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 2var_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDVIALGEPL IQFNSFNPGP LRFVNYFEKH VAGSELNFCI AVVRNHLSCS DATA SEQUENCE LIARVGNDEF GKNIIEYSRA QGIDTSHIKV DNESFTGIYF IQRGYPIPMK DATA SEQUENCE SELVYYRKGS AGSRLSPEDI NENYVRNSRL VHSTGITLAI SDNAKEAVIK DATA SEQUENCE AFELAKSRSL DTNIRPKLWS SLEKAKETIL SILKKYDIEV LITDPDDTKI DATA SEQUENCE LLDVTDPDEA YRKYKELGVK VLLYKLGSKG AIAYKDNVKA FKDAYKVPVE DATA SEQUENCE DPTGAGDAMA GTFVSLYLQG KDIEYSLAHG IAASTLVITV RGDNELTPTL DATA SEQUENCE EDAERFLNEF K 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.058 176.094 -0.060 0.000 1.182 2 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 2 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 3 D N 1.315 121.699 120.400 -0.025 0.000 2.103 3 D HA 0.111 4.752 4.640 0.001 0.000 0.199 3 D C 0.695 176.987 176.300 -0.015 0.000 0.978 3 D CA 1.872 55.860 54.000 -0.020 0.000 0.829 3 D CB 0.457 41.255 40.800 -0.004 0.000 0.981 3 D HN 0.517 nan 8.370 nan 0.000 0.464 4 V N 1.383 121.302 119.914 0.009 0.000 2.656 4 V HA 0.377 4.498 4.120 0.001 0.000 0.307 4 V C -0.113 176.004 176.094 0.038 0.000 1.051 4 V CA -0.699 61.632 62.300 0.052 0.000 0.893 4 V CB 2.644 34.545 31.823 0.131 0.000 0.999 4 V HN -0.077 nan 8.190 nan 0.000 0.426 5 I N 3.542 124.127 120.570 0.024 0.000 2.378 5 I HA 0.769 4.940 4.170 0.001 0.000 0.291 5 I C 0.211 176.384 176.117 0.094 0.000 0.992 5 I CA -0.447 60.866 61.300 0.023 0.000 1.154 5 I CB 1.885 39.837 38.000 -0.080 0.000 1.315 5 I HN 0.731 nan 8.210 nan 0.000 0.448 6 A N 6.896 129.790 122.820 0.124 0.000 2.355 6 A HA 0.880 5.201 4.320 0.001 0.000 0.324 6 A C -1.232 176.396 177.584 0.073 0.000 1.117 6 A CA -0.477 51.629 52.037 0.115 0.000 0.785 6 A CB 1.268 20.377 19.000 0.183 0.000 1.254 6 A HN 0.546 nan 8.150 nan 0.000 0.453 7 L N 1.363 122.593 121.223 0.013 0.000 2.341 7 L HA 0.817 5.158 4.340 0.001 0.000 0.278 7 L C 0.610 177.456 176.870 -0.040 0.000 1.005 7 L CA 0.682 55.517 54.840 -0.008 0.000 0.818 7 L CB 1.847 43.878 42.059 -0.047 0.000 1.259 7 L HN 1.124 nan 8.230 nan 0.000 0.418 8 G N 1.836 110.626 108.800 -0.017 0.000 2.430 8 G HA2 0.384 4.344 3.960 0.001 0.000 0.300 8 G HA3 0.384 4.344 3.960 0.001 0.000 0.300 8 G C -1.809 173.079 174.900 -0.020 0.000 1.330 8 G CA -0.567 44.514 45.100 -0.031 0.000 0.813 8 G HN 0.416 nan 8.290 nan 0.000 0.487 9 E N 1.215 121.396 120.200 -0.031 0.000 2.102 9 E HA 0.496 4.847 4.350 0.001 0.000 0.263 9 E C -2.273 174.335 176.600 0.013 0.000 0.894 9 E CA -1.974 54.412 56.400 -0.023 0.000 0.746 9 E CB 1.841 31.503 29.700 -0.063 0.000 1.129 9 E HN 0.259 nan 8.360 nan 0.000 0.416 10 P HA 0.221 nan 4.420 nan 0.000 0.274 10 P C -0.806 176.537 177.300 0.071 0.000 1.231 10 P CA -0.258 62.882 63.100 0.066 0.000 0.790 10 P CB 1.273 33.020 31.700 0.079 0.000 0.951 11 L N 1.230 122.509 121.223 0.093 0.000 2.415 11 L HA 0.481 4.822 4.340 0.001 0.000 0.256 11 L C -0.232 176.652 176.870 0.022 0.000 1.010 11 L CA -1.208 53.710 54.840 0.130 0.000 0.826 11 L CB 2.009 44.240 42.059 0.287 0.000 1.405 11 L HN 0.189 nan 8.230 nan 0.000 0.410 12 I N 1.933 122.429 120.570 -0.122 0.000 2.342 12 I HA 0.251 4.422 4.170 0.001 0.000 0.291 12 I C 0.042 175.734 176.117 -0.708 0.000 1.010 12 I CA -0.001 61.001 61.300 -0.498 0.000 1.308 12 I CB 1.374 38.874 38.000 -0.832 0.000 1.400 12 I HN 0.676 nan 8.210 nan 0.000 0.488 13 Q N 5.961 125.241 119.800 -0.866 0.000 2.257 13 Q HA 0.426 4.767 4.340 0.001 0.000 0.255 13 Q C -1.842 173.493 176.000 -1.107 0.000 0.920 13 Q CA -0.435 54.677 55.803 -1.152 0.000 0.927 13 Q CB 1.161 29.469 28.738 -0.716 0.000 1.229 13 Q HN 0.434 nan 8.270 nan 0.000 0.433 14 F N 3.239 122.783 119.950 -0.678 0.000 2.366 14 F HA 0.324 4.852 4.527 0.002 0.000 0.366 14 F C 0.030 175.867 175.800 0.060 0.000 1.096 14 F CA -0.672 57.122 58.000 -0.343 0.000 1.060 14 F CB 1.239 39.801 39.000 -0.730 0.000 1.282 14 F HN 0.556 nan 8.300 nan 0.000 0.450 15 N N 1.563 120.427 118.700 0.274 0.000 2.422 15 N HA 0.231 4.972 4.740 0.001 0.000 0.266 15 N C -0.520 175.166 175.510 0.293 0.000 1.007 15 N CA -0.285 52.925 53.050 0.267 0.000 0.941 15 N CB 0.718 39.326 38.487 0.201 0.000 1.115 15 N HN 0.424 nan 8.380 nan 0.000 0.492 16 S N 3.015 118.837 115.700 0.202 0.000 2.546 16 S HA -0.067 4.403 4.470 0.001 0.000 0.290 16 S C 0.881 175.490 174.600 0.014 0.000 1.290 16 S CA -0.283 57.841 58.200 -0.127 0.000 1.069 16 S CB 0.206 63.368 63.200 -0.064 0.000 0.846 16 S HN 0.530 nan 8.310 nan 0.000 0.495 17 F N 3.157 122.995 119.950 -0.187 0.000 2.234 17 F HA 0.023 4.551 4.527 0.001 0.000 0.299 17 F C 0.781 176.562 175.800 -0.032 0.000 1.087 17 F CA 1.005 58.972 58.000 -0.054 0.000 1.340 17 F CB 0.149 39.145 39.000 -0.007 0.000 1.031 17 F HN 0.440 nan 8.300 nan 0.000 0.500 18 N N -0.196 118.450 118.700 -0.090 0.000 2.312 18 N HA 0.308 5.049 4.740 0.001 0.000 0.296 18 N C -2.696 172.785 175.510 -0.049 0.000 1.193 18 N CA -1.611 51.359 53.050 -0.134 0.000 0.773 18 N CB 1.506 39.952 38.487 -0.068 0.000 1.435 18 N HN -0.229 nan 8.380 nan 0.000 0.484 19 P HA 0.328 nan 4.420 nan 0.000 0.271 19 P C 0.210 177.544 177.300 0.056 0.000 1.233 19 P CA 0.342 63.458 63.100 0.027 0.000 0.789 19 P CB 0.393 32.111 31.700 0.030 0.000 0.951 20 G N 0.273 109.139 108.800 0.109 0.000 2.371 20 G HA2 0.019 3.979 3.960 0.001 0.000 0.663 20 G HA3 0.019 3.979 3.960 0.001 0.000 0.663 20 G C -3.289 171.659 174.900 0.080 0.000 1.311 20 G CA -1.099 44.061 45.100 0.100 0.000 0.985 20 G HN 0.352 nan 8.290 nan 0.000 0.566 21 P HA 0.297 nan 4.420 nan 0.000 0.265 21 P C 1.542 178.845 177.300 0.006 0.000 1.193 21 P CA -0.315 62.735 63.100 -0.083 0.000 0.765 21 P CB 0.408 31.945 31.700 -0.270 0.000 0.823 22 L N 2.815 124.060 121.223 0.038 0.000 2.137 22 L HA -0.249 4.091 4.340 0.001 0.000 0.213 22 L C 2.481 179.343 176.870 -0.012 0.000 1.085 22 L CA 1.657 56.550 54.840 0.087 0.000 0.760 22 L CB -0.668 41.450 42.059 0.097 0.000 0.893 22 L HN 0.504 nan 8.230 nan 0.000 0.434 23 R N -0.551 119.825 120.500 -0.207 0.000 2.237 23 R HA -0.142 4.199 4.340 0.001 0.000 0.219 23 R C 1.403 177.483 176.300 -0.366 0.000 1.080 23 R CA 1.342 57.231 56.100 -0.351 0.000 0.995 23 R CB -0.422 29.557 30.300 -0.535 0.000 0.875 23 R HN 0.228 nan 8.270 nan 0.000 0.462 24 F N 0.891 120.820 119.950 -0.035 0.000 2.695 24 F HA 0.276 4.804 4.527 0.000 0.000 0.303 24 F C 0.480 176.264 175.800 -0.027 0.000 1.091 24 F CA -0.702 57.275 58.000 -0.039 0.000 1.300 24 F CB 0.532 39.492 39.000 -0.066 0.000 1.071 24 F HN -0.252 nan 8.300 nan 0.000 0.578 25 V N 1.579 121.563 119.914 0.117 0.000 2.498 25 V HA 0.146 4.267 4.120 0.001 0.000 0.279 25 V C 0.686 176.772 176.094 -0.014 0.000 1.048 25 V CA -0.200 62.102 62.300 0.003 0.000 0.967 25 V CB 1.211 32.950 31.823 -0.141 0.000 0.988 25 V HN 0.223 nan 8.190 nan 0.000 0.473 26 N N 2.385 121.040 118.700 -0.075 0.000 2.348 26 N HA 0.129 4.870 4.740 0.001 0.000 0.183 26 N C -0.532 174.672 175.510 -0.511 0.000 1.094 26 N CA 0.520 53.431 53.050 -0.232 0.000 0.885 26 N CB 0.674 39.002 38.487 -0.265 0.000 1.065 26 N HN 0.646 nan 8.380 nan 0.000 0.472 27 Y N -0.473 119.767 120.300 -0.100 0.000 2.425 27 Y HA 0.453 5.005 4.550 0.002 0.000 0.344 27 Y C -0.920 174.787 175.900 -0.321 0.000 0.969 27 Y CA -0.911 57.133 58.100 -0.093 0.000 1.052 27 Y CB 1.343 39.693 38.460 -0.183 0.000 1.215 27 Y HN -0.246 nan 8.280 nan 0.000 0.451 28 F N 1.221 121.322 119.950 0.251 0.000 2.529 28 F HA 0.362 4.889 4.527 0.001 0.000 0.320 28 F C -0.100 175.835 175.800 0.225 0.000 1.118 28 F CA -1.090 57.072 58.000 0.270 0.000 0.915 28 F CB 1.898 41.081 39.000 0.305 0.000 1.161 28 F HN 0.386 nan 8.300 nan 0.000 0.445 29 E N 3.643 124.036 120.200 0.321 0.000 2.156 29 E HA 0.203 4.553 4.350 0.001 0.000 0.279 29 E C -0.788 175.811 176.600 -0.002 0.000 0.965 29 E CA -0.773 55.717 56.400 0.149 0.000 0.789 29 E CB 1.078 30.892 29.700 0.190 0.000 1.098 29 E HN 0.544 nan 8.360 nan 0.000 0.397 30 K N 4.327 124.608 120.400 -0.198 0.000 2.276 30 K HA 0.159 4.480 4.320 0.001 0.000 0.283 30 K C -0.985 175.189 176.600 -0.710 0.000 1.044 30 K CA -0.265 55.733 56.287 -0.481 0.000 0.944 30 K CB 0.531 32.811 32.500 -0.367 0.000 1.012 30 K HN 0.572 nan 8.250 nan 0.000 0.472 31 H N 1.452 120.246 119.070 -0.460 0.000 2.865 31 H HA 0.286 4.843 4.556 0.001 0.000 0.372 31 H C -0.942 174.088 175.328 -0.495 0.000 1.173 31 H CA -0.829 54.979 56.048 -0.400 0.000 1.147 31 H CB 1.992 31.589 29.762 -0.275 0.000 1.805 31 H HN 0.241 nan 8.280 nan 0.000 0.553 32 V N 1.332 120.972 119.914 -0.456 0.000 2.407 32 V HA 0.618 4.738 4.120 0.001 0.000 0.278 32 V C 0.355 176.305 176.094 -0.241 0.000 1.037 32 V CA -0.075 61.953 62.300 -0.453 0.000 0.900 32 V CB 0.682 32.050 31.823 -0.758 0.000 0.983 32 V HN 0.986 nan 8.190 nan 0.000 0.459 33 A N 3.393 126.173 122.820 -0.067 0.000 4.834 33 A HA 1.012 5.333 4.320 0.001 0.000 0.203 33 A C 0.184 177.843 177.584 0.125 0.000 0.816 33 A CA -0.255 51.824 52.037 0.070 0.000 0.730 33 A CB 0.715 19.802 19.000 0.146 0.000 1.852 33 A HN 2.271 nan 8.150 nan 0.000 0.922 34 G N -1.078 107.818 108.800 0.159 0.000 3.190 34 G HA2 0.263 4.224 3.960 0.001 0.000 0.686 34 G HA3 0.263 4.224 3.960 0.001 0.000 0.686 34 G C 0.570 175.525 174.900 0.092 0.000 1.033 34 G CA 0.695 45.850 45.100 0.091 0.000 0.797 34 G HN 2.022 nan 8.290 nan 0.000 0.567 35 S N 1.148 116.888 115.700 0.066 0.000 2.369 35 S HA -0.194 4.277 4.470 0.001 0.000 0.225 35 S C 2.148 176.849 174.600 0.168 0.000 1.043 35 S CA 2.685 60.947 58.200 0.103 0.000 1.074 35 S CB -0.152 63.092 63.200 0.073 0.000 0.962 35 S HN 0.797 nan 8.310 nan 0.000 0.433 36 E N 0.865 121.151 120.200 0.144 0.000 2.152 36 E HA 0.053 4.403 4.350 0.001 0.000 0.192 36 E C 1.985 178.725 176.600 0.232 0.000 0.983 36 E CA 0.737 57.256 56.400 0.199 0.000 0.818 36 E CB -0.370 29.399 29.700 0.116 0.000 0.758 36 E HN 0.552 nan 8.360 nan 0.000 0.467 37 L N 0.967 122.294 121.223 0.173 0.000 1.989 37 L HA -0.274 4.067 4.340 0.001 0.000 0.211 37 L C 1.669 178.652 176.870 0.188 0.000 1.071 37 L CA 1.535 56.480 54.840 0.175 0.000 0.749 37 L CB -0.250 41.900 42.059 0.151 0.000 0.890 37 L HN 0.109 nan 8.230 nan 0.000 0.431 38 N N -0.312 118.493 118.700 0.175 0.000 2.036 38 N HA -0.291 4.450 4.740 0.001 0.000 0.195 38 N C 1.729 177.331 175.510 0.154 0.000 1.037 38 N CA 1.984 55.123 53.050 0.149 0.000 0.855 38 N CB -0.780 37.786 38.487 0.132 0.000 1.033 38 N HN 0.424 nan 8.380 nan 0.000 0.423 39 F N 1.561 121.532 119.950 0.035 0.000 2.065 39 F HA -0.296 4.231 4.527 0.001 0.000 0.298 39 F C 2.409 178.202 175.800 -0.013 0.000 1.112 39 F CA 1.413 59.401 58.000 -0.020 0.000 1.212 39 F CB -0.433 38.529 39.000 -0.063 0.000 0.975 39 F HN 0.053 nan 8.300 nan 0.000 0.476 40 C N 0.472 119.947 119.300 0.292 0.000 2.413 40 C HA -0.203 4.258 4.460 0.001 0.000 0.277 40 C C 2.770 177.782 174.990 0.037 0.000 1.265 40 C CA 0.577 59.694 59.018 0.165 0.000 1.752 40 C CB -1.310 26.541 27.740 0.186 0.000 1.998 40 C HN 0.498 nan 8.230 nan 0.000 0.489 41 I N 1.757 122.355 120.570 0.046 0.000 2.163 41 I HA -0.230 3.941 4.170 0.001 0.000 0.243 41 I C 2.794 178.873 176.117 -0.063 0.000 1.085 41 I CA 2.202 63.507 61.300 0.007 0.000 1.347 41 I CB -1.713 36.318 38.000 0.050 0.000 1.044 41 I HN 0.296 nan 8.210 nan 0.000 0.408 42 A N 0.549 123.301 122.820 -0.113 0.000 1.902 42 A HA -0.138 4.183 4.320 0.001 0.000 0.217 42 A C 2.542 179.988 177.584 -0.230 0.000 1.181 42 A CA 1.764 53.690 52.037 -0.185 0.000 0.623 42 A CB -0.938 17.917 19.000 -0.242 0.000 0.818 42 A HN 0.254 nan 8.150 nan 0.000 0.443 43 V N -0.142 119.610 119.914 -0.270 0.000 2.255 43 V HA -0.268 3.853 4.120 0.001 0.000 0.247 43 V C 2.551 178.566 176.094 -0.132 0.000 1.051 43 V CA 2.235 64.409 62.300 -0.211 0.000 1.018 43 V CB -0.950 30.780 31.823 -0.154 0.000 0.641 43 V HN 0.396 nan 8.190 nan 0.000 0.445 44 V N -0.223 119.639 119.914 -0.087 0.000 2.626 44 V HA -0.149 3.972 4.120 0.001 0.000 0.252 44 V C 2.526 178.555 176.094 -0.109 0.000 1.067 44 V CA 1.399 63.665 62.300 -0.057 0.000 1.081 44 V CB -0.913 30.900 31.823 -0.016 0.000 0.686 44 V HN 0.435 nan 8.190 nan 0.000 0.468 45 R N 0.894 121.303 120.500 -0.152 0.000 2.193 45 R HA -0.025 4.316 4.340 0.001 0.000 0.229 45 R C 1.057 177.072 176.300 -0.476 0.000 1.110 45 R CA 0.763 56.733 56.100 -0.216 0.000 0.988 45 R CB -0.412 29.798 30.300 -0.151 0.000 0.871 45 R HN 0.564 nan 8.270 nan 0.000 0.458 46 N N 0.188 118.628 118.700 -0.434 0.000 2.275 46 N HA 0.015 4.756 4.740 0.001 0.000 0.236 46 N C -0.674 174.623 175.510 -0.355 0.000 1.154 46 N CA -0.046 52.710 53.050 -0.490 0.000 0.866 46 N CB 0.434 38.790 38.487 -0.219 0.000 1.093 46 N HN 0.226 nan 8.380 nan 0.000 0.515 47 H N -0.862 118.192 119.070 -0.026 0.000 2.969 47 H HA -0.119 4.438 4.556 0.001 0.000 0.269 47 H C -0.437 174.875 175.328 -0.026 0.000 1.230 47 H CA 0.443 56.478 56.048 -0.023 0.000 1.123 47 H CB -1.736 28.014 29.762 -0.019 0.000 1.289 47 H HN 0.171 nan 8.280 nan 0.000 0.364 48 L N 1.028 122.268 121.223 0.028 0.000 2.344 48 L HA 0.407 4.748 4.340 0.001 0.000 0.272 48 L C 1.266 178.148 176.870 0.021 0.000 1.035 48 L CA -0.355 54.496 54.840 0.017 0.000 0.807 48 L CB 1.615 43.671 42.059 -0.005 0.000 1.237 48 L HN 0.257 nan 8.230 nan 0.000 0.442 49 S N 0.296 116.010 115.700 0.025 0.000 2.580 49 S HA 0.418 4.888 4.470 0.001 0.000 0.274 49 S C -0.162 174.459 174.600 0.035 0.000 1.329 49 S CA -0.605 57.614 58.200 0.032 0.000 1.036 49 S CB 1.239 64.459 63.200 0.032 0.000 0.919 49 S HN 0.693 nan 8.310 nan 0.000 0.515 50 C N 2.479 121.810 119.300 0.051 0.000 2.642 50 C HA 0.737 5.198 4.460 0.001 0.000 0.344 50 C C -0.247 174.800 174.990 0.094 0.000 1.110 50 C CA -0.385 58.676 59.018 0.072 0.000 1.298 50 C CB 0.967 28.754 27.740 0.079 0.000 1.827 50 C HN 1.048 nan 8.230 nan 0.000 0.467 51 S N 4.330 120.093 115.700 0.103 0.000 2.472 51 S HA 0.769 5.240 4.470 0.001 0.000 0.303 51 S C -0.980 173.708 174.600 0.147 0.000 1.099 51 S CA -0.502 57.783 58.200 0.143 0.000 1.077 51 S CB 1.207 64.523 63.200 0.193 0.000 1.031 51 S HN 0.865 nan 8.310 nan 0.000 0.487 52 L N 6.306 127.623 121.223 0.156 0.000 2.272 52 L HA 0.626 4.967 4.340 0.001 0.000 0.289 52 L C -1.000 175.965 176.870 0.158 0.000 1.032 52 L CA -0.240 54.689 54.840 0.147 0.000 0.810 52 L CB 0.805 42.946 42.059 0.137 0.000 1.205 52 L HN 0.678 nan 8.230 nan 0.000 0.422 53 I N 6.057 126.712 120.570 0.142 0.000 2.304 53 I HA 0.711 4.882 4.170 0.001 0.000 0.291 53 I C 0.149 176.320 176.117 0.090 0.000 1.018 53 I CA -0.158 61.230 61.300 0.146 0.000 1.260 53 I CB 0.886 38.974 38.000 0.147 0.000 1.390 53 I HN 0.850 nan 8.210 nan 0.000 0.475 54 A N 6.769 129.637 122.820 0.080 0.000 2.566 54 A HA 0.764 5.085 4.320 0.001 0.000 0.290 54 A C -1.150 176.450 177.584 0.028 0.000 1.071 54 A CA -0.860 51.202 52.037 0.043 0.000 0.658 54 A CB 1.685 20.715 19.000 0.051 0.000 1.285 54 A HN 0.640 nan 8.150 nan 0.000 0.427 55 R N -0.464 120.038 120.500 0.004 0.000 2.740 55 R HA 0.703 5.044 4.340 0.001 0.000 0.282 55 R C -0.668 175.630 176.300 -0.003 0.000 0.969 55 R CA -0.644 55.453 56.100 -0.006 0.000 0.918 55 R CB 2.154 32.436 30.300 -0.030 0.000 1.175 55 R HN 0.997 nan 8.270 nan 0.000 0.464 56 V N -1.365 118.554 119.914 0.008 0.000 3.126 56 V HA 0.820 4.940 4.120 0.001 0.000 0.314 56 V C 0.290 176.392 176.094 0.014 0.000 1.138 56 V CA -0.921 61.393 62.300 0.022 0.000 1.034 56 V CB 1.666 33.523 31.823 0.056 0.000 1.075 56 V HN 0.802 nan 8.190 nan 0.000 0.442 57 G N 0.035 108.858 108.800 0.038 0.000 2.572 57 G HA2 0.208 4.169 3.960 0.001 0.000 0.261 57 G HA3 0.208 4.169 3.960 0.001 0.000 0.261 57 G C 0.032 174.962 174.900 0.051 0.000 1.197 57 G CA -0.489 44.640 45.100 0.048 0.000 0.870 57 G HN 1.057 nan 8.290 nan 0.000 0.548 58 N N 0.673 119.397 118.700 0.041 0.000 3.245 58 N HA 0.107 4.848 4.740 0.001 0.000 0.296 58 N C -0.972 174.555 175.510 0.027 0.000 1.254 58 N CA -0.388 52.679 53.050 0.029 0.000 1.190 58 N CB -0.111 38.387 38.487 0.019 0.000 1.460 58 N HN 0.568 nan 8.380 nan 0.000 0.538 59 D N -1.059 119.360 120.400 0.031 0.000 2.626 59 D HA 0.153 4.794 4.640 0.001 0.000 0.278 59 D C 0.747 177.034 176.300 -0.022 0.000 1.211 59 D CA -0.586 53.411 54.000 -0.006 0.000 0.903 59 D CB 0.543 41.345 40.800 0.004 0.000 1.408 59 D HN -0.193 nan 8.370 nan 0.000 0.454 60 E N 0.120 120.249 120.200 -0.117 0.000 2.070 60 E HA -0.146 4.205 4.350 0.001 0.000 0.197 60 E C 1.746 178.369 176.600 0.039 0.000 1.004 60 E CA 1.357 57.693 56.400 -0.107 0.000 0.805 60 E CB -0.362 29.193 29.700 -0.241 0.000 0.744 60 E HN 0.585 nan 8.360 nan 0.000 0.451 61 F N 0.234 120.221 119.950 0.062 0.000 2.234 61 F HA -0.095 4.432 4.527 0.001 0.000 0.299 61 F C 2.488 178.317 175.800 0.047 0.000 1.087 61 F CA 0.437 58.472 58.000 0.057 0.000 1.340 61 F CB -0.264 38.791 39.000 0.092 0.000 1.031 61 F HN 0.133 nan 8.300 nan 0.000 0.500 62 G N 0.494 109.432 108.800 0.229 0.000 2.404 62 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 62 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 62 G C 1.572 176.539 174.900 0.112 0.000 1.174 62 G CA 0.426 45.611 45.100 0.143 0.000 0.780 62 G HN 0.236 nan 8.290 nan 0.000 0.537 63 K N 0.293 120.751 120.400 0.096 0.000 2.063 63 K HA -0.118 4.202 4.320 0.001 0.000 0.208 63 K C 2.238 178.899 176.600 0.102 0.000 1.048 63 K CA 1.209 57.544 56.287 0.079 0.000 0.928 63 K CB -0.345 32.189 32.500 0.057 0.000 0.713 63 K HN 0.365 nan 8.250 nan 0.000 0.442 64 N N 0.932 119.710 118.700 0.130 0.000 2.061 64 N HA -0.196 4.545 4.740 0.001 0.000 0.193 64 N C 1.841 177.429 175.510 0.131 0.000 1.030 64 N CA 1.164 54.294 53.050 0.133 0.000 0.856 64 N CB -0.035 38.549 38.487 0.161 0.000 1.023 64 N HN 0.103 nan 8.380 nan 0.000 0.424 65 I N 0.479 121.121 120.570 0.120 0.000 2.252 65 I HA -0.245 3.926 4.170 0.001 0.000 0.245 65 I C 1.991 178.199 176.117 0.152 0.000 1.102 65 I CA 0.903 62.277 61.300 0.123 0.000 1.385 65 I CB -0.163 37.895 38.000 0.097 0.000 1.064 65 I HN 0.228 nan 8.210 nan 0.000 0.414 66 I N 0.512 121.154 120.570 0.119 0.000 2.202 66 I HA -0.266 3.904 4.170 0.001 0.000 0.242 66 I C 2.447 178.625 176.117 0.103 0.000 1.091 66 I CA 1.499 62.859 61.300 0.100 0.000 1.368 66 I CB -0.359 37.685 38.000 0.072 0.000 1.058 66 I HN 0.219 nan 8.210 nan 0.000 0.410 67 E N -0.050 120.214 120.200 0.108 0.000 2.077 67 E HA -0.278 4.073 4.350 0.001 0.000 0.193 67 E C 2.102 178.770 176.600 0.114 0.000 0.989 67 E CA 1.526 57.984 56.400 0.096 0.000 0.800 67 E CB -0.264 29.491 29.700 0.092 0.000 0.746 67 E HN 0.497 nan 8.360 nan 0.000 0.452 68 Y N 1.711 122.031 120.300 0.035 0.000 2.145 68 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 68 Y C 2.513 178.435 175.900 0.036 0.000 1.145 68 Y CA 1.838 59.957 58.100 0.032 0.000 1.148 68 Y CB -0.095 38.382 38.460 0.028 0.000 0.981 68 Y HN -0.087 nan 8.280 nan 0.000 0.507 69 S N 0.319 116.108 115.700 0.148 0.000 2.359 69 S HA -0.236 4.235 4.470 0.001 0.000 0.224 69 S C 2.029 176.623 174.600 -0.010 0.000 1.035 69 S CA 1.476 59.716 58.200 0.065 0.000 1.018 69 S CB -0.431 62.843 63.200 0.123 0.000 0.876 69 S HN 0.433 nan 8.310 nan 0.000 0.448 70 R N 1.126 121.633 120.500 0.012 0.000 2.080 70 R HA -0.122 4.219 4.340 0.001 0.000 0.236 70 R C 2.525 178.802 176.300 -0.039 0.000 1.137 70 R CA 1.416 57.517 56.100 0.002 0.000 0.943 70 R CB -0.606 29.707 30.300 0.021 0.000 0.846 70 R HN 0.400 nan 8.270 nan 0.000 0.431 71 A N 0.661 123.438 122.820 -0.072 0.000 1.927 71 A HA -0.205 4.116 4.320 0.001 0.000 0.220 71 A C 1.876 179.368 177.584 -0.155 0.000 1.185 71 A CA 1.504 53.473 52.037 -0.113 0.000 0.639 71 A CB -0.354 18.556 19.000 -0.150 0.000 0.820 71 A HN 0.370 nan 8.150 nan 0.000 0.451 72 Q N -1.652 118.011 119.800 -0.228 0.000 2.403 72 Q HA 0.219 4.560 4.340 0.001 0.000 0.203 72 Q C 1.227 177.172 176.000 -0.091 0.000 0.932 72 Q CA 0.786 56.466 55.803 -0.205 0.000 0.945 72 Q CB -0.007 28.541 28.738 -0.318 0.000 1.045 72 Q HN 1.076 nan 8.270 nan 0.000 0.511 73 G N 0.977 109.744 108.800 -0.055 0.000 2.157 73 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 73 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 73 G C 0.221 175.127 174.900 0.009 0.000 0.979 73 G CA -0.075 45.017 45.100 -0.013 0.000 0.650 73 G HN 0.354 nan 8.290 nan 0.000 0.529 74 I N 1.519 122.096 120.570 0.012 0.000 2.588 74 I HA 0.142 4.313 4.170 0.001 0.000 0.283 74 I C 0.609 176.763 176.117 0.063 0.000 1.119 74 I CA -0.393 60.936 61.300 0.048 0.000 1.419 74 I CB 0.658 38.698 38.000 0.068 0.000 1.394 74 I HN 0.089 nan 8.210 nan 0.000 0.562 75 D N 5.297 125.747 120.400 0.084 0.000 2.382 75 D HA -0.021 4.619 4.640 0.001 0.000 0.259 75 D C 0.875 177.249 176.300 0.123 0.000 1.224 75 D CA 0.052 54.114 54.000 0.104 0.000 0.894 75 D CB 0.998 41.877 40.800 0.131 0.000 1.127 75 D HN 0.686 nan 8.370 nan 0.000 0.487 76 T N -0.437 114.180 114.554 0.104 0.000 3.134 76 T HA 0.004 4.355 4.350 0.001 0.000 0.260 76 T C 1.703 176.457 174.700 0.090 0.000 1.027 76 T CA 0.295 62.454 62.100 0.099 0.000 0.913 76 T CB -0.191 68.721 68.868 0.073 0.000 1.046 76 T HN 0.261 nan 8.240 nan 0.000 0.553 77 S N 1.580 117.348 115.700 0.113 0.000 2.402 77 S HA -0.230 4.240 4.470 0.001 0.000 0.233 77 S C 1.252 175.800 174.600 -0.088 0.000 1.030 77 S CA 1.236 59.465 58.200 0.047 0.000 1.003 77 S CB -0.727 62.541 63.200 0.113 0.000 0.813 77 S HN 0.735 nan 8.310 nan 0.000 0.477 78 H N 0.012 119.068 119.070 -0.024 0.000 2.528 78 H HA 0.510 5.067 4.556 0.001 0.000 0.282 78 H C -0.463 174.871 175.328 0.011 0.000 1.097 78 H CA -0.541 55.488 56.048 -0.032 0.000 1.121 78 H CB 0.082 29.830 29.762 -0.024 0.000 1.590 78 H HN 0.388 nan 8.280 nan 0.000 0.553 79 I N 1.809 122.430 120.570 0.085 0.000 2.291 79 I HA 0.092 4.263 4.170 0.001 0.000 0.292 79 I C 0.252 176.378 176.117 0.016 0.000 1.064 79 I CA -0.282 61.054 61.300 0.061 0.000 1.269 79 I CB 0.561 38.605 38.000 0.072 0.000 1.418 79 I HN 0.059 nan 8.210 nan 0.000 0.485 80 K N 6.402 126.805 120.400 0.005 0.000 2.172 80 K HA 0.393 4.713 4.320 0.001 0.000 0.276 80 K C -0.772 175.825 176.600 -0.006 0.000 1.013 80 K CA -0.553 55.723 56.287 -0.018 0.000 0.913 80 K CB 1.936 34.419 32.500 -0.027 0.000 1.055 80 K HN 0.387 nan 8.250 nan 0.000 0.461 81 V N 4.079 123.989 119.914 -0.008 0.000 2.455 81 V HA 0.144 4.265 4.120 0.001 0.000 0.273 81 V C -0.984 175.106 176.094 -0.007 0.000 1.045 81 V CA -0.094 62.206 62.300 0.000 0.000 0.976 81 V CB 1.120 32.945 31.823 0.004 0.000 0.993 81 V HN 0.844 nan 8.190 nan 0.000 0.475 82 D N 4.563 124.959 120.400 -0.007 0.000 2.441 82 D HA 0.308 4.949 4.640 0.001 0.000 0.231 82 D C 0.687 176.985 176.300 -0.004 0.000 1.073 82 D CA -0.193 53.799 54.000 -0.013 0.000 0.850 82 D CB 1.254 42.037 40.800 -0.028 0.000 1.062 82 D HN 0.651 nan 8.370 nan 0.000 0.524 83 N N 1.746 120.447 118.700 0.001 0.000 2.520 83 N HA -0.103 4.638 4.740 0.001 0.000 0.185 83 N C 0.953 176.473 175.510 0.017 0.000 1.068 83 N CA 0.650 53.706 53.050 0.011 0.000 0.911 83 N CB 0.387 38.879 38.487 0.008 0.000 0.961 83 N HN 0.397 nan 8.380 nan 0.000 0.446 84 E N -0.688 119.517 120.200 0.008 0.000 2.427 84 E HA 0.101 4.452 4.350 0.001 0.000 0.196 84 E C 0.254 176.871 176.600 0.028 0.000 1.028 84 E CA 0.331 56.739 56.400 0.014 0.000 0.864 84 E CB 0.359 30.059 29.700 0.001 0.000 0.813 84 E HN 0.082 nan 8.360 nan 0.000 0.514 85 S N -1.098 114.611 115.700 0.016 0.000 2.790 85 S HA 0.546 5.017 4.470 0.001 0.000 0.292 85 S C -1.471 173.158 174.600 0.049 0.000 1.197 85 S CA -0.909 57.306 58.200 0.024 0.000 0.851 85 S CB 0.463 63.588 63.200 -0.124 0.000 1.217 85 S HN 0.056 nan 8.310 nan 0.000 0.526 86 F N 0.460 120.443 119.950 0.055 0.000 2.483 86 F HA 0.746 5.274 4.527 0.002 0.000 0.329 86 F C 0.209 176.072 175.800 0.105 0.000 1.064 86 F CA -0.720 57.327 58.000 0.079 0.000 0.986 86 F CB 0.117 39.174 39.000 0.095 0.000 1.218 86 F HN 0.293 nan 8.300 nan 0.000 0.484 87 T N 1.940 116.662 114.554 0.279 0.000 2.779 87 T HA 0.401 4.752 4.350 0.001 0.000 0.296 87 T C 0.597 175.542 174.700 0.408 0.000 0.938 87 T CA 0.014 62.255 62.100 0.234 0.000 1.119 87 T CB 0.431 69.475 68.868 0.294 0.000 0.891 87 T HN 1.017 nan 8.240 nan 0.000 0.526 88 G N 2.880 111.810 108.800 0.216 0.000 2.491 88 G HA2 0.498 4.459 3.960 0.001 0.000 0.238 88 G HA3 0.498 4.459 3.960 0.001 0.000 0.238 88 G C -0.074 175.021 174.900 0.324 0.000 1.277 88 G CA -0.503 44.795 45.100 0.331 0.000 0.851 88 G HN 0.895 nan 8.290 nan 0.000 0.573 89 I N -0.501 120.307 120.570 0.396 0.000 3.174 89 I HA 0.926 5.097 4.170 0.001 0.000 0.313 89 I C -1.070 175.300 176.117 0.421 0.000 1.155 89 I CA -1.718 59.737 61.300 0.259 0.000 0.977 89 I CB 2.648 40.732 38.000 0.140 0.000 1.248 89 I HN 0.679 nan 8.210 nan 0.000 0.453 90 Y N 0.257 120.574 120.300 0.029 0.000 2.638 90 Y HA 0.758 5.309 4.550 0.001 0.000 0.335 90 Y C -2.226 173.577 175.900 -0.161 0.000 1.155 90 Y CA -1.317 56.828 58.100 0.075 0.000 1.046 90 Y CB 1.206 39.711 38.460 0.075 0.000 1.303 90 Y HN 0.471 nan 8.280 nan 0.000 0.460 91 F N 2.150 122.207 119.950 0.178 0.000 2.480 91 F HA 0.658 5.186 4.527 0.002 0.000 0.329 91 F C -0.332 175.570 175.800 0.169 0.000 1.091 91 F CA -1.038 57.032 58.000 0.115 0.000 0.972 91 F CB 1.857 40.899 39.000 0.071 0.000 1.150 91 F HN 0.345 nan 8.300 nan 0.000 0.467 92 I N 2.389 123.157 120.570 0.331 0.000 2.330 92 I HA 0.251 4.422 4.170 0.001 0.000 0.289 92 I C -0.463 175.830 176.117 0.294 0.000 1.001 92 I CA -0.651 60.812 61.300 0.273 0.000 1.193 92 I CB 1.528 39.644 38.000 0.193 0.000 1.345 92 I HN 0.561 nan 8.210 nan 0.000 0.461 93 Q N 7.350 127.297 119.800 0.244 0.000 2.294 93 Q HA 0.382 4.723 4.340 0.001 0.000 0.257 93 Q C -0.871 175.230 176.000 0.169 0.000 0.955 93 Q CA -0.524 55.406 55.803 0.213 0.000 0.936 93 Q CB 0.926 29.785 28.738 0.202 0.000 1.188 93 Q HN 0.563 nan 8.270 nan 0.000 0.420 94 R N 2.294 122.882 120.500 0.148 0.000 2.514 94 R HA 0.438 4.779 4.340 0.001 0.000 0.301 94 R C 0.396 176.771 176.300 0.125 0.000 0.962 94 R CA -0.038 56.130 56.100 0.114 0.000 0.882 94 R CB 1.525 31.872 30.300 0.079 0.000 1.143 94 R HN 1.015 nan 8.270 nan 0.000 0.452 95 G N 1.386 110.249 108.800 0.105 0.000 2.168 95 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 95 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 95 G C -0.567 174.428 174.900 0.160 0.000 0.997 95 G CA 0.771 45.932 45.100 0.102 0.000 0.708 95 G HN 0.633 nan 8.290 nan 0.000 0.520 96 Y N -0.301 120.030 120.300 0.052 0.000 2.358 96 Y HA 0.534 5.085 4.550 0.001 0.000 0.324 96 Y C -2.369 173.567 175.900 0.059 0.000 1.123 96 Y CA -1.583 56.552 58.100 0.058 0.000 1.067 96 Y CB 2.194 40.699 38.460 0.075 0.000 1.230 96 Y HN -0.041 nan 8.280 nan 0.000 0.429 97 P HA 0.153 nan 4.420 nan 0.000 0.255 97 P C -0.515 176.574 177.300 -0.351 0.000 1.248 97 P CA 0.679 63.219 63.100 -0.933 0.000 0.807 97 P CB 0.617 31.857 31.700 -0.767 0.000 1.150 98 I N 1.609 122.082 120.570 -0.161 0.000 2.382 98 I HA 0.364 4.535 4.170 0.001 0.000 0.286 98 I C -2.626 173.481 176.117 -0.018 0.000 1.002 98 I CA -3.593 57.664 61.300 -0.071 0.000 1.135 98 I CB 1.201 39.177 38.000 -0.040 0.000 1.288 98 I HN -0.280 nan 8.210 nan 0.000 0.448 99 P HA 0.198 nan 4.420 nan 0.000 0.267 99 P C 0.432 177.745 177.300 0.021 0.000 1.200 99 P CA -0.027 63.085 63.100 0.019 0.000 0.772 99 P CB 0.374 32.084 31.700 0.017 0.000 0.855 100 M N -2.020 117.597 119.600 0.029 0.000 2.811 100 M HA -0.269 4.211 4.480 0.001 0.000 0.183 100 M C -0.003 176.316 176.300 0.031 0.000 0.618 100 M CA 1.494 56.811 55.300 0.029 0.000 0.633 100 M CB -1.518 31.099 32.600 0.028 0.000 2.305 100 M HN 0.372 nan 8.290 nan 0.000 0.472 101 K N -0.134 120.285 120.400 0.033 0.000 2.352 101 K HA 0.819 5.139 4.320 0.001 0.000 0.240 101 K C -0.281 176.350 176.600 0.052 0.000 1.017 101 K CA -0.637 55.672 56.287 0.037 0.000 0.851 101 K CB 2.340 34.857 32.500 0.028 0.000 1.261 101 K HN 0.004 nan 8.250 nan 0.000 0.451 102 S N 0.537 116.273 115.700 0.060 0.000 2.599 102 S HA 0.446 4.916 4.470 0.001 0.000 0.287 102 S C -1.196 173.452 174.600 0.081 0.000 1.105 102 S CA -0.882 57.366 58.200 0.081 0.000 0.899 102 S CB 2.186 65.439 63.200 0.088 0.000 1.100 102 S HN 0.426 nan 8.310 nan 0.000 0.482 103 E N 0.959 121.219 120.200 0.099 0.000 2.317 103 E HA 0.533 4.883 4.350 0.001 0.000 0.270 103 E C -1.351 175.299 176.600 0.084 0.000 0.885 103 E CA -0.682 55.767 56.400 0.082 0.000 0.760 103 E CB 1.855 31.609 29.700 0.089 0.000 1.227 103 E HN 0.371 nan 8.360 nan 0.000 0.434 104 L N 1.787 123.009 121.223 -0.001 0.000 2.329 104 L HA 0.580 4.921 4.340 0.001 0.000 0.279 104 L C -0.572 176.169 176.870 -0.215 0.000 1.014 104 L CA -1.163 53.612 54.840 -0.108 0.000 0.814 104 L CB 1.713 43.551 42.059 -0.368 0.000 1.257 104 L HN 0.245 nan 8.230 nan 0.000 0.424 105 V N 3.860 123.750 119.914 -0.039 0.000 2.350 105 V HA 0.425 4.545 4.120 0.001 0.000 0.285 105 V C -0.891 175.307 176.094 0.174 0.000 1.014 105 V CA -0.208 62.129 62.300 0.062 0.000 0.831 105 V CB 1.022 32.984 31.823 0.232 0.000 1.000 105 V HN 0.466 nan 8.190 nan 0.000 0.433 106 Y N 5.815 126.258 120.300 0.239 0.000 2.299 106 Y HA 0.497 5.048 4.550 0.001 0.000 0.326 106 Y C -0.362 175.611 175.900 0.122 0.000 1.164 106 Y CA -0.372 57.873 58.100 0.243 0.000 1.234 106 Y CB 1.157 39.672 38.460 0.092 0.000 1.219 106 Y HN 0.623 nan 8.280 nan 0.000 0.497 107 Y N 3.145 123.695 120.300 0.417 0.000 2.748 107 Y HA 0.340 4.890 4.550 0.001 0.000 0.359 107 Y C 0.623 176.771 175.900 0.413 0.000 1.030 107 Y CA -0.572 57.723 58.100 0.325 0.000 1.169 107 Y CB 0.629 39.248 38.460 0.265 0.000 1.127 107 Y HN 0.632 nan 8.280 nan 0.000 0.644 108 R N -0.173 120.581 120.500 0.424 0.000 2.504 108 R HA 0.182 4.523 4.340 0.001 0.000 0.341 108 R C -0.244 176.181 176.300 0.209 0.000 0.905 108 R CA -0.555 55.752 56.100 0.346 0.000 1.133 108 R CB 0.199 30.591 30.300 0.154 0.000 1.704 108 R HN 0.140 nan 8.270 nan 0.000 0.503 109 K N 1.755 122.290 120.400 0.225 0.000 2.436 109 K HA 0.108 4.429 4.320 0.001 0.000 0.282 109 K C 0.435 177.144 176.600 0.182 0.000 1.044 109 K CA 1.529 57.889 56.287 0.122 0.000 1.028 109 K CB 0.297 32.847 32.500 0.084 0.000 0.919 109 K HN 0.457 nan 8.250 nan 0.000 0.474 110 G N 2.759 111.574 108.800 0.026 0.000 2.148 110 G HA2 -0.327 3.634 3.960 0.001 0.000 0.254 110 G HA3 -0.327 3.634 3.960 0.001 0.000 0.254 110 G C 0.104 174.875 174.900 -0.215 0.000 0.981 110 G CA 0.534 45.628 45.100 -0.009 0.000 0.670 110 G HN 0.873 nan 8.290 nan 0.000 0.528 111 S N -0.453 114.972 115.700 -0.458 0.000 2.587 111 S HA 0.605 5.075 4.470 0.001 0.000 0.260 111 S C 1.942 176.222 174.600 -0.532 0.000 1.353 111 S CA 0.580 58.178 58.200 -1.005 0.000 0.995 111 S CB 1.356 64.168 63.200 -0.645 0.000 0.912 111 S HN 1.759 nan 8.310 nan 0.000 0.568 112 A N 1.991 124.514 122.820 -0.494 0.000 1.908 112 A HA 0.085 4.406 4.320 0.001 0.000 0.218 112 A C 2.300 179.786 177.584 -0.163 0.000 1.181 112 A CA 1.845 53.742 52.037 -0.233 0.000 0.627 112 A CB -1.929 16.981 19.000 -0.149 0.000 0.818 112 A HN 1.246 nan 8.150 nan 0.000 0.445 113 G N -0.087 108.617 108.800 -0.159 0.000 2.450 113 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 113 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 113 G C 1.828 176.658 174.900 -0.116 0.000 1.130 113 G CA 1.711 46.749 45.100 -0.104 0.000 0.760 113 G HN 0.976 nan 8.290 nan 0.000 0.557 114 S N -0.252 115.358 115.700 -0.150 0.000 2.555 114 S HA 0.091 4.562 4.470 0.001 0.000 0.230 114 S C 1.957 176.489 174.600 -0.114 0.000 0.978 114 S CA 0.405 58.521 58.200 -0.141 0.000 0.934 114 S CB -0.080 63.028 63.200 -0.153 0.000 0.766 114 S HN 0.439 nan 8.310 nan 0.000 0.533 115 R N -0.011 120.427 120.500 -0.104 0.000 2.334 115 R HA 0.355 4.696 4.340 0.001 0.000 0.216 115 R C 0.005 176.269 176.300 -0.059 0.000 0.905 115 R CA -0.375 55.678 56.100 -0.078 0.000 1.064 115 R CB -0.184 30.070 30.300 -0.076 0.000 1.046 115 R HN 0.352 nan 8.270 nan 0.000 0.508 116 L N 1.804 122.991 121.223 -0.060 0.000 2.653 116 L HA -0.106 4.235 4.340 0.001 0.000 0.288 116 L C 0.011 176.855 176.870 -0.043 0.000 1.243 116 L CA 0.888 55.701 54.840 -0.044 0.000 0.906 116 L CB 0.387 42.416 42.059 -0.050 0.000 1.154 116 L HN 0.174 nan 8.230 nan 0.000 0.498 117 S N 3.214 118.899 115.700 -0.026 0.000 2.625 117 S HA 0.651 5.122 4.470 0.001 0.000 0.271 117 S C -2.284 172.311 174.600 -0.008 0.000 1.161 117 S CA -0.829 57.357 58.200 -0.023 0.000 0.820 117 S CB 1.547 64.734 63.200 -0.022 0.000 1.137 117 S HN 0.390 nan 8.310 nan 0.000 0.470 118 P HA -0.214 nan 4.420 nan 0.000 0.217 118 P C 1.373 178.684 177.300 0.019 0.000 1.151 118 P CA 2.041 65.146 63.100 0.008 0.000 0.849 118 P CB -0.182 31.523 31.700 0.009 0.000 0.787 119 E N -0.605 119.602 120.200 0.013 0.000 2.265 119 E HA -0.197 4.154 4.350 0.001 0.000 0.196 119 E C 0.747 177.362 176.600 0.025 0.000 0.996 119 E CA 1.108 57.518 56.400 0.016 0.000 0.832 119 E CB -0.844 28.860 29.700 0.007 0.000 0.756 119 E HN 0.264 nan 8.360 nan 0.000 0.491 120 D N 0.818 121.235 120.400 0.028 0.000 2.363 120 D HA 0.027 4.668 4.640 0.001 0.000 0.226 120 D C 0.209 176.565 176.300 0.094 0.000 1.020 120 D CA 0.424 54.453 54.000 0.049 0.000 0.892 120 D CB 0.248 41.072 40.800 0.040 0.000 0.900 120 D HN 0.242 nan 8.370 nan 0.000 0.531 121 I N 1.773 122.391 120.570 0.081 0.000 2.371 121 I HA 0.111 4.282 4.170 0.001 0.000 0.282 121 I C 0.311 176.491 176.117 0.105 0.000 1.031 121 I CA -0.723 60.639 61.300 0.102 0.000 1.180 121 I CB 0.337 38.378 38.000 0.068 0.000 1.336 121 I HN -0.160 nan 8.210 nan 0.000 0.467 122 N N 5.591 124.379 118.700 0.147 0.000 2.472 122 N HA 0.118 4.859 4.740 0.001 0.000 0.277 122 N C 0.862 176.453 175.510 0.136 0.000 1.081 122 N CA -0.149 52.983 53.050 0.137 0.000 0.973 122 N CB 1.695 40.279 38.487 0.162 0.000 1.105 122 N HN 0.481 nan 8.380 nan 0.000 0.470 123 E N 2.770 123.028 120.200 0.096 0.000 2.051 123 E HA -0.179 4.171 4.350 0.001 0.000 0.192 123 E C 0.910 177.558 176.600 0.079 0.000 0.991 123 E CA 1.086 57.532 56.400 0.077 0.000 0.799 123 E CB 0.030 29.766 29.700 0.059 0.000 0.748 123 E HN 0.616 nan 8.360 nan 0.000 0.449 124 N N 0.609 119.365 118.700 0.092 0.000 2.166 124 N HA -0.178 4.562 4.740 0.001 0.000 0.186 124 N C 1.649 177.231 175.510 0.121 0.000 1.019 124 N CA 0.978 54.082 53.050 0.091 0.000 0.856 124 N CB -0.437 38.104 38.487 0.090 0.000 0.993 124 N HN 0.298 nan 8.380 nan 0.000 0.426 125 Y N 1.467 121.775 120.300 0.015 0.000 2.163 125 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 125 Y C 2.238 178.115 175.900 -0.037 0.000 1.136 125 Y CA 1.076 59.166 58.100 -0.017 0.000 1.147 125 Y CB -0.031 38.409 38.460 -0.034 0.000 0.987 125 Y HN -0.207 nan 8.280 nan 0.000 0.509 126 V N 0.623 120.509 119.914 -0.046 0.000 2.358 126 V HA -0.273 3.848 4.120 0.001 0.000 0.246 126 V C 2.254 178.281 176.094 -0.111 0.000 1.047 126 V CA 2.096 64.320 62.300 -0.127 0.000 1.035 126 V CB -0.563 31.251 31.823 -0.016 0.000 0.658 126 V HN 0.339 nan 8.190 nan 0.000 0.452 127 R N 0.244 120.716 120.500 -0.047 0.000 2.120 127 R HA -0.141 4.200 4.340 0.001 0.000 0.234 127 R C 2.165 178.433 176.300 -0.054 0.000 1.123 127 R CA 1.374 57.455 56.100 -0.033 0.000 0.975 127 R CB -0.417 29.883 30.300 -0.000 0.000 0.866 127 R HN 0.423 nan 8.270 nan 0.000 0.446 128 N N 0.884 119.540 118.700 -0.074 0.000 2.519 128 N HA -0.083 4.658 4.740 0.001 0.000 0.186 128 N C -0.153 175.283 175.510 -0.124 0.000 1.062 128 N CA 0.711 53.712 53.050 -0.082 0.000 0.910 128 N CB 0.104 38.548 38.487 -0.071 0.000 0.958 128 N HN 0.195 nan 8.380 nan 0.000 0.445 129 S N -1.369 114.234 115.700 -0.163 0.000 2.722 129 S HA 0.432 4.903 4.470 0.001 0.000 0.292 129 S C 1.082 175.630 174.600 -0.088 0.000 1.135 129 S CA -0.778 57.330 58.200 -0.152 0.000 1.003 129 S CB 2.019 65.092 63.200 -0.213 0.000 1.067 129 S HN 0.094 nan 8.310 nan 0.000 0.546 130 R N -0.600 119.863 120.500 -0.062 0.000 2.100 130 R HA 0.410 4.751 4.340 0.001 0.000 0.220 130 R C 0.132 176.416 176.300 -0.027 0.000 1.091 130 R CA 0.602 56.681 56.100 -0.036 0.000 0.986 130 R CB -0.171 30.115 30.300 -0.023 0.000 0.888 130 R HN 0.655 nan 8.270 nan 0.000 0.444 131 L N -0.322 120.889 121.223 -0.021 0.000 2.518 131 L HA 0.457 4.797 4.340 0.001 0.000 0.257 131 L C -1.719 175.144 176.870 -0.011 0.000 0.980 131 L CA -0.942 53.891 54.840 -0.013 0.000 0.837 131 L CB 2.456 44.542 42.059 0.046 0.000 1.410 131 L HN -0.301 nan 8.230 nan 0.000 0.410 132 V N 2.471 122.355 119.914 -0.051 0.000 2.487 132 V HA 0.444 4.565 4.120 0.001 0.000 0.298 132 V C -1.078 175.029 176.094 0.022 0.000 1.028 132 V CA -0.488 61.808 62.300 -0.008 0.000 0.860 132 V CB 1.500 33.322 31.823 -0.003 0.000 0.991 132 V HN 0.804 nan 8.190 nan 0.000 0.427 133 H N 2.894 121.954 119.070 -0.017 0.000 2.492 133 H HA 0.839 5.396 4.556 0.001 0.000 0.345 133 H C -0.301 175.001 175.328 -0.043 0.000 1.136 133 H CA 0.254 56.229 56.048 -0.121 0.000 1.202 133 H CB 1.997 31.427 29.762 -0.554 0.000 1.524 133 H HN 0.707 nan 8.280 nan 0.000 0.506 134 S N 1.649 116.895 115.700 -0.757 0.000 2.800 134 S HA 0.663 5.134 4.470 0.001 0.000 0.293 134 S C -1.278 172.889 174.600 -0.721 0.000 1.209 134 S CA -0.047 57.736 58.200 -0.695 0.000 0.884 134 S CB 0.810 63.791 63.200 -0.366 0.000 1.244 134 S HN 1.030 nan 8.310 nan 0.000 0.540 135 T N -1.933 112.397 114.554 -0.373 0.000 2.816 135 T HA 0.584 4.935 4.350 0.001 0.000 0.299 135 T C 1.080 175.721 174.700 -0.098 0.000 1.230 135 T CA 0.002 61.985 62.100 -0.195 0.000 1.007 135 T CB 0.834 69.641 68.868 -0.101 0.000 1.289 135 T HN 0.891 nan 8.240 nan 0.000 0.508 136 G N 0.051 108.855 108.800 0.007 0.000 2.498 136 G HA2 0.005 3.966 3.960 0.001 0.000 0.219 136 G HA3 0.005 3.966 3.960 0.001 0.000 0.219 136 G C 1.216 176.178 174.900 0.104 0.000 1.119 136 G CA 0.609 45.790 45.100 0.134 0.000 0.766 136 G HN 0.770 nan 8.290 nan 0.000 0.552 137 I N 0.777 121.341 120.570 -0.009 0.000 2.202 137 I HA -0.153 4.018 4.170 0.001 0.000 0.242 137 I C 2.918 178.913 176.117 -0.202 0.000 1.091 137 I CA 1.460 62.687 61.300 -0.122 0.000 1.368 137 I CB -0.454 37.482 38.000 -0.108 0.000 1.058 137 I HN 0.048 nan 8.210 nan 0.000 0.410 138 T N 1.374 115.831 114.554 -0.162 0.000 2.833 138 T HA -0.078 4.273 4.350 0.001 0.000 0.269 138 T C 1.873 176.458 174.700 -0.192 0.000 1.054 138 T CA 1.084 63.077 62.100 -0.178 0.000 1.135 138 T CB -0.256 68.512 68.868 -0.166 0.000 0.869 138 T HN 0.252 nan 8.240 nan 0.000 0.466 139 L N 0.463 121.595 121.223 -0.151 0.000 2.275 139 L HA 0.050 4.391 4.340 0.001 0.000 0.215 139 L C 2.806 179.522 176.870 -0.257 0.000 1.119 139 L CA 0.831 55.614 54.840 -0.096 0.000 0.790 139 L CB -0.494 41.616 42.059 0.084 0.000 0.919 139 L HN 0.237 nan 8.230 nan 0.000 0.443 140 A N 0.455 122.930 122.820 -0.574 0.000 2.081 140 A HA 0.027 4.348 4.320 0.001 0.000 0.214 140 A C 2.143 179.322 177.584 -0.675 0.000 1.158 140 A CA 0.407 51.739 52.037 -1.175 0.000 0.724 140 A CB -0.327 17.607 19.000 -1.778 0.000 0.826 140 A HN 0.476 nan 8.150 nan 0.000 0.463 141 I N -2.454 117.853 120.570 -0.438 0.000 2.617 141 I HA 0.082 4.253 4.170 0.001 0.000 0.256 141 I C 0.684 176.653 176.117 -0.247 0.000 1.167 141 I CA 0.941 62.041 61.300 -0.333 0.000 1.469 141 I CB -0.234 37.607 38.000 -0.265 0.000 1.098 141 I HN 0.315 nan 8.210 nan 0.000 0.436 142 S N -0.848 114.722 115.700 -0.216 0.000 2.627 142 S HA 0.172 4.643 4.470 0.001 0.000 0.268 142 S C -0.108 174.419 174.600 -0.121 0.000 1.130 142 S CA -0.321 57.789 58.200 -0.150 0.000 0.819 142 S CB 1.656 64.785 63.200 -0.119 0.000 1.100 142 S HN 0.184 nan 8.310 nan 0.000 0.465 143 D N 1.069 121.421 120.400 -0.080 0.000 2.144 143 D HA -0.119 4.522 4.640 0.001 0.000 0.200 143 D C 1.796 178.065 176.300 -0.051 0.000 0.978 143 D CA 2.084 56.053 54.000 -0.051 0.000 0.833 143 D CB -0.087 40.695 40.800 -0.029 0.000 0.961 143 D HN 0.583 nan 8.370 nan 0.000 0.470 144 N N 0.590 119.257 118.700 -0.054 0.000 2.216 144 N HA -0.129 4.612 4.740 0.001 0.000 0.183 144 N C 1.889 177.363 175.510 -0.060 0.000 1.017 144 N CA 1.155 54.177 53.050 -0.047 0.000 0.861 144 N CB -0.430 38.032 38.487 -0.041 0.000 0.986 144 N HN 0.212 nan 8.380 nan 0.000 0.428 145 A N 2.000 124.771 122.820 -0.081 0.000 1.877 145 A HA -0.175 4.146 4.320 0.001 0.000 0.216 145 A C 2.276 179.794 177.584 -0.111 0.000 1.186 145 A CA 1.622 53.601 52.037 -0.098 0.000 0.620 145 A CB -0.697 18.230 19.000 -0.121 0.000 0.822 145 A HN 0.402 nan 8.150 nan 0.000 0.443 146 K N -0.463 119.872 120.400 -0.108 0.000 2.044 146 K HA -0.227 4.093 4.320 0.001 0.000 0.210 146 K C 1.801 178.349 176.600 -0.086 0.000 1.049 146 K CA 1.808 58.037 56.287 -0.097 0.000 0.927 146 K CB -0.159 32.309 32.500 -0.053 0.000 0.713 146 K HN 0.407 nan 8.250 nan 0.000 0.443 147 E N 0.098 120.264 120.200 -0.056 0.000 2.150 147 E HA -0.140 4.211 4.350 0.001 0.000 0.193 147 E C 1.935 178.509 176.600 -0.043 0.000 0.985 147 E CA 1.040 57.419 56.400 -0.035 0.000 0.814 147 E CB -0.192 29.498 29.700 -0.017 0.000 0.752 147 E HN 0.466 nan 8.360 nan 0.000 0.466 148 A N 0.982 123.768 122.820 -0.057 0.000 1.933 148 A HA -0.126 4.195 4.320 0.001 0.000 0.218 148 A C 2.575 180.106 177.584 -0.089 0.000 1.175 148 A CA 1.305 53.312 52.037 -0.051 0.000 0.628 148 A CB -0.487 18.485 19.000 -0.047 0.000 0.814 148 A HN 0.134 nan 8.150 nan 0.000 0.444 149 V N 0.154 119.967 119.914 -0.169 0.000 2.323 149 V HA -0.215 3.906 4.120 0.001 0.000 0.244 149 V C 2.398 178.265 176.094 -0.378 0.000 1.041 149 V CA 1.749 63.848 62.300 -0.335 0.000 1.025 149 V CB -0.680 30.856 31.823 -0.478 0.000 0.656 149 V HN 0.571 nan 8.190 nan 0.000 0.451 150 I N 0.238 120.672 120.570 -0.227 0.000 2.151 150 I HA -0.352 3.819 4.170 0.001 0.000 0.243 150 I C 2.585 178.727 176.117 0.042 0.000 1.080 150 I CA 2.209 63.480 61.300 -0.049 0.000 1.339 150 I CB -0.478 37.555 38.000 0.055 0.000 1.039 150 I HN 0.297 nan 8.210 nan 0.000 0.409 151 K N 1.252 121.665 120.400 0.022 0.000 2.025 151 K HA -0.172 4.149 4.320 0.001 0.000 0.207 151 K C 2.255 178.892 176.600 0.061 0.000 1.049 151 K CA 1.443 57.764 56.287 0.057 0.000 0.933 151 K CB -0.136 32.387 32.500 0.038 0.000 0.714 151 K HN 0.286 nan 8.250 nan 0.000 0.438 152 A N 0.767 123.610 122.820 0.039 0.000 1.908 152 A HA -0.153 4.168 4.320 0.001 0.000 0.218 152 A C 1.922 179.591 177.584 0.142 0.000 1.181 152 A CA 1.341 53.426 52.037 0.079 0.000 0.627 152 A CB -0.783 18.261 19.000 0.073 0.000 0.818 152 A HN 0.362 nan 8.150 nan 0.000 0.445 153 F N 0.063 119.866 119.950 -0.245 0.000 2.171 153 F HA -0.080 4.447 4.527 0.002 0.000 0.300 153 F C 2.335 177.908 175.800 -0.378 0.000 1.090 153 F CA 1.288 58.998 58.000 -0.484 0.000 1.293 153 F CB -0.883 37.518 39.000 -0.999 0.000 1.013 153 F HN 0.355 nan 8.300 nan 0.000 0.486 154 E N -0.018 120.233 120.200 0.084 0.000 2.110 154 E HA -0.187 4.164 4.350 0.001 0.000 0.193 154 E C 2.199 178.878 176.600 0.131 0.000 0.988 154 E CA 1.055 57.611 56.400 0.260 0.000 0.804 154 E CB -0.251 29.600 29.700 0.251 0.000 0.745 154 E HN 0.334 nan 8.360 nan 0.000 0.458 155 L N 0.192 121.461 121.223 0.076 0.000 2.341 155 L HA 0.102 4.443 4.340 0.001 0.000 0.214 155 L C 0.989 177.865 176.870 0.010 0.000 1.115 155 L CA -0.278 54.589 54.840 0.046 0.000 0.820 155 L CB -0.060 42.025 42.059 0.044 0.000 0.944 155 L HN 0.000 nan 8.230 nan 0.000 0.452 156 A N -0.001 122.806 122.820 -0.022 0.000 2.407 156 A HA 0.127 4.447 4.320 0.001 0.000 0.248 156 A C 1.154 178.703 177.584 -0.058 0.000 1.082 156 A CA -0.225 51.772 52.037 -0.066 0.000 0.785 156 A CB 0.426 19.342 19.000 -0.141 0.000 1.020 156 A HN 0.179 nan 8.150 nan 0.000 0.489 157 K N 0.411 120.779 120.400 -0.054 0.000 2.097 157 K HA -0.054 4.267 4.320 0.001 0.000 0.206 157 K C 0.573 177.145 176.600 -0.046 0.000 1.049 157 K CA 1.650 57.914 56.287 -0.037 0.000 0.933 157 K CB -0.145 32.336 32.500 -0.031 0.000 0.717 157 K HN 0.878 nan 8.250 nan 0.000 0.442 158 S N -0.567 115.086 115.700 -0.078 0.000 2.588 158 S HA 0.596 5.067 4.470 0.001 0.000 0.269 158 S C -1.280 173.206 174.600 -0.190 0.000 1.157 158 S CA -1.262 56.883 58.200 -0.093 0.000 0.824 158 S CB 2.334 65.521 63.200 -0.021 0.000 1.126 158 S HN 0.071 nan 8.310 nan 0.000 0.464 159 R N 0.364 120.711 120.500 -0.255 0.000 2.621 159 R HA 0.756 5.097 4.340 0.001 0.000 0.284 159 R C -1.157 174.993 176.300 -0.250 0.000 0.998 159 R CA -0.469 55.334 56.100 -0.495 0.000 0.895 159 R CB 2.235 31.940 30.300 -0.992 0.000 1.195 159 R HN 0.732 nan 8.270 nan 0.000 0.450 160 S N 2.247 117.866 115.700 -0.134 0.000 2.532 160 S HA 0.730 5.201 4.470 0.001 0.000 0.301 160 S C -1.593 173.073 174.600 0.110 0.000 1.083 160 S CA -0.609 57.636 58.200 0.075 0.000 1.025 160 S CB 1.020 64.388 63.200 0.280 0.000 1.056 160 S HN 0.336 nan 8.310 nan 0.000 0.494 161 L N 3.546 124.842 121.223 0.121 0.000 2.464 161 L HA 0.589 4.930 4.340 0.001 0.000 0.266 161 L C -1.437 175.478 176.870 0.075 0.000 0.965 161 L CA -0.407 54.474 54.840 0.068 0.000 0.833 161 L CB 2.044 44.192 42.059 0.149 0.000 1.296 161 L HN 0.737 nan 8.230 nan 0.000 0.405 162 D N 1.626 122.060 120.400 0.057 0.000 2.280 162 D HA 0.244 4.885 4.640 0.001 0.000 0.236 162 D C 1.068 177.388 176.300 0.033 0.000 1.082 162 D CA 0.310 54.362 54.000 0.087 0.000 0.834 162 D CB 1.876 42.775 40.800 0.166 0.000 1.100 162 D HN 0.760 nan 8.370 nan 0.000 0.486 163 T N 1.513 116.085 114.554 0.030 0.000 2.720 163 T HA -0.195 4.156 4.350 0.001 0.000 0.268 163 T C 1.002 175.743 174.700 0.068 0.000 1.037 163 T CA 0.339 62.464 62.100 0.041 0.000 1.144 163 T CB -0.299 68.593 68.868 0.039 0.000 0.864 163 T HN 0.530 nan 8.240 nan 0.000 0.444 164 N N 1.610 120.350 118.700 0.066 0.000 2.678 164 N HA -0.121 4.620 4.740 0.001 0.000 0.268 164 N C -0.888 174.701 175.510 0.131 0.000 1.010 164 N CA 0.315 53.414 53.050 0.081 0.000 0.784 164 N CB -1.624 36.903 38.487 0.067 0.000 0.905 164 N HN 0.678 nan 8.380 nan 0.000 0.552 165 I N 1.611 122.259 120.570 0.130 0.000 2.421 165 I HA 0.019 4.190 4.170 0.001 0.000 0.291 165 I C 0.795 177.033 176.117 0.201 0.000 1.089 165 I CA -0.006 61.409 61.300 0.192 0.000 1.354 165 I CB 0.437 38.471 38.000 0.058 0.000 1.413 165 I HN -0.152 nan 8.210 nan 0.000 0.513 166 R N 7.807 128.477 120.500 0.284 0.000 2.247 166 R HA 0.279 4.620 4.340 0.001 0.000 0.329 166 R C -2.003 174.480 176.300 0.305 0.000 1.014 166 R CA -1.810 54.422 56.100 0.220 0.000 0.907 166 R CB 1.026 31.410 30.300 0.139 0.000 1.146 166 R HN 0.318 nan 8.270 nan 0.000 0.499 167 P HA -0.152 nan 4.420 nan 0.000 0.217 167 P C 0.709 178.140 177.300 0.219 0.000 1.148 167 P CA 1.269 64.516 63.100 0.246 0.000 0.828 167 P CB 0.358 32.142 31.700 0.141 0.000 0.783 168 K N -0.857 119.644 120.400 0.169 0.000 2.280 168 K HA -0.031 4.290 4.320 0.001 0.000 0.202 168 K C 1.638 178.254 176.600 0.026 0.000 1.047 168 K CA 0.845 57.207 56.287 0.126 0.000 0.942 168 K CB -0.415 32.205 32.500 0.201 0.000 0.739 168 K HN 0.193 nan 8.250 nan 0.000 0.457 169 L N -1.094 120.088 121.223 -0.068 0.000 2.558 169 L HA 0.076 4.417 4.340 0.001 0.000 0.225 169 L C 0.044 176.646 176.870 -0.448 0.000 1.128 169 L CA -0.152 54.489 54.840 -0.331 0.000 0.868 169 L CB 0.018 41.767 42.059 -0.517 0.000 1.006 169 L HN 0.154 nan 8.230 nan 0.000 0.454 170 W N -0.877 120.400 121.300 -0.038 0.000 2.639 170 W HA 0.227 4.888 4.660 0.001 0.000 0.347 170 W C 1.643 178.151 176.519 -0.018 0.000 1.067 170 W CA -0.497 56.831 57.345 -0.029 0.000 1.218 170 W CB 1.422 30.870 29.460 -0.021 0.000 1.393 170 W HN -0.168 nan 8.180 nan 0.000 0.557 171 S N 0.015 115.867 115.700 0.254 0.000 2.402 171 S HA -0.004 4.466 4.470 0.001 0.000 0.229 171 S C 0.646 175.328 174.600 0.135 0.000 1.021 171 S CA 0.896 59.183 58.200 0.145 0.000 0.974 171 S CB -0.388 62.876 63.200 0.106 0.000 0.800 171 S HN 0.460 nan 8.310 nan 0.000 0.484 172 S N -0.811 114.985 115.700 0.160 0.000 2.596 172 S HA 0.617 5.088 4.470 0.001 0.000 0.270 172 S C 0.100 174.712 174.600 0.020 0.000 1.155 172 S CA -0.880 57.367 58.200 0.080 0.000 0.827 172 S CB 0.792 64.013 63.200 0.036 0.000 1.130 172 S HN -0.015 nan 8.310 nan 0.000 0.467 173 L N 1.265 122.468 121.223 -0.034 0.000 2.131 173 L HA 0.099 4.440 4.340 0.001 0.000 0.210 173 L C 2.676 179.435 176.870 -0.185 0.000 1.092 173 L CA 2.076 56.834 54.840 -0.137 0.000 0.759 173 L CB -1.446 40.564 42.059 -0.081 0.000 0.903 173 L HN 1.003 nan 8.230 nan 0.000 0.435 174 E N 0.103 120.238 120.200 -0.109 0.000 2.085 174 E HA -0.265 4.086 4.350 0.001 0.000 0.194 174 E C 2.197 178.709 176.600 -0.146 0.000 0.994 174 E CA 1.388 57.724 56.400 -0.106 0.000 0.801 174 E CB -0.048 29.619 29.700 -0.055 0.000 0.743 174 E HN 0.137 nan 8.360 nan 0.000 0.453 175 K N 0.290 120.619 120.400 -0.119 0.000 2.057 175 K HA 0.005 4.326 4.320 0.001 0.000 0.207 175 K C 1.873 178.209 176.600 -0.440 0.000 1.049 175 K CA 1.545 57.768 56.287 -0.106 0.000 0.931 175 K CB -0.836 31.730 32.500 0.110 0.000 0.714 175 K HN 0.179 nan 8.250 nan 0.000 0.440 176 A N 1.230 123.499 122.820 -0.919 0.000 1.865 176 A HA -0.251 4.070 4.320 0.001 0.000 0.217 176 A C 2.173 179.294 177.584 -0.771 0.000 1.191 176 A CA 2.237 53.239 52.037 -1.725 0.000 0.623 176 A CB -0.710 17.243 19.000 -1.744 0.000 0.826 176 A HN 0.475 nan 8.150 nan 0.000 0.444 177 K N -0.172 119.958 120.400 -0.450 0.000 2.032 177 K HA -0.217 4.104 4.320 0.001 0.000 0.209 177 K C 1.875 178.372 176.600 -0.171 0.000 1.048 177 K CA 1.861 58.006 56.287 -0.237 0.000 0.927 177 K CB -0.273 32.130 32.500 -0.161 0.000 0.712 177 K HN 0.600 nan 8.250 nan 0.000 0.441 178 E N -0.329 119.775 120.200 -0.160 0.000 2.110 178 E HA -0.125 4.226 4.350 0.001 0.000 0.193 178 E C 1.920 178.481 176.600 -0.066 0.000 0.988 178 E CA 1.746 58.093 56.400 -0.088 0.000 0.804 178 E CB 0.044 29.708 29.700 -0.062 0.000 0.745 178 E HN 0.419 nan 8.360 nan 0.000 0.458 179 T N 0.891 115.385 114.554 -0.100 0.000 2.770 179 T HA -0.049 4.302 4.350 0.001 0.000 0.263 179 T C 1.984 176.686 174.700 0.003 0.000 1.039 179 T CA 0.726 62.822 62.100 -0.007 0.000 1.142 179 T CB -0.092 68.841 68.868 0.109 0.000 0.868 179 T HN 0.065 nan 8.240 nan 0.000 0.435 180 I N 0.767 121.305 120.570 -0.054 0.000 2.202 180 I HA -0.082 4.089 4.170 0.001 0.000 0.242 180 I C 2.313 178.449 176.117 0.032 0.000 1.091 180 I CA 1.005 62.305 61.300 0.000 0.000 1.368 180 I CB -0.366 37.621 38.000 -0.021 0.000 1.058 180 I HN 0.157 nan 8.210 nan 0.000 0.410 181 L N -0.020 121.206 121.223 0.006 0.000 2.043 181 L HA -0.281 4.060 4.340 0.001 0.000 0.212 181 L C 2.779 179.669 176.870 0.034 0.000 1.075 181 L CA 1.771 56.627 54.840 0.027 0.000 0.752 181 L CB -0.603 41.453 42.059 -0.004 0.000 0.891 181 L HN 0.335 nan 8.230 nan 0.000 0.432 182 S N 0.066 115.779 115.700 0.021 0.000 2.370 182 S HA -0.182 4.289 4.470 0.001 0.000 0.226 182 S C 2.001 176.635 174.600 0.057 0.000 1.033 182 S CA 0.982 59.196 58.200 0.023 0.000 1.011 182 S CB -0.112 63.097 63.200 0.015 0.000 0.852 182 S HN 0.259 nan 8.310 nan 0.000 0.457 183 I N 1.473 122.109 120.570 0.110 0.000 2.226 183 I HA -0.133 4.038 4.170 0.001 0.000 0.245 183 I C 2.298 178.581 176.117 0.277 0.000 1.100 183 I CA 1.194 62.638 61.300 0.240 0.000 1.374 183 I CB -1.028 37.099 38.000 0.210 0.000 1.057 183 I HN 0.396 nan 8.210 nan 0.000 0.413 184 L N 0.290 121.620 121.223 0.179 0.000 2.056 184 L HA -0.210 4.131 4.340 0.001 0.000 0.207 184 L C 2.518 179.453 176.870 0.109 0.000 1.078 184 L CA 1.377 56.314 54.840 0.162 0.000 0.749 184 L CB -0.547 41.603 42.059 0.151 0.000 0.901 184 L HN 0.199 nan 8.230 nan 0.000 0.433 185 K N 0.083 120.518 120.400 0.059 0.000 2.097 185 K HA -0.191 4.129 4.320 0.001 0.000 0.205 185 K C 2.141 178.717 176.600 -0.040 0.000 1.050 185 K CA 1.035 57.327 56.287 0.009 0.000 0.938 185 K CB -0.063 32.432 32.500 -0.009 0.000 0.718 185 K HN 0.181 nan 8.250 nan 0.000 0.442 186 K N 0.118 120.462 120.400 -0.093 0.000 2.116 186 K HA -0.040 4.281 4.320 0.001 0.000 0.203 186 K C -0.153 176.205 176.600 -0.403 0.000 1.052 186 K CA 0.907 57.005 56.287 -0.315 0.000 0.952 186 K CB 0.282 32.460 32.500 -0.537 0.000 0.729 186 K HN 0.009 nan 8.250 nan 0.000 0.446 187 Y N 0.903 121.247 120.300 0.073 0.000 2.509 187 Y HA 0.215 4.765 4.550 0.001 0.000 0.341 187 Y C -0.319 175.599 175.900 0.030 0.000 1.038 187 Y CA -1.506 56.631 58.100 0.060 0.000 1.089 187 Y CB 1.239 39.762 38.460 0.104 0.000 1.241 187 Y HN -0.078 nan 8.280 nan 0.000 0.468 188 D N 2.166 122.674 120.400 0.180 0.000 2.382 188 D HA 0.221 4.862 4.640 0.001 0.000 0.245 188 D C -0.579 175.756 176.300 0.058 0.000 1.120 188 D CA 0.431 54.487 54.000 0.094 0.000 0.890 188 D CB 0.888 41.726 40.800 0.062 0.000 1.201 188 D HN 0.223 nan 8.370 nan 0.000 0.433 189 I N 2.174 122.767 120.570 0.038 0.000 2.411 189 I HA 0.077 4.248 4.170 0.001 0.000 0.284 189 I C 1.410 177.530 176.117 0.005 0.000 1.012 189 I CA -0.376 60.919 61.300 -0.010 0.000 1.119 189 I CB 1.494 39.505 38.000 0.018 0.000 1.261 189 I HN 0.500 nan 8.210 nan 0.000 0.448 190 E N 4.887 125.084 120.200 -0.005 0.000 2.047 190 E HA -0.052 4.298 4.350 0.001 0.000 0.191 190 E C -0.208 176.399 176.600 0.011 0.000 0.987 190 E CA 1.231 57.655 56.400 0.040 0.000 0.799 190 E CB 0.577 30.326 29.700 0.083 0.000 0.752 190 E HN 0.414 nan 8.360 nan 0.000 0.449 191 V N 2.022 121.946 119.914 0.017 0.000 2.443 191 V HA 0.272 4.393 4.120 0.001 0.000 0.293 191 V C -0.772 175.328 176.094 0.010 0.000 1.021 191 V CA -0.749 61.558 62.300 0.011 0.000 0.848 191 V CB 1.484 33.362 31.823 0.092 0.000 0.998 191 V HN 0.179 nan 8.190 nan 0.000 0.424 192 L N 6.847 128.046 121.223 -0.040 0.000 2.282 192 L HA 0.700 5.041 4.340 0.001 0.000 0.288 192 L C -0.651 176.163 176.870 -0.093 0.000 1.033 192 L CA 0.177 54.970 54.840 -0.078 0.000 0.807 192 L CB 1.211 43.155 42.059 -0.192 0.000 1.209 192 L HN 0.546 nan 8.230 nan 0.000 0.423 193 I N 5.281 125.827 120.570 -0.041 0.000 2.339 193 I HA 0.653 4.824 4.170 0.001 0.000 0.290 193 I C 0.382 176.485 176.117 -0.023 0.000 0.994 193 I CA 0.183 61.463 61.300 -0.035 0.000 1.191 193 I CB 1.594 39.612 38.000 0.029 0.000 1.343 193 I HN 0.721 nan 8.210 nan 0.000 0.458 194 T N 3.425 117.971 114.554 -0.014 0.000 2.637 194 T HA 0.667 5.018 4.350 0.001 0.000 0.303 194 T C -2.140 172.514 174.700 -0.076 0.000 1.288 194 T CA -0.456 61.645 62.100 0.001 0.000 1.040 194 T CB 1.279 70.162 68.868 0.025 0.000 1.644 194 T HN 0.731 nan 8.240 nan 0.000 0.480 195 D N -0.987 119.331 120.400 -0.136 0.000 2.665 195 D HA 0.459 5.100 4.640 0.001 0.000 0.287 195 D C -2.432 173.681 176.300 -0.312 0.000 1.266 195 D CA -1.150 52.589 54.000 -0.435 0.000 0.830 195 D CB 0.452 41.113 40.800 -0.232 0.000 1.356 195 D HN 0.212 nan 8.370 nan 0.000 0.437 196 P HA -0.124 nan 4.420 nan 0.000 0.215 196 P C 0.484 177.800 177.300 0.027 0.000 1.157 196 P CA 1.298 64.382 63.100 -0.028 0.000 0.874 196 P CB 0.091 31.779 31.700 -0.020 0.000 0.790 197 D N -0.633 119.762 120.400 -0.009 0.000 2.092 197 D HA -0.162 4.479 4.640 0.001 0.000 0.193 197 D C 1.568 177.884 176.300 0.027 0.000 0.994 197 D CA 1.313 55.320 54.000 0.011 0.000 0.828 197 D CB -0.883 39.920 40.800 0.006 0.000 0.963 197 D HN 0.149 nan 8.370 nan 0.000 0.450 198 D N -0.554 119.867 120.400 0.034 0.000 2.117 198 D HA -0.069 4.572 4.640 0.001 0.000 0.198 198 D C 1.984 178.342 176.300 0.097 0.000 0.982 198 D CA 1.044 55.076 54.000 0.053 0.000 0.828 198 D CB -0.548 40.288 40.800 0.059 0.000 0.967 198 D HN 0.151 nan 8.370 nan 0.000 0.464 199 T N 0.469 115.122 114.554 0.166 0.000 2.867 199 T HA -0.135 4.216 4.350 0.001 0.000 0.268 199 T C 1.776 176.533 174.700 0.094 0.000 1.057 199 T CA 1.104 63.336 62.100 0.220 0.000 1.136 199 T CB 0.019 69.134 68.868 0.411 0.000 0.874 199 T HN -0.018 nan 8.240 nan 0.000 0.466 200 K N 1.663 122.107 120.400 0.073 0.000 2.009 200 K HA -0.013 4.308 4.320 0.001 0.000 0.210 200 K C 1.935 178.537 176.600 0.004 0.000 1.049 200 K CA 1.434 57.739 56.287 0.031 0.000 0.929 200 K CB -0.814 31.702 32.500 0.028 0.000 0.714 200 K HN 0.350 nan 8.250 nan 0.000 0.440 201 I N 0.298 120.868 120.570 -0.000 0.000 2.163 201 I HA -0.290 3.880 4.170 0.001 0.000 0.243 201 I C 2.137 178.232 176.117 -0.037 0.000 1.085 201 I CA 1.287 62.568 61.300 -0.031 0.000 1.347 201 I CB -0.223 37.743 38.000 -0.055 0.000 1.044 201 I HN 0.104 nan 8.210 nan 0.000 0.408 202 L N -0.509 120.709 121.223 -0.008 0.000 2.131 202 L HA -0.055 4.286 4.340 0.001 0.000 0.206 202 L C 1.912 178.755 176.870 -0.044 0.000 1.087 202 L CA 1.023 55.858 54.840 -0.008 0.000 0.767 202 L CB -0.112 41.993 42.059 0.078 0.000 0.917 202 L HN 0.246 nan 8.230 nan 0.000 0.441 203 L N -1.925 119.259 121.223 -0.065 0.000 3.039 203 L HA 0.192 4.533 4.340 0.001 0.000 0.269 203 L C 0.202 177.019 176.870 -0.088 0.000 1.169 203 L CA -0.150 54.617 54.840 -0.122 0.000 0.986 203 L CB 0.359 42.270 42.059 -0.246 0.000 1.377 203 L HN 0.083 nan 8.230 nan 0.000 0.575 204 D N 1.510 121.878 120.400 -0.053 0.000 2.837 204 D HA -0.157 4.484 4.640 0.001 0.000 0.230 204 D C -0.319 175.959 176.300 -0.037 0.000 1.152 204 D CA 1.069 55.046 54.000 -0.038 0.000 0.736 204 D CB -0.651 40.125 40.800 -0.040 0.000 1.084 204 D HN 0.230 nan 8.370 nan 0.000 0.429 205 V N -4.096 115.795 119.914 -0.037 0.000 2.914 205 V HA 0.887 5.008 4.120 0.001 0.000 0.314 205 V C 1.088 177.202 176.094 0.032 0.000 1.084 205 V CA 0.261 62.546 62.300 -0.025 0.000 0.963 205 V CB 2.002 33.783 31.823 -0.070 0.000 1.025 205 V HN 0.116 nan 8.190 nan 0.000 0.432 206 T N -1.675 112.913 114.554 0.057 0.000 2.954 206 T HA 0.195 4.545 4.350 0.001 0.000 0.252 206 T C 0.496 175.299 174.700 0.172 0.000 0.983 206 T CA 0.759 62.942 62.100 0.139 0.000 0.941 206 T CB -0.256 68.679 68.868 0.111 0.000 1.141 206 T HN 0.858 nan 8.240 nan 0.000 0.500 207 D N 3.902 124.347 120.400 0.075 0.000 2.520 207 D HA 0.115 4.756 4.640 0.001 0.000 0.243 207 D C -1.434 174.863 176.300 -0.004 0.000 1.160 207 D CA -1.458 52.574 54.000 0.054 0.000 0.877 207 D CB 1.133 41.941 40.800 0.015 0.000 1.150 207 D HN 0.029 nan 8.370 nan 0.000 0.494 208 P HA -0.141 nan 4.420 nan 0.000 0.216 208 P C 0.652 177.840 177.300 -0.187 0.000 1.153 208 P CA 0.963 63.965 63.100 -0.162 0.000 0.858 208 P CB 0.207 32.014 31.700 0.179 0.000 0.789 209 D N -0.979 119.421 120.400 -0.000 0.000 2.144 209 D HA -0.157 4.484 4.640 0.001 0.000 0.200 209 D C 1.974 178.216 176.300 -0.098 0.000 0.978 209 D CA 1.087 55.091 54.000 0.008 0.000 0.833 209 D CB -0.516 40.340 40.800 0.093 0.000 0.961 209 D HN 0.176 nan 8.370 nan 0.000 0.470 210 E N 0.912 121.049 120.200 -0.105 0.000 2.072 210 E HA -0.035 4.315 4.350 0.001 0.000 0.190 210 E C 1.897 178.369 176.600 -0.213 0.000 0.982 210 E CA 1.268 57.590 56.400 -0.129 0.000 0.803 210 E CB -0.368 29.276 29.700 -0.093 0.000 0.755 210 E HN 0.117 nan 8.360 nan 0.000 0.453 211 A N 0.099 122.764 122.820 -0.260 0.000 1.873 211 A HA -0.247 4.074 4.320 0.001 0.000 0.218 211 A C 2.301 179.719 177.584 -0.277 0.000 1.193 211 A CA 1.900 53.733 52.037 -0.341 0.000 0.629 211 A CB -1.318 17.446 19.000 -0.395 0.000 0.826 211 A HN 0.525 nan 8.150 nan 0.000 0.447 212 Y N 0.535 120.532 120.300 -0.505 0.000 2.165 212 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 212 Y C 2.535 178.281 175.900 -0.258 0.000 1.155 212 Y CA 2.117 59.919 58.100 -0.496 0.000 1.164 212 Y CB -0.543 37.259 38.460 -1.097 0.000 0.978 212 Y HN 0.375 nan 8.280 nan 0.000 0.513 213 R N 0.518 120.818 120.500 -0.334 0.000 2.094 213 R HA -0.220 4.121 4.340 0.001 0.000 0.239 213 R C 2.248 178.364 176.300 -0.306 0.000 1.137 213 R CA 2.366 58.276 56.100 -0.316 0.000 0.943 213 R CB -0.210 29.986 30.300 -0.175 0.000 0.850 213 R HN 0.330 nan 8.270 nan 0.000 0.433 214 K N -0.789 119.435 120.400 -0.292 0.000 2.025 214 K HA -0.163 4.158 4.320 0.001 0.000 0.207 214 K C 2.182 178.630 176.600 -0.253 0.000 1.049 214 K CA 1.654 57.769 56.287 -0.288 0.000 0.933 214 K CB -0.337 31.955 32.500 -0.346 0.000 0.714 214 K HN 0.199 nan 8.250 nan 0.000 0.438 215 Y N 1.746 121.936 120.300 -0.183 0.000 2.165 215 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 215 Y C 2.351 178.137 175.900 -0.190 0.000 1.155 215 Y CA 1.125 59.141 58.100 -0.141 0.000 1.164 215 Y CB -0.413 37.998 38.460 -0.082 0.000 0.978 215 Y HN 0.019 nan 8.280 nan 0.000 0.513 216 K N 0.493 120.758 120.400 -0.225 0.000 2.103 216 K HA -0.236 4.085 4.320 0.001 0.000 0.207 216 K C 1.728 178.238 176.600 -0.150 0.000 1.048 216 K CA 1.787 57.891 56.287 -0.304 0.000 0.930 216 K CB -0.143 31.947 32.500 -0.684 0.000 0.716 216 K HN 0.393 nan 8.250 nan 0.000 0.444 217 E N 0.120 120.236 120.200 -0.141 0.000 2.338 217 E HA -0.129 4.221 4.350 0.001 0.000 0.197 217 E C 1.371 177.946 176.600 -0.042 0.000 1.007 217 E CA 0.564 56.911 56.400 -0.088 0.000 0.849 217 E CB 0.131 29.773 29.700 -0.097 0.000 0.774 217 E HN 0.244 nan 8.360 nan 0.000 0.506 218 L N -0.871 120.345 121.223 -0.011 0.000 2.592 218 L HA 0.177 4.518 4.340 0.001 0.000 0.227 218 L C 1.074 177.971 176.870 0.045 0.000 1.127 218 L CA 0.265 55.125 54.840 0.033 0.000 0.884 218 L CB 0.565 42.681 42.059 0.095 0.000 1.065 218 L HN 0.258 nan 8.230 nan 0.000 0.457 219 G N -0.270 108.545 108.800 0.025 0.000 2.132 219 G HA2 -0.227 3.734 3.960 0.001 0.000 0.234 219 G HA3 -0.227 3.734 3.960 0.001 0.000 0.234 219 G C 0.127 175.056 174.900 0.049 0.000 0.989 219 G CA -0.016 45.104 45.100 0.034 0.000 0.676 219 G HN 0.055 nan 8.290 nan 0.000 0.522 220 V N 1.177 121.123 119.914 0.053 0.000 2.439 220 V HA 0.251 4.371 4.120 0.001 0.000 0.271 220 V C 1.713 177.865 176.094 0.097 0.000 1.040 220 V CA 0.994 63.333 62.300 0.065 0.000 1.002 220 V CB 1.309 33.173 31.823 0.067 0.000 1.000 220 V HN 0.476 nan 8.190 nan 0.000 0.477 221 K N 4.473 124.933 120.400 0.100 0.000 1.980 221 K HA 0.021 4.342 4.320 0.001 0.000 0.208 221 K C 0.641 177.356 176.600 0.193 0.000 1.043 221 K CA 1.071 57.440 56.287 0.138 0.000 0.938 221 K CB 0.250 32.819 32.500 0.116 0.000 0.724 221 K HN 0.478 nan 8.250 nan 0.000 0.438 222 V N 2.187 122.158 119.914 0.095 0.000 2.448 222 V HA 0.362 4.482 4.120 0.001 0.000 0.295 222 V C -1.436 174.686 176.094 0.047 0.000 1.025 222 V CA -0.939 61.391 62.300 0.050 0.000 0.859 222 V CB 1.469 33.205 31.823 -0.145 0.000 0.988 222 V HN 0.224 nan 8.190 nan 0.000 0.431 223 L N 7.418 128.690 121.223 0.081 0.000 2.272 223 L HA 0.625 4.966 4.340 0.001 0.000 0.289 223 L C -0.843 176.013 176.870 -0.023 0.000 1.032 223 L CA -0.209 54.661 54.840 0.051 0.000 0.810 223 L CB 1.479 43.636 42.059 0.164 0.000 1.205 223 L HN 0.725 nan 8.230 nan 0.000 0.422 224 L N 6.360 127.489 121.223 -0.157 0.000 2.262 224 L HA 0.389 4.730 4.340 0.001 0.000 0.288 224 L C -1.619 175.266 176.870 0.025 0.000 1.035 224 L CA 0.015 54.701 54.840 -0.256 0.000 0.820 224 L CB 0.666 42.339 42.059 -0.643 0.000 1.204 224 L HN 0.637 nan 8.230 nan 0.000 0.424 225 Y N 5.181 125.467 120.300 -0.025 0.000 2.464 225 Y HA 0.418 4.969 4.550 0.001 0.000 0.326 225 Y C -0.128 175.805 175.900 0.055 0.000 0.969 225 Y CA -0.757 57.381 58.100 0.063 0.000 1.270 225 Y CB 0.737 39.315 38.460 0.196 0.000 1.103 225 Y HN 0.533 nan 8.280 nan 0.000 0.491 226 K N 6.369 126.685 120.400 -0.140 0.000 2.249 226 K HA 0.308 4.629 4.320 0.001 0.000 0.280 226 K C -0.219 176.297 176.600 -0.142 0.000 1.033 226 K CA -0.203 56.022 56.287 -0.103 0.000 0.946 226 K CB 1.126 33.575 32.500 -0.085 0.000 1.005 226 K HN 0.761 nan 8.250 nan 0.000 0.469 227 L N 2.354 123.557 121.223 -0.034 0.000 3.168 227 L HA 0.175 4.516 4.340 0.001 0.000 0.277 227 L C 1.060 177.939 176.870 0.015 0.000 1.245 227 L CA -0.298 54.538 54.840 -0.007 0.000 1.035 227 L CB 0.182 42.296 42.059 0.091 0.000 1.399 227 L HN 1.103 nan 8.230 nan 0.000 0.580 228 G N 1.727 110.530 108.800 0.004 0.000 2.629 228 G HA2 -0.453 3.507 3.960 0.001 0.000 0.313 228 G HA3 -0.453 3.507 3.960 0.001 0.000 0.313 228 G C 1.023 175.946 174.900 0.038 0.000 1.217 228 G CA 0.823 45.934 45.100 0.018 0.000 0.994 228 G HN 0.482 nan 8.290 nan 0.000 0.549 229 S N 0.395 116.121 115.700 0.043 0.000 2.603 229 S HA 0.116 4.587 4.470 0.001 0.000 0.229 229 S C 1.616 176.254 174.600 0.064 0.000 0.972 229 S CA 1.691 59.924 58.200 0.054 0.000 0.935 229 S CB 0.130 63.359 63.200 0.049 0.000 0.769 229 S HN 0.579 nan 8.310 nan 0.000 0.536 230 K N 1.193 121.640 120.400 0.078 0.000 2.374 230 K HA 0.350 4.671 4.320 0.001 0.000 0.196 230 K C 1.367 178.072 176.600 0.174 0.000 1.023 230 K CA 0.595 56.961 56.287 0.131 0.000 1.103 230 K CB -0.005 32.577 32.500 0.137 0.000 0.848 230 K HN 0.541 nan 8.250 nan 0.000 0.528 231 G N 0.998 109.842 108.800 0.075 0.000 2.466 231 G HA2 0.026 3.987 3.960 0.001 0.000 0.218 231 G HA3 0.026 3.987 3.960 0.001 0.000 0.218 231 G C -1.175 173.732 174.900 0.013 0.000 1.237 231 G CA -0.429 44.656 45.100 -0.026 0.000 0.954 231 G HN 0.481 nan 8.290 nan 0.000 0.580 232 A N -1.207 121.579 122.820 -0.058 0.000 2.606 232 A HA 0.837 5.157 4.320 0.001 0.000 0.293 232 A C -0.911 176.721 177.584 0.079 0.000 1.082 232 A CA -0.160 51.899 52.037 0.037 0.000 0.685 232 A CB 1.263 20.256 19.000 -0.013 0.000 1.284 232 A HN 1.514 nan 8.150 nan 0.000 0.408 233 I N 0.754 121.427 120.570 0.172 0.000 2.509 233 I HA 0.638 4.809 4.170 0.001 0.000 0.293 233 I C 0.353 176.480 176.117 0.017 0.000 1.020 233 I CA -0.603 60.764 61.300 0.111 0.000 1.088 233 I CB 2.140 40.233 38.000 0.155 0.000 1.267 233 I HN 0.780 nan 8.210 nan 0.000 0.430 234 A N 5.856 128.625 122.820 -0.085 0.000 2.330 234 A HA 0.807 5.128 4.320 0.001 0.000 0.327 234 A C -1.540 175.902 177.584 -0.238 0.000 1.155 234 A CA -0.313 51.684 52.037 -0.066 0.000 0.803 234 A CB 0.629 19.712 19.000 0.140 0.000 1.208 234 A HN 0.621 nan 8.150 nan 0.000 0.477 235 Y N 0.682 120.845 120.300 -0.228 0.000 2.409 235 Y HA 0.648 5.199 4.550 0.001 0.000 0.343 235 Y C 0.174 175.851 175.900 -0.371 0.000 0.973 235 Y CA -0.455 57.343 58.100 -0.504 0.000 1.064 235 Y CB 2.457 40.137 38.460 -1.300 0.000 1.207 235 Y HN 0.685 nan 8.280 nan 0.000 0.452 236 K N 3.060 123.425 120.400 -0.057 0.000 2.588 236 K HA 0.288 4.608 4.320 0.001 0.000 0.250 236 K C -1.151 175.550 176.600 0.169 0.000 0.972 236 K CA -0.363 55.987 56.287 0.104 0.000 0.821 236 K CB 1.141 33.723 32.500 0.136 0.000 1.249 236 K HN 0.813 nan 8.250 nan 0.000 0.442 237 D N 1.733 122.305 120.400 0.287 0.000 3.996 237 D HA -0.306 4.334 4.640 0.001 0.000 0.140 237 D C 0.109 176.566 176.300 0.262 0.000 0.829 237 D CA 2.346 56.492 54.000 0.244 0.000 1.111 237 D CB -0.658 40.236 40.800 0.157 0.000 0.516 237 D HN 0.860 nan 8.370 nan 0.000 0.517 238 N N 0.469 119.272 118.700 0.172 0.000 2.401 238 N HA 0.376 5.117 4.740 0.001 0.000 0.264 238 N C -0.743 174.831 175.510 0.107 0.000 1.238 238 N CA -0.244 52.902 53.050 0.160 0.000 0.889 238 N CB 0.715 39.276 38.487 0.122 0.000 1.196 238 N HN 0.185 nan 8.380 nan 0.000 0.511 239 V N 0.379 120.342 119.914 0.082 0.000 2.483 239 V HA 0.394 4.515 4.120 0.001 0.000 0.295 239 V C -0.097 175.963 176.094 -0.057 0.000 1.035 239 V CA -0.797 61.519 62.300 0.026 0.000 0.896 239 V CB 1.868 33.712 31.823 0.035 0.000 0.986 239 V HN 0.267 nan 8.190 nan 0.000 0.447 240 K N 3.339 123.668 120.400 -0.118 0.000 2.502 240 K HA 0.767 5.087 4.320 0.001 0.000 0.254 240 K C -0.903 175.582 176.600 -0.192 0.000 0.947 240 K CA -0.450 55.634 56.287 -0.339 0.000 0.834 240 K CB 1.687 33.973 32.500 -0.357 0.000 1.112 240 K HN 0.825 nan 8.250 nan 0.000 0.427 241 A N 4.641 127.354 122.820 -0.179 0.000 2.318 241 A HA 0.607 4.928 4.320 0.001 0.000 0.324 241 A C -1.529 176.058 177.584 0.004 0.000 1.170 241 A CA -0.668 51.346 52.037 -0.039 0.000 0.810 241 A CB 0.356 19.362 19.000 0.011 0.000 1.198 241 A HN 0.728 nan 8.150 nan 0.000 0.484 242 F N 2.312 122.215 119.950 -0.077 0.000 2.520 242 F HA 0.707 5.235 4.527 0.001 0.000 0.322 242 F C -0.306 175.482 175.800 -0.021 0.000 1.103 242 F CA -0.525 57.443 58.000 -0.053 0.000 0.926 242 F CB 1.613 40.580 39.000 -0.054 0.000 1.154 242 F HN 0.538 nan 8.300 nan 0.000 0.453 243 K N 4.753 124.529 120.400 -1.041 0.000 2.443 243 K HA 0.263 4.584 4.320 0.001 0.000 0.252 243 K C -1.511 174.388 176.600 -1.169 0.000 0.933 243 K CA -0.786 54.970 56.287 -0.885 0.000 0.792 243 K CB 1.453 33.743 32.500 -0.350 0.000 1.185 243 K HN 0.720 nan 8.250 nan 0.000 0.425 244 D N 2.257 122.149 120.400 -0.848 0.000 2.357 244 D HA 0.244 4.885 4.640 0.001 0.000 0.242 244 D C -0.411 175.698 176.300 -0.319 0.000 1.153 244 D CA 0.094 53.835 54.000 -0.432 0.000 0.918 244 D CB 1.244 41.961 40.800 -0.139 0.000 1.181 244 D HN 0.623 nan 8.370 nan 0.000 0.435 245 A N 2.037 124.775 122.820 -0.136 0.000 2.406 245 A HA 0.295 4.615 4.320 0.001 0.000 0.243 245 A C -0.735 176.814 177.584 -0.058 0.000 1.082 245 A CA 0.019 52.044 52.037 -0.021 0.000 0.786 245 A CB -0.005 19.025 19.000 0.051 0.000 1.029 245 A HN 0.568 nan 8.150 nan 0.000 0.495 246 Y N -0.020 120.356 120.300 0.127 0.000 2.334 246 Y HA 0.402 4.953 4.550 0.001 0.000 0.328 246 Y C 0.635 176.633 175.900 0.164 0.000 1.130 246 Y CA -0.195 58.012 58.100 0.178 0.000 1.163 246 Y CB 1.290 39.990 38.460 0.400 0.000 1.207 246 Y HN 0.646 nan 8.280 nan 0.000 0.471 247 K N 3.231 123.798 120.400 0.279 0.000 2.315 247 K HA 0.402 4.722 4.320 0.001 0.000 0.291 247 K C -1.181 175.573 176.600 0.256 0.000 1.074 247 K CA -0.155 56.250 56.287 0.198 0.000 0.936 247 K CB -0.284 32.282 32.500 0.109 0.000 1.049 247 K HN 0.513 nan 8.250 nan 0.000 0.471 248 V N 1.634 121.675 119.914 0.212 0.000 3.078 248 V HA 0.706 4.827 4.120 0.001 0.000 0.311 248 V C -2.520 173.635 176.094 0.102 0.000 1.138 248 V CA -2.319 60.087 62.300 0.177 0.000 1.007 248 V CB 1.432 33.348 31.823 0.155 0.000 1.045 248 V HN 0.641 nan 8.190 nan 0.000 0.432 249 P HA 0.319 nan 4.420 nan 0.000 0.276 249 P C -0.554 176.765 177.300 0.032 0.000 1.243 249 P CA -0.005 63.121 63.100 0.043 0.000 0.768 249 P CB 1.209 32.926 31.700 0.028 0.000 0.856 250 V N 3.753 123.685 119.914 0.030 0.000 2.385 250 V HA 0.052 4.173 4.120 0.001 0.000 0.269 250 V C 1.663 177.763 176.094 0.010 0.000 1.043 250 V CA 0.149 62.463 62.300 0.023 0.000 0.906 250 V CB 0.771 32.613 31.823 0.031 0.000 0.995 250 V HN 0.593 nan 8.190 nan 0.000 0.467 251 E N 3.473 123.673 120.200 0.000 0.000 2.075 251 E HA 0.007 4.357 4.350 0.001 0.000 0.190 251 E C 0.254 176.854 176.600 0.000 0.000 0.969 251 E CA 0.807 57.202 56.400 -0.009 0.000 0.815 251 E CB 0.370 30.057 29.700 -0.022 0.000 0.776 251 E HN 0.756 nan 8.360 nan 0.000 0.457 252 D N -1.515 118.885 120.400 0.001 0.000 2.548 252 D HA 0.114 4.755 4.640 0.001 0.000 0.214 252 D C -2.463 173.844 176.300 0.011 0.000 1.345 252 D CA -1.348 52.659 54.000 0.012 0.000 0.945 252 D CB 1.776 42.576 40.800 0.001 0.000 1.499 252 D HN -0.112 nan 8.370 nan 0.000 0.579 253 P HA 0.076 nan 4.420 nan 0.000 0.249 253 P C 0.113 177.431 177.300 0.029 0.000 1.229 253 P CA 0.004 63.118 63.100 0.023 0.000 0.788 253 P CB 0.008 31.725 31.700 0.029 0.000 1.072 254 T N 0.773 115.351 114.554 0.040 0.000 2.871 254 T HA 0.307 4.658 4.350 0.001 0.000 0.296 254 T C 1.512 176.240 174.700 0.048 0.000 0.998 254 T CA 1.419 63.555 62.100 0.059 0.000 1.162 254 T CB -0.154 68.775 68.868 0.101 0.000 0.947 254 T HN 0.353 nan 8.240 nan 0.000 0.536 255 G N 2.165 110.997 108.800 0.054 0.000 2.199 255 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 255 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 255 G C 1.200 176.121 174.900 0.036 0.000 0.982 255 G CA 0.315 45.446 45.100 0.052 0.000 0.632 255 G HN 1.024 nan 8.290 nan 0.000 0.529 256 A N 0.423 123.258 122.820 0.025 0.000 1.908 256 A HA 0.269 4.590 4.320 0.001 0.000 0.218 256 A C 2.837 180.431 177.584 0.017 0.000 1.181 256 A CA 2.450 54.494 52.037 0.011 0.000 0.627 256 A CB -1.092 17.914 19.000 0.010 0.000 0.818 256 A HN 1.652 nan 8.150 nan 0.000 0.445 257 G N -0.192 108.627 108.800 0.032 0.000 2.422 257 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 257 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 257 G C 1.111 176.054 174.900 0.072 0.000 1.146 257 G CA 1.227 46.352 45.100 0.042 0.000 0.769 257 G HN 0.514 nan 8.290 nan 0.000 0.547 258 D N 1.147 121.602 120.400 0.091 0.000 2.123 258 D HA -0.005 4.636 4.640 0.001 0.000 0.200 258 D C 2.833 179.176 176.300 0.071 0.000 0.976 258 D CA 1.095 55.182 54.000 0.145 0.000 0.831 258 D CB -0.504 40.391 40.800 0.160 0.000 0.974 258 D HN 0.309 nan 8.370 nan 0.000 0.469 259 A N 1.443 124.276 122.820 0.021 0.000 1.883 259 A HA -0.200 4.121 4.320 0.001 0.000 0.217 259 A C 2.230 179.784 177.584 -0.050 0.000 1.186 259 A CA 1.836 53.852 52.037 -0.035 0.000 0.624 259 A CB -0.702 18.272 19.000 -0.043 0.000 0.822 259 A HN 0.233 nan 8.150 nan 0.000 0.444 260 M N -0.385 119.206 119.600 -0.016 0.000 2.086 260 M HA -0.118 4.363 4.480 0.001 0.000 0.261 260 M C 2.276 178.600 176.300 0.040 0.000 1.067 260 M CA 1.897 57.202 55.300 0.008 0.000 1.116 260 M CB -0.266 32.338 32.600 0.008 0.000 1.348 260 M HN 0.396 nan 8.290 nan 0.000 0.407 261 A N 0.069 122.920 122.820 0.052 0.000 1.877 261 A HA -0.041 4.280 4.320 0.001 0.000 0.216 261 A C 2.302 179.846 177.584 -0.067 0.000 1.186 261 A CA 1.874 53.987 52.037 0.127 0.000 0.620 261 A CB -1.699 17.474 19.000 0.287 0.000 0.822 261 A HN 0.659 nan 8.150 nan 0.000 0.443 262 G N -1.509 106.980 108.800 -0.518 0.000 2.403 262 G HA2 -0.064 3.897 3.960 0.001 0.000 0.216 262 G HA3 -0.064 3.897 3.960 0.001 0.000 0.216 262 G C 1.552 176.106 174.900 -0.576 0.000 1.154 262 G CA 1.560 45.859 45.100 -1.334 0.000 0.784 262 G HN 0.426 nan 8.290 nan 0.000 0.538 263 T N 0.732 115.123 114.554 -0.271 0.000 2.674 263 T HA -0.125 4.225 4.350 0.001 0.000 0.265 263 T C 1.915 176.601 174.700 -0.023 0.000 1.039 263 T CA 1.178 63.206 62.100 -0.121 0.000 1.150 263 T CB -0.339 68.498 68.868 -0.052 0.000 0.864 263 T HN 0.236 nan 8.240 nan 0.000 0.427 264 F N 1.679 121.579 119.950 -0.084 0.000 2.069 264 F HA -0.178 4.350 4.527 0.001 0.000 0.298 264 F C 2.339 178.155 175.800 0.027 0.000 1.113 264 F CA 1.177 59.174 58.000 -0.005 0.000 1.214 264 F CB -0.523 38.481 39.000 0.006 0.000 0.978 264 F HN -0.107 nan 8.300 nan 0.000 0.474 265 V N 0.292 120.366 119.914 0.267 0.000 2.332 265 V HA -0.326 3.795 4.120 0.001 0.000 0.248 265 V C 2.573 178.721 176.094 0.091 0.000 1.055 265 V CA 2.108 64.552 62.300 0.240 0.000 1.038 265 V CB -1.162 30.849 31.823 0.313 0.000 0.651 265 V HN 0.599 nan 8.190 nan 0.000 0.450 266 S N -0.378 115.292 115.700 -0.050 0.000 2.406 266 S HA -0.047 4.424 4.470 0.001 0.000 0.228 266 S C 1.915 176.472 174.600 -0.071 0.000 1.020 266 S CA 1.196 59.353 58.200 -0.072 0.000 0.965 266 S CB -0.442 62.670 63.200 -0.146 0.000 0.798 266 S HN 0.515 nan 8.310 nan 0.000 0.488 267 L N -0.699 120.471 121.223 -0.089 0.000 2.095 267 L HA 0.086 4.427 4.340 0.001 0.000 0.204 267 L C 2.588 179.369 176.870 -0.149 0.000 1.080 267 L CA 1.361 56.129 54.840 -0.119 0.000 0.759 267 L CB -0.694 41.302 42.059 -0.104 0.000 0.914 267 L HN 0.272 nan 8.230 nan 0.000 0.439 268 Y N 0.775 120.905 120.300 -0.284 0.000 2.151 268 Y HA -0.304 4.247 4.550 0.001 0.000 0.284 268 Y C 2.385 178.205 175.900 -0.133 0.000 1.166 268 Y CA 1.577 59.522 58.100 -0.257 0.000 1.163 268 Y CB -0.204 38.086 38.460 -0.283 0.000 0.974 268 Y HN 0.011 nan 8.280 nan 0.000 0.511 269 L N 0.362 121.536 121.223 -0.081 0.000 2.131 269 L HA -0.243 4.098 4.340 0.001 0.000 0.210 269 L C 2.263 179.032 176.870 -0.169 0.000 1.092 269 L CA 1.887 56.666 54.840 -0.103 0.000 0.759 269 L CB -0.411 41.651 42.059 0.004 0.000 0.903 269 L HN 0.469 nan 8.230 nan 0.000 0.435 270 Q N -1.300 118.400 119.800 -0.166 0.000 2.247 270 Q HA 0.175 4.516 4.340 0.001 0.000 0.205 270 Q C 1.066 176.938 176.000 -0.214 0.000 0.896 270 Q CA 0.580 56.287 55.803 -0.160 0.000 0.950 270 Q CB 0.533 29.203 28.738 -0.112 0.000 1.054 270 Q HN 0.370 nan 8.270 nan 0.000 0.482 271 G N 0.922 109.545 108.800 -0.294 0.000 2.195 271 G HA2 -0.195 3.765 3.960 0.001 0.000 0.224 271 G HA3 -0.195 3.765 3.960 0.001 0.000 0.224 271 G C -0.049 174.661 174.900 -0.315 0.000 0.990 271 G CA -0.346 44.575 45.100 -0.299 0.000 0.639 271 G HN 0.156 nan 8.290 nan 0.000 0.514 272 K N 1.987 122.181 120.400 -0.342 0.000 2.355 272 K HA 0.361 4.682 4.320 0.001 0.000 0.270 272 K C 0.695 177.159 176.600 -0.227 0.000 1.003 272 K CA 0.308 56.370 56.287 -0.374 0.000 0.957 272 K CB 0.736 32.966 32.500 -0.450 0.000 0.939 272 K HN 0.659 nan 8.250 nan 0.000 0.482 273 D N 0.279 120.594 120.400 -0.141 0.000 2.384 273 D HA -0.024 4.617 4.640 0.001 0.000 0.244 273 D C 1.397 177.721 176.300 0.040 0.000 1.251 273 D CA -0.309 53.682 54.000 -0.014 0.000 0.961 273 D CB 0.284 41.090 40.800 0.010 0.000 1.116 273 D HN 0.539 nan 8.370 nan 0.000 0.484 274 I N -3.421 117.209 120.570 0.100 0.000 2.546 274 I HA -0.093 4.077 4.170 0.001 0.000 0.255 274 I C 1.934 178.135 176.117 0.139 0.000 1.163 274 I CA 0.889 62.254 61.300 0.110 0.000 1.457 274 I CB -0.359 37.778 38.000 0.227 0.000 1.092 274 I HN 0.477 nan 8.210 nan 0.000 0.434 275 E N 1.158 121.431 120.200 0.121 0.000 2.028 275 E HA -0.285 4.065 4.350 0.001 0.000 0.191 275 E C 2.241 178.925 176.600 0.139 0.000 0.988 275 E CA 1.533 58.004 56.400 0.120 0.000 0.799 275 E CB -0.404 29.355 29.700 0.097 0.000 0.755 275 E HN 0.656 nan 8.360 nan 0.000 0.447 276 Y N 1.350 121.653 120.300 0.005 0.000 2.114 276 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 276 Y C 2.604 178.470 175.900 -0.057 0.000 1.165 276 Y CA 2.285 60.377 58.100 -0.015 0.000 1.148 276 Y CB -0.245 38.157 38.460 -0.098 0.000 0.972 276 Y HN 0.037 nan 8.280 nan 0.000 0.504 277 S N 0.304 116.057 115.700 0.088 0.000 2.368 277 S HA -0.200 4.271 4.470 0.001 0.000 0.225 277 S C 1.847 176.503 174.600 0.094 0.000 1.030 277 S CA 1.349 59.457 58.200 -0.154 0.000 0.999 277 S CB -0.723 62.005 63.200 -0.788 0.000 0.844 277 S HN 0.483 nan 8.310 nan 0.000 0.459 278 L N 1.828 123.211 121.223 0.266 0.000 2.046 278 L HA -0.031 4.310 4.340 0.001 0.000 0.208 278 L C 2.284 179.253 176.870 0.165 0.000 1.077 278 L CA 1.952 57.008 54.840 0.360 0.000 0.747 278 L CB -0.887 41.342 42.059 0.283 0.000 0.896 278 L HN 0.243 nan 8.230 nan 0.000 0.432 279 A N -1.746 121.137 122.820 0.105 0.000 1.897 279 A HA -0.184 4.136 4.320 0.001 0.000 0.215 279 A C 2.225 179.827 177.584 0.030 0.000 1.181 279 A CA 1.456 53.532 52.037 0.064 0.000 0.620 279 A CB -0.982 18.048 19.000 0.050 0.000 0.821 279 A HN 0.685 nan 8.150 nan 0.000 0.443 280 H N -0.756 118.216 119.070 -0.163 0.000 2.387 280 H HA -0.121 4.436 4.556 0.001 0.000 0.299 280 H C 2.469 177.717 175.328 -0.133 0.000 1.090 280 H CA 0.949 56.882 56.048 -0.191 0.000 1.332 280 H CB -0.193 29.435 29.762 -0.224 0.000 1.386 280 H HN 0.546 nan 8.280 nan 0.000 0.516 281 G N 1.720 110.574 108.800 0.090 0.000 2.476 281 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 281 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 281 G C 1.681 176.566 174.900 -0.024 0.000 1.164 281 G CA 0.779 45.916 45.100 0.060 0.000 0.768 281 G HN 0.217 nan 8.290 nan 0.000 0.560 282 I N 1.644 122.207 120.570 -0.012 0.000 2.226 282 I HA -0.131 4.040 4.170 0.001 0.000 0.245 282 I C 3.267 179.302 176.117 -0.137 0.000 1.100 282 I CA 1.275 62.571 61.300 -0.007 0.000 1.374 282 I CB -1.161 36.887 38.000 0.080 0.000 1.057 282 I HN 0.280 nan 8.210 nan 0.000 0.413 283 A N 1.037 123.655 122.820 -0.337 0.000 1.877 283 A HA -0.130 4.191 4.320 0.001 0.000 0.216 283 A C 2.613 179.724 177.584 -0.788 0.000 1.186 283 A CA 2.003 53.431 52.037 -1.015 0.000 0.620 283 A CB -0.812 17.575 19.000 -1.021 0.000 0.822 283 A HN 0.407 nan 8.150 nan 0.000 0.443 284 A N -0.626 121.939 122.820 -0.425 0.000 1.883 284 A HA -0.118 4.203 4.320 0.001 0.000 0.217 284 A C 2.468 179.928 177.584 -0.207 0.000 1.186 284 A CA 2.247 54.119 52.037 -0.275 0.000 0.624 284 A CB -0.978 17.923 19.000 -0.166 0.000 0.822 284 A HN 0.453 nan 8.150 nan 0.000 0.444 285 S N -0.610 114.999 115.700 -0.153 0.000 2.382 285 S HA -0.120 4.351 4.470 0.001 0.000 0.228 285 S C 2.055 176.607 174.600 -0.080 0.000 1.027 285 S CA 1.728 59.877 58.200 -0.085 0.000 0.991 285 S CB -0.518 62.659 63.200 -0.038 0.000 0.823 285 S HN 0.727 nan 8.310 nan 0.000 0.469 286 T N 2.846 117.331 114.554 -0.114 0.000 2.746 286 T HA -0.011 4.339 4.350 0.001 0.000 0.267 286 T C 1.752 176.400 174.700 -0.087 0.000 1.039 286 T CA 1.029 63.102 62.100 -0.045 0.000 1.142 286 T CB -0.425 68.447 68.868 0.007 0.000 0.866 286 T HN 0.244 nan 8.240 nan 0.000 0.444 287 L N 1.285 122.395 121.223 -0.189 0.000 2.017 287 L HA -0.094 4.247 4.340 0.001 0.000 0.208 287 L C 2.856 179.668 176.870 -0.096 0.000 1.073 287 L CA 1.148 55.898 54.840 -0.149 0.000 0.745 287 L CB -0.791 41.153 42.059 -0.192 0.000 0.894 287 L HN 0.254 nan 8.230 nan 0.000 0.432 288 V N -1.249 118.610 119.914 -0.091 0.000 2.515 288 V HA -0.209 3.912 4.120 0.001 0.000 0.250 288 V C 2.194 178.259 176.094 -0.048 0.000 1.058 288 V CA 1.656 63.918 62.300 -0.064 0.000 1.064 288 V CB -0.953 30.838 31.823 -0.054 0.000 0.675 288 V HN 0.545 nan 8.190 nan 0.000 0.461 289 I N 1.174 121.723 120.570 -0.034 0.000 3.001 289 I HA -0.076 4.095 4.170 0.001 0.000 0.268 289 I C 2.255 178.364 176.117 -0.014 0.000 1.267 289 I CA 1.617 62.908 61.300 -0.014 0.000 1.472 289 I CB -1.054 36.951 38.000 0.007 0.000 1.089 289 I HN 0.445 nan 8.210 nan 0.000 0.468 290 T N -0.428 114.112 114.554 -0.025 0.000 3.085 290 T HA 0.198 4.549 4.350 0.001 0.000 0.263 290 T C 0.703 175.387 174.700 -0.027 0.000 1.127 290 T CA 0.419 62.506 62.100 -0.022 0.000 1.103 290 T CB -0.671 68.177 68.868 -0.034 0.000 0.921 290 T HN 0.384 nan 8.240 nan 0.000 0.510 291 V N -2.473 117.419 119.914 -0.037 0.000 3.141 291 V HA 0.645 4.765 4.120 0.001 0.000 0.312 291 V C -0.523 175.530 176.094 -0.067 0.000 1.157 291 V CA -2.068 60.208 62.300 -0.040 0.000 1.041 291 V CB 1.739 33.539 31.823 -0.037 0.000 1.071 291 V HN 0.055 nan 8.190 nan 0.000 0.441 292 R N 1.219 121.681 120.500 -0.064 0.000 2.442 292 R HA 0.593 4.934 4.340 0.001 0.000 0.291 292 R C 0.402 176.435 176.300 -0.444 0.000 1.069 292 R CA 0.685 56.707 56.100 -0.130 0.000 1.022 292 R CB 0.677 31.000 30.300 0.038 0.000 0.976 292 R HN 1.678 nan 8.270 nan 0.000 0.443 293 G N 2.679 111.102 108.800 -0.627 0.000 3.187 293 G HA2 -0.123 3.838 3.960 0.001 0.000 0.682 293 G HA3 -0.123 3.838 3.960 0.001 0.000 0.682 293 G C -0.571 174.159 174.900 -0.284 0.000 1.266 293 G CA -0.889 43.725 45.100 -0.810 0.000 0.902 293 G HN 0.579 nan 8.290 nan 0.000 0.589 294 D N 0.699 120.997 120.400 -0.170 0.000 2.194 294 D HA 0.021 4.662 4.640 0.001 0.000 0.204 294 D C 1.996 178.287 176.300 -0.016 0.000 0.964 294 D CA 1.876 55.847 54.000 -0.048 0.000 0.846 294 D CB 0.213 41.023 40.800 0.017 0.000 0.962 294 D HN 0.683 nan 8.370 nan 0.000 0.490 295 N N -1.289 117.417 118.700 0.010 0.000 2.082 295 N HA 0.030 4.771 4.740 0.001 0.000 0.228 295 N C 0.796 176.350 175.510 0.074 0.000 1.341 295 N CA 0.076 53.158 53.050 0.054 0.000 0.873 295 N CB 0.120 38.670 38.487 0.106 0.000 1.137 295 N HN -0.198 nan 8.380 nan 0.000 0.505 296 E N 0.252 120.503 120.200 0.084 0.000 2.150 296 E HA 0.071 4.422 4.350 0.001 0.000 0.193 296 E C 0.713 177.332 176.600 0.033 0.000 0.985 296 E CA 0.863 57.323 56.400 0.101 0.000 0.814 296 E CB 0.022 29.798 29.700 0.127 0.000 0.752 296 E HN 0.281 nan 8.360 nan 0.000 0.466 297 L N 0.315 121.537 121.223 -0.002 0.000 2.607 297 L HA 0.115 4.456 4.340 0.001 0.000 0.228 297 L C 0.120 176.953 176.870 -0.063 0.000 1.123 297 L CA 0.319 55.139 54.840 -0.034 0.000 0.890 297 L CB -0.013 42.018 42.059 -0.047 0.000 1.103 297 L HN -0.148 nan 8.230 nan 0.000 0.468 298 T N 3.459 117.982 114.554 -0.053 0.000 2.778 298 T HA 0.066 4.417 4.350 0.001 0.000 0.282 298 T C -2.231 172.416 174.700 -0.088 0.000 0.983 298 T CA -0.569 61.483 62.100 -0.079 0.000 1.193 298 T CB -0.033 68.798 68.868 -0.061 0.000 0.938 298 T HN 0.036 nan 8.240 nan 0.000 0.523 299 P HA 0.190 nan 4.420 nan 0.000 0.277 299 P C 0.342 177.585 177.300 -0.095 0.000 1.240 299 P CA -0.592 62.444 63.100 -0.106 0.000 0.798 299 P CB 0.472 32.081 31.700 -0.152 0.000 0.979 300 T N -0.394 114.120 114.554 -0.068 0.000 2.795 300 T HA 0.019 4.370 4.350 0.001 0.000 0.314 300 T C 1.510 176.186 174.700 -0.039 0.000 1.069 300 T CA -0.532 61.520 62.100 -0.080 0.000 1.071 300 T CB 0.064 68.941 68.868 0.015 0.000 0.988 300 T HN 0.383 nan 8.240 nan 0.000 0.543 301 L N 0.459 121.651 121.223 -0.052 0.000 1.997 301 L HA -0.226 4.115 4.340 0.001 0.000 0.216 301 L C 2.702 179.689 176.870 0.195 0.000 1.074 301 L CA 2.055 56.976 54.840 0.135 0.000 0.763 301 L CB -0.491 41.662 42.059 0.157 0.000 0.890 301 L HN 0.787 nan 8.230 nan 0.000 0.434 302 E N -0.066 120.238 120.200 0.173 0.000 2.072 302 E HA -0.205 4.146 4.350 0.001 0.000 0.191 302 E C 1.879 178.518 176.600 0.065 0.000 0.985 302 E CA 1.390 57.870 56.400 0.133 0.000 0.801 302 E CB -0.275 29.497 29.700 0.122 0.000 0.750 302 E HN 0.533 nan 8.360 nan 0.000 0.452 303 D N 0.038 120.459 120.400 0.034 0.000 2.178 303 D HA -0.082 4.559 4.640 0.001 0.000 0.202 303 D C 1.768 178.042 176.300 -0.044 0.000 0.974 303 D CA 1.332 55.330 54.000 -0.003 0.000 0.841 303 D CB -0.237 40.554 40.800 -0.016 0.000 0.953 303 D HN 0.208 nan 8.370 nan 0.000 0.478 304 A N 1.010 123.756 122.820 -0.124 0.000 1.930 304 A HA -0.150 4.171 4.320 0.001 0.000 0.217 304 A C 2.071 179.432 177.584 -0.372 0.000 1.175 304 A CA 1.059 52.899 52.037 -0.329 0.000 0.627 304 A CB -0.208 18.487 19.000 -0.509 0.000 0.815 304 A HN -0.012 nan 8.150 nan 0.000 0.443 305 E N 0.226 120.277 120.200 -0.249 0.000 2.051 305 E HA -0.172 4.179 4.350 0.001 0.000 0.192 305 E C 2.255 178.850 176.600 -0.008 0.000 0.991 305 E CA 0.945 57.293 56.400 -0.086 0.000 0.799 305 E CB -0.358 29.399 29.700 0.095 0.000 0.748 305 E HN 0.571 nan 8.360 nan 0.000 0.449 306 R N -0.259 120.249 120.500 0.014 0.000 2.082 306 R HA -0.172 4.169 4.340 0.001 0.000 0.234 306 R C 2.388 178.709 176.300 0.035 0.000 1.136 306 R CA 1.531 57.645 56.100 0.024 0.000 0.935 306 R CB -0.774 29.538 30.300 0.020 0.000 0.842 306 R HN 0.171 nan 8.270 nan 0.000 0.430 307 F N 1.818 121.690 119.950 -0.129 0.000 2.063 307 F HA -0.270 4.258 4.527 0.001 0.000 0.298 307 F C 2.041 177.783 175.800 -0.097 0.000 1.109 307 F CA 1.713 59.622 58.000 -0.153 0.000 1.212 307 F CB -0.431 38.422 39.000 -0.246 0.000 0.973 307 F HN -0.059 nan 8.300 nan 0.000 0.480 308 L N -0.042 121.322 121.223 0.236 0.000 2.093 308 L HA -0.222 4.119 4.340 0.001 0.000 0.208 308 L C 2.151 179.056 176.870 0.059 0.000 1.085 308 L CA 1.170 56.117 54.840 0.178 0.000 0.755 308 L CB -0.760 41.345 42.059 0.076 0.000 0.904 308 L HN 0.190 nan 8.230 nan 0.000 0.435 309 N N -0.226 118.490 118.700 0.027 0.000 2.354 309 N HA -0.116 4.625 4.740 0.001 0.000 0.179 309 N C 1.528 177.031 175.510 -0.011 0.000 1.021 309 N CA 1.056 54.115 53.050 0.016 0.000 0.887 309 N CB 0.195 38.695 38.487 0.022 0.000 0.974 309 N HN 0.474 nan 8.380 nan 0.000 0.437 310 E N -1.218 118.958 120.200 -0.040 0.000 2.364 310 E HA 0.091 4.441 4.350 0.001 0.000 0.203 310 E C -0.353 176.209 176.600 -0.063 0.000 0.888 310 E CA -0.345 56.027 56.400 -0.046 0.000 0.989 310 E CB 0.352 30.031 29.700 -0.036 0.000 0.985 310 E HN 0.041 nan 8.360 nan 0.000 0.499 311 F N 3.046 122.761 119.950 -0.392 0.000 2.438 311 F HA 0.216 4.744 4.527 0.001 0.000 0.356 311 F C 0.038 175.673 175.800 -0.274 0.000 1.099 311 F CA -0.257 57.438 58.000 -0.509 0.000 1.185 311 F CB 0.257 38.553 39.000 -1.172 0.000 1.115 311 F HN -0.302 nan 8.300 nan 0.000 0.526 312 K N 0.000 119.981 120.400 -0.698 0.000 2.780 312 K HA 0.000 4.321 4.320 0.001 0.000 0.191 312 K CA 0.000 55.922 56.287 -0.609 0.000 0.838 312 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543