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 3q08_1_S DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.642 176.600 0.070 0.000 0.988 8 K CA 0.000 56.304 56.287 0.028 0.000 0.838 8 K CB 0.000 32.507 32.500 0.012 0.000 1.064 9 I N 3.139 123.761 120.570 0.087 0.000 2.503 9 I HA 0.236 4.406 4.170 0.000 0.000 0.282 9 I C -0.811 175.351 176.117 0.074 0.000 1.059 9 I CA -0.458 60.921 61.300 0.131 0.000 1.081 9 I CB 1.911 39.990 38.000 0.133 0.000 1.210 9 I HN 0.453 nan 8.210 nan 0.000 0.450 10 E N 5.102 125.348 120.200 0.077 0.000 2.191 10 E HA 0.335 4.686 4.350 0.000 0.000 0.278 10 E C 0.623 177.246 176.600 0.038 0.000 0.972 10 E CA -0.608 55.818 56.400 0.045 0.000 0.804 10 E CB 2.496 32.219 29.700 0.039 0.000 1.110 10 E HN 0.471 nan 8.360 nan 0.000 0.394 11 R N 2.634 123.142 120.500 0.014 0.000 2.083 11 R HA -0.146 4.194 4.340 0.000 0.000 0.237 11 R C 1.955 178.258 176.300 0.006 0.000 1.137 11 R CA 1.966 58.065 56.100 -0.001 0.000 0.951 11 R CB -0.508 29.786 30.300 -0.011 0.000 0.851 11 R HN 0.738 nan 8.270 nan 0.000 0.434 12 G N -1.069 107.740 108.800 0.014 0.000 2.462 12 G HA2 -0.229 3.732 3.960 0.000 0.000 0.220 12 G HA3 -0.229 3.732 3.960 0.000 0.000 0.220 12 G C 1.168 176.083 174.900 0.026 0.000 1.121 12 G CA 1.331 46.441 45.100 0.017 0.000 0.758 12 G HN 0.380 nan 8.290 nan 0.000 0.559 13 T N 0.347 114.925 114.554 0.041 0.000 2.901 13 T HA 0.103 4.454 4.350 0.000 0.000 0.252 13 T C 2.270 177.014 174.700 0.074 0.000 1.035 13 T CA 0.467 62.606 62.100 0.064 0.000 1.142 13 T CB -0.043 68.876 68.868 0.086 0.000 0.869 13 T HN 0.194 nan 8.240 nan 0.000 0.442 14 I N 1.159 121.767 120.570 0.064 0.000 2.226 14 I HA -0.108 4.063 4.170 0.000 0.000 0.245 14 I C 1.737 177.812 176.117 -0.069 0.000 1.100 14 I CA 1.359 62.640 61.300 -0.033 0.000 1.374 14 I CB -0.032 37.880 38.000 -0.145 0.000 1.057 14 I HN 0.191 nan 8.210 nan 0.000 0.413 15 L N -0.407 120.790 121.223 -0.043 0.000 2.465 15 L HA -0.125 4.215 4.340 0.000 0.000 0.224 15 L C 2.087 178.935 176.870 -0.036 0.000 1.145 15 L CA 0.779 55.592 54.840 -0.045 0.000 0.834 15 L CB -0.646 41.395 42.059 -0.030 0.000 0.944 15 L HN 0.208 nan 8.230 nan 0.000 0.451 16 T N -1.640 112.907 114.554 -0.012 0.000 3.037 16 T HA 0.057 4.407 4.350 0.000 0.000 0.252 16 T C 0.889 175.589 174.700 0.000 0.000 1.073 16 T CA 0.241 62.341 62.100 -0.001 0.000 1.091 16 T CB 0.215 69.093 68.868 0.016 0.000 0.935 16 T HN 0.271 nan 8.240 nan 0.000 0.488 17 Q N 1.770 121.574 119.800 0.008 0.000 2.221 17 Q HA 0.309 4.650 4.340 0.000 0.000 0.242 17 Q C -2.329 173.667 176.000 -0.007 0.000 0.940 17 Q CA -2.179 53.639 55.803 0.026 0.000 0.896 17 Q CB 1.027 29.823 28.738 0.097 0.000 1.226 17 Q HN 0.207 nan 8.270 nan 0.000 0.463 18 P HA 0.007 nan 4.420 nan 0.000 0.275 18 P C 0.152 177.434 177.300 -0.030 0.000 1.266 18 P CA 0.189 63.275 63.100 -0.025 0.000 0.793 18 P CB 0.277 31.967 31.700 -0.017 0.000 1.074 19 G N -1.407 107.342 108.800 -0.085 0.000 2.233 19 G HA2 -0.191 3.769 3.960 0.000 0.000 0.270 19 G HA3 -0.191 3.769 3.960 0.000 0.000 0.270 19 G C -0.068 174.707 174.900 -0.209 0.000 1.011 19 G CA 0.154 45.168 45.100 -0.144 0.000 0.762 19 G HN 0.491 nan 8.290 nan 0.000 0.511 20 V N 0.523 120.317 119.914 -0.200 0.000 2.394 20 V HA 0.605 4.725 4.120 0.000 0.000 0.282 20 V C 0.345 176.352 176.094 -0.144 0.000 1.031 20 V CA -0.841 61.345 62.300 -0.189 0.000 0.881 20 V CB 1.155 32.864 31.823 -0.191 0.000 0.982 20 V HN 0.198 nan 8.190 nan 0.000 0.451 21 F N 2.796 122.769 119.950 0.038 0.000 2.438 21 F HA 0.566 5.094 4.527 0.000 0.000 0.356 21 F C 1.098 176.908 175.800 0.016 0.000 1.099 21 F CA -0.021 58.022 58.000 0.071 0.000 1.185 21 F CB 1.043 40.062 39.000 0.031 0.000 1.115 21 F HN 0.553 nan 8.300 nan 0.000 0.526 22 G N 2.677 111.560 108.800 0.138 0.000 2.322 22 G HA2 0.536 4.497 3.960 0.000 0.000 0.309 22 G HA3 0.536 4.497 3.960 0.000 0.000 0.309 22 G C -1.399 173.396 174.900 -0.175 0.000 1.121 22 G CA -0.532 44.360 45.100 -0.346 0.000 0.886 22 G HN 0.473 nan 8.290 nan 0.000 0.447 23 V N 3.151 122.900 119.914 -0.275 0.000 2.325 23 V HA 0.353 4.473 4.120 0.000 0.000 0.280 23 V C -0.845 175.148 176.094 -0.168 0.000 1.016 23 V CA -0.704 61.539 62.300 -0.096 0.000 0.818 23 V CB 0.461 32.266 31.823 -0.029 0.000 1.019 23 V HN 0.601 nan 8.190 nan 0.000 0.434 24 F N 2.414 122.371 119.950 0.011 0.000 2.410 24 F HA 0.620 5.147 4.527 0.000 0.000 0.349 24 F C 0.757 176.623 175.800 0.110 0.000 1.117 24 F CA -0.296 57.774 58.000 0.116 0.000 1.104 24 F CB 1.836 40.869 39.000 0.055 0.000 1.122 24 F HN 0.346 nan 8.300 nan 0.000 0.483 25 T N 3.989 118.754 114.554 0.351 0.000 2.985 25 T HA 0.401 4.751 4.350 0.000 0.000 0.315 25 T C -0.446 174.358 174.700 0.174 0.000 1.001 25 T CA -0.723 61.480 62.100 0.171 0.000 1.016 25 T CB 0.800 69.769 68.868 0.168 0.000 0.993 25 T HN 0.185 nan 8.240 nan 0.000 0.454 26 M N 3.509 123.096 119.600 -0.021 0.000 2.144 26 M HA 0.562 5.042 4.480 0.000 0.000 0.356 26 M C -0.866 175.263 176.300 -0.284 0.000 1.217 26 M CA -0.887 54.404 55.300 -0.015 0.000 1.087 26 M CB -0.130 32.456 32.600 -0.024 0.000 1.609 26 M HN 0.458 nan 8.290 nan 0.000 0.467 27 F N 2.017 121.800 119.950 -0.279 0.000 2.480 27 F HA 0.575 5.102 4.527 0.000 0.000 0.329 27 F C 0.298 175.885 175.800 -0.354 0.000 1.091 27 F CA -0.705 57.048 58.000 -0.411 0.000 0.972 27 F CB 1.509 39.939 39.000 -0.950 0.000 1.150 27 F HN 0.353 nan 8.300 nan 0.000 0.467 28 K N 4.774 125.260 120.400 0.143 0.000 2.483 28 K HA 0.477 4.797 4.320 0.000 0.000 0.256 28 K C -1.119 175.588 176.600 0.179 0.000 0.961 28 K CA -0.527 55.832 56.287 0.119 0.000 0.873 28 K CB 0.927 33.462 32.500 0.059 0.000 1.107 28 K HN 0.659 nan 8.250 nan 0.000 0.432 29 L N 4.090 125.391 121.223 0.130 0.000 2.514 29 L HA 0.135 4.476 4.340 0.000 0.000 0.280 29 L C 0.870 177.809 176.870 0.115 0.000 1.223 29 L CA 0.245 55.118 54.840 0.056 0.000 0.864 29 L CB 0.242 42.219 42.059 -0.138 0.000 1.118 29 L HN 0.510 nan 8.230 nan 0.000 0.494 30 R N 3.304 123.890 120.500 0.144 0.000 2.500 30 R HA 0.201 4.542 4.340 0.000 0.000 0.275 30 R C -1.453 174.968 176.300 0.201 0.000 1.051 30 R CA -1.619 54.581 56.100 0.167 0.000 1.088 30 R CB 0.618 31.011 30.300 0.155 0.000 1.063 30 R HN 0.349 nan 8.270 nan 0.000 0.511 31 P HA -0.217 nan 4.420 nan 0.000 0.216 31 P C 0.213 177.611 177.300 0.164 0.000 1.157 31 P CA 1.472 64.663 63.100 0.151 0.000 0.880 31 P CB 0.062 31.825 31.700 0.106 0.000 0.791 32 D N -1.866 118.624 120.400 0.151 0.000 2.346 32 D HA -0.128 4.512 4.640 0.000 0.000 0.248 32 D C 1.370 177.777 176.300 0.179 0.000 1.173 32 D CA -0.124 53.950 54.000 0.124 0.000 0.878 32 D CB -1.346 39.507 40.800 0.088 0.000 0.919 32 D HN 0.424 nan 8.370 nan 0.000 0.513 33 W N 1.594 122.919 121.300 0.041 0.000 2.576 33 W HA 0.035 4.695 4.660 0.000 0.000 0.270 33 W C 0.405 176.940 176.519 0.027 0.000 1.255 33 W CA -0.006 57.360 57.345 0.036 0.000 1.314 33 W CB -0.097 29.396 29.460 0.055 0.000 1.101 33 W HN -0.119 nan 8.180 nan 0.000 0.595 34 N N 1.360 120.088 118.700 0.046 0.000 2.571 34 N HA -0.089 4.651 4.740 0.000 0.000 0.189 34 N C 1.019 176.466 175.510 -0.104 0.000 1.154 34 N CA 0.969 53.977 53.050 -0.069 0.000 0.907 34 N CB -0.114 38.394 38.487 0.036 0.000 0.977 34 N HN 0.364 nan 8.380 nan 0.000 0.449 35 K N -0.084 120.263 120.400 -0.088 0.000 2.374 35 K HA 0.190 4.510 4.320 0.000 0.000 0.202 35 K C -0.087 176.446 176.600 -0.112 0.000 1.040 35 K CA -0.068 56.174 56.287 -0.075 0.000 1.085 35 K CB 1.317 33.805 32.500 -0.020 0.000 0.873 35 K HN -0.128 nan 8.250 nan 0.000 0.539 36 V N 4.087 123.885 119.914 -0.193 0.000 2.572 36 V HA 0.052 4.172 4.120 0.000 0.000 0.291 36 V C -2.265 173.678 176.094 -0.253 0.000 1.039 36 V CA -1.438 60.725 62.300 -0.227 0.000 1.055 36 V CB 0.502 32.125 31.823 -0.335 0.000 0.969 36 V HN 0.078 nan 8.190 nan 0.000 0.482 37 P HA -0.018 nan 4.420 nan 0.000 0.254 37 P C -0.058 177.142 177.300 -0.166 0.000 1.186 37 P CA 0.199 63.215 63.100 -0.139 0.000 0.868 37 P CB 0.106 31.750 31.700 -0.094 0.000 0.856 38 V N 3.630 123.439 119.914 -0.176 0.000 2.655 38 V HA 0.016 4.136 4.120 0.000 0.000 0.273 38 V C 1.183 177.211 176.094 -0.110 0.000 0.957 38 V CA 2.212 64.416 62.300 -0.160 0.000 1.167 38 V CB -1.369 30.378 31.823 -0.125 0.000 0.923 38 V HN 0.872 nan 8.190 nan 0.000 0.462 39 A N 4.019 126.775 122.820 -0.107 0.000 2.734 39 A HA -0.065 4.255 4.320 0.000 0.000 0.214 39 A C 1.547 179.093 177.584 -0.063 0.000 2.545 39 A CA 0.516 52.511 52.037 -0.070 0.000 1.733 39 A CB -1.097 17.869 19.000 -0.058 0.000 0.273 39 A HN 0.671 nan 8.150 nan 0.000 0.538 40 E N 0.107 120.254 120.200 -0.087 0.000 2.276 40 E HA 0.095 4.446 4.350 0.000 0.000 0.193 40 E C 1.945 178.502 176.600 -0.072 0.000 0.983 40 E CA 0.445 56.803 56.400 -0.069 0.000 0.861 40 E CB 0.085 29.740 29.700 -0.075 0.000 0.817 40 E HN 0.602 nan 8.360 nan 0.000 0.485 41 R N 0.431 120.830 120.500 -0.168 0.000 2.092 41 R HA -0.023 4.317 4.340 0.000 0.000 0.231 41 R C 2.138 178.437 176.300 -0.001 0.000 1.119 41 R CA 1.069 57.066 56.100 -0.171 0.000 0.970 41 R CB 0.111 30.131 30.300 -0.467 0.000 0.864 41 R HN -0.069 nan 8.270 nan 0.000 0.440 42 K N -0.562 119.819 120.400 -0.033 0.000 2.288 42 K HA 0.022 4.342 4.320 0.000 0.000 0.201 42 K C 1.588 178.194 176.600 0.009 0.000 1.048 42 K CA 1.117 57.401 56.287 -0.005 0.000 0.956 42 K CB 0.121 32.608 32.500 -0.022 0.000 0.746 42 K HN 0.261 nan 8.250 nan 0.000 0.461 43 G N 0.196 109.000 108.800 0.007 0.000 3.371 43 G HA2 0.192 4.152 3.960 0.000 0.000 0.248 43 G HA3 0.192 4.152 3.960 0.000 0.000 0.248 43 G C 1.231 176.150 174.900 0.031 0.000 1.161 43 G CA 0.462 45.570 45.100 0.013 0.000 0.796 43 G HN 0.229 nan 8.290 nan 0.000 0.539 44 A N 0.839 123.694 122.820 0.059 0.000 1.903 44 A HA 0.465 4.785 4.320 0.000 0.000 0.213 44 A C 2.686 180.303 177.584 0.055 0.000 1.185 44 A CA 1.636 53.724 52.037 0.085 0.000 0.628 44 A CB -0.491 18.629 19.000 0.199 0.000 0.830 44 A HN 0.556 nan 8.150 nan 0.000 0.446 45 A N -0.157 122.688 122.820 0.041 0.000 1.902 45 A HA -0.152 4.168 4.320 0.000 0.000 0.217 45 A C 1.939 179.539 177.584 0.026 0.000 1.181 45 A CA 2.139 54.187 52.037 0.018 0.000 0.623 45 A CB -0.467 18.532 19.000 -0.002 0.000 0.818 45 A HN 0.471 nan 8.150 nan 0.000 0.443 46 E N 0.100 120.315 120.200 0.025 0.000 2.110 46 E HA -0.201 4.149 4.350 0.000 0.000 0.193 46 E C 1.910 178.533 176.600 0.037 0.000 0.988 46 E CA 1.627 58.042 56.400 0.026 0.000 0.804 46 E CB -0.253 29.458 29.700 0.017 0.000 0.745 46 E HN 0.736 nan 8.360 nan 0.000 0.458 47 E N -0.791 119.433 120.200 0.040 0.000 2.106 47 E HA -0.131 4.219 4.350 0.000 0.000 0.192 47 E C 1.869 178.513 176.600 0.075 0.000 0.984 47 E CA 1.247 57.672 56.400 0.043 0.000 0.806 47 E CB 0.157 29.872 29.700 0.024 0.000 0.750 47 E HN 0.175 nan 8.360 nan 0.000 0.458 48 V N 1.262 121.237 119.914 0.101 0.000 2.379 48 V HA -0.198 3.922 4.120 0.000 0.000 0.245 48 V C 2.453 178.645 176.094 0.163 0.000 1.044 48 V CA 1.760 64.166 62.300 0.178 0.000 1.036 48 V CB -0.476 31.475 31.823 0.213 0.000 0.664 48 V HN 0.223 nan 8.190 nan 0.000 0.453 49 K N 0.119 120.580 120.400 0.101 0.000 2.152 49 K HA -0.206 4.114 4.320 0.000 0.000 0.206 49 K C 2.206 178.859 176.600 0.087 0.000 1.048 49 K CA 1.410 57.744 56.287 0.078 0.000 0.933 49 K CB -0.065 32.460 32.500 0.041 0.000 0.721 49 K HN 0.375 nan 8.250 nan 0.000 0.447 50 K N 0.256 120.707 120.400 0.086 0.000 2.228 50 K HA -0.097 4.223 4.320 0.000 0.000 0.202 50 K C 1.973 178.648 176.600 0.125 0.000 1.051 50 K CA 0.445 56.782 56.287 0.082 0.000 0.960 50 K CB 0.019 32.553 32.500 0.057 0.000 0.743 50 K HN 0.070 nan 8.250 nan 0.000 0.458 51 L N 1.375 122.704 121.223 0.176 0.000 2.156 51 L HA -0.055 4.285 4.340 0.000 0.000 0.208 51 L C 1.793 178.933 176.870 0.450 0.000 1.095 51 L CA 1.289 56.300 54.840 0.284 0.000 0.770 51 L CB -0.070 42.127 42.059 0.229 0.000 0.914 51 L HN 0.074 nan 8.230 nan 0.000 0.439 52 I N -0.913 119.859 120.570 0.338 0.000 2.202 52 I HA -0.245 3.926 4.170 0.000 0.000 0.242 52 I C 2.264 178.464 176.117 0.138 0.000 1.091 52 I CA 1.173 62.604 61.300 0.218 0.000 1.368 52 I CB -0.489 37.573 38.000 0.103 0.000 1.058 52 I HN 0.275 nan 8.210 nan 0.000 0.410 53 E N 1.222 121.486 120.200 0.107 0.000 2.058 53 E HA -0.285 4.065 4.350 0.000 0.000 0.194 53 E C 2.153 178.788 176.600 0.059 0.000 0.997 53 E CA 1.286 57.725 56.400 0.064 0.000 0.801 53 E CB -0.141 29.587 29.700 0.046 0.000 0.746 53 E HN 0.342 nan 8.360 nan 0.000 0.450 54 K N 0.430 120.876 120.400 0.076 0.000 2.059 54 K HA -0.216 4.104 4.320 0.000 0.000 0.212 54 K C 1.124 177.664 176.600 -0.101 0.000 1.050 54 K CA 1.648 57.929 56.287 -0.010 0.000 0.927 54 K CB -0.117 32.389 32.500 0.009 0.000 0.714 54 K HN 0.209 nan 8.250 nan 0.000 0.447 55 H N -0.092 119.030 119.070 0.087 0.000 2.567 55 H HA 0.163 4.719 4.556 0.000 0.000 0.294 55 H C 0.941 176.270 175.328 0.000 0.000 1.050 55 H CA -0.074 56.010 56.048 0.060 0.000 1.168 55 H CB 0.496 30.321 29.762 0.106 0.000 1.422 55 H HN 0.173 nan 8.280 nan 0.000 0.562 56 K N 0.299 120.736 120.400 0.063 0.000 2.071 56 K HA -0.220 4.101 4.320 0.000 0.000 0.217 56 K C 0.678 177.300 176.600 0.037 0.000 1.054 56 K CA 1.990 58.296 56.287 0.032 0.000 0.937 56 K CB 0.054 32.565 32.500 0.018 0.000 0.719 56 K HN 0.394 nan 8.250 nan 0.000 0.454 57 D N -0.740 119.685 120.400 0.042 0.000 2.350 57 D HA 0.012 4.652 4.640 0.000 0.000 0.213 57 D C 1.138 177.488 176.300 0.083 0.000 1.031 57 D CA 0.386 54.417 54.000 0.051 0.000 0.861 57 D CB 0.143 40.961 40.800 0.030 0.000 0.926 57 D HN 0.189 nan 8.370 nan 0.000 0.520 58 N N 0.017 118.781 118.700 0.107 0.000 2.482 58 N HA 0.021 4.761 4.740 0.000 0.000 0.179 58 N C 0.788 176.355 175.510 0.095 0.000 1.039 58 N CA 0.463 53.598 53.050 0.142 0.000 0.884 58 N CB 1.487 40.130 38.487 0.259 0.000 1.113 58 N HN 0.114 nan 8.380 nan 0.000 0.440 59 V N -1.825 118.101 119.914 0.019 0.000 3.202 59 V HA 0.639 4.759 4.120 0.000 0.000 0.306 59 V C -1.274 174.724 176.094 -0.160 0.000 1.283 59 V CA -1.237 60.996 62.300 -0.111 0.000 1.065 59 V CB 2.401 34.056 31.823 -0.280 0.000 1.079 59 V HN -0.094 nan 8.190 nan 0.000 0.448 60 L N 1.244 122.343 121.223 -0.207 0.000 2.362 60 L HA 0.894 5.234 4.340 0.000 0.000 0.275 60 L C -0.826 175.879 176.870 -0.274 0.000 0.998 60 L CA -0.247 54.473 54.840 -0.200 0.000 0.820 60 L CB 1.831 43.806 42.059 -0.140 0.000 1.270 60 L HN 0.700 nan 8.230 nan 0.000 0.415 61 V N 3.486 123.236 119.914 -0.274 0.000 2.667 61 V HA 0.671 4.791 4.120 0.000 0.000 0.308 61 V C -0.906 175.074 176.094 -0.190 0.000 1.048 61 V CA -0.627 61.519 62.300 -0.257 0.000 0.928 61 V CB 1.957 33.609 31.823 -0.284 0.000 1.004 61 V HN 0.749 nan 8.190 nan 0.000 0.444 62 D N 2.153 122.435 120.400 -0.196 0.000 2.756 62 D HA 0.621 5.262 4.640 0.000 0.000 0.226 62 D C -1.594 174.316 176.300 -0.651 0.000 1.186 62 D CA -0.346 53.405 54.000 -0.416 0.000 0.845 62 D CB 2.903 43.488 40.800 -0.358 0.000 1.610 62 D HN 0.272 nan 8.370 nan 0.000 0.465 63 L N 2.153 122.787 121.223 -0.983 0.000 2.436 63 L HA 0.505 4.845 4.340 0.000 0.000 0.268 63 L C -1.838 174.424 176.870 -1.014 0.000 0.974 63 L CA -0.590 53.652 54.840 -0.996 0.000 0.826 63 L CB 1.375 42.978 42.059 -0.758 0.000 1.291 63 L HN 0.335 nan 8.230 nan 0.000 0.406 64 Y N 4.110 124.116 120.300 -0.490 0.000 2.524 64 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 64 Y C -0.737 175.107 175.900 -0.093 0.000 1.005 64 Y CA -1.056 56.844 58.100 -0.332 0.000 1.025 64 Y CB 1.940 40.031 38.460 -0.615 0.000 1.275 64 Y HN 0.448 nan 8.280 nan 0.000 0.460 65 L N 2.500 123.864 121.223 0.234 0.000 2.264 65 L HA 0.528 4.868 4.340 0.000 0.000 0.289 65 L C 0.668 177.699 176.870 0.268 0.000 1.044 65 L CA 0.312 55.288 54.840 0.227 0.000 0.807 65 L CB 1.046 43.205 42.059 0.168 0.000 1.192 65 L HN 0.913 nan 8.230 nan 0.000 0.425 66 T N 0.596 115.308 114.554 0.264 0.000 3.058 66 T HA 0.214 4.564 4.350 0.000 0.000 0.278 66 T C 0.861 175.648 174.700 0.145 0.000 0.974 66 T CA -0.391 61.841 62.100 0.219 0.000 0.893 66 T CB -0.174 68.844 68.868 0.249 0.000 1.138 66 T HN 0.480 nan 8.240 nan 0.000 0.529 67 R N 1.276 121.866 120.500 0.150 0.000 2.504 67 R HA 0.366 4.706 4.340 0.000 0.000 0.291 67 R C 1.519 177.869 176.300 0.083 0.000 0.974 67 R CA 1.791 57.956 56.100 0.108 0.000 1.077 67 R CB -0.544 29.826 30.300 0.117 0.000 0.926 67 R HN 0.567 nan 8.270 nan 0.000 0.407 68 G N 3.155 111.989 108.800 0.056 0.000 2.195 68 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 68 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 68 G C 0.399 175.317 174.900 0.031 0.000 0.984 68 G CA 0.261 45.386 45.100 0.042 0.000 0.633 68 G HN 0.572 nan 8.290 nan 0.000 0.525 69 L N -0.735 120.508 121.223 0.033 0.000 2.878 69 L HA 0.414 4.754 4.340 0.000 0.000 0.253 69 L C 0.146 177.010 176.870 -0.009 0.000 1.135 69 L CA 0.172 55.020 54.840 0.014 0.000 0.943 69 L CB 0.519 42.599 42.059 0.035 0.000 1.307 69 L HN 0.046 nan 8.230 nan 0.000 0.545 70 E N -0.659 119.537 120.200 -0.007 0.000 2.292 70 E HA 0.278 4.628 4.350 0.000 0.000 0.272 70 E C 0.077 176.641 176.600 -0.061 0.000 0.881 70 E CA -0.132 56.246 56.400 -0.036 0.000 0.754 70 E CB 2.236 31.921 29.700 -0.026 0.000 1.201 70 E HN -0.174 nan 8.360 nan 0.000 0.425 71 T N 1.005 115.506 114.554 -0.089 0.000 2.812 71 T HA -0.043 4.308 4.350 0.000 0.000 0.264 71 T C 0.791 175.362 174.700 -0.215 0.000 1.042 71 T CA 1.043 63.070 62.100 -0.122 0.000 1.140 71 T CB -0.011 68.790 68.868 -0.111 0.000 0.870 71 T HN 0.343 nan 8.240 nan 0.000 0.445 72 N N 1.478 120.037 118.700 -0.236 0.000 2.458 72 N HA 0.284 5.025 4.740 0.000 0.000 0.274 72 N C -0.898 174.440 175.510 -0.287 0.000 1.242 72 N CA -0.381 52.425 53.050 -0.406 0.000 0.904 72 N CB 0.563 38.871 38.487 -0.299 0.000 1.206 72 N HN 0.295 nan 8.380 nan 0.000 0.510 73 S N -1.867 113.723 115.700 -0.184 0.000 2.597 73 S HA 0.249 4.719 4.470 0.000 0.000 0.274 73 S C -0.954 173.640 174.600 -0.011 0.000 1.132 73 S CA -0.891 57.257 58.200 -0.088 0.000 0.835 73 S CB 1.685 64.870 63.200 -0.025 0.000 1.092 73 S HN -0.087 nan 8.310 nan 0.000 0.457 74 D N 0.023 120.442 120.400 0.032 0.000 2.449 74 D HA 0.335 4.975 4.640 0.000 0.000 0.210 74 D C -0.208 176.303 176.300 0.352 0.000 1.094 74 D CA 0.793 54.899 54.000 0.177 0.000 0.846 74 D CB 0.682 41.619 40.800 0.229 0.000 1.003 74 D HN 0.590 nan 8.370 nan 0.000 0.504 75 F N 0.384 120.450 119.950 0.193 0.000 2.714 75 F HA 0.420 4.948 4.527 0.000 0.000 0.313 75 F C -1.920 174.082 175.800 0.336 0.000 1.104 75 F CA -1.860 56.247 58.000 0.178 0.000 1.005 75 F CB 0.096 39.092 39.000 -0.006 0.000 1.268 75 F HN -0.243 nan 8.300 nan 0.000 0.449 76 F N 0.834 120.929 119.950 0.241 0.000 2.631 76 F HA 0.935 5.462 4.527 0.000 0.000 0.328 76 F C -1.965 173.976 175.800 0.235 0.000 1.067 76 F CA -2.322 55.833 58.000 0.258 0.000 0.969 76 F CB 1.400 40.549 39.000 0.248 0.000 1.332 76 F HN 0.427 nan 8.300 nan 0.000 0.490 77 F N 0.953 121.121 119.950 0.364 0.000 2.508 77 F HA 0.592 5.119 4.527 0.000 0.000 0.325 77 F C -0.013 175.864 175.800 0.128 0.000 1.090 77 F CA -0.769 57.294 58.000 0.106 0.000 0.945 77 F CB 2.040 41.090 39.000 0.083 0.000 1.156 77 F HN 0.557 nan 8.300 nan 0.000 0.463 78 R N 4.450 125.042 120.500 0.155 0.000 2.288 78 R HA 0.508 4.848 4.340 0.000 0.000 0.326 78 R C -1.553 174.602 176.300 -0.241 0.000 0.959 78 R CA -0.540 55.412 56.100 -0.247 0.000 0.834 78 R CB 0.425 30.535 30.300 -0.317 0.000 1.157 78 R HN 0.486 nan 8.270 nan 0.000 0.470 79 I N 3.441 123.839 120.570 -0.286 0.000 2.359 79 I HA 0.297 4.467 4.170 0.000 0.000 0.294 79 I C -0.462 175.501 176.117 -0.257 0.000 0.987 79 I CA -0.968 60.181 61.300 -0.251 0.000 1.225 79 I CB 1.306 39.190 38.000 -0.193 0.000 1.366 79 I HN 0.589 nan 8.210 nan 0.000 0.466 80 N N 4.202 122.776 118.700 -0.211 0.000 2.407 80 N HA 0.709 5.449 4.740 0.000 0.000 0.277 80 N C -0.710 174.715 175.510 -0.141 0.000 0.995 80 N CA -0.335 52.626 53.050 -0.149 0.000 0.903 80 N CB 2.209 40.615 38.487 -0.135 0.000 1.218 80 N HN 0.812 nan 8.380 nan 0.000 0.487 81 A N 1.193 123.973 122.820 -0.066 0.000 2.423 81 A HA 0.460 4.781 4.320 0.000 0.000 0.304 81 A C -0.814 176.783 177.584 0.021 0.000 1.104 81 A CA -0.510 51.516 52.037 -0.018 0.000 0.757 81 A CB 0.556 19.579 19.000 0.039 0.000 1.313 81 A HN 0.758 nan 8.150 nan 0.000 0.423 82 Y N -0.160 120.234 120.300 0.156 0.000 2.490 82 Y HA 0.221 4.771 4.550 0.000 0.000 0.281 82 Y C 0.192 176.261 175.900 0.282 0.000 1.174 82 Y CA 0.774 58.995 58.100 0.201 0.000 1.295 82 Y CB 0.626 39.153 38.460 0.112 0.000 1.062 82 Y HN 0.606 nan 8.280 nan 0.000 0.522 83 D N -0.901 119.682 120.400 0.305 0.000 2.591 83 D HA 0.090 4.730 4.640 0.000 0.000 0.222 83 D C 0.201 176.430 176.300 -0.118 0.000 1.360 83 D CA -0.315 53.738 54.000 0.089 0.000 0.967 83 D CB 1.040 41.901 40.800 0.102 0.000 1.456 83 D HN -0.016 nan 8.370 nan 0.000 0.588 84 L N 4.263 125.192 121.223 -0.490 0.000 2.083 84 L HA 0.074 4.414 4.340 0.000 0.000 0.209 84 L C 2.088 178.831 176.870 -0.211 0.000 1.083 84 L CA 2.558 57.109 54.840 -0.481 0.000 0.752 84 L CB -0.608 40.984 42.059 -0.779 0.000 0.899 84 L HN 0.542 nan 8.230 nan 0.000 0.433 85 A N -0.406 122.317 122.820 -0.161 0.000 1.903 85 A HA -0.308 4.012 4.320 0.000 0.000 0.219 85 A C 2.333 179.899 177.584 -0.030 0.000 1.191 85 A CA 2.335 54.327 52.037 -0.075 0.000 0.638 85 A CB -0.618 18.354 19.000 -0.047 0.000 0.823 85 A HN 0.543 nan 8.150 nan 0.000 0.451 86 K N -0.611 119.783 120.400 -0.010 0.000 2.283 86 K HA 0.035 4.356 4.320 0.000 0.000 0.202 86 K C 2.173 178.790 176.600 0.028 0.000 1.048 86 K CA 0.814 57.125 56.287 0.041 0.000 0.948 86 K CB -0.230 32.314 32.500 0.073 0.000 0.742 86 K HN 0.495 nan 8.250 nan 0.000 0.458 87 A N 1.235 124.047 122.820 -0.012 0.000 1.874 87 A HA -0.187 4.133 4.320 0.000 0.000 0.214 87 A C 2.142 179.733 177.584 0.013 0.000 1.189 87 A CA 1.056 53.087 52.037 -0.010 0.000 0.615 87 A CB -0.410 18.567 19.000 -0.038 0.000 0.830 87 A HN 0.285 nan 8.150 nan 0.000 0.443 88 Q N -0.469 119.323 119.800 -0.015 0.000 2.030 88 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 88 Q C 2.079 178.074 176.000 -0.008 0.000 0.986 88 Q CA 2.487 58.283 55.803 -0.012 0.000 0.843 88 Q CB -0.418 28.304 28.738 -0.026 0.000 0.904 88 Q HN 0.595 nan 8.270 nan 0.000 0.420 89 T N 0.941 115.499 114.554 0.008 0.000 2.624 89 T HA -0.239 4.111 4.350 0.000 0.000 0.268 89 T C 1.323 175.999 174.700 -0.040 0.000 1.041 89 T CA 1.669 63.782 62.100 0.022 0.000 1.159 89 T CB -0.693 68.230 68.868 0.092 0.000 0.863 89 T HN 0.384 nan 8.240 nan 0.000 0.434 90 F N 1.660 121.464 119.950 -0.242 0.000 2.043 90 F HA -0.190 4.337 4.527 0.000 0.000 0.297 90 F C 2.231 177.885 175.800 -0.244 0.000 1.121 90 F CA 1.489 59.225 58.000 -0.441 0.000 1.199 90 F CB -0.397 38.315 39.000 -0.480 0.000 0.968 90 F HN 0.005 nan 8.300 nan 0.000 0.478 91 M N -0.111 119.377 119.600 -0.188 0.000 2.213 91 M HA -0.169 4.311 4.480 0.000 0.000 0.263 91 M C 2.304 178.538 176.300 -0.111 0.000 1.062 91 M CA 1.467 56.658 55.300 -0.181 0.000 1.105 91 M CB -1.412 31.184 32.600 -0.006 0.000 1.385 91 M HN 0.210 nan 8.290 nan 0.000 0.417 92 R N 0.197 120.638 120.500 -0.099 0.000 2.090 92 R HA -0.094 4.246 4.340 0.000 0.000 0.228 92 R C 1.906 178.148 176.300 -0.097 0.000 1.110 92 R CA 1.230 57.297 56.100 -0.055 0.000 0.973 92 R CB 0.112 30.391 30.300 -0.035 0.000 0.869 92 R HN 0.417 nan 8.270 nan 0.000 0.440 93 E N -0.804 119.297 120.200 -0.165 0.000 2.216 93 E HA -0.143 4.207 4.350 0.000 0.000 0.192 93 E C 1.399 177.864 176.600 -0.226 0.000 0.988 93 E CA 0.651 56.954 56.400 -0.162 0.000 0.834 93 E CB -0.019 29.612 29.700 -0.116 0.000 0.772 93 E HN 0.303 nan 8.360 nan 0.000 0.479 94 F N 1.559 121.205 119.950 -0.507 0.000 2.293 94 F HA -0.062 4.465 4.527 0.000 0.000 0.300 94 F C 1.847 177.482 175.800 -0.274 0.000 1.086 94 F CA 1.140 58.849 58.000 -0.485 0.000 1.375 94 F CB 0.202 38.748 39.000 -0.757 0.000 1.045 94 F HN -0.230 nan 8.300 nan 0.000 0.516 95 R N -0.546 119.777 120.500 -0.295 0.000 2.299 95 R HA 0.044 4.384 4.340 0.000 0.000 0.197 95 R C 1.900 178.053 176.300 -0.244 0.000 0.971 95 R CA 0.825 56.760 56.100 -0.275 0.000 1.030 95 R CB -0.157 30.148 30.300 0.009 0.000 0.932 95 R HN 0.198 nan 8.270 nan 0.000 0.477 96 S N -0.344 115.221 115.700 -0.225 0.000 2.501 96 S HA -0.011 4.460 4.470 0.000 0.000 0.220 96 S C 0.933 175.421 174.600 -0.187 0.000 0.997 96 S CA 0.230 58.334 58.200 -0.160 0.000 0.919 96 S CB 0.358 63.495 63.200 -0.105 0.000 0.778 96 S HN 0.212 nan 8.310 nan 0.000 0.523 97 T N 1.982 116.354 114.554 -0.304 0.000 2.795 97 T HA 0.033 4.383 4.350 0.000 0.000 0.314 97 T C 1.554 176.113 174.700 -0.234 0.000 1.069 97 T CA 0.473 62.403 62.100 -0.284 0.000 1.071 97 T CB 0.568 69.185 68.868 -0.418 0.000 0.988 97 T HN 0.241 nan 8.240 nan 0.000 0.543 98 T N 2.628 117.112 114.554 -0.116 0.000 2.622 98 T HA -0.147 4.204 4.350 0.000 0.000 0.266 98 T C 2.139 176.844 174.700 0.008 0.000 1.047 98 T CA 1.888 63.984 62.100 -0.005 0.000 1.159 98 T CB -0.494 68.421 68.868 0.079 0.000 0.863 98 T HN 0.573 nan 8.240 nan 0.000 0.422 99 V N 1.737 121.598 119.914 -0.090 0.000 2.282 99 V HA -0.137 3.984 4.120 0.000 0.000 0.249 99 V C 2.915 178.777 176.094 -0.388 0.000 1.057 99 V CA 1.968 64.078 62.300 -0.317 0.000 1.032 99 V CB -1.761 29.831 31.823 -0.385 0.000 0.645 99 V HN 0.595 nan 8.190 nan 0.000 0.447 100 G N -0.369 108.030 108.800 -0.668 0.000 2.450 100 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 100 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 100 G C 1.665 176.403 174.900 -0.271 0.000 1.130 100 G CA 0.968 45.635 45.100 -0.722 0.000 0.760 100 G HN 0.519 nan 8.290 nan 0.000 0.557 101 K N 0.163 120.456 120.400 -0.178 0.000 2.148 101 K HA -0.051 4.270 4.320 0.000 0.000 0.204 101 K C 0.986 177.601 176.600 0.024 0.000 1.050 101 K CA 1.163 57.420 56.287 -0.050 0.000 0.942 101 K CB -0.033 32.456 32.500 -0.019 0.000 0.724 101 K HN 0.276 nan 8.250 nan 0.000 0.446 102 N N -0.131 118.599 118.700 0.048 0.000 2.320 102 N HA 0.147 4.887 4.740 0.000 0.000 0.237 102 N C -1.018 174.530 175.510 0.064 0.000 1.129 102 N CA -0.149 52.973 53.050 0.121 0.000 0.854 102 N CB 1.440 40.127 38.487 0.334 0.000 1.083 102 N HN 0.064 nan 8.380 nan 0.000 0.504 103 A N -0.233 122.634 122.820 0.078 0.000 2.498 103 A HA 0.643 4.963 4.320 0.000 0.000 0.298 103 A C -1.381 176.364 177.584 0.267 0.000 1.075 103 A CA -0.791 51.358 52.037 0.186 0.000 0.714 103 A CB 1.595 20.758 19.000 0.271 0.000 1.299 103 A HN -0.001 nan 8.150 nan 0.000 0.407 104 D N 0.484 121.052 120.400 0.280 0.000 2.228 104 D HA 0.482 5.123 4.640 0.000 0.000 0.247 104 D C -0.323 176.056 176.300 0.133 0.000 0.995 104 D CA -0.183 53.924 54.000 0.178 0.000 0.903 104 D CB 1.916 42.755 40.800 0.065 0.000 1.205 104 D HN 0.206 nan 8.370 nan 0.000 0.459 105 V N 2.200 122.054 119.914 -0.101 0.000 2.488 105 V HA 0.128 4.248 4.120 0.000 0.000 0.277 105 V C 0.480 176.397 176.094 -0.295 0.000 1.046 105 V CA 0.113 62.206 62.300 -0.345 0.000 0.986 105 V CB 0.573 32.196 31.823 -0.334 0.000 0.989 105 V HN 0.540 nan 8.190 nan 0.000 0.475 106 F N 0.852 120.662 119.950 -0.234 0.000 2.711 106 F HA 0.377 4.904 4.527 0.000 0.000 0.296 106 F C 1.140 176.863 175.800 -0.129 0.000 1.096 106 F CA 0.179 58.096 58.000 -0.139 0.000 1.280 106 F CB 0.944 39.881 39.000 -0.106 0.000 1.060 106 F HN 0.387 nan 8.300 nan 0.000 0.608 107 E N 0.004 120.198 120.200 -0.010 0.000 2.321 107 E HA 0.376 4.726 4.350 0.000 0.000 0.278 107 E C -1.289 175.277 176.600 -0.058 0.000 0.902 107 E CA -0.187 56.196 56.400 -0.029 0.000 0.758 107 E CB 2.399 32.087 29.700 -0.021 0.000 1.213 107 E HN -0.182 nan 8.360 nan 0.000 0.426 108 T N 2.914 117.449 114.554 -0.032 0.000 2.928 108 T HA 0.562 4.912 4.350 0.000 0.000 0.296 108 T C -0.345 174.375 174.700 0.034 0.000 1.000 108 T CA -0.524 61.575 62.100 -0.000 0.000 0.989 108 T CB 0.780 69.631 68.868 -0.028 0.000 1.005 108 T HN 0.200 nan 8.240 nan 0.000 0.442 109 L N 3.021 124.300 121.223 0.094 0.000 2.381 109 L HA 0.728 5.069 4.340 0.000 0.000 0.274 109 L C -0.672 176.287 176.870 0.149 0.000 0.988 109 L CA -1.100 53.797 54.840 0.096 0.000 0.824 109 L CB 1.970 44.059 42.059 0.050 0.000 1.263 109 L HN 0.368 nan 8.230 nan 0.000 0.410 110 V N 1.773 121.753 119.914 0.111 0.000 2.581 110 V HA 0.951 5.071 4.120 0.000 0.000 0.303 110 V C 0.352 176.547 176.094 0.167 0.000 1.041 110 V CA -0.362 62.021 62.300 0.137 0.000 0.907 110 V CB 1.640 33.528 31.823 0.108 0.000 0.994 110 V HN 0.911 nan 8.190 nan 0.000 0.442 111 G N 1.714 110.652 108.800 0.230 0.000 2.623 111 G HA2 0.632 4.592 3.960 0.000 0.000 0.290 111 G HA3 0.632 4.592 3.960 0.000 0.000 0.290 111 G C -2.116 172.985 174.900 0.335 0.000 1.437 111 G CA -0.481 44.783 45.100 0.273 0.000 0.798 111 G HN 0.758 nan 8.290 nan 0.000 0.488 112 V N -0.712 119.376 119.914 0.291 0.000 2.971 112 V HA 0.754 4.874 4.120 0.000 0.000 0.309 112 V C -0.171 176.019 176.094 0.161 0.000 1.130 112 V CA -0.458 61.883 62.300 0.068 0.000 0.964 112 V CB 2.336 33.948 31.823 -0.352 0.000 1.029 112 V HN 0.946 nan 8.190 nan 0.000 0.427 113 T N 5.994 120.568 114.554 0.033 0.000 2.869 113 T HA 0.494 4.844 4.350 0.000 0.000 0.295 113 T C -0.462 174.229 174.700 -0.015 0.000 0.987 113 T CA -0.114 61.985 62.100 -0.001 0.000 1.109 113 T CB 0.449 69.257 68.868 -0.099 0.000 0.932 113 T HN 0.685 nan 8.240 nan 0.000 0.518 114 K N 2.761 123.178 120.400 0.029 0.000 2.466 114 K HA 0.552 4.872 4.320 0.000 0.000 0.260 114 K C -2.548 174.026 176.600 -0.043 0.000 1.011 114 K CA -1.945 54.292 56.287 -0.083 0.000 0.871 114 K CB 1.046 33.359 32.500 -0.311 0.000 1.404 114 K HN 0.305 nan 8.250 nan 0.000 0.450 115 P HA 0.073 nan 4.420 nan 0.000 0.271 115 P C -0.665 176.622 177.300 -0.021 0.000 1.244 115 P CA -0.312 62.768 63.100 -0.032 0.000 0.793 115 P CB 0.375 32.050 31.700 -0.041 0.000 0.984 116 L N 1.804 123.028 121.223 0.001 0.000 2.456 116 L HA 0.078 4.418 4.340 0.000 0.000 0.272 116 L C 1.544 178.394 176.870 -0.033 0.000 1.189 116 L CA 0.216 55.069 54.840 0.022 0.000 0.846 116 L CB 0.060 42.144 42.059 0.041 0.000 1.111 116 L HN 0.356 nan 8.230 nan 0.000 0.475 117 N N 0.496 119.160 118.700 -0.059 0.000 2.414 117 N HA 0.027 4.768 4.740 0.000 0.000 0.177 117 N C 0.648 175.873 175.510 -0.475 0.000 1.062 117 N CA 0.779 53.647 53.050 -0.303 0.000 0.890 117 N CB 0.500 38.756 38.487 -0.385 0.000 1.070 117 N HN 0.556 nan 8.380 nan 0.000 0.454 118 Y N -0.436 119.899 120.300 0.058 0.000 2.846 118 Y HA 0.367 4.917 4.550 0.000 0.000 0.258 118 Y C 0.593 176.516 175.900 0.038 0.000 1.077 118 Y CA -0.268 57.859 58.100 0.044 0.000 1.270 118 Y CB 0.677 39.166 38.460 0.048 0.000 1.476 118 Y HN -0.178 nan 8.280 nan 0.000 0.460 119 I N 2.415 123.113 120.570 0.213 0.000 2.664 119 I HA 0.167 4.337 4.170 0.000 0.000 0.291 119 I C 0.446 176.619 176.117 0.092 0.000 1.120 119 I CA -0.286 61.097 61.300 0.139 0.000 1.503 119 I CB -1.797 36.284 38.000 0.134 0.000 1.506 119 I HN 0.102 nan 8.210 nan 0.000 0.621 120 S N 0.994 116.737 115.700 0.072 0.000 2.745 120 S HA 0.418 4.888 4.470 0.000 0.000 0.292 120 S C 1.155 175.778 174.600 0.038 0.000 1.133 120 S CA -0.687 57.540 58.200 0.044 0.000 0.998 120 S CB 2.306 65.520 63.200 0.023 0.000 1.087 120 S HN 0.363 nan 8.310 nan 0.000 0.551 121 K N 0.133 120.550 120.400 0.028 0.000 2.057 121 K HA -0.140 4.181 4.320 0.000 0.000 0.207 121 K C 1.055 177.668 176.600 0.021 0.000 1.049 121 K CA 1.848 58.150 56.287 0.025 0.000 0.931 121 K CB -0.298 32.213 32.500 0.020 0.000 0.714 121 K HN 0.624 nan 8.250 nan 0.000 0.440 122 D N 0.245 120.655 120.400 0.017 0.000 2.103 122 D HA -0.087 4.553 4.640 0.000 0.000 0.199 122 D C 1.629 177.940 176.300 0.018 0.000 0.978 122 D CA 1.234 55.242 54.000 0.013 0.000 0.829 122 D CB 0.167 40.971 40.800 0.006 0.000 0.981 122 D HN 0.236 nan 8.370 nan 0.000 0.464 123 K N -0.318 120.097 120.400 0.024 0.000 2.211 123 K HA 0.105 4.426 4.320 0.000 0.000 0.201 123 K C 0.717 177.344 176.600 0.046 0.000 1.052 123 K CA 0.287 56.594 56.287 0.033 0.000 0.973 123 K CB 0.577 33.100 32.500 0.037 0.000 0.766 123 K HN -0.169 nan 8.250 nan 0.000 0.466 124 S N 1.101 116.831 115.700 0.050 0.000 2.216 124 S HA 0.222 4.692 4.470 0.000 0.000 0.156 124 S C -2.255 172.371 174.600 0.044 0.000 1.665 124 S CA -1.488 56.744 58.200 0.052 0.000 1.262 124 S CB 0.678 63.922 63.200 0.073 0.000 1.207 124 S HN -0.079 nan 8.310 nan 0.000 0.427 125 P HA -0.015 nan 4.420 nan 0.000 0.216 125 P C 1.608 178.926 177.300 0.030 0.000 1.150 125 P CA 1.196 64.314 63.100 0.029 0.000 0.837 125 P CB -0.129 31.585 31.700 0.023 0.000 0.786 126 G N 0.626 109.444 108.800 0.030 0.000 2.464 126 G HA2 -0.191 3.770 3.960 0.000 0.000 0.214 126 G HA3 -0.191 3.770 3.960 0.000 0.000 0.214 126 G C 1.543 176.463 174.900 0.034 0.000 1.218 126 G CA 0.635 45.752 45.100 0.028 0.000 0.794 126 G HN 0.197 nan 8.290 nan 0.000 0.542 127 L N 1.032 122.280 121.223 0.041 0.000 2.191 127 L HA -0.034 4.307 4.340 0.000 0.000 0.212 127 L C 2.516 179.420 176.870 0.056 0.000 1.103 127 L CA 1.066 55.936 54.840 0.051 0.000 0.769 127 L CB -0.353 41.742 42.059 0.061 0.000 0.908 127 L HN 0.291 nan 8.230 nan 0.000 0.438 128 N N 0.318 119.050 118.700 0.054 0.000 2.270 128 N HA -0.135 4.606 4.740 0.000 0.000 0.181 128 N C 1.888 177.424 175.510 0.044 0.000 1.016 128 N CA 1.099 54.181 53.050 0.052 0.000 0.870 128 N CB 0.232 38.748 38.487 0.049 0.000 0.979 128 N HN 0.338 nan 8.380 nan 0.000 0.431 129 A N 0.569 123.412 122.820 0.037 0.000 1.902 129 A HA 0.005 4.326 4.320 0.000 0.000 0.217 129 A C 2.283 179.887 177.584 0.034 0.000 1.181 129 A CA 1.790 53.846 52.037 0.032 0.000 0.623 129 A CB -1.227 17.788 19.000 0.026 0.000 0.818 129 A HN 0.441 nan 8.150 nan 0.000 0.443 130 G N -0.605 108.216 108.800 0.036 0.000 2.448 130 G HA2 -0.014 3.946 3.960 0.000 0.000 0.218 130 G HA3 -0.014 3.946 3.960 0.000 0.000 0.218 130 G C 1.465 176.393 174.900 0.047 0.000 1.135 130 G CA 1.096 46.218 45.100 0.037 0.000 0.784 130 G HN 0.483 nan 8.290 nan 0.000 0.543 131 L N 1.526 122.783 121.223 0.055 0.000 2.049 131 L HA 0.081 4.421 4.340 0.000 0.000 0.203 131 L C 2.914 179.821 176.870 0.062 0.000 1.074 131 L CA 2.551 57.431 54.840 0.067 0.000 0.749 131 L CB -0.444 41.661 42.059 0.075 0.000 0.907 131 L HN 0.235 nan 8.230 nan 0.000 0.439 132 S N -1.753 113.979 115.700 0.053 0.000 2.527 132 S HA 0.009 4.480 4.470 0.000 0.000 0.222 132 S C 1.258 175.885 174.600 0.044 0.000 0.985 132 S CA 0.291 58.520 58.200 0.048 0.000 0.921 132 S CB -0.704 62.520 63.200 0.041 0.000 0.772 132 S HN 0.557 nan 8.310 nan 0.000 0.529 133 S N 0.741 116.466 115.700 0.042 0.000 2.438 133 S HA 0.788 5.259 4.470 0.000 0.000 0.227 133 S C -0.146 174.478 174.600 0.039 0.000 1.265 133 S CA -0.278 57.945 58.200 0.037 0.000 1.265 133 S CB 0.122 63.340 63.200 0.030 0.000 0.987 133 S HN 0.745 nan 8.310 nan 0.000 0.502 134 A N 0.794 123.644 122.820 0.050 0.000 2.539 134 A HA 0.905 5.225 4.320 0.000 0.000 0.296 134 A C -0.402 177.225 177.584 0.072 0.000 1.073 134 A CA -0.728 51.341 52.037 0.054 0.000 0.700 134 A CB 1.917 20.951 19.000 0.056 0.000 1.296 134 A HN 0.501 nan 8.150 nan 0.000 0.405 135 T N -0.393 114.207 114.554 0.076 0.000 2.923 135 T HA 0.491 4.841 4.350 0.000 0.000 0.311 135 T C -1.730 173.048 174.700 0.129 0.000 1.183 135 T CA -0.255 61.908 62.100 0.105 0.000 1.020 135 T CB 0.916 69.834 68.868 0.082 0.000 1.165 135 T HN 0.843 nan 8.240 nan 0.000 0.482 136 Y N 3.595 123.926 120.300 0.051 0.000 2.531 136 Y HA 0.507 5.057 4.550 0.000 0.000 0.347 136 Y C 0.400 176.325 175.900 0.042 0.000 1.024 136 Y CA 0.367 58.500 58.100 0.055 0.000 1.306 136 Y CB 0.269 38.768 38.460 0.064 0.000 1.149 136 Y HN 0.624 nan 8.280 nan 0.000 0.527 137 S N 3.699 119.236 115.700 -0.271 0.000 2.713 137 S HA 0.799 5.269 4.470 0.000 0.000 0.283 137 S C 0.047 174.404 174.600 -0.405 0.000 1.161 137 S CA -0.133 57.943 58.200 -0.207 0.000 0.999 137 S CB 1.184 64.304 63.200 -0.133 0.000 1.039 137 S HN 1.310 nan 8.310 nan 0.000 0.548 138 G N 1.739 110.449 108.800 -0.151 0.000 2.829 138 G HA2 -0.117 3.844 3.960 0.000 0.000 0.628 138 G HA3 -0.117 3.844 3.960 0.000 0.000 0.628 138 G C -3.138 171.798 174.900 0.060 0.000 1.412 138 G CA -1.109 43.932 45.100 -0.099 0.000 0.864 138 G HN 0.558 nan 8.290 nan 0.000 0.544 139 P HA 0.438 nan 4.420 nan 0.000 0.267 139 P C 0.484 177.916 177.300 0.220 0.000 1.200 139 P CA 0.717 63.890 63.100 0.122 0.000 0.772 139 P CB 0.262 32.001 31.700 0.064 0.000 0.855 140 A N 5.180 128.078 122.820 0.130 0.000 2.566 140 A HA 0.176 4.497 4.320 0.000 0.000 0.245 140 A C -1.601 175.990 177.584 0.012 0.000 1.056 140 A CA -0.687 51.385 52.037 0.057 0.000 0.757 140 A CB -1.383 17.620 19.000 0.005 0.000 0.979 140 A HN 0.436 nan 8.150 nan 0.000 0.508 141 P HA 0.140 nan 4.420 nan 0.000 0.267 141 P C 0.137 177.347 177.300 -0.149 0.000 1.205 141 P CA 0.053 63.127 63.100 -0.044 0.000 0.765 141 P CB 0.839 32.493 31.700 -0.075 0.000 0.828 142 R N 1.637 121.966 120.500 -0.285 0.000 2.175 142 R HA 0.111 4.451 4.340 0.000 0.000 0.202 142 R C 0.237 176.220 176.300 -0.528 0.000 1.018 142 R CA 0.685 56.475 56.100 -0.517 0.000 1.029 142 R CB 0.031 29.854 30.300 -0.794 0.000 0.959 142 R HN 0.500 nan 8.270 nan 0.000 0.480 143 Y N -0.807 119.451 120.300 -0.070 0.000 2.457 143 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 143 Y C -0.133 175.678 175.900 -0.148 0.000 1.119 143 Y CA -1.281 56.761 58.100 -0.097 0.000 1.143 143 Y CB 1.482 39.870 38.460 -0.119 0.000 1.230 143 Y HN -0.353 nan 8.280 nan 0.000 0.469 144 V N 4.750 124.672 119.914 0.014 0.000 2.656 144 V HA 0.632 4.753 4.120 0.000 0.000 0.307 144 V C -1.327 174.648 176.094 -0.198 0.000 1.051 144 V CA -0.782 61.421 62.300 -0.162 0.000 0.893 144 V CB 1.355 33.042 31.823 -0.227 0.000 0.999 144 V HN 0.605 nan 8.190 nan 0.000 0.426 145 I N 6.834 127.221 120.570 -0.305 0.000 2.466 145 I HA 0.484 4.655 4.170 0.000 0.000 0.289 145 I C -0.523 175.523 176.117 -0.119 0.000 1.026 145 I CA -0.749 60.388 61.300 -0.272 0.000 1.078 145 I CB 1.682 39.372 38.000 -0.518 0.000 1.249 145 I HN 0.255 nan 8.210 nan 0.000 0.429 146 V N 7.396 127.213 119.914 -0.163 0.000 2.357 146 V HA 0.492 4.612 4.120 0.000 0.000 0.284 146 V C -0.058 175.936 176.094 -0.166 0.000 1.018 146 V CA -0.344 61.856 62.300 -0.166 0.000 0.841 146 V CB 2.141 33.768 31.823 -0.326 0.000 0.991 146 V HN 0.488 nan 8.190 nan 0.000 0.437 147 I N 8.106 128.631 120.570 -0.075 0.000 2.439 147 I HA 0.396 4.566 4.170 0.000 0.000 0.283 147 I C -2.518 173.558 176.117 -0.068 0.000 1.023 147 I CA -1.945 59.299 61.300 -0.094 0.000 1.100 147 I CB 2.576 40.507 38.000 -0.115 0.000 1.238 147 I HN 0.431 nan 8.210 nan 0.000 0.445 148 P HA 0.252 nan 4.420 nan 0.000 0.279 148 P C -0.838 176.501 177.300 0.065 0.000 1.239 148 P CA -0.290 62.801 63.100 -0.015 0.000 0.789 148 P CB 1.393 33.072 31.700 -0.036 0.000 0.933 149 V N 3.381 123.398 119.914 0.171 0.000 2.588 149 V HA 0.503 4.623 4.120 0.000 0.000 0.304 149 V C 0.026 176.306 176.094 0.311 0.000 1.042 149 V CA -0.547 61.910 62.300 0.262 0.000 0.877 149 V CB 1.820 33.834 31.823 0.318 0.000 0.996 149 V HN 0.480 nan 8.190 nan 0.000 0.425 150 K N 3.558 124.112 120.400 0.258 0.000 2.443 150 K HA 0.599 4.919 4.320 0.000 0.000 0.252 150 K C -0.947 175.819 176.600 0.276 0.000 0.933 150 K CA -0.730 55.702 56.287 0.242 0.000 0.792 150 K CB 1.832 34.430 32.500 0.163 0.000 1.185 150 K HN 0.654 nan 8.250 nan 0.000 0.425 151 K N 2.384 122.963 120.400 0.297 0.000 2.138 151 K HA 0.212 4.532 4.320 0.000 0.000 0.263 151 K C -0.080 176.692 176.600 0.287 0.000 0.965 151 K CA -1.041 55.324 56.287 0.130 0.000 0.868 151 K CB 1.023 33.288 32.500 -0.391 0.000 1.083 151 K HN 0.705 nan 8.250 nan 0.000 0.443 152 N N 0.768 119.613 118.700 0.241 0.000 2.327 152 N HA 0.064 4.804 4.740 0.000 0.000 0.257 152 N C 0.675 176.439 175.510 0.424 0.000 1.281 152 N CA -0.146 53.087 53.050 0.305 0.000 0.942 152 N CB 0.160 38.780 38.487 0.222 0.000 1.199 152 N HN 0.515 nan 8.380 nan 0.000 0.532 153 A N -0.688 122.346 122.820 0.357 0.000 2.019 153 A HA -0.150 4.171 4.320 0.000 0.000 0.219 153 A C 1.851 179.620 177.584 0.310 0.000 1.164 153 A CA 1.059 53.309 52.037 0.355 0.000 0.644 153 A CB -0.655 18.479 19.000 0.222 0.000 0.805 153 A HN 0.718 nan 8.150 nan 0.000 0.449 154 E N -0.820 119.555 120.200 0.291 0.000 2.077 154 E HA -0.192 4.158 4.350 0.000 0.000 0.193 154 E C 1.828 178.564 176.600 0.228 0.000 0.989 154 E CA 1.056 57.624 56.400 0.280 0.000 0.800 154 E CB -0.367 29.541 29.700 0.347 0.000 0.746 154 E HN 0.940 nan 8.360 nan 0.000 0.452 155 W N 0.158 121.438 121.300 -0.034 0.000 2.381 155 W HA -0.187 4.473 4.660 0.000 0.000 0.301 155 W C 1.378 177.679 176.519 -0.363 0.000 1.205 155 W CA 0.850 57.893 57.345 -0.504 0.000 1.285 155 W CB -0.729 28.289 29.460 -0.736 0.000 1.133 155 W HN 0.088 nan 8.180 nan 0.000 0.521 156 W N 0.910 122.271 121.300 0.102 0.000 2.467 156 W HA -0.116 4.544 4.660 0.000 0.000 0.275 156 W C 1.917 178.384 176.519 -0.086 0.000 1.239 156 W CA 0.987 58.339 57.345 0.012 0.000 1.266 156 W CB -0.841 28.712 29.460 0.155 0.000 1.112 156 W HN -0.111 nan 8.180 nan 0.000 0.576 157 N N -0.341 118.439 118.700 0.133 0.000 2.467 157 N HA 0.039 4.779 4.740 0.000 0.000 0.184 157 N C 0.605 176.088 175.510 -0.046 0.000 1.106 157 N CA 0.445 53.531 53.050 0.061 0.000 0.892 157 N CB -0.083 38.457 38.487 0.088 0.000 0.969 157 N HN -0.018 nan 8.380 nan 0.000 0.454 158 M N 0.246 119.737 119.600 -0.182 0.000 2.226 158 M HA 0.073 4.553 4.480 0.000 0.000 0.324 158 M C 0.733 176.898 176.300 -0.226 0.000 1.112 158 M CA -0.272 54.876 55.300 -0.253 0.000 1.176 158 M CB 0.733 33.043 32.600 -0.483 0.000 1.430 158 M HN 0.091 nan 8.290 nan 0.000 0.462 159 S N 1.468 117.064 115.700 -0.174 0.000 2.593 159 S HA 0.188 4.658 4.470 0.000 0.000 0.269 159 S C -2.097 172.422 174.600 -0.135 0.000 1.334 159 S CA -1.170 56.959 58.200 -0.117 0.000 1.015 159 S CB 0.434 63.586 63.200 -0.080 0.000 0.912 159 S HN 0.440 nan 8.310 nan 0.000 0.541 160 P HA -0.155 nan 4.420 nan 0.000 0.216 160 P C 1.080 178.376 177.300 -0.006 0.000 1.157 160 P CA 1.620 64.713 63.100 -0.012 0.000 0.880 160 P CB -0.041 31.657 31.700 -0.003 0.000 0.791 161 E N -0.366 119.816 120.200 -0.031 0.000 2.051 161 E HA -0.176 4.174 4.350 0.000 0.000 0.192 161 E C 2.025 178.582 176.600 -0.071 0.000 0.991 161 E CA 1.148 57.531 56.400 -0.028 0.000 0.799 161 E CB -0.760 28.925 29.700 -0.025 0.000 0.748 161 E HN 0.398 nan 8.360 nan 0.000 0.449 162 E N 0.397 120.524 120.200 -0.122 0.000 2.085 162 E HA -0.174 4.176 4.350 0.000 0.000 0.194 162 E C 2.130 178.552 176.600 -0.296 0.000 0.994 162 E CA 0.980 57.273 56.400 -0.178 0.000 0.801 162 E CB -0.039 29.545 29.700 -0.194 0.000 0.743 162 E HN 0.147 nan 8.360 nan 0.000 0.453 163 R N 0.105 120.353 120.500 -0.420 0.000 2.115 163 R HA -0.087 4.254 4.340 0.000 0.000 0.226 163 R C 2.469 178.495 176.300 -0.457 0.000 1.100 163 R CA 0.585 56.257 56.100 -0.713 0.000 0.980 163 R CB -0.265 29.524 30.300 -0.853 0.000 0.875 163 R HN 0.133 nan 8.270 nan 0.000 0.445 164 L N 1.841 122.981 121.223 -0.139 0.000 1.994 164 L HA -0.176 4.165 4.340 0.000 0.000 0.208 164 L C 2.222 179.051 176.870 -0.068 0.000 1.071 164 L CA 1.919 56.761 54.840 0.004 0.000 0.745 164 L CB -0.579 41.575 42.059 0.160 0.000 0.892 164 L HN -0.027 nan 8.230 nan 0.000 0.431 165 K N -0.818 119.545 120.400 -0.062 0.000 2.127 165 K HA -0.234 4.086 4.320 0.000 0.000 0.208 165 K C 1.803 178.381 176.600 -0.037 0.000 1.047 165 K CA 1.871 58.134 56.287 -0.039 0.000 0.927 165 K CB -0.087 32.390 32.500 -0.038 0.000 0.716 165 K HN 0.454 nan 8.250 nan 0.000 0.450 166 E N -0.098 120.061 120.200 -0.069 0.000 2.216 166 E HA -0.082 4.269 4.350 0.000 0.000 0.192 166 E C 1.961 178.568 176.600 0.011 0.000 0.988 166 E CA 0.693 57.095 56.400 0.003 0.000 0.834 166 E CB -0.004 29.743 29.700 0.078 0.000 0.772 166 E HN 0.378 nan 8.360 nan 0.000 0.479 167 M N 0.350 119.889 119.600 -0.101 0.000 2.288 167 M HA -0.003 4.477 4.480 0.000 0.000 0.266 167 M C 1.819 178.133 176.300 0.023 0.000 1.072 167 M CA 0.939 56.166 55.300 -0.122 0.000 1.132 167 M CB -0.707 31.629 32.600 -0.441 0.000 1.386 167 M HN 0.080 nan 8.290 nan 0.000 0.432 168 E N -0.132 120.079 120.200 0.017 0.000 2.160 168 E HA -0.146 4.204 4.350 0.000 0.000 0.195 168 E C 2.109 178.745 176.600 0.061 0.000 0.991 168 E CA 1.062 57.494 56.400 0.053 0.000 0.810 168 E CB 0.049 29.772 29.700 0.038 0.000 0.742 168 E HN 0.237 nan 8.360 nan 0.000 0.466 169 V N 0.222 120.169 119.914 0.055 0.000 2.346 169 V HA -0.233 3.887 4.120 0.000 0.000 0.244 169 V C 2.145 178.283 176.094 0.073 0.000 1.037 169 V CA 2.052 64.383 62.300 0.052 0.000 1.029 169 V CB -0.543 31.304 31.823 0.039 0.000 0.663 169 V HN 0.351 nan 8.190 nan 0.000 0.454 170 H N 0.824 119.890 119.070 -0.007 0.000 2.272 170 H HA -0.266 4.291 4.556 0.000 0.000 0.289 170 H C 2.258 177.598 175.328 0.021 0.000 1.100 170 H CA 2.835 58.882 56.048 -0.002 0.000 1.209 170 H CB -0.334 29.413 29.762 -0.026 0.000 1.348 170 H HN 0.385 nan 8.280 nan 0.000 0.481 171 T N -0.507 114.152 114.554 0.176 0.000 2.857 171 T HA -0.131 4.220 4.350 0.000 0.000 0.266 171 T C 1.940 176.667 174.700 0.045 0.000 1.048 171 T CA 1.445 63.622 62.100 0.129 0.000 1.139 171 T CB -0.453 68.521 68.868 0.178 0.000 0.874 171 T HN 0.500 nan 8.240 nan 0.000 0.455 172 T N 2.661 117.238 114.554 0.037 0.000 2.597 172 T HA -0.112 4.238 4.350 0.000 0.000 0.267 172 T C -0.304 174.403 174.700 0.011 0.000 1.053 172 T CA 1.593 63.707 62.100 0.023 0.000 1.165 172 T CB -1.287 67.593 68.868 0.020 0.000 0.863 172 T HN 0.440 nan 8.240 nan 0.000 0.427 173 P HA 0.078 nan 4.420 nan 0.000 0.241 173 P C 1.224 178.571 177.300 0.078 0.000 1.191 173 P CA 0.970 64.082 63.100 0.021 0.000 0.771 173 P CB -0.241 31.471 31.700 0.020 0.000 0.929 174 T N -3.212 111.374 114.554 0.053 0.000 3.039 174 T HA 0.106 4.456 4.350 0.000 0.000 0.250 174 T C 1.984 176.774 174.700 0.149 0.000 1.052 174 T CA -0.065 62.112 62.100 0.128 0.000 1.125 174 T CB -1.050 67.790 68.868 -0.047 0.000 0.908 174 T HN -0.067 nan 8.240 nan 0.000 0.473 175 L N 1.402 122.675 121.223 0.082 0.000 2.054 175 L HA -0.255 4.085 4.340 0.000 0.000 0.220 175 L C 3.218 180.110 176.870 0.037 0.000 1.081 175 L CA 1.845 56.726 54.840 0.068 0.000 0.780 175 L CB -0.829 41.255 42.059 0.043 0.000 0.893 175 L HN 0.443 nan 8.230 nan 0.000 0.438 176 A N -1.268 121.532 122.820 -0.034 0.000 2.032 176 A HA -0.244 4.076 4.320 0.000 0.000 0.221 176 A C 1.775 179.254 177.584 -0.174 0.000 1.165 176 A CA 1.568 53.512 52.037 -0.154 0.000 0.645 176 A CB -0.739 18.084 19.000 -0.296 0.000 0.807 176 A HN 0.511 nan 8.150 nan 0.000 0.453 177 Y N -0.499 119.801 120.300 0.000 0.000 2.490 177 Y HA 0.212 4.762 4.550 0.000 0.000 0.281 177 Y C 1.705 177.647 175.900 0.069 0.000 1.174 177 Y CA 0.080 58.188 58.100 0.014 0.000 1.295 177 Y CB -0.168 38.281 38.460 -0.018 0.000 1.062 177 Y HN 0.188 nan 8.280 nan 0.000 0.522 178 L N -0.423 120.915 121.223 0.192 0.000 2.362 178 L HA -0.150 4.191 4.340 0.000 0.000 0.219 178 L C 2.177 179.146 176.870 0.165 0.000 1.134 178 L CA 0.821 55.778 54.840 0.196 0.000 0.807 178 L CB -0.557 41.594 42.059 0.154 0.000 0.927 178 L HN 0.253 nan 8.230 nan 0.000 0.447 179 V N -3.847 116.100 119.914 0.055 0.000 2.719 179 V HA -0.027 4.093 4.120 0.000 0.000 0.252 179 V C 1.749 177.699 176.094 -0.239 0.000 1.065 179 V CA 1.458 63.709 62.300 -0.082 0.000 1.086 179 V CB -0.457 31.309 31.823 -0.095 0.000 0.700 179 V HN 0.371 nan 8.190 nan 0.000 0.467 180 N N 0.277 118.964 118.700 -0.022 0.000 2.415 180 N HA 0.228 4.968 4.740 0.000 0.000 0.174 180 N C 0.207 175.905 175.510 0.313 0.000 1.048 180 N CA 0.688 53.764 53.050 0.042 0.000 0.895 180 N CB 0.875 39.464 38.487 0.171 0.000 1.036 180 N HN 0.494 nan 8.380 nan 0.000 0.449 181 V N 0.554 120.715 119.914 0.412 0.000 2.876 181 V HA 0.414 4.535 4.120 0.000 0.000 0.312 181 V C -0.411 175.947 176.094 0.440 0.000 1.085 181 V CA -1.013 61.566 62.300 0.465 0.000 0.945 181 V CB 2.647 34.733 31.823 0.438 0.000 1.017 181 V HN -0.114 nan 8.190 nan 0.000 0.428 182 K N 3.038 123.624 120.400 0.310 0.000 2.164 182 K HA 0.758 5.078 4.320 0.000 0.000 0.258 182 K C -0.465 176.243 176.600 0.181 0.000 0.951 182 K CA -0.786 55.617 56.287 0.194 0.000 0.844 182 K CB 2.038 34.563 32.500 0.041 0.000 1.099 182 K HN 0.823 nan 8.250 nan 0.000 0.435 183 R N 0.870 121.431 120.500 0.102 0.000 2.854 183 R HA 0.603 4.943 4.340 0.000 0.000 0.271 183 R C -1.164 175.091 176.300 -0.076 0.000 0.996 183 R CA -1.171 54.855 56.100 -0.122 0.000 0.961 183 R CB 1.754 32.044 30.300 -0.018 0.000 1.182 183 R HN 0.448 nan 8.270 nan 0.000 0.479 184 K N 1.351 121.652 120.400 -0.165 0.000 2.542 184 K HA 0.379 4.699 4.320 0.000 0.000 0.259 184 K C -2.040 174.428 176.600 -0.221 0.000 0.932 184 K CA -0.914 55.294 56.287 -0.132 0.000 0.820 184 K CB 2.122 34.582 32.500 -0.067 0.000 1.345 184 K HN 0.496 nan 8.250 nan 0.000 0.432 185 L N 4.516 125.570 121.223 -0.283 0.000 2.316 185 L HA 0.482 4.822 4.340 0.000 0.000 0.280 185 L C -1.821 174.877 176.870 -0.286 0.000 1.006 185 L CA -0.197 54.506 54.840 -0.229 0.000 0.836 185 L CB 0.639 42.593 42.059 -0.175 0.000 1.221 185 L HN 0.560 nan 8.230 nan 0.000 0.418 186 Y N 3.201 123.515 120.300 0.024 0.000 2.334 186 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 186 Y C -0.155 175.789 175.900 0.073 0.000 1.130 186 Y CA -0.260 57.898 58.100 0.098 0.000 1.163 186 Y CB 1.065 39.624 38.460 0.164 0.000 1.207 186 Y HN 0.552 nan 8.280 nan 0.000 0.471 187 H N -0.090 119.160 119.070 0.299 0.000 2.459 187 H HA 0.411 4.967 4.556 0.000 0.000 0.332 187 H C -0.027 175.366 175.328 0.109 0.000 1.094 187 H CA -0.303 55.882 56.048 0.228 0.000 1.224 187 H CB 1.691 31.570 29.762 0.195 0.000 1.449 187 H HN 0.665 nan 8.280 nan 0.000 0.484 188 S N 0.552 116.301 115.700 0.083 0.000 2.631 188 S HA 0.016 4.486 4.470 0.000 0.000 0.246 188 S C 0.143 174.728 174.600 -0.026 0.000 1.068 188 S CA -0.260 57.965 58.200 0.042 0.000 0.995 188 S CB 0.524 63.742 63.200 0.030 0.000 0.944 188 S HN 0.667 nan 8.310 nan 0.000 0.529 189 T N 2.951 117.436 114.554 -0.116 0.000 2.596 189 T HA 0.266 4.617 4.350 0.000 0.000 0.252 189 T C 1.366 176.012 174.700 -0.089 0.000 1.033 189 T CA 1.250 63.260 62.100 -0.150 0.000 1.215 189 T CB -0.419 68.278 68.868 -0.285 0.000 1.011 189 T HN 0.684 nan 8.240 nan 0.000 0.498 190 G N 2.615 111.376 108.800 -0.065 0.000 2.199 190 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 190 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 190 G C 0.730 175.628 174.900 -0.004 0.000 0.982 190 G CA 0.341 45.417 45.100 -0.039 0.000 0.632 190 G HN 0.663 nan 8.290 nan 0.000 0.529 191 L N -0.898 120.335 121.223 0.017 0.000 2.470 191 L HA 0.482 4.822 4.340 0.000 0.000 0.219 191 L C 0.933 177.827 176.870 0.039 0.000 1.071 191 L CA 0.729 55.598 54.840 0.049 0.000 0.850 191 L CB 0.341 42.464 42.059 0.106 0.000 1.040 191 L HN 0.229 nan 8.230 nan 0.000 0.475 192 D N -2.234 118.182 120.400 0.026 0.000 2.692 192 D HA 0.138 4.778 4.640 0.000 0.000 0.303 192 D C -1.192 175.112 176.300 0.007 0.000 1.278 192 D CA -0.583 53.428 54.000 0.019 0.000 0.852 192 D CB 1.351 42.171 40.800 0.033 0.000 1.375 192 D HN -0.196 nan 8.370 nan 0.000 0.453 193 D N 0.820 121.225 120.400 0.007 0.000 2.767 193 D HA 0.217 4.857 4.640 0.000 0.000 0.231 193 D C -0.474 175.833 176.300 0.011 0.000 1.105 193 D CA 0.694 54.699 54.000 0.008 0.000 1.024 193 D CB -0.092 40.713 40.800 0.009 0.000 1.123 193 D HN 0.158 nan 8.370 nan 0.000 0.470 194 T N -1.028 113.527 114.554 0.001 0.000 2.831 194 T HA 0.037 4.387 4.350 0.000 0.000 0.333 194 T C 0.023 174.684 174.700 -0.065 0.000 1.684 194 T CA -0.626 61.475 62.100 0.002 0.000 1.049 194 T CB 1.564 70.442 68.868 0.017 0.000 1.518 194 T HN -0.235 nan 8.240 nan 0.000 0.491 195 D N 0.829 121.155 120.400 -0.124 0.000 2.123 195 D HA 0.226 4.866 4.640 0.000 0.000 0.200 195 D C 0.184 175.945 176.300 -0.899 0.000 0.976 195 D CA 1.557 55.263 54.000 -0.491 0.000 0.831 195 D CB 0.104 40.633 40.800 -0.451 0.000 0.974 195 D HN 0.447 nan 8.370 nan 0.000 0.469 196 F N -0.861 119.155 119.950 0.111 0.000 2.613 196 F HA 0.473 5.000 4.527 0.000 0.000 0.310 196 F C -0.419 175.389 175.800 0.013 0.000 1.085 196 F CA -1.038 56.985 58.000 0.038 0.000 0.945 196 F CB 1.616 40.606 39.000 -0.017 0.000 1.298 196 F HN -0.400 nan 8.300 nan 0.000 0.455 197 I N 1.672 122.362 120.570 0.201 0.000 2.389 197 I HA 0.418 4.589 4.170 0.000 0.000 0.288 197 I C -0.359 175.808 176.117 0.083 0.000 0.999 197 I CA -0.550 60.764 61.300 0.024 0.000 1.129 197 I CB 2.012 39.928 38.000 -0.140 0.000 1.288 197 I HN 0.699 nan 8.210 nan 0.000 0.444 198 T N 2.753 117.319 114.554 0.020 0.000 2.859 198 T HA 0.540 4.890 4.350 0.000 0.000 0.281 198 T C -0.970 173.704 174.700 -0.044 0.000 1.005 198 T CA -0.644 61.459 62.100 0.004 0.000 1.025 198 T CB 1.672 70.639 68.868 0.166 0.000 0.977 198 T HN 0.419 nan 8.240 nan 0.000 0.458 199 Y N 2.344 122.381 120.300 -0.439 0.000 2.406 199 Y HA 0.662 5.212 4.550 0.000 0.000 0.340 199 Y C -2.160 173.358 175.900 -0.637 0.000 0.975 199 Y CA -1.912 56.034 58.100 -0.257 0.000 1.056 199 Y CB 1.491 40.029 38.460 0.131 0.000 1.210 199 Y HN 0.761 nan 8.280 nan 0.000 0.448 200 F N 3.270 122.823 119.950 -0.661 0.000 2.578 200 F HA 0.520 5.047 4.527 0.000 0.000 0.311 200 F C -0.823 174.600 175.800 -0.630 0.000 1.094 200 F CA -0.886 56.840 58.000 -0.458 0.000 0.923 200 F CB 2.351 41.242 39.000 -0.180 0.000 1.230 200 F HN 0.378 nan 8.300 nan 0.000 0.450 201 E N 1.082 121.185 120.200 -0.162 0.000 2.224 201 E HA 0.607 4.958 4.350 0.000 0.000 0.265 201 E C -1.046 175.572 176.600 0.030 0.000 0.878 201 E CA -0.789 55.539 56.400 -0.120 0.000 0.759 201 E CB 2.707 32.350 29.700 -0.095 0.000 1.164 201 E HN 0.518 nan 8.360 nan 0.000 0.414 202 T N 0.986 115.566 114.554 0.043 0.000 2.853 202 T HA 0.150 4.500 4.350 0.000 0.000 0.311 202 T C -0.656 174.147 174.700 0.172 0.000 1.307 202 T CA -0.448 61.757 62.100 0.175 0.000 1.019 202 T CB 1.704 70.685 68.868 0.189 0.000 1.264 202 T HN 0.439 nan 8.240 nan 0.000 0.497 203 D N 0.764 121.294 120.400 0.216 0.000 2.355 203 D HA 0.161 4.801 4.640 0.000 0.000 0.206 203 D C -0.096 176.347 176.300 0.239 0.000 1.010 203 D CA 0.158 54.258 54.000 0.167 0.000 0.875 203 D CB 0.438 41.311 40.800 0.122 0.000 0.966 203 D HN 0.391 nan 8.370 nan 0.000 0.512 204 D N 0.507 121.031 120.400 0.207 0.000 2.473 204 D HA 0.126 4.766 4.640 0.000 0.000 0.226 204 D C 1.071 177.461 176.300 0.150 0.000 1.089 204 D CA -0.221 53.878 54.000 0.165 0.000 0.883 204 D CB 0.685 41.563 40.800 0.131 0.000 1.029 204 D HN 0.126 nan 8.370 nan 0.000 0.517 205 L N 1.906 123.187 121.223 0.097 0.000 2.240 205 L HA -0.064 4.276 4.340 0.000 0.000 0.211 205 L C 2.157 179.047 176.870 0.034 0.000 1.106 205 L CA 0.696 55.545 54.840 0.016 0.000 0.793 205 L CB -0.046 41.910 42.059 -0.171 0.000 0.927 205 L HN 0.325 nan 8.230 nan 0.000 0.446 206 T N 0.002 114.575 114.554 0.032 0.000 2.746 206 T HA -0.156 4.194 4.350 0.000 0.000 0.267 206 T C 2.041 176.765 174.700 0.040 0.000 1.039 206 T CA 1.343 63.457 62.100 0.024 0.000 1.142 206 T CB -0.131 68.751 68.868 0.023 0.000 0.866 206 T HN 0.437 nan 8.240 nan 0.000 0.444 207 A N 0.740 123.612 122.820 0.085 0.000 1.908 207 A HA -0.071 4.249 4.320 0.000 0.000 0.218 207 A C 2.009 179.583 177.584 -0.018 0.000 1.181 207 A CA 1.414 53.528 52.037 0.129 0.000 0.627 207 A CB -0.987 18.137 19.000 0.207 0.000 0.818 207 A HN 0.513 nan 8.150 nan 0.000 0.445 208 F N 1.119 120.985 119.950 -0.140 0.000 2.186 208 F HA -0.149 4.378 4.527 0.000 0.000 0.299 208 F C 2.161 177.773 175.800 -0.313 0.000 1.090 208 F CA 1.676 59.513 58.000 -0.273 0.000 1.307 208 F CB -0.218 38.645 39.000 -0.229 0.000 1.019 208 F HN 0.424 nan 8.300 nan 0.000 0.489 209 N N 0.221 118.877 118.700 -0.074 0.000 2.058 209 N HA -0.248 4.492 4.740 0.000 0.000 0.191 209 N C 1.581 176.957 175.510 -0.223 0.000 1.037 209 N CA 1.507 54.475 53.050 -0.137 0.000 0.848 209 N CB -0.337 38.114 38.487 -0.061 0.000 1.021 209 N HN 0.259 nan 8.380 nan 0.000 0.422 210 N N 1.295 119.891 118.700 -0.173 0.000 2.192 210 N HA -0.169 4.571 4.740 0.000 0.000 0.188 210 N C 1.815 177.114 175.510 -0.351 0.000 1.013 210 N CA 0.620 53.580 53.050 -0.149 0.000 0.863 210 N CB -0.437 38.063 38.487 0.021 0.000 0.990 210 N HN 0.353 nan 8.380 nan 0.000 0.430 211 L N 0.695 121.459 121.223 -0.765 0.000 2.005 211 L HA -0.021 4.319 4.340 0.000 0.000 0.207 211 L C 2.121 178.585 176.870 -0.677 0.000 1.072 211 L CA 1.531 55.711 54.840 -1.101 0.000 0.744 211 L CB -0.600 40.572 42.059 -1.479 0.000 0.895 211 L HN 0.010 nan 8.230 nan 0.000 0.433 212 M N -0.768 118.416 119.600 -0.693 0.000 2.149 212 M HA -0.198 4.283 4.480 0.000 0.000 0.261 212 M C 2.371 178.582 176.300 -0.148 0.000 1.064 212 M CA 1.682 56.707 55.300 -0.457 0.000 1.102 212 M CB -1.037 31.248 32.600 -0.526 0.000 1.369 212 M HN 0.364 nan 8.290 nan 0.000 0.408 213 L N -0.978 120.149 121.223 -0.160 0.000 2.046 213 L HA -0.219 4.121 4.340 0.000 0.000 0.208 213 L C 2.551 179.395 176.870 -0.043 0.000 1.077 213 L CA 0.970 55.776 54.840 -0.057 0.000 0.747 213 L CB -0.717 41.304 42.059 -0.062 0.000 0.896 213 L HN 0.242 nan 8.230 nan 0.000 0.432 214 S N -0.247 115.400 115.700 -0.090 0.000 2.387 214 S HA -0.166 4.304 4.470 0.000 0.000 0.230 214 S C 1.721 176.294 174.600 -0.045 0.000 1.035 214 S CA 1.312 59.480 58.200 -0.053 0.000 1.014 214 S CB -0.117 63.053 63.200 -0.050 0.000 0.836 214 S HN 0.180 nan 8.310 nan 0.000 0.466 215 L N 0.317 121.517 121.223 -0.038 0.000 2.416 215 L HA 0.365 4.706 4.340 0.000 0.000 0.216 215 L C 2.318 179.227 176.870 0.064 0.000 1.098 215 L CA 0.679 55.530 54.840 0.019 0.000 0.840 215 L CB -1.352 40.744 42.059 0.062 0.000 0.981 215 L HN 0.241 nan 8.230 nan 0.000 0.462 216 A N -1.120 121.765 122.820 0.108 0.000 2.015 216 A HA -0.183 4.137 4.320 0.000 0.000 0.219 216 A C 2.070 179.611 177.584 -0.071 0.000 1.163 216 A CA 1.110 53.138 52.037 -0.015 0.000 0.646 216 A CB -0.299 18.782 19.000 0.136 0.000 0.806 216 A HN 0.498 nan 8.150 nan 0.000 0.448 217 Q N -0.353 119.428 119.800 -0.032 0.000 2.451 217 Q HA 0.109 4.449 4.340 0.000 0.000 0.206 217 Q C 0.416 176.391 176.000 -0.042 0.000 0.947 217 Q CA 0.476 56.257 55.803 -0.037 0.000 0.937 217 Q CB 0.058 28.783 28.738 -0.022 0.000 1.025 217 Q HN 0.666 nan 8.270 nan 0.000 0.511 218 V N -2.598 117.289 119.914 -0.045 0.000 2.834 218 V HA 0.260 4.380 4.120 0.000 0.000 0.313 218 V C 1.032 177.101 176.094 -0.043 0.000 1.060 218 V CA -0.874 61.408 62.300 -0.030 0.000 0.989 218 V CB 1.833 33.653 31.823 -0.005 0.000 1.041 218 V HN -0.035 nan 8.190 nan 0.000 0.459 219 K N 0.869 121.267 120.400 -0.004 0.000 2.077 219 K HA -0.283 4.037 4.320 0.000 0.000 0.213 219 K C 1.979 178.635 176.600 0.093 0.000 1.051 219 K CA 2.546 58.855 56.287 0.036 0.000 0.929 219 K CB -0.251 32.313 32.500 0.107 0.000 0.715 219 K HN 0.975 nan 8.250 nan 0.000 0.451 220 E N 0.497 120.749 120.200 0.086 0.000 2.187 220 E HA -0.293 4.058 4.350 0.000 0.000 0.199 220 E C 1.723 178.129 176.600 -0.323 0.000 1.004 220 E CA 1.482 57.879 56.400 -0.005 0.000 0.813 220 E CB -0.260 29.373 29.700 -0.112 0.000 0.736 220 E HN 0.492 nan 8.360 nan 0.000 0.468 221 N N 0.226 118.719 118.700 -0.345 0.000 2.381 221 N HA -0.144 4.596 4.740 0.000 0.000 0.182 221 N C 1.528 176.713 175.510 -0.541 0.000 1.025 221 N CA 0.524 53.244 53.050 -0.550 0.000 0.888 221 N CB 0.062 38.296 38.487 -0.422 0.000 0.965 221 N HN 0.109 nan 8.380 nan 0.000 0.438 222 K N -0.443 119.690 120.400 -0.446 0.000 2.281 222 K HA -0.120 4.200 4.320 0.000 0.000 0.203 222 K C 0.572 176.741 176.600 -0.718 0.000 1.046 222 K CA 1.029 56.968 56.287 -0.579 0.000 0.938 222 K CB -0.004 32.075 32.500 -0.701 0.000 0.737 222 K HN 0.269 nan 8.250 nan 0.000 0.458 223 F N -0.677 119.023 119.950 -0.417 0.000 2.695 223 F HA 0.105 4.632 4.527 0.000 0.000 0.303 223 F C 0.576 176.178 175.800 -0.330 0.000 1.091 223 F CA -0.390 57.414 58.000 -0.327 0.000 1.300 223 F CB 0.048 38.874 39.000 -0.291 0.000 1.071 223 F HN -0.081 nan 8.300 nan 0.000 0.578 224 H N 0.851 119.830 119.070 -0.151 0.000 2.803 224 H HA 0.219 4.775 4.556 0.000 0.000 0.330 224 H C 1.230 176.516 175.328 -0.070 0.000 1.057 224 H CA 0.159 56.113 56.048 -0.158 0.000 1.458 224 H CB 1.846 31.383 29.762 -0.375 0.000 1.470 224 H HN 0.114 nan 8.280 nan 0.000 0.560 225 V N 0.975 120.979 119.914 0.150 0.000 3.572 225 V HA 0.324 4.444 4.120 0.000 0.000 0.260 225 V C 0.826 176.992 176.094 0.120 0.000 1.324 225 V CA 0.141 62.507 62.300 0.110 0.000 1.068 225 V CB 0.498 32.384 31.823 0.105 0.000 0.837 225 V HN 0.448 nan 8.190 nan 0.000 0.450 226 R N -0.416 120.176 120.500 0.153 0.000 2.513 226 R HA 0.396 4.737 4.340 0.000 0.000 0.301 226 R C -2.147 174.282 176.300 0.215 0.000 0.968 226 R CA -0.538 55.653 56.100 0.151 0.000 0.872 226 R CB 1.844 32.212 30.300 0.114 0.000 1.177 226 R HN 0.403 nan 8.270 nan 0.000 0.444 227 W N 5.541 126.805 121.300 -0.060 0.000 1.485 227 W HA 0.385 5.046 4.660 0.000 0.000 0.305 227 W C -0.208 176.253 176.519 -0.097 0.000 0.879 227 W CA 0.354 57.612 57.345 -0.145 0.000 1.822 227 W CB 0.598 29.936 29.460 -0.204 0.000 1.990 227 W HN 0.980 nan 8.180 nan 0.000 0.441 228 G N 0.459 109.246 108.800 -0.021 0.000 2.317 228 G HA2 0.066 4.026 3.960 0.000 0.000 0.196 228 G HA3 0.066 4.026 3.960 0.000 0.000 0.196 228 G C 0.217 175.097 174.900 -0.033 0.000 1.255 228 G CA -0.066 44.983 45.100 -0.084 0.000 1.243 228 G HN 0.728 nan 8.290 nan 0.000 0.535 229 S N 0.723 116.401 115.700 -0.036 0.000 3.484 229 S HA -0.085 4.386 4.470 0.000 0.000 0.384 229 S C -1.950 172.632 174.600 -0.029 0.000 0.932 229 S CA 1.388 59.575 58.200 -0.021 0.000 1.293 229 S CB -1.528 61.678 63.200 0.010 0.000 0.919 229 S HN 1.081 nan 8.310 nan 0.000 0.540 230 P HA 0.508 nan 4.420 nan 0.000 0.296 230 P C -0.551 176.676 177.300 -0.122 0.000 1.310 230 P CA -0.544 62.505 63.100 -0.084 0.000 0.900 230 P CB 1.035 32.679 31.700 -0.092 0.000 1.111 231 T N 1.787 116.262 114.554 -0.131 0.000 2.737 231 T HA 0.316 4.666 4.350 0.000 0.000 0.296 231 T C 0.084 174.679 174.700 -0.176 0.000 0.922 231 T CA 0.217 62.216 62.100 -0.168 0.000 1.079 231 T CB -0.415 68.348 68.868 -0.175 0.000 0.892 231 T HN 0.294 nan 8.240 nan 0.000 0.514 232 T N 4.929 119.352 114.554 -0.220 0.000 2.770 232 T HA 0.503 4.853 4.350 0.000 0.000 0.283 232 T C -0.728 173.847 174.700 -0.208 0.000 0.988 232 T CA -0.694 61.258 62.100 -0.248 0.000 0.957 232 T CB 0.829 69.436 68.868 -0.436 0.000 0.930 232 T HN 0.332 nan 8.240 nan 0.000 0.443 233 L N 3.660 124.808 121.223 -0.126 0.000 2.406 233 L HA 0.844 5.184 4.340 0.000 0.000 0.270 233 L C -0.115 176.769 176.870 0.022 0.000 0.982 233 L CA -0.082 54.700 54.840 -0.096 0.000 0.843 233 L CB 0.784 42.746 42.059 -0.161 0.000 1.225 233 L HN 0.747 nan 8.230 nan 0.000 0.412 234 G N 1.822 110.703 108.800 0.136 0.000 3.135 234 G HA2 0.628 4.588 3.960 0.000 0.000 0.278 234 G HA3 0.628 4.588 3.960 0.000 0.000 0.278 234 G C -1.304 173.744 174.900 0.247 0.000 1.302 234 G CA -0.417 44.825 45.100 0.238 0.000 0.880 234 G HN 0.519 nan 8.290 nan 0.000 0.574 235 T N 0.019 114.733 114.554 0.266 0.000 2.881 235 T HA 0.526 4.876 4.350 0.000 0.000 0.290 235 T C -0.489 174.259 174.700 0.081 0.000 1.000 235 T CA -0.401 61.807 62.100 0.181 0.000 0.978 235 T CB 0.731 69.740 68.868 0.235 0.000 0.997 235 T HN 0.355 nan 8.240 nan 0.000 0.443 236 I N 6.373 126.878 120.570 -0.109 0.000 2.533 236 I HA 0.324 4.494 4.170 0.000 0.000 0.284 236 I C 0.572 176.386 176.117 -0.505 0.000 1.109 236 I CA 0.011 61.246 61.300 -0.109 0.000 1.412 236 I CB 0.259 38.229 38.000 -0.050 0.000 1.396 236 I HN 0.566 nan 8.210 nan 0.000 0.543 237 H N 2.814 121.854 119.070 -0.049 0.000 2.966 237 H HA 0.261 4.817 4.556 0.000 0.000 0.330 237 H C -0.565 174.686 175.328 -0.129 0.000 1.292 237 H CA -0.872 55.126 56.048 -0.082 0.000 1.127 237 H CB 1.833 31.548 29.762 -0.079 0.000 1.863 237 H HN 0.530 nan 8.280 nan 0.000 0.543 238 S N 1.126 116.850 115.700 0.039 0.000 2.549 238 S HA 0.062 4.533 4.470 0.000 0.000 0.283 238 S C -1.918 172.636 174.600 -0.078 0.000 1.320 238 S CA -0.821 57.357 58.200 -0.037 0.000 1.058 238 S CB 1.441 64.629 63.200 -0.021 0.000 0.882 238 S HN 0.319 nan 8.310 nan 0.000 0.498 239 P HA -0.204 nan 4.420 nan 0.000 0.215 239 P C 1.447 178.668 177.300 -0.131 0.000 1.157 239 P CA 1.874 64.872 63.100 -0.170 0.000 0.874 239 P CB -0.100 31.523 31.700 -0.128 0.000 0.790 240 E N -0.525 119.630 120.200 -0.075 0.000 2.118 240 E HA -0.231 4.119 4.350 0.000 0.000 0.195 240 E C 1.437 177.992 176.600 -0.075 0.000 0.992 240 E CA 1.519 57.885 56.400 -0.056 0.000 0.804 240 E CB -1.155 28.529 29.700 -0.027 0.000 0.741 240 E HN 0.176 nan 8.360 nan 0.000 0.458 241 D N 0.387 120.740 120.400 -0.080 0.000 2.269 241 D HA -0.062 4.579 4.640 0.000 0.000 0.208 241 D C 2.010 178.201 176.300 -0.181 0.000 0.963 241 D CA 0.756 54.692 54.000 -0.108 0.000 0.864 241 D CB 0.198 40.951 40.800 -0.078 0.000 0.936 241 D HN 0.157 nan 8.370 nan 0.000 0.505 242 V N 1.379 121.184 119.914 -0.183 0.000 2.307 242 V HA -0.191 3.929 4.120 0.000 0.000 0.245 242 V C 2.435 178.393 176.094 -0.226 0.000 1.045 242 V CA 0.896 63.062 62.300 -0.223 0.000 1.024 242 V CB -0.166 31.511 31.823 -0.244 0.000 0.651 242 V HN 0.162 nan 8.190 nan 0.000 0.449 243 I N -0.068 120.367 120.570 -0.224 0.000 2.226 243 I HA -0.200 3.970 4.170 0.000 0.000 0.245 243 I C 2.436 178.504 176.117 -0.081 0.000 1.100 243 I CA 1.536 62.719 61.300 -0.194 0.000 1.374 243 I CB -1.325 36.594 38.000 -0.135 0.000 1.057 243 I HN 0.354 nan 8.210 nan 0.000 0.413 244 K N 0.954 121.314 120.400 -0.068 0.000 2.034 244 K HA -0.178 4.142 4.320 0.000 0.000 0.214 244 K C 1.933 178.518 176.600 -0.024 0.000 1.051 244 K CA 1.968 58.235 56.287 -0.033 0.000 0.931 244 K CB -0.204 32.269 32.500 -0.046 0.000 0.715 244 K HN 0.328 nan 8.250 nan 0.000 0.446 245 A N 0.534 123.314 122.820 -0.067 0.000 2.235 245 A HA 0.031 4.351 4.320 0.000 0.000 0.208 245 A C 1.643 179.228 177.584 0.003 0.000 1.172 245 A CA 0.593 52.600 52.037 -0.049 0.000 0.786 245 A CB -0.221 18.711 19.000 -0.112 0.000 0.804 245 A HN 0.182 nan 8.150 nan 0.000 0.479 246 L N -1.548 119.682 121.223 0.013 0.000 2.592 246 L HA 0.131 4.471 4.340 0.000 0.000 0.227 246 L C 2.537 179.581 176.870 0.290 0.000 1.127 246 L CA 0.438 55.328 54.840 0.084 0.000 0.884 246 L CB -0.152 41.867 42.059 -0.066 0.000 1.065 246 L HN 0.391 nan 8.230 nan 0.000 0.457 247 A N 0.636 123.595 122.820 0.233 0.000 1.831 247 A HA -0.081 4.239 4.320 0.000 0.000 0.213 247 A C 0.917 178.589 177.584 0.146 0.000 1.223 247 A CA 1.096 53.291 52.037 0.263 0.000 0.604 247 A CB -0.421 18.650 19.000 0.119 0.000 0.878 247 A HN 0.434 nan 8.150 nan 0.000 0.450 248 D N 0.000 120.446 120.400 0.077 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 54.016 54.000 0.027 0.000 0.868 248 D CB 0.000 40.807 40.800 0.012 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683