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 1vq1_1_B DATA FIRST_RESID 12 DATA SEQUENCE RKIWSLIRDC SGKLEGVTET SVLEVLLIVS RVLGIRKEDL FLKDLGVSPT DATA SEQUENCE EEKRILELVE KRASGYPLHY ILGEKEFXGL SFLVEEGVFV PRPETEELVE DATA SEQUENCE LALELIRKYG IKTVADIGTG SGAIGVSVAK FSDAIVFATD VSSKAVEIAR DATA SEQUENCE KNAERHGVSD RFFVRKGEFL EPFKEKFASI EXILSNPPYV KSSXXXXXXX DATA SEQUENCE LFEPPEALFG GEDGLDFYRE FFGRYDTSGK IVLXEIGEDQ VEELKKIVSD DATA SEQUENCE TVFLKDSAGK YRFLLLNRRS S 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.281 176.300 -0.031 0.000 0.893 12 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 12 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 13 K N 1.995 122.388 120.400 -0.011 0.000 2.366 13 K HA 0.386 4.715 4.320 0.015 0.000 0.272 13 K C 1.050 177.630 176.600 -0.034 0.000 1.151 13 K CA 0.734 57.022 56.287 0.002 0.000 1.173 13 K CB -1.312 31.210 32.500 0.036 0.000 0.853 13 K HN 0.800 nan 8.250 nan 0.000 0.473 14 I N 0.691 121.196 120.570 -0.107 0.000 2.163 14 I HA -0.245 3.934 4.170 0.015 0.000 0.243 14 I C 1.803 177.747 176.117 -0.290 0.000 1.085 14 I CA 1.890 63.027 61.300 -0.273 0.000 1.347 14 I CB 0.082 37.797 38.000 -0.475 0.000 1.044 14 I HN 0.897 nan 8.210 nan 0.000 0.408 15 W N 0.699 121.980 121.300 -0.031 0.000 2.476 15 W HA -0.123 4.546 4.660 0.016 0.000 0.281 15 W C 3.027 179.533 176.519 -0.023 0.000 1.230 15 W CA 0.996 58.322 57.345 -0.032 0.000 1.287 15 W CB -0.335 29.109 29.460 -0.026 0.000 1.108 15 W HN 0.251 nan 8.180 nan 0.000 0.567 16 S N 0.533 116.351 115.700 0.196 0.000 2.368 16 S HA -0.236 4.243 4.470 0.015 0.000 0.225 16 S C 1.852 176.491 174.600 0.064 0.000 1.030 16 S CA 1.267 59.534 58.200 0.111 0.000 0.999 16 S CB -1.015 62.229 63.200 0.074 0.000 0.844 16 S HN 0.175 nan 8.310 nan 0.000 0.459 17 L N 1.959 123.195 121.223 0.022 0.000 2.012 17 L HA 0.034 4.383 4.340 0.015 0.000 0.210 17 L C 2.251 179.121 176.870 0.000 0.000 1.073 17 L CA 1.543 56.377 54.840 -0.010 0.000 0.748 17 L CB -0.903 41.122 42.059 -0.057 0.000 0.891 17 L HN 0.387 nan 8.230 nan 0.000 0.431 18 I N -0.674 119.900 120.570 0.007 0.000 2.208 18 I HA -0.321 3.858 4.170 0.015 0.000 0.245 18 I C 2.748 178.907 176.117 0.070 0.000 1.097 18 I CA 1.611 62.930 61.300 0.032 0.000 1.363 18 I CB -0.446 37.598 38.000 0.073 0.000 1.051 18 I HN 0.339 nan 8.210 nan 0.000 0.413 19 R N 1.111 121.669 120.500 0.096 0.000 2.070 19 R HA -0.205 4.144 4.340 0.015 0.000 0.233 19 R C 1.914 178.241 176.300 0.044 0.000 1.137 19 R CA 2.082 58.227 56.100 0.074 0.000 0.945 19 R CB -0.350 29.998 30.300 0.079 0.000 0.845 19 R HN 0.314 nan 8.270 nan 0.000 0.430 20 D N 0.317 120.737 120.400 0.035 0.000 2.149 20 D HA -0.212 4.437 4.640 0.015 0.000 0.194 20 D C 1.965 178.274 176.300 0.015 0.000 1.001 20 D CA 1.753 55.765 54.000 0.020 0.000 0.849 20 D CB -0.310 40.498 40.800 0.012 0.000 0.939 20 D HN 0.408 nan 8.370 nan 0.000 0.449 21 C N 0.250 119.557 119.300 0.013 0.000 2.475 21 C HA -0.029 4.440 4.460 0.015 0.000 0.279 21 C C 3.004 178.001 174.990 0.012 0.000 1.322 21 C CA 0.492 59.514 59.018 0.006 0.000 1.734 21 C CB -0.749 26.989 27.740 -0.002 0.000 2.005 21 C HN 0.380 nan 8.230 nan 0.000 0.495 22 S N 1.649 117.361 115.700 0.021 0.000 2.380 22 S HA -0.175 4.304 4.470 0.015 0.000 0.229 22 S C 2.078 176.689 174.600 0.018 0.000 1.050 22 S CA 2.506 60.720 58.200 0.023 0.000 1.100 22 S CB -0.917 62.304 63.200 0.035 0.000 0.984 22 S HN 0.616 nan 8.310 nan 0.000 0.434 23 G N 1.123 109.933 108.800 0.017 0.000 2.469 23 G HA2 -0.244 3.725 3.960 0.015 0.000 0.220 23 G HA3 -0.244 3.725 3.960 0.015 0.000 0.220 23 G C 1.482 176.389 174.900 0.011 0.000 1.136 23 G CA 1.068 46.177 45.100 0.014 0.000 0.759 23 G HN 0.664 nan 8.290 nan 0.000 0.562 24 K N -0.230 120.176 120.400 0.009 0.000 2.442 24 K HA 0.116 4.445 4.320 0.015 0.000 0.198 24 K C 1.396 178.001 176.600 0.008 0.000 1.044 24 K CA 0.401 56.692 56.287 0.007 0.000 0.948 24 K CB -0.062 32.441 32.500 0.004 0.000 0.762 24 K HN 0.340 nan 8.250 nan 0.000 0.472 25 L N 0.246 121.475 121.223 0.009 0.000 3.014 25 L HA 0.139 4.489 4.340 0.015 0.000 0.263 25 L C 1.198 178.073 176.870 0.008 0.000 1.207 25 L CA -0.219 54.626 54.840 0.008 0.000 1.017 25 L CB 0.237 42.299 42.059 0.006 0.000 1.360 25 L HN -0.003 nan 8.230 nan 0.000 0.560 26 E N 1.442 121.648 120.200 0.009 0.000 2.110 26 E HA -0.104 4.255 4.350 0.015 0.000 0.193 26 E C 1.885 178.490 176.600 0.009 0.000 0.988 26 E CA 1.324 57.729 56.400 0.009 0.000 0.804 26 E CB 0.167 29.873 29.700 0.010 0.000 0.745 26 E HN 0.491 nan 8.360 nan 0.000 0.458 27 G N 0.065 108.870 108.800 0.010 0.000 3.284 27 G HA2 0.183 4.153 3.960 0.015 0.000 0.236 27 G HA3 0.183 4.153 3.960 0.015 0.000 0.236 27 G C 1.221 176.128 174.900 0.011 0.000 1.158 27 G CA 0.053 45.160 45.100 0.011 0.000 0.774 27 G HN 0.118 nan 8.290 nan 0.000 0.545 28 V N -1.189 118.731 119.914 0.009 0.000 3.250 28 V HA 0.325 4.455 4.120 0.015 0.000 0.240 28 V C 0.807 176.901 176.094 -0.001 0.000 1.275 28 V CA 0.930 63.234 62.300 0.007 0.000 1.206 28 V CB 0.841 32.669 31.823 0.009 0.000 0.976 28 V HN 0.223 nan 8.190 nan 0.000 0.467 29 T N -1.062 113.492 114.554 -0.001 0.000 2.894 29 T HA 0.534 4.893 4.350 0.015 0.000 0.309 29 T C 0.607 175.308 174.700 0.002 0.000 1.208 29 T CA 0.583 62.680 62.100 -0.004 0.000 1.016 29 T CB 2.272 71.133 68.868 -0.012 0.000 1.192 29 T HN 0.261 nan 8.240 nan 0.000 0.491 30 E N 0.693 120.895 120.200 0.003 0.000 2.158 30 E HA 0.065 4.424 4.350 0.015 0.000 0.191 30 E C 1.291 177.897 176.600 0.010 0.000 0.982 30 E CA 1.314 57.718 56.400 0.007 0.000 0.823 30 E CB -0.605 29.099 29.700 0.008 0.000 0.766 30 E HN 0.840 nan 8.360 nan 0.000 0.468 31 T N -0.966 113.593 114.554 0.009 0.000 3.629 31 T HA 0.391 4.751 4.350 0.015 0.000 0.317 31 T C 1.019 175.727 174.700 0.013 0.000 1.690 31 T CA 0.176 62.285 62.100 0.014 0.000 1.276 31 T CB 0.548 69.426 68.868 0.017 0.000 1.205 31 T HN 0.073 nan 8.240 nan 0.000 0.824 32 S N 1.109 116.817 115.700 0.014 0.000 2.368 32 S HA -0.080 4.400 4.470 0.015 0.000 0.224 32 S C 2.128 176.740 174.600 0.021 0.000 1.029 32 S CA 0.624 58.832 58.200 0.013 0.000 0.988 32 S CB -0.362 62.846 63.200 0.014 0.000 0.838 32 S HN 0.514 nan 8.310 nan 0.000 0.462 33 V N 2.282 122.215 119.914 0.031 0.000 2.295 33 V HA -0.140 3.990 4.120 0.015 0.000 0.246 33 V C 2.317 178.439 176.094 0.047 0.000 1.049 33 V CA 1.611 63.938 62.300 0.046 0.000 1.024 33 V CB -0.740 31.118 31.823 0.058 0.000 0.648 33 V HN 0.378 nan 8.190 nan 0.000 0.447 34 L N 0.380 121.629 121.223 0.044 0.000 2.081 34 L HA -0.212 4.138 4.340 0.015 0.000 0.212 34 L C 2.348 179.236 176.870 0.029 0.000 1.080 34 L CA 1.998 56.864 54.840 0.044 0.000 0.754 34 L CB -0.816 41.268 42.059 0.043 0.000 0.893 34 L HN 0.405 nan 8.230 nan 0.000 0.433 35 E N -1.036 119.173 120.200 0.016 0.000 2.106 35 E HA -0.163 4.196 4.350 0.015 0.000 0.192 35 E C 2.124 178.725 176.600 0.001 0.000 0.984 35 E CA 1.425 57.825 56.400 0.001 0.000 0.806 35 E CB -0.109 29.583 29.700 -0.013 0.000 0.750 35 E HN 0.481 nan 8.360 nan 0.000 0.458 36 V N 1.656 121.573 119.914 0.005 0.000 2.283 36 V HA -0.239 3.891 4.120 0.015 0.000 0.243 36 V C 2.420 178.502 176.094 -0.021 0.000 1.039 36 V CA 1.266 63.562 62.300 -0.006 0.000 1.016 36 V CB -0.538 31.287 31.823 0.002 0.000 0.650 36 V HN 0.252 nan 8.190 nan 0.000 0.449 37 L N -0.558 120.661 121.223 -0.007 0.000 2.021 37 L HA -0.265 4.084 4.340 0.015 0.000 0.215 37 L C 2.508 179.359 176.870 -0.031 0.000 1.074 37 L CA 1.799 56.622 54.840 -0.029 0.000 0.760 37 L CB -0.605 41.464 42.059 0.016 0.000 0.889 37 L HN 0.317 nan 8.230 nan 0.000 0.433 38 L N -0.627 120.596 121.223 -0.001 0.000 2.017 38 L HA -0.261 4.088 4.340 0.015 0.000 0.208 38 L C 2.515 179.384 176.870 -0.002 0.000 1.073 38 L CA 1.378 56.224 54.840 0.010 0.000 0.745 38 L CB -0.376 41.703 42.059 0.033 0.000 0.894 38 L HN 0.241 nan 8.230 nan 0.000 0.432 39 I N -0.871 119.695 120.570 -0.008 0.000 2.163 39 I HA -0.288 3.892 4.170 0.015 0.000 0.243 39 I C 2.491 178.588 176.117 -0.033 0.000 1.085 39 I CA 1.232 62.525 61.300 -0.012 0.000 1.347 39 I CB -0.323 37.669 38.000 -0.013 0.000 1.044 39 I HN 0.060 nan 8.210 nan 0.000 0.408 40 V N 0.479 120.358 119.914 -0.058 0.000 2.287 40 V HA -0.321 3.808 4.120 0.015 0.000 0.248 40 V C 2.685 178.729 176.094 -0.084 0.000 1.053 40 V CA 2.250 64.495 62.300 -0.091 0.000 1.027 40 V CB -0.788 30.945 31.823 -0.150 0.000 0.646 40 V HN 0.555 nan 8.190 nan 0.000 0.447 41 S N 0.761 116.417 115.700 -0.073 0.000 2.359 41 S HA -0.345 4.134 4.470 0.015 0.000 0.222 41 S C 2.198 176.778 174.600 -0.032 0.000 1.038 41 S CA 2.344 60.511 58.200 -0.055 0.000 1.051 41 S CB -0.436 62.745 63.200 -0.031 0.000 0.944 41 S HN 0.529 nan 8.310 nan 0.000 0.433 42 R N 0.806 121.297 120.500 -0.015 0.000 2.091 42 R HA 0.004 4.353 4.340 0.015 0.000 0.238 42 R C 2.082 178.375 176.300 -0.011 0.000 1.136 42 R CA 2.105 58.204 56.100 -0.002 0.000 0.959 42 R CB -1.343 28.966 30.300 0.016 0.000 0.856 42 R HN 0.398 nan 8.270 nan 0.000 0.437 43 V N 0.637 120.538 119.914 -0.023 0.000 2.358 43 V HA -0.152 3.977 4.120 0.015 0.000 0.246 43 V C 2.206 178.280 176.094 -0.033 0.000 1.047 43 V CA 1.709 63.992 62.300 -0.028 0.000 1.035 43 V CB -0.372 31.429 31.823 -0.037 0.000 0.658 43 V HN 0.321 nan 8.190 nan 0.000 0.452 44 L N 0.321 121.517 121.223 -0.045 0.000 2.465 44 L HA 0.166 4.515 4.340 0.015 0.000 0.224 44 L C 1.591 178.441 176.870 -0.033 0.000 1.145 44 L CA 0.903 55.715 54.840 -0.047 0.000 0.834 44 L CB -0.809 41.210 42.059 -0.068 0.000 0.944 44 L HN 0.594 nan 8.230 nan 0.000 0.451 45 G N 1.425 110.210 108.800 -0.024 0.000 2.256 45 G HA2 -0.271 3.698 3.960 0.015 0.000 0.272 45 G HA3 -0.271 3.698 3.960 0.015 0.000 0.272 45 G C -0.181 174.711 174.900 -0.013 0.000 1.076 45 G CA 0.130 45.221 45.100 -0.015 0.000 0.882 45 G HN 0.307 nan 8.290 nan 0.000 0.497 46 I N -1.202 119.359 120.570 -0.015 0.000 3.145 46 I HA 0.532 4.711 4.170 0.015 0.000 0.313 46 I C 0.538 176.655 176.117 -0.000 0.000 1.122 46 I CA -1.625 59.669 61.300 -0.011 0.000 0.987 46 I CB 1.749 39.734 38.000 -0.024 0.000 1.236 46 I HN 0.127 nan 8.210 nan 0.000 0.453 47 R N 2.588 123.096 120.500 0.013 0.000 2.357 47 R HA 0.288 4.638 4.340 0.015 0.000 0.296 47 R C 0.663 176.985 176.300 0.036 0.000 1.052 47 R CA -0.631 55.485 56.100 0.027 0.000 0.988 47 R CB 0.792 31.115 30.300 0.038 0.000 1.025 47 R HN 0.479 nan 8.270 nan 0.000 0.469 48 K N 1.721 122.146 120.400 0.043 0.000 2.163 48 K HA -0.281 4.049 4.320 0.015 0.000 0.210 48 K C 0.972 177.633 176.600 0.103 0.000 1.048 48 K CA 2.000 58.319 56.287 0.054 0.000 0.928 48 K CB 0.007 32.553 32.500 0.076 0.000 0.716 48 K HN 0.516 nan 8.250 nan 0.000 0.459 49 E N 0.162 120.450 120.200 0.147 0.000 2.442 49 E HA -0.055 4.305 4.350 0.015 0.000 0.195 49 E C 0.776 177.565 176.600 0.316 0.000 1.030 49 E CA 0.643 57.201 56.400 0.262 0.000 0.869 49 E CB 0.254 30.055 29.700 0.168 0.000 0.857 49 E HN 0.235 nan 8.360 nan 0.000 0.505 50 D N -0.243 120.261 120.400 0.174 0.000 2.350 50 D HA 0.053 4.702 4.640 0.015 0.000 0.213 50 D C 1.227 177.588 176.300 0.101 0.000 1.031 50 D CA 0.136 54.227 54.000 0.152 0.000 0.861 50 D CB 0.107 40.953 40.800 0.076 0.000 0.926 50 D HN 0.162 nan 8.370 nan 0.000 0.520 51 L N -0.172 121.041 121.223 -0.017 0.000 2.556 51 L HA -0.108 4.241 4.340 0.015 0.000 0.230 51 L C 0.220 176.960 176.870 -0.216 0.000 1.163 51 L CA 0.488 55.196 54.840 -0.219 0.000 0.819 51 L CB -0.544 41.302 42.059 -0.356 0.000 0.939 51 L HN -0.044 nan 8.230 nan 0.000 0.452 52 F N 1.091 121.141 119.950 0.167 0.000 2.462 52 F HA 0.269 4.806 4.527 0.016 0.000 0.354 52 F C 0.228 176.119 175.800 0.152 0.000 1.192 52 F CA -0.129 58.000 58.000 0.215 0.000 1.173 52 F CB 0.168 39.256 39.000 0.147 0.000 1.402 52 F HN -0.172 nan 8.300 nan 0.000 0.595 53 L N 2.606 123.993 121.223 0.274 0.000 2.362 53 L HA 0.457 4.806 4.340 0.015 0.000 0.271 53 L C 0.425 177.499 176.870 0.338 0.000 1.002 53 L CA -0.800 54.182 54.840 0.236 0.000 0.818 53 L CB 1.731 43.868 42.059 0.131 0.000 1.298 53 L HN 0.443 nan 8.230 nan 0.000 0.420 54 K N 0.977 121.531 120.400 0.257 0.000 2.751 54 K HA 0.562 4.891 4.320 0.015 0.000 0.252 54 K C 0.262 176.986 176.600 0.207 0.000 1.277 54 K CA 0.652 57.077 56.287 0.231 0.000 1.226 54 K CB -0.709 31.861 32.500 0.116 0.000 1.658 54 K HN 0.906 nan 8.250 nan 0.000 0.303 55 D N -1.786 118.786 120.400 0.287 0.000 2.059 55 D HA 0.547 5.196 4.640 0.015 0.000 0.066 55 D C 0.647 177.042 176.300 0.158 0.000 1.479 55 D CA 0.778 54.892 54.000 0.190 0.000 1.002 55 D CB -0.818 40.047 40.800 0.109 0.000 2.934 55 D HN 1.221 nan 8.370 nan 0.000 0.201 56 L N -2.483 118.779 121.223 0.065 0.000 2.630 56 L HA 0.967 5.317 4.340 0.015 0.000 0.249 56 L C 1.026 177.846 176.870 -0.083 0.000 1.130 56 L CA 0.150 54.976 54.840 -0.023 0.000 0.987 56 L CB 1.236 43.294 42.059 -0.001 0.000 1.575 56 L HN 2.205 nan 8.230 nan 0.000 0.386 57 G N -0.970 107.776 108.800 -0.090 0.000 2.465 57 G HA2 0.559 4.528 3.960 0.015 0.000 0.230 57 G HA3 0.559 4.528 3.960 0.015 0.000 0.230 57 G C -0.786 174.056 174.900 -0.097 0.000 1.324 57 G CA 0.742 45.791 45.100 -0.085 0.000 0.878 57 G HN 2.308 nan 8.290 nan 0.000 0.497 58 V N 0.130 119.994 119.914 -0.083 0.000 2.969 58 V HA 0.892 5.021 4.120 0.015 0.000 0.304 58 V C -0.101 175.960 176.094 -0.055 0.000 1.192 58 V CA 0.351 62.604 62.300 -0.078 0.000 0.962 58 V CB 2.139 33.900 31.823 -0.104 0.000 1.045 58 V HN 1.479 nan 8.190 nan 0.000 0.428 59 S N 5.347 121.019 115.700 -0.046 0.000 2.690 59 S HA 0.711 5.191 4.470 0.015 0.000 0.291 59 S C -2.027 172.553 174.600 -0.033 0.000 1.138 59 S CA -1.109 57.070 58.200 -0.034 0.000 1.013 59 S CB 1.627 64.810 63.200 -0.029 0.000 1.053 59 S HN 0.602 nan 8.310 nan 0.000 0.539 60 P HA -0.189 nan 4.420 nan 0.000 0.215 60 P C 1.887 179.172 177.300 -0.025 0.000 1.163 60 P CA 2.537 65.623 63.100 -0.024 0.000 0.894 60 P CB -0.430 31.259 31.700 -0.019 0.000 0.791 61 T N -2.991 111.548 114.554 -0.024 0.000 2.857 61 T HA -0.111 4.248 4.350 0.015 0.000 0.266 61 T C 1.697 176.380 174.700 -0.028 0.000 1.048 61 T CA 1.087 63.172 62.100 -0.024 0.000 1.139 61 T CB -0.920 67.935 68.868 -0.021 0.000 0.874 61 T HN 0.183 nan 8.240 nan 0.000 0.455 62 E N 1.060 121.241 120.200 -0.032 0.000 2.085 62 E HA -0.183 4.177 4.350 0.015 0.000 0.194 62 E C 2.279 178.854 176.600 -0.043 0.000 0.994 62 E CA 1.403 57.781 56.400 -0.038 0.000 0.801 62 E CB -0.194 29.480 29.700 -0.044 0.000 0.743 62 E HN 0.734 nan 8.360 nan 0.000 0.453 63 E N 0.788 120.963 120.200 -0.042 0.000 2.085 63 E HA -0.270 4.090 4.350 0.015 0.000 0.194 63 E C 2.307 178.885 176.600 -0.036 0.000 0.994 63 E CA 1.972 58.346 56.400 -0.043 0.000 0.801 63 E CB 0.006 29.683 29.700 -0.038 0.000 0.743 63 E HN 0.168 nan 8.360 nan 0.000 0.453 64 K N 0.980 121.361 120.400 -0.031 0.000 2.097 64 K HA -0.103 4.227 4.320 0.015 0.000 0.205 64 K C 1.954 178.535 176.600 -0.032 0.000 1.050 64 K CA 1.437 57.707 56.287 -0.029 0.000 0.938 64 K CB -0.606 31.879 32.500 -0.025 0.000 0.718 64 K HN 0.010 nan 8.250 nan 0.000 0.442 65 R N 0.635 121.116 120.500 -0.033 0.000 2.080 65 R HA 0.017 4.366 4.340 0.015 0.000 0.236 65 R C 2.142 178.421 176.300 -0.036 0.000 1.137 65 R CA 1.880 57.960 56.100 -0.034 0.000 0.943 65 R CB -0.853 29.428 30.300 -0.032 0.000 0.846 65 R HN 0.532 nan 8.270 nan 0.000 0.431 66 I N 0.261 120.808 120.570 -0.038 0.000 2.151 66 I HA -0.348 3.832 4.170 0.015 0.000 0.243 66 I C 2.142 178.239 176.117 -0.035 0.000 1.080 66 I CA 1.500 62.777 61.300 -0.039 0.000 1.339 66 I CB -0.311 37.660 38.000 -0.048 0.000 1.039 66 I HN 0.172 nan 8.210 nan 0.000 0.409 67 L N -0.023 121.179 121.223 -0.034 0.000 2.017 67 L HA -0.215 4.134 4.340 0.015 0.000 0.208 67 L C 2.515 179.365 176.870 -0.032 0.000 1.073 67 L CA 1.449 56.271 54.840 -0.029 0.000 0.745 67 L CB -0.679 41.364 42.059 -0.026 0.000 0.894 67 L HN 0.229 nan 8.230 nan 0.000 0.432 68 E N 0.291 120.468 120.200 -0.038 0.000 2.049 68 E HA -0.263 4.096 4.350 0.015 0.000 0.198 68 E C 2.278 178.843 176.600 -0.058 0.000 1.007 68 E CA 1.510 57.881 56.400 -0.049 0.000 0.809 68 E CB -0.241 29.428 29.700 -0.052 0.000 0.749 68 E HN 0.428 nan 8.360 nan 0.000 0.450 69 L N 0.214 121.407 121.223 -0.051 0.000 2.093 69 L HA -0.145 4.204 4.340 0.015 0.000 0.208 69 L C 2.413 179.264 176.870 -0.031 0.000 1.085 69 L CA 0.444 55.255 54.840 -0.049 0.000 0.755 69 L CB -0.272 41.769 42.059 -0.030 0.000 0.904 69 L HN 0.045 nan 8.230 nan 0.000 0.435 70 V N 0.317 120.216 119.914 -0.025 0.000 2.343 70 V HA -0.282 3.848 4.120 0.015 0.000 0.247 70 V C 3.075 179.161 176.094 -0.014 0.000 1.051 70 V CA 2.256 64.547 62.300 -0.014 0.000 1.036 70 V CB -1.119 30.696 31.823 -0.014 0.000 0.654 70 V HN 0.614 nan 8.190 nan 0.000 0.451 71 E N 0.296 120.481 120.200 -0.025 0.000 2.058 71 E HA -0.324 4.035 4.350 0.015 0.000 0.194 71 E C 2.230 178.811 176.600 -0.031 0.000 0.997 71 E CA 1.925 58.310 56.400 -0.025 0.000 0.801 71 E CB -0.585 29.095 29.700 -0.032 0.000 0.746 71 E HN 0.633 nan 8.360 nan 0.000 0.450 72 K N -0.664 119.698 120.400 -0.064 0.000 2.020 72 K HA -0.225 4.104 4.320 0.015 0.000 0.212 72 K C 2.599 179.197 176.600 -0.003 0.000 1.050 72 K CA 1.798 58.017 56.287 -0.113 0.000 0.929 72 K CB -0.106 32.236 32.500 -0.262 0.000 0.714 72 K HN 0.235 nan 8.250 nan 0.000 0.443 73 R N 0.639 121.158 120.500 0.033 0.000 2.092 73 R HA -0.067 4.282 4.340 0.015 0.000 0.231 73 R C 1.928 178.262 176.300 0.056 0.000 1.119 73 R CA 1.641 57.791 56.100 0.082 0.000 0.970 73 R CB -0.595 29.736 30.300 0.051 0.000 0.864 73 R HN 0.253 nan 8.270 nan 0.000 0.440 74 A N 0.166 123.003 122.820 0.028 0.000 1.884 74 A HA -0.278 4.051 4.320 0.015 0.000 0.219 74 A C 2.243 179.846 177.584 0.032 0.000 1.197 74 A CA 2.547 54.597 52.037 0.022 0.000 0.637 74 A CB -1.286 17.720 19.000 0.010 0.000 0.827 74 A HN 0.637 nan 8.150 nan 0.000 0.450 75 S N -2.053 113.670 115.700 0.038 0.000 2.383 75 S HA 0.218 4.698 4.470 0.015 0.000 0.229 75 S C 1.590 176.229 174.600 0.067 0.000 1.030 75 S CA 1.936 60.165 58.200 0.048 0.000 1.002 75 S CB -0.375 62.855 63.200 0.049 0.000 0.829 75 S HN 1.872 nan 8.310 nan 0.000 0.467 76 G N -1.046 107.810 108.800 0.093 0.000 3.302 76 G HA2 -0.106 3.863 3.960 0.015 0.000 0.216 76 G HA3 -0.106 3.863 3.960 0.015 0.000 0.216 76 G C -0.025 174.951 174.900 0.127 0.000 1.008 76 G CA -0.215 44.938 45.100 0.087 0.000 0.852 76 G HN 0.443 nan 8.290 nan 0.000 0.485 77 Y N 3.756 124.078 120.300 0.036 0.000 3.001 77 Y HA 0.179 4.735 4.550 0.011 0.000 0.374 77 Y C -1.733 174.204 175.900 0.061 0.000 1.222 77 Y CA 0.220 58.363 58.100 0.072 0.000 1.605 77 Y CB 0.181 38.677 38.460 0.060 0.000 1.091 77 Y HN 0.149 nan 8.280 nan 0.000 0.570 78 P HA -0.148 nan 4.420 nan 0.000 0.263 78 P C 0.619 177.861 177.300 -0.097 0.000 1.175 78 P CA 0.140 63.140 63.100 -0.167 0.000 0.761 78 P CB 0.646 32.115 31.700 -0.385 0.000 0.794 79 L N 4.384 125.493 121.223 -0.189 0.000 2.043 79 L HA -0.227 4.122 4.340 0.015 0.000 0.212 79 L C 1.873 178.656 176.870 -0.146 0.000 1.075 79 L CA 2.155 56.878 54.840 -0.196 0.000 0.752 79 L CB -1.009 40.806 42.059 -0.406 0.000 0.891 79 L HN 0.459 nan 8.230 nan 0.000 0.432 80 H N -2.340 116.668 119.070 -0.103 0.000 2.535 80 H HA -0.012 4.553 4.556 0.015 0.000 0.273 80 H C 1.972 177.265 175.328 -0.059 0.000 0.983 80 H CA 0.964 56.947 56.048 -0.108 0.000 1.238 80 H CB -0.163 29.485 29.762 -0.191 0.000 1.412 80 H HN 0.369 nan 8.280 nan 0.000 0.562 81 Y N 0.745 121.076 120.300 0.052 0.000 2.224 81 Y HA -0.125 4.435 4.550 0.017 0.000 0.289 81 Y C 2.597 178.595 175.900 0.164 0.000 1.146 81 Y CA 0.602 58.732 58.100 0.051 0.000 1.182 81 Y CB -0.519 37.862 38.460 -0.132 0.000 0.983 81 Y HN 0.116 nan 8.280 nan 0.000 0.524 82 I N -0.853 119.929 120.570 0.353 0.000 2.286 82 I HA -0.264 3.915 4.170 0.015 0.000 0.245 82 I C 1.963 178.172 176.117 0.153 0.000 1.104 82 I CA 1.039 62.486 61.300 0.244 0.000 1.397 82 I CB -0.411 37.704 38.000 0.192 0.000 1.072 82 I HN 0.134 nan 8.210 nan 0.000 0.417 83 L N 0.597 121.907 121.223 0.144 0.000 2.275 83 L HA 0.001 4.350 4.340 0.015 0.000 0.215 83 L C 1.636 178.572 176.870 0.109 0.000 1.119 83 L CA 0.839 55.750 54.840 0.117 0.000 0.790 83 L CB -0.903 41.242 42.059 0.143 0.000 0.919 83 L HN 0.539 nan 8.230 nan 0.000 0.443 84 G N 0.827 109.708 108.800 0.136 0.000 2.198 84 G HA2 -0.304 3.665 3.960 0.015 0.000 0.260 84 G HA3 -0.304 3.665 3.960 0.015 0.000 0.260 84 G C 0.016 174.970 174.900 0.090 0.000 1.025 84 G CA 0.602 45.774 45.100 0.119 0.000 0.769 84 G HN 0.497 nan 8.290 nan 0.000 0.507 85 E N -1.361 118.890 120.200 0.085 0.000 2.380 85 E HA 0.604 4.963 4.350 0.015 0.000 0.281 85 E C -1.325 175.254 176.600 -0.036 0.000 0.999 85 E CA -1.020 55.408 56.400 0.047 0.000 0.800 85 E CB 1.272 31.000 29.700 0.047 0.000 1.228 85 E HN 0.107 nan 8.360 nan 0.000 0.436 86 K N 2.277 122.645 120.400 -0.054 0.000 2.535 86 K HA 0.254 4.583 4.320 0.015 0.000 0.251 86 K C -1.455 175.163 176.600 0.030 0.000 0.942 86 K CA -0.514 55.652 56.287 -0.203 0.000 0.798 86 K CB 1.564 33.895 32.500 -0.282 0.000 1.267 86 K HN 0.368 nan 8.250 nan 0.000 0.434 87 E N 3.700 123.897 120.200 -0.005 0.000 2.324 87 E HA 0.184 4.543 4.350 0.015 0.000 0.271 87 E C -0.714 176.010 176.600 0.208 0.000 1.028 87 E CA 0.156 56.624 56.400 0.113 0.000 0.890 87 E CB 0.535 30.263 29.700 0.047 0.000 1.004 87 E HN 0.476 nan 8.360 nan 0.000 0.431 91 L N 1.504 122.799 121.223 0.121 0.000 2.325 91 L HA 0.659 5.008 4.340 0.015 0.000 0.278 91 L C 0.358 177.277 176.870 0.081 0.000 1.023 91 L CA -0.956 53.884 54.840 0.000 0.000 0.811 91 L CB 2.089 43.957 42.059 -0.319 0.000 1.249 91 L HN 0.130 nan 8.230 nan 0.000 0.431 92 S N 2.594 118.333 115.700 0.065 0.000 2.400 92 S HA 0.414 4.894 4.470 0.015 0.000 0.295 92 S C -0.690 173.909 174.600 -0.002 0.000 1.113 92 S CA -0.431 57.812 58.200 0.070 0.000 1.064 92 S CB -0.418 62.803 63.200 0.035 0.000 0.990 92 S HN 0.293 nan 8.310 nan 0.000 0.502 93 F N 4.813 124.825 119.950 0.103 0.000 2.410 93 F HA 0.434 4.970 4.527 0.016 0.000 0.349 93 F C 0.514 176.319 175.800 0.008 0.000 1.117 93 F CA -0.824 57.217 58.000 0.067 0.000 1.104 93 F CB 1.073 40.081 39.000 0.014 0.000 1.122 93 F HN 0.371 nan 8.300 nan 0.000 0.483 94 L N 4.696 126.010 121.223 0.152 0.000 2.456 94 L HA 0.438 4.787 4.340 0.015 0.000 0.272 94 L C -0.127 176.815 176.870 0.121 0.000 1.189 94 L CA -0.315 54.587 54.840 0.103 0.000 0.846 94 L CB 0.452 42.550 42.059 0.065 0.000 1.111 94 L HN 0.470 nan 8.230 nan 0.000 0.475 95 V N 0.359 120.335 119.914 0.104 0.000 3.114 95 V HA 0.903 5.032 4.120 0.015 0.000 0.308 95 V C -1.059 175.164 176.094 0.215 0.000 1.168 95 V CA -0.746 61.628 62.300 0.123 0.000 1.015 95 V CB 2.077 33.915 31.823 0.025 0.000 1.050 95 V HN 0.918 nan 8.190 nan 0.000 0.433 96 E N -0.287 120.097 120.200 0.307 0.000 2.416 96 E HA 0.434 4.793 4.350 0.015 0.000 0.280 96 E C -1.151 175.492 176.600 0.071 0.000 1.055 96 E CA -1.022 55.542 56.400 0.274 0.000 0.825 96 E CB 1.264 31.033 29.700 0.115 0.000 1.312 96 E HN 0.744 nan 8.360 nan 0.000 0.452 97 E N 0.162 120.066 120.200 -0.493 0.000 2.760 97 E HA 0.080 4.440 4.350 0.015 0.000 0.268 97 E C 0.764 177.244 176.600 -0.200 0.000 0.935 97 E CA 2.086 58.073 56.400 -0.689 0.000 0.960 97 E CB 0.149 29.591 29.700 -0.430 0.000 0.931 97 E HN 0.924 nan 8.360 nan 0.000 0.483 98 G N 1.551 110.284 108.800 -0.111 0.000 2.217 98 G HA2 -0.278 3.691 3.960 0.015 0.000 0.246 98 G HA3 -0.278 3.691 3.960 0.015 0.000 0.246 98 G C 0.141 175.093 174.900 0.087 0.000 0.990 98 G CA 0.122 45.227 45.100 0.009 0.000 0.627 98 G HN 0.434 nan 8.290 nan 0.000 0.522 99 V N 1.648 121.659 119.914 0.163 0.000 2.435 99 V HA 0.648 4.777 4.120 0.015 0.000 0.290 99 V C 0.340 176.562 176.094 0.212 0.000 1.030 99 V CA -0.946 61.459 62.300 0.176 0.000 0.881 99 V CB 1.545 33.457 31.823 0.148 0.000 0.983 99 V HN 0.438 nan 8.190 nan 0.000 0.445 100 F N 5.275 125.218 119.950 -0.011 0.000 2.538 100 F HA 0.345 4.880 4.527 0.012 0.000 0.371 100 F C 0.203 175.917 175.800 -0.143 0.000 1.087 100 F CA 0.175 58.123 58.000 -0.087 0.000 1.250 100 F CB 0.735 39.651 39.000 -0.140 0.000 1.110 100 F HN 0.273 nan 8.300 nan 0.000 0.570 101 V N 8.470 127.858 119.914 -0.878 0.000 2.432 101 V HA 0.241 4.370 4.120 0.015 0.000 0.275 101 V C -1.945 173.606 176.094 -0.905 0.000 1.043 101 V CA -1.809 60.061 62.300 -0.717 0.000 0.925 101 V CB 0.876 32.334 31.823 -0.608 0.000 0.985 101 V HN 0.680 nan 8.190 nan 0.000 0.466 102 P HA 0.104 nan 4.420 nan 0.000 0.262 102 P C -0.438 176.704 177.300 -0.263 0.000 1.182 102 P CA 0.110 62.936 63.100 -0.457 0.000 0.761 102 P CB 0.353 31.716 31.700 -0.562 0.000 0.795 103 R N 5.475 125.915 120.500 -0.099 0.000 2.536 103 R HA 0.272 4.621 4.340 0.015 0.000 0.279 103 R C -1.582 174.837 176.300 0.197 0.000 1.001 103 R CA -2.355 53.769 56.100 0.040 0.000 1.027 103 R CB -0.227 30.131 30.300 0.095 0.000 1.096 103 R HN 0.329 nan 8.270 nan 0.000 0.502 104 P HA -0.042 nan 4.420 nan 0.000 0.226 104 P C 0.140 177.547 177.300 0.178 0.000 1.153 104 P CA 0.897 64.094 63.100 0.162 0.000 0.777 104 P CB 0.510 32.258 31.700 0.080 0.000 0.794 105 E N -0.245 120.075 120.200 0.201 0.000 2.150 105 E HA -0.087 4.272 4.350 0.015 0.000 0.193 105 E C 1.950 178.762 176.600 0.353 0.000 0.985 105 E CA 1.400 57.943 56.400 0.239 0.000 0.814 105 E CB -1.505 28.316 29.700 0.201 0.000 0.752 105 E HN 0.237 nan 8.360 nan 0.000 0.466 106 T N 1.004 115.788 114.554 0.383 0.000 2.849 106 T HA -0.155 4.204 4.350 0.015 0.000 0.270 106 T C 1.414 176.357 174.700 0.405 0.000 1.066 106 T CA 1.161 63.516 62.100 0.425 0.000 1.130 106 T CB -0.186 68.889 68.868 0.345 0.000 0.864 106 T HN 0.266 nan 8.240 nan 0.000 0.481 107 E N 1.241 121.595 120.200 0.256 0.000 2.070 107 E HA -0.195 4.164 4.350 0.015 0.000 0.197 107 E C 2.329 178.905 176.600 -0.040 0.000 1.004 107 E CA 1.259 57.576 56.400 -0.137 0.000 0.805 107 E CB -0.163 29.346 29.700 -0.319 0.000 0.744 107 E HN 0.640 nan 8.360 nan 0.000 0.451 108 E N 0.721 120.952 120.200 0.051 0.000 2.171 108 E HA -0.216 4.143 4.350 0.015 0.000 0.197 108 E C 2.263 178.726 176.600 -0.228 0.000 0.997 108 E CA 0.642 57.050 56.400 0.014 0.000 0.810 108 E CB -0.182 29.664 29.700 0.243 0.000 0.738 108 E HN 0.249 nan 8.360 nan 0.000 0.467 109 L N 0.767 121.808 121.223 -0.304 0.000 1.976 109 L HA -0.194 4.155 4.340 0.015 0.000 0.209 109 L C 2.422 179.168 176.870 -0.207 0.000 1.071 109 L CA 1.093 55.634 54.840 -0.498 0.000 0.746 109 L CB -0.176 41.732 42.059 -0.251 0.000 0.890 109 L HN -0.039 nan 8.230 nan 0.000 0.432 110 V N 0.044 119.930 119.914 -0.047 0.000 2.380 110 V HA -0.329 3.801 4.120 0.015 0.000 0.251 110 V C 2.367 178.431 176.094 -0.050 0.000 1.063 110 V CA 2.225 64.526 62.300 0.002 0.000 1.055 110 V CB -0.652 31.217 31.823 0.078 0.000 0.657 110 V HN 0.520 nan 8.190 nan 0.000 0.455 111 E N -0.455 119.687 120.200 -0.096 0.000 2.152 111 E HA -0.130 4.230 4.350 0.015 0.000 0.192 111 E C 2.188 178.732 176.600 -0.093 0.000 0.983 111 E CA 0.817 57.157 56.400 -0.100 0.000 0.818 111 E CB -0.099 29.534 29.700 -0.111 0.000 0.758 111 E HN 0.483 nan 8.360 nan 0.000 0.467 112 L N 0.414 121.560 121.223 -0.128 0.000 2.072 112 L HA -0.119 4.230 4.340 0.015 0.000 0.205 112 L C 2.426 179.252 176.870 -0.074 0.000 1.079 112 L CA 0.919 55.690 54.840 -0.115 0.000 0.752 112 L CB -0.247 41.697 42.059 -0.193 0.000 0.906 112 L HN 0.127 nan 8.230 nan 0.000 0.436 113 A N -0.158 122.616 122.820 -0.075 0.000 1.917 113 A HA -0.226 4.103 4.320 0.015 0.000 0.219 113 A C 2.212 179.792 177.584 -0.006 0.000 1.182 113 A CA 1.725 53.743 52.037 -0.030 0.000 0.633 113 A CB -0.776 18.211 19.000 -0.022 0.000 0.819 113 A HN 0.395 nan 8.150 nan 0.000 0.448 114 L N -0.374 120.842 121.223 -0.013 0.000 2.056 114 L HA -0.199 4.150 4.340 0.015 0.000 0.207 114 L C 2.792 179.655 176.870 -0.012 0.000 1.078 114 L CA 1.685 56.525 54.840 -0.000 0.000 0.749 114 L CB -0.600 41.456 42.059 -0.004 0.000 0.901 114 L HN 0.737 nan 8.230 nan 0.000 0.433 115 E N 0.384 120.567 120.200 -0.030 0.000 2.072 115 E HA -0.228 4.131 4.350 0.015 0.000 0.191 115 E C 2.268 178.847 176.600 -0.037 0.000 0.985 115 E CA 0.984 57.359 56.400 -0.041 0.000 0.801 115 E CB -0.498 29.172 29.700 -0.050 0.000 0.750 115 E HN 0.421 nan 8.360 nan 0.000 0.452 116 L N 0.708 121.929 121.223 -0.003 0.000 2.079 116 L HA -0.185 4.165 4.340 0.015 0.000 0.210 116 L C 2.595 179.518 176.870 0.088 0.000 1.081 116 L CA 1.165 56.042 54.840 0.061 0.000 0.752 116 L CB -0.258 41.863 42.059 0.104 0.000 0.896 116 L HN 0.228 nan 8.230 nan 0.000 0.433 117 I N -0.958 119.643 120.570 0.051 0.000 2.315 117 I HA -0.270 3.909 4.170 0.015 0.000 0.248 117 I C 2.658 178.792 176.117 0.028 0.000 1.117 117 I CA 1.121 62.453 61.300 0.053 0.000 1.404 117 I CB -0.237 37.783 38.000 0.033 0.000 1.071 117 I HN 0.193 nan 8.210 nan 0.000 0.419 118 R N 0.623 121.117 120.500 -0.010 0.000 2.062 118 R HA -0.155 4.194 4.340 0.015 0.000 0.229 118 R C 2.320 178.574 176.300 -0.076 0.000 1.128 118 R CA 1.125 57.206 56.100 -0.032 0.000 0.960 118 R CB -0.387 29.888 30.300 -0.041 0.000 0.855 118 R HN 0.266 nan 8.270 nan 0.000 0.432 119 K N 0.341 120.651 120.400 -0.151 0.000 2.020 119 K HA -0.201 4.129 4.320 0.015 0.000 0.212 119 K C 1.328 177.711 176.600 -0.361 0.000 1.050 119 K CA 1.765 57.855 56.287 -0.329 0.000 0.929 119 K CB -0.076 32.100 32.500 -0.539 0.000 0.714 119 K HN 0.151 nan 8.250 nan 0.000 0.443 120 Y N -0.477 119.819 120.300 -0.006 0.000 2.457 120 Y HA 0.246 4.805 4.550 0.015 0.000 0.263 120 Y C 1.038 176.935 175.900 -0.005 0.000 1.164 120 Y CA 0.280 58.377 58.100 -0.005 0.000 1.274 120 Y CB 0.585 39.042 38.460 -0.006 0.000 1.097 120 Y HN 0.357 nan 8.280 nan 0.000 0.523 121 G N 1.560 110.419 108.800 0.098 0.000 2.338 121 G HA2 -0.321 3.648 3.960 0.015 0.000 0.296 121 G HA3 -0.321 3.648 3.960 0.015 0.000 0.296 121 G C 0.090 175.031 174.900 0.068 0.000 1.040 121 G CA 0.031 45.169 45.100 0.063 0.000 1.004 121 G HN 0.358 nan 8.290 nan 0.000 0.509 122 I N -0.542 120.075 120.570 0.078 0.000 2.634 122 I HA 0.183 4.362 4.170 0.015 0.000 0.284 122 I C 1.409 177.539 176.117 0.021 0.000 1.124 122 I CA -0.047 61.283 61.300 0.051 0.000 1.417 122 I CB 0.922 38.954 38.000 0.054 0.000 1.396 122 I HN 0.016 nan 8.210 nan 0.000 0.571 123 K N 3.049 123.451 120.400 0.004 0.000 2.425 123 K HA 0.237 4.567 4.320 0.015 0.000 0.201 123 K C -0.282 176.293 176.600 -0.042 0.000 1.128 123 K CA 0.458 56.740 56.287 -0.009 0.000 1.000 123 K CB 0.881 33.383 32.500 0.003 0.000 0.961 123 K HN 0.548 nan 8.250 nan 0.000 0.555 124 T N 1.228 115.749 114.554 -0.056 0.000 2.928 124 T HA 0.504 4.863 4.350 0.015 0.000 0.296 124 T C -0.872 173.756 174.700 -0.120 0.000 1.000 124 T CA -0.512 61.519 62.100 -0.115 0.000 0.989 124 T CB 2.349 71.182 68.868 -0.058 0.000 1.005 124 T HN -0.293 nan 8.240 nan 0.000 0.442 125 V N 1.572 121.371 119.914 -0.191 0.000 2.971 125 V HA 0.940 5.069 4.120 0.015 0.000 0.309 125 V C -0.729 175.268 176.094 -0.161 0.000 1.130 125 V CA -1.001 61.222 62.300 -0.129 0.000 0.964 125 V CB 2.198 33.971 31.823 -0.083 0.000 1.029 125 V HN 1.097 nan 8.190 nan 0.000 0.427 126 A N 1.777 124.546 122.820 -0.086 0.000 2.401 126 A HA 0.849 5.178 4.320 0.015 0.000 0.310 126 A C -1.476 176.089 177.584 -0.032 0.000 1.075 126 A CA -0.433 51.563 52.037 -0.069 0.000 0.746 126 A CB 1.699 20.676 19.000 -0.039 0.000 1.277 126 A HN 0.833 nan 8.150 nan 0.000 0.425 127 D N 1.998 122.391 120.400 -0.011 0.000 2.473 127 D HA 0.457 5.106 4.640 0.015 0.000 0.253 127 D C -1.079 175.234 176.300 0.020 0.000 1.233 127 D CA -0.110 53.900 54.000 0.016 0.000 0.908 127 D CB 0.538 41.383 40.800 0.075 0.000 1.170 127 D HN 0.379 nan 8.370 nan 0.000 0.558 128 I N 3.073 123.642 120.570 -0.002 0.000 2.312 128 I HA 0.468 4.647 4.170 0.015 0.000 0.291 128 I C 1.179 177.260 176.117 -0.060 0.000 1.031 128 I CA -0.283 61.027 61.300 0.016 0.000 1.293 128 I CB 1.425 39.472 38.000 0.079 0.000 1.403 128 I HN 0.729 nan 8.210 nan 0.000 0.484 129 G N 3.472 112.242 108.800 -0.050 0.000 2.452 129 G HA2 -0.244 3.725 3.960 0.015 0.000 0.275 129 G HA3 -0.244 3.725 3.960 0.015 0.000 0.275 129 G C 0.578 175.425 174.900 -0.089 0.000 1.131 129 G CA 0.273 45.304 45.100 -0.115 0.000 1.031 129 G HN 0.689 nan 8.290 nan 0.000 0.511 130 T N -0.556 113.999 114.554 0.001 0.000 2.759 130 T HA 0.279 4.638 4.350 0.015 0.000 0.269 130 T C 2.540 177.240 174.700 0.001 0.000 1.042 130 T CA 2.986 65.116 62.100 0.050 0.000 1.140 130 T CB -0.557 68.426 68.868 0.193 0.000 0.864 130 T HN 2.522 nan 8.240 nan 0.000 0.455 131 G N 0.352 109.155 108.800 0.005 0.000 2.556 131 G HA2 -0.364 3.606 3.960 0.015 0.000 0.283 131 G HA3 -0.364 3.606 3.960 0.015 0.000 0.283 131 G C 1.155 176.076 174.900 0.036 0.000 1.177 131 G CA 1.219 46.329 45.100 0.017 0.000 0.978 131 G HN 1.082 nan 8.290 nan 0.000 0.554 132 S N 0.728 116.421 115.700 -0.011 0.000 2.493 132 S HA 0.283 4.762 4.470 0.015 0.000 0.243 132 S C 2.433 177.060 174.600 0.045 0.000 0.991 132 S CA 1.606 59.809 58.200 0.005 0.000 0.957 132 S CB -0.179 62.974 63.200 -0.079 0.000 0.756 132 S HN 2.832 nan 8.310 nan 0.000 0.521 133 G N 0.449 109.240 108.800 -0.015 0.000 2.176 133 G HA2 -0.173 3.796 3.960 0.015 0.000 0.232 133 G HA3 -0.173 3.796 3.960 0.015 0.000 0.232 133 G C 0.966 175.741 174.900 -0.209 0.000 0.986 133 G CA 0.240 45.346 45.100 0.009 0.000 0.643 133 G HN 1.062 nan 8.290 nan 0.000 0.522 134 A N 0.043 122.514 122.820 -0.581 0.000 1.927 134 A HA 0.045 4.374 4.320 0.015 0.000 0.220 134 A C 2.334 179.601 177.584 -0.529 0.000 1.185 134 A CA 2.159 53.475 52.037 -1.201 0.000 0.639 134 A CB -0.332 17.733 19.000 -1.558 0.000 0.820 134 A HN 0.881 nan 8.150 nan 0.000 0.451 135 I N -1.257 119.147 120.570 -0.277 0.000 2.296 135 I HA -0.029 4.150 4.170 0.015 0.000 0.242 135 I C 2.756 178.902 176.117 0.048 0.000 1.087 135 I CA 0.861 62.149 61.300 -0.019 0.000 1.393 135 I CB -0.731 37.257 38.000 -0.021 0.000 1.093 135 I HN 0.354 nan 8.210 nan 0.000 0.421 136 G N 0.828 109.671 108.800 0.071 0.000 2.459 136 G HA2 -0.199 3.770 3.960 0.015 0.000 0.217 136 G HA3 -0.199 3.770 3.960 0.015 0.000 0.217 136 G C 1.718 176.595 174.900 -0.039 0.000 1.183 136 G CA 1.094 46.310 45.100 0.193 0.000 0.776 136 G HN 0.208 nan 8.290 nan 0.000 0.552 137 V N 1.115 120.794 119.914 -0.391 0.000 2.287 137 V HA -0.214 3.916 4.120 0.015 0.000 0.248 137 V C 3.147 179.140 176.094 -0.169 0.000 1.053 137 V CA 2.331 64.368 62.300 -0.439 0.000 1.027 137 V CB -0.732 30.962 31.823 -0.216 0.000 0.646 137 V HN 0.373 nan 8.190 nan 0.000 0.447 138 S N -0.314 115.409 115.700 0.038 0.000 2.368 138 S HA -0.170 4.309 4.470 0.015 0.000 0.225 138 S C 2.005 176.639 174.600 0.057 0.000 1.030 138 S CA 1.533 59.782 58.200 0.081 0.000 0.999 138 S CB -0.264 63.156 63.200 0.367 0.000 0.844 138 S HN 0.374 nan 8.310 nan 0.000 0.459 139 V N 1.834 121.797 119.914 0.080 0.000 2.358 139 V HA -0.171 3.958 4.120 0.015 0.000 0.246 139 V C 2.598 178.701 176.094 0.015 0.000 1.047 139 V CA 1.656 64.004 62.300 0.080 0.000 1.035 139 V CB -1.088 30.773 31.823 0.063 0.000 0.658 139 V HN 0.543 nan 8.190 nan 0.000 0.452 140 A N -0.275 122.527 122.820 -0.030 0.000 1.972 140 A HA -0.227 4.102 4.320 0.015 0.000 0.219 140 A C 2.195 179.693 177.584 -0.143 0.000 1.169 140 A CA 2.136 54.138 52.037 -0.057 0.000 0.635 140 A CB -0.381 18.604 19.000 -0.026 0.000 0.810 140 A HN 0.461 nan 8.150 nan 0.000 0.446 141 K N -1.093 119.126 120.400 -0.301 0.000 2.116 141 K HA 0.059 4.388 4.320 0.015 0.000 0.203 141 K C 0.388 176.709 176.600 -0.464 0.000 1.052 141 K CA 1.082 57.062 56.287 -0.513 0.000 0.952 141 K CB -0.302 31.633 32.500 -0.941 0.000 0.729 141 K HN 0.349 nan 8.250 nan 0.000 0.446 142 F N 0.395 120.321 119.950 -0.040 0.000 2.639 142 F HA 0.348 4.884 4.527 0.015 0.000 0.300 142 F C 0.361 176.144 175.800 -0.029 0.000 1.109 142 F CA -0.251 57.727 58.000 -0.038 0.000 1.335 142 F CB -0.037 38.936 39.000 -0.044 0.000 1.014 142 F HN -0.006 nan 8.300 nan 0.000 0.537 143 S N -2.236 113.513 115.700 0.081 0.000 2.727 143 S HA 0.289 4.768 4.470 0.015 0.000 0.278 143 S C -0.100 174.509 174.600 0.016 0.000 1.186 143 S CA -0.786 57.445 58.200 0.051 0.000 0.836 143 S CB 1.207 64.437 63.200 0.049 0.000 1.186 143 S HN -0.087 nan 8.310 nan 0.000 0.499 144 D N 1.082 121.490 120.400 0.013 0.000 2.349 144 D HA 0.332 4.981 4.640 0.015 0.000 0.224 144 D C 0.968 177.267 176.300 -0.003 0.000 1.029 144 D CA 0.613 54.616 54.000 0.005 0.000 0.879 144 D CB 0.106 40.912 40.800 0.010 0.000 0.906 144 D HN 0.743 nan 8.370 nan 0.000 0.528 145 A N 1.156 123.971 122.820 -0.008 0.000 2.366 145 A HA 0.410 4.740 4.320 0.015 0.000 0.249 145 A C 0.579 178.135 177.584 -0.047 0.000 1.084 145 A CA -0.384 51.637 52.037 -0.028 0.000 0.794 145 A CB 0.266 19.250 19.000 -0.028 0.000 1.034 145 A HN 0.275 nan 8.150 nan 0.000 0.491 146 I N -0.701 119.813 120.570 -0.095 0.000 2.525 146 I HA 0.753 4.932 4.170 0.015 0.000 0.301 146 I C -1.048 174.882 176.117 -0.312 0.000 0.992 146 I CA -0.811 60.405 61.300 -0.141 0.000 1.162 146 I CB 1.685 39.629 38.000 -0.093 0.000 1.332 146 I HN 0.239 nan 8.210 nan 0.000 0.458 147 V N 5.372 125.121 119.914 -0.275 0.000 2.540 147 V HA 0.470 4.599 4.120 0.015 0.000 0.302 147 V C -0.802 175.042 176.094 -0.417 0.000 1.035 147 V CA -0.345 61.783 62.300 -0.286 0.000 0.873 147 V CB 1.582 33.453 31.823 0.080 0.000 0.992 147 V HN 0.519 nan 8.190 nan 0.000 0.428 148 F N 2.825 122.613 119.950 -0.270 0.000 2.444 148 F HA 0.855 5.391 4.527 0.015 0.000 0.342 148 F C 0.445 175.942 175.800 -0.505 0.000 1.121 148 F CA -0.904 56.716 58.000 -0.634 0.000 0.997 148 F CB 1.816 39.995 39.000 -1.368 0.000 1.130 148 F HN 0.585 nan 8.300 nan 0.000 0.454 149 A N 1.632 124.380 122.820 -0.120 0.000 2.435 149 A HA 0.888 5.218 4.320 0.015 0.000 0.304 149 A C -0.501 177.217 177.584 0.223 0.000 1.064 149 A CA -0.603 51.439 52.037 0.007 0.000 0.727 149 A CB 1.520 20.461 19.000 -0.098 0.000 1.284 149 A HN 0.756 nan 8.150 nan 0.000 0.415 150 T N -1.351 113.313 114.554 0.184 0.000 2.901 150 T HA 0.822 5.181 4.350 0.015 0.000 0.293 150 T C -1.471 173.287 174.700 0.096 0.000 1.084 150 T CA -0.602 61.611 62.100 0.187 0.000 1.008 150 T CB 2.255 71.252 68.868 0.215 0.000 1.170 150 T HN 0.618 nan 8.240 nan 0.000 0.509 151 D N 0.456 120.900 120.400 0.073 0.000 2.812 151 D HA 0.135 4.785 4.640 0.015 0.000 0.210 151 D C 1.445 177.760 176.300 0.026 0.000 1.260 151 D CA -0.423 53.595 54.000 0.029 0.000 0.817 151 D CB 2.494 43.315 40.800 0.034 0.000 1.694 151 D HN 0.565 nan 8.370 nan 0.000 0.530 152 V N 1.492 121.408 119.914 0.003 0.000 2.546 152 V HA -0.075 4.054 4.120 0.015 0.000 0.254 152 V C 1.035 177.140 176.094 0.017 0.000 1.076 152 V CA 1.506 63.812 62.300 0.011 0.000 1.087 152 V CB -0.504 31.319 31.823 -0.000 0.000 0.674 152 V HN 0.353 nan 8.190 nan 0.000 0.470 153 S N 0.239 115.949 115.700 0.017 0.000 2.480 153 S HA 0.418 4.897 4.470 0.015 0.000 0.286 153 S C 1.357 175.977 174.600 0.034 0.000 1.180 153 S CA 0.090 58.305 58.200 0.024 0.000 1.075 153 S CB 1.426 64.640 63.200 0.025 0.000 0.996 153 S HN 0.822 nan 8.310 nan 0.000 0.487 154 S N 4.005 119.724 115.700 0.032 0.000 2.406 154 S HA -0.080 4.400 4.470 0.015 0.000 0.228 154 S C 1.984 176.610 174.600 0.042 0.000 1.020 154 S CA 1.153 59.374 58.200 0.035 0.000 0.965 154 S CB -0.316 62.901 63.200 0.028 0.000 0.798 154 S HN 0.574 nan 8.310 nan 0.000 0.488 155 K N 1.061 121.485 120.400 0.041 0.000 2.057 155 K HA 0.227 4.556 4.320 0.015 0.000 0.206 155 K C 2.579 179.216 176.600 0.062 0.000 1.050 155 K CA 1.164 57.479 56.287 0.046 0.000 0.935 155 K CB -1.422 31.101 32.500 0.040 0.000 0.715 155 K HN 0.669 nan 8.250 nan 0.000 0.439 156 A N 0.449 123.307 122.820 0.063 0.000 1.903 156 A HA -0.167 4.162 4.320 0.015 0.000 0.219 156 A C 2.354 179.996 177.584 0.097 0.000 1.191 156 A CA 2.437 54.520 52.037 0.077 0.000 0.638 156 A CB -0.900 18.137 19.000 0.062 0.000 0.823 156 A HN 0.356 nan 8.150 nan 0.000 0.451 157 V N -0.514 119.452 119.914 0.088 0.000 2.548 157 V HA -0.203 3.926 4.120 0.015 0.000 0.249 157 V C 2.304 178.462 176.094 0.108 0.000 1.055 157 V CA 1.988 64.351 62.300 0.104 0.000 1.065 157 V CB -0.866 31.005 31.823 0.081 0.000 0.681 157 V HN 0.595 nan 8.190 nan 0.000 0.462 158 E N -0.098 120.152 120.200 0.085 0.000 2.072 158 E HA -0.157 4.202 4.350 0.015 0.000 0.190 158 E C 2.196 178.848 176.600 0.087 0.000 0.982 158 E CA 1.210 57.656 56.400 0.076 0.000 0.803 158 E CB -0.116 29.618 29.700 0.057 0.000 0.755 158 E HN 0.480 nan 8.360 nan 0.000 0.453 159 I N 1.062 121.687 120.570 0.092 0.000 2.202 159 I HA -0.244 3.935 4.170 0.015 0.000 0.242 159 I C 2.309 178.502 176.117 0.127 0.000 1.091 159 I CA 1.210 62.569 61.300 0.098 0.000 1.368 159 I CB -0.335 37.724 38.000 0.099 0.000 1.058 159 I HN 0.029 nan 8.210 nan 0.000 0.410 160 A N 0.090 123.009 122.820 0.165 0.000 1.908 160 A HA -0.233 4.097 4.320 0.015 0.000 0.218 160 A C 2.448 180.192 177.584 0.268 0.000 1.181 160 A CA 1.659 53.840 52.037 0.239 0.000 0.627 160 A CB -0.613 18.593 19.000 0.343 0.000 0.818 160 A HN 0.323 nan 8.150 nan 0.000 0.445 161 R N -0.638 120.003 120.500 0.234 0.000 2.096 161 R HA -0.138 4.211 4.340 0.015 0.000 0.235 161 R C 2.639 179.006 176.300 0.112 0.000 1.127 161 R CA 1.870 58.088 56.100 0.196 0.000 0.968 161 R CB -0.354 30.030 30.300 0.140 0.000 0.861 161 R HN 0.583 nan 8.270 nan 0.000 0.440 162 K N 1.170 121.617 120.400 0.078 0.000 2.025 162 K HA -0.101 4.229 4.320 0.015 0.000 0.207 162 K C 1.635 178.223 176.600 -0.020 0.000 1.049 162 K CA 1.505 57.806 56.287 0.023 0.000 0.933 162 K CB -0.868 31.644 32.500 0.020 0.000 0.714 162 K HN 0.192 nan 8.250 nan 0.000 0.438 163 N N 0.494 119.198 118.700 0.008 0.000 2.120 163 N HA -0.089 4.660 4.740 0.015 0.000 0.188 163 N C 2.179 177.642 175.510 -0.078 0.000 1.024 163 N CA 1.601 54.623 53.050 -0.046 0.000 0.852 163 N CB -0.299 38.243 38.487 0.091 0.000 1.003 163 N HN 0.518 nan 8.380 nan 0.000 0.424 164 A N 1.254 124.035 122.820 -0.065 0.000 1.877 164 A HA -0.179 4.150 4.320 0.015 0.000 0.216 164 A C 2.202 179.750 177.584 -0.060 0.000 1.186 164 A CA 1.748 53.722 52.037 -0.105 0.000 0.620 164 A CB -0.597 18.407 19.000 0.008 0.000 0.822 164 A HN 0.269 nan 8.150 nan 0.000 0.443 165 E N 0.365 120.544 120.200 -0.035 0.000 2.118 165 E HA -0.214 4.146 4.350 0.015 0.000 0.195 165 E C 2.034 178.564 176.600 -0.117 0.000 0.992 165 E CA 1.600 57.968 56.400 -0.053 0.000 0.804 165 E CB -0.327 29.356 29.700 -0.028 0.000 0.741 165 E HN 0.594 nan 8.360 nan 0.000 0.458 166 R N -0.983 119.400 120.500 -0.194 0.000 2.339 166 R HA -0.082 4.267 4.340 0.015 0.000 0.199 166 R C 0.511 176.472 176.300 -0.566 0.000 1.018 166 R CA 0.970 56.855 56.100 -0.358 0.000 1.036 166 R CB -0.052 29.993 30.300 -0.425 0.000 0.899 166 R HN 0.268 nan 8.270 nan 0.000 0.473 167 H N -1.407 117.548 119.070 -0.192 0.000 2.885 167 H HA 0.192 4.757 4.556 0.015 0.000 0.254 167 H C 0.608 175.829 175.328 -0.177 0.000 1.185 167 H CA 0.403 56.321 56.048 -0.218 0.000 1.029 167 H CB 1.436 31.008 29.762 -0.317 0.000 1.743 167 H HN 0.415 nan 8.280 nan 0.000 0.632 168 G N 1.777 110.542 108.800 -0.058 0.000 2.179 168 G HA2 -0.313 3.656 3.960 0.015 0.000 0.257 168 G HA3 -0.313 3.656 3.960 0.015 0.000 0.257 168 G C 0.927 175.792 174.900 -0.059 0.000 1.010 168 G CA 0.805 45.872 45.100 -0.055 0.000 0.736 168 G HN 0.478 nan 8.290 nan 0.000 0.513 169 V N -3.426 116.448 119.914 -0.066 0.000 3.176 169 V HA 0.552 4.681 4.120 0.015 0.000 0.332 169 V C 1.813 177.870 176.094 -0.063 0.000 1.414 169 V CA 1.384 63.640 62.300 -0.074 0.000 1.133 169 V CB 0.487 32.245 31.823 -0.108 0.000 1.088 169 V HN 0.169 nan 8.190 nan 0.000 0.473 170 S N 2.541 118.208 115.700 -0.055 0.000 2.400 170 S HA -0.192 4.287 4.470 0.015 0.000 0.232 170 S C 1.768 176.250 174.600 -0.196 0.000 1.025 170 S CA 2.086 60.242 58.200 -0.073 0.000 0.993 170 S CB -0.373 62.810 63.200 -0.028 0.000 0.808 170 S HN 0.978 nan 8.310 nan 0.000 0.478 171 D N 0.362 120.688 120.400 -0.124 0.000 2.310 171 D HA -0.133 4.517 4.640 0.015 0.000 0.212 171 D C 1.337 177.530 176.300 -0.179 0.000 0.965 171 D CA 0.784 54.727 54.000 -0.095 0.000 0.879 171 D CB -0.099 40.696 40.800 -0.008 0.000 0.921 171 D HN 0.335 nan 8.370 nan 0.000 0.510 172 R N -1.474 118.873 120.500 -0.256 0.000 2.549 172 R HA 0.195 4.545 4.340 0.015 0.000 0.344 172 R C -0.784 175.366 176.300 -0.250 0.000 0.979 172 R CA -0.398 55.582 56.100 -0.200 0.000 1.140 172 R CB 0.846 31.115 30.300 -0.051 0.000 1.377 172 R HN 0.049 nan 8.270 nan 0.000 0.541 173 F N 1.086 120.685 119.950 -0.585 0.000 2.577 173 F HA 0.458 4.994 4.527 0.014 0.000 0.344 173 F C -1.511 174.049 175.800 -0.400 0.000 1.145 173 F CA -1.148 56.645 58.000 -0.346 0.000 0.996 173 F CB 0.728 39.626 39.000 -0.171 0.000 1.248 173 F HN -0.240 nan 8.300 nan 0.000 0.447 174 F N 6.018 125.762 119.950 -0.344 0.000 2.444 174 F HA 0.673 5.209 4.527 0.015 0.000 0.342 174 F C -0.454 175.239 175.800 -0.178 0.000 1.121 174 F CA -1.234 56.705 58.000 -0.102 0.000 0.997 174 F CB 1.761 40.922 39.000 0.269 0.000 1.130 174 F HN 0.268 nan 8.300 nan 0.000 0.454 175 V N 4.929 124.877 119.914 0.058 0.000 2.735 175 V HA 0.717 4.846 4.120 0.015 0.000 0.310 175 V C -0.888 175.303 176.094 0.161 0.000 1.061 175 V CA -0.599 61.752 62.300 0.085 0.000 0.913 175 V CB 2.083 33.893 31.823 -0.023 0.000 1.005 175 V HN 0.843 nan 8.190 nan 0.000 0.428 176 R N 3.660 124.259 120.500 0.164 0.000 2.771 176 R HA 0.491 4.840 4.340 0.015 0.000 0.274 176 R C -1.317 175.006 176.300 0.038 0.000 0.987 176 R CA -0.987 55.121 56.100 0.013 0.000 0.908 176 R CB 2.449 32.603 30.300 -0.243 0.000 1.213 176 R HN 0.688 nan 8.270 nan 0.000 0.468 177 K N 0.887 121.292 120.400 0.008 0.000 2.276 177 K HA 0.536 4.865 4.320 0.015 0.000 0.283 177 K C -0.312 176.297 176.600 0.016 0.000 1.044 177 K CA 0.101 56.402 56.287 0.023 0.000 0.944 177 K CB 0.983 33.493 32.500 0.017 0.000 1.012 177 K HN 0.789 nan 8.250 nan 0.000 0.472 178 G N 2.424 111.249 108.800 0.041 0.000 2.341 178 G HA2 0.048 4.017 3.960 0.015 0.000 0.293 178 G HA3 0.048 4.017 3.960 0.015 0.000 0.293 178 G C -1.843 173.103 174.900 0.077 0.000 1.298 178 G CA -0.899 44.234 45.100 0.056 0.000 0.868 178 G HN 0.676 nan 8.290 nan 0.000 0.540 179 E N -0.524 119.747 120.200 0.119 0.000 2.202 179 E HA 0.762 5.121 4.350 0.015 0.000 0.272 179 E C 0.296 177.066 176.600 0.283 0.000 0.951 179 E CA -0.770 55.700 56.400 0.117 0.000 0.813 179 E CB 1.659 31.466 29.700 0.180 0.000 1.151 179 E HN 0.688 nan 8.360 nan 0.000 0.398 180 F N 0.332 120.390 119.950 0.181 0.000 2.958 180 F HA -0.388 4.149 4.527 0.016 0.000 0.240 180 F C 0.870 176.770 175.800 0.167 0.000 1.487 180 F CA 1.525 59.629 58.000 0.172 0.000 1.873 180 F CB -0.879 38.276 39.000 0.257 0.000 0.531 180 F HN 0.497 nan 8.300 nan 0.000 0.277 181 L N 0.359 121.824 121.223 0.403 0.000 3.141 181 L HA 0.253 4.602 4.340 0.015 0.000 0.267 181 L C 1.133 178.227 176.870 0.374 0.000 1.281 181 L CA -0.232 54.826 54.840 0.363 0.000 1.037 181 L CB 0.300 42.528 42.059 0.282 0.000 1.407 181 L HN 0.312 nan 8.230 nan 0.000 0.566 182 E N 1.071 121.464 120.200 0.321 0.000 2.110 182 E HA -0.107 4.253 4.350 0.015 0.000 0.193 182 E C -0.588 176.061 176.600 0.083 0.000 0.988 182 E CA 1.115 57.624 56.400 0.182 0.000 0.804 182 E CB -0.918 28.868 29.700 0.144 0.000 0.745 182 E HN 0.390 nan 8.360 nan 0.000 0.458 183 P HA 0.008 nan 4.420 nan 0.000 0.245 183 P C -0.086 176.962 177.300 -0.420 0.000 1.212 183 P CA 0.603 63.587 63.100 -0.193 0.000 0.774 183 P CB -0.118 31.424 31.700 -0.263 0.000 0.999 184 F N -0.648 119.295 119.950 -0.012 0.000 2.818 184 F HA 0.332 4.868 4.527 0.015 0.000 0.369 184 F C 1.455 177.256 175.800 0.001 0.000 1.327 184 F CA -0.447 57.502 58.000 -0.086 0.000 1.211 184 F CB 0.369 39.278 39.000 -0.152 0.000 1.036 184 F HN -0.298 nan 8.300 nan 0.000 0.510 185 K N 0.616 121.094 120.400 0.131 0.000 2.147 185 K HA -0.197 4.132 4.320 0.015 0.000 0.205 185 K C 1.702 178.371 176.600 0.116 0.000 1.049 185 K CA 1.857 58.218 56.287 0.124 0.000 0.936 185 K CB -0.063 32.456 32.500 0.031 0.000 0.722 185 K HN 0.546 nan 8.250 nan 0.000 0.446 186 E N 0.977 121.208 120.200 0.051 0.000 2.160 186 E HA -0.180 4.179 4.350 0.015 0.000 0.195 186 E C 1.188 177.811 176.600 0.039 0.000 0.991 186 E CA 1.075 57.488 56.400 0.020 0.000 0.810 186 E CB 0.028 29.705 29.700 -0.039 0.000 0.742 186 E HN 0.030 nan 8.360 nan 0.000 0.466 187 K N -0.336 120.097 120.400 0.056 0.000 2.374 187 K HA 0.134 4.464 4.320 0.015 0.000 0.202 187 K C 1.026 177.687 176.600 0.102 0.000 1.040 187 K CA -0.216 56.076 56.287 0.008 0.000 1.085 187 K CB 0.024 32.352 32.500 -0.287 0.000 0.873 187 K HN 0.134 nan 8.250 nan 0.000 0.539 188 F N 2.489 122.466 119.950 0.045 0.000 2.134 188 F HA -0.208 4.328 4.527 0.015 0.000 0.299 188 F C 2.047 177.883 175.800 0.060 0.000 1.097 188 F CA 1.494 59.535 58.000 0.068 0.000 1.264 188 F CB -0.074 38.982 39.000 0.093 0.000 1.001 188 F HN 0.061 nan 8.300 nan 0.000 0.479 189 A N 0.029 122.948 122.820 0.165 0.000 1.873 189 A HA -0.303 4.026 4.320 0.015 0.000 0.218 189 A C 2.334 179.896 177.584 -0.036 0.000 1.193 189 A CA 2.730 54.810 52.037 0.072 0.000 0.629 189 A CB -1.591 17.467 19.000 0.096 0.000 0.826 189 A HN 0.525 nan 8.150 nan 0.000 0.447 190 S N -0.849 114.851 115.700 -0.001 0.000 2.561 190 S HA 0.163 4.642 4.470 0.015 0.000 0.225 190 S C 0.605 175.192 174.600 -0.021 0.000 0.977 190 S CA -0.036 58.169 58.200 0.008 0.000 0.926 190 S CB -0.671 62.568 63.200 0.065 0.000 0.769 190 S HN 0.377 nan 8.310 nan 0.000 0.533 191 I N 2.877 123.390 120.570 -0.094 0.000 2.517 191 I HA 0.134 4.313 4.170 0.015 0.000 0.285 191 I C 0.676 176.702 176.117 -0.151 0.000 1.106 191 I CA -0.024 61.208 61.300 -0.113 0.000 1.402 191 I CB 0.536 38.430 38.000 -0.178 0.000 1.399 191 I HN 0.339 nan 8.210 nan 0.000 0.535 195 L N 4.283 125.479 121.223 -0.045 0.000 2.354 195 L HA 0.885 5.234 4.340 0.015 0.000 0.269 195 L C -0.299 176.532 176.870 -0.065 0.000 1.005 195 L CA -0.722 54.092 54.840 -0.044 0.000 0.819 195 L CB 2.097 44.143 42.059 -0.021 0.000 1.311 195 L HN 0.605 nan 8.230 nan 0.000 0.423 196 S N 1.410 117.068 115.700 -0.070 0.000 2.542 196 S HA 0.362 4.841 4.470 0.015 0.000 0.276 196 S C -1.635 172.910 174.600 -0.090 0.000 1.148 196 S CA -0.685 57.443 58.200 -0.121 0.000 0.886 196 S CB 1.663 64.749 63.200 -0.190 0.000 1.109 196 S HN 0.660 nan 8.310 nan 0.000 0.458 197 N N 3.966 122.583 118.700 -0.138 0.000 2.707 197 N HA 0.555 5.305 4.740 0.015 0.000 0.235 197 N C -2.600 172.701 175.510 -0.349 0.000 1.028 197 N CA -1.635 51.348 53.050 -0.110 0.000 0.906 197 N CB 1.209 39.659 38.487 -0.061 0.000 1.131 197 N HN 0.383 nan 8.380 nan 0.000 0.509 198 P HA 0.485 nan 4.420 nan 0.000 0.287 198 P C -2.901 174.011 177.300 -0.647 0.000 1.296 198 P CA -1.732 60.873 63.100 -0.824 0.000 0.811 198 P CB -0.039 30.710 31.700 -1.586 0.000 1.211 199 P HA 0.078 nan 4.420 nan 0.000 0.274 199 P C -0.612 176.595 177.300 -0.154 0.000 1.291 199 P CA 0.165 62.992 63.100 -0.454 0.000 0.815 199 P CB -0.543 30.974 31.700 -0.305 0.000 0.897 200 Y N 1.367 121.661 120.300 -0.011 0.000 2.584 200 Y HA 0.411 4.971 4.550 0.018 0.000 0.254 200 Y C -0.011 175.962 175.900 0.121 0.000 1.177 200 Y CA -1.299 56.895 58.100 0.158 0.000 1.216 200 Y CB -0.474 38.121 38.460 0.224 0.000 1.172 200 Y HN -0.114 nan 8.280 nan 0.000 0.529 201 V N 2.040 122.040 119.914 0.142 0.000 2.567 201 V HA 0.207 4.336 4.120 0.015 0.000 0.289 201 V C 0.285 176.612 176.094 0.388 0.000 1.049 201 V CA -1.381 61.052 62.300 0.222 0.000 0.969 201 V CB 1.549 33.395 31.823 0.038 0.000 0.995 201 V HN 0.190 nan 8.190 nan 0.000 0.471 202 K N 2.076 122.669 120.400 0.322 0.000 2.382 202 K HA 0.138 4.467 4.320 0.015 0.000 0.275 202 K C 1.211 177.906 176.600 0.159 0.000 1.009 202 K CA -0.086 56.340 56.287 0.231 0.000 0.970 202 K CB 0.477 33.060 32.500 0.138 0.000 0.934 202 K HN 0.688 nan 8.250 nan 0.000 0.479 203 S N 0.740 116.410 115.700 -0.050 0.000 2.419 203 S HA -0.128 4.351 4.470 0.015 0.000 0.235 203 S C 0.949 175.342 174.600 -0.345 0.000 1.019 203 S CA 1.223 59.193 58.200 -0.384 0.000 0.982 203 S CB -0.108 62.972 63.200 -0.200 0.000 0.789 203 S HN 0.769 nan 8.310 nan 0.000 0.490 213 F N 0.213 120.194 119.950 0.053 0.000 2.678 213 F HA 0.439 4.975 4.527 0.015 0.000 0.291 213 F C 0.859 176.709 175.800 0.084 0.000 1.123 213 F CA 0.137 58.166 58.000 0.049 0.000 1.395 213 F CB 0.180 39.194 39.000 0.023 0.000 1.121 213 F HN 0.511 nan 8.300 nan 0.000 0.592 214 E N 0.378 120.635 120.200 0.095 0.000 2.235 214 E HA 0.343 4.702 4.350 0.015 0.000 0.265 214 E C -2.800 173.853 176.600 0.088 0.000 0.940 214 E CA -2.344 54.140 56.400 0.139 0.000 0.819 214 E CB 1.240 31.016 29.700 0.126 0.000 1.206 214 E HN -0.002 nan 8.360 nan 0.000 0.409 215 P HA -0.102 nan 4.420 nan 0.000 0.253 215 P C -2.044 175.269 177.300 0.020 0.000 1.159 215 P CA -0.475 62.658 63.100 0.054 0.000 0.779 215 P CB -0.196 31.537 31.700 0.054 0.000 0.745 216 P HA -0.265 nan 4.420 nan 0.000 0.219 216 P C 1.274 178.611 177.300 0.062 0.000 1.158 216 P CA 1.748 64.920 63.100 0.120 0.000 0.895 216 P CB -0.145 31.674 31.700 0.198 0.000 0.792 217 E N -0.215 120.006 120.200 0.035 0.000 2.130 217 E HA -0.181 4.178 4.350 0.015 0.000 0.196 217 E C 2.039 178.571 176.600 -0.113 0.000 0.998 217 E CA 1.377 57.773 56.400 -0.006 0.000 0.806 217 E CB -0.871 28.824 29.700 -0.009 0.000 0.738 217 E HN 0.227 nan 8.360 nan 0.000 0.459 218 A N 1.097 123.818 122.820 -0.165 0.000 2.014 218 A HA -0.016 4.314 4.320 0.015 0.000 0.218 218 A C 2.138 179.427 177.584 -0.492 0.000 1.163 218 A CA 0.781 52.617 52.037 -0.335 0.000 0.652 218 A CB -0.258 18.592 19.000 -0.250 0.000 0.808 218 A HN 0.147 nan 8.150 nan 0.000 0.449 219 L N -2.345 118.607 121.223 -0.451 0.000 2.265 219 L HA 0.238 4.587 4.340 0.015 0.000 0.195 219 L C 0.214 176.753 176.870 -0.551 0.000 1.083 219 L CA -0.015 54.431 54.840 -0.657 0.000 0.798 219 L CB -0.496 40.962 42.059 -1.001 0.000 0.989 219 L HN 0.229 nan 8.230 nan 0.000 0.472 220 F N 0.222 120.130 119.950 -0.070 0.000 2.375 220 F HA 0.487 5.021 4.527 0.012 0.000 0.333 220 F C 0.971 176.787 175.800 0.027 0.000 1.104 220 F CA -0.903 57.092 58.000 -0.008 0.000 1.149 220 F CB 0.867 39.877 39.000 0.017 0.000 1.190 220 F HN -0.159 nan 8.300 nan 0.000 0.533 221 G N 1.100 110.079 108.800 0.297 0.000 4.959 221 G HA2 0.501 4.470 3.960 0.015 0.000 0.297 221 G HA3 0.501 4.470 3.960 0.015 0.000 0.297 221 G C 0.229 175.273 174.900 0.239 0.000 1.351 221 G CA -0.087 45.174 45.100 0.268 0.000 1.016 221 G HN 1.113 nan 8.290 nan 0.000 0.592 222 G N 0.490 109.407 108.800 0.195 0.000 2.855 222 G HA2 -0.233 3.737 3.960 0.015 0.000 0.352 222 G HA3 -0.233 3.737 3.960 0.015 0.000 0.352 222 G C 0.631 175.593 174.900 0.102 0.000 1.415 222 G CA -0.150 45.026 45.100 0.126 0.000 0.871 222 G HN 0.296 nan 8.290 nan 0.000 0.543 223 E N -0.515 119.721 120.200 0.061 0.000 2.396 223 E HA -0.126 4.233 4.350 0.015 0.000 0.200 223 E C 1.553 178.196 176.600 0.071 0.000 1.023 223 E CA 1.483 57.910 56.400 0.044 0.000 0.857 223 E CB 0.081 29.797 29.700 0.027 0.000 0.775 223 E HN 0.517 nan 8.360 nan 0.000 0.525 224 D N -1.655 118.805 120.400 0.101 0.000 2.394 224 D HA 0.059 4.708 4.640 0.015 0.000 0.226 224 D C 1.215 177.601 176.300 0.145 0.000 0.990 224 D CA 1.107 55.172 54.000 0.108 0.000 0.902 224 D CB 0.611 41.477 40.800 0.109 0.000 1.038 224 D HN 0.181 nan 8.370 nan 0.000 0.499 225 G N 0.132 109.050 108.800 0.196 0.000 2.175 225 G HA2 -0.233 3.736 3.960 0.015 0.000 0.244 225 G HA3 -0.233 3.736 3.960 0.015 0.000 0.244 225 G C 0.855 175.959 174.900 0.339 0.000 0.982 225 G CA 0.466 45.723 45.100 0.262 0.000 0.641 225 G HN 0.356 nan 8.290 nan 0.000 0.527 226 L N 0.260 121.666 121.223 0.305 0.000 2.693 226 L HA 0.224 4.573 4.340 0.015 0.000 0.235 226 L C 1.991 179.143 176.870 0.470 0.000 1.127 226 L CA 0.241 55.320 54.840 0.398 0.000 0.914 226 L CB -0.033 42.154 42.059 0.213 0.000 1.193 226 L HN -0.037 nan 8.230 nan 0.000 0.502 227 D N 1.076 121.695 120.400 0.366 0.000 2.191 227 D HA -0.297 4.352 4.640 0.015 0.000 0.190 227 D C 1.765 178.315 176.300 0.416 0.000 1.007 227 D CA 1.754 55.952 54.000 0.330 0.000 0.865 227 D CB -0.162 40.805 40.800 0.279 0.000 0.929 227 D HN 0.256 nan 8.370 nan 0.000 0.447 228 F N 0.075 120.214 119.950 0.314 0.000 2.075 228 F HA -0.262 4.273 4.527 0.014 0.000 0.297 228 F C 2.150 178.162 175.800 0.354 0.000 1.113 228 F CA 1.449 59.617 58.000 0.281 0.000 1.218 228 F CB -0.545 38.445 39.000 -0.017 0.000 0.984 228 F HN -0.013 nan 8.300 nan 0.000 0.472 229 Y N 0.288 120.883 120.300 0.491 0.000 2.181 229 Y HA -0.134 4.425 4.550 0.014 0.000 0.288 229 Y C 2.617 178.763 175.900 0.410 0.000 1.146 229 Y CA 1.563 59.939 58.100 0.459 0.000 1.164 229 Y CB -0.912 37.875 38.460 0.545 0.000 0.982 229 Y HN -0.050 nan 8.280 nan 0.000 0.515 230 R N 0.277 121.061 120.500 0.473 0.000 2.083 230 R HA -0.186 4.163 4.340 0.015 0.000 0.237 230 R C 2.103 178.503 176.300 0.166 0.000 1.137 230 R CA 1.789 58.072 56.100 0.306 0.000 0.951 230 R CB -0.378 30.056 30.300 0.223 0.000 0.851 230 R HN 0.480 nan 8.270 nan 0.000 0.434 231 E N -0.044 120.207 120.200 0.086 0.000 2.031 231 E HA -0.216 4.143 4.350 0.015 0.000 0.193 231 E C 1.749 178.143 176.600 -0.342 0.000 0.994 231 E CA 1.321 57.628 56.400 -0.155 0.000 0.800 231 E CB -0.203 29.383 29.700 -0.190 0.000 0.752 231 E HN 0.172 nan 8.360 nan 0.000 0.447 232 F N 0.564 120.222 119.950 -0.487 0.000 2.043 232 F HA -0.257 4.279 4.527 0.015 0.000 0.297 232 F C 1.828 177.462 175.800 -0.277 0.000 1.121 232 F CA 1.646 59.331 58.000 -0.525 0.000 1.199 232 F CB -0.313 38.286 39.000 -0.669 0.000 0.968 232 F HN -0.037 nan 8.300 nan 0.000 0.478 233 F N 0.252 120.251 119.950 0.082 0.000 2.558 233 F HA 0.130 4.666 4.527 0.015 0.000 0.298 233 F C 2.489 178.244 175.800 -0.075 0.000 1.119 233 F CA 0.869 58.884 58.000 0.026 0.000 1.451 233 F CB -1.243 37.873 39.000 0.193 0.000 1.091 233 F HN 0.066 nan 8.300 nan 0.000 0.563 234 G N -0.437 108.384 108.800 0.034 0.000 2.395 234 G HA2 -0.159 3.810 3.960 0.015 0.000 0.214 234 G HA3 -0.159 3.810 3.960 0.015 0.000 0.214 234 G C 1.836 176.607 174.900 -0.215 0.000 1.177 234 G CA 0.225 45.288 45.100 -0.062 0.000 0.794 234 G HN 0.209 nan 8.290 nan 0.000 0.532 235 R N -1.131 119.137 120.500 -0.386 0.000 2.075 235 R HA 0.082 4.431 4.340 0.015 0.000 0.226 235 R C -0.088 175.727 176.300 -0.809 0.000 1.114 235 R CA 0.406 56.117 56.100 -0.648 0.000 0.972 235 R CB -0.109 29.654 30.300 -0.895 0.000 0.869 235 R HN 0.356 nan 8.270 nan 0.000 0.437 236 Y N 0.626 120.587 120.300 -0.564 0.000 2.330 236 Y HA 0.165 4.724 4.550 0.014 0.000 0.336 236 Y C -0.387 175.349 175.900 -0.274 0.000 1.036 236 Y CA -1.290 56.482 58.100 -0.547 0.000 1.125 236 Y CB 1.302 39.293 38.460 -0.781 0.000 1.194 236 Y HN -0.033 nan 8.280 nan 0.000 0.469 237 D N 1.722 122.119 120.400 -0.004 0.000 2.325 237 D HA 0.059 4.708 4.640 0.015 0.000 0.251 237 D C 0.680 177.160 176.300 0.299 0.000 1.196 237 D CA -0.018 54.054 54.000 0.120 0.000 0.866 237 D CB 1.060 41.909 40.800 0.083 0.000 1.101 237 D HN 0.710 nan 8.370 nan 0.000 0.476 238 T N -0.199 114.491 114.554 0.227 0.000 3.122 238 T HA 0.126 4.485 4.350 0.015 0.000 0.250 238 T C 0.677 175.456 174.700 0.133 0.000 1.067 238 T CA -0.543 61.688 62.100 0.217 0.000 0.966 238 T CB -0.181 68.854 68.868 0.278 0.000 1.002 238 T HN 0.169 nan 8.240 nan 0.000 0.542 239 S N 1.661 117.431 115.700 0.116 0.000 2.563 239 S HA 0.395 4.874 4.470 0.015 0.000 0.294 239 S C 1.675 176.296 174.600 0.036 0.000 1.279 239 S CA 0.573 58.813 58.200 0.067 0.000 1.069 239 S CB -0.120 63.117 63.200 0.062 0.000 0.828 239 S HN 0.974 nan 8.310 nan 0.000 0.497 240 G N 2.663 111.467 108.800 0.006 0.000 2.184 240 G HA2 -0.256 3.713 3.960 0.015 0.000 0.264 240 G HA3 -0.256 3.713 3.960 0.015 0.000 0.264 240 G C 0.021 174.886 174.900 -0.058 0.000 0.975 240 G CA 0.476 45.559 45.100 -0.029 0.000 0.642 240 G HN 0.605 nan 8.290 nan 0.000 0.536 241 K N -0.635 119.741 120.400 -0.041 0.000 2.245 241 K HA 0.798 5.127 4.320 0.015 0.000 0.234 241 K C -0.233 176.344 176.600 -0.039 0.000 1.021 241 K CA -0.929 55.323 56.287 -0.058 0.000 0.898 241 K CB 1.684 34.152 32.500 -0.054 0.000 1.163 241 K HN 0.140 nan 8.250 nan 0.000 0.459 242 I N 1.346 121.894 120.570 -0.037 0.000 2.433 242 I HA 0.245 4.424 4.170 0.015 0.000 0.292 242 I C -0.810 175.332 176.117 0.042 0.000 1.001 242 I CA -1.013 60.284 61.300 -0.005 0.000 1.119 242 I CB 2.020 40.003 38.000 -0.029 0.000 1.289 242 I HN 0.144 nan 8.210 nan 0.000 0.438 243 V N 6.782 126.750 119.914 0.089 0.000 2.628 243 V HA 0.623 4.752 4.120 0.015 0.000 0.306 243 V C -0.362 175.781 176.094 0.081 0.000 1.045 243 V CA -0.571 61.796 62.300 0.113 0.000 0.905 243 V CB 2.089 34.065 31.823 0.254 0.000 0.997 243 V HN 0.528 nan 8.190 nan 0.000 0.436 247 I N -0.813 119.633 120.570 -0.207 0.000 2.994 247 I HA 0.783 4.962 4.170 0.015 0.000 0.306 247 I C 0.214 175.535 176.117 -1.327 0.000 1.195 247 I CA -1.149 59.767 61.300 -0.641 0.000 1.001 247 I CB 1.942 39.841 38.000 -0.169 0.000 1.244 247 I HN 0.528 nan 8.210 nan 0.000 0.437 248 G N 1.528 109.553 108.800 -1.292 0.000 2.442 248 G HA2 0.276 4.245 3.960 0.015 0.000 0.249 248 G HA3 0.276 4.245 3.960 0.015 0.000 0.249 248 G C 0.454 175.194 174.900 -0.266 0.000 1.263 248 G CA -0.152 44.589 45.100 -0.600 0.000 0.846 248 G HN 0.765 nan 8.290 nan 0.000 0.555 249 E N 1.524 121.643 120.200 -0.135 0.000 2.113 249 E HA -0.258 4.101 4.350 0.015 0.000 0.210 249 E C 2.231 178.804 176.600 -0.046 0.000 1.040 249 E CA 2.322 58.682 56.400 -0.066 0.000 0.847 249 E CB -0.330 29.353 29.700 -0.028 0.000 0.755 249 E HN 0.869 nan 8.360 nan 0.000 0.459 250 D N -0.251 120.124 120.400 -0.042 0.000 2.347 250 D HA -0.094 4.555 4.640 0.015 0.000 0.215 250 D C 1.529 177.781 176.300 -0.079 0.000 0.976 250 D CA 0.650 54.627 54.000 -0.038 0.000 0.884 250 D CB -0.534 40.259 40.800 -0.012 0.000 0.915 250 D HN 0.380 nan 8.370 nan 0.000 0.526 251 Q N 0.258 119.989 119.800 -0.115 0.000 2.403 251 Q HA 0.130 4.479 4.340 0.015 0.000 0.203 251 Q C 1.731 177.593 176.000 -0.231 0.000 0.932 251 Q CA -0.147 55.568 55.803 -0.146 0.000 0.945 251 Q CB 0.503 29.144 28.738 -0.161 0.000 1.045 251 Q HN 0.135 nan 8.270 nan 0.000 0.511 252 V N 1.367 121.089 119.914 -0.320 0.000 2.231 252 V HA -0.305 3.825 4.120 0.015 0.000 0.248 252 V C 2.129 177.859 176.094 -0.608 0.000 1.054 252 V CA 1.977 63.871 62.300 -0.678 0.000 1.015 252 V CB -0.312 31.050 31.823 -0.770 0.000 0.638 252 V HN 0.414 nan 8.190 nan 0.000 0.444 253 E N -0.300 119.679 120.200 -0.369 0.000 2.150 253 E HA -0.198 4.161 4.350 0.015 0.000 0.193 253 E C 2.187 178.682 176.600 -0.175 0.000 0.985 253 E CA 1.073 57.317 56.400 -0.259 0.000 0.814 253 E CB -0.123 29.474 29.700 -0.172 0.000 0.752 253 E HN 0.685 nan 8.360 nan 0.000 0.466 254 E N 0.638 120.750 120.200 -0.146 0.000 2.112 254 E HA -0.016 4.343 4.350 0.015 0.000 0.190 254 E C 2.210 178.769 176.600 -0.069 0.000 0.979 254 E CA 0.287 56.636 56.400 -0.084 0.000 0.814 254 E CB -0.188 29.477 29.700 -0.058 0.000 0.762 254 E HN 0.139 nan 8.360 nan 0.000 0.460 255 L N 0.799 121.962 121.223 -0.100 0.000 2.046 255 L HA -0.197 4.152 4.340 0.015 0.000 0.208 255 L C 2.089 178.985 176.870 0.042 0.000 1.077 255 L CA 1.252 56.085 54.840 -0.011 0.000 0.747 255 L CB -0.309 41.794 42.059 0.074 0.000 0.896 255 L HN 0.066 nan 8.230 nan 0.000 0.432 256 K N 0.297 120.683 120.400 -0.022 0.000 2.281 256 K HA -0.208 4.121 4.320 0.015 0.000 0.203 256 K C 2.318 178.912 176.600 -0.010 0.000 1.046 256 K CA 1.603 57.896 56.287 0.011 0.000 0.938 256 K CB -0.197 32.255 32.500 -0.080 0.000 0.737 256 K HN 0.351 nan 8.250 nan 0.000 0.458 257 K N 0.856 121.242 120.400 -0.022 0.000 2.361 257 K HA 0.063 4.392 4.320 0.015 0.000 0.196 257 K C 1.658 178.260 176.600 0.003 0.000 1.039 257 K CA 0.583 56.864 56.287 -0.011 0.000 1.001 257 K CB -0.342 32.150 32.500 -0.012 0.000 0.795 257 K HN 0.100 nan 8.250 nan 0.000 0.495 258 I N 0.190 120.766 120.570 0.010 0.000 2.339 258 I HA 0.003 4.183 4.170 0.015 0.000 0.245 258 I C 0.065 176.146 176.117 -0.060 0.000 1.096 258 I CA 0.515 61.832 61.300 0.029 0.000 1.408 258 I CB 0.763 38.828 38.000 0.110 0.000 1.092 258 I HN 0.028 nan 8.210 nan 0.000 0.423 259 V N 0.562 120.390 119.914 -0.144 0.000 2.588 259 V HA 0.391 4.521 4.120 0.015 0.000 0.304 259 V C -0.156 175.875 176.094 -0.104 0.000 1.042 259 V CA -0.894 61.259 62.300 -0.244 0.000 0.877 259 V CB 1.428 32.892 31.823 -0.598 0.000 0.996 259 V HN 0.252 nan 8.190 nan 0.000 0.425 260 S N 1.501 117.157 115.700 -0.072 0.000 2.687 260 S HA 0.635 5.114 4.470 0.015 0.000 0.283 260 S C 0.053 174.634 174.600 -0.032 0.000 1.170 260 S CA -0.232 57.952 58.200 -0.027 0.000 1.008 260 S CB 1.384 64.576 63.200 -0.013 0.000 1.026 260 S HN 0.848 nan 8.310 nan 0.000 0.541 261 D N -1.009 119.388 120.400 -0.006 0.000 2.911 261 D HA -0.120 4.530 4.640 0.015 0.000 0.199 261 D C -0.376 175.910 176.300 -0.023 0.000 1.041 261 D CA 1.624 55.620 54.000 -0.005 0.000 1.013 261 D CB -2.029 38.768 40.800 -0.005 0.000 1.093 261 D HN 0.675 nan 8.370 nan 0.000 0.431 262 T N 0.519 115.048 114.554 -0.043 0.000 2.889 262 T HA 0.510 4.870 4.350 0.015 0.000 0.291 262 T C 0.730 175.329 174.700 -0.168 0.000 0.995 262 T CA -0.484 61.523 62.100 -0.155 0.000 1.092 262 T CB 2.424 71.145 68.868 -0.246 0.000 0.954 262 T HN -0.135 nan 8.240 nan 0.000 0.506 263 V N 2.605 122.344 119.914 -0.292 0.000 2.850 263 V HA 0.641 4.770 4.120 0.015 0.000 0.315 263 V C -0.909 174.872 176.094 -0.522 0.000 1.064 263 V CA -0.752 61.439 62.300 -0.182 0.000 0.979 263 V CB 1.414 33.210 31.823 -0.046 0.000 1.039 263 V HN 0.763 nan 8.190 nan 0.000 0.452 264 F N 2.650 122.595 119.950 -0.009 0.000 2.547 264 F HA 0.626 5.162 4.527 0.015 0.000 0.316 264 F C -0.282 175.596 175.800 0.129 0.000 1.121 264 F CA -0.548 57.450 58.000 -0.004 0.000 0.911 264 F CB 1.527 40.392 39.000 -0.226 0.000 1.179 264 F HN 0.095 nan 8.300 nan 0.000 0.443 265 L N 3.317 124.765 121.223 0.374 0.000 2.325 265 L HA 0.523 4.873 4.340 0.015 0.000 0.278 265 L C -0.113 176.987 176.870 0.383 0.000 1.023 265 L CA -1.074 53.993 54.840 0.378 0.000 0.811 265 L CB 1.814 44.084 42.059 0.352 0.000 1.249 265 L HN 0.574 nan 8.230 nan 0.000 0.431 266 K N 1.155 121.706 120.400 0.251 0.000 2.168 266 K HA 0.172 4.502 4.320 0.015 0.000 0.258 266 K C -0.534 176.103 176.600 0.061 0.000 1.010 266 K CA -0.583 55.710 56.287 0.011 0.000 0.929 266 K CB 0.729 33.150 32.500 -0.131 0.000 0.998 266 K HN 0.578 nan 8.250 nan 0.000 0.479 267 D N -0.648 119.738 120.400 -0.024 0.000 2.567 267 D HA 0.107 4.756 4.640 0.015 0.000 0.275 267 D C 0.517 176.829 176.300 0.020 0.000 1.195 267 D CA -0.600 53.426 54.000 0.043 0.000 1.087 267 D CB 0.175 40.955 40.800 -0.033 0.000 1.165 267 D HN 0.259 nan 8.370 nan 0.000 0.609 268 S N -0.667 115.055 115.700 0.038 0.000 2.387 268 S HA -0.142 4.337 4.470 0.015 0.000 0.230 268 S C 1.946 176.539 174.600 -0.011 0.000 1.035 268 S CA 1.382 59.591 58.200 0.015 0.000 1.014 268 S CB -0.753 62.460 63.200 0.023 0.000 0.836 268 S HN 0.676 nan 8.310 nan 0.000 0.466 269 A N 0.599 123.404 122.820 -0.024 0.000 2.119 269 A HA 0.406 4.735 4.320 0.015 0.000 0.217 269 A C 1.812 179.356 177.584 -0.067 0.000 1.153 269 A CA 1.086 53.099 52.037 -0.040 0.000 0.692 269 A CB -0.919 18.057 19.000 -0.039 0.000 0.799 269 A HN 1.165 nan 8.150 nan 0.000 0.458 270 G N -1.028 107.719 108.800 -0.089 0.000 2.130 270 G HA2 -0.201 3.769 3.960 0.015 0.000 0.216 270 G HA3 -0.201 3.769 3.960 0.015 0.000 0.216 270 G C -0.075 174.677 174.900 -0.246 0.000 0.999 270 G CA 0.287 45.302 45.100 -0.141 0.000 0.686 270 G HN 0.594 nan 8.290 nan 0.000 0.515 271 K N -0.111 120.156 120.400 -0.222 0.000 2.207 271 K HA 0.533 4.862 4.320 0.015 0.000 0.255 271 K C -0.459 175.987 176.600 -0.258 0.000 0.941 271 K CA -1.048 55.084 56.287 -0.259 0.000 0.825 271 K CB 1.439 33.853 32.500 -0.142 0.000 1.119 271 K HN 0.088 nan 8.250 nan 0.000 0.430 272 Y N 1.735 121.983 120.300 -0.088 0.000 2.620 272 Y HA -0.018 4.540 4.550 0.015 0.000 0.330 272 Y C 1.401 177.176 175.900 -0.207 0.000 1.186 272 Y CA 0.265 58.309 58.100 -0.092 0.000 1.467 272 Y CB 0.356 38.782 38.460 -0.056 0.000 1.262 272 Y HN 0.468 nan 8.280 nan 0.000 0.550 273 R N 1.748 122.131 120.500 -0.195 0.000 2.612 273 R HA 0.206 4.555 4.340 0.015 0.000 0.260 273 R C -1.349 174.497 176.300 -0.756 0.000 0.943 273 R CA -0.047 55.670 56.100 -0.639 0.000 1.036 273 R CB 0.547 30.200 30.300 -1.078 0.000 1.520 273 R HN 0.493 nan 8.270 nan 0.000 0.563 274 F N 1.224 121.255 119.950 0.135 0.000 2.569 274 F HA 0.425 4.961 4.527 0.015 0.000 0.312 274 F C -0.094 175.744 175.800 0.065 0.000 1.109 274 F CA -1.805 56.256 58.000 0.102 0.000 0.919 274 F CB 1.270 40.318 39.000 0.081 0.000 1.211 274 F HN -0.251 nan 8.300 nan 0.000 0.446 275 L N 2.620 123.946 121.223 0.171 0.000 2.343 275 L HA 0.912 5.261 4.340 0.015 0.000 0.275 275 L C -1.246 175.574 176.870 -0.083 0.000 1.056 275 L CA -0.714 54.003 54.840 -0.205 0.000 0.804 275 L CB 1.614 43.532 42.059 -0.234 0.000 1.203 275 L HN 0.578 nan 8.230 nan 0.000 0.440 276 L N 4.625 125.724 121.223 -0.206 0.000 2.471 276 L HA 0.534 4.884 4.340 0.015 0.000 0.263 276 L C -1.612 175.213 176.870 -0.075 0.000 0.985 276 L CA -0.439 54.359 54.840 -0.069 0.000 0.868 276 L CB 1.394 43.434 42.059 -0.030 0.000 1.203 276 L HN 0.765 nan 8.230 nan 0.000 0.429 277 L N 4.984 126.209 121.223 0.002 0.000 2.262 277 L HA 0.542 4.891 4.340 0.015 0.000 0.288 277 L C -0.513 176.380 176.870 0.038 0.000 1.035 277 L CA 0.172 55.026 54.840 0.023 0.000 0.820 277 L CB 0.721 42.844 42.059 0.105 0.000 1.204 277 L HN 0.668 nan 8.230 nan 0.000 0.424 278 N N 4.584 123.291 118.700 0.013 0.000 2.527 278 N HA 0.277 5.026 4.740 0.015 0.000 0.236 278 N C 0.214 175.715 175.510 -0.015 0.000 0.999 278 N CA -0.062 52.985 53.050 -0.005 0.000 0.935 278 N CB 0.598 39.087 38.487 0.004 0.000 1.132 278 N HN 0.623 nan 8.380 nan 0.000 0.511 279 R N 1.618 122.107 120.500 -0.017 0.000 2.468 279 R HA 0.176 4.526 4.340 0.015 0.000 0.280 279 R C 0.359 176.623 176.300 -0.060 0.000 0.963 279 R CA -0.353 55.737 56.100 -0.017 0.000 1.083 279 R CB 0.564 30.877 30.300 0.021 0.000 1.200 279 R HN 0.348 nan 8.270 nan 0.000 0.541 280 R N 2.169 122.591 120.500 -0.129 0.000 2.484 280 R HA 0.005 4.354 4.340 0.015 0.000 0.293 280 R C -0.433 175.774 176.300 -0.155 0.000 1.023 280 R CA 0.374 56.353 56.100 -0.202 0.000 1.037 280 R CB 0.559 30.598 30.300 -0.435 0.000 0.951 280 R HN 0.036 nan 8.270 nan 0.000 0.418 281 S N 2.116 117.755 115.700 -0.102 0.000 2.565 281 S HA 0.346 4.825 4.470 0.015 0.000 0.290 281 S C -0.104 174.474 174.600 -0.036 0.000 1.150 281 S CA -0.840 57.329 58.200 -0.052 0.000 1.058 281 S CB 2.070 65.253 63.200 -0.028 0.000 1.032 281 S HN 0.557 nan 8.310 nan 0.000 0.510 282 S N 0.000 115.696 115.700 -0.006 0.000 2.498 282 S HA 0.000 4.479 4.470 0.015 0.000 0.327 282 S CA 0.000 58.207 58.200 0.012 0.000 1.107 282 S CB 0.000 63.218 63.200 0.030 0.000 0.593 282 S HN 0.000 nan 8.310 nan 0.000 0.517