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 1hye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVTIIGASG RVGSATALLL AKEPFMKDLV LIGREHSINK LEGLREDIYD DATA SEQUENCE ALAGTRSDAN IYVESDENLR IIDESDVVII TSGVPRKEGM SRMDLAKTNA DATA SEQUENCE KIVGKYAKKI AEICDTKIFV ITNPVDVMTY KALVDSKFER NQVFGLGTHL DATA SEQUENCE DSLRFKVAIA KFFGVHIDEV RTRIIGEHGD SMVPLLSATS IGGIPIQKFE DATA SEQUENCE RFKELPIDEI IEDVKTKGEQ IIRXXXXXXF GPAAAILNVV RCIVNNEKRL DATA SEQUENCE LTLSAYVDGE FDGIRDVCIG VPVKIGRDGI EEVVSIELDK DEIIAFRKSA DATA SEQUENCE EIIKKYCEEV KNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.399 55.300 0.164 0.000 0.988 1 M CB 0.000 32.753 32.600 0.256 0.000 1.302 2 K N 3.584 124.053 120.400 0.114 0.000 2.413 2 K HA 0.767 5.071 4.320 -0.025 0.000 0.257 2 K C -2.169 174.489 176.600 0.098 0.000 0.946 2 K CA -0.609 55.738 56.287 0.101 0.000 0.823 2 K CB 1.878 34.417 32.500 0.065 0.000 1.109 2 K HN 0.548 nan 8.250 nan 0.000 0.427 3 V N 2.890 122.869 119.914 0.107 0.000 2.656 3 V HA 0.415 4.520 4.120 -0.025 0.000 0.307 3 V C -0.532 175.604 176.094 0.071 0.000 1.051 3 V CA -0.779 61.581 62.300 0.099 0.000 0.893 3 V CB 2.078 33.979 31.823 0.129 0.000 0.999 3 V HN 0.844 nan 8.190 nan 0.000 0.426 4 T N 5.534 120.117 114.554 0.049 0.000 2.829 4 T HA 0.682 5.017 4.350 -0.025 0.000 0.280 4 T C -0.424 174.275 174.700 -0.001 0.000 0.999 4 T CA -0.177 61.934 62.100 0.018 0.000 0.983 4 T CB 1.095 69.961 68.868 -0.003 0.000 0.968 4 T HN 0.420 nan 8.240 nan 0.000 0.446 5 I N 3.895 124.452 120.570 -0.022 0.000 2.382 5 I HA 0.415 4.569 4.170 -0.025 0.000 0.285 5 I C -0.411 175.648 176.117 -0.096 0.000 1.007 5 I CA -0.645 60.624 61.300 -0.050 0.000 1.142 5 I CB 1.292 39.270 38.000 -0.037 0.000 1.289 5 I HN 0.463 nan 8.210 nan 0.000 0.453 6 I N 6.104 126.582 120.570 -0.155 0.000 2.297 6 I HA 0.404 4.559 4.170 -0.025 0.000 0.291 6 I C 0.966 176.960 176.117 -0.204 0.000 1.033 6 I CA 0.057 61.198 61.300 -0.265 0.000 1.253 6 I CB 1.058 38.759 38.000 -0.498 0.000 1.396 6 I HN 0.942 nan 8.210 nan 0.000 0.476 7 G N 4.221 112.939 108.800 -0.136 0.000 2.148 7 G HA2 -0.173 3.772 3.960 -0.025 0.000 0.157 7 G HA3 -0.173 3.772 3.960 -0.025 0.000 0.157 7 G C 0.833 175.705 174.900 -0.047 0.000 1.012 7 G CA -0.019 45.042 45.100 -0.065 0.000 0.677 7 G HN 0.748 nan 8.290 nan 0.000 0.506 8 A N 0.653 123.443 122.820 -0.051 0.000 2.125 8 A HA 0.236 4.541 4.320 -0.025 0.000 0.219 8 A C 2.556 180.123 177.584 -0.028 0.000 1.156 8 A CA 2.572 54.586 52.037 -0.039 0.000 0.671 8 A CB -0.486 18.491 19.000 -0.038 0.000 0.794 8 A HN 1.723 nan 8.150 nan 0.000 0.459 9 S N -0.703 114.987 115.700 -0.017 0.000 2.522 9 S HA 0.270 4.724 4.470 -0.025 0.000 0.227 9 S C 1.149 175.739 174.600 -0.016 0.000 0.986 9 S CA 0.379 58.571 58.200 -0.014 0.000 0.929 9 S CB -0.561 62.638 63.200 -0.001 0.000 0.769 9 S HN 0.651 nan 8.310 nan 0.000 0.529 10 G N 0.793 109.585 108.800 -0.013 0.000 2.588 10 G HA2 0.433 4.378 3.960 -0.025 0.000 0.281 10 G HA3 0.433 4.378 3.960 -0.025 0.000 0.281 10 G C 0.552 175.442 174.900 -0.017 0.000 1.236 10 G CA -0.904 44.189 45.100 -0.012 0.000 0.969 10 G HN 0.298 nan 8.290 nan 0.000 0.504 11 R N -1.031 119.461 120.500 -0.014 0.000 2.082 11 R HA -0.109 4.216 4.340 -0.025 0.000 0.234 11 R C 2.456 178.746 176.300 -0.017 0.000 1.136 11 R CA 1.391 57.483 56.100 -0.014 0.000 0.935 11 R CB -0.878 29.416 30.300 -0.009 0.000 0.842 11 R HN 0.297 nan 8.270 nan 0.000 0.430 12 V N 0.815 120.717 119.914 -0.020 0.000 2.548 12 V HA -0.043 4.062 4.120 -0.025 0.000 0.249 12 V C 2.029 178.101 176.094 -0.036 0.000 1.055 12 V CA 2.122 64.405 62.300 -0.027 0.000 1.065 12 V CB -0.346 31.457 31.823 -0.035 0.000 0.681 12 V HN 0.521 nan 8.190 nan 0.000 0.462 13 G N -0.110 108.667 108.800 -0.038 0.000 2.402 13 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.216 13 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.216 13 G C 1.842 176.721 174.900 -0.035 0.000 1.162 13 G CA 1.292 46.367 45.100 -0.043 0.000 0.777 13 G HN 0.707 nan 8.290 nan 0.000 0.539 14 S N 1.166 116.848 115.700 -0.030 0.000 2.383 14 S HA 0.199 4.654 4.470 -0.025 0.000 0.227 14 S C 2.590 177.174 174.600 -0.027 0.000 1.026 14 S CA 1.361 59.543 58.200 -0.030 0.000 0.981 14 S CB -0.394 62.789 63.200 -0.028 0.000 0.818 14 S HN 0.537 nan 8.310 nan 0.000 0.472 15 A N 1.948 124.755 122.820 -0.021 0.000 1.898 15 A HA -0.003 4.302 4.320 -0.025 0.000 0.216 15 A C 2.419 179.996 177.584 -0.012 0.000 1.181 15 A CA 1.964 53.992 52.037 -0.015 0.000 0.620 15 A CB -1.629 17.365 19.000 -0.010 0.000 0.819 15 A HN 0.543 nan 8.150 nan 0.000 0.442 16 T N 0.462 115.008 114.554 -0.014 0.000 2.746 16 T HA -0.041 4.294 4.350 -0.025 0.000 0.267 16 T C 2.213 176.911 174.700 -0.004 0.000 1.039 16 T CA 1.560 63.658 62.100 -0.004 0.000 1.142 16 T CB -0.472 68.386 68.868 -0.017 0.000 0.866 16 T HN 0.596 nan 8.240 nan 0.000 0.444 17 A N 1.909 124.718 122.820 -0.018 0.000 1.883 17 A HA -0.049 4.256 4.320 -0.025 0.000 0.217 17 A C 2.276 179.839 177.584 -0.035 0.000 1.186 17 A CA 1.135 53.156 52.037 -0.027 0.000 0.624 17 A CB -0.895 18.080 19.000 -0.041 0.000 0.822 17 A HN 0.376 nan 8.150 nan 0.000 0.444 18 L N -0.182 121.021 121.223 -0.034 0.000 2.012 18 L HA -0.144 4.181 4.340 -0.025 0.000 0.210 18 L C 2.426 179.280 176.870 -0.028 0.000 1.073 18 L CA 1.876 56.695 54.840 -0.036 0.000 0.748 18 L CB -1.120 40.923 42.059 -0.027 0.000 0.891 18 L HN 0.460 nan 8.230 nan 0.000 0.431 19 L N -1.170 120.044 121.223 -0.014 0.000 2.027 19 L HA -0.253 4.071 4.340 -0.025 0.000 0.206 19 L C 2.633 179.491 176.870 -0.020 0.000 1.074 19 L CA 0.958 55.794 54.840 -0.006 0.000 0.745 19 L CB -0.419 41.650 42.059 0.017 0.000 0.898 19 L HN 0.252 nan 8.230 nan 0.000 0.433 20 L N -0.412 120.806 121.223 -0.009 0.000 2.083 20 L HA -0.205 4.120 4.340 -0.025 0.000 0.209 20 L C 2.819 179.634 176.870 -0.091 0.000 1.083 20 L CA 1.068 55.893 54.840 -0.025 0.000 0.752 20 L CB -0.619 41.459 42.059 0.032 0.000 0.899 20 L HN 0.258 nan 8.230 nan 0.000 0.433 21 A N -0.036 122.743 122.820 -0.069 0.000 2.024 21 A HA -0.212 4.093 4.320 -0.025 0.000 0.220 21 A C 2.181 179.710 177.584 -0.093 0.000 1.164 21 A CA 1.524 53.514 52.037 -0.078 0.000 0.643 21 A CB -0.304 18.653 19.000 -0.072 0.000 0.806 21 A HN 0.368 nan 8.150 nan 0.000 0.451 22 K N 0.183 120.527 120.400 -0.093 0.000 2.459 22 K HA 0.040 4.345 4.320 -0.025 0.000 0.193 22 K C -0.245 176.265 176.600 -0.151 0.000 1.030 22 K CA 0.102 56.335 56.287 -0.091 0.000 1.026 22 K CB 0.175 32.641 32.500 -0.057 0.000 0.809 22 K HN 0.391 nan 8.250 nan 0.000 0.504 23 E N 1.090 121.127 120.200 -0.271 0.000 2.338 23 E HA 0.024 4.359 4.350 -0.025 0.000 0.272 23 E C -1.930 174.379 176.600 -0.485 0.000 1.029 23 E CA -1.892 54.209 56.400 -0.499 0.000 0.872 23 E CB 0.916 29.990 29.700 -1.044 0.000 1.015 23 E HN -0.077 nan 8.360 nan 0.000 0.417 24 P HA -0.136 nan 4.420 nan 0.000 0.218 24 P C 0.981 178.226 177.300 -0.093 0.000 1.148 24 P CA 1.048 64.065 63.100 -0.138 0.000 0.822 24 P CB -0.035 31.652 31.700 -0.022 0.000 0.784 25 F N -3.142 116.824 119.950 0.027 0.000 2.780 25 F HA 0.297 4.809 4.527 -0.025 0.000 0.299 25 F C 0.853 176.673 175.800 0.033 0.000 1.146 25 F CA -0.590 57.426 58.000 0.027 0.000 1.428 25 F CB -1.286 37.729 39.000 0.025 0.000 1.115 25 F HN -0.213 nan 8.300 nan 0.000 0.583 26 M N 2.459 121.940 119.600 -0.199 0.000 2.184 26 M HA 0.228 4.692 4.480 -0.025 0.000 0.351 26 M C 0.814 177.129 176.300 0.026 0.000 1.395 26 M CA -0.330 54.941 55.300 -0.048 0.000 1.117 26 M CB 1.047 33.535 32.600 -0.186 0.000 1.708 26 M HN 0.173 nan 8.290 nan 0.000 0.468 27 K N 2.556 123.010 120.400 0.091 0.000 2.267 27 K HA 0.277 4.581 4.320 -0.025 0.000 0.213 27 K C -0.729 175.940 176.600 0.115 0.000 1.060 27 K CA 0.987 57.328 56.287 0.091 0.000 0.935 27 K CB 0.522 33.083 32.500 0.102 0.000 1.096 27 K HN 0.628 nan 8.250 nan 0.000 0.468 28 D N 0.931 121.421 120.400 0.149 0.000 2.408 28 D HA 0.231 4.856 4.640 -0.025 0.000 0.243 28 D C -1.367 175.048 176.300 0.193 0.000 1.075 28 D CA -0.400 53.741 54.000 0.234 0.000 0.832 28 D CB 1.760 42.706 40.800 0.244 0.000 1.162 28 D HN 0.090 nan 8.370 nan 0.000 0.515 29 L N 3.346 124.688 121.223 0.199 0.000 2.316 29 L HA 0.386 4.711 4.340 -0.025 0.000 0.280 29 L C -1.324 175.658 176.870 0.187 0.000 1.006 29 L CA -0.713 54.205 54.840 0.131 0.000 0.836 29 L CB 1.640 43.725 42.059 0.043 0.000 1.221 29 L HN 0.082 nan 8.230 nan 0.000 0.418 30 V N 6.455 126.455 119.914 0.144 0.000 2.394 30 V HA 0.434 4.539 4.120 -0.025 0.000 0.282 30 V C -0.010 176.115 176.094 0.053 0.000 1.031 30 V CA -0.527 61.850 62.300 0.128 0.000 0.881 30 V CB 1.407 33.260 31.823 0.051 0.000 0.982 30 V HN 0.557 nan 8.190 nan 0.000 0.451 31 L N 6.115 127.365 121.223 0.046 0.000 2.294 31 L HA 0.566 4.891 4.340 -0.025 0.000 0.283 31 L C -0.714 176.154 176.870 -0.003 0.000 1.015 31 L CA -0.395 54.447 54.840 0.003 0.000 0.831 31 L CB 1.322 43.374 42.059 -0.011 0.000 1.217 31 L HN 0.392 nan 8.230 nan 0.000 0.420 32 I N 2.344 122.892 120.570 -0.036 0.000 2.412 32 I HA 0.764 4.919 4.170 -0.025 0.000 0.296 32 I C 0.559 176.647 176.117 -0.048 0.000 0.987 32 I CA -0.247 61.023 61.300 -0.049 0.000 1.180 32 I CB 1.623 39.560 38.000 -0.106 0.000 1.340 32 I HN 0.648 nan 8.210 nan 0.000 0.455 33 G N 5.357 114.155 108.800 -0.004 0.000 2.660 33 G HA2 0.509 4.453 3.960 -0.025 0.000 0.290 33 G HA3 0.509 4.453 3.960 -0.025 0.000 0.290 33 G C -0.866 174.081 174.900 0.078 0.000 1.432 33 G CA -0.903 44.218 45.100 0.036 0.000 0.807 33 G HN 0.425 nan 8.290 nan 0.000 0.485 34 R N -0.361 120.213 120.500 0.123 0.000 2.774 34 R HA 0.164 4.488 4.340 -0.025 0.000 0.269 34 R C 1.387 177.747 176.300 0.101 0.000 1.068 34 R CA -0.110 56.037 56.100 0.078 0.000 1.180 34 R CB 0.859 31.137 30.300 -0.038 0.000 1.077 34 R HN 0.738 nan 8.270 nan 0.000 0.513 35 E N 1.583 121.799 120.200 0.027 0.000 2.114 35 E HA -0.275 4.060 4.350 -0.025 0.000 0.199 35 E C 1.488 178.170 176.600 0.136 0.000 1.008 35 E CA 2.228 58.660 56.400 0.054 0.000 0.810 35 E CB -0.175 29.532 29.700 0.011 0.000 0.739 35 E HN 0.775 nan 8.360 nan 0.000 0.456 36 H N -2.373 116.708 119.070 0.018 0.000 2.563 36 H HA 0.235 4.776 4.556 -0.025 0.000 0.272 36 H C 1.175 176.510 175.328 0.012 0.000 1.005 36 H CA 0.650 56.706 56.048 0.014 0.000 1.171 36 H CB 0.259 30.028 29.762 0.013 0.000 1.351 36 H HN -0.003 nan 8.280 nan 0.000 0.602 37 S N 0.504 116.363 115.700 0.266 0.000 2.540 37 S HA 0.105 4.560 4.470 -0.025 0.000 0.218 37 S C 1.796 176.425 174.600 0.049 0.000 0.977 37 S CA -0.392 57.856 58.200 0.080 0.000 0.918 37 S CB 0.160 63.428 63.200 0.113 0.000 0.806 37 S HN 0.301 nan 8.310 nan 0.000 0.496 38 I N 3.145 123.754 120.570 0.064 0.000 2.194 38 I HA -0.194 3.960 4.170 -0.025 0.000 0.246 38 I C 1.962 178.093 176.117 0.022 0.000 1.093 38 I CA 1.268 62.593 61.300 0.041 0.000 1.355 38 I CB -1.333 36.694 38.000 0.045 0.000 1.046 38 I HN 0.315 nan 8.210 nan 0.000 0.413 39 N N 0.895 119.606 118.700 0.017 0.000 2.120 39 N HA -0.202 4.522 4.740 -0.025 0.000 0.188 39 N C 1.898 177.405 175.510 -0.005 0.000 1.024 39 N CA 1.001 54.055 53.050 0.006 0.000 0.852 39 N CB -0.322 38.167 38.487 0.004 0.000 1.003 39 N HN 0.342 nan 8.380 nan 0.000 0.424 40 K N 1.662 122.054 120.400 -0.014 0.000 2.097 40 K HA -0.019 4.286 4.320 -0.025 0.000 0.206 40 K C 2.040 178.628 176.600 -0.020 0.000 1.049 40 K CA 0.662 56.935 56.287 -0.023 0.000 0.933 40 K CB -0.319 32.159 32.500 -0.038 0.000 0.717 40 K HN 0.199 nan 8.250 nan 0.000 0.442 41 L N 0.973 122.188 121.223 -0.013 0.000 2.141 41 L HA -0.112 4.213 4.340 -0.025 0.000 0.209 41 L C 2.382 179.236 176.870 -0.025 0.000 1.094 41 L CA 0.907 55.736 54.840 -0.018 0.000 0.763 41 L CB -0.273 41.783 42.059 -0.005 0.000 0.908 41 L HN 0.132 nan 8.230 nan 0.000 0.437 42 E N 0.181 120.374 120.200 -0.012 0.000 2.106 42 E HA -0.127 4.207 4.350 -0.025 0.000 0.192 42 E C 2.198 178.787 176.600 -0.017 0.000 0.984 42 E CA 1.262 57.656 56.400 -0.010 0.000 0.806 42 E CB -0.207 29.497 29.700 0.006 0.000 0.750 42 E HN 0.520 nan 8.360 nan 0.000 0.458 43 G N 1.525 110.315 108.800 -0.016 0.000 2.408 43 G HA2 -0.204 3.740 3.960 -0.025 0.000 0.217 43 G HA3 -0.204 3.740 3.960 -0.025 0.000 0.217 43 G C 1.628 176.510 174.900 -0.030 0.000 1.150 43 G CA 0.496 45.586 45.100 -0.016 0.000 0.776 43 G HN 0.201 nan 8.290 nan 0.000 0.542 44 L N 0.647 121.844 121.223 -0.042 0.000 2.093 44 L HA 0.166 4.490 4.340 -0.025 0.000 0.208 44 L C 2.657 179.469 176.870 -0.098 0.000 1.085 44 L CA 2.008 56.813 54.840 -0.059 0.000 0.755 44 L CB -0.541 41.484 42.059 -0.055 0.000 0.904 44 L HN 0.244 nan 8.230 nan 0.000 0.435 45 R N -0.061 120.366 120.500 -0.122 0.000 2.096 45 R HA -0.207 4.118 4.340 -0.025 0.000 0.235 45 R C 2.210 178.373 176.300 -0.228 0.000 1.127 45 R CA 1.638 57.593 56.100 -0.241 0.000 0.968 45 R CB -0.305 29.860 30.300 -0.225 0.000 0.861 45 R HN 0.761 nan 8.270 nan 0.000 0.440 46 E N -0.087 120.075 120.200 -0.063 0.000 2.072 46 E HA -0.205 4.130 4.350 -0.025 0.000 0.191 46 E C 1.031 177.645 176.600 0.022 0.000 0.985 46 E CA 1.408 57.829 56.400 0.036 0.000 0.801 46 E CB -0.237 29.488 29.700 0.041 0.000 0.750 46 E HN 0.296 nan 8.360 nan 0.000 0.452 47 D N 1.130 121.518 120.400 -0.021 0.000 2.117 47 D HA -0.110 4.515 4.640 -0.025 0.000 0.197 47 D C 2.112 178.396 176.300 -0.026 0.000 0.987 47 D CA 1.051 55.040 54.000 -0.017 0.000 0.829 47 D CB -0.151 40.632 40.800 -0.028 0.000 0.961 47 D HN 0.324 nan 8.370 nan 0.000 0.460 48 I N -0.293 120.227 120.570 -0.085 0.000 2.252 48 I HA -0.260 3.895 4.170 -0.025 0.000 0.245 48 I C 2.146 178.246 176.117 -0.028 0.000 1.102 48 I CA 0.874 62.110 61.300 -0.106 0.000 1.385 48 I CB -0.247 37.623 38.000 -0.217 0.000 1.064 48 I HN 0.058 nan 8.210 nan 0.000 0.414 49 Y N 0.791 121.070 120.300 -0.034 0.000 2.274 49 Y HA -0.270 4.265 4.550 -0.025 0.000 0.290 49 Y C 2.325 178.207 175.900 -0.029 0.000 1.145 49 Y CA 0.452 58.530 58.100 -0.036 0.000 1.203 49 Y CB -0.052 38.385 38.460 -0.039 0.000 0.984 49 Y HN 0.220 nan 8.280 nan 0.000 0.533 50 D N -0.105 120.375 120.400 0.133 0.000 2.117 50 D HA -0.136 4.489 4.640 -0.025 0.000 0.198 50 D C 2.204 178.532 176.300 0.046 0.000 0.982 50 D CA 1.220 55.261 54.000 0.067 0.000 0.828 50 D CB -0.370 40.455 40.800 0.041 0.000 0.967 50 D HN 0.303 nan 8.370 nan 0.000 0.464 51 A N 0.118 122.960 122.820 0.036 0.000 1.972 51 A HA -0.108 4.197 4.320 -0.025 0.000 0.219 51 A C 1.935 179.534 177.584 0.024 0.000 1.169 51 A CA 0.908 52.956 52.037 0.019 0.000 0.635 51 A CB -0.382 18.620 19.000 0.003 0.000 0.810 51 A HN 0.164 nan 8.150 nan 0.000 0.446 52 L N -0.639 120.613 121.223 0.049 0.000 2.509 52 L HA 0.262 4.587 4.340 -0.025 0.000 0.222 52 L C 1.487 178.377 176.870 0.035 0.000 1.123 52 L CA 0.514 55.383 54.840 0.048 0.000 0.856 52 L CB -0.754 41.361 42.059 0.093 0.000 0.985 52 L HN 0.318 nan 8.230 nan 0.000 0.456 53 A N -0.755 122.085 122.820 0.033 0.000 2.520 53 A HA 0.432 4.737 4.320 -0.025 0.000 0.245 53 A C 1.524 179.109 177.584 0.002 0.000 1.072 53 A CA 0.694 52.737 52.037 0.010 0.000 0.761 53 A CB -0.381 18.624 19.000 0.009 0.000 1.004 53 A HN 0.622 nan 8.150 nan 0.000 0.499 54 G N 1.375 110.171 108.800 -0.006 0.000 2.279 54 G HA2 -0.187 3.758 3.960 -0.025 0.000 0.223 54 G HA3 -0.187 3.758 3.960 -0.025 0.000 0.223 54 G C 0.730 175.627 174.900 -0.006 0.000 1.015 54 G CA 0.900 45.997 45.100 -0.006 0.000 0.621 54 G HN 2.043 nan 8.290 nan 0.000 0.506 55 T N -2.063 112.489 114.554 -0.004 0.000 2.847 55 T HA 0.622 4.957 4.350 -0.025 0.000 0.279 55 T C 0.747 175.442 174.700 -0.008 0.000 0.984 55 T CA 0.232 62.329 62.100 -0.005 0.000 0.988 55 T CB 1.974 70.840 68.868 -0.004 0.000 1.040 55 T HN 0.344 nan 8.240 nan 0.000 0.528 56 R N 0.402 120.898 120.500 -0.007 0.000 2.568 56 R HA 0.246 4.571 4.340 -0.025 0.000 0.288 56 R C 0.527 176.822 176.300 -0.007 0.000 1.077 56 R CA -0.226 55.869 56.100 -0.008 0.000 1.102 56 R CB -0.269 30.028 30.300 -0.006 0.000 1.278 56 R HN 0.685 nan 8.270 nan 0.000 0.560 57 S N 0.929 116.626 115.700 -0.006 0.000 2.549 57 S HA -0.036 4.419 4.470 -0.025 0.000 0.283 57 S C 0.305 174.905 174.600 0.001 0.000 1.320 57 S CA -0.268 57.929 58.200 -0.004 0.000 1.058 57 S CB 0.618 63.818 63.200 -0.000 0.000 0.882 57 S HN 0.511 nan 8.310 nan 0.000 0.498 58 D N 2.917 123.320 120.400 0.005 0.000 2.772 58 D HA 0.296 4.921 4.640 -0.025 0.000 0.272 58 D C -0.016 176.298 176.300 0.023 0.000 1.314 58 D CA -0.428 53.577 54.000 0.009 0.000 0.835 58 D CB 0.030 40.835 40.800 0.009 0.000 1.080 58 D HN 0.440 nan 8.370 nan 0.000 0.482 59 A N 0.702 123.542 122.820 0.032 0.000 2.327 59 A HA 0.517 4.822 4.320 -0.025 0.000 0.283 59 A C -0.247 177.372 177.584 0.058 0.000 1.127 59 A CA -0.636 51.426 52.037 0.042 0.000 0.810 59 A CB 0.329 19.342 19.000 0.021 0.000 1.066 59 A HN 0.235 nan 8.150 nan 0.000 0.492 60 N N 0.952 119.668 118.700 0.026 0.000 2.400 60 N HA 0.545 5.270 4.740 -0.025 0.000 0.288 60 N C -0.967 174.406 175.510 -0.229 0.000 1.024 60 N CA -0.425 52.565 53.050 -0.100 0.000 0.894 60 N CB 1.531 39.918 38.487 -0.168 0.000 1.173 60 N HN 0.439 nan 8.380 nan 0.000 0.487 61 I N 2.683 123.069 120.570 -0.307 0.000 2.378 61 I HA 0.320 4.474 4.170 -0.025 0.000 0.291 61 I C -0.758 175.099 176.117 -0.434 0.000 0.992 61 I CA -0.736 60.373 61.300 -0.319 0.000 1.154 61 I CB 0.103 37.838 38.000 -0.442 0.000 1.315 61 I HN 0.463 nan 8.210 nan 0.000 0.448 62 Y N 4.545 124.835 120.300 -0.016 0.000 2.446 62 Y HA 0.634 5.169 4.550 -0.026 0.000 0.338 62 Y C 0.163 176.052 175.900 -0.020 0.000 1.055 62 Y CA -1.063 57.036 58.100 -0.002 0.000 1.101 62 Y CB 2.063 40.528 38.460 0.009 0.000 1.221 62 Y HN 0.203 nan 8.280 nan 0.000 0.460 63 V N 3.361 123.357 119.914 0.138 0.000 2.444 63 V HA 0.482 4.587 4.120 -0.025 0.000 0.294 63 V C -0.531 175.610 176.094 0.077 0.000 1.022 63 V CA -0.749 61.593 62.300 0.071 0.000 0.850 63 V CB 1.551 33.393 31.823 0.031 0.000 0.992 63 V HN 0.763 nan 8.190 nan 0.000 0.426 64 E N 1.776 122.008 120.200 0.055 0.000 2.390 64 E HA 0.428 4.763 4.350 -0.025 0.000 0.277 64 E C -0.787 175.832 176.600 0.031 0.000 0.939 64 E CA -0.481 55.945 56.400 0.043 0.000 0.769 64 E CB 2.671 32.392 29.700 0.035 0.000 1.251 64 E HN 0.715 nan 8.360 nan 0.000 0.450 65 S N 0.001 115.721 115.700 0.034 0.000 2.645 65 S HA 0.130 4.585 4.470 -0.025 0.000 0.266 65 S C 0.599 175.222 174.600 0.038 0.000 1.258 65 S CA -0.292 57.931 58.200 0.038 0.000 0.990 65 S CB 0.683 63.906 63.200 0.039 0.000 0.967 65 S HN 0.565 nan 8.310 nan 0.000 0.556 66 D N -0.891 119.544 120.400 0.059 0.000 2.325 66 D HA 0.099 4.724 4.640 -0.025 0.000 0.234 66 D C 0.853 177.207 176.300 0.091 0.000 1.122 66 D CA 0.040 54.098 54.000 0.096 0.000 0.850 66 D CB -0.251 40.679 40.800 0.217 0.000 0.921 66 D HN 0.668 nan 8.370 nan 0.000 0.513 67 E N 0.068 120.299 120.200 0.052 0.000 2.107 67 E HA -0.034 4.301 4.350 -0.025 0.000 0.191 67 E C 0.295 176.913 176.600 0.030 0.000 0.982 67 E CA 0.719 57.139 56.400 0.034 0.000 0.809 67 E CB 0.070 29.783 29.700 0.021 0.000 0.756 67 E HN 0.116 nan 8.360 nan 0.000 0.459 68 N N 0.087 118.803 118.700 0.027 0.000 2.531 68 N HA 0.124 4.849 4.740 -0.025 0.000 0.268 68 N C -0.725 174.796 175.510 0.017 0.000 1.023 68 N CA -0.129 52.933 53.050 0.019 0.000 0.896 68 N CB 0.885 39.379 38.487 0.012 0.000 1.233 68 N HN -0.043 nan 8.380 nan 0.000 0.512 69 L N 2.521 123.757 121.223 0.021 0.000 2.645 69 L HA 0.212 4.536 4.340 -0.025 0.000 0.234 69 L C 1.934 178.804 176.870 -0.000 0.000 1.165 69 L CA -0.134 54.714 54.840 0.013 0.000 0.944 69 L CB -0.132 41.946 42.059 0.030 0.000 1.149 69 L HN 0.413 nan 8.230 nan 0.000 0.446 70 R N 1.377 121.874 120.500 -0.005 0.000 2.117 70 R HA -0.217 4.108 4.340 -0.025 0.000 0.243 70 R C 2.014 178.294 176.300 -0.035 0.000 1.143 70 R CA 1.561 57.653 56.100 -0.014 0.000 0.968 70 R CB -0.431 29.861 30.300 -0.014 0.000 0.863 70 R HN 0.292 nan 8.270 nan 0.000 0.444 71 I N 0.936 121.476 120.570 -0.050 0.000 2.530 71 I HA -0.181 3.974 4.170 -0.025 0.000 0.257 71 I C 1.632 177.693 176.117 -0.093 0.000 1.179 71 I CA 1.205 62.447 61.300 -0.097 0.000 1.440 71 I CB -0.129 37.809 38.000 -0.103 0.000 1.087 71 I HN 0.418 nan 8.210 nan 0.000 0.440 72 I N -2.260 118.280 120.570 -0.049 0.000 3.428 72 I HA 0.067 4.222 4.170 -0.025 0.000 0.286 72 I C 0.570 176.676 176.117 -0.020 0.000 1.287 72 I CA -0.076 61.205 61.300 -0.031 0.000 1.396 72 I CB -0.823 37.171 38.000 -0.010 0.000 1.062 72 I HN 0.016 nan 8.210 nan 0.000 0.471 73 D N 3.050 123.435 120.400 -0.025 0.000 2.525 73 D HA -0.092 4.532 4.640 -0.025 0.000 0.235 73 D C 0.694 176.982 176.300 -0.020 0.000 1.137 73 D CA 0.969 54.960 54.000 -0.016 0.000 0.868 73 D CB 0.381 41.169 40.800 -0.020 0.000 1.180 73 D HN 0.477 nan 8.370 nan 0.000 0.465 74 E N 0.007 120.200 120.200 -0.012 0.000 3.628 74 E HA -0.196 4.138 4.350 -0.025 0.000 0.309 74 E C -0.430 176.169 176.600 -0.003 0.000 0.839 74 E CA 0.507 56.900 56.400 -0.011 0.000 1.123 74 E CB -1.498 28.194 29.700 -0.012 0.000 1.568 74 E HN 0.305 nan 8.360 nan 0.000 0.440 75 S N 0.766 116.468 115.700 0.002 0.000 2.562 75 S HA 0.017 4.472 4.470 -0.025 0.000 0.281 75 S C 0.996 175.606 174.600 0.018 0.000 1.333 75 S CA -0.334 57.877 58.200 0.017 0.000 1.052 75 S CB 0.729 63.942 63.200 0.023 0.000 0.884 75 S HN 0.138 nan 8.310 nan 0.000 0.506 76 D N 0.644 121.064 120.400 0.032 0.000 2.194 76 D HA 0.048 4.673 4.640 -0.025 0.000 0.204 76 D C 0.354 176.677 176.300 0.040 0.000 0.964 76 D CA 0.908 54.924 54.000 0.026 0.000 0.846 76 D CB 0.383 41.202 40.800 0.032 0.000 0.962 76 D HN 0.267 nan 8.370 nan 0.000 0.490 77 V N 0.501 120.453 119.914 0.064 0.000 3.000 77 V HA 0.280 4.385 4.120 -0.025 0.000 0.300 77 V C -1.693 174.451 176.094 0.083 0.000 1.251 77 V CA -0.673 61.679 62.300 0.086 0.000 0.972 77 V CB 2.489 34.396 31.823 0.139 0.000 1.065 77 V HN -0.256 nan 8.190 nan 0.000 0.431 78 V N 7.606 127.562 119.914 0.070 0.000 2.378 78 V HA 0.548 4.653 4.120 -0.025 0.000 0.288 78 V C -0.068 176.051 176.094 0.041 0.000 1.016 78 V CA -0.395 61.931 62.300 0.044 0.000 0.840 78 V CB 1.508 33.350 31.823 0.032 0.000 0.994 78 V HN 0.711 nan 8.190 nan 0.000 0.431 79 I N 5.921 126.504 120.570 0.023 0.000 2.331 79 I HA 0.447 4.602 4.170 -0.025 0.000 0.292 79 I C -0.349 175.715 176.117 -0.088 0.000 0.998 79 I CA -0.246 61.039 61.300 -0.026 0.000 1.267 79 I CB 1.383 39.354 38.000 -0.048 0.000 1.386 79 I HN 0.426 nan 8.210 nan 0.000 0.476 80 I N 5.839 126.348 120.570 -0.103 0.000 2.330 80 I HA 0.193 4.348 4.170 -0.025 0.000 0.289 80 I C 0.769 176.827 176.117 -0.099 0.000 1.001 80 I CA -0.063 61.178 61.300 -0.099 0.000 1.193 80 I CB 1.516 39.489 38.000 -0.046 0.000 1.345 80 I HN 0.664 nan 8.210 nan 0.000 0.461 81 T N -0.619 113.881 114.554 -0.090 0.000 3.091 81 T HA 0.202 4.537 4.350 -0.025 0.000 0.277 81 T C 0.567 175.252 174.700 -0.024 0.000 0.996 81 T CA -0.311 61.747 62.100 -0.070 0.000 0.897 81 T CB 0.120 68.940 68.868 -0.081 0.000 1.109 81 T HN 0.330 nan 8.240 nan 0.000 0.534 82 S N 1.217 116.916 115.700 -0.001 0.000 2.549 82 S HA 0.655 5.110 4.470 -0.025 0.000 0.279 82 S C 0.617 175.264 174.600 0.079 0.000 1.321 82 S CA 0.133 58.371 58.200 0.063 0.000 1.054 82 S CB 0.686 63.983 63.200 0.162 0.000 0.899 82 S HN 1.056 nan 8.310 nan 0.000 0.497 83 G N 0.790 109.630 108.800 0.067 0.000 2.347 83 G HA2 0.267 4.211 3.960 -0.025 0.000 0.303 83 G HA3 0.267 4.211 3.960 -0.025 0.000 0.303 83 G C -1.548 173.374 174.900 0.038 0.000 1.481 83 G CA -0.965 44.166 45.100 0.052 0.000 0.914 83 G HN 0.624 nan 8.290 nan 0.000 0.638 84 V N 3.088 123.020 119.914 0.030 0.000 2.461 84 V HA 0.475 4.580 4.120 -0.025 0.000 0.275 84 V C -1.045 175.060 176.094 0.018 0.000 1.047 84 V CA -0.811 61.504 62.300 0.024 0.000 0.955 84 V CB 1.121 32.956 31.823 0.021 0.000 0.988 84 V HN 0.723 nan 8.190 nan 0.000 0.471 85 P HA 0.122 nan 4.420 nan 0.000 0.275 85 P C -0.319 176.986 177.300 0.008 0.000 1.266 85 P CA -0.740 62.367 63.100 0.012 0.000 0.793 85 P CB 0.463 32.169 31.700 0.011 0.000 1.074 86 R N 0.692 121.195 120.500 0.005 0.000 3.236 86 R HA -0.057 4.268 4.340 -0.025 0.000 0.350 86 R C -0.354 175.947 176.300 0.001 0.000 0.770 86 R CA 0.819 56.918 56.100 -0.001 0.000 1.049 86 R CB -1.515 28.782 30.300 -0.005 0.000 0.909 86 R HN 0.379 nan 8.270 nan 0.000 0.381 87 K N 2.480 122.881 120.400 0.002 0.000 2.451 87 K HA -0.048 4.257 4.320 -0.025 0.000 0.280 87 K C 1.142 177.744 176.600 0.003 0.000 1.020 87 K CA -0.320 55.970 56.287 0.004 0.000 1.008 87 K CB 0.710 33.214 32.500 0.007 0.000 0.917 87 K HN 0.479 nan 8.250 nan 0.000 0.478 88 E N 1.881 122.083 120.200 0.003 0.000 2.110 88 E HA -0.115 4.220 4.350 -0.025 0.000 0.193 88 E C 0.404 177.005 176.600 0.002 0.000 0.988 88 E CA 1.073 57.474 56.400 0.002 0.000 0.804 88 E CB 0.134 29.835 29.700 0.002 0.000 0.745 88 E HN 0.794 nan 8.360 nan 0.000 0.458 89 G N 0.702 109.505 108.800 0.004 0.000 4.465 89 G HA2 0.494 4.438 3.960 -0.025 0.000 0.330 89 G HA3 0.494 4.438 3.960 -0.025 0.000 0.330 89 G C -0.387 174.517 174.900 0.007 0.000 1.475 89 G CA -0.408 44.694 45.100 0.005 0.000 0.955 89 G HN -0.103 nan 8.290 nan 0.000 0.516 90 M N 0.836 120.441 119.600 0.008 0.000 2.562 90 M HA 0.321 4.786 4.480 -0.025 0.000 0.281 90 M C 0.081 176.391 176.300 0.016 0.000 1.195 90 M CA -0.771 54.536 55.300 0.013 0.000 0.888 90 M CB 1.925 34.533 32.600 0.013 0.000 1.731 90 M HN 0.427 nan 8.290 nan 0.000 0.493 91 S N 1.282 116.997 115.700 0.025 0.000 2.614 91 S HA 0.496 4.951 4.470 -0.025 0.000 0.265 91 S C 0.855 175.484 174.600 0.048 0.000 1.303 91 S CA -0.532 57.691 58.200 0.039 0.000 1.000 91 S CB 1.280 64.508 63.200 0.048 0.000 0.935 91 S HN 0.757 nan 8.310 nan 0.000 0.551 92 R N -0.340 120.201 120.500 0.068 0.000 2.148 92 R HA -0.036 4.289 4.340 -0.025 0.000 0.227 92 R C 1.971 178.344 176.300 0.122 0.000 1.103 92 R CA 1.124 57.252 56.100 0.046 0.000 0.983 92 R CB -0.538 29.766 30.300 0.006 0.000 0.874 92 R HN 0.639 nan 8.270 nan 0.000 0.451 93 M N 1.390 121.127 119.600 0.228 0.000 2.175 93 M HA -0.093 4.372 4.480 -0.025 0.000 0.264 93 M C 1.166 177.540 176.300 0.124 0.000 1.063 93 M CA 1.677 57.124 55.300 0.244 0.000 1.119 93 M CB -0.118 32.574 32.600 0.152 0.000 1.377 93 M HN -0.059 nan 8.290 nan 0.000 0.415 94 D N -0.264 120.183 120.400 0.078 0.000 2.144 94 D HA -0.129 4.496 4.640 -0.025 0.000 0.200 94 D C 1.975 178.299 176.300 0.040 0.000 0.978 94 D CA 1.150 55.179 54.000 0.048 0.000 0.833 94 D CB -0.278 40.542 40.800 0.034 0.000 0.961 94 D HN 0.338 nan 8.370 nan 0.000 0.470 95 L N 1.188 122.432 121.223 0.035 0.000 2.027 95 L HA -0.064 4.261 4.340 -0.025 0.000 0.206 95 L C 2.228 179.109 176.870 0.019 0.000 1.074 95 L CA 1.655 56.505 54.840 0.016 0.000 0.745 95 L CB -0.732 41.325 42.059 -0.003 0.000 0.898 95 L HN -0.069 nan 8.230 nan 0.000 0.433 96 A N -0.427 122.411 122.820 0.029 0.000 1.865 96 A HA -0.263 4.042 4.320 -0.025 0.000 0.217 96 A C 2.339 179.959 177.584 0.060 0.000 1.191 96 A CA 2.201 54.264 52.037 0.043 0.000 0.623 96 A CB -0.571 18.493 19.000 0.108 0.000 0.826 96 A HN 0.504 nan 8.150 nan 0.000 0.444 97 K N -1.044 119.397 120.400 0.068 0.000 2.057 97 K HA -0.086 4.219 4.320 -0.025 0.000 0.207 97 K C 2.158 178.775 176.600 0.029 0.000 1.049 97 K CA 1.696 58.013 56.287 0.050 0.000 0.931 97 K CB -0.422 32.106 32.500 0.046 0.000 0.714 97 K HN 0.486 nan 8.250 nan 0.000 0.440 98 T N 1.512 116.081 114.554 0.024 0.000 2.674 98 T HA -0.097 4.238 4.350 -0.025 0.000 0.265 98 T C 1.551 176.256 174.700 0.009 0.000 1.039 98 T CA 1.386 63.494 62.100 0.013 0.000 1.150 98 T CB -0.210 68.666 68.868 0.014 0.000 0.864 98 T HN 0.189 nan 8.240 nan 0.000 0.427 99 N N 1.088 119.798 118.700 0.016 0.000 2.409 99 N HA 0.132 4.857 4.740 -0.025 0.000 0.179 99 N C 2.000 177.521 175.510 0.017 0.000 1.032 99 N CA 0.824 53.885 53.050 0.018 0.000 0.898 99 N CB -0.386 38.115 38.487 0.023 0.000 0.971 99 N HN 0.397 nan 8.380 nan 0.000 0.441 100 A N 1.577 124.410 122.820 0.023 0.000 1.902 100 A HA -0.148 4.157 4.320 -0.025 0.000 0.217 100 A C 2.130 179.711 177.584 -0.005 0.000 1.181 100 A CA 1.354 53.407 52.037 0.026 0.000 0.623 100 A CB -0.316 18.711 19.000 0.045 0.000 0.818 100 A HN 0.223 nan 8.150 nan 0.000 0.443 101 K N -0.592 119.798 120.400 -0.018 0.000 2.148 101 K HA -0.004 4.301 4.320 -0.025 0.000 0.204 101 K C 1.720 178.263 176.600 -0.096 0.000 1.050 101 K CA 1.335 57.591 56.287 -0.051 0.000 0.942 101 K CB -0.290 32.183 32.500 -0.045 0.000 0.724 101 K HN 0.557 nan 8.250 nan 0.000 0.446 102 I N 0.164 120.686 120.570 -0.079 0.000 2.162 102 I HA -0.240 3.915 4.170 -0.025 0.000 0.238 102 I C 2.154 178.203 176.117 -0.113 0.000 1.076 102 I CA 0.916 62.138 61.300 -0.130 0.000 1.353 102 I CB -0.251 37.735 38.000 -0.023 0.000 1.063 102 I HN -0.112 nan 8.210 nan 0.000 0.408 103 V N 1.180 121.101 119.914 0.012 0.000 2.343 103 V HA -0.225 3.880 4.120 -0.025 0.000 0.247 103 V C 2.563 178.665 176.094 0.013 0.000 1.051 103 V CA 2.202 64.545 62.300 0.072 0.000 1.036 103 V CB -1.496 30.361 31.823 0.056 0.000 0.654 103 V HN 0.608 nan 8.190 nan 0.000 0.451 104 G N -0.319 108.458 108.800 -0.038 0.000 2.418 104 G HA2 -0.307 3.638 3.960 -0.025 0.000 0.217 104 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.217 104 G C 1.635 176.479 174.900 -0.093 0.000 1.158 104 G CA 1.063 46.124 45.100 -0.065 0.000 0.771 104 G HN 0.515 nan 8.290 nan 0.000 0.545 105 K N -0.431 119.879 120.400 -0.149 0.000 2.057 105 K HA -0.096 4.208 4.320 -0.025 0.000 0.207 105 K C 2.150 178.661 176.600 -0.148 0.000 1.049 105 K CA 1.052 57.220 56.287 -0.198 0.000 0.931 105 K CB -0.383 31.923 32.500 -0.323 0.000 0.714 105 K HN 0.491 nan 8.250 nan 0.000 0.440 106 Y N 0.334 120.602 120.300 -0.054 0.000 2.242 106 Y HA -0.159 4.376 4.550 -0.025 0.000 0.291 106 Y C 2.494 178.346 175.900 -0.079 0.000 1.137 106 Y CA 0.517 58.585 58.100 -0.053 0.000 1.181 106 Y CB -0.058 38.378 38.460 -0.040 0.000 0.989 106 Y HN 0.253 nan 8.280 nan 0.000 0.527 107 A N 0.381 123.227 122.820 0.043 0.000 1.902 107 A HA -0.237 4.068 4.320 -0.025 0.000 0.217 107 A C 2.132 179.617 177.584 -0.166 0.000 1.181 107 A CA 1.916 53.896 52.037 -0.096 0.000 0.623 107 A CB -0.562 18.353 19.000 -0.142 0.000 0.818 107 A HN 0.404 nan 8.150 nan 0.000 0.443 108 K N -0.552 119.776 120.400 -0.120 0.000 2.057 108 K HA -0.136 4.169 4.320 -0.025 0.000 0.206 108 K C 1.783 178.340 176.600 -0.072 0.000 1.050 108 K CA 1.287 57.502 56.287 -0.120 0.000 0.935 108 K CB -0.042 32.400 32.500 -0.096 0.000 0.715 108 K HN 0.178 nan 8.250 nan 0.000 0.439 109 K N 0.772 121.158 120.400 -0.024 0.000 2.097 109 K HA -0.068 4.237 4.320 -0.025 0.000 0.205 109 K C 2.091 178.706 176.600 0.025 0.000 1.050 109 K CA 1.033 57.329 56.287 0.014 0.000 0.938 109 K CB -0.223 32.316 32.500 0.065 0.000 0.718 109 K HN 0.279 nan 8.250 nan 0.000 0.442 110 I N 1.116 121.700 120.570 0.024 0.000 2.179 110 I HA -0.245 3.910 4.170 -0.025 0.000 0.242 110 I C 2.319 178.482 176.117 0.077 0.000 1.088 110 I CA 1.186 62.516 61.300 0.049 0.000 1.357 110 I CB -0.381 37.651 38.000 0.054 0.000 1.051 110 I HN 0.027 nan 8.210 nan 0.000 0.409 111 A N 0.246 123.054 122.820 -0.020 0.000 2.070 111 A HA -0.201 4.104 4.320 -0.025 0.000 0.220 111 A C 2.098 179.725 177.584 0.071 0.000 1.159 111 A CA 1.474 53.529 52.037 0.030 0.000 0.656 111 A CB -0.558 18.295 19.000 -0.244 0.000 0.800 111 A HN 0.492 nan 8.150 nan 0.000 0.453 112 E N -0.593 119.624 120.200 0.028 0.000 2.285 112 E HA -0.068 4.267 4.350 -0.025 0.000 0.194 112 E C 1.433 178.056 176.600 0.039 0.000 0.997 112 E CA 0.600 57.015 56.400 0.026 0.000 0.845 112 E CB -0.022 29.683 29.700 0.009 0.000 0.782 112 E HN 0.563 nan 8.360 nan 0.000 0.491 113 I N 0.361 120.962 120.570 0.052 0.000 2.556 113 I HA 0.015 4.169 4.170 -0.025 0.000 0.251 113 I C 1.410 177.559 176.117 0.054 0.000 1.105 113 I CA 0.572 61.898 61.300 0.044 0.000 1.436 113 I CB -0.550 37.472 38.000 0.037 0.000 1.139 113 I HN 0.203 nan 8.210 nan 0.000 0.438 114 C N -1.531 117.823 119.300 0.091 0.000 3.320 114 C HA 0.502 4.947 4.460 -0.025 0.000 0.335 114 C C -0.746 174.314 174.990 0.115 0.000 1.430 114 C CA -1.121 57.941 59.018 0.073 0.000 1.271 114 C CB 1.891 29.650 27.740 0.033 0.000 1.609 114 C HN 0.418 nan 8.230 nan 0.000 0.457 115 D N 0.847 121.228 120.400 -0.031 0.000 2.193 115 D HA 0.633 5.258 4.640 -0.025 0.000 0.244 115 D C -0.379 175.732 176.300 -0.315 0.000 1.064 115 D CA 0.639 54.461 54.000 -0.297 0.000 0.845 115 D CB 1.931 42.568 40.800 -0.272 0.000 1.148 115 D HN 0.901 nan 8.370 nan 0.000 0.464 116 T N 1.901 116.141 114.554 -0.524 0.000 2.661 116 T HA 0.327 4.661 4.350 -0.025 0.000 0.305 116 T C -1.472 173.096 174.700 -0.221 0.000 1.441 116 T CA -0.676 61.288 62.100 -0.227 0.000 0.999 116 T CB 1.082 69.937 68.868 -0.021 0.000 1.650 116 T HN 0.289 nan 8.240 nan 0.000 0.489 117 K N 1.454 121.825 120.400 -0.048 0.000 2.159 117 K HA 0.671 4.976 4.320 -0.025 0.000 0.266 117 K C -0.764 175.833 176.600 -0.004 0.000 0.975 117 K CA -0.537 55.752 56.287 0.003 0.000 0.865 117 K CB 1.276 33.828 32.500 0.086 0.000 1.087 117 K HN 0.393 nan 8.250 nan 0.000 0.446 118 I N 3.322 123.843 120.570 -0.081 0.000 2.362 118 I HA 0.240 4.394 4.170 -0.025 0.000 0.289 118 I C -0.904 174.981 176.117 -0.386 0.000 0.994 118 I CA -0.790 60.445 61.300 -0.108 0.000 1.158 118 I CB 0.895 38.895 38.000 0.000 0.000 1.315 118 I HN 0.438 nan 8.210 nan 0.000 0.451 119 F N 8.039 127.730 119.950 -0.432 0.000 2.332 119 F HA 0.471 4.983 4.527 -0.025 0.000 0.368 119 F C -0.475 175.214 175.800 -0.185 0.000 1.110 119 F CA -1.246 56.487 58.000 -0.445 0.000 1.087 119 F CB 1.089 39.988 39.000 -0.168 0.000 1.235 119 F HN -0.007 nan 8.300 nan 0.000 0.470 120 V N 7.945 127.923 119.914 0.107 0.000 2.432 120 V HA 0.208 4.313 4.120 -0.025 0.000 0.275 120 V C 0.903 176.955 176.094 -0.071 0.000 1.043 120 V CA -0.259 62.038 62.300 -0.005 0.000 0.925 120 V CB 1.422 33.267 31.823 0.037 0.000 0.985 120 V HN 0.605 nan 8.190 nan 0.000 0.466 121 I N 2.180 122.661 120.570 -0.148 0.000 4.032 121 I HA 0.060 4.215 4.170 -0.025 0.000 0.313 121 I C 1.494 177.574 176.117 -0.063 0.000 1.272 121 I CA 0.670 61.875 61.300 -0.158 0.000 1.307 121 I CB -0.217 37.641 38.000 -0.237 0.000 1.155 121 I HN 0.718 nan 8.210 nan 0.000 0.431 122 T N 2.772 117.306 114.554 -0.033 0.000 2.928 122 T HA 0.071 4.406 4.350 -0.025 0.000 0.305 122 T C 0.388 175.101 174.700 0.021 0.000 1.035 122 T CA -0.009 62.091 62.100 0.001 0.000 1.145 122 T CB 0.512 69.390 68.868 0.017 0.000 0.963 122 T HN 0.056 nan 8.240 nan 0.000 0.545 123 N N 4.514 123.232 118.700 0.029 0.000 2.515 123 N HA 0.369 5.093 4.740 -0.025 0.000 0.279 123 N C -2.696 172.819 175.510 0.008 0.000 1.164 123 N CA -1.823 51.249 53.050 0.036 0.000 0.982 123 N CB 1.118 39.634 38.487 0.048 0.000 1.170 123 N HN 0.511 nan 8.380 nan 0.000 0.474 124 P HA 0.033 nan 4.420 nan 0.000 0.275 124 P C 1.179 178.493 177.300 0.024 0.000 1.276 124 P CA -0.140 62.942 63.100 -0.030 0.000 0.782 124 P CB 0.691 32.296 31.700 -0.158 0.000 0.851 125 V N 3.958 123.917 119.914 0.075 0.000 2.317 125 V HA -0.303 3.802 4.120 -0.025 0.000 0.251 125 V C 1.504 177.656 176.094 0.097 0.000 1.065 125 V CA 2.254 64.602 62.300 0.079 0.000 1.049 125 V CB -0.576 31.287 31.823 0.066 0.000 0.651 125 V HN 0.527 nan 8.190 nan 0.000 0.450 126 D N -0.537 119.921 120.400 0.098 0.000 2.144 126 D HA -0.127 4.498 4.640 -0.025 0.000 0.199 126 D C 2.120 178.496 176.300 0.126 0.000 0.984 126 D CA 1.769 55.836 54.000 0.112 0.000 0.834 126 D CB -0.103 40.748 40.800 0.086 0.000 0.955 126 D HN 0.495 nan 8.370 nan 0.000 0.465 127 V N 1.418 121.383 119.914 0.085 0.000 2.453 127 V HA -0.175 3.930 4.120 -0.025 0.000 0.247 127 V C 2.470 178.664 176.094 0.166 0.000 1.048 127 V CA 0.977 63.348 62.300 0.119 0.000 1.049 127 V CB -0.288 31.563 31.823 0.047 0.000 0.672 127 V HN 0.167 nan 8.190 nan 0.000 0.457 128 M N -0.133 119.532 119.600 0.109 0.000 2.296 128 M HA -0.096 4.369 4.480 -0.025 0.000 0.265 128 M C 2.203 178.563 176.300 0.101 0.000 1.064 128 M CA 1.547 56.902 55.300 0.093 0.000 1.109 128 M CB -1.452 31.184 32.600 0.061 0.000 1.396 128 M HN 0.391 nan 8.290 nan 0.000 0.430 129 T N -0.255 114.378 114.554 0.132 0.000 2.737 129 T HA -0.166 4.169 4.350 -0.025 0.000 0.265 129 T C 1.686 176.475 174.700 0.148 0.000 1.038 129 T CA 1.198 63.378 62.100 0.133 0.000 1.144 129 T CB -0.494 68.481 68.868 0.177 0.000 0.866 129 T HN 0.342 nan 8.240 nan 0.000 0.434 130 Y N 2.417 122.774 120.300 0.095 0.000 2.128 130 Y HA -0.208 4.326 4.550 -0.026 0.000 0.284 130 Y C 2.450 178.384 175.900 0.056 0.000 1.154 130 Y CA 1.840 60.003 58.100 0.105 0.000 1.149 130 Y CB -0.258 38.273 38.460 0.119 0.000 0.976 130 Y HN -0.035 nan 8.280 nan 0.000 0.505 131 K N 0.681 121.124 120.400 0.072 0.000 2.097 131 K HA -0.110 4.194 4.320 -0.025 0.000 0.206 131 K C 2.110 178.641 176.600 -0.115 0.000 1.049 131 K CA 1.524 57.788 56.287 -0.038 0.000 0.933 131 K CB -0.788 31.749 32.500 0.062 0.000 0.717 131 K HN 0.390 nan 8.250 nan 0.000 0.442 132 A N 0.270 123.047 122.820 -0.071 0.000 1.969 132 A HA -0.060 4.245 4.320 -0.025 0.000 0.218 132 A C 2.044 179.528 177.584 -0.167 0.000 1.169 132 A CA 1.381 53.358 52.037 -0.099 0.000 0.635 132 A CB -0.574 18.396 19.000 -0.049 0.000 0.810 132 A HN 0.357 nan 8.150 nan 0.000 0.445 133 L N -0.251 120.872 121.223 -0.165 0.000 2.072 133 L HA -0.047 4.278 4.340 -0.025 0.000 0.205 133 L C 2.316 179.023 176.870 -0.273 0.000 1.079 133 L CA 1.732 56.458 54.840 -0.190 0.000 0.752 133 L CB -0.506 41.453 42.059 -0.167 0.000 0.906 133 L HN 0.126 nan 8.230 nan 0.000 0.436 134 V N -0.131 119.566 119.914 -0.363 0.000 2.307 134 V HA -0.239 3.865 4.120 -0.025 0.000 0.245 134 V C 2.119 178.076 176.094 -0.227 0.000 1.045 134 V CA 1.985 64.085 62.300 -0.333 0.000 1.024 134 V CB -0.697 30.877 31.823 -0.415 0.000 0.651 134 V HN 0.422 nan 8.190 nan 0.000 0.449 135 D N -0.085 120.188 120.400 -0.212 0.000 2.234 135 D HA -0.070 4.555 4.640 -0.025 0.000 0.205 135 D C 2.370 178.525 176.300 -0.242 0.000 0.962 135 D CA 1.443 55.333 54.000 -0.183 0.000 0.855 135 D CB -0.072 40.640 40.800 -0.147 0.000 0.951 135 D HN 0.589 nan 8.370 nan 0.000 0.500 136 S N 0.011 115.502 115.700 -0.349 0.000 2.446 136 S HA -0.022 4.432 4.470 -0.025 0.000 0.225 136 S C 1.003 175.309 174.600 -0.490 0.000 1.016 136 S CA 0.215 58.044 58.200 -0.618 0.000 0.943 136 S CB 0.038 62.589 63.200 -1.083 0.000 0.786 136 S HN 0.138 nan 8.310 nan 0.000 0.508 137 K N 0.033 120.273 120.400 -0.266 0.000 3.281 137 K HA -0.118 4.187 4.320 -0.025 0.000 0.295 137 K C -0.823 175.821 176.600 0.073 0.000 1.233 137 K CA 0.509 56.736 56.287 -0.100 0.000 0.866 137 K CB -1.999 30.463 32.500 -0.064 0.000 1.265 137 K HN 0.349 nan 8.250 nan 0.000 0.482 138 F N 1.954 121.859 119.950 -0.074 0.000 2.399 138 F HA 0.166 4.678 4.527 -0.026 0.000 0.313 138 F C 1.631 177.391 175.800 -0.067 0.000 1.202 138 F CA -1.030 56.935 58.000 -0.057 0.000 1.192 138 F CB 0.351 39.323 39.000 -0.047 0.000 1.256 138 F HN -0.098 nan 8.300 nan 0.000 0.558 139 E N 0.786 121.068 120.200 0.136 0.000 2.390 139 E HA 0.031 4.366 4.350 -0.025 0.000 0.261 139 E C 1.212 177.846 176.600 0.057 0.000 1.076 139 E CA -0.232 56.197 56.400 0.048 0.000 0.905 139 E CB 0.516 30.224 29.700 0.014 0.000 0.984 139 E HN 0.534 nan 8.360 nan 0.000 0.427 140 R N 1.531 122.045 120.500 0.025 0.000 2.249 140 R HA -0.182 4.143 4.340 -0.025 0.000 0.230 140 R C 0.998 177.380 176.300 0.137 0.000 1.121 140 R CA 1.973 58.110 56.100 0.062 0.000 0.997 140 R CB -0.580 29.778 30.300 0.096 0.000 0.867 140 R HN 0.527 nan 8.270 nan 0.000 0.465 141 N N -0.002 118.763 118.700 0.109 0.000 2.373 141 N HA -0.088 4.637 4.740 -0.025 0.000 0.181 141 N C 1.173 176.787 175.510 0.175 0.000 1.082 141 N CA 0.023 53.142 53.050 0.114 0.000 0.885 141 N CB 0.244 38.762 38.487 0.052 0.000 0.977 141 N HN 0.371 nan 8.380 nan 0.000 0.462 142 Q N 0.010 119.906 119.800 0.160 0.000 2.408 142 Q HA 0.213 4.538 4.340 -0.025 0.000 0.205 142 Q C -0.488 175.616 176.000 0.173 0.000 0.919 142 Q CA 0.198 56.095 55.803 0.156 0.000 0.932 142 Q CB 1.158 29.889 28.738 -0.011 0.000 1.058 142 Q HN 0.193 nan 8.270 nan 0.000 0.517 143 V N 1.706 121.737 119.914 0.196 0.000 2.487 143 V HA 0.523 4.628 4.120 -0.025 0.000 0.298 143 V C -0.814 175.364 176.094 0.140 0.000 1.028 143 V CA -0.854 61.464 62.300 0.029 0.000 0.860 143 V CB 0.854 32.719 31.823 0.070 0.000 0.991 143 V HN 0.207 nan 8.190 nan 0.000 0.427 144 F N 1.590 121.609 119.950 0.115 0.000 2.711 144 F HA 0.992 5.505 4.527 -0.023 0.000 0.313 144 F C 0.038 175.967 175.800 0.214 0.000 1.141 144 F CA -0.984 57.083 58.000 0.112 0.000 0.941 144 F CB 1.599 40.602 39.000 0.005 0.000 1.349 144 F HN 0.663 nan 8.300 nan 0.000 0.464 145 G N 0.344 109.407 108.800 0.438 0.000 2.563 145 G HA2 0.489 4.434 3.960 -0.025 0.000 0.302 145 G HA3 0.489 4.434 3.960 -0.025 0.000 0.302 145 G C -0.487 174.700 174.900 0.478 0.000 1.301 145 G CA -0.923 44.428 45.100 0.418 0.000 0.965 145 G HN 0.923 nan 8.290 nan 0.000 0.480 146 L N 1.706 123.215 121.223 0.476 0.000 2.089 146 L HA 0.050 4.375 4.340 -0.025 0.000 0.213 146 L C 2.211 179.193 176.870 0.186 0.000 1.079 146 L CA 3.179 58.242 54.840 0.372 0.000 0.758 146 L CB -0.844 41.283 42.059 0.112 0.000 0.891 146 L HN 1.497 nan 8.230 nan 0.000 0.433 147 G N -1.466 107.385 108.800 0.085 0.000 2.611 147 G HA2 -0.471 3.473 3.960 -0.025 0.000 0.301 147 G HA3 -0.471 3.473 3.960 -0.025 0.000 0.301 147 G C 0.673 175.564 174.900 -0.014 0.000 1.233 147 G CA 1.177 46.311 45.100 0.056 0.000 0.993 147 G HN 0.793 nan 8.290 nan 0.000 0.553 148 T N -2.747 111.859 114.554 0.087 0.000 3.244 148 T HA 0.382 4.717 4.350 -0.025 0.000 0.254 148 T C 1.342 176.113 174.700 0.118 0.000 1.024 148 T CA 1.147 63.310 62.100 0.104 0.000 0.920 148 T CB 0.360 69.286 68.868 0.096 0.000 1.042 148 T HN 0.849 nan 8.240 nan 0.000 0.572 149 H N 1.633 120.724 119.070 0.034 0.000 2.321 149 H HA 0.061 4.600 4.556 -0.028 0.000 0.300 149 H C 1.799 177.160 175.328 0.055 0.000 1.087 149 H CA 1.478 57.556 56.048 0.049 0.000 1.319 149 H CB -0.435 29.368 29.762 0.069 0.000 1.379 149 H HN 0.330 nan 8.280 nan 0.000 0.501 150 L N 0.493 121.666 121.223 -0.083 0.000 2.156 150 L HA -0.071 4.254 4.340 -0.025 0.000 0.208 150 L C 1.464 178.318 176.870 -0.027 0.000 1.095 150 L CA 1.714 56.483 54.840 -0.118 0.000 0.770 150 L CB -0.580 41.463 42.059 -0.027 0.000 0.914 150 L HN 0.268 nan 8.230 nan 0.000 0.439 151 D N -0.629 119.796 120.400 0.040 0.000 2.117 151 D HA -0.180 4.445 4.640 -0.025 0.000 0.197 151 D C 2.330 178.671 176.300 0.067 0.000 0.987 151 D CA 1.700 55.745 54.000 0.074 0.000 0.829 151 D CB -0.200 40.662 40.800 0.104 0.000 0.961 151 D HN 0.563 nan 8.370 nan 0.000 0.460 152 S N 0.481 116.213 115.700 0.053 0.000 2.402 152 S HA -0.080 4.375 4.470 -0.025 0.000 0.229 152 S C 2.285 176.942 174.600 0.096 0.000 1.021 152 S CA 0.479 58.740 58.200 0.102 0.000 0.974 152 S CB -0.646 62.607 63.200 0.088 0.000 0.800 152 S HN 0.226 nan 8.310 nan 0.000 0.484 153 L N 0.786 122.001 121.223 -0.014 0.000 2.093 153 L HA 0.039 4.364 4.340 -0.025 0.000 0.208 153 L C 3.146 180.034 176.870 0.029 0.000 1.085 153 L CA 1.394 56.216 54.840 -0.030 0.000 0.755 153 L CB -0.444 41.539 42.059 -0.126 0.000 0.904 153 L HN 0.328 nan 8.230 nan 0.000 0.435 154 R N -0.380 120.154 120.500 0.057 0.000 2.096 154 R HA -0.209 4.116 4.340 -0.025 0.000 0.235 154 R C 2.357 178.748 176.300 0.152 0.000 1.127 154 R CA 1.479 57.629 56.100 0.084 0.000 0.968 154 R CB -0.249 30.101 30.300 0.084 0.000 0.861 154 R HN 0.163 nan 8.270 nan 0.000 0.440 155 F N 1.903 121.853 119.950 0.001 0.000 2.171 155 F HA -0.139 4.369 4.527 -0.031 0.000 0.300 155 F C 2.199 178.007 175.800 0.013 0.000 1.090 155 F CA 1.545 59.550 58.000 0.010 0.000 1.293 155 F CB -0.268 38.737 39.000 0.009 0.000 1.013 155 F HN -0.078 nan 8.300 nan 0.000 0.486 156 K N -0.032 120.381 120.400 0.022 0.000 2.026 156 K HA -0.143 4.162 4.320 -0.025 0.000 0.208 156 K C 1.994 178.549 176.600 -0.075 0.000 1.048 156 K CA 1.887 58.129 56.287 -0.074 0.000 0.929 156 K CB -0.420 32.072 32.500 -0.013 0.000 0.713 156 K HN 0.192 nan 8.250 nan 0.000 0.439 157 V N 1.373 121.273 119.914 -0.024 0.000 2.343 157 V HA -0.244 3.861 4.120 -0.025 0.000 0.247 157 V C 2.481 178.569 176.094 -0.010 0.000 1.051 157 V CA 1.962 64.253 62.300 -0.016 0.000 1.036 157 V CB -0.697 31.127 31.823 0.002 0.000 0.654 157 V HN 0.511 nan 8.190 nan 0.000 0.451 158 A N -0.092 122.722 122.820 -0.009 0.000 1.902 158 A HA -0.148 4.157 4.320 -0.025 0.000 0.217 158 A C 2.173 179.761 177.584 0.007 0.000 1.181 158 A CA 1.837 53.880 52.037 0.010 0.000 0.623 158 A CB -0.488 18.534 19.000 0.037 0.000 0.818 158 A HN 0.511 nan 8.150 nan 0.000 0.443 159 I N -0.341 120.162 120.570 -0.112 0.000 2.252 159 I HA -0.234 3.921 4.170 -0.025 0.000 0.245 159 I C 2.961 179.156 176.117 0.130 0.000 1.102 159 I CA 0.954 62.239 61.300 -0.026 0.000 1.385 159 I CB -0.378 37.454 38.000 -0.280 0.000 1.064 159 I HN 0.348 nan 8.210 nan 0.000 0.414 160 A N 0.869 123.697 122.820 0.013 0.000 1.902 160 A HA -0.272 4.033 4.320 -0.025 0.000 0.217 160 A C 2.272 179.901 177.584 0.074 0.000 1.181 160 A CA 2.033 54.084 52.037 0.024 0.000 0.623 160 A CB -0.444 18.540 19.000 -0.028 0.000 0.818 160 A HN 0.247 nan 8.150 nan 0.000 0.443 161 K N -0.872 119.570 120.400 0.071 0.000 2.097 161 K HA -0.088 4.216 4.320 -0.025 0.000 0.205 161 K C 1.560 178.217 176.600 0.094 0.000 1.050 161 K CA 1.555 57.880 56.287 0.063 0.000 0.938 161 K CB -0.632 31.903 32.500 0.058 0.000 0.718 161 K HN 0.372 nan 8.250 nan 0.000 0.442 162 F N -0.407 119.555 119.950 0.021 0.000 2.146 162 F HA -0.008 4.500 4.527 -0.031 0.000 0.298 162 F C 1.335 177.063 175.800 -0.120 0.000 1.096 162 F CA 1.264 59.239 58.000 -0.042 0.000 1.275 162 F CB -0.105 38.873 39.000 -0.037 0.000 1.008 162 F HN -0.009 nan 8.300 nan 0.000 0.480 163 F N 0.458 120.370 119.950 -0.063 0.000 2.743 163 F HA 0.263 4.792 4.527 0.003 0.000 0.297 163 F C 1.884 177.584 175.800 -0.166 0.000 1.131 163 F CA 0.737 58.636 58.000 -0.169 0.000 1.426 163 F CB -0.631 38.268 39.000 -0.168 0.000 1.116 163 F HN 0.059 nan 8.300 nan 0.000 0.583 164 G N 1.365 110.175 108.800 0.017 0.000 2.246 164 G HA2 -0.147 3.798 3.960 -0.025 0.000 0.273 164 G HA3 -0.147 3.798 3.960 -0.025 0.000 0.273 164 G C -0.125 174.785 174.900 0.018 0.000 1.055 164 G CA 0.219 45.310 45.100 -0.015 0.000 0.851 164 G HN 0.507 nan 8.290 nan 0.000 0.500 165 V N -3.519 116.417 119.914 0.036 0.000 3.046 165 V HA 0.780 4.885 4.120 -0.025 0.000 0.316 165 V C 0.870 176.990 176.094 0.044 0.000 1.104 165 V CA -1.741 60.583 62.300 0.039 0.000 1.006 165 V CB 1.828 33.659 31.823 0.014 0.000 1.058 165 V HN 0.478 nan 8.190 nan 0.000 0.440 166 H N 1.220 120.282 119.070 -0.013 0.000 2.897 166 H HA 0.120 4.659 4.556 -0.028 0.000 0.347 166 H C 0.984 176.300 175.328 -0.021 0.000 1.068 166 H CA 0.966 57.007 56.048 -0.012 0.000 1.426 166 H CB 1.441 31.197 29.762 -0.009 0.000 1.410 166 H HN 0.839 nan 8.280 nan 0.000 0.597 167 I N 3.784 124.280 120.570 -0.123 0.000 2.248 167 I HA -0.297 3.858 4.170 -0.025 0.000 0.248 167 I C 1.517 177.717 176.117 0.138 0.000 1.107 167 I CA 1.549 62.846 61.300 -0.005 0.000 1.373 167 I CB -0.294 37.657 38.000 -0.082 0.000 1.055 167 I HN 0.624 nan 8.210 nan 0.000 0.418 168 D N 0.529 121.162 120.400 0.387 0.000 2.221 168 D HA -0.157 4.468 4.640 -0.025 0.000 0.204 168 D C 1.949 178.289 176.300 0.067 0.000 0.982 168 D CA 0.905 55.011 54.000 0.175 0.000 0.857 168 D CB -0.216 40.621 40.800 0.062 0.000 0.934 168 D HN 0.469 nan 8.370 nan 0.000 0.475 169 E N -0.064 120.177 120.200 0.069 0.000 2.482 169 E HA 0.017 4.352 4.350 -0.025 0.000 0.196 169 E C 0.140 176.715 176.600 -0.042 0.000 1.047 169 E CA 0.137 56.539 56.400 0.003 0.000 0.869 169 E CB 0.651 30.353 29.700 0.003 0.000 0.836 169 E HN 0.117 nan 8.360 nan 0.000 0.520 170 V N 1.747 121.635 119.914 -0.043 0.000 2.398 170 V HA 0.371 4.476 4.120 -0.025 0.000 0.286 170 V C -0.103 175.958 176.094 -0.055 0.000 1.026 170 V CA -0.810 61.436 62.300 -0.091 0.000 0.868 170 V CB 1.739 33.489 31.823 -0.122 0.000 0.982 170 V HN -0.061 nan 8.190 nan 0.000 0.443 171 R N 2.771 123.235 120.500 -0.059 0.000 2.483 171 R HA 0.734 5.059 4.340 -0.025 0.000 0.303 171 R C -0.665 175.624 176.300 -0.019 0.000 0.987 171 R CA -0.009 56.078 56.100 -0.022 0.000 0.881 171 R CB 1.695 31.989 30.300 -0.011 0.000 1.177 171 R HN 0.872 nan 8.270 nan 0.000 0.451 172 T N 2.285 116.850 114.554 0.018 0.000 2.681 172 T HA 0.806 5.140 4.350 -0.025 0.000 0.296 172 T C -1.766 173.010 174.700 0.127 0.000 1.157 172 T CA -0.717 61.427 62.100 0.072 0.000 1.025 172 T CB 0.819 69.732 68.868 0.074 0.000 1.441 172 T HN 0.750 nan 8.240 nan 0.000 0.504 173 R N 0.626 121.234 120.500 0.179 0.000 2.709 173 R HA 0.653 4.978 4.340 -0.025 0.000 0.270 173 R C -2.023 174.315 176.300 0.062 0.000 1.038 173 R CA -0.941 55.233 56.100 0.123 0.000 0.872 173 R CB 0.542 30.880 30.300 0.063 0.000 1.259 173 R HN 0.540 nan 8.270 nan 0.000 0.473 174 I N 3.179 123.744 120.570 -0.008 0.000 2.465 174 I HA 0.487 4.642 4.170 -0.025 0.000 0.291 174 I C 0.163 176.235 176.117 -0.075 0.000 1.014 174 I CA -1.117 60.119 61.300 -0.106 0.000 1.093 174 I CB 1.967 39.868 38.000 -0.164 0.000 1.267 174 I HN 0.601 nan 8.210 nan 0.000 0.431 175 I N 2.137 122.630 120.570 -0.128 0.000 3.237 175 I HA 1.037 5.192 4.170 -0.025 0.000 0.308 175 I C 0.557 176.659 176.117 -0.025 0.000 1.093 175 I CA -0.517 60.698 61.300 -0.141 0.000 1.001 175 I CB 1.764 39.510 38.000 -0.424 0.000 1.245 175 I HN 0.712 nan 8.210 nan 0.000 0.485 176 G N 1.589 110.471 108.800 0.138 0.000 2.482 176 G HA2 -0.183 3.762 3.960 -0.025 0.000 0.214 176 G HA3 -0.183 3.762 3.960 -0.025 0.000 0.214 176 G C -0.659 174.324 174.900 0.139 0.000 1.271 176 G CA 0.066 45.319 45.100 0.255 0.000 0.944 176 G HN 1.106 nan 8.290 nan 0.000 0.568 177 E N 0.193 120.449 120.200 0.092 0.000 2.338 177 E HA 0.311 4.645 4.350 -0.025 0.000 0.272 177 E C -0.015 176.635 176.600 0.084 0.000 1.029 177 E CA -0.409 56.033 56.400 0.070 0.000 0.872 177 E CB 0.361 30.077 29.700 0.026 0.000 1.015 177 E HN 0.633 nan 8.360 nan 0.000 0.417 178 H N 3.725 122.801 119.070 0.010 0.000 3.198 178 H HA 0.343 4.883 4.556 -0.027 0.000 0.255 178 H C -0.242 175.077 175.328 -0.015 0.000 1.729 178 H CA 0.836 56.888 56.048 0.006 0.000 1.495 178 H CB -0.414 29.361 29.762 0.022 0.000 1.807 178 H HN 0.597 nan 8.280 nan 0.000 0.554 179 G N 2.298 110.992 108.800 -0.177 0.000 2.435 179 G HA2 -0.013 3.932 3.960 -0.025 0.000 0.296 179 G HA3 -0.013 3.932 3.960 -0.025 0.000 0.296 179 G C -0.012 174.819 174.900 -0.116 0.000 1.240 179 G CA -0.194 44.792 45.100 -0.191 0.000 0.872 179 G HN 0.422 nan 8.290 nan 0.000 0.480 180 D N -0.695 119.655 120.400 -0.083 0.000 2.350 180 D HA -0.024 4.601 4.640 -0.025 0.000 0.216 180 D C 1.795 178.073 176.300 -0.036 0.000 0.968 180 D CA 1.631 55.597 54.000 -0.056 0.000 0.894 180 D CB 0.093 40.869 40.800 -0.040 0.000 0.909 180 D HN 0.508 nan 8.370 nan 0.000 0.520 181 S N -0.012 115.674 115.700 -0.024 0.000 2.573 181 S HA 0.181 4.636 4.470 -0.025 0.000 0.244 181 S C 0.783 175.385 174.600 0.003 0.000 0.984 181 S CA -0.991 57.206 58.200 -0.004 0.000 1.001 181 S CB -1.040 62.166 63.200 0.011 0.000 0.788 181 S HN 0.405 nan 8.310 nan 0.000 0.456 182 M N 0.448 120.036 119.600 -0.019 0.000 2.245 182 M HA 0.516 4.980 4.480 -0.025 0.000 0.330 182 M C -0.943 175.330 176.300 -0.045 0.000 1.098 182 M CA -0.397 54.889 55.300 -0.023 0.000 1.172 182 M CB 0.456 33.026 32.600 -0.050 0.000 1.467 182 M HN -0.053 nan 8.290 nan 0.000 0.454 183 V N 3.178 123.059 119.914 -0.054 0.000 2.376 183 V HA 0.435 4.540 4.120 -0.025 0.000 0.287 183 V C -2.181 173.827 176.094 -0.143 0.000 1.015 183 V CA -1.503 60.752 62.300 -0.076 0.000 0.834 183 V CB 1.279 33.082 31.823 -0.034 0.000 1.001 183 V HN 0.762 nan 8.190 nan 0.000 0.428 184 P HA 0.231 nan 4.420 nan 0.000 0.276 184 P C -0.556 176.708 177.300 -0.059 0.000 1.235 184 P CA -0.113 62.840 63.100 -0.245 0.000 0.772 184 P CB 1.289 32.747 31.700 -0.404 0.000 0.871 185 L N 4.547 125.767 121.223 -0.006 0.000 2.397 185 L HA 0.102 4.427 4.340 -0.025 0.000 0.263 185 L C 1.375 178.299 176.870 0.091 0.000 1.136 185 L CA -0.632 54.220 54.840 0.021 0.000 1.019 185 L CB 0.220 42.267 42.059 -0.020 0.000 1.352 185 L HN 0.256 nan 8.230 nan 0.000 0.420 186 L N 1.008 122.303 121.223 0.121 0.000 2.275 186 L HA -0.161 4.164 4.340 -0.025 0.000 0.215 186 L C 2.628 179.511 176.870 0.021 0.000 1.119 186 L CA 1.530 56.441 54.840 0.119 0.000 0.790 186 L CB -0.713 41.474 42.059 0.213 0.000 0.919 186 L HN 0.671 nan 8.230 nan 0.000 0.443 187 S N -1.205 114.512 115.700 0.027 0.000 2.515 187 S HA 0.106 4.560 4.470 -0.025 0.000 0.231 187 S C 1.344 175.941 174.600 -0.005 0.000 0.987 187 S CA 0.455 58.656 58.200 0.003 0.000 0.936 187 S CB -0.185 63.027 63.200 0.019 0.000 0.766 187 S HN 0.262 nan 8.310 nan 0.000 0.528 188 A N 0.761 123.584 122.820 0.006 0.000 2.855 188 A HA 0.583 4.888 4.320 -0.025 0.000 0.301 188 A C 0.028 177.616 177.584 0.007 0.000 1.076 188 A CA -0.537 51.503 52.037 0.005 0.000 1.004 188 A CB 0.215 19.224 19.000 0.014 0.000 1.152 188 A HN 0.277 nan 8.150 nan 0.000 0.531 189 T N 1.595 116.138 114.554 -0.017 0.000 2.809 189 T HA 0.559 4.894 4.350 -0.025 0.000 0.284 189 T C -0.120 174.529 174.700 -0.085 0.000 0.992 189 T CA -0.224 61.852 62.100 -0.041 0.000 0.957 189 T CB 1.277 70.123 68.868 -0.036 0.000 0.942 189 T HN 0.546 nan 8.240 nan 0.000 0.439 190 S N 3.097 118.748 115.700 -0.082 0.000 2.566 190 S HA 0.810 5.265 4.470 -0.025 0.000 0.298 190 S C -0.839 173.689 174.600 -0.120 0.000 1.083 190 S CA -1.003 57.153 58.200 -0.073 0.000 0.978 190 S CB 1.273 64.452 63.200 -0.035 0.000 1.073 190 S HN 0.470 nan 8.310 nan 0.000 0.491 191 I N 1.751 122.261 120.570 -0.099 0.000 2.411 191 I HA 0.480 4.635 4.170 -0.025 0.000 0.284 191 I C 1.157 177.267 176.117 -0.012 0.000 1.012 191 I CA 0.066 61.258 61.300 -0.180 0.000 1.119 191 I CB 0.085 37.773 38.000 -0.520 0.000 1.261 191 I HN 1.222 nan 8.210 nan 0.000 0.448 192 G N 4.682 113.469 108.800 -0.021 0.000 2.203 192 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.263 192 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.263 192 G C 1.064 175.979 174.900 0.025 0.000 1.012 192 G CA 0.724 45.834 45.100 0.018 0.000 0.749 192 G HN 1.588 nan 8.290 nan 0.000 0.512 193 G N -1.529 107.277 108.800 0.010 0.000 2.225 193 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.254 193 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.254 193 G C 0.459 175.367 174.900 0.013 0.000 0.988 193 G CA 0.420 45.523 45.100 0.005 0.000 0.625 193 G HN 1.359 nan 8.290 nan 0.000 0.527 194 I N 2.598 123.199 120.570 0.051 0.000 2.395 194 I HA 0.318 4.473 4.170 -0.025 0.000 0.289 194 I C -1.934 174.223 176.117 0.067 0.000 1.023 194 I CA -2.283 59.046 61.300 0.049 0.000 1.350 194 I CB 1.234 39.277 38.000 0.071 0.000 1.409 194 I HN -0.144 nan 8.210 nan 0.000 0.507 195 P HA 0.012 nan 4.420 nan 0.000 0.264 195 P C 0.913 178.212 177.300 -0.002 0.000 1.193 195 P CA 0.208 63.286 63.100 -0.037 0.000 0.763 195 P CB 0.663 32.322 31.700 -0.068 0.000 0.810 196 I N 2.648 123.166 120.570 -0.086 0.000 2.530 196 I HA -0.326 3.828 4.170 -0.025 0.000 0.257 196 I C 1.348 177.310 176.117 -0.259 0.000 1.179 196 I CA 1.605 62.835 61.300 -0.117 0.000 1.440 196 I CB 0.144 37.941 38.000 -0.337 0.000 1.087 196 I HN 0.336 nan 8.210 nan 0.000 0.440 197 Q N 0.829 120.365 119.800 -0.440 0.000 2.291 197 Q HA -0.150 4.175 4.340 -0.025 0.000 0.206 197 Q C 1.597 177.572 176.000 -0.041 0.000 0.976 197 Q CA 1.118 56.681 55.803 -0.400 0.000 0.875 197 Q CB -0.171 28.437 28.738 -0.217 0.000 0.927 197 Q HN 0.427 nan 8.270 nan 0.000 0.450 198 K N -0.474 119.885 120.400 -0.068 0.000 2.505 198 K HA 0.095 4.399 4.320 -0.025 0.000 0.192 198 K C -0.644 175.808 176.600 -0.247 0.000 1.025 198 K CA -0.042 56.148 56.287 -0.161 0.000 1.086 198 K CB 0.267 32.595 32.500 -0.287 0.000 0.840 198 K HN 0.093 nan 8.250 nan 0.000 0.514 199 F N 0.474 120.505 119.950 0.135 0.000 2.443 199 F HA 0.143 4.634 4.527 -0.061 0.000 0.335 199 F C 1.628 177.593 175.800 0.275 0.000 1.104 199 F CA -0.872 57.268 58.000 0.233 0.000 1.013 199 F CB 1.506 40.748 39.000 0.404 0.000 1.136 199 F HN -0.070 nan 8.300 nan 0.000 0.470 200 E N 2.223 122.637 120.200 0.357 0.000 2.150 200 E HA -0.176 4.159 4.350 -0.025 0.000 0.193 200 E C 2.105 178.858 176.600 0.254 0.000 0.985 200 E CA 0.992 57.540 56.400 0.248 0.000 0.814 200 E CB 0.117 29.909 29.700 0.154 0.000 0.752 200 E HN 0.643 nan 8.360 nan 0.000 0.466 201 R N -0.417 120.253 120.500 0.282 0.000 2.189 201 R HA -0.134 4.190 4.340 -0.025 0.000 0.223 201 R C 1.990 178.441 176.300 0.251 0.000 1.092 201 R CA 0.909 57.088 56.100 0.132 0.000 0.989 201 R CB -0.329 29.872 30.300 -0.164 0.000 0.876 201 R HN 0.233 nan 8.270 nan 0.000 0.457 202 F N 2.041 122.176 119.950 0.308 0.000 2.202 202 F HA -0.235 4.305 4.527 0.022 0.000 0.301 202 F C 2.019 177.921 175.800 0.170 0.000 1.082 202 F CA 1.524 59.725 58.000 0.335 0.000 1.313 202 F CB -0.203 39.017 39.000 0.367 0.000 1.024 202 F HN -0.112 nan 8.300 nan 0.000 0.495 203 K N 1.161 121.547 120.400 -0.023 0.000 2.209 203 K HA -0.179 4.126 4.320 -0.025 0.000 0.204 203 K C 1.142 177.651 176.600 -0.153 0.000 1.048 203 K CA 1.779 57.966 56.287 -0.167 0.000 0.940 203 K CB -0.311 32.182 32.500 -0.012 0.000 0.729 203 K HN 0.498 nan 8.250 nan 0.000 0.451 204 E N 0.658 120.831 120.200 -0.046 0.000 2.476 204 E HA 0.016 4.351 4.350 -0.025 0.000 0.196 204 E C -0.258 176.257 176.600 -0.141 0.000 1.029 204 E CA -0.408 55.988 56.400 -0.007 0.000 0.896 204 E CB 0.200 29.980 29.700 0.134 0.000 1.012 204 E HN 0.010 nan 8.360 nan 0.000 0.475 205 L N 2.645 123.663 121.223 -0.341 0.000 2.477 205 L HA 0.105 4.430 4.340 -0.025 0.000 0.272 205 L C -2.277 174.316 176.870 -0.461 0.000 1.157 205 L CA -1.488 52.920 54.840 -0.719 0.000 0.889 205 L CB 0.447 42.291 42.059 -0.359 0.000 1.158 205 L HN -0.197 nan 8.230 nan 0.000 0.473 206 P HA 0.077 nan 4.420 nan 0.000 0.225 206 P C 0.977 178.200 177.300 -0.129 0.000 1.768 206 P CA -0.068 62.896 63.100 -0.226 0.000 0.943 206 P CB 0.000 31.594 31.700 -0.177 0.000 1.936 207 I N 1.061 121.573 120.570 -0.095 0.000 2.145 207 I HA -0.325 3.830 4.170 -0.025 0.000 0.244 207 I C 1.348 177.478 176.117 0.021 0.000 1.075 207 I CA 2.063 63.377 61.300 0.022 0.000 1.332 207 I CB -0.298 37.726 38.000 0.040 0.000 1.033 207 I HN 0.036 nan 8.210 nan 0.000 0.410 208 D N 0.220 120.612 120.400 -0.014 0.000 2.104 208 D HA -0.188 4.437 4.640 -0.025 0.000 0.194 208 D C 2.155 178.451 176.300 -0.007 0.000 0.994 208 D CA 1.455 55.447 54.000 -0.013 0.000 0.830 208 D CB -0.243 40.544 40.800 -0.021 0.000 0.959 208 D HN 0.446 nan 8.370 nan 0.000 0.452 209 E N 0.269 120.462 120.200 -0.011 0.000 2.077 209 E HA -0.071 4.264 4.350 -0.025 0.000 0.193 209 E C 2.307 178.918 176.600 0.018 0.000 0.989 209 E CA 0.397 56.795 56.400 -0.002 0.000 0.800 209 E CB -0.213 29.482 29.700 -0.009 0.000 0.746 209 E HN 0.340 nan 8.360 nan 0.000 0.452 210 I N 0.461 121.053 120.570 0.037 0.000 2.179 210 I HA -0.246 3.909 4.170 -0.025 0.000 0.242 210 I C 1.884 178.054 176.117 0.089 0.000 1.088 210 I CA 0.702 62.059 61.300 0.094 0.000 1.357 210 I CB -0.268 37.837 38.000 0.175 0.000 1.051 210 I HN 0.132 nan 8.210 nan 0.000 0.409 211 I N 0.833 121.431 120.570 0.047 0.000 2.286 211 I HA -0.257 3.898 4.170 -0.025 0.000 0.248 211 I C 2.451 178.555 176.117 -0.022 0.000 1.115 211 I CA 1.662 62.944 61.300 -0.030 0.000 1.392 211 I CB -1.234 36.723 38.000 -0.072 0.000 1.065 211 I HN 0.352 nan 8.210 nan 0.000 0.418 212 E N 0.423 120.617 120.200 -0.009 0.000 2.118 212 E HA -0.287 4.048 4.350 -0.025 0.000 0.195 212 E C 1.765 178.363 176.600 -0.004 0.000 0.992 212 E CA 1.710 58.103 56.400 -0.011 0.000 0.804 212 E CB -0.126 29.571 29.700 -0.006 0.000 0.741 212 E HN 0.501 nan 8.360 nan 0.000 0.458 213 D N -0.106 120.302 120.400 0.012 0.000 2.117 213 D HA -0.129 4.496 4.640 -0.025 0.000 0.198 213 D C 1.869 178.181 176.300 0.020 0.000 0.982 213 D CA 0.873 54.886 54.000 0.021 0.000 0.828 213 D CB 0.203 41.026 40.800 0.038 0.000 0.967 213 D HN -0.056 nan 8.370 nan 0.000 0.464 214 V N 0.387 120.314 119.914 0.023 0.000 2.427 214 V HA -0.177 3.928 4.120 -0.025 0.000 0.248 214 V C 2.319 178.406 176.094 -0.013 0.000 1.051 214 V CA 1.582 63.892 62.300 0.018 0.000 1.048 214 V CB -0.445 31.382 31.823 0.006 0.000 0.666 214 V HN 0.211 nan 8.190 nan 0.000 0.456 215 K N 0.447 120.826 120.400 -0.036 0.000 2.097 215 K HA -0.141 4.163 4.320 -0.025 0.000 0.205 215 K C 2.217 178.781 176.600 -0.059 0.000 1.050 215 K CA 1.926 58.175 56.287 -0.064 0.000 0.938 215 K CB -0.326 32.137 32.500 -0.061 0.000 0.718 215 K HN 0.703 nan 8.250 nan 0.000 0.442 216 T N -1.814 112.721 114.554 -0.032 0.000 3.040 216 T HA 0.107 4.442 4.350 -0.025 0.000 0.252 216 T C 1.482 176.175 174.700 -0.011 0.000 1.064 216 T CA 0.264 62.350 62.100 -0.025 0.000 1.110 216 T CB 0.210 69.069 68.868 -0.016 0.000 0.921 216 T HN 0.022 nan 8.240 nan 0.000 0.480 217 K N 0.510 120.911 120.400 0.001 0.000 2.402 217 K HA 0.357 4.662 4.320 -0.025 0.000 0.204 217 K C 2.160 178.777 176.600 0.028 0.000 1.056 217 K CA 0.146 56.441 56.287 0.014 0.000 1.069 217 K CB 0.409 32.920 32.500 0.018 0.000 0.888 217 K HN 0.344 nan 8.250 nan 0.000 0.546 218 G N 1.988 110.807 108.800 0.031 0.000 2.517 218 G HA2 -0.267 3.678 3.960 -0.025 0.000 0.222 218 G HA3 -0.267 3.678 3.960 -0.025 0.000 0.222 218 G C 1.042 176.001 174.900 0.099 0.000 1.109 218 G CA 0.853 45.994 45.100 0.069 0.000 0.746 218 G HN 0.343 nan 8.290 nan 0.000 0.576 219 E N -0.092 120.160 120.200 0.088 0.000 2.463 219 E HA 0.110 4.445 4.350 -0.025 0.000 0.193 219 E C 0.618 177.248 176.600 0.049 0.000 1.041 219 E CA -0.230 56.223 56.400 0.089 0.000 0.879 219 E CB 0.290 30.052 29.700 0.104 0.000 0.997 219 E HN 0.549 nan 8.360 nan 0.000 0.478 220 Q N 0.543 120.366 119.800 0.039 0.000 2.212 220 Q HA 0.354 4.678 4.340 -0.025 0.000 0.238 220 Q C 0.103 176.118 176.000 0.024 0.000 0.955 220 Q CA -0.506 55.313 55.803 0.026 0.000 0.906 220 Q CB 1.676 30.427 28.738 0.021 0.000 1.215 220 Q HN 0.120 nan 8.270 nan 0.000 0.478 221 I N 1.589 122.170 120.570 0.018 0.000 2.648 221 I HA 0.026 4.181 4.170 -0.025 0.000 0.284 221 I C -0.022 176.104 176.117 0.015 0.000 1.153 221 I CA 0.206 61.515 61.300 0.016 0.000 1.426 221 I CB 0.282 38.290 38.000 0.013 0.000 1.381 221 I HN 0.349 nan 8.210 nan 0.000 0.571 222 I N 6.412 126.991 120.570 0.014 0.000 2.331 222 I HA 0.256 4.410 4.170 -0.025 0.000 0.292 222 I C 0.754 176.876 176.117 0.009 0.000 0.998 222 I CA -0.658 60.650 61.300 0.013 0.000 1.267 222 I CB 0.937 38.944 38.000 0.012 0.000 1.386 222 I HN 0.683 nan 8.210 nan 0.000 0.476 231 G N 1.625 110.438 108.800 0.021 0.000 3.222 231 G HA2 0.718 4.663 3.960 -0.025 0.000 0.263 231 G HA3 0.718 4.663 3.960 -0.025 0.000 0.263 231 G C -1.968 172.947 174.900 0.026 0.000 1.312 231 G CA -0.794 44.319 45.100 0.021 0.000 0.934 231 G HN 0.389 nan 8.290 nan 0.000 0.577 232 P HA -0.137 nan 4.420 nan 0.000 0.216 232 P C 2.131 179.445 177.300 0.024 0.000 1.157 232 P CA 2.600 65.711 63.100 0.018 0.000 0.880 232 P CB 0.110 31.811 31.700 0.003 0.000 0.791 233 A N -0.235 122.596 122.820 0.018 0.000 1.883 233 A HA -0.151 4.154 4.320 -0.025 0.000 0.217 233 A C 2.340 179.957 177.584 0.056 0.000 1.186 233 A CA 2.272 54.323 52.037 0.024 0.000 0.624 233 A CB -1.634 17.374 19.000 0.014 0.000 0.822 233 A HN 0.210 nan 8.150 nan 0.000 0.444 234 A N -0.333 122.521 122.820 0.058 0.000 1.930 234 A HA 0.200 4.505 4.320 -0.025 0.000 0.217 234 A C 2.463 180.119 177.584 0.120 0.000 1.175 234 A CA 1.944 54.028 52.037 0.077 0.000 0.627 234 A CB -0.891 18.144 19.000 0.058 0.000 0.815 234 A HN 1.040 nan 8.150 nan 0.000 0.443 235 A N -0.061 122.835 122.820 0.127 0.000 1.930 235 A HA -0.035 4.269 4.320 -0.025 0.000 0.217 235 A C 2.085 179.847 177.584 0.297 0.000 1.175 235 A CA 1.420 53.592 52.037 0.224 0.000 0.627 235 A CB -0.545 18.567 19.000 0.186 0.000 0.815 235 A HN 0.495 nan 8.150 nan 0.000 0.443 236 I N -0.513 120.186 120.570 0.216 0.000 2.252 236 I HA -0.214 3.940 4.170 -0.025 0.000 0.245 236 I C 2.456 178.757 176.117 0.307 0.000 1.102 236 I CA 0.973 62.437 61.300 0.272 0.000 1.385 236 I CB -0.239 37.792 38.000 0.052 0.000 1.064 236 I HN 0.351 nan 8.210 nan 0.000 0.414 237 L N 0.898 122.246 121.223 0.209 0.000 2.083 237 L HA -0.268 4.057 4.340 -0.025 0.000 0.209 237 L C 2.310 179.299 176.870 0.198 0.000 1.083 237 L CA 1.767 56.729 54.840 0.204 0.000 0.752 237 L CB -0.600 41.551 42.059 0.155 0.000 0.899 237 L HN 0.441 nan 8.230 nan 0.000 0.433 238 N N -0.670 118.143 118.700 0.189 0.000 2.069 238 N HA -0.197 4.528 4.740 -0.025 0.000 0.191 238 N C 1.728 177.286 175.510 0.081 0.000 1.031 238 N CA 1.761 54.907 53.050 0.159 0.000 0.852 238 N CB 0.145 38.781 38.487 0.250 0.000 1.018 238 N HN 0.189 nan 8.380 nan 0.000 0.423 239 V N 0.717 120.679 119.914 0.080 0.000 2.379 239 V HA -0.141 3.963 4.120 -0.025 0.000 0.245 239 V C 2.407 178.472 176.094 -0.047 0.000 1.044 239 V CA 0.967 63.224 62.300 -0.071 0.000 1.036 239 V CB -0.232 31.514 31.823 -0.127 0.000 0.664 239 V HN 0.173 nan 8.190 nan 0.000 0.453 240 V N 0.096 120.073 119.914 0.105 0.000 2.343 240 V HA -0.257 3.848 4.120 -0.025 0.000 0.247 240 V C 2.608 178.674 176.094 -0.046 0.000 1.051 240 V CA 2.012 64.366 62.300 0.090 0.000 1.036 240 V CB -0.803 31.160 31.823 0.232 0.000 0.654 240 V HN 0.475 nan 8.190 nan 0.000 0.451 241 R N -1.042 119.460 120.500 0.004 0.000 2.120 241 R HA -0.172 4.153 4.340 -0.025 0.000 0.234 241 R C 2.371 178.588 176.300 -0.139 0.000 1.123 241 R CA 1.615 57.660 56.100 -0.092 0.000 0.975 241 R CB -0.899 29.447 30.300 0.077 0.000 0.866 241 R HN 0.547 nan 8.270 nan 0.000 0.446 242 C N 0.622 119.860 119.300 -0.104 0.000 2.435 242 C HA -0.018 4.426 4.460 -0.025 0.000 0.279 242 C C 2.489 177.383 174.990 -0.159 0.000 1.321 242 C CA 0.472 59.415 59.018 -0.125 0.000 1.752 242 C CB -0.785 26.868 27.740 -0.144 0.000 1.959 242 C HN 0.385 nan 8.230 nan 0.000 0.500 243 I N -0.384 120.079 120.570 -0.177 0.000 2.235 243 I HA -0.093 4.062 4.170 -0.025 0.000 0.241 243 I C 2.595 178.603 176.117 -0.181 0.000 1.085 243 I CA 1.265 62.462 61.300 -0.170 0.000 1.378 243 I CB -0.742 37.177 38.000 -0.136 0.000 1.076 243 I HN 0.179 nan 8.210 nan 0.000 0.415 244 V N 1.302 121.057 119.914 -0.265 0.000 2.594 244 V HA -0.250 3.855 4.120 -0.025 0.000 0.253 244 V C 1.487 177.421 176.094 -0.268 0.000 1.069 244 V CA 2.237 64.337 62.300 -0.332 0.000 1.082 244 V CB -0.687 30.715 31.823 -0.700 0.000 0.680 244 V HN 0.461 nan 8.190 nan 0.000 0.469 245 N N 0.225 118.780 118.700 -0.241 0.000 2.280 245 N HA 0.104 4.829 4.740 -0.025 0.000 0.192 245 N C 0.431 175.878 175.510 -0.104 0.000 1.109 245 N CA 0.357 53.318 53.050 -0.149 0.000 0.855 245 N CB -0.075 38.341 38.487 -0.119 0.000 0.974 245 N HN 0.606 nan 8.380 nan 0.000 0.482 246 N N 1.485 120.117 118.700 -0.114 0.000 2.705 246 N HA -0.218 4.507 4.740 -0.025 0.000 0.255 246 N C 0.077 175.540 175.510 -0.078 0.000 1.008 246 N CA 0.033 53.027 53.050 -0.092 0.000 0.742 246 N CB -0.308 38.135 38.487 -0.074 0.000 0.906 246 N HN 0.459 nan 8.380 nan 0.000 0.541 247 E N 0.588 120.738 120.200 -0.083 0.000 2.204 247 E HA -0.109 4.226 4.350 -0.025 0.000 0.194 247 E C 0.200 176.765 176.600 -0.059 0.000 0.989 247 E CA 0.531 56.893 56.400 -0.064 0.000 0.824 247 E CB 0.054 29.718 29.700 -0.059 0.000 0.756 247 E HN 0.372 nan 8.360 nan 0.000 0.477 248 K N 0.795 121.152 120.400 -0.073 0.000 3.162 248 K HA -0.173 4.132 4.320 -0.025 0.000 0.268 248 K C -0.616 175.950 176.600 -0.057 0.000 1.062 248 K CA 0.646 56.894 56.287 -0.065 0.000 0.769 248 K CB -1.873 30.597 32.500 -0.050 0.000 1.274 248 K HN 0.225 nan 8.250 nan 0.000 0.478 249 R N 0.034 120.493 120.500 -0.068 0.000 2.549 249 R HA 0.498 4.823 4.340 -0.025 0.000 0.267 249 R C 0.807 177.073 176.300 -0.057 0.000 1.045 249 R CA -0.803 55.267 56.100 -0.051 0.000 1.115 249 R CB 0.650 30.922 30.300 -0.047 0.000 1.121 249 R HN 0.101 nan 8.270 nan 0.000 0.543 250 L N 3.913 125.117 121.223 -0.032 0.000 2.589 250 L HA 0.298 4.623 4.340 -0.025 0.000 0.244 250 L C -0.227 176.636 176.870 -0.011 0.000 1.159 250 L CA -0.231 54.595 54.840 -0.024 0.000 1.074 250 L CB -0.135 41.920 42.059 -0.006 0.000 1.391 250 L HN 0.341 nan 8.230 nan 0.000 0.423 251 L N 0.410 121.605 121.223 -0.047 0.000 2.490 251 L HA 0.435 4.760 4.340 -0.025 0.000 0.245 251 L C 0.412 177.282 176.870 0.000 0.000 1.185 251 L CA -0.372 54.451 54.840 -0.029 0.000 0.813 251 L CB 0.634 42.578 42.059 -0.192 0.000 1.233 251 L HN 0.251 nan 8.230 nan 0.000 0.489 252 T N 2.259 116.851 114.554 0.062 0.000 2.912 252 T HA 0.630 4.965 4.350 -0.025 0.000 0.326 252 T C -0.314 174.431 174.700 0.075 0.000 1.080 252 T CA -0.358 61.781 62.100 0.065 0.000 1.000 252 T CB 0.538 69.457 68.868 0.085 0.000 1.008 252 T HN 0.238 nan 8.240 nan 0.000 0.473 253 L N 0.985 122.234 121.223 0.043 0.000 2.283 253 L HA 0.647 4.971 4.340 -0.025 0.000 0.259 253 L C 0.478 177.421 176.870 0.123 0.000 1.027 253 L CA -1.255 53.633 54.840 0.080 0.000 0.828 253 L CB 1.936 43.998 42.059 0.006 0.000 1.380 253 L HN 0.431 nan 8.230 nan 0.000 0.425 254 S N 0.561 116.366 115.700 0.176 0.000 2.455 254 S HA 0.660 5.115 4.470 -0.025 0.000 0.278 254 S C -0.374 174.361 174.600 0.225 0.000 1.216 254 S CA -0.332 57.980 58.200 0.186 0.000 1.055 254 S CB -0.022 63.292 63.200 0.190 0.000 0.939 254 S HN 0.616 nan 8.310 nan 0.000 0.494 255 A N 4.555 127.497 122.820 0.204 0.000 2.566 255 A HA 0.616 4.921 4.320 -0.025 0.000 0.292 255 A C -1.450 176.286 177.584 0.254 0.000 1.112 255 A CA -0.727 51.453 52.037 0.239 0.000 0.707 255 A CB 0.650 19.762 19.000 0.185 0.000 1.302 255 A HN 0.821 nan 8.150 nan 0.000 0.409 256 Y N 1.247 121.647 120.300 0.166 0.000 2.442 256 Y HA 0.419 4.955 4.550 -0.024 0.000 0.330 256 Y C 0.199 176.188 175.900 0.149 0.000 1.129 256 Y CA 0.460 58.658 58.100 0.163 0.000 1.365 256 Y CB 0.899 39.450 38.460 0.152 0.000 1.233 256 Y HN 0.808 nan 8.280 nan 0.000 0.529 257 V N 2.679 122.331 119.914 -0.437 0.000 2.680 257 V HA 0.527 4.632 4.120 -0.025 0.000 0.309 257 V C -1.080 174.754 176.094 -0.432 0.000 1.052 257 V CA -0.849 61.307 62.300 -0.240 0.000 0.908 257 V CB 1.979 33.780 31.823 -0.037 0.000 1.001 257 V HN 0.754 nan 8.190 nan 0.000 0.431 258 D N 2.451 122.762 120.400 -0.149 0.000 2.772 258 D HA 0.519 5.144 4.640 -0.025 0.000 0.326 258 D C 0.895 177.199 176.300 0.007 0.000 1.207 258 D CA 0.571 54.527 54.000 -0.074 0.000 0.777 258 D CB 0.435 41.273 40.800 0.063 0.000 1.169 258 D HN 1.469 nan 8.370 nan 0.000 0.506 259 G N 1.421 110.231 108.800 0.017 0.000 2.176 259 G HA2 -0.300 3.645 3.960 -0.025 0.000 0.232 259 G HA3 -0.300 3.645 3.960 -0.025 0.000 0.232 259 G C 1.064 175.988 174.900 0.039 0.000 0.986 259 G CA 0.314 45.436 45.100 0.036 0.000 0.643 259 G HN 0.395 nan 8.290 nan 0.000 0.522 260 E N -0.649 119.590 120.200 0.065 0.000 2.209 260 E HA 0.114 4.449 4.350 -0.025 0.000 0.196 260 E C 0.383 176.844 176.600 -0.232 0.000 0.993 260 E CA 0.982 57.353 56.400 -0.048 0.000 0.819 260 E CB -0.086 29.634 29.700 0.033 0.000 0.745 260 E HN 0.567 nan 8.360 nan 0.000 0.477 261 F N 1.214 121.211 119.950 0.078 0.000 2.443 261 F HA 0.234 4.741 4.527 -0.034 0.000 0.369 261 F C -0.474 175.366 175.800 0.066 0.000 1.090 261 F CA -1.551 56.520 58.000 0.119 0.000 1.129 261 F CB 0.800 39.974 39.000 0.289 0.000 1.367 261 F HN -0.299 nan 8.300 nan 0.000 0.465 262 D N 2.131 122.611 120.400 0.134 0.000 3.450 262 D HA 0.217 4.842 4.640 -0.025 0.000 0.202 262 D C 1.129 177.479 176.300 0.084 0.000 1.070 262 D CA 2.284 56.335 54.000 0.084 0.000 0.743 262 D CB 0.300 41.135 40.800 0.058 0.000 1.157 262 D HN 0.957 nan 8.370 nan 0.000 0.557 263 G N 1.813 110.639 108.800 0.043 0.000 2.149 263 G HA2 -0.238 3.707 3.960 -0.025 0.000 0.235 263 G HA3 -0.238 3.707 3.960 -0.025 0.000 0.235 263 G C 0.118 175.006 174.900 -0.020 0.000 1.018 263 G CA -0.270 44.838 45.100 0.013 0.000 0.728 263 G HN 0.556 nan 8.290 nan 0.000 0.508 264 I N 0.112 120.674 120.570 -0.013 0.000 2.563 264 I HA 0.523 4.678 4.170 -0.025 0.000 0.285 264 I C 0.016 176.095 176.117 -0.063 0.000 1.123 264 I CA -0.923 60.332 61.300 -0.076 0.000 1.059 264 I CB 1.806 39.729 38.000 -0.127 0.000 1.229 264 I HN 0.467 nan 8.210 nan 0.000 0.442 265 R N 2.778 123.219 120.500 -0.098 0.000 2.716 265 R HA 0.510 4.835 4.340 -0.025 0.000 0.271 265 R C -0.934 175.287 176.300 -0.132 0.000 1.028 265 R CA -0.876 55.153 56.100 -0.119 0.000 0.883 265 R CB 1.046 31.318 30.300 -0.047 0.000 1.250 265 R HN 0.374 nan 8.270 nan 0.000 0.465 266 D N -0.378 119.919 120.400 -0.172 0.000 2.699 266 D HA -0.155 4.470 4.640 -0.025 0.000 0.239 266 D C -1.482 174.812 176.300 -0.009 0.000 1.136 266 D CA 1.424 55.445 54.000 0.035 0.000 0.668 266 D CB -0.248 40.624 40.800 0.121 0.000 1.060 266 D HN 0.556 nan 8.370 nan 0.000 0.429 267 V N -0.442 119.369 119.914 -0.172 0.000 3.147 267 V HA 0.541 4.646 4.120 -0.025 0.000 0.299 267 V C -0.901 175.185 176.094 -0.012 0.000 1.302 267 V CA -0.623 61.609 62.300 -0.113 0.000 1.015 267 V CB 2.187 33.904 31.823 -0.177 0.000 1.086 267 V HN 0.312 nan 8.190 nan 0.000 0.437 268 C N 5.705 125.082 119.300 0.130 0.000 2.329 268 C HA 0.859 5.304 4.460 -0.025 0.000 0.329 268 C C -0.175 174.877 174.990 0.102 0.000 1.275 268 C CA -0.529 58.606 59.018 0.194 0.000 1.726 268 C CB 0.048 27.980 27.740 0.321 0.000 2.291 268 C HN 0.820 nan 8.230 nan 0.000 0.514 269 I N 1.128 121.758 120.570 0.100 0.000 2.882 269 I HA 0.535 4.690 4.170 -0.025 0.000 0.298 269 I C 0.285 176.483 176.117 0.135 0.000 1.462 269 I CA -0.138 61.218 61.300 0.094 0.000 1.000 269 I CB 1.591 39.604 38.000 0.022 0.000 1.340 269 I HN 0.783 nan 8.210 nan 0.000 0.462 270 G N 5.532 114.415 108.800 0.138 0.000 2.202 270 G HA2 0.441 4.386 3.960 -0.025 0.000 0.251 270 G HA3 0.441 4.386 3.960 -0.025 0.000 0.251 270 G C -0.525 174.422 174.900 0.079 0.000 1.219 270 G CA 0.486 45.654 45.100 0.113 0.000 0.943 270 G HN 0.990 nan 8.290 nan 0.000 0.465 271 V N 0.194 120.140 119.914 0.053 0.000 3.178 271 V HA 0.771 4.876 4.120 -0.025 0.000 0.302 271 V C -2.715 173.400 176.094 0.035 0.000 1.262 271 V CA -2.643 59.657 62.300 -0.001 0.000 1.030 271 V CB 2.355 34.227 31.823 0.082 0.000 1.074 271 V HN 0.569 nan 8.190 nan 0.000 0.438 272 P HA 0.417 nan 4.420 nan 0.000 0.276 272 P C -0.595 176.745 177.300 0.067 0.000 1.235 272 P CA 0.109 63.244 63.100 0.058 0.000 0.772 272 P CB 1.388 33.132 31.700 0.075 0.000 0.871 273 V N 0.118 120.042 119.914 0.016 0.000 3.049 273 V HA 0.572 4.677 4.120 -0.025 0.000 0.309 273 V C -0.568 175.497 176.094 -0.050 0.000 1.148 273 V CA -1.336 60.959 62.300 -0.010 0.000 0.990 273 V CB 2.375 34.175 31.823 -0.039 0.000 1.039 273 V HN 0.399 nan 8.190 nan 0.000 0.430 274 K N 2.303 122.670 120.400 -0.055 0.000 2.234 274 K HA 0.701 5.006 4.320 -0.025 0.000 0.277 274 K C -1.403 175.126 176.600 -0.118 0.000 1.038 274 K CA -0.606 55.637 56.287 -0.072 0.000 0.888 274 K CB 1.042 33.511 32.500 -0.051 0.000 1.091 274 K HN 0.694 nan 8.250 nan 0.000 0.467 275 I N 3.003 123.481 120.570 -0.154 0.000 2.412 275 I HA 0.547 4.702 4.170 -0.025 0.000 0.296 275 I C 0.608 176.620 176.117 -0.175 0.000 0.987 275 I CA -0.213 60.955 61.300 -0.220 0.000 1.180 275 I CB 1.941 39.756 38.000 -0.308 0.000 1.340 275 I HN 0.795 nan 8.210 nan 0.000 0.455 276 G N 3.738 112.432 108.800 -0.176 0.000 2.706 276 G HA2 0.381 4.326 3.960 -0.025 0.000 0.307 276 G HA3 0.381 4.326 3.960 -0.025 0.000 0.307 276 G C 0.244 175.066 174.900 -0.131 0.000 1.307 276 G CA -0.630 44.390 45.100 -0.134 0.000 0.790 276 G HN 0.598 nan 8.290 nan 0.000 0.503 277 R N -0.743 119.696 120.500 -0.101 0.000 2.200 277 R HA 0.027 4.351 4.340 -0.025 0.000 0.234 277 R C 0.179 176.437 176.300 -0.071 0.000 1.127 277 R CA 1.821 57.869 56.100 -0.087 0.000 0.989 277 R CB -0.009 30.247 30.300 -0.073 0.000 0.869 277 R HN 0.219 nan 8.270 nan 0.000 0.459 278 D N 0.536 120.894 120.400 -0.071 0.000 2.395 278 D HA 0.204 4.829 4.640 -0.025 0.000 0.226 278 D C 0.904 177.172 176.300 -0.053 0.000 1.146 278 D CA 0.821 54.789 54.000 -0.053 0.000 0.830 278 D CB 0.736 41.509 40.800 -0.046 0.000 0.958 278 D HN 0.472 nan 8.370 nan 0.000 0.501 279 G N 1.340 110.084 108.800 -0.093 0.000 2.514 279 G HA2 -0.288 3.657 3.960 -0.025 0.000 0.265 279 G HA3 -0.288 3.657 3.960 -0.025 0.000 0.265 279 G C -0.078 174.675 174.900 -0.245 0.000 1.150 279 G CA -0.465 44.538 45.100 -0.163 0.000 0.959 279 G HN 0.201 nan 8.290 nan 0.000 0.556 280 I N 2.748 123.201 120.570 -0.196 0.000 2.357 280 I HA 0.171 4.326 4.170 -0.025 0.000 0.300 280 I C 1.541 177.621 176.117 -0.061 0.000 1.159 280 I CA 0.508 61.721 61.300 -0.146 0.000 1.339 280 I CB -0.143 37.831 38.000 -0.043 0.000 1.458 280 I HN 0.663 nan 8.210 nan 0.000 0.577 281 E N 4.988 125.142 120.200 -0.076 0.000 2.358 281 E HA -0.062 4.273 4.350 -0.025 0.000 0.195 281 E C -0.023 176.565 176.600 -0.020 0.000 1.010 281 E CA 0.428 56.801 56.400 -0.044 0.000 0.856 281 E CB 0.356 30.023 29.700 -0.056 0.000 0.795 281 E HN 0.776 nan 8.360 nan 0.000 0.504 282 E N -1.562 118.629 120.200 -0.016 0.000 2.584 282 E HA 0.193 4.528 4.350 -0.025 0.000 0.295 282 E C -1.373 175.240 176.600 0.021 0.000 1.109 282 E CA -0.559 55.845 56.400 0.007 0.000 0.900 282 E CB 0.850 30.548 29.700 -0.003 0.000 1.195 282 E HN -0.188 nan 8.360 nan 0.000 0.433 283 V N 2.315 122.259 119.914 0.051 0.000 2.385 283 V HA 0.196 4.301 4.120 -0.025 0.000 0.269 283 V C 0.040 176.175 176.094 0.068 0.000 1.043 283 V CA -0.721 61.634 62.300 0.092 0.000 0.906 283 V CB 1.283 33.192 31.823 0.145 0.000 0.995 283 V HN 0.564 nan 8.190 nan 0.000 0.467 284 V N 5.677 125.635 119.914 0.074 0.000 2.397 284 V HA 0.182 4.287 4.120 -0.025 0.000 0.262 284 V C 0.734 176.827 176.094 -0.001 0.000 1.047 284 V CA -0.073 62.245 62.300 0.030 0.000 1.003 284 V CB 0.816 32.660 31.823 0.035 0.000 1.037 284 V HN 1.001 nan 8.190 nan 0.000 0.480 285 S N 7.100 122.691 115.700 -0.181 0.000 2.480 285 S HA 0.833 5.288 4.470 -0.025 0.000 0.286 285 S C -0.523 173.866 174.600 -0.351 0.000 1.180 285 S CA -0.674 57.193 58.200 -0.554 0.000 1.075 285 S CB 1.667 64.508 63.200 -0.598 0.000 0.996 285 S HN 0.693 nan 8.310 nan 0.000 0.487 286 I N -1.498 118.868 120.570 -0.340 0.000 3.095 286 I HA 0.590 4.745 4.170 -0.025 0.000 0.310 286 I C -0.643 175.440 176.117 -0.057 0.000 1.196 286 I CA -1.130 60.098 61.300 -0.121 0.000 0.985 286 I CB 1.205 39.196 38.000 -0.015 0.000 1.250 286 I HN 0.656 nan 8.210 nan 0.000 0.446 287 E N 2.924 123.112 120.200 -0.021 0.000 2.344 287 E HA 0.445 4.780 4.350 -0.025 0.000 0.270 287 E C -0.849 175.788 176.600 0.061 0.000 1.021 287 E CA -0.237 56.175 56.400 0.021 0.000 0.887 287 E CB 1.245 30.951 29.700 0.010 0.000 0.997 287 E HN 0.377 nan 8.360 nan 0.000 0.429 288 L N 2.365 123.646 121.223 0.096 0.000 2.332 288 L HA 0.363 4.688 4.340 -0.025 0.000 0.269 288 L C 0.246 177.156 176.870 0.067 0.000 1.016 288 L CA -1.166 53.726 54.840 0.086 0.000 0.809 288 L CB 1.088 43.211 42.059 0.107 0.000 1.280 288 L HN 0.416 nan 8.230 nan 0.000 0.447 289 D N 0.343 120.777 120.400 0.055 0.000 2.358 289 D HA 0.034 4.659 4.640 -0.025 0.000 0.244 289 D C 0.766 177.103 176.300 0.060 0.000 1.163 289 D CA -0.194 53.839 54.000 0.054 0.000 0.945 289 D CB 1.169 42.002 40.800 0.056 0.000 1.152 289 D HN 0.422 nan 8.370 nan 0.000 0.451 290 K N 0.670 121.103 120.400 0.056 0.000 2.032 290 K HA -0.253 4.051 4.320 -0.025 0.000 0.218 290 K C 0.858 177.493 176.600 0.058 0.000 1.054 290 K CA 1.861 58.181 56.287 0.055 0.000 0.941 290 K CB 0.016 32.544 32.500 0.046 0.000 0.720 290 K HN 0.301 nan 8.250 nan 0.000 0.449 291 D N 0.324 120.757 120.400 0.055 0.000 2.178 291 D HA -0.131 4.494 4.640 -0.025 0.000 0.201 291 D C 1.832 178.166 176.300 0.056 0.000 0.980 291 D CA 1.212 55.243 54.000 0.052 0.000 0.842 291 D CB -0.087 40.743 40.800 0.050 0.000 0.948 291 D HN 0.469 nan 8.370 nan 0.000 0.472 292 E N -0.012 120.222 120.200 0.057 0.000 2.072 292 E HA -0.117 4.218 4.350 -0.025 0.000 0.190 292 E C 2.066 178.720 176.600 0.090 0.000 0.982 292 E CA 0.261 56.689 56.400 0.047 0.000 0.803 292 E CB 0.029 29.741 29.700 0.019 0.000 0.755 292 E HN 0.155 nan 8.360 nan 0.000 0.453 293 I N 1.318 121.955 120.570 0.112 0.000 2.315 293 I HA -0.207 3.948 4.170 -0.025 0.000 0.248 293 I C 1.959 178.167 176.117 0.151 0.000 1.117 293 I CA 1.110 62.515 61.300 0.175 0.000 1.404 293 I CB -0.016 38.079 38.000 0.158 0.000 1.071 293 I HN 0.066 nan 8.210 nan 0.000 0.419 294 I N 0.361 120.990 120.570 0.098 0.000 2.179 294 I HA -0.298 3.856 4.170 -0.025 0.000 0.242 294 I C 2.575 178.733 176.117 0.069 0.000 1.088 294 I CA 1.418 62.758 61.300 0.068 0.000 1.357 294 I CB -0.725 37.304 38.000 0.048 0.000 1.051 294 I HN 0.260 nan 8.210 nan 0.000 0.409 295 A N 0.443 123.311 122.820 0.081 0.000 1.933 295 A HA -0.242 4.063 4.320 -0.025 0.000 0.218 295 A C 2.216 179.877 177.584 0.129 0.000 1.175 295 A CA 1.351 53.434 52.037 0.077 0.000 0.628 295 A CB -0.860 18.177 19.000 0.061 0.000 0.814 295 A HN 0.428 nan 8.150 nan 0.000 0.444 296 F N 0.839 120.765 119.950 -0.040 0.000 2.146 296 F HA -0.090 4.428 4.527 -0.014 0.000 0.298 296 F C 2.321 178.087 175.800 -0.057 0.000 1.096 296 F CA 1.419 59.377 58.000 -0.071 0.000 1.275 296 F CB -0.418 38.517 39.000 -0.108 0.000 1.008 296 F HN 0.147 nan 8.300 nan 0.000 0.480 297 R N 0.154 120.624 120.500 -0.050 0.000 2.081 297 R HA -0.177 4.148 4.340 -0.025 0.000 0.235 297 R C 2.334 178.562 176.300 -0.120 0.000 1.131 297 R CA 1.646 57.659 56.100 -0.145 0.000 0.960 297 R CB -0.460 29.813 30.300 -0.045 0.000 0.856 297 R HN 0.228 nan 8.270 nan 0.000 0.436 298 K N 0.359 120.730 120.400 -0.049 0.000 2.032 298 K HA -0.165 4.139 4.320 -0.025 0.000 0.209 298 K C 2.284 178.856 176.600 -0.048 0.000 1.048 298 K CA 1.818 58.084 56.287 -0.035 0.000 0.927 298 K CB -0.180 32.317 32.500 -0.004 0.000 0.712 298 K HN 0.006 nan 8.250 nan 0.000 0.441 299 S N -0.272 115.402 115.700 -0.043 0.000 2.368 299 S HA -0.140 4.315 4.470 -0.025 0.000 0.225 299 S C 1.921 176.461 174.600 -0.101 0.000 1.030 299 S CA 1.308 59.486 58.200 -0.037 0.000 0.999 299 S CB -0.336 62.880 63.200 0.027 0.000 0.844 299 S HN 0.490 nan 8.310 nan 0.000 0.459 300 A N 0.937 123.619 122.820 -0.230 0.000 1.933 300 A HA -0.082 4.223 4.320 -0.025 0.000 0.218 300 A C 1.961 179.453 177.584 -0.153 0.000 1.175 300 A CA 1.570 53.450 52.037 -0.261 0.000 0.628 300 A CB -0.605 18.140 19.000 -0.425 0.000 0.814 300 A HN 0.702 nan 8.150 nan 0.000 0.444 301 E N -0.333 119.794 120.200 -0.122 0.000 2.106 301 E HA -0.124 4.211 4.350 -0.025 0.000 0.192 301 E C 1.844 178.409 176.600 -0.059 0.000 0.984 301 E CA 1.081 57.428 56.400 -0.087 0.000 0.806 301 E CB -0.259 29.398 29.700 -0.072 0.000 0.750 301 E HN 0.707 nan 8.360 nan 0.000 0.458 302 I N 0.971 121.527 120.570 -0.024 0.000 2.202 302 I HA -0.265 3.890 4.170 -0.025 0.000 0.242 302 I C 2.353 178.554 176.117 0.140 0.000 1.091 302 I CA 1.073 62.399 61.300 0.043 0.000 1.368 302 I CB -0.181 37.871 38.000 0.087 0.000 1.058 302 I HN 0.104 nan 8.210 nan 0.000 0.410 303 I N 0.540 121.168 120.570 0.096 0.000 2.252 303 I HA -0.269 3.886 4.170 -0.025 0.000 0.245 303 I C 2.543 178.687 176.117 0.044 0.000 1.102 303 I CA 1.085 62.458 61.300 0.122 0.000 1.385 303 I CB -0.296 37.711 38.000 0.011 0.000 1.064 303 I HN 0.130 nan 8.210 nan 0.000 0.414 304 K N 1.609 121.973 120.400 -0.060 0.000 2.103 304 K HA -0.246 4.058 4.320 -0.025 0.000 0.207 304 K C 2.011 178.544 176.600 -0.111 0.000 1.048 304 K CA 1.555 57.767 56.287 -0.126 0.000 0.930 304 K CB -0.125 32.301 32.500 -0.123 0.000 0.716 304 K HN -0.071 nan 8.250 nan 0.000 0.444 305 K N -0.450 119.885 120.400 -0.110 0.000 2.057 305 K HA -0.120 4.185 4.320 -0.025 0.000 0.207 305 K C 1.823 178.306 176.600 -0.194 0.000 1.049 305 K CA 1.730 57.906 56.287 -0.186 0.000 0.931 305 K CB -0.552 31.774 32.500 -0.290 0.000 0.714 305 K HN 0.305 nan 8.250 nan 0.000 0.440 306 Y N -0.302 119.961 120.300 -0.062 0.000 2.200 306 Y HA -0.226 4.308 4.550 -0.026 0.000 0.290 306 Y C 2.585 178.459 175.900 -0.043 0.000 1.137 306 Y CA 1.207 59.284 58.100 -0.038 0.000 1.163 306 Y CB -0.608 37.837 38.460 -0.025 0.000 0.988 306 Y HN 0.095 nan 8.280 nan 0.000 0.518 307 C N 0.006 119.326 119.300 0.035 0.000 2.413 307 C HA -0.174 4.271 4.460 -0.025 0.000 0.276 307 C C 2.576 177.561 174.990 -0.007 0.000 1.248 307 C CA 1.027 59.977 59.018 -0.114 0.000 1.742 307 C CB -0.693 26.635 27.740 -0.688 0.000 2.017 307 C HN 0.514 nan 8.230 nan 0.000 0.481 308 E N 0.668 120.841 120.200 -0.044 0.000 2.153 308 E HA -0.134 4.201 4.350 -0.025 0.000 0.194 308 E C 2.025 178.642 176.600 0.028 0.000 0.988 308 E CA 0.959 57.361 56.400 0.003 0.000 0.811 308 E CB -0.395 29.285 29.700 -0.033 0.000 0.746 308 E HN 0.658 nan 8.360 nan 0.000 0.466 309 E N 0.173 120.386 120.200 0.021 0.000 2.371 309 E HA -0.058 4.276 4.350 -0.025 0.000 0.194 309 E C 1.990 178.627 176.600 0.061 0.000 1.012 309 E CA 0.603 57.019 56.400 0.027 0.000 0.860 309 E CB 0.442 30.143 29.700 0.002 0.000 0.811 309 E HN 0.252 nan 8.360 nan 0.000 0.502 310 V N -2.320 117.654 119.914 0.100 0.000 3.605 310 V HA 0.210 4.315 4.120 -0.025 0.000 0.284 310 V C 2.066 178.230 176.094 0.117 0.000 1.386 310 V CA 0.134 62.497 62.300 0.105 0.000 1.053 310 V CB 0.194 32.094 31.823 0.128 0.000 0.857 310 V HN -0.060 nan 8.190 nan 0.000 0.436 311 K N 2.024 122.517 120.400 0.156 0.000 2.059 311 K HA -0.245 4.060 4.320 -0.025 0.000 0.212 311 K C 1.609 178.252 176.600 0.072 0.000 1.050 311 K CA 2.652 59.040 56.287 0.168 0.000 0.927 311 K CB -0.297 32.329 32.500 0.209 0.000 0.714 311 K HN 0.709 nan 8.250 nan 0.000 0.447 312 N N 0.034 118.765 118.700 0.052 0.000 2.336 312 N HA 0.095 4.820 4.740 -0.025 0.000 0.189 312 N C 0.007 175.523 175.510 0.010 0.000 1.113 312 N CA -0.459 52.604 53.050 0.023 0.000 0.858 312 N CB 0.249 38.748 38.487 0.020 0.000 0.970 312 N HN 0.062 nan 8.380 nan 0.000 0.471 313 L N 0.000 121.233 121.223 0.016 0.000 2.949 313 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 313 L CA 0.000 54.842 54.840 0.003 0.000 0.813 313 L CB 0.000 42.067 42.059 0.013 0.000 0.961 313 L HN 0.000 nan 8.230 nan 0.000 0.502