CA 0.097 45.086 45.100 -0.184 0.000 0.788 276 G HN 0.650 nan 8.290 nan 0.000 0.490 277 T N -1.691 112.541 114.554 -0.537 0.000 2.882 277 T HA 0.787 5.168 4.350 0.051 0.000 0.287 277 T C -0.271 174.396 174.700 -0.055 0.000 1.014 277 T CA -0.090 61.708 62.100 -0.503 0.000 1.049 277 T CB 1.184 69.746 68.868 -0.509 0.000 1.001 277 T HN 1.745 nan 8.240 nan 0.000 0.525 278 F N -0.895 118.888 119.950 -0.278 0.000 2.773 278 F HA 0.718 5.275 4.527 0.051 0.000 0.314 278 F C -2.057 173.516 175.800 -0.377 0.000 1.160 278 F CA -1.218 56.604 58.000 -0.296 0.000 0.920 278 F CB 1.037 39.851 39.000 -0.310 0.000 1.323 278 F HN 0.790 nan 8.300 nan 0.000 0.457 279 D N -0.448 119.640 120.400 -0.521 0.000 2.596 279 D HA 0.258 4.929 4.640 0.051 0.000 0.262 279 D C -0.356 175.706 176.300 -0.396 0.000 1.210 279 D CA -0.805 52.776 54.000 -0.698 0.000 0.873 279 D CB 0.772 41.338 40.800 -0.391 0.000 1.408 279 D HN 0.720 nan 8.370 nan 0.000 0.441 280 W N -0.160 121.103 121.300 -0.062 0.000 2.364 280 W HA -0.076 4.615 4.660 0.051 0.000 0.281 280 W C 1.465 177.822 176.519 -0.269 0.000 1.219 280 W CA 0.358 57.660 57.345 -0.072 0.000 1.220 280 W CB -0.305 29.222 29.460 0.112 0.000 1.127 280 W HN 0.327 nan 8.180 nan 0.000 0.556 281 N N -0.374 118.291 118.700 -0.058 0.000 2.270 281 N HA -0.114 4.657 4.740 0.051 0.000 0.181 281 N C 1.810 177.222 175.510 -0.162 0.000 1.016 281 N CA 2.045 55.004 53.050 -0.152 0.000 0.870 281 N CB -1.060 37.364 38.487 -0.104 0.000 0.979 281 N HN 0.237 nan 8.380 nan 0.000 0.431 282 T N -2.030 112.437 114.554 -0.145 0.000 2.951 282 T HA 0.033 4.413 4.350 0.051 0.000 0.268 282 T C 2.067 176.625 174.700 -0.237 0.000 1.073 282 T CA 0.604 62.609 62.100 -0.158 0.000 1.134 282 T CB -0.552 68.241 68.868 -0.126 0.000 0.884 282 T HN -0.124 nan 8.240 nan 0.000 0.479 283 V N 1.568 121.323 119.914 -0.265 0.000 2.307 283 V HA -0.003 4.148 4.120 0.051 0.000 0.245 283 V C 2.748 178.335 176.094 -0.845 0.000 1.045 283 V CA 1.368 63.363 62.300 -0.508 0.000 1.024 283 V CB -0.703 30.920 31.823 -0.334 0.000 0.651 283 V HN 0.427 nan 8.190 nan 0.000 0.449 284 L N 0.147 121.019 121.223 -0.584 0.000 2.083 284 L HA -0.165 4.206 4.340 0.051 0.000 0.209 284 L C 2.707 179.365 176.870 -0.353 0.000 1.083 284 L CA 1.523 56.062 54.840 -0.501 0.000 0.752 284 L CB -0.766 41.108 42.059 -0.308 0.000 0.899 284 L HN 0.367 nan 8.230 nan 0.000 0.433 285 A N -0.501 122.162 122.820 -0.261 0.000 1.933 285 A HA -0.195 4.156 4.320 0.051 0.000 0.218 285 A C 2.358 179.860 177.584 -0.137 0.000 1.175 285 A CA 2.308 54.253 52.037 -0.154 0.000 0.628 285 A CB -0.831 18.095 19.000 -0.123 0.000 0.814 285 A HN 0.388 nan 8.150 nan 0.000 0.444 286 T N -0.313 114.116 114.554 -0.209 0.000 2.777 286 T HA -0.063 4.318 4.350 0.051 0.000 0.266 286 T C 1.533 176.255 174.700 0.036 0.000 1.040 286 T CA 1.327 63.358 62.100 -0.115 0.000 1.141 286 T CB -0.383 68.381 68.868 -0.174 0.000 0.868 286 T HN 0.369 nan 8.240 nan 0.000 0.444 287 F N 1.993 121.825 119.950 -0.196 0.000 2.069 287 F HA -0.009 4.548 4.527 0.051 0.000 0.298 287 F C 2.476 178.134 175.800 -0.238 0.000 1.113 287 F CA 0.724 58.526 58.000 -0.330 0.000 1.214 287 F CB -1.000 37.336 39.000 -1.107 0.000 0.978 287 F HN 0.071 nan 8.300 nan 0.000 0.474 288 R N 0.134 120.593 120.500 -0.069 0.000 2.105 288 R HA -0.188 4.183 4.340 0.051 0.000 0.239 288 R C 2.206 178.639 176.300 0.221 0.000 1.135 288 R CA 1.609 57.832 56.100 0.206 0.000 0.967 288 R CB -0.389 29.991 30.300 0.134 0.000 0.861 288 R HN 0.253 nan 8.270 nan 0.000 0.442 289 K N 0.896 121.376 120.400 0.134 0.000 2.103 289 K HA -0.051 4.300 4.320 0.051 0.000 0.204 289 K C 1.900 178.575 176.600 0.125 0.000 1.052 289 K CA 0.859 57.209 56.287 0.104 0.000 0.945 289 K CB 0.123 32.654 32.500 0.051 0.000 0.722 289 K HN 0.122 nan 8.250 nan 0.000 0.443 290 L N -0.288 121.049 121.223 0.190 0.000 2.179 290 L HA -0.071 4.300 4.340 0.051 0.000 0.208 290 L C 0.406 177.309 176.870 0.055 0.000 1.096 290 L CA 0.771 55.699 54.840 0.146 0.000 0.779 290 L CB 0.116 42.337 42.059 0.270 0.000 0.922 290 L HN 0.131 nan 8.230 nan 0.000 0.443 291 Y N -1.357 119.126 120.300 0.305 0.000 2.658 291 Y HA 0.253 4.834 4.550 0.051 0.000 0.362 291 Y C -1.771 174.288 175.900 0.264 0.000 1.017 291 Y CA -1.770 56.512 58.100 0.303 0.000 1.134 291 Y CB 0.585 39.306 38.460 0.435 0.000 1.144 291 Y HN -0.074 nan 8.280 nan 0.000 0.655 292 P HA -0.140 nan 4.420 nan 0.000 0.219 292 P C 0.915 178.294 177.300 0.131 0.000 1.146 292 P CA 1.573 64.775 63.100 0.170 0.000 0.808 292 P CB 0.393 32.150 31.700 0.095 0.000 0.779 293 S N -1.880 113.890 115.700 0.116 0.000 2.557 293 S HA 0.101 4.601 4.470 0.051 0.000 0.223 293 S C 0.669 175.266 174.600 -0.006 0.000 0.969 293 S CA -0.230 58.001 58.200 0.052 0.000 0.927 293 S CB -0.081 63.145 63.200 0.043 0.000 0.806 293 S HN 0.123 nan 8.310 nan 0.000 0.489 294 K N 1.885 122.264 120.400 -0.034 0.000 2.123 294 K HA 0.366 4.717 4.320 0.051 0.000 0.259 294 K C -0.810 175.495 176.600 -0.493 0.000 0.960 294 K CA -0.245 55.846 56.287 -0.328 0.000 0.872 294 K CB 0.910 33.081 32.500 -0.548 0.000 1.079 294 K HN -0.064 nan 8.250 nan 0.000 0.440 295 T N 3.449 117.675 114.554 -0.545 0.000 2.806 295 T HA 0.422 4.803 4.350 0.051 0.000 0.290 295 T C -0.928 173.391 174.700 -0.635 0.000 0.966 295 T CA -0.174 61.686 62.100 -0.399 0.000 1.060 295 T CB 0.137 68.870 68.868 -0.224 0.000 0.927 295 T HN 0.287 nan 8.240 nan 0.000 0.485 296 F N 1.875 121.781 119.950 -0.072 0.000 2.611 296 F HA 0.530 5.088 4.527 0.051 0.000 0.324 296 F C -2.019 173.768 175.800 -0.022 0.000 1.061 296 F CA -2.536 55.426 58.000 -0.063 0.000 0.954 296 F CB 0.522 39.525 39.000 0.005 0.000 1.301 296 F HN 0.338 nan 8.300 nan 0.000 0.482 297 P HA 0.274 nan 4.420 nan 0.000 0.267 297 P C -0.917 176.437 177.300 0.090 0.000 1.200 297 P CA -0.229 62.956 63.100 0.141 0.000 0.772 297 P CB 0.424 32.230 31.700 0.176 0.000 0.855 298 A N 1.951 124.818 122.820 0.080 0.000 2.346 298 A HA 0.172 4.523 4.320 0.051 0.000 0.252 298 A C 0.144 177.711 177.584 -0.028 0.000 1.089 298 A CA -0.311 51.752 52.037 0.043 0.000 0.797 298 A CB -0.159 18.879 19.000 0.064 0.000 1.047 298 A HN 0.502 nan 8.150 nan 0.000 0.494 299 D N -0.059 120.304 120.400 -0.061 0.000 2.449 299 D HA 0.338 5.009 4.640 0.051 0.000 0.236 299 D C -0.163 176.157 176.300 0.034 0.000 1.149 299 D CA 0.778 54.694 54.000 -0.140 0.000 0.878 299 D CB 0.069 40.829 40.800 -0.068 0.000 1.198 299 D HN 0.214 nan 8.370 nan 0.000 0.446 300 F N 0.934 120.914 119.950 0.050 0.000 2.370 300 F HA 0.351 4.909 4.527 0.051 0.000 0.319 300 F C -1.385 174.437 175.800 0.036 0.000 1.129 300 F CA -2.690 55.337 58.000 0.044 0.000 1.109 300 F CB -0.916 38.126 39.000 0.070 0.000 1.262 300 F HN 0.076 nan 8.300 nan 0.000 0.534 301 P HA -0.044 nan 4.420 nan 0.000 0.264 301 P C -0.463 176.908 177.300 0.119 0.000 1.183 301 P CA -0.004 63.171 63.100 0.125 0.000 0.763 301 P CB 0.331 32.080 31.700 0.082 0.000 0.807 302 D N 2.379 122.822 120.400 0.071 0.000 2.434 302 D HA -0.060 4.611 4.640 0.051 0.000 0.252 302 D C 0.532 176.855 176.300 0.038 0.000 1.185 302 D CA 0.655 54.682 54.000 0.045 0.000 0.886 302 D CB 0.625 41.437 40.800 0.020 0.000 1.148 302 D HN 0.349 nan 8.370 nan 0.000 0.483 303 Q N 1.966 121.785 119.800 0.031 0.000 2.319 303 Q HA 0.275 4.646 4.340 0.051 0.000 0.202 303 Q C 1.067 177.058 176.000 -0.015 0.000 0.896 303 Q CA 0.051 55.863 55.803 0.015 0.000 0.942 303 Q CB 0.772 29.523 28.738 0.021 0.000 1.083 303 Q HN 0.781 nan 8.270 nan 0.000 0.510 304 G N 1.951 110.736 108.800 -0.024 0.000 2.484 304 G HA2 -0.250 3.741 3.960 0.051 0.000 0.225 304 G HA3 -0.250 3.741 3.960 0.051 0.000 0.225 304 G C -0.897 173.963 174.900 -0.066 0.000 1.250 304 G CA -0.224 44.855 45.100 -0.036 0.000 0.926 304 G HN 0.310 nan 8.290 nan 0.000 0.581 305 Q N -0.734 119.025 119.800 -0.068 0.000 2.462 305 Q HA 0.610 4.981 4.340 0.051 0.000 0.285 305 Q C -1.724 174.225 176.000 -0.085 0.000 1.035 305 Q CA -0.832 54.913 55.803 -0.097 0.000 0.799 305 Q CB 2.305 30.991 28.738 -0.087 0.000 1.452 305 Q HN 0.525 nan 8.270 nan 0.000 0.404 306 D N 1.697 122.029 120.400 -0.114 0.000 2.336 306 D HA 0.194 4.865 4.640 0.051 0.000 0.249 306 D C 0.031 176.316 176.300 -0.024 0.000 1.213 306 D CA -0.123 53.839 54.000 -0.063 0.000 0.870 306 D CB 0.841 41.592 40.800 -0.081 0.000 1.076 306 D HN 0.653 nan 8.370 nan 0.000 0.483 307 L N 2.584 123.809 121.223 0.003 0.000 2.628 307 L HA 0.084 4.455 4.340 0.051 0.000 0.229 307 L C 1.198 178.093 176.870 0.041 0.000 1.137 307 L CA -0.245 54.604 54.840 0.014 0.000 0.909 307 L CB -0.179 41.880 42.059 -0.000 0.000 1.137 307 L HN 0.275 nan 8.230 nan 0.000 0.470 308 S N -0.064 115.675 115.700 0.066 0.000 2.614 308 S HA 0.426 4.926 4.470 0.051 0.000 0.265 308 S C -0.046 174.608 174.600 0.089 0.000 1.303 308 S CA -0.592 57.614 58.200 0.011 0.000 1.000 308 S CB 1.568 64.703 63.200 -0.108 0.000 0.935 308 S HN 0.006 nan 8.310 nan 0.000 0.551 309 K N 0.466 120.831 120.400 -0.058 0.000 2.469 309 K HA 0.531 4.882 4.320 0.051 0.000 0.254 309 K C -1.694 174.748 176.600 -0.263 0.000 0.939 309 K CA -0.271 56.041 56.287 0.042 0.000 0.812 309 K CB 1.676 34.283 32.500 0.178 0.000 1.301 309 K HN 0.690 nan 8.250 nan 0.000 0.433 310 F N 0.438 120.246 119.950 -0.235 0.000 2.508 310 F HA 0.163 4.720 4.527 0.051 0.000 0.325 310 F C 0.665 176.373 175.800 -0.153 0.000 1.090 310 F CA -0.780 56.940 58.000 -0.466 0.000 0.945 310 F CB 1.458 40.003 39.000 -0.758 0.000 1.156 310 F HN 0.360 nan 8.300 nan 0.000 0.463 311 D N 1.472 121.878 120.400 0.011 0.000 2.402 311 D HA 0.069 4.740 4.640 0.051 0.000 0.235 311 D C 0.767 177.241 176.300 0.289 0.000 1.226 311 D CA 0.019 54.132 54.000 0.187 0.000 0.918 311 D CB 0.490 41.351 40.800 0.102 0.000 1.043 311 D HN 0.594 nan 8.370 nan 0.000 0.506 312 T N 0.652 115.372 114.554 0.276 0.000 3.206 312 T HA 0.356 4.737 4.350 0.051 0.000 0.253 312 T C 1.692 176.506 174.700 0.189 0.000 1.042 312 T CA 0.076 62.357 62.100 0.301 0.000 0.931 312 T CB 0.445 69.571 68.868 0.431 0.000 1.029 312 T HN 0.220 nan 8.240 nan 0.000 0.564 313 A N 3.739 126.646 122.820 0.145 0.000 1.869 313 A HA -0.027 4.323 4.320 0.051 0.000 0.218 313 A C 0.616 178.222 177.584 0.036 0.000 1.203 313 A CA 1.531 53.616 52.037 0.080 0.000 0.638 313 A CB -1.592 17.453 19.000 0.075 0.000 0.831 313 A HN 0.549 nan 8.150 nan 0.000 0.450 314 P HA -0.072 nan 4.420 nan 0.000 0.220 314 P C 1.462 178.746 177.300 -0.026 0.000 1.148 314 P CA 1.741 64.840 63.100 -0.001 0.000 0.803 314 P CB -0.189 31.508 31.700 -0.005 0.000 0.782 315 S N 0.612 116.312 115.700 -0.001 0.000 2.356 315 S HA -0.068 4.433 4.470 0.051 0.000 0.223 315 S C 2.108 176.563 174.600 -0.241 0.000 1.032 315 S CA 1.068 59.228 58.200 -0.067 0.000 1.005 315 S CB -1.134 62.136 63.200 0.117 0.000 0.867 315 S HN 0.143 nan 8.310 nan 0.000 0.449 316 L N 1.227 122.333 121.223 -0.195 0.000 2.093 316 L HA -0.107 4.264 4.340 0.051 0.000 0.208 316 L C 2.529 179.301 176.870 -0.164 0.000 1.085 316 L CA 1.185 55.877 54.840 -0.247 0.000 0.755 316 L CB -0.603 41.380 42.059 -0.127 0.000 0.904 316 L HN 0.341 nan 8.230 nan 0.000 0.435 317 E N 0.386 120.528 120.200 -0.098 0.000 2.072 317 E HA -0.197 4.184 4.350 0.051 0.000 0.191 317 E C 2.275 178.827 176.600 -0.081 0.000 0.985 317 E CA 1.132 57.491 56.400 -0.068 0.000 0.801 317 E CB -0.066 29.611 29.700 -0.038 0.000 0.750 317 E HN 0.452 nan 8.360 nan 0.000 0.452 318 I N 0.971 121.483 120.570 -0.097 0.000 2.142 318 I HA -0.287 3.914 4.170 0.051 0.000 0.240 318 I C 2.319 178.368 176.117 -0.113 0.000 1.078 318 I CA 1.051 62.294 61.300 -0.094 0.000 1.343 318 I CB -0.218 37.725 38.000 -0.095 0.000 1.046 318 I HN 0.110 nan 8.210 nan 0.000 0.405 319 L N 0.545 121.662 121.223 -0.175 0.000 2.042 319 L HA -0.259 4.112 4.340 0.051 0.000 0.210 319 L C 2.624 179.424 176.870 -0.116 0.000 1.076 319 L CA 1.546 56.279 54.840 -0.178 0.000 0.749 319 L CB -0.609 41.257 42.059 -0.323 0.000 0.893 319 L HN 0.247 nan 8.230 nan 0.000 0.432 320 K N -0.153 120.180 120.400 -0.112 0.000 2.057 320 K HA -0.123 4.228 4.320 0.051 0.000 0.206 320 K C 2.236 178.811 176.600 -0.042 0.000 1.050 320 K CA 1.471 57.717 56.287 -0.069 0.000 0.935 320 K CB 0.057 32.520 32.500 -0.063 0.000 0.715 320 K HN 0.096 nan 8.250 nan 0.000 0.439 321 S N 1.099 116.773 115.700 -0.043 0.000 2.399 321 S HA -0.058 4.443 4.470 0.051 0.000 0.231 321 S C 1.507 176.099 174.600 -0.014 0.000 1.022 321 S CA 0.906 59.091 58.200 -0.025 0.000 0.983 321 S CB -0.078 63.105 63.200 -0.028 0.000 0.803 321 S HN 0.294 nan 8.310 nan 0.000 0.480 322 L N 0.722 121.931 121.223 -0.022 0.000 2.612 322 L HA 0.202 4.573 4.340 0.051 0.000 0.230 322 L C 1.576 178.468 176.870 0.036 0.000 1.140 322 L CA 0.256 55.097 54.840 0.002 0.000 0.896 322 L CB -0.538 41.507 42.059 -0.025 0.000 1.065 322 L HN 0.474 nan 8.230 nan 0.000 0.447 323 G N 0.852 109.662 108.800 0.016 0.000 2.153 323 G HA2 -0.278 3.713 3.960 0.051 0.000 0.252 323 G HA3 -0.278 3.713 3.960 0.051 0.000 0.252 323 G C 0.435 175.348 174.900 0.022 0.000 0.994 323 G CA -0.120 44.994 45.100 0.023 0.000 0.698 323 G HN 0.331 nan 8.290 nan 0.000 0.521 324 R N 0.131 120.635 120.500 0.007 0.000 2.795 324 R HA 0.245 4.615 4.340 0.051 0.000 0.320 324 R C -2.537 173.741 176.300 -0.037 0.000 1.223 324 R CA -1.323 54.780 56.100 0.006 0.000 1.305 324 R CB 0.892 31.210 30.300 0.029 0.000 1.318 324 R HN 0.408 nan 8.270 nan 0.000 0.636 325 P HA 0.064 nan 4.420 nan 0.000 0.267 325 P C 0.431 177.679 177.300 -0.087 0.000 1.200 325 P CA 0.835 63.886 63.100 -0.082 0.000 0.772 325 P CB 0.783 32.453 31.700 -0.049 0.000 0.855 326 G N 1.743 110.446 108.800 -0.163 0.000 2.731 326 G HA2 -0.181 3.810 3.960 0.051 0.000 0.686 326 G HA3 -0.181 3.810 3.960 0.051 0.000 0.686 326 G C -1.074 173.761 174.900 -0.109 0.000 1.395 326 G CA -0.770 44.251 45.100 -0.132 0.000 0.870 326 G HN 0.445 nan 8.290 nan 0.000 0.591 327 W N 1.144 122.471 121.300 0.045 0.000 2.261 327 W HA 0.562 5.252 4.660 0.050 0.000 0.323 327 W C 1.261 177.830 176.519 0.083 0.000 1.243 327 W CA -0.646 56.727 57.345 0.046 0.000 1.210 327 W CB 0.665 30.139 29.460 0.025 0.000 1.149 327 W HN 0.745 nan 8.180 nan 0.000 0.562 328 R N 2.315 123.039 120.500 0.374 0.000 2.590 328 R HA 0.130 4.501 4.340 0.051 0.000 0.274 328 R C 0.613 177.108 176.300 0.324 0.000 1.061 328 R CA -0.170 56.091 56.100 0.268 0.000 1.081 328 R CB 0.536 30.969 30.300 0.222 0.000 0.984 328 R HN 0.628 nan 8.270 nan 0.000 0.448 329 S N 3.653 119.486 115.700 0.221 0.000 2.589 329 S HA -0.018 4.483 4.470 0.051 0.000 0.265 329 S C 1.377 175.994 174.600 0.028 0.000 1.342 329 S CA -0.606 57.698 58.200 0.172 0.000 1.005 329 S CB 0.729 63.975 63.200 0.078 0.000 0.909 329 S HN 0.800 nan 8.310 nan 0.000 0.555 330 I N 0.324 120.714 120.570 -0.301 0.000 2.546 330 I HA -0.103 4.098 4.170 0.051 0.000 0.255 330 I C 2.024 177.944 176.117 -0.329 0.000 1.163 330 I CA 1.338 62.184 61.300 -0.756 0.000 1.457 330 I CB -0.215 37.111 38.000 -1.122 0.000 1.092 330 I HN 0.731 nan 8.210 nan 0.000 0.434 331 E N 0.775 120.868 120.200 -0.179 0.000 2.051 331 E HA -0.284 4.097 4.350 0.051 0.000 0.192 331 E C 2.005 178.583 176.600 -0.037 0.000 0.991 331 E CA 1.506 57.852 56.400 -0.090 0.000 0.799 331 E CB -0.202 29.470 29.700 -0.047 0.000 0.748 331 E HN 0.501 nan 8.360 nan 0.000 0.449 332 E N -0.020 120.174 120.200 -0.009 0.000 2.106 332 E HA -0.134 4.247 4.350 0.051 0.000 0.192 332 E C 1.835 178.456 176.600 0.034 0.000 0.984 332 E CA 1.163 57.581 56.400 0.029 0.000 0.806 332 E CB 0.091 29.827 29.700 0.059 0.000 0.750 332 E HN 0.113 nan 8.360 nan 0.000 0.458 333 S N 0.673 116.386 115.700 0.021 0.000 2.368 333 S HA -0.124 4.377 4.470 0.051 0.000 0.225 333 S C 1.967 176.575 174.600 0.014 0.000 1.030 333 S CA 0.946 59.167 58.200 0.036 0.000 0.999 333 S CB -0.172 63.064 63.200 0.059 0.000 0.844 333 S HN 0.294 nan 8.310 nan 0.000 0.459 334 I N 1.345 121.899 120.570 -0.027 0.000 2.315 334 I HA -0.173 4.027 4.170 0.051 0.000 0.248 334 I C 2.509 178.655 176.117 0.050 0.000 1.117 334 I CA 1.097 62.411 61.300 0.024 0.000 1.404 334 I CB -0.234 37.777 38.000 0.017 0.000 1.071 334 I HN 0.246 nan 8.210 nan 0.000 0.419 335 K N 0.977 121.403 120.400 0.043 0.000 2.097 335 K HA -0.211 4.139 4.320 0.051 0.000 0.206 335 K C 1.612 178.237 176.600 0.041 0.000 1.049 335 K CA 1.596 57.912 56.287 0.049 0.000 0.933 335 K CB 0.018 32.543 32.500 0.042 0.000 0.717 335 K HN 0.215 nan 8.250 nan 0.000 0.442 336 D N 0.743 121.173 120.400 0.050 0.000 2.144 336 D HA -0.171 4.500 4.640 0.051 0.000 0.199 336 D C 1.810 178.143 176.300 0.055 0.000 0.984 336 D CA 0.878 54.920 54.000 0.069 0.000 0.834 336 D CB -0.014 40.838 40.800 0.088 0.000 0.955 336 D HN 0.201 nan 8.370 nan 0.000 0.465 337 L N 0.524 121.762 121.223 0.024 0.000 2.049 337 L HA -0.074 4.297 4.340 0.051 0.000 0.203 337 L C 2.074 178.871 176.870 -0.123 0.000 1.074 337 L CA 1.257 56.084 54.840 -0.021 0.000 0.749 337 L CB -0.270 41.781 42.059 -0.014 0.000 0.907 337 L HN 0.020 nan 8.230 nan 0.000 0.439 338 V N -2.832 116.960 119.914 -0.203 0.000 3.660 338 V HA 0.597 4.748 4.120 0.051 0.000 0.276 338 V C 1.217 177.229 176.094 -0.136 0.000 1.317 338 V CA 0.208 62.228 62.300 -0.468 0.000 1.097 338 V CB -0.965 30.180 31.823 -1.130 0.000 0.863 338 V HN 0.687 nan 8.190 nan 0.000 0.438 339 G N 1.475 110.280 108.800 0.009 0.000 2.562 339 G HA2 -0.077 3.914 3.960 0.051 0.000 0.250 339 G HA3 -0.077 3.914 3.960 0.051 0.000 0.250 339 G C -0.064 174.902 174.900 0.110 0.000 1.269 339 G CA 0.530 45.679 45.100 0.082 0.000 0.919 339 G HN 2.062 nan 8.290 nan 0.000 0.574 340 S N -1.359 114.313 115.700 -0.046 0.000 2.550 340 S HA 0.640 5.141 4.470 0.051 0.000 0.270 340 S C -0.667 173.515 174.600 -0.695 0.000 1.145 340 S CA 0.347 58.282 58.200 -0.442 0.000 0.852 340 S CB 2.286 65.364 63.200 -0.202 0.000 1.119 340 S HN 1.278 nan 8.310 nan 0.000 0.465 341 E N 0.880 120.424 120.200 -1.094 0.000 2.392 341 E HA 0.227 4.607 4.350 0.051 0.000 0.264 341 E C 0.275 176.750 176.600 -0.208 0.000 1.024 341 E CA -0.108 55.959 56.400 -0.556 0.000 0.903 341 E CB 0.674 30.163 29.700 -0.351 0.000 0.963 341 E HN 0.653 nan 8.360 nan 0.000 0.432 342 T N 2.165 116.671 114.554 -0.079 0.000 2.748 342 T HA 0.369 4.749 4.350 0.051 0.000 0.304 342 T C 0.156 174.837 174.700 -0.031 0.000 1.041 342 T CA 0.032 62.109 62.100 -0.039 0.000 1.033 342 T CB 0.635 69.501 68.868 -0.003 0.000 0.995 342 T HN 0.583 nan 8.240 nan 0.000 0.536 343 A N 0.000 122.808 122.820 -0.019 0.000 2.254 343 A HA 0.000 4.351 4.320 0.051 0.000 0.244 343 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 343 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486