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 1rh5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLIPILEKI PEVELPVKEI TFKEKLKWTG IVLVLYFIMG CIDVYTAGAQ DATA SEQUENCE IPAIFEFWQT ITASRIGTLI TLGIGPIVTA GIIMQLLVGS GIIQMDLSIP DATA SEQUENCE ENRALFQGCQ KLLSIIMCFV EAVLFVGAGA FGILTPLLAF LVIIQIAFGS DATA SEQUENCE IILIYLDEIV SKYGIGSGIG LFIAAGVSQT IFVGALGPEG YLWKFLNSLI DATA SEQUENCE QGVPNIEYIA PIIGTIIVFL MVVYAECMRV EIPLAHGRIK GAVGKYPIKF DATA SEQUENCE VYVSNIPVIL AAALFANIQL WGLALYRMGI PILGHYEGGR AVDGIAYYLS DATA SEQUENCE TPYGLSSVIS DPIHAIVYMI AMIITCVMFG IFWVETTGLD PKSMAKRIXX DATA SEQUENCE XXXXXXXXXX SEKAIEHRLK RYIPPLTVMS SAFVGFLATI ANFIGALGGG DATA SEQUENCE TGVLLTVSIV YRMYEQLLRE RT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.024 0.000 0.988 2 K CA 0.000 56.302 56.287 0.025 0.000 0.838 2 K CB 0.000 32.512 32.500 0.020 0.000 1.064 3 K N 1.589 122.003 120.400 0.023 0.000 2.668 3 K HA 0.147 4.466 4.320 -0.001 0.000 0.204 3 K C 1.066 177.680 176.600 0.024 0.000 1.016 3 K CA 0.543 56.843 56.287 0.022 0.000 1.131 3 K CB -0.003 32.510 32.500 0.021 0.000 0.891 3 K HN 0.289 nan 8.250 nan 0.000 0.499 4 L N -0.749 120.490 121.223 0.027 0.000 2.878 4 L HA 0.214 4.554 4.340 -0.001 0.000 0.253 4 L C 1.657 178.544 176.870 0.028 0.000 1.135 4 L CA -0.065 54.792 54.840 0.028 0.000 0.943 4 L CB 0.018 42.096 42.059 0.031 0.000 1.307 4 L HN 0.011 nan 8.230 nan 0.000 0.545 5 I N 1.911 122.496 120.570 0.026 0.000 2.181 5 I HA -0.268 3.901 4.170 -0.001 0.000 0.247 5 I C -0.210 175.922 176.117 0.025 0.000 1.081 5 I CA 1.788 63.103 61.300 0.025 0.000 1.340 5 I CB -1.395 36.618 38.000 0.022 0.000 1.036 5 I HN 0.263 nan 8.210 nan 0.000 0.417 6 P HA -0.180 nan 4.420 nan 0.000 0.215 6 P C 1.871 179.188 177.300 0.028 0.000 1.153 6 P CA 1.639 64.753 63.100 0.024 0.000 0.853 6 P CB -0.118 31.595 31.700 0.021 0.000 0.788 7 I N -0.182 120.406 120.570 0.030 0.000 2.202 7 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 7 I C 2.730 178.870 176.117 0.039 0.000 1.091 7 I CA 1.142 62.463 61.300 0.035 0.000 1.368 7 I CB -1.452 36.570 38.000 0.036 0.000 1.058 7 I HN -0.076 nan 8.210 nan 0.000 0.410 8 L N 0.502 121.746 121.223 0.035 0.000 2.013 8 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 8 L C 2.476 179.370 176.870 0.039 0.000 1.073 8 L CA 1.637 56.498 54.840 0.035 0.000 0.753 8 L CB -0.914 41.163 42.059 0.028 0.000 0.890 8 L HN 0.331 nan 8.230 nan 0.000 0.432 9 E N 0.287 120.508 120.200 0.035 0.000 2.160 9 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 9 E C 2.101 178.726 176.600 0.041 0.000 0.991 9 E CA 1.011 57.432 56.400 0.035 0.000 0.810 9 E CB -0.098 29.619 29.700 0.029 0.000 0.742 9 E HN 0.305 nan 8.360 nan 0.000 0.466 10 K N 0.756 121.182 120.400 0.043 0.000 2.147 10 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 10 K C 0.709 177.348 176.600 0.066 0.000 1.049 10 K CA 0.544 56.860 56.287 0.048 0.000 0.936 10 K CB -0.020 32.508 32.500 0.046 0.000 0.722 10 K HN 0.077 nan 8.250 nan 0.000 0.446 11 I N 2.423 123.039 120.570 0.077 0.000 2.416 11 I HA 0.100 4.269 4.170 -0.001 0.000 0.288 11 I C -2.019 174.176 176.117 0.130 0.000 1.051 11 I CA -2.183 59.185 61.300 0.114 0.000 1.375 11 I CB 0.740 38.806 38.000 0.111 0.000 1.407 11 I HN -0.050 nan 8.210 nan 0.000 0.516 12 P HA 0.166 nan 4.420 nan 0.000 0.270 12 P C -0.952 176.507 177.300 0.265 0.000 1.223 12 P CA -0.280 62.915 63.100 0.159 0.000 0.785 12 P CB 0.521 32.264 31.700 0.072 0.000 0.923 13 E N 0.801 121.120 120.200 0.198 0.000 2.349 13 E HA 0.263 4.612 4.350 -0.001 0.000 0.290 13 E C -1.211 175.469 176.600 0.133 0.000 0.901 13 E CA -0.639 55.875 56.400 0.190 0.000 0.800 13 E CB 0.860 30.619 29.700 0.100 0.000 1.303 13 E HN 0.037 nan 8.360 nan 0.000 0.397 14 V N 3.692 123.696 119.914 0.150 0.000 2.832 14 V HA -0.158 3.961 4.120 -0.001 0.000 0.299 14 V C 0.466 176.606 176.094 0.077 0.000 1.201 14 V CA 0.858 63.204 62.300 0.077 0.000 1.325 14 V CB 0.026 31.869 31.823 0.034 0.000 0.871 14 V HN 0.715 nan 8.190 nan 0.000 0.509 15 E N 4.059 124.303 120.200 0.074 0.000 2.384 15 E HA 0.269 4.618 4.350 -0.001 0.000 0.266 15 E C -0.231 176.463 176.600 0.155 0.000 1.012 15 E CA -0.397 56.060 56.400 0.096 0.000 0.901 15 E CB 0.603 30.358 29.700 0.091 0.000 0.967 15 E HN 0.452 nan 8.360 nan 0.000 0.435 16 L N 4.230 125.497 121.223 0.072 0.000 2.482 16 L HA 0.110 4.449 4.340 -0.001 0.000 0.273 16 L C -1.955 174.895 176.870 -0.034 0.000 1.228 16 L CA -1.683 53.155 54.840 -0.004 0.000 0.827 16 L CB -0.287 41.748 42.059 -0.040 0.000 1.099 16 L HN 0.277 nan 8.230 nan 0.000 0.494 17 P HA -0.025 nan 4.420 nan 0.000 0.265 17 P C 0.792 178.039 177.300 -0.087 0.000 1.193 17 P CA -0.159 62.774 63.100 -0.278 0.000 0.765 17 P CB 0.714 32.075 31.700 -0.565 0.000 0.823 18 V N 2.940 122.854 119.914 0.001 0.000 2.324 18 V HA -0.222 3.897 4.120 -0.001 0.000 0.250 18 V C 1.193 177.281 176.094 -0.010 0.000 1.060 18 V CA 2.074 64.382 62.300 0.013 0.000 1.042 18 V CB -1.114 30.735 31.823 0.043 0.000 0.650 18 V HN 0.714 nan 8.190 nan 0.000 0.450 19 K N -0.936 119.451 120.400 -0.020 0.000 2.430 19 K HA 0.472 4.791 4.320 -0.001 0.000 0.268 19 K C -0.731 175.840 176.600 -0.049 0.000 1.043 19 K CA -0.931 55.342 56.287 -0.024 0.000 0.899 19 K CB 1.422 33.922 32.500 -0.001 0.000 1.472 19 K HN 0.044 nan 8.250 nan 0.000 0.451 20 E N 0.542 120.718 120.200 -0.040 0.000 2.438 20 E HA 0.054 4.403 4.350 -0.001 0.000 0.261 20 E C -0.341 176.240 176.600 -0.031 0.000 1.103 20 E CA 0.270 56.641 56.400 -0.047 0.000 0.959 20 E CB 0.369 30.054 29.700 -0.024 0.000 0.958 20 E HN 0.311 nan 8.360 nan 0.000 0.447 21 I N 0.719 121.268 120.570 -0.036 0.000 2.509 21 I HA 0.145 4.314 4.170 -0.001 0.000 0.293 21 I C 0.332 176.476 176.117 0.045 0.000 1.020 21 I CA -0.839 60.468 61.300 0.011 0.000 1.088 21 I CB 1.991 39.984 38.000 -0.012 0.000 1.267 21 I HN 0.371 nan 8.210 nan 0.000 0.430 22 T N 3.493 118.092 114.554 0.075 0.000 2.901 22 T HA 0.093 4.443 4.350 -0.001 0.000 0.301 22 T C 0.929 175.708 174.700 0.130 0.000 1.012 22 T CA 0.080 62.242 62.100 0.102 0.000 1.135 22 T CB 0.288 69.214 68.868 0.095 0.000 0.936 22 T HN 0.476 nan 8.240 nan 0.000 0.539 23 F N 4.412 124.378 119.950 0.025 0.000 2.141 23 F HA -0.173 4.354 4.527 -0.001 0.000 0.300 23 F C 2.097 177.925 175.800 0.047 0.000 1.079 23 F CA 1.824 59.840 58.000 0.028 0.000 1.264 23 F CB -0.068 38.939 39.000 0.012 0.000 1.011 23 F HN 0.583 nan 8.300 nan 0.000 0.487 24 K N 0.569 121.054 120.400 0.142 0.000 2.032 24 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 24 K C 1.976 178.561 176.600 -0.025 0.000 1.048 24 K CA 2.094 58.417 56.287 0.061 0.000 0.927 24 K CB -0.699 31.855 32.500 0.091 0.000 0.712 24 K HN 0.495 nan 8.250 nan 0.000 0.441 25 E N 0.899 121.114 120.200 0.026 0.000 2.028 25 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 25 E C 2.022 178.699 176.600 0.129 0.000 0.984 25 E CA 0.706 57.156 56.400 0.083 0.000 0.800 25 E CB -0.045 29.761 29.700 0.177 0.000 0.758 25 E HN 0.212 nan 8.360 nan 0.000 0.448 26 K N 0.703 121.136 120.400 0.054 0.000 2.144 26 K HA -0.216 4.103 4.320 -0.001 0.000 0.209 26 K C 2.206 178.758 176.600 -0.079 0.000 1.047 26 K CA 1.047 57.333 56.287 -0.002 0.000 0.927 26 K CB -0.297 32.101 32.500 -0.170 0.000 0.716 26 K HN 0.176 nan 8.250 nan 0.000 0.454 27 L N 0.973 122.047 121.223 -0.248 0.000 1.961 27 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 27 L C 2.441 179.275 176.870 -0.061 0.000 1.075 27 L CA 1.384 56.094 54.840 -0.217 0.000 0.749 27 L CB -0.365 41.532 42.059 -0.269 0.000 0.890 27 L HN 0.116 nan 8.230 nan 0.000 0.433 28 K N -0.878 119.486 120.400 -0.061 0.000 2.107 28 K HA -0.279 4.040 4.320 -0.001 0.000 0.211 28 K C 1.891 178.449 176.600 -0.070 0.000 1.049 28 K CA 2.272 58.508 56.287 -0.086 0.000 0.927 28 K CB -0.374 32.037 32.500 -0.148 0.000 0.714 28 K HN 0.301 nan 8.250 nan 0.000 0.452 29 W N 0.867 122.142 121.300 -0.041 0.000 2.354 29 W HA -0.183 4.476 4.660 -0.001 0.000 0.315 29 W C 2.639 179.134 176.519 -0.040 0.000 1.206 29 W CA 1.324 58.656 57.345 -0.022 0.000 1.290 29 W CB -0.664 28.811 29.460 0.026 0.000 1.152 29 W HN 0.042 nan 8.180 nan 0.000 0.489 30 T N -0.270 114.401 114.554 0.195 0.000 2.665 30 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 30 T C 1.848 176.573 174.700 0.041 0.000 1.035 30 T CA 1.876 64.014 62.100 0.064 0.000 1.151 30 T CB -1.152 67.703 68.868 -0.022 0.000 0.862 30 T HN 0.375 nan 8.240 nan 0.000 0.438 31 G N 1.288 110.102 108.800 0.023 0.000 2.491 31 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 31 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 31 G C 1.535 176.454 174.900 0.030 0.000 1.180 31 G CA 0.936 46.045 45.100 0.016 0.000 0.774 31 G HN 0.513 nan 8.290 nan 0.000 0.562 32 I N 0.370 120.952 120.570 0.020 0.000 2.127 32 I HA -0.209 3.961 4.170 -0.001 0.000 0.241 32 I C 2.833 178.996 176.117 0.077 0.000 1.075 32 I CA 0.893 62.206 61.300 0.022 0.000 1.334 32 I CB -0.419 37.559 38.000 -0.036 0.000 1.040 32 I HN 0.052 nan 8.210 nan 0.000 0.405 33 V N 0.704 120.693 119.914 0.125 0.000 2.392 33 V HA -0.272 3.848 4.120 -0.001 0.000 0.249 33 V C 2.353 178.545 176.094 0.162 0.000 1.059 33 V CA 1.585 63.984 62.300 0.165 0.000 1.051 33 V CB -0.683 31.246 31.823 0.176 0.000 0.658 33 V HN 0.376 nan 8.190 nan 0.000 0.455 34 L N 0.278 121.544 121.223 0.072 0.000 1.994 34 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 34 L C 2.393 179.244 176.870 -0.031 0.000 1.071 34 L CA 1.928 56.747 54.840 -0.035 0.000 0.745 34 L CB -0.703 41.315 42.059 -0.068 0.000 0.892 34 L HN 0.133 nan 8.230 nan 0.000 0.431 35 V N -0.302 119.659 119.914 0.078 0.000 2.407 35 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 35 V C 2.647 178.814 176.094 0.121 0.000 1.055 35 V CA 1.905 64.297 62.300 0.154 0.000 1.049 35 V CB -0.576 31.314 31.823 0.112 0.000 0.662 35 V HN 0.443 nan 8.190 nan 0.000 0.455 36 L N -1.263 120.008 121.223 0.080 0.000 2.017 36 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 36 L C 2.492 179.363 176.870 0.002 0.000 1.073 36 L CA 2.117 56.984 54.840 0.044 0.000 0.745 36 L CB -0.692 41.396 42.059 0.047 0.000 0.894 36 L HN 0.434 nan 8.230 nan 0.000 0.432 37 Y N 0.120 120.347 120.300 -0.121 0.000 2.114 37 Y HA -0.326 4.223 4.550 -0.001 0.000 0.282 37 Y C 2.271 178.085 175.900 -0.144 0.000 1.165 37 Y CA 1.611 59.551 58.100 -0.265 0.000 1.148 37 Y CB -0.541 37.694 38.460 -0.375 0.000 0.972 37 Y HN -0.010 nan 8.280 nan 0.000 0.504 38 F N -0.255 119.675 119.950 -0.033 0.000 2.102 38 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 38 F C 2.330 178.031 175.800 -0.165 0.000 1.105 38 F CA 1.134 59.071 58.000 -0.105 0.000 1.239 38 F CB -0.280 38.746 39.000 0.045 0.000 0.991 38 F HN 0.037 nan 8.300 nan 0.000 0.474 39 I N -0.210 120.412 120.570 0.086 0.000 2.286 39 I HA -0.352 3.818 4.170 -0.001 0.000 0.248 39 I C 2.301 178.378 176.117 -0.066 0.000 1.115 39 I CA 1.298 62.603 61.300 0.009 0.000 1.392 39 I CB -0.405 37.603 38.000 0.014 0.000 1.065 39 I HN 0.188 nan 8.210 nan 0.000 0.418 40 M N 0.150 119.668 119.600 -0.136 0.000 2.279 40 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 40 M C 2.081 178.257 176.300 -0.206 0.000 1.062 40 M CA 1.731 56.922 55.300 -0.182 0.000 1.099 40 M CB -0.667 31.781 32.600 -0.253 0.000 1.394 40 M HN 0.351 nan 8.290 nan 0.000 0.426 41 G N -1.545 107.103 108.800 -0.254 0.000 2.920 41 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.208 41 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.208 41 G C 1.176 176.010 174.900 -0.110 0.000 1.159 41 G CA 0.142 45.116 45.100 -0.211 0.000 0.784 41 G HN 0.461 nan 8.290 nan 0.000 0.535 42 C N 0.424 119.674 119.300 -0.083 0.000 2.735 42 C HA 0.410 4.869 4.460 -0.001 0.000 0.271 42 C C 0.531 175.497 174.990 -0.040 0.000 1.281 42 C CA -0.784 58.203 59.018 -0.052 0.000 1.719 42 C CB -0.399 27.318 27.740 -0.039 0.000 2.024 42 C HN 0.208 nan 8.230 nan 0.000 0.566 43 I N 2.420 122.962 120.570 -0.046 0.000 2.331 43 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 43 I C -0.243 175.860 176.117 -0.022 0.000 0.998 43 I CA -0.301 60.982 61.300 -0.028 0.000 1.267 43 I CB 0.226 38.208 38.000 -0.029 0.000 1.386 43 I HN 0.123 nan 8.210 nan 0.000 0.476 44 D N 4.437 124.837 120.400 -0.000 0.000 2.383 44 D HA 0.351 4.990 4.640 -0.001 0.000 0.248 44 D C 0.177 176.489 176.300 0.021 0.000 1.170 44 D CA -0.233 53.776 54.000 0.014 0.000 0.977 44 D CB 1.338 42.154 40.800 0.028 0.000 1.120 44 D HN 0.283 nan 8.370 nan 0.000 0.481 45 V N -0.708 119.217 119.914 0.019 0.000 3.083 45 V HA 0.187 4.307 4.120 -0.001 0.000 0.306 45 V C -0.143 175.959 176.094 0.013 0.000 1.077 45 V CA -0.826 61.469 62.300 -0.009 0.000 1.073 45 V CB 0.328 32.092 31.823 -0.099 0.000 1.081 45 V HN 0.379 nan 8.190 nan 0.000 0.474 46 Y N 1.429 121.678 120.300 -0.086 0.000 2.436 46 Y HA 0.545 5.095 4.550 -0.001 0.000 0.336 46 Y C 0.149 175.989 175.900 -0.099 0.000 1.049 46 Y CA -0.086 57.971 58.100 -0.071 0.000 1.294 46 Y CB 0.387 38.812 38.460 -0.059 0.000 1.179 46 Y HN 0.850 nan 8.280 nan 0.000 0.520 47 T N 6.692 120.810 114.554 -0.727 0.000 3.355 47 T HA 0.398 4.748 4.350 -0.001 0.000 0.324 47 T C 0.718 175.087 174.700 -0.551 0.000 0.932 47 T CA -0.125 61.586 62.100 -0.649 0.000 1.032 47 T CB 1.043 69.728 68.868 -0.304 0.000 1.027 47 T HN 0.775 nan 8.240 nan 0.000 0.456 48 A N 2.319 124.746 122.820 -0.655 0.000 2.042 48 A HA 0.142 4.462 4.320 -0.001 0.000 0.222 48 A C 1.480 178.998 177.584 -0.110 0.000 1.167 48 A CA 1.437 53.333 52.037 -0.236 0.000 0.649 48 A CB -0.455 18.479 19.000 -0.109 0.000 0.809 48 A HN 0.835 nan 8.150 nan 0.000 0.457 49 G N -0.726 107.999 108.800 -0.126 0.000 2.404 49 G HA2 0.507 4.467 3.960 -0.001 0.000 0.316 49 G HA3 0.507 4.467 3.960 -0.001 0.000 0.316 49 G C 0.116 174.999 174.900 -0.029 0.000 1.074 49 G CA 0.181 45.249 45.100 -0.054 0.000 0.989 49 G HN 0.775 nan 8.290 nan 0.000 0.430 50 A N 3.958 126.773 122.820 -0.008 0.000 2.770 50 A HA 0.508 4.827 4.320 -0.001 0.000 0.292 50 A C 0.587 178.184 177.584 0.023 0.000 1.604 50 A CA 0.016 52.059 52.037 0.010 0.000 1.271 50 A CB -0.620 18.389 19.000 0.015 0.000 1.075 50 A HN 0.893 nan 8.150 nan 0.000 0.573 51 Q N 0.576 120.399 119.800 0.038 0.000 2.617 51 Q HA 0.588 4.928 4.340 -0.001 0.000 0.270 51 Q C -1.516 174.529 176.000 0.075 0.000 0.967 51 Q CA -0.932 54.899 55.803 0.048 0.000 0.887 51 Q CB 0.843 29.604 28.738 0.038 0.000 1.516 51 Q HN 0.799 nan 8.270 nan 0.000 0.395 52 I N -3.129 117.474 120.570 0.054 0.000 2.715 52 I HA 0.419 4.589 4.170 -0.001 0.000 0.288 52 I C -2.905 173.230 176.117 0.031 0.000 1.371 52 I CA -1.973 59.349 61.300 0.037 0.000 1.056 52 I CB 1.311 39.309 38.000 -0.004 0.000 1.339 52 I HN 0.375 nan 8.210 nan 0.000 0.425 53 P HA 0.437 nan 4.420 nan 0.000 0.258 53 P C 0.708 178.052 177.300 0.074 0.000 1.563 53 P CA 0.871 64.002 63.100 0.052 0.000 1.241 53 P CB -0.061 31.670 31.700 0.051 0.000 1.811 54 A N 2.998 125.853 122.820 0.058 0.000 5.684 54 A HA -0.253 4.066 4.320 -0.001 0.000 0.306 54 A C 0.085 177.721 177.584 0.086 0.000 1.885 54 A CA 1.219 53.297 52.037 0.068 0.000 0.721 54 A CB -1.769 17.279 19.000 0.079 0.000 1.295 54 A HN 0.420 nan 8.150 nan 0.000 0.386 55 I N -2.424 118.227 120.570 0.134 0.000 2.841 55 I HA 0.397 4.566 4.170 -0.001 0.000 0.298 55 I C -0.531 175.791 176.117 0.341 0.000 1.304 55 I CA -0.551 60.842 61.300 0.155 0.000 1.019 55 I CB 2.019 40.037 38.000 0.031 0.000 1.282 55 I HN 0.580 nan 8.210 nan 0.000 0.432 56 F N 2.829 122.735 119.950 -0.072 0.000 2.613 56 F HA 0.107 4.634 4.527 -0.001 0.000 0.341 56 F C 1.005 176.757 175.800 -0.081 0.000 1.288 56 F CA -0.798 57.162 58.000 -0.067 0.000 1.103 56 F CB -0.112 38.614 39.000 -0.457 0.000 1.423 56 F HN 0.557 nan 8.300 nan 0.000 0.651 57 E N 2.472 122.854 120.200 0.304 0.000 3.460 57 E HA -0.090 4.260 4.350 -0.001 0.000 0.298 57 E C 0.075 176.876 176.600 0.335 0.000 1.314 57 E CA 0.260 56.789 56.400 0.215 0.000 1.393 57 E CB -0.810 28.979 29.700 0.149 0.000 1.127 57 E HN 0.839 nan 8.360 nan 0.000 0.461 58 F N -3.286 116.802 119.950 0.229 0.000 2.460 58 F HA 0.135 4.661 4.527 -0.001 0.000 0.386 58 F C 1.293 177.270 175.800 0.295 0.000 0.812 58 F CA -0.900 57.242 58.000 0.237 0.000 0.961 58 F CB -0.367 38.790 39.000 0.261 0.000 1.034 58 F HN 0.165 nan 8.300 nan 0.000 0.620 59 W N 3.299 124.270 121.300 -0.548 0.000 2.374 59 W HA -0.093 4.566 4.660 -0.001 0.000 0.288 59 W C 1.638 178.141 176.519 -0.026 0.000 1.218 59 W CA 2.525 59.738 57.345 -0.220 0.000 1.245 59 W CB -0.055 29.197 29.460 -0.347 0.000 1.126 59 W HN 0.308 nan 8.180 nan 0.000 0.545 60 Q N -0.074 119.703 119.800 -0.038 0.000 1.993 60 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 60 Q C 2.218 178.161 176.000 -0.095 0.000 0.984 60 Q CA 2.917 58.671 55.803 -0.081 0.000 0.837 60 Q CB -0.867 27.876 28.738 0.009 0.000 0.902 60 Q HN 0.174 nan 8.270 nan 0.000 0.423 61 T N 1.461 116.011 114.554 -0.007 0.000 2.624 61 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 61 T C 1.887 176.568 174.700 -0.031 0.000 1.041 61 T CA 1.748 63.863 62.100 0.025 0.000 1.159 61 T CB -0.462 68.471 68.868 0.108 0.000 0.863 61 T HN 0.087 nan 8.240 nan 0.000 0.434 62 I N 1.860 122.387 120.570 -0.072 0.000 2.179 62 I HA -0.100 4.070 4.170 -0.001 0.000 0.242 62 I C 2.654 178.648 176.117 -0.205 0.000 1.088 62 I CA 1.325 62.550 61.300 -0.124 0.000 1.357 62 I CB -1.259 36.666 38.000 -0.126 0.000 1.051 62 I HN 0.231 nan 8.210 nan 0.000 0.409 63 T N 0.462 114.801 114.554 -0.358 0.000 3.118 63 T HA 0.218 4.567 4.350 -0.001 0.000 0.260 63 T C 1.418 176.012 174.700 -0.177 0.000 1.139 63 T CA 0.757 62.614 62.100 -0.404 0.000 1.085 63 T CB -0.359 67.984 68.868 -0.875 0.000 0.934 63 T HN 0.504 nan 8.240 nan 0.000 0.518 64 A N 1.459 124.228 122.820 -0.087 0.000 2.829 64 A HA -0.205 4.114 4.320 -0.001 0.000 0.267 64 A C 1.245 178.882 177.584 0.089 0.000 1.370 64 A CA 0.919 52.983 52.037 0.045 0.000 0.900 64 A CB -2.462 16.577 19.000 0.066 0.000 1.044 64 A HN 0.832 nan 8.150 nan 0.000 0.691 65 S N -1.493 114.188 115.700 -0.032 0.000 2.671 65 S HA 0.763 5.232 4.470 -0.001 0.000 0.272 65 S C 0.135 174.728 174.600 -0.012 0.000 1.174 65 S CA 0.169 58.354 58.200 -0.026 0.000 1.004 65 S CB 1.348 64.540 63.200 -0.013 0.000 1.077 65 S HN 1.182 nan 8.310 nan 0.000 0.553 66 R N 0.378 120.851 120.500 -0.045 0.000 3.039 66 R HA 0.376 4.716 4.340 -0.001 0.000 0.264 66 R C -1.132 175.118 176.300 -0.082 0.000 1.708 66 R CA -0.239 55.830 56.100 -0.050 0.000 1.134 66 R CB 0.074 30.334 30.300 -0.066 0.000 1.386 66 R HN 0.788 nan 8.270 nan 0.000 0.477 67 I N 2.844 123.359 120.570 -0.092 0.000 2.775 67 I HA 0.072 4.241 4.170 -0.001 0.000 0.290 67 I C 1.315 177.349 176.117 -0.138 0.000 1.203 67 I CA 1.616 62.808 61.300 -0.180 0.000 1.433 67 I CB 0.727 38.573 38.000 -0.256 0.000 1.354 67 I HN 0.999 nan 8.210 nan 0.000 0.579 68 G N 3.523 112.262 108.800 -0.102 0.000 2.144 68 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 68 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 68 G C 0.126 175.072 174.900 0.076 0.000 0.988 68 G CA 0.150 45.283 45.100 0.055 0.000 0.659 68 G HN 0.956 nan 8.290 nan 0.000 0.522 69 T N -3.547 111.015 114.554 0.012 0.000 2.669 69 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 69 T C 1.190 175.859 174.700 -0.053 0.000 1.019 69 T CA -0.084 62.002 62.100 -0.024 0.000 1.039 69 T CB 0.928 69.755 68.868 -0.067 0.000 1.374 69 T HN 0.320 nan 8.240 nan 0.000 0.523 70 L N 0.380 121.557 121.223 -0.077 0.000 2.079 70 L HA 0.199 4.538 4.340 -0.001 0.000 0.210 70 L C 1.666 178.453 176.870 -0.139 0.000 1.081 70 L CA 1.629 56.412 54.840 -0.095 0.000 0.752 70 L CB -1.013 40.987 42.059 -0.099 0.000 0.896 70 L HN 0.761 nan 8.230 nan 0.000 0.433 71 I N -5.015 115.452 120.570 -0.171 0.000 2.966 71 I HA 0.217 4.386 4.170 -0.001 0.000 0.323 71 I C 0.922 176.944 176.117 -0.159 0.000 1.253 71 I CA -0.068 61.116 61.300 -0.193 0.000 1.089 71 I CB -0.148 37.684 38.000 -0.280 0.000 1.812 71 I HN -0.185 nan 8.210 nan 0.000 0.534 72 T N 1.967 116.419 114.554 -0.170 0.000 3.055 72 T HA 0.130 4.479 4.350 -0.001 0.000 0.265 72 T C 1.212 175.720 174.700 -0.320 0.000 1.111 72 T CA 1.136 63.088 62.100 -0.247 0.000 1.118 72 T CB -0.017 68.696 68.868 -0.258 0.000 0.909 72 T HN 0.353 nan 8.240 nan 0.000 0.501 73 L N 0.232 121.335 121.223 -0.199 0.000 2.857 73 L HA 0.424 4.763 4.340 -0.001 0.000 0.249 73 L C 1.809 178.732 176.870 0.088 0.000 1.172 73 L CA 0.014 54.864 54.840 0.016 0.000 0.980 73 L CB -0.782 41.240 42.059 -0.062 0.000 1.299 73 L HN 0.230 nan 8.230 nan 0.000 0.535 74 G N 1.090 109.878 108.800 -0.020 0.000 2.679 74 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.373 74 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.373 74 G C 1.174 176.059 174.900 -0.025 0.000 1.114 74 G CA 1.070 46.145 45.100 -0.042 0.000 0.898 74 G HN 0.173 nan 8.290 nan 0.000 0.648 75 I N 2.984 123.542 120.570 -0.021 0.000 3.968 75 I HA 0.149 4.318 4.170 -0.001 0.000 0.328 75 I C 2.877 178.992 176.117 -0.002 0.000 1.290 75 I CA 1.125 62.431 61.300 0.010 0.000 1.163 75 I CB -1.022 36.998 38.000 0.035 0.000 1.024 75 I HN 0.575 nan 8.210 nan 0.000 0.413 76 G N 3.240 112.024 108.800 -0.028 0.000 2.833 76 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.226 76 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.226 76 G C -0.417 174.589 174.900 0.177 0.000 1.228 76 G CA 1.237 46.373 45.100 0.059 0.000 0.779 76 G HN 0.223 nan 8.290 nan 0.000 0.651 77 P HA -0.201 nan 4.420 nan 0.000 0.216 77 P C 2.110 179.473 177.300 0.104 0.000 1.167 77 P CA 1.609 64.804 63.100 0.159 0.000 0.933 77 P CB -0.226 31.530 31.700 0.093 0.000 0.793 78 I N -1.280 119.322 120.570 0.053 0.000 2.087 78 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 78 I C 2.270 178.397 176.117 0.017 0.000 1.054 78 I CA 1.834 63.144 61.300 0.018 0.000 1.311 78 I CB -0.965 37.034 38.000 -0.002 0.000 1.024 78 I HN -0.147 nan 8.210 nan 0.000 0.402 79 V N 0.480 120.399 119.914 0.008 0.000 2.233 79 V HA -0.324 3.796 4.120 -0.001 0.000 0.247 79 V C 2.478 178.591 176.094 0.031 0.000 1.050 79 V CA 2.657 64.947 62.300 -0.016 0.000 1.010 79 V CB -1.245 30.544 31.823 -0.058 0.000 0.637 79 V HN 0.498 nan 8.190 nan 0.000 0.444 80 T N 0.661 115.275 114.554 0.101 0.000 2.649 80 T HA -0.324 4.026 4.350 -0.001 0.000 0.268 80 T C 2.026 176.811 174.700 0.142 0.000 1.036 80 T CA 2.070 64.275 62.100 0.175 0.000 1.157 80 T CB -0.629 68.409 68.868 0.282 0.000 0.861 80 T HN 0.620 nan 8.240 nan 0.000 0.445 81 A N 1.449 124.335 122.820 0.111 0.000 1.883 81 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 81 A C 2.704 180.320 177.584 0.054 0.000 1.186 81 A CA 2.043 54.127 52.037 0.078 0.000 0.624 81 A CB -1.507 17.518 19.000 0.042 0.000 0.822 81 A HN 0.538 nan 8.150 nan 0.000 0.444 82 G N 0.115 108.936 108.800 0.035 0.000 2.446 82 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 82 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 82 G C 1.530 176.488 174.900 0.097 0.000 1.168 82 G CA 1.187 46.314 45.100 0.045 0.000 0.771 82 G HN 0.499 nan 8.290 nan 0.000 0.551 83 I N 0.624 121.240 120.570 0.078 0.000 2.113 83 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 83 I C 2.720 178.997 176.117 0.268 0.000 1.064 83 I CA 1.184 62.587 61.300 0.172 0.000 1.320 83 I CB -0.362 37.755 38.000 0.196 0.000 1.028 83 I HN 0.198 nan 8.210 nan 0.000 0.406 84 I N -0.078 120.603 120.570 0.186 0.000 2.045 84 I HA -0.346 3.824 4.170 -0.001 0.000 0.233 84 I C 2.674 178.882 176.117 0.151 0.000 1.048 84 I CA 1.383 62.776 61.300 0.155 0.000 1.313 84 I CB -0.480 37.589 38.000 0.114 0.000 1.043 84 I HN 0.204 nan 8.210 nan 0.000 0.393 85 M N 0.119 119.791 119.600 0.121 0.000 2.146 85 M HA -0.287 4.193 4.480 -0.001 0.000 0.256 85 M C 2.331 178.797 176.300 0.277 0.000 1.075 85 M CA 1.874 57.267 55.300 0.156 0.000 1.082 85 M CB -1.263 31.317 32.600 -0.033 0.000 1.355 85 M HN 0.378 nan 8.290 nan 0.000 0.402 86 Q N -0.169 119.805 119.800 0.290 0.000 2.046 86 Q HA -0.031 4.309 4.340 -0.001 0.000 0.200 86 Q C 2.334 178.412 176.000 0.129 0.000 0.975 86 Q CA 1.236 57.239 55.803 0.333 0.000 0.836 86 Q CB -0.546 28.495 28.738 0.505 0.000 0.896 86 Q HN 0.544 nan 8.270 nan 0.000 0.428 87 L N 0.352 121.681 121.223 0.177 0.000 1.955 87 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 87 L C 2.502 179.257 176.870 -0.190 0.000 1.072 87 L CA 1.116 55.948 54.840 -0.015 0.000 0.755 87 L CB -0.849 41.290 42.059 0.133 0.000 0.888 87 L HN 0.173 nan 8.230 nan 0.000 0.432 88 L N -0.989 120.209 121.223 -0.041 0.000 1.924 88 L HA -0.261 4.079 4.340 -0.001 0.000 0.222 88 L C 2.485 179.294 176.870 -0.100 0.000 1.081 88 L CA 1.448 56.261 54.840 -0.045 0.000 0.780 88 L CB -1.200 40.877 42.059 0.030 0.000 0.891 88 L HN 0.048 nan 8.230 nan 0.000 0.434 89 V N 0.623 120.521 119.914 -0.027 0.000 2.215 89 V HA -0.312 3.808 4.120 -0.001 0.000 0.249 89 V C 2.686 178.654 176.094 -0.210 0.000 1.054 89 V CA 2.351 64.602 62.300 -0.082 0.000 1.012 89 V CB -1.683 30.105 31.823 -0.058 0.000 0.639 89 V HN 0.702 nan 8.190 nan 0.000 0.448 90 G N 0.264 108.899 108.800 -0.275 0.000 2.732 90 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.222 90 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.222 90 G C 1.837 176.373 174.900 -0.606 0.000 1.203 90 G CA 2.691 47.520 45.100 -0.450 0.000 0.780 90 G HN 0.719 nan 8.290 nan 0.000 0.621 91 S N -0.364 114.754 115.700 -0.969 0.000 2.354 91 S HA 0.264 4.733 4.470 -0.001 0.000 0.219 91 S C 2.011 176.516 174.600 -0.158 0.000 1.035 91 S CA 1.975 59.897 58.200 -0.463 0.000 1.037 91 S CB -0.484 62.516 63.200 -0.333 0.000 0.956 91 S HN 1.711 nan 8.310 nan 0.000 0.428 92 G N 0.009 108.718 108.800 -0.151 0.000 3.859 92 G HA2 0.041 4.001 3.960 -0.001 0.000 0.220 92 G HA3 0.041 4.001 3.960 -0.001 0.000 0.220 92 G C 0.710 175.573 174.900 -0.062 0.000 0.892 92 G CA 0.032 45.084 45.100 -0.080 0.000 0.858 92 G HN 0.442 nan 8.290 nan 0.000 0.625 93 I N 1.162 121.691 120.570 -0.069 0.000 2.908 93 I HA 0.082 4.251 4.170 -0.001 0.000 0.271 93 I C 0.416 176.516 176.117 -0.029 0.000 1.275 93 I CA 1.366 62.642 61.300 -0.040 0.000 1.446 93 I CB -0.169 37.808 38.000 -0.039 0.000 1.092 93 I HN 0.116 nan 8.210 nan 0.000 0.482 94 I N 0.502 121.048 120.570 -0.040 0.000 2.627 94 I HA 0.157 4.326 4.170 -0.001 0.000 0.288 94 I C -0.745 175.347 176.117 -0.043 0.000 1.202 94 I CA -0.699 60.586 61.300 -0.024 0.000 1.050 94 I CB 1.806 39.805 38.000 -0.001 0.000 1.264 94 I HN -0.052 nan 8.210 nan 0.000 0.429 95 Q N 7.353 127.132 119.800 -0.034 0.000 2.267 95 Q HA 0.658 4.998 4.340 -0.001 0.000 0.255 95 Q C -0.852 175.118 176.000 -0.051 0.000 0.923 95 Q CA -0.110 55.667 55.803 -0.044 0.000 0.925 95 Q CB 2.472 31.191 28.738 -0.031 0.000 1.195 95 Q HN 0.591 nan 8.270 nan 0.000 0.417 96 M N 2.043 121.596 119.600 -0.078 0.000 2.296 96 M HA 0.052 4.532 4.480 -0.001 0.000 0.268 96 M C 0.250 176.483 176.300 -0.111 0.000 1.048 96 M CA -0.427 54.817 55.300 -0.093 0.000 0.966 96 M CB 2.119 34.641 32.600 -0.129 0.000 1.912 96 M HN 0.633 nan 8.290 nan 0.000 0.484 97 D N 3.366 123.717 120.400 -0.083 0.000 2.092 97 D HA -0.105 4.535 4.640 -0.001 0.000 0.193 97 D C 1.206 177.440 176.300 -0.109 0.000 0.994 97 D CA 2.158 56.110 54.000 -0.080 0.000 0.828 97 D CB 0.423 41.190 40.800 -0.055 0.000 0.963 97 D HN 0.792 nan 8.370 nan 0.000 0.450 98 L N -0.812 120.344 121.223 -0.112 0.000 5.060 98 L HA -0.292 4.047 4.340 -0.001 0.000 0.408 98 L C 1.759 178.570 176.870 -0.098 0.000 0.917 98 L CA 0.839 55.596 54.840 -0.138 0.000 1.627 98 L CB -1.940 39.977 42.059 -0.237 0.000 1.732 98 L HN 0.183 nan 8.230 nan 0.000 0.611 99 S N -1.063 114.592 115.700 -0.075 0.000 2.486 99 S HA 0.235 4.705 4.470 -0.001 0.000 0.220 99 S C 0.598 175.174 174.600 -0.040 0.000 1.011 99 S CA -0.087 58.079 58.200 -0.057 0.000 0.921 99 S CB 0.114 63.285 63.200 -0.049 0.000 0.785 99 S HN 0.270 nan 8.310 nan 0.000 0.517 100 I N 4.092 124.640 120.570 -0.037 0.000 2.342 100 I HA 0.347 4.517 4.170 -0.001 0.000 0.291 100 I C -1.194 174.913 176.117 -0.017 0.000 1.010 100 I CA -2.427 58.859 61.300 -0.024 0.000 1.308 100 I CB 1.157 39.145 38.000 -0.020 0.000 1.400 100 I HN -0.017 nan 8.210 nan 0.000 0.488 101 P HA -0.290 nan 4.420 nan 0.000 0.216 101 P C 1.187 178.492 177.300 0.008 0.000 1.167 101 P CA 1.679 64.779 63.100 -0.001 0.000 0.933 101 P CB 0.225 31.924 31.700 -0.001 0.000 0.793 102 E N -0.019 120.184 120.200 0.007 0.000 2.149 102 E HA -0.265 4.084 4.350 -0.001 0.000 0.215 102 E C 1.915 178.529 176.600 0.023 0.000 1.055 102 E CA 1.726 58.134 56.400 0.013 0.000 0.870 102 E CB -1.017 28.687 29.700 0.007 0.000 0.764 102 E HN 0.530 nan 8.360 nan 0.000 0.463 103 N N 0.115 118.822 118.700 0.012 0.000 2.013 103 N HA -0.159 4.580 4.740 -0.001 0.000 0.195 103 N C 2.050 177.599 175.510 0.065 0.000 1.051 103 N CA 1.091 54.152 53.050 0.018 0.000 0.851 103 N CB -0.233 38.236 38.487 -0.029 0.000 1.044 103 N HN 0.109 nan 8.380 nan 0.000 0.422 104 R N 1.063 121.592 120.500 0.048 0.000 2.115 104 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 104 R C 2.501 178.875 176.300 0.123 0.000 1.133 104 R CA 1.534 57.697 56.100 0.104 0.000 0.935 104 R CB -0.727 29.602 30.300 0.049 0.000 0.853 104 R HN 0.257 nan 8.270 nan 0.000 0.433 105 A N 1.516 124.376 122.820 0.066 0.000 1.896 105 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 105 A C 2.273 179.893 177.584 0.059 0.000 1.206 105 A CA 1.769 53.836 52.037 0.049 0.000 0.647 105 A CB -0.827 18.192 19.000 0.033 0.000 0.828 105 A HN 0.234 nan 8.150 nan 0.000 0.455 106 L N -2.661 118.608 121.223 0.076 0.000 2.005 106 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 106 L C 2.497 179.433 176.870 0.110 0.000 1.072 106 L CA 1.669 56.557 54.840 0.079 0.000 0.744 106 L CB -0.780 41.328 42.059 0.081 0.000 0.895 106 L HN 0.460 nan 8.230 nan 0.000 0.433 107 F N 1.241 121.186 119.950 -0.008 0.000 2.015 107 F HA -0.353 4.173 4.527 -0.001 0.000 0.297 107 F C 2.772 178.569 175.800 -0.005 0.000 1.141 107 F CA 2.152 60.146 58.000 -0.009 0.000 1.192 107 F CB -0.564 38.423 39.000 -0.023 0.000 0.957 107 F HN 0.001 nan 8.300 nan 0.000 0.491 108 Q N 0.283 120.080 119.800 -0.004 0.000 2.029 108 Q HA -0.150 4.189 4.340 -0.001 0.000 0.209 108 Q C 2.469 178.394 176.000 -0.125 0.000 0.999 108 Q CA 2.389 58.126 55.803 -0.111 0.000 0.857 108 Q CB -1.417 27.324 28.738 0.005 0.000 0.926 108 Q HN 0.563 nan 8.270 nan 0.000 0.415 109 G N -0.982 107.788 108.800 -0.051 0.000 2.450 109 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 109 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 109 G C 1.680 176.550 174.900 -0.050 0.000 1.130 109 G CA 0.983 46.060 45.100 -0.038 0.000 0.760 109 G HN 0.524 nan 8.290 nan 0.000 0.557 110 C N -0.420 118.840 119.300 -0.066 0.000 2.448 110 C HA 0.133 4.592 4.460 -0.001 0.000 0.280 110 C C 2.664 177.594 174.990 -0.100 0.000 1.398 110 C CA 1.110 60.094 59.018 -0.057 0.000 1.774 110 C CB -0.706 27.016 27.740 -0.030 0.000 1.888 110 C HN 0.576 nan 8.230 nan 0.000 0.519 111 Q N 0.061 119.744 119.800 -0.195 0.000 2.096 111 Q HA -0.115 4.224 4.340 -0.001 0.000 0.197 111 Q C 2.353 178.288 176.000 -0.109 0.000 0.964 111 Q CA 0.881 56.565 55.803 -0.198 0.000 0.838 111 Q CB -0.168 28.369 28.738 -0.335 0.000 0.906 111 Q HN 0.438 nan 8.270 nan 0.000 0.444 112 K N 0.780 121.116 120.400 -0.108 0.000 2.152 112 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 112 K C 1.937 178.514 176.600 -0.038 0.000 1.048 112 K CA 0.726 56.960 56.287 -0.088 0.000 0.933 112 K CB -0.246 32.199 32.500 -0.091 0.000 0.721 112 K HN 0.272 nan 8.250 nan 0.000 0.447 113 L N 0.694 121.909 121.223 -0.014 0.000 2.068 113 L HA -0.109 4.231 4.340 -0.001 0.000 0.204 113 L C 2.259 179.159 176.870 0.050 0.000 1.076 113 L CA 1.046 55.905 54.840 0.031 0.000 0.753 113 L CB -0.825 41.253 42.059 0.032 0.000 0.910 113 L HN 0.113 nan 8.230 nan 0.000 0.439 114 L N 0.391 121.633 121.223 0.032 0.000 2.127 114 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 114 L C 2.871 179.788 176.870 0.078 0.000 1.089 114 L CA 1.938 56.813 54.840 0.058 0.000 0.757 114 L CB -0.402 41.679 42.059 0.037 0.000 0.899 114 L HN 0.498 nan 8.230 nan 0.000 0.434 115 S N -1.080 114.648 115.700 0.045 0.000 2.371 115 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 115 S C 2.023 176.667 174.600 0.074 0.000 1.029 115 S CA 1.279 59.508 58.200 0.049 0.000 0.978 115 S CB -0.881 62.317 63.200 -0.003 0.000 0.833 115 S HN 0.451 nan 8.310 nan 0.000 0.466 116 I N 1.530 122.150 120.570 0.083 0.000 2.361 116 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 116 I C 2.327 178.592 176.117 0.246 0.000 1.133 116 I CA 1.135 62.522 61.300 0.144 0.000 1.413 116 I CB -0.477 37.629 38.000 0.177 0.000 1.073 116 I HN 0.298 nan 8.210 nan 0.000 0.424 117 I N 0.002 120.706 120.570 0.223 0.000 2.193 117 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 117 I C 2.485 178.777 176.117 0.291 0.000 1.084 117 I CA 1.122 62.587 61.300 0.274 0.000 1.365 117 I CB -0.295 37.814 38.000 0.182 0.000 1.064 117 I HN 0.182 nan 8.210 nan 0.000 0.410 118 M N -0.035 119.693 119.600 0.213 0.000 2.337 118 M HA -0.237 4.242 4.480 -0.001 0.000 0.261 118 M C 2.466 178.866 176.300 0.167 0.000 1.067 118 M CA 1.303 56.730 55.300 0.211 0.000 1.074 118 M CB -1.623 31.100 32.600 0.205 0.000 1.395 118 M HN 0.439 nan 8.290 nan 0.000 0.431 119 C N 0.033 119.390 119.300 0.096 0.000 2.413 119 C HA -0.202 4.257 4.460 -0.001 0.000 0.276 119 C C 2.609 177.510 174.990 -0.148 0.000 1.236 119 C CA 0.923 59.887 59.018 -0.089 0.000 1.735 119 C CB -1.222 26.348 27.740 -0.283 0.000 2.031 119 C HN 0.449 nan 8.230 nan 0.000 0.474 120 F N 0.318 120.309 119.950 0.068 0.000 2.187 120 F HA -0.043 4.484 4.527 -0.001 0.000 0.295 120 F C 2.296 178.124 175.800 0.046 0.000 1.091 120 F CA 0.982 59.009 58.000 0.046 0.000 1.308 120 F CB -1.187 37.841 39.000 0.046 0.000 1.030 120 F HN -0.026 nan 8.300 nan 0.000 0.487 121 V N 0.569 120.647 119.914 0.273 0.000 2.252 121 V HA -0.312 3.808 4.120 -0.001 0.000 0.249 121 V C 2.182 178.321 176.094 0.075 0.000 1.056 121 V CA 2.216 64.617 62.300 0.169 0.000 1.022 121 V CB -0.713 31.242 31.823 0.219 0.000 0.641 121 V HN 0.364 nan 8.190 nan 0.000 0.445 122 E N 0.166 120.432 120.200 0.110 0.000 2.208 122 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 122 E C 2.285 178.939 176.600 0.091 0.000 0.988 122 E CA 1.142 57.594 56.400 0.087 0.000 0.828 122 E CB -0.233 29.577 29.700 0.184 0.000 0.763 122 E HN 0.625 nan 8.360 nan 0.000 0.478 123 A N 1.232 124.091 122.820 0.064 0.000 1.897 123 A HA -0.084 4.236 4.320 -0.001 0.000 0.215 123 A C 2.535 180.181 177.584 0.103 0.000 1.181 123 A CA 0.831 52.903 52.037 0.058 0.000 0.620 123 A CB -0.522 18.472 19.000 -0.009 0.000 0.821 123 A HN 0.082 nan 8.150 nan 0.000 0.443 124 V N -0.384 119.577 119.914 0.079 0.000 2.244 124 V HA -0.232 3.887 4.120 -0.001 0.000 0.244 124 V C 2.493 178.584 176.094 -0.006 0.000 1.042 124 V CA 1.982 64.313 62.300 0.052 0.000 1.006 124 V CB -0.783 31.066 31.823 0.043 0.000 0.641 124 V HN 0.527 nan 8.190 nan 0.000 0.446 125 L N -1.150 120.015 121.223 -0.097 0.000 2.051 125 L HA -0.233 4.107 4.340 -0.001 0.000 0.214 125 L C 2.162 178.928 176.870 -0.173 0.000 1.076 125 L CA 2.174 56.868 54.840 -0.244 0.000 0.758 125 L CB -0.604 41.189 42.059 -0.444 0.000 0.890 125 L HN 0.249 nan 8.230 nan 0.000 0.433 126 F N -1.705 118.137 119.950 -0.181 0.000 2.102 126 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 126 F C 2.462 178.250 175.800 -0.019 0.000 1.105 126 F CA 1.899 59.803 58.000 -0.161 0.000 1.239 126 F CB -0.456 38.411 39.000 -0.222 0.000 0.991 126 F HN -0.034 nan 8.300 nan 0.000 0.474 127 V N -0.300 119.768 119.914 0.257 0.000 2.358 127 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 127 V C 2.339 178.508 176.094 0.124 0.000 1.047 127 V CA 2.229 64.704 62.300 0.291 0.000 1.035 127 V CB -1.085 30.875 31.823 0.229 0.000 0.658 127 V HN 0.398 nan 8.190 nan 0.000 0.452 128 G N -0.077 108.743 108.800 0.033 0.000 2.514 128 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 128 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 128 G C 1.721 176.584 174.900 -0.061 0.000 1.198 128 G CA 1.036 46.121 45.100 -0.025 0.000 0.780 128 G HN 0.923 nan 8.290 nan 0.000 0.565 129 A N 0.157 122.904 122.820 -0.123 0.000 2.285 129 A HA 0.340 4.659 4.320 -0.001 0.000 0.214 129 A C 1.992 179.504 177.584 -0.120 0.000 1.188 129 A CA 1.594 53.518 52.037 -0.188 0.000 0.707 129 A CB -0.975 17.847 19.000 -0.296 0.000 0.771 129 A HN 1.916 nan 8.150 nan 0.000 0.488 130 G N -2.115 106.675 108.800 -0.017 0.000 2.298 130 G HA2 0.022 3.981 3.960 -0.001 0.000 0.287 130 G HA3 0.022 3.981 3.960 -0.001 0.000 0.287 130 G C 0.788 175.727 174.900 0.066 0.000 1.075 130 G CA 0.585 45.706 45.100 0.035 0.000 0.960 130 G HN 1.488 nan 8.290 nan 0.000 0.502 131 A N -1.333 121.513 122.820 0.042 0.000 2.168 131 A HA 0.506 4.825 4.320 -0.001 0.000 0.215 131 A C 1.743 179.013 177.584 -0.525 0.000 1.152 131 A CA 1.850 53.779 52.037 -0.180 0.000 0.716 131 A CB -0.155 18.529 19.000 -0.526 0.000 0.794 131 A HN 0.737 nan 8.150 nan 0.000 0.465 132 F N -2.568 117.428 119.950 0.077 0.000 2.537 132 F HA 0.427 4.953 4.527 -0.001 0.000 0.277 132 F C 2.040 177.852 175.800 0.020 0.000 1.013 132 F CA 0.757 58.775 58.000 0.030 0.000 1.332 132 F CB 0.110 39.112 39.000 0.003 0.000 1.108 132 F HN 0.369 nan 8.300 nan 0.000 0.679 133 G N 1.088 110.002 108.800 0.190 0.000 2.992 133 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.229 133 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.229 133 G C 0.009 174.953 174.900 0.073 0.000 1.969 133 G CA -0.284 44.877 45.100 0.101 0.000 1.603 133 G HN 0.056 nan 8.290 nan 0.000 0.573 134 I N 2.885 123.492 120.570 0.061 0.000 2.573 134 I HA 0.177 4.346 4.170 -0.001 0.000 0.295 134 I C 0.691 176.824 176.117 0.027 0.000 1.141 134 I CA 0.035 61.353 61.300 0.030 0.000 1.364 134 I CB 0.494 38.501 38.000 0.011 0.000 1.447 134 I HN 0.189 nan 8.210 nan 0.000 0.571 135 L N 6.114 127.353 121.223 0.028 0.000 2.930 135 L HA 0.045 4.384 4.340 -0.001 0.000 0.250 135 L C 0.910 177.790 176.870 0.017 0.000 1.320 135 L CA 0.387 55.243 54.840 0.027 0.000 1.163 135 L CB -1.048 41.028 42.059 0.028 0.000 1.542 135 L HN 0.484 nan 8.230 nan 0.000 0.428 136 T N 1.161 115.719 114.554 0.007 0.000 2.734 136 T HA -0.007 4.343 4.350 -0.001 0.000 0.269 136 T C -1.187 173.524 174.700 0.018 0.000 0.964 136 T CA -0.702 61.401 62.100 0.006 0.000 1.226 136 T CB 0.244 69.110 68.868 -0.004 0.000 0.910 136 T HN 0.163 nan 8.240 nan 0.000 0.534 137 P HA -0.251 nan 4.420 nan 0.000 0.229 137 P C 1.448 178.788 177.300 0.066 0.000 1.152 137 P CA 0.825 63.946 63.100 0.035 0.000 0.915 137 P CB 0.087 31.791 31.700 0.008 0.000 0.784 138 L N -1.621 119.631 121.223 0.049 0.000 1.982 138 L HA -0.061 4.278 4.340 -0.001 0.000 0.206 138 L C 2.217 179.160 176.870 0.122 0.000 1.078 138 L CA 1.573 56.465 54.840 0.087 0.000 0.749 138 L CB -1.553 40.536 42.059 0.051 0.000 0.894 138 L HN -0.172 nan 8.230 nan 0.000 0.436 139 L N 0.322 121.572 121.223 0.044 0.000 2.089 139 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 139 L C 2.474 179.315 176.870 -0.047 0.000 1.079 139 L CA 2.172 56.996 54.840 -0.027 0.000 0.758 139 L CB -1.116 40.892 42.059 -0.085 0.000 0.891 139 L HN 0.432 nan 8.230 nan 0.000 0.433 140 A N -1.270 121.552 122.820 0.003 0.000 1.877 140 A HA -0.264 4.056 4.320 -0.001 0.000 0.216 140 A C 2.255 179.865 177.584 0.043 0.000 1.186 140 A CA 1.784 53.823 52.037 0.004 0.000 0.620 140 A CB -1.109 17.920 19.000 0.048 0.000 0.822 140 A HN 0.527 nan 8.150 nan 0.000 0.443 141 F N 0.746 120.679 119.950 -0.029 0.000 2.146 141 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 141 F C 1.916 177.712 175.800 -0.007 0.000 1.096 141 F CA 1.414 59.412 58.000 -0.004 0.000 1.275 141 F CB -0.215 38.786 39.000 0.002 0.000 1.008 141 F HN 0.122 nan 8.300 nan 0.000 0.480 142 L N -0.471 120.774 121.223 0.037 0.000 1.989 142 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 142 L C 2.444 179.212 176.870 -0.169 0.000 1.071 142 L CA 1.618 56.426 54.840 -0.053 0.000 0.749 142 L CB -1.247 40.853 42.059 0.069 0.000 0.890 142 L HN 0.060 nan 8.230 nan 0.000 0.431 143 V N 0.321 120.108 119.914 -0.210 0.000 2.233 143 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 143 V C 2.435 178.374 176.094 -0.258 0.000 1.050 143 V CA 1.951 64.054 62.300 -0.329 0.000 1.010 143 V CB -0.386 31.076 31.823 -0.601 0.000 0.637 143 V HN 0.305 nan 8.190 nan 0.000 0.444 144 I N -0.361 120.087 120.570 -0.203 0.000 2.113 144 I HA -0.328 3.842 4.170 -0.001 0.000 0.242 144 I C 2.430 178.453 176.117 -0.156 0.000 1.057 144 I CA 1.718 62.942 61.300 -0.127 0.000 1.314 144 I CB -0.438 37.517 38.000 -0.074 0.000 1.022 144 I HN 0.260 nan 8.210 nan 0.000 0.408 145 I N 0.611 121.020 120.570 -0.269 0.000 2.118 145 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 145 I C 2.640 178.693 176.117 -0.106 0.000 1.070 145 I CA 1.809 62.973 61.300 -0.226 0.000 1.327 145 I CB -1.418 36.346 38.000 -0.392 0.000 1.034 145 I HN 0.412 nan 8.210 nan 0.000 0.405 146 Q N 0.197 119.934 119.800 -0.105 0.000 1.948 146 Q HA -0.204 4.135 4.340 -0.001 0.000 0.205 146 Q C 2.305 178.280 176.000 -0.042 0.000 0.992 146 Q CA 1.470 57.253 55.803 -0.033 0.000 0.849 146 Q CB -0.216 28.489 28.738 -0.055 0.000 0.918 146 Q HN 0.333 nan 8.270 nan 0.000 0.421 147 I N 1.180 121.690 120.570 -0.101 0.000 2.093 147 I HA -0.383 3.786 4.170 -0.001 0.000 0.239 147 I C 2.481 178.509 176.117 -0.149 0.000 1.026 147 I CA 2.013 63.244 61.300 -0.115 0.000 1.295 147 I CB -1.647 36.293 38.000 -0.099 0.000 1.007 147 I HN 0.286 nan 8.210 nan 0.000 0.401 148 A N 0.128 122.828 122.820 -0.200 0.000 1.917 148 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 148 A C 2.284 179.698 177.584 -0.284 0.000 1.182 148 A CA 1.952 53.759 52.037 -0.384 0.000 0.633 148 A CB -1.115 17.419 19.000 -0.776 0.000 0.819 148 A HN 0.424 nan 8.150 nan 0.000 0.448 149 F N 1.046 120.828 119.950 -0.281 0.000 2.186 149 F HA 0.040 4.567 4.527 -0.001 0.000 0.299 149 F C 2.325 178.053 175.800 -0.120 0.000 1.090 149 F CA 0.997 58.895 58.000 -0.170 0.000 1.307 149 F CB -0.771 38.166 39.000 -0.105 0.000 1.019 149 F HN 0.198 nan 8.300 nan 0.000 0.489 150 G N -1.330 107.347 108.800 -0.205 0.000 2.422 150 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 150 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 150 G C 1.909 176.645 174.900 -0.273 0.000 1.146 150 G CA 0.965 45.906 45.100 -0.265 0.000 0.769 150 G HN 0.396 nan 8.290 nan 0.000 0.547 151 S N -0.077 115.490 115.700 -0.222 0.000 2.395 151 S HA 0.076 4.546 4.470 -0.001 0.000 0.225 151 S C 2.297 176.805 174.600 -0.154 0.000 1.027 151 S CA 0.245 58.345 58.200 -0.167 0.000 0.965 151 S CB -0.141 62.982 63.200 -0.129 0.000 0.812 151 S HN 0.380 nan 8.310 nan 0.000 0.482 152 I N 1.410 121.863 120.570 -0.196 0.000 2.208 152 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 152 I C 1.944 178.028 176.117 -0.056 0.000 1.097 152 I CA 1.157 62.405 61.300 -0.087 0.000 1.363 152 I CB -0.416 37.566 38.000 -0.030 0.000 1.051 152 I HN 0.296 nan 8.210 nan 0.000 0.413 153 I N 0.116 120.502 120.570 -0.306 0.000 2.127 153 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 153 I C 2.512 178.605 176.117 -0.039 0.000 1.075 153 I CA 1.327 62.495 61.300 -0.220 0.000 1.334 153 I CB -0.384 37.392 38.000 -0.372 0.000 1.040 153 I HN 0.202 nan 8.210 nan 0.000 0.405 154 L N 0.721 121.889 121.223 -0.092 0.000 2.129 154 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 154 L C 2.294 179.229 176.870 0.108 0.000 1.087 154 L CA 1.805 56.639 54.840 -0.010 0.000 0.757 154 L CB -0.530 41.457 42.059 -0.121 0.000 0.896 154 L HN 0.187 nan 8.230 nan 0.000 0.434 155 I N -2.683 117.894 120.570 0.012 0.000 2.252 155 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 155 I C 2.091 178.107 176.117 -0.169 0.000 1.102 155 I CA 1.252 62.501 61.300 -0.084 0.000 1.385 155 I CB -0.424 37.469 38.000 -0.178 0.000 1.064 155 I HN 0.186 nan 8.210 nan 0.000 0.414 156 Y N 0.710 121.004 120.300 -0.010 0.000 2.263 156 Y HA -0.093 4.457 4.550 -0.001 0.000 0.292 156 Y C 2.447 178.346 175.900 -0.002 0.000 1.130 156 Y CA 1.006 59.097 58.100 -0.015 0.000 1.179 156 Y CB -0.197 38.243 38.460 -0.032 0.000 0.998 156 Y HN 0.035 nan 8.280 nan 0.000 0.532 157 L N -0.169 121.158 121.223 0.173 0.000 2.083 157 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 157 L C 2.152 179.083 176.870 0.100 0.000 1.083 157 L CA 1.706 56.649 54.840 0.173 0.000 0.752 157 L CB -0.566 41.667 42.059 0.289 0.000 0.899 157 L HN 0.263 nan 8.230 nan 0.000 0.433 158 D N 0.459 120.912 120.400 0.088 0.000 2.106 158 D HA -0.260 4.380 4.640 -0.001 0.000 0.191 158 D C 1.955 178.196 176.300 -0.098 0.000 0.997 158 D CA 1.737 55.694 54.000 -0.071 0.000 0.834 158 D CB 0.017 40.791 40.800 -0.044 0.000 0.956 158 D HN 0.278 nan 8.370 nan 0.000 0.448 159 E N -0.277 119.875 120.200 -0.080 0.000 2.097 159 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 159 E C 2.491 179.056 176.600 -0.057 0.000 1.000 159 E CA 0.954 57.310 56.400 -0.074 0.000 0.804 159 E CB -0.179 29.477 29.700 -0.072 0.000 0.740 159 E HN 0.503 nan 8.360 nan 0.000 0.454 160 I N 0.735 121.263 120.570 -0.069 0.000 2.163 160 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 160 I C 2.443 178.494 176.117 -0.111 0.000 1.085 160 I CA 0.930 62.133 61.300 -0.162 0.000 1.347 160 I CB -0.384 37.504 38.000 -0.187 0.000 1.044 160 I HN -0.010 nan 8.210 nan 0.000 0.408 161 V N 0.188 120.050 119.914 -0.087 0.000 2.295 161 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 161 V C 2.391 178.431 176.094 -0.091 0.000 1.049 161 V CA 2.124 64.370 62.300 -0.091 0.000 1.024 161 V CB -0.735 30.987 31.823 -0.168 0.000 0.648 161 V HN 0.372 nan 8.190 nan 0.000 0.447 162 S N -0.750 114.892 115.700 -0.097 0.000 2.500 162 S HA -0.132 4.337 4.470 -0.001 0.000 0.239 162 S C 1.690 176.246 174.600 -0.073 0.000 0.989 162 S CA 1.281 59.430 58.200 -0.085 0.000 0.951 162 S CB -0.172 62.978 63.200 -0.083 0.000 0.759 162 S HN 0.672 nan 8.310 nan 0.000 0.523 163 K N -1.468 118.903 120.400 -0.050 0.000 2.504 163 K HA 0.218 4.538 4.320 -0.001 0.000 0.203 163 K C 0.363 176.792 176.600 -0.284 0.000 1.350 163 K CA 0.260 56.487 56.287 -0.100 0.000 0.953 163 K CB 0.375 32.892 32.500 0.028 0.000 1.243 163 K HN 0.253 nan 8.250 nan 0.000 0.534 164 Y N 0.189 120.277 120.300 -0.354 0.000 2.453 164 Y HA 0.335 4.884 4.550 -0.001 0.000 0.247 164 Y C 1.011 176.759 175.900 -0.252 0.000 1.124 164 Y CA -0.514 57.300 58.100 -0.475 0.000 1.243 164 Y CB 1.313 39.039 38.460 -1.225 0.000 1.213 164 Y HN -0.001 nan 8.280 nan 0.000 0.523 165 G N -0.256 108.521 108.800 -0.038 0.000 3.209 165 G HA2 0.605 4.564 3.960 -0.001 0.000 0.236 165 G HA3 0.605 4.564 3.960 -0.001 0.000 0.236 165 G C -1.125 173.734 174.900 -0.068 0.000 1.329 165 G CA -0.819 44.271 45.100 -0.016 0.000 1.015 165 G HN -0.050 nan 8.290 nan 0.000 0.571 166 I N 0.974 121.495 120.570 -0.082 0.000 2.359 166 I HA 0.534 4.704 4.170 -0.001 0.000 0.294 166 I C 1.049 177.120 176.117 -0.076 0.000 0.987 166 I CA 0.521 61.779 61.300 -0.070 0.000 1.225 166 I CB 1.075 39.033 38.000 -0.071 0.000 1.366 166 I HN 1.059 nan 8.210 nan 0.000 0.466 167 G N 5.076 113.836 108.800 -0.066 0.000 2.539 167 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.256 167 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.256 167 G C -0.217 174.611 174.900 -0.119 0.000 1.233 167 G CA -0.016 45.032 45.100 -0.087 0.000 0.936 167 G HN 0.958 nan 8.290 nan 0.000 0.571 168 S N -1.503 114.099 115.700 -0.163 0.000 2.745 168 S HA 0.782 5.252 4.470 -0.001 0.000 0.306 168 S C 1.289 175.676 174.600 -0.355 0.000 1.137 168 S CA 0.357 58.434 58.200 -0.204 0.000 0.900 168 S CB 1.427 64.531 63.200 -0.159 0.000 1.176 168 S HN 2.147 nan 8.310 nan 0.000 0.520 169 G N 0.363 108.910 108.800 -0.421 0.000 2.417 169 G HA2 0.062 4.022 3.960 -0.001 0.000 0.212 169 G HA3 0.062 4.022 3.960 -0.001 0.000 0.212 169 G C 1.079 175.476 174.900 -0.838 0.000 1.187 169 G CA 0.603 45.199 45.100 -0.840 0.000 0.804 169 G HN 0.587 nan 8.290 nan 0.000 0.534 170 I N 2.137 122.491 120.570 -0.359 0.000 2.185 170 I HA -0.108 4.062 4.170 -0.001 0.000 0.246 170 I C 2.955 178.940 176.117 -0.221 0.000 1.088 170 I CA 1.523 62.714 61.300 -0.183 0.000 1.347 170 I CB -0.782 37.144 38.000 -0.124 0.000 1.041 170 I HN 0.185 nan 8.210 nan 0.000 0.415 171 G N 0.204 108.851 108.800 -0.255 0.000 2.434 171 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.214 171 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.214 171 G C 1.721 176.471 174.900 -0.250 0.000 1.202 171 G CA 0.535 45.508 45.100 -0.210 0.000 0.788 171 G HN 0.320 nan 8.290 nan 0.000 0.539 172 L N -0.326 120.668 121.223 -0.381 0.000 1.978 172 L HA -0.152 4.188 4.340 -0.001 0.000 0.218 172 L C 2.915 179.567 176.870 -0.365 0.000 1.075 172 L CA 1.868 56.467 54.840 -0.400 0.000 0.767 172 L CB -0.461 41.248 42.059 -0.583 0.000 0.890 172 L HN 0.326 nan 8.230 nan 0.000 0.434 173 F N -0.252 119.420 119.950 -0.463 0.000 2.091 173 F HA -0.346 4.180 4.527 -0.001 0.000 0.299 173 F C 2.540 178.081 175.800 -0.432 0.000 1.103 173 F CA 1.074 58.637 58.000 -0.728 0.000 1.228 173 F CB -0.327 38.333 39.000 -0.567 0.000 0.984 173 F HN 0.109 nan 8.300 nan 0.000 0.477 174 I N 0.142 120.669 120.570 -0.072 0.000 2.142 174 I HA -0.328 3.841 4.170 -0.001 0.000 0.240 174 I C 2.760 178.862 176.117 -0.024 0.000 1.078 174 I CA 1.207 62.480 61.300 -0.044 0.000 1.343 174 I CB -0.721 37.240 38.000 -0.065 0.000 1.046 174 I HN 0.121 nan 8.210 nan 0.000 0.405 175 A N 0.839 123.631 122.820 -0.047 0.000 1.851 175 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 175 A C 2.574 180.185 177.584 0.045 0.000 1.195 175 A CA 2.119 54.157 52.037 0.001 0.000 0.622 175 A CB -1.124 17.867 19.000 -0.016 0.000 0.831 175 A HN 0.443 nan 8.150 nan 0.000 0.444 176 A N -0.572 122.241 122.820 -0.012 0.000 1.903 176 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 176 A C 2.491 180.257 177.584 0.303 0.000 1.191 176 A CA 2.526 54.611 52.037 0.080 0.000 0.638 176 A CB -1.654 17.171 19.000 -0.291 0.000 0.823 176 A HN 0.902 nan 8.150 nan 0.000 0.451 177 G N -0.712 108.216 108.800 0.214 0.000 2.480 177 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 177 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 177 G C 1.557 176.592 174.900 0.224 0.000 1.200 177 G CA 1.529 46.817 45.100 0.314 0.000 0.782 177 G HN 0.377 nan 8.290 nan 0.000 0.554 178 V N 1.121 121.127 119.914 0.153 0.000 2.231 178 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 178 V C 3.180 179.372 176.094 0.164 0.000 1.054 178 V CA 2.460 64.842 62.300 0.137 0.000 1.015 178 V CB -0.887 31.001 31.823 0.108 0.000 0.638 178 V HN 0.403 nan 8.190 nan 0.000 0.444 179 S N -0.819 114.989 115.700 0.181 0.000 2.365 179 S HA -0.364 4.105 4.470 -0.001 0.000 0.225 179 S C 1.989 176.725 174.600 0.228 0.000 1.039 179 S CA 2.167 60.494 58.200 0.212 0.000 1.033 179 S CB -0.465 62.836 63.200 0.168 0.000 0.887 179 S HN 0.708 nan 8.310 nan 0.000 0.447 180 Q N 0.531 120.446 119.800 0.191 0.000 2.061 180 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 180 Q C 2.067 178.127 176.000 0.101 0.000 0.984 180 Q CA 1.852 57.704 55.803 0.082 0.000 0.846 180 Q CB -0.466 28.299 28.738 0.045 0.000 0.902 180 Q HN 0.487 nan 8.270 nan 0.000 0.421 181 T N 1.701 116.323 114.554 0.112 0.000 2.607 181 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 181 T C 1.910 176.642 174.700 0.053 0.000 1.049 181 T CA 1.755 63.896 62.100 0.068 0.000 1.162 181 T CB -0.348 68.568 68.868 0.080 0.000 0.863 181 T HN 0.300 nan 8.240 nan 0.000 0.424 182 I N -0.054 120.573 120.570 0.096 0.000 2.113 182 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 182 I C 2.124 178.217 176.117 -0.039 0.000 1.064 182 I CA 1.761 63.083 61.300 0.036 0.000 1.320 182 I CB -0.473 37.571 38.000 0.074 0.000 1.028 182 I HN 0.196 nan 8.210 nan 0.000 0.406 183 F N 0.050 119.956 119.950 -0.075 0.000 2.134 183 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 183 F C 2.431 178.144 175.800 -0.145 0.000 1.097 183 F CA 1.348 59.283 58.000 -0.109 0.000 1.264 183 F CB -0.436 38.513 39.000 -0.085 0.000 1.001 183 F HN -0.186 nan 8.300 nan 0.000 0.479 184 V N -0.674 119.265 119.914 0.041 0.000 2.379 184 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 184 V C 2.517 178.516 176.094 -0.159 0.000 1.044 184 V CA 1.901 64.168 62.300 -0.054 0.000 1.036 184 V CB -1.268 30.521 31.823 -0.057 0.000 0.664 184 V HN 0.442 nan 8.190 nan 0.000 0.453 185 G N -1.169 107.517 108.800 -0.190 0.000 2.679 185 G HA2 0.097 4.056 3.960 -0.001 0.000 0.212 185 G HA3 0.097 4.056 3.960 -0.001 0.000 0.212 185 G C 1.370 176.011 174.900 -0.432 0.000 1.137 185 G CA 0.997 45.885 45.100 -0.352 0.000 0.787 185 G HN 0.587 nan 8.290 nan 0.000 0.534 186 A N -0.019 122.594 122.820 -0.346 0.000 1.969 186 A HA 0.462 4.782 4.320 -0.001 0.000 0.205 186 A C 1.743 178.956 177.584 -0.619 0.000 1.364 186 A CA 0.192 51.985 52.037 -0.406 0.000 0.756 186 A CB 0.168 18.921 19.000 -0.412 0.000 0.988 186 A HN 0.224 nan 8.150 nan 0.000 0.490 187 L N 0.335 121.236 121.223 -0.537 0.000 2.769 187 L HA 0.324 4.663 4.340 -0.001 0.000 0.240 187 L C 1.225 177.965 176.870 -0.216 0.000 1.163 187 L CA -0.174 54.305 54.840 -0.601 0.000 0.962 187 L CB 0.058 41.916 42.059 -0.334 0.000 1.258 187 L HN 0.358 nan 8.230 nan 0.000 0.513 188 G N 0.634 109.323 108.800 -0.186 0.000 2.588 188 G HA2 0.227 4.186 3.960 -0.001 0.000 0.278 188 G HA3 0.227 4.186 3.960 -0.001 0.000 0.278 188 G C -1.914 173.014 174.900 0.048 0.000 1.307 188 G CA -0.743 44.329 45.100 -0.047 0.000 1.016 188 G HN -0.051 nan 8.290 nan 0.000 0.503 189 P HA 0.034 nan 4.420 nan 0.000 0.226 189 P C 0.945 178.293 177.300 0.079 0.000 1.153 189 P CA 0.846 64.014 63.100 0.113 0.000 0.777 189 P CB 0.395 32.130 31.700 0.059 0.000 0.794 190 E N -0.831 119.364 120.200 -0.008 0.000 2.499 190 E HA 0.182 4.532 4.350 -0.001 0.000 0.199 190 E C 0.867 177.384 176.600 -0.140 0.000 1.016 190 E CA -0.120 56.247 56.400 -0.055 0.000 0.933 190 E CB -0.091 29.559 29.700 -0.083 0.000 1.050 190 E HN 0.060 nan 8.360 nan 0.000 0.462 191 G N 0.560 109.282 108.800 -0.130 0.000 2.254 191 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.253 191 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.253 191 G C 0.595 175.394 174.900 -0.169 0.000 1.246 191 G CA -0.022 44.905 45.100 -0.288 0.000 0.946 191 G HN 0.247 nan 8.290 nan 0.000 0.474 192 Y N 1.915 122.099 120.300 -0.192 0.000 2.102 192 Y HA -0.276 4.274 4.550 -0.001 0.000 0.280 192 Y C 2.745 178.603 175.900 -0.069 0.000 1.178 192 Y CA 1.034 59.046 58.100 -0.146 0.000 1.146 192 Y CB -0.142 38.262 38.460 -0.093 0.000 0.968 192 Y HN 0.515 nan 8.280 nan 0.000 0.504 193 L N -0.842 120.369 121.223 -0.020 0.000 2.081 193 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 193 L C 2.159 179.157 176.870 0.214 0.000 1.080 193 L CA 1.678 56.480 54.840 -0.064 0.000 0.754 193 L CB -0.359 41.427 42.059 -0.454 0.000 0.893 193 L HN 0.383 nan 8.230 nan 0.000 0.433 194 W N -0.317 121.029 121.300 0.076 0.000 2.407 194 W HA -0.151 4.509 4.660 -0.001 0.000 0.305 194 W C 2.583 179.144 176.519 0.069 0.000 1.196 194 W CA 0.004 57.382 57.345 0.055 0.000 1.311 194 W CB -0.066 29.398 29.460 0.008 0.000 1.135 194 W HN -0.032 nan 8.180 nan 0.000 0.514 195 K N 0.157 120.716 120.400 0.265 0.000 2.020 195 K HA -0.256 4.063 4.320 -0.001 0.000 0.212 195 K C 1.814 178.622 176.600 0.345 0.000 1.050 195 K CA 1.962 58.311 56.287 0.102 0.000 0.929 195 K CB -0.978 31.262 32.500 -0.432 0.000 0.714 195 K HN 0.052 nan 8.250 nan 0.000 0.443 196 F N 2.308 122.429 119.950 0.285 0.000 2.065 196 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 196 F C 2.008 177.938 175.800 0.217 0.000 1.112 196 F CA 1.431 59.614 58.000 0.305 0.000 1.212 196 F CB -0.455 38.672 39.000 0.213 0.000 0.975 196 F HN -0.049 nan 8.300 nan 0.000 0.476 197 L N 0.090 121.480 121.223 0.278 0.000 1.997 197 L HA -0.361 3.979 4.340 -0.001 0.000 0.216 197 L C 2.350 179.225 176.870 0.007 0.000 1.074 197 L CA 2.136 57.049 54.840 0.121 0.000 0.763 197 L CB -1.124 41.076 42.059 0.235 0.000 0.890 197 L HN 0.300 nan 8.230 nan 0.000 0.434 198 N N -0.150 118.590 118.700 0.067 0.000 2.060 198 N HA -0.215 4.525 4.740 -0.001 0.000 0.195 198 N C 1.770 177.270 175.510 -0.018 0.000 1.028 198 N CA 2.062 55.131 53.050 0.030 0.000 0.861 198 N CB -0.121 38.408 38.487 0.070 0.000 1.029 198 N HN 0.125 nan 8.380 nan 0.000 0.428 199 S N -0.569 115.109 115.700 -0.036 0.000 2.442 199 S HA 0.040 4.509 4.470 -0.001 0.000 0.236 199 S C 1.463 175.926 174.600 -0.229 0.000 1.007 199 S CA 0.403 58.534 58.200 -0.116 0.000 0.965 199 S CB -0.136 62.989 63.200 -0.124 0.000 0.773 199 S HN 0.359 nan 8.310 nan 0.000 0.504 200 L N 0.671 121.716 121.223 -0.296 0.000 2.612 200 L HA 0.284 4.623 4.340 -0.001 0.000 0.230 200 L C 0.861 177.658 176.870 -0.122 0.000 1.140 200 L CA 0.487 55.170 54.840 -0.262 0.000 0.896 200 L CB -0.021 41.858 42.059 -0.300 0.000 1.065 200 L HN 0.347 nan 8.230 nan 0.000 0.447 201 I N -1.821 118.696 120.570 -0.089 0.000 4.227 201 I HA 0.025 4.194 4.170 -0.001 0.000 0.334 201 I C 1.126 177.218 176.117 -0.042 0.000 1.341 201 I CA 0.071 61.341 61.300 -0.051 0.000 1.123 201 I CB 0.443 38.422 38.000 -0.036 0.000 1.097 201 I HN 0.133 nan 8.210 nan 0.000 0.399 202 Q N 0.936 120.706 119.800 -0.050 0.000 2.159 202 Q HA 0.284 4.624 4.340 -0.001 0.000 0.217 202 Q C 1.423 177.398 176.000 -0.042 0.000 0.818 202 Q CA 0.434 56.215 55.803 -0.036 0.000 1.008 202 Q CB 1.212 29.937 28.738 -0.023 0.000 1.148 202 Q HN 0.511 nan 8.270 nan 0.000 0.491 203 G N 1.143 109.909 108.800 -0.057 0.000 2.200 203 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.268 203 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.268 203 G C 0.454 175.320 174.900 -0.056 0.000 0.986 203 G CA 0.799 45.867 45.100 -0.053 0.000 0.677 203 G HN 0.282 nan 8.290 nan 0.000 0.532 204 V N 0.543 120.416 119.914 -0.067 0.000 2.592 204 V HA 0.261 4.380 4.120 -0.001 0.000 0.278 204 V C -1.904 174.134 176.094 -0.094 0.000 1.087 204 V CA -1.377 60.885 62.300 -0.064 0.000 1.282 204 V CB 0.974 32.770 31.823 -0.044 0.000 1.543 204 V HN 0.097 nan 8.190 nan 0.000 0.606 205 P HA -0.022 nan 4.420 nan 0.000 0.257 205 P C 0.142 177.402 177.300 -0.066 0.000 1.189 205 P CA 0.572 63.573 63.100 -0.165 0.000 0.780 205 P CB 0.095 31.717 31.700 -0.130 0.000 0.772 206 N N 4.514 123.145 118.700 -0.115 0.000 2.868 206 N HA 0.071 4.811 4.740 -0.001 0.000 0.252 206 N C 1.272 176.721 175.510 -0.102 0.000 1.130 206 N CA -0.165 52.749 53.050 -0.228 0.000 1.026 206 N CB -0.016 38.108 38.487 -0.605 0.000 1.335 206 N HN 0.253 nan 8.380 nan 0.000 0.516 207 I N 1.356 121.954 120.570 0.046 0.000 2.191 207 I HA -0.391 3.779 4.170 -0.001 0.000 0.248 207 I C 1.475 177.571 176.117 -0.036 0.000 1.061 207 I CA 1.464 62.812 61.300 0.080 0.000 1.329 207 I CB -0.271 37.740 38.000 0.019 0.000 1.024 207 I HN 0.478 nan 8.210 nan 0.000 0.423 208 E N -0.261 119.868 120.200 -0.119 0.000 2.492 208 E HA -0.211 4.139 4.350 -0.001 0.000 0.204 208 E C 1.588 178.154 176.600 -0.058 0.000 1.073 208 E CA 0.996 57.318 56.400 -0.130 0.000 0.887 208 E CB -0.158 29.455 29.700 -0.145 0.000 0.813 208 E HN 0.699 nan 8.360 nan 0.000 0.562 209 Y N -1.416 118.834 120.300 -0.084 0.000 2.507 209 Y HA 0.079 4.629 4.550 -0.001 0.000 0.263 209 Y C 2.004 177.778 175.900 -0.209 0.000 1.093 209 Y CA -0.532 57.502 58.100 -0.111 0.000 1.285 209 Y CB 0.716 39.294 38.460 0.197 0.000 1.115 209 Y HN 0.105 nan 8.280 nan 0.000 0.533 210 I N -0.702 119.748 120.570 -0.200 0.000 4.139 210 I HA 0.129 4.298 4.170 -0.001 0.000 0.320 210 I C 2.214 178.134 176.117 -0.328 0.000 1.290 210 I CA 0.523 61.516 61.300 -0.512 0.000 1.253 210 I CB -0.403 36.713 38.000 -1.473 0.000 1.122 210 I HN 0.053 nan 8.210 nan 0.000 0.421 211 A N 3.318 125.997 122.820 -0.235 0.000 1.869 211 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 211 A C -0.015 177.499 177.584 -0.117 0.000 1.203 211 A CA 2.374 54.319 52.037 -0.153 0.000 0.638 211 A CB -2.317 16.617 19.000 -0.110 0.000 0.831 211 A HN 0.336 nan 8.150 nan 0.000 0.450 212 P HA -0.162 nan 4.420 nan 0.000 0.215 212 P C 1.579 178.868 177.300 -0.019 0.000 1.153 212 P CA 1.386 64.460 63.100 -0.043 0.000 0.853 212 P CB -0.280 31.391 31.700 -0.048 0.000 0.788 213 I N -0.714 119.824 120.570 -0.053 0.000 2.361 213 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 213 I C 2.675 178.740 176.117 -0.087 0.000 1.133 213 I CA 1.244 62.502 61.300 -0.071 0.000 1.413 213 I CB -0.601 37.328 38.000 -0.118 0.000 1.073 213 I HN -0.135 nan 8.210 nan 0.000 0.424 214 I N 0.910 121.418 120.570 -0.103 0.000 2.142 214 I HA -0.200 3.969 4.170 -0.001 0.000 0.240 214 I C 2.816 178.912 176.117 -0.036 0.000 1.078 214 I CA 1.653 62.904 61.300 -0.082 0.000 1.343 214 I CB -1.146 36.800 38.000 -0.091 0.000 1.046 214 I HN 0.244 nan 8.210 nan 0.000 0.405 215 G N 0.687 109.475 108.800 -0.020 0.000 2.529 215 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 215 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 215 G C 1.620 176.536 174.900 0.026 0.000 1.177 215 G CA 1.797 46.903 45.100 0.010 0.000 0.773 215 G HN 0.317 nan 8.290 nan 0.000 0.573 216 T N 1.454 116.024 114.554 0.026 0.000 2.624 216 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 216 T C 2.373 177.110 174.700 0.061 0.000 1.041 216 T CA 1.454 63.580 62.100 0.043 0.000 1.159 216 T CB -0.269 68.603 68.868 0.006 0.000 0.863 216 T HN 0.302 nan 8.240 nan 0.000 0.434 217 I N 0.319 120.892 120.570 0.006 0.000 2.163 217 I HA -0.167 4.002 4.170 -0.001 0.000 0.243 217 I C 2.351 178.533 176.117 0.107 0.000 1.085 217 I CA 1.327 62.635 61.300 0.015 0.000 1.347 217 I CB -0.480 37.496 38.000 -0.040 0.000 1.044 217 I HN 0.229 nan 8.210 nan 0.000 0.408 218 I N 0.133 120.739 120.570 0.060 0.000 2.058 218 I HA -0.305 3.864 4.170 -0.001 0.000 0.235 218 I C 2.607 178.770 176.117 0.076 0.000 1.053 218 I CA 1.567 62.901 61.300 0.057 0.000 1.313 218 I CB -0.454 37.559 38.000 0.021 0.000 1.039 218 I HN -0.008 nan 8.210 nan 0.000 0.396 219 V N 1.012 120.957 119.914 0.051 0.000 2.313 219 V HA -0.375 3.744 4.120 -0.001 0.000 0.253 219 V C 2.221 178.349 176.094 0.056 0.000 1.070 219 V CA 2.466 64.781 62.300 0.024 0.000 1.057 219 V CB -0.873 30.953 31.823 0.005 0.000 0.653 219 V HN 0.407 nan 8.190 nan 0.000 0.450 220 F N 0.248 120.186 119.950 -0.019 0.000 2.011 220 F HA -0.264 4.263 4.527 -0.001 0.000 0.296 220 F C 2.188 177.990 175.800 0.003 0.000 1.144 220 F CA 2.212 60.208 58.000 -0.008 0.000 1.185 220 F CB -0.525 38.472 39.000 -0.005 0.000 0.961 220 F HN 0.018 nan 8.300 nan 0.000 0.485 221 L N -0.046 121.320 121.223 0.238 0.000 2.051 221 L HA -0.331 4.009 4.340 -0.001 0.000 0.214 221 L C 2.728 179.599 176.870 0.002 0.000 1.076 221 L CA 2.092 56.999 54.840 0.113 0.000 0.758 221 L CB -0.712 41.458 42.059 0.185 0.000 0.890 221 L HN 0.465 nan 8.230 nan 0.000 0.433 222 M N -0.597 119.009 119.600 0.009 0.000 2.086 222 M HA -0.197 4.283 4.480 -0.001 0.000 0.261 222 M C 2.214 178.524 176.300 0.017 0.000 1.067 222 M CA 1.862 57.172 55.300 0.017 0.000 1.116 222 M CB -0.036 32.555 32.600 -0.015 0.000 1.348 222 M HN 0.046 nan 8.290 nan 0.000 0.407 223 V N 0.171 120.032 119.914 -0.089 0.000 2.427 223 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 223 V C 2.436 178.437 176.094 -0.156 0.000 1.051 223 V CA 1.508 63.731 62.300 -0.128 0.000 1.048 223 V CB -0.533 31.188 31.823 -0.171 0.000 0.666 223 V HN 0.424 nan 8.190 nan 0.000 0.456 224 V N -0.865 118.876 119.914 -0.288 0.000 2.332 224 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 224 V C 2.164 178.172 176.094 -0.143 0.000 1.055 224 V CA 2.522 64.631 62.300 -0.319 0.000 1.038 224 V CB -0.833 30.728 31.823 -0.437 0.000 0.651 224 V HN 0.634 nan 8.190 nan 0.000 0.450 225 Y N 1.423 121.650 120.300 -0.122 0.000 2.053 225 Y HA -0.340 4.209 4.550 -0.001 0.000 0.277 225 Y C 2.456 178.377 175.900 0.036 0.000 1.159 225 Y CA 2.006 60.088 58.100 -0.030 0.000 1.125 225 Y CB -0.746 37.722 38.460 0.013 0.000 0.969 225 Y HN 0.160 nan 8.280 nan 0.000 0.492 226 A N -0.091 122.851 122.820 0.203 0.000 1.986 226 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 226 A C 2.007 179.649 177.584 0.098 0.000 1.171 226 A CA 1.898 54.105 52.037 0.282 0.000 0.640 226 A CB -0.619 18.574 19.000 0.321 0.000 0.811 226 A HN 0.557 nan 8.150 nan 0.000 0.451 227 E N -1.144 119.034 120.200 -0.036 0.000 2.511 227 E HA -0.030 4.319 4.350 -0.001 0.000 0.196 227 E C 1.044 177.567 176.600 -0.128 0.000 1.066 227 E CA 0.388 56.739 56.400 -0.083 0.000 0.871 227 E CB -0.194 29.400 29.700 -0.178 0.000 0.863 227 E HN 0.668 nan 8.360 nan 0.000 0.520 228 C N -0.333 118.857 119.300 -0.183 0.000 3.230 228 C HA 0.316 4.775 4.460 -0.001 0.000 0.300 228 C C 1.050 175.925 174.990 -0.192 0.000 1.292 228 C CA -0.524 58.367 59.018 -0.211 0.000 1.707 228 C CB -0.381 27.183 27.740 -0.293 0.000 2.181 228 C HN 0.244 nan 8.230 nan 0.000 0.655 229 M N 1.509 121.006 119.600 -0.172 0.000 2.252 229 M HA 0.177 4.657 4.480 -0.001 0.000 0.348 229 M C 0.290 176.592 176.300 0.004 0.000 1.334 229 M CA 1.375 56.609 55.300 -0.110 0.000 1.071 229 M CB 0.275 32.873 32.600 -0.003 0.000 1.763 229 M HN 0.291 nan 8.290 nan 0.000 0.452 230 R N 1.249 121.719 120.500 -0.049 0.000 2.867 230 R HA 0.794 5.133 4.340 -0.001 0.000 0.268 230 R C -1.603 174.658 176.300 -0.065 0.000 1.014 230 R CA -0.920 55.169 56.100 -0.018 0.000 0.946 230 R CB 2.337 32.614 30.300 -0.039 0.000 1.208 230 R HN 0.436 nan 8.270 nan 0.000 0.477 231 V N 1.652 121.538 119.914 -0.046 0.000 2.409 231 V HA 0.248 4.368 4.120 -0.001 0.000 0.291 231 V C -0.637 175.407 176.094 -0.083 0.000 1.020 231 V CA -0.621 61.633 62.300 -0.077 0.000 0.848 231 V CB 1.665 33.463 31.823 -0.040 0.000 0.990 231 V HN 0.670 nan 8.190 nan 0.000 0.430 232 E N 5.400 125.554 120.200 -0.078 0.000 2.014 232 E HA 0.376 4.726 4.350 -0.001 0.000 0.275 232 E C -0.633 175.938 176.600 -0.049 0.000 0.997 232 E CA -0.282 56.085 56.400 -0.055 0.000 0.804 232 E CB 1.304 30.982 29.700 -0.037 0.000 1.090 232 E HN 0.567 nan 8.360 nan 0.000 0.401 233 I N 5.550 126.095 120.570 -0.041 0.000 2.436 233 I HA 0.092 4.262 4.170 -0.001 0.000 0.289 233 I C -2.069 174.056 176.117 0.013 0.000 1.083 233 I CA -1.825 59.453 61.300 -0.036 0.000 1.372 233 I CB 0.152 38.144 38.000 -0.014 0.000 1.408 233 I HN 0.128 nan 8.210 nan 0.000 0.516 234 P HA 0.178 nan 4.420 nan 0.000 0.270 234 P C -0.451 176.872 177.300 0.038 0.000 1.223 234 P CA -0.082 63.024 63.100 0.011 0.000 0.785 234 P CB 0.555 32.250 31.700 -0.008 0.000 0.923 235 L N 0.512 121.771 121.223 0.060 0.000 2.613 235 L HA 0.346 4.685 4.340 -0.001 0.000 0.275 235 L C 0.114 177.070 176.870 0.145 0.000 1.453 235 L CA -0.393 54.518 54.840 0.118 0.000 0.725 235 L CB 0.533 42.648 42.059 0.094 0.000 1.013 235 L HN 0.296 nan 8.230 nan 0.000 0.520 236 A N -0.815 122.063 122.820 0.096 0.000 3.077 236 A HA 0.203 4.522 4.320 -0.001 0.000 0.255 236 A C 0.057 177.704 177.584 0.106 0.000 1.728 236 A CA -0.308 51.777 52.037 0.079 0.000 1.383 236 A CB -0.995 18.025 19.000 0.034 0.000 1.097 236 A HN 0.502 nan 8.150 nan 0.000 0.634 237 H N 0.802 119.865 119.070 -0.012 0.000 3.327 237 H HA 0.047 4.602 4.556 -0.002 0.000 0.229 237 H C 1.746 177.068 175.328 -0.009 0.000 0.895 237 H CA 0.934 56.975 56.048 -0.011 0.000 1.380 237 H CB 0.030 29.783 29.762 -0.014 0.000 1.545 237 H HN 0.542 nan 8.280 nan 0.000 0.509 238 G N 3.426 112.231 108.800 0.007 0.000 2.975 238 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.201 238 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.201 238 G C 1.715 176.622 174.900 0.013 0.000 1.191 238 G CA 0.294 45.395 45.100 0.002 0.000 0.913 238 G HN 0.458 nan 8.290 nan 0.000 0.505 239 R N -0.653 119.873 120.500 0.042 0.000 2.094 239 R HA 0.241 4.580 4.340 -0.001 0.000 0.214 239 R C 0.576 176.892 176.300 0.027 0.000 1.174 239 R CA 0.632 56.755 56.100 0.038 0.000 0.919 239 R CB -0.181 30.158 30.300 0.065 0.000 0.795 239 R HN 0.297 nan 8.270 nan 0.000 0.465 240 I N 0.428 121.016 120.570 0.030 0.000 2.793 240 I HA 0.209 4.378 4.170 -0.001 0.000 0.313 240 I C -0.154 175.973 176.117 0.018 0.000 0.998 240 I CA -0.650 60.661 61.300 0.018 0.000 1.140 240 I CB 1.354 39.362 38.000 0.013 0.000 1.327 240 I HN 0.049 nan 8.210 nan 0.000 0.491 241 K N 2.334 122.741 120.400 0.011 0.000 2.349 241 K HA 0.429 4.749 4.320 -0.001 0.000 0.288 241 K C 0.759 177.364 176.600 0.007 0.000 1.058 241 K CA 0.829 57.122 56.287 0.009 0.000 0.953 241 K CB -0.029 32.474 32.500 0.005 0.000 0.997 241 K HN 0.862 nan 8.250 nan 0.000 0.477 242 G N 2.621 111.426 108.800 0.009 0.000 2.259 242 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 242 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 242 G C 0.308 175.211 174.900 0.004 0.000 1.001 242 G CA -0.063 45.040 45.100 0.005 0.000 0.627 242 G HN 0.784 nan 8.290 nan 0.000 0.501 243 A N 0.903 123.728 122.820 0.010 0.000 3.004 243 A HA 0.631 4.950 4.320 -0.001 0.000 0.252 243 A C 0.537 178.132 177.584 0.019 0.000 1.802 243 A CA 0.766 52.806 52.037 0.005 0.000 1.424 243 A CB -0.399 18.611 19.000 0.018 0.000 1.005 243 A HN 1.044 nan 8.150 nan 0.000 0.631 244 V N -0.445 119.476 119.914 0.011 0.000 2.815 244 V HA 0.897 5.017 4.120 -0.001 0.000 0.314 244 V C 0.706 176.803 176.094 0.005 0.000 1.064 244 V CA 0.111 62.424 62.300 0.021 0.000 0.952 244 V CB 1.888 33.723 31.823 0.019 0.000 1.020 244 V HN 0.756 nan 8.190 nan 0.000 0.439 245 G N 1.926 110.735 108.800 0.015 0.000 2.663 245 G HA2 0.704 4.664 3.960 -0.001 0.000 0.299 245 G HA3 0.704 4.664 3.960 -0.001 0.000 0.299 245 G C -1.768 173.151 174.900 0.031 0.000 1.372 245 G CA -0.696 44.410 45.100 0.010 0.000 0.781 245 G HN 0.509 nan 8.290 nan 0.000 0.491 246 K N -0.131 120.297 120.400 0.046 0.000 2.619 246 K HA 0.190 4.510 4.320 -0.001 0.000 0.251 246 K C -2.051 174.632 176.600 0.139 0.000 0.987 246 K CA -0.730 55.597 56.287 0.068 0.000 0.844 246 K CB 2.562 35.083 32.500 0.034 0.000 1.237 246 K HN 0.434 nan 8.250 nan 0.000 0.447 247 Y N 4.737 125.027 120.300 -0.017 0.000 2.676 247 Y HA 0.282 4.831 4.550 -0.001 0.000 0.338 247 Y C -2.539 173.355 175.900 -0.010 0.000 1.057 247 Y CA -2.678 55.415 58.100 -0.011 0.000 1.314 247 Y CB 0.370 38.825 38.460 -0.008 0.000 1.164 247 Y HN 0.344 nan 8.280 nan 0.000 0.509 248 P HA 0.213 nan 4.420 nan 0.000 0.271 248 P C -0.579 176.533 177.300 -0.314 0.000 1.216 248 P CA 0.210 63.224 63.100 -0.143 0.000 0.771 248 P CB 0.690 32.356 31.700 -0.057 0.000 0.864 249 I N -1.755 118.677 120.570 -0.231 0.000 2.785 249 I HA 0.546 4.715 4.170 -0.001 0.000 0.302 249 I C -0.464 175.630 176.117 -0.039 0.000 1.069 249 I CA -1.557 59.622 61.300 -0.202 0.000 1.045 249 I CB 2.249 40.135 38.000 -0.189 0.000 1.236 249 I HN 0.015 nan 8.210 nan 0.000 0.429 250 K N 2.313 122.720 120.400 0.011 0.000 2.489 250 K HA -0.000 4.319 4.320 -0.001 0.000 0.278 250 K C 0.243 176.941 176.600 0.163 0.000 1.000 250 K CA 0.151 56.485 56.287 0.079 0.000 1.012 250 K CB 0.569 33.112 32.500 0.072 0.000 0.903 250 K HN 0.604 nan 8.250 nan 0.000 0.485 251 F N 4.066 124.022 119.950 0.009 0.000 2.163 251 F HA -0.086 4.441 4.527 -0.001 0.000 0.297 251 F C 1.132 176.988 175.800 0.092 0.000 1.094 251 F CA 0.723 58.731 58.000 0.014 0.000 1.290 251 F CB -0.147 38.820 39.000 -0.054 0.000 1.017 251 F HN 0.264 nan 8.300 nan 0.000 0.483 252 V N 0.595 120.396 119.914 -0.187 0.000 1.909 252 V HA -0.033 4.086 4.120 -0.001 0.000 0.253 252 V C 1.437 177.496 176.094 -0.059 0.000 1.734 252 V CA -0.111 62.040 62.300 -0.249 0.000 1.661 252 V CB -2.415 29.343 31.823 -0.107 0.000 1.552 252 V HN 0.467 nan 8.190 nan 0.000 0.506 253 Y N 3.086 123.308 120.300 -0.129 0.000 2.114 253 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 253 Y C 2.353 178.263 175.900 0.017 0.000 1.165 253 Y CA 2.468 60.552 58.100 -0.025 0.000 1.148 253 Y CB 0.016 38.476 38.460 0.000 0.000 0.972 253 Y HN 0.369 nan 8.280 nan 0.000 0.504 254 V N 0.521 120.472 119.914 0.062 0.000 2.913 254 V HA -0.046 4.073 4.120 -0.001 0.000 0.260 254 V C 0.871 176.942 176.094 -0.038 0.000 1.098 254 V CA 1.159 63.487 62.300 0.047 0.000 1.121 254 V CB -1.305 30.566 31.823 0.079 0.000 0.714 254 V HN 0.896 nan 8.190 nan 0.000 0.487 255 S N -0.483 115.167 115.700 -0.083 0.000 3.740 255 S HA -0.308 4.161 4.470 -0.001 0.000 0.637 255 S C 0.505 175.004 174.600 -0.169 0.000 2.126 255 S CA 1.010 59.143 58.200 -0.113 0.000 2.309 255 S CB -1.826 61.312 63.200 -0.103 0.000 0.330 255 S HN 0.563 nan 8.310 nan 0.000 1.786 256 N N -0.163 118.420 118.700 -0.194 0.000 2.280 256 N HA 0.220 4.960 4.740 -0.001 0.000 0.192 256 N C 1.405 176.728 175.510 -0.312 0.000 1.109 256 N CA 0.274 53.192 53.050 -0.221 0.000 0.855 256 N CB -0.204 38.178 38.487 -0.174 0.000 0.974 256 N HN 0.456 nan 8.380 nan 0.000 0.482 257 I N 1.996 122.297 120.570 -0.448 0.000 2.185 257 I HA -0.197 3.972 4.170 -0.001 0.000 0.246 257 I C -0.781 175.000 176.117 -0.560 0.000 1.088 257 I CA 1.672 62.579 61.300 -0.655 0.000 1.347 257 I CB -2.009 35.206 38.000 -1.309 0.000 1.041 257 I HN 0.054 nan 8.210 nan 0.000 0.415 258 P HA -0.112 nan 4.420 nan 0.000 0.217 258 P C 2.155 179.301 177.300 -0.257 0.000 1.148 258 P CA 1.037 63.973 63.100 -0.273 0.000 0.828 258 P CB 0.052 31.664 31.700 -0.146 0.000 0.783 259 V N -0.611 119.142 119.914 -0.268 0.000 2.358 259 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 259 V C 2.272 178.209 176.094 -0.262 0.000 1.047 259 V CA 1.586 63.736 62.300 -0.251 0.000 1.035 259 V CB -1.023 30.662 31.823 -0.229 0.000 0.658 259 V HN 0.059 nan 8.190 nan 0.000 0.452 260 I N -0.361 120.040 120.570 -0.282 0.000 2.133 260 I HA -0.238 3.931 4.170 -0.001 0.000 0.238 260 I C 2.423 178.353 176.117 -0.311 0.000 1.074 260 I CA 1.581 62.725 61.300 -0.260 0.000 1.342 260 I CB -0.653 37.190 38.000 -0.262 0.000 1.053 260 I HN 0.197 nan 8.210 nan 0.000 0.404 261 L N 0.954 121.901 121.223 -0.460 0.000 2.034 261 L HA -0.317 4.022 4.340 -0.001 0.000 0.217 261 L C 2.854 179.359 176.870 -0.608 0.000 1.077 261 L CA 1.792 56.194 54.840 -0.731 0.000 0.769 261 L CB -0.817 40.480 42.059 -1.271 0.000 0.890 261 L HN 0.357 nan 8.230 nan 0.000 0.435 262 A N -0.379 122.237 122.820 -0.340 0.000 1.832 262 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 262 A C 2.533 179.949 177.584 -0.280 0.000 1.204 262 A CA 1.423 53.405 52.037 -0.091 0.000 0.606 262 A CB -1.024 17.847 19.000 -0.216 0.000 0.849 262 A HN 0.369 nan 8.150 nan 0.000 0.445 263 A N -0.180 122.447 122.820 -0.322 0.000 2.009 263 A HA -0.024 4.295 4.320 -0.001 0.000 0.222 263 A C 2.417 180.022 177.584 0.036 0.000 1.175 263 A CA 2.645 54.584 52.037 -0.163 0.000 0.651 263 A CB -1.008 17.926 19.000 -0.111 0.000 0.815 263 A HN 1.122 nan 8.150 nan 0.000 0.459 264 A N -0.712 122.100 122.820 -0.013 0.000 1.840 264 A HA 0.076 4.395 4.320 -0.001 0.000 0.214 264 A C 2.091 179.812 177.584 0.228 0.000 1.198 264 A CA 1.569 53.639 52.037 0.056 0.000 0.608 264 A CB -0.745 18.227 19.000 -0.047 0.000 0.839 264 A HN 0.791 nan 8.150 nan 0.000 0.443 265 L N -1.079 120.291 121.223 0.245 0.000 2.013 265 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 265 L C 2.171 179.358 176.870 0.529 0.000 1.073 265 L CA 2.025 57.107 54.840 0.404 0.000 0.753 265 L CB -0.978 41.400 42.059 0.532 0.000 0.890 265 L HN 0.337 nan 8.230 nan 0.000 0.432 266 F N 0.159 120.249 119.950 0.234 0.000 2.069 266 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 266 F C 2.624 178.585 175.800 0.268 0.000 1.113 266 F CA 1.119 59.254 58.000 0.224 0.000 1.214 266 F CB -1.671 37.458 39.000 0.215 0.000 0.978 266 F HN 0.232 nan 8.300 nan 0.000 0.474 267 A N 0.189 123.337 122.820 0.547 0.000 1.908 267 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 267 A C 2.262 180.296 177.584 0.750 0.000 1.181 267 A CA 1.935 54.359 52.037 0.647 0.000 0.627 267 A CB -0.928 18.449 19.000 0.628 0.000 0.818 267 A HN 0.392 nan 8.150 nan 0.000 0.445 268 N N 0.058 119.161 118.700 0.672 0.000 2.069 268 N HA -0.136 4.604 4.740 -0.001 0.000 0.191 268 N C 1.736 177.608 175.510 0.605 0.000 1.031 268 N CA 1.718 55.198 53.050 0.716 0.000 0.852 268 N CB -0.418 38.427 38.487 0.597 0.000 1.018 268 N HN 0.565 nan 8.380 nan 0.000 0.423 269 I N 1.500 122.330 120.570 0.433 0.000 2.315 269 I HA -0.308 3.861 4.170 -0.001 0.000 0.251 269 I C 2.102 178.406 176.117 0.311 0.000 1.125 269 I CA 1.305 62.789 61.300 0.306 0.000 1.392 269 I CB -0.162 37.945 38.000 0.179 0.000 1.065 269 I HN 0.211 nan 8.210 nan 0.000 0.424 270 Q N -0.168 119.808 119.800 0.292 0.000 2.187 270 Q HA -0.154 4.185 4.340 -0.001 0.000 0.199 270 Q C 2.137 178.312 176.000 0.292 0.000 0.957 270 Q CA 0.956 56.888 55.803 0.215 0.000 0.857 270 Q CB -0.095 28.531 28.738 -0.187 0.000 0.929 270 Q HN 0.400 nan 8.270 nan 0.000 0.453 271 L N -0.511 120.952 121.223 0.401 0.000 1.973 271 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 271 L C 1.646 178.566 176.870 0.083 0.000 1.073 271 L CA 1.815 56.768 54.840 0.189 0.000 0.746 271 L CB -0.633 41.488 42.059 0.103 0.000 0.891 271 L HN 0.241 nan 8.230 nan 0.000 0.433 272 W N 0.268 121.620 121.300 0.086 0.000 2.331 272 W HA -0.134 4.526 4.660 -0.001 0.000 0.291 272 W C 2.442 178.996 176.519 0.059 0.000 1.214 272 W CA 1.928 59.315 57.345 0.070 0.000 1.228 272 W CB -0.962 28.566 29.460 0.113 0.000 1.135 272 W HN 0.371 nan 8.180 nan 0.000 0.537 273 G N -0.378 108.629 108.800 0.345 0.000 2.404 273 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.214 273 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.214 273 G C 1.438 176.405 174.900 0.111 0.000 1.189 273 G CA 0.817 46.125 45.100 0.346 0.000 0.789 273 G HN 0.168 nan 8.290 nan 0.000 0.533 274 L N 1.267 122.209 121.223 -0.468 0.000 2.187 274 L HA -0.002 4.338 4.340 -0.001 0.000 0.213 274 L C 2.786 179.433 176.870 -0.371 0.000 1.100 274 L CA 2.226 56.391 54.840 -1.126 0.000 0.765 274 L CB -0.953 40.457 42.059 -1.081 0.000 0.904 274 L HN 0.296 nan 8.230 nan 0.000 0.437 275 A N 0.029 122.728 122.820 -0.203 0.000 1.854 275 A HA -0.123 4.196 4.320 -0.001 0.000 0.214 275 A C 2.182 179.742 177.584 -0.041 0.000 1.192 275 A CA 1.221 53.174 52.037 -0.140 0.000 0.611 275 A CB -0.628 18.261 19.000 -0.186 0.000 0.832 275 A HN 0.467 nan 8.150 nan 0.000 0.442 276 L N -1.437 119.821 121.223 0.059 0.000 2.275 276 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 276 L C 2.489 179.420 176.870 0.100 0.000 1.119 276 L CA 1.226 56.125 54.840 0.098 0.000 0.790 276 L CB -0.607 41.553 42.059 0.169 0.000 0.919 276 L HN 0.653 nan 8.230 nan 0.000 0.443 277 Y N 2.347 122.639 120.300 -0.013 0.000 2.109 277 Y HA -0.196 4.353 4.550 -0.001 0.000 0.281 277 Y C 2.406 178.300 175.900 -0.010 0.000 1.113 277 Y CA 1.201 59.307 58.100 0.009 0.000 1.098 277 Y CB -0.333 38.170 38.460 0.073 0.000 0.996 277 Y HN 0.085 nan 8.280 nan 0.000 0.485 278 R N 0.741 121.004 120.500 -0.395 0.000 2.849 278 R HA 0.064 4.403 4.340 -0.001 0.000 0.238 278 R C 1.061 177.223 176.300 -0.231 0.000 1.403 278 R CA 0.827 56.648 56.100 -0.465 0.000 1.303 278 R CB -0.469 29.667 30.300 -0.273 0.000 1.191 278 R HN 0.576 nan 8.270 nan 0.000 0.533 279 M N -1.561 117.940 119.600 -0.166 0.000 2.662 279 M HA 0.265 4.745 4.480 -0.001 0.000 0.214 279 M C 0.394 176.653 176.300 -0.069 0.000 1.737 279 M CA 1.078 56.324 55.300 -0.090 0.000 1.143 279 M CB 1.179 33.750 32.600 -0.049 0.000 1.350 279 M HN 0.267 nan 8.290 nan 0.000 0.572 280 G N 0.751 109.522 108.800 -0.048 0.000 3.504 280 G HA2 0.275 4.235 3.960 -0.001 0.000 0.162 280 G HA3 0.275 4.235 3.960 -0.001 0.000 0.162 280 G C -1.009 173.896 174.900 0.008 0.000 1.311 280 G CA -0.427 44.662 45.100 -0.019 0.000 1.322 280 G HN 0.178 nan 8.290 nan 0.000 0.738 281 I N 3.290 123.881 120.570 0.035 0.000 2.406 281 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 281 I C -2.042 174.110 176.117 0.057 0.000 1.101 281 I CA -1.706 59.623 61.300 0.049 0.000 1.334 281 I CB 1.360 39.390 38.000 0.050 0.000 1.421 281 I HN 0.026 nan 8.210 nan 0.000 0.513 282 P HA 0.086 nan 4.420 nan 0.000 0.286 282 P C 1.166 178.400 177.300 -0.111 0.000 1.577 282 P CA 0.316 63.405 63.100 -0.018 0.000 0.805 282 P CB -0.181 31.369 31.700 -0.250 0.000 1.706 283 I N -0.478 120.088 120.570 -0.008 0.000 3.365 283 I HA -0.375 3.794 4.170 -0.001 0.000 0.169 283 I C 2.050 178.153 176.117 -0.022 0.000 0.827 283 I CA 1.781 63.082 61.300 0.002 0.000 1.122 283 I CB -1.165 36.863 38.000 0.047 0.000 0.863 283 I HN 0.003 nan 8.210 nan 0.000 0.331 284 L N 0.481 121.720 121.223 0.026 0.000 2.556 284 L HA -0.078 4.261 4.340 -0.001 0.000 0.230 284 L C 0.911 177.741 176.870 -0.067 0.000 1.163 284 L CA 0.926 55.775 54.840 0.015 0.000 0.819 284 L CB -1.210 40.899 42.059 0.084 0.000 0.939 284 L HN 0.713 nan 8.230 nan 0.000 0.452 285 G N -2.446 106.269 108.800 -0.141 0.000 2.359 285 G HA2 0.098 4.057 3.960 -0.001 0.000 0.293 285 G HA3 0.098 4.057 3.960 -0.001 0.000 0.293 285 G C -1.611 173.010 174.900 -0.466 0.000 1.300 285 G CA -0.931 43.984 45.100 -0.309 0.000 0.888 285 G HN -0.032 nan 8.290 nan 0.000 0.541 286 H N -0.242 118.593 119.070 -0.393 0.000 2.547 286 H HA 0.581 5.137 4.556 -0.001 0.000 0.342 286 H C -0.956 173.940 175.328 -0.719 0.000 1.048 286 H CA -0.167 55.598 56.048 -0.471 0.000 1.204 286 H CB 1.567 31.187 29.762 -0.237 0.000 1.493 286 H HN 0.425 nan 8.280 nan 0.000 0.511 287 Y N 0.710 120.412 120.300 -0.995 0.000 2.567 287 Y HA 0.311 4.860 4.550 -0.001 0.000 0.333 287 Y C 1.059 176.713 175.900 -0.409 0.000 1.106 287 Y CA -0.909 56.829 58.100 -0.603 0.000 1.157 287 Y CB 1.512 39.671 38.460 -0.501 0.000 1.277 287 Y HN 0.704 nan 8.280 nan 0.000 0.490 288 E N -0.904 119.292 120.200 -0.005 0.000 2.429 288 E HA 0.489 4.838 4.350 -0.001 0.000 0.141 288 E C 0.029 176.655 176.600 0.044 0.000 1.003 288 E CA -0.989 55.434 56.400 0.040 0.000 0.817 288 E CB 0.176 29.878 29.700 0.004 0.000 2.152 288 E HN 0.652 nan 8.360 nan 0.000 0.442 289 G N -0.197 108.622 108.800 0.031 0.000 2.819 289 G HA2 0.367 4.327 3.960 -0.001 0.000 0.272 289 G HA3 0.367 4.327 3.960 -0.001 0.000 0.272 289 G C 0.416 175.332 174.900 0.027 0.000 0.701 289 G CA 0.603 45.719 45.100 0.028 0.000 2.095 289 G HN 0.837 nan 8.290 nan 0.000 0.577 290 G N 1.492 110.311 108.800 0.032 0.000 1.800 290 G HA2 0.116 4.075 3.960 -0.001 0.000 0.054 290 G HA3 0.116 4.075 3.960 -0.001 0.000 0.054 290 G C 0.294 175.228 174.900 0.055 0.000 0.844 290 G CA 0.039 45.166 45.100 0.045 0.000 1.105 290 G HN 0.818 nan 8.290 nan 0.000 0.327 291 R N 0.485 121.028 120.500 0.071 0.000 3.416 291 R HA 0.860 5.199 4.340 -0.001 0.000 0.236 291 R C 0.085 176.427 176.300 0.069 0.000 1.576 291 R CA 0.173 56.362 56.100 0.148 0.000 1.011 291 R CB -0.010 30.347 30.300 0.095 0.000 1.670 291 R HN 1.565 nan 8.270 nan 0.000 0.519 292 A N 0.773 123.501 122.820 -0.153 0.000 2.409 292 A HA 0.466 4.786 4.320 -0.001 0.000 0.267 292 A C 0.263 177.698 177.584 -0.248 0.000 1.127 292 A CA -0.569 51.068 52.037 -0.667 0.000 0.795 292 A CB 0.215 18.445 19.000 -1.282 0.000 1.061 292 A HN 0.395 nan 8.150 nan 0.000 0.502 293 V N 2.236 121.990 119.914 -0.267 0.000 2.940 293 V HA 0.300 4.419 4.120 -0.001 0.000 0.366 293 V C -0.443 175.294 176.094 -0.595 0.000 1.353 293 V CA 0.482 62.612 62.300 -0.283 0.000 1.232 293 V CB -1.058 30.614 31.823 -0.251 0.000 1.278 293 V HN 0.983 nan 8.190 nan 0.000 0.546 294 D N -0.416 119.711 120.400 -0.455 0.000 2.747 294 D HA 0.523 5.162 4.640 -0.001 0.000 0.218 294 D C -0.264 175.867 176.300 -0.282 0.000 1.230 294 D CA 0.937 54.678 54.000 -0.433 0.000 0.774 294 D CB 1.583 42.215 40.800 -0.280 0.000 1.667 294 D HN 0.522 nan 8.370 nan 0.000 0.499 295 G N 1.400 110.056 108.800 -0.240 0.000 2.498 295 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.651 295 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.651 295 G C 0.920 175.766 174.900 -0.090 0.000 1.284 295 G CA -0.311 44.696 45.100 -0.155 0.000 0.950 295 G HN 0.680 nan 8.290 nan 0.000 0.511 296 I N 0.884 121.434 120.570 -0.032 0.000 2.163 296 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 296 I C 3.278 179.382 176.117 -0.022 0.000 1.085 296 I CA 2.187 63.501 61.300 0.023 0.000 1.347 296 I CB -0.775 37.228 38.000 0.006 0.000 1.044 296 I HN 0.800 nan 8.210 nan 0.000 0.408 297 A N 0.470 123.244 122.820 -0.077 0.000 1.948 297 A HA -0.306 4.014 4.320 -0.001 0.000 0.220 297 A C 2.301 179.798 177.584 -0.145 0.000 1.177 297 A CA 1.948 53.914 52.037 -0.119 0.000 0.636 297 A CB -1.067 17.820 19.000 -0.189 0.000 0.815 297 A HN 0.566 nan 8.150 nan 0.000 0.449 298 Y N -0.946 119.193 120.300 -0.268 0.000 2.109 298 Y HA -0.193 4.356 4.550 -0.001 0.000 0.285 298 Y C 1.799 177.725 175.900 0.043 0.000 1.131 298 Y CA 1.562 59.495 58.100 -0.278 0.000 1.121 298 Y CB -0.659 37.517 38.460 -0.474 0.000 0.987 298 Y HN 0.399 nan 8.280 nan 0.000 0.495 299 Y N 0.470 120.747 120.300 -0.039 0.000 2.572 299 Y HA 0.009 4.558 4.550 -0.001 0.000 0.340 299 Y C 0.819 176.698 175.900 -0.034 0.000 1.224 299 Y CA -0.181 57.942 58.100 0.037 0.000 1.260 299 Y CB -0.122 38.403 38.460 0.108 0.000 1.078 299 Y HN 0.239 nan 8.280 nan 0.000 0.491 300 L N -1.984 119.265 121.223 0.042 0.000 3.360 300 L HA 0.137 4.476 4.340 -0.001 0.000 0.303 300 L C 0.572 177.470 176.870 0.047 0.000 1.218 300 L CA -0.025 54.750 54.840 -0.109 0.000 1.059 300 L CB 0.493 42.230 42.059 -0.537 0.000 1.468 300 L HN -0.067 nan 8.230 nan 0.000 0.614 301 S N 0.040 115.705 115.700 -0.059 0.000 2.634 301 S HA 0.444 4.913 4.470 -0.001 0.000 0.261 301 S C 0.214 174.633 174.600 -0.301 0.000 1.271 301 S CA 0.016 58.154 58.200 -0.104 0.000 0.985 301 S CB 1.208 64.328 63.200 -0.132 0.000 0.968 301 S HN 0.122 nan 8.310 nan 0.000 0.568 302 T N 3.071 117.537 114.554 -0.146 0.000 3.050 302 T HA 0.381 4.730 4.350 -0.001 0.000 0.310 302 T C -2.894 171.884 174.700 0.129 0.000 0.978 302 T CA -0.935 61.069 62.100 -0.158 0.000 1.013 302 T CB 1.410 70.341 68.868 0.105 0.000 1.000 302 T HN 0.383 nan 8.240 nan 0.000 0.447 303 P HA 0.435 nan 4.420 nan 0.000 0.286 303 P C -1.231 176.242 177.300 0.289 0.000 1.321 303 P CA -0.220 62.970 63.100 0.149 0.000 0.790 303 P CB 0.035 31.794 31.700 0.098 0.000 0.897 304 Y N -0.364 119.976 120.300 0.066 0.000 2.851 304 Y HA 0.510 5.060 4.550 -0.001 0.000 0.359 304 Y C 0.121 176.069 175.900 0.080 0.000 1.231 304 Y CA -0.322 57.822 58.100 0.072 0.000 1.106 304 Y CB 0.134 38.648 38.460 0.089 0.000 1.409 304 Y HN 0.523 nan 8.280 nan 0.000 0.454 305 G N -0.130 108.733 108.800 0.105 0.000 2.870 305 G HA2 0.036 3.995 3.960 -0.001 0.000 0.216 305 G HA3 0.036 3.995 3.960 -0.001 0.000 0.216 305 G C -0.669 174.289 174.900 0.096 0.000 0.973 305 G CA 0.415 45.520 45.100 0.009 0.000 0.807 305 G HN 1.361 nan 8.290 nan 0.000 0.573 306 L N 0.085 121.370 121.223 0.104 0.000 2.024 306 L HA 0.658 4.997 4.340 -0.001 0.000 0.137 306 L C 0.938 177.835 176.870 0.045 0.000 1.357 306 L CA 2.019 56.883 54.840 0.040 0.000 1.059 306 L CB 0.322 42.383 42.059 0.004 0.000 2.165 306 L HN 0.681 nan 8.230 nan 0.000 0.478 307 S N -1.719 114.015 115.700 0.057 0.000 2.998 307 S HA 0.626 5.096 4.470 -0.001 0.000 0.321 307 S C -0.686 173.955 174.600 0.067 0.000 1.171 307 S CA -0.290 57.938 58.200 0.047 0.000 0.882 307 S CB 1.020 64.227 63.200 0.011 0.000 1.301 307 S HN 0.102 nan 8.310 nan 0.000 0.629 308 S N 1.015 116.737 115.700 0.036 0.000 2.430 308 S HA 0.529 4.999 4.470 -0.001 0.000 0.289 308 S C -0.417 174.174 174.600 -0.015 0.000 1.143 308 S CA -0.618 57.592 58.200 0.017 0.000 1.067 308 S CB 0.755 63.956 63.200 0.001 0.000 0.964 308 S HN 0.562 nan 8.310 nan 0.000 0.485 309 V N 5.157 125.056 119.914 -0.026 0.000 2.530 309 V HA 0.294 4.413 4.120 -0.001 0.000 0.282 309 V C 0.395 176.439 176.094 -0.082 0.000 1.048 309 V CA -0.129 62.150 62.300 -0.034 0.000 0.997 309 V CB 0.718 32.537 31.823 -0.007 0.000 0.987 309 V HN 0.838 nan 8.190 nan 0.000 0.477 310 I N 4.174 124.711 120.570 -0.056 0.000 3.061 310 I HA 0.123 4.292 4.170 -0.001 0.000 0.341 310 I C 1.312 177.410 176.117 -0.032 0.000 1.457 310 I CA 0.136 61.399 61.300 -0.062 0.000 0.921 310 I CB 0.525 38.495 38.000 -0.050 0.000 1.845 310 I HN 0.758 nan 8.210 nan 0.000 0.535 311 S N -0.707 114.981 115.700 -0.019 0.000 2.444 311 S HA 0.169 4.638 4.470 -0.001 0.000 0.223 311 S C 0.631 175.240 174.600 0.017 0.000 1.054 311 S CA 0.300 58.500 58.200 0.001 0.000 0.947 311 S CB 0.377 63.582 63.200 0.008 0.000 0.850 311 S HN 0.293 nan 8.310 nan 0.000 0.527 312 D N 2.844 123.265 120.400 0.036 0.000 2.404 312 D HA 0.293 4.932 4.640 -0.001 0.000 0.267 312 D C -2.087 174.265 176.300 0.087 0.000 1.194 312 D CA -1.364 52.684 54.000 0.081 0.000 0.910 312 D CB 1.796 42.678 40.800 0.138 0.000 1.090 312 D HN 0.277 nan 8.370 nan 0.000 0.511 313 P HA -0.094 nan 4.420 nan 0.000 0.226 313 P C 1.527 178.866 177.300 0.066 0.000 1.153 313 P CA 0.375 63.480 63.100 0.008 0.000 0.777 313 P CB 0.426 32.121 31.700 -0.009 0.000 0.794 314 I N -0.804 119.835 120.570 0.115 0.000 2.252 314 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 314 I C 2.706 178.923 176.117 0.166 0.000 1.102 314 I CA 1.525 62.902 61.300 0.129 0.000 1.385 314 I CB -2.297 35.800 38.000 0.162 0.000 1.064 314 I HN -0.060 nan 8.210 nan 0.000 0.414 315 H N 1.617 120.782 119.070 0.158 0.000 2.319 315 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 315 H C 2.197 177.596 175.328 0.118 0.000 1.092 315 H CA 1.736 57.890 56.048 0.178 0.000 1.302 315 H CB -0.406 29.448 29.762 0.152 0.000 1.373 315 H HN 0.318 nan 8.280 nan 0.000 0.497 316 A N 0.704 123.569 122.820 0.075 0.000 1.883 316 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 316 A C 2.665 180.402 177.584 0.255 0.000 1.186 316 A CA 1.946 54.082 52.037 0.165 0.000 0.624 316 A CB -0.936 18.032 19.000 -0.053 0.000 0.822 316 A HN 0.523 nan 8.150 nan 0.000 0.444 317 I N 0.461 121.115 120.570 0.140 0.000 2.226 317 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 317 I C 2.458 178.595 176.117 0.034 0.000 1.100 317 I CA 1.525 62.888 61.300 0.106 0.000 1.374 317 I CB -0.636 37.403 38.000 0.065 0.000 1.057 317 I HN 0.332 nan 8.210 nan 0.000 0.413 318 V N -0.996 118.888 119.914 -0.050 0.000 2.358 318 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 318 V C 2.523 178.572 176.094 -0.075 0.000 1.047 318 V CA 1.407 63.611 62.300 -0.159 0.000 1.035 318 V CB -1.463 30.065 31.823 -0.491 0.000 0.658 318 V HN 0.392 nan 8.190 nan 0.000 0.452 319 Y N 1.217 121.409 120.300 -0.180 0.000 2.097 319 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 319 Y C 2.672 178.570 175.900 -0.004 0.000 1.152 319 Y CA 2.527 60.555 58.100 -0.120 0.000 1.136 319 Y CB -0.382 37.931 38.460 -0.245 0.000 0.975 319 Y HN 0.236 nan 8.280 nan 0.000 0.498 320 M N -1.004 118.554 119.600 -0.070 0.000 2.202 320 M HA -0.194 4.286 4.480 -0.001 0.000 0.262 320 M C 1.799 178.032 176.300 -0.113 0.000 1.063 320 M CA 1.761 56.956 55.300 -0.175 0.000 1.097 320 M CB -0.288 32.309 32.600 -0.004 0.000 1.382 320 M HN 0.426 nan 8.290 nan 0.000 0.413 321 I N 0.468 121.005 120.570 -0.054 0.000 2.163 321 I HA -0.181 3.988 4.170 -0.001 0.000 0.240 321 I C 2.539 178.633 176.117 -0.038 0.000 1.081 321 I CA 1.681 62.960 61.300 -0.036 0.000 1.353 321 I CB -0.693 37.289 38.000 -0.030 0.000 1.054 321 I HN 0.339 nan 8.210 nan 0.000 0.407 322 A N -0.511 122.294 122.820 -0.024 0.000 1.883 322 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 322 A C 2.328 179.987 177.584 0.125 0.000 1.186 322 A CA 2.262 54.343 52.037 0.073 0.000 0.624 322 A CB -0.785 18.271 19.000 0.093 0.000 0.822 322 A HN 0.410 nan 8.150 nan 0.000 0.444 323 M N 0.191 119.770 119.600 -0.035 0.000 2.082 323 M HA -0.143 4.336 4.480 -0.001 0.000 0.258 323 M C 1.831 178.029 176.300 -0.171 0.000 1.071 323 M CA 1.695 56.852 55.300 -0.238 0.000 1.103 323 M CB -0.527 31.757 32.600 -0.527 0.000 1.307 323 M HN 0.402 nan 8.290 nan 0.000 0.409 324 I N 0.508 121.002 120.570 -0.126 0.000 2.127 324 I HA -0.307 3.863 4.170 -0.001 0.000 0.241 324 I C 2.456 178.536 176.117 -0.061 0.000 1.075 324 I CA 2.156 63.413 61.300 -0.072 0.000 1.334 324 I CB -1.573 36.412 38.000 -0.025 0.000 1.040 324 I HN 0.483 nan 8.210 nan 0.000 0.405 325 I N -0.339 120.202 120.570 -0.049 0.000 2.127 325 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 325 I C 2.566 178.628 176.117 -0.092 0.000 1.075 325 I CA 1.970 63.235 61.300 -0.059 0.000 1.334 325 I CB -1.571 36.404 38.000 -0.042 0.000 1.040 325 I HN 0.086 nan 8.210 nan 0.000 0.405 326 T N 0.816 115.330 114.554 -0.065 0.000 2.607 326 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 326 T C 2.108 176.747 174.700 -0.102 0.000 1.049 326 T CA 2.026 64.060 62.100 -0.109 0.000 1.162 326 T CB -1.006 67.867 68.868 0.008 0.000 0.863 326 T HN 0.508 nan 8.240 nan 0.000 0.424 327 C N 1.045 120.308 119.300 -0.063 0.000 2.391 327 C HA -0.091 4.368 4.460 -0.001 0.000 0.276 327 C C 2.952 177.922 174.990 -0.034 0.000 1.217 327 C CA 0.587 59.587 59.018 -0.030 0.000 1.766 327 C CB -1.356 26.328 27.740 -0.093 0.000 2.046 327 C HN 0.424 nan 8.230 nan 0.000 0.475 328 V N 0.488 120.356 119.914 -0.078 0.000 2.358 328 V HA -0.305 3.815 4.120 -0.001 0.000 0.246 328 V C 2.311 178.294 176.094 -0.185 0.000 1.047 328 V CA 2.246 64.492 62.300 -0.091 0.000 1.035 328 V CB -0.745 31.031 31.823 -0.079 0.000 0.658 328 V HN 0.639 nan 8.190 nan 0.000 0.452 329 M N -0.198 119.224 119.600 -0.298 0.000 2.115 329 M HA -0.259 4.220 4.480 -0.001 0.000 0.258 329 M C 2.231 178.095 176.300 -0.727 0.000 1.071 329 M CA 2.389 57.319 55.300 -0.616 0.000 1.100 329 M CB -0.434 31.781 32.600 -0.642 0.000 1.292 329 M HN 0.284 nan 8.290 nan 0.000 0.415 330 F N 0.167 119.928 119.950 -0.316 0.000 2.192 330 F HA -0.171 4.355 4.527 -0.001 0.000 0.301 330 F C 2.409 178.208 175.800 -0.001 0.000 1.079 330 F CA 0.832 58.786 58.000 -0.077 0.000 1.303 330 F CB -0.867 38.114 39.000 -0.031 0.000 1.024 330 F HN 0.409 nan 8.300 nan 0.000 0.494 331 G N 0.716 109.584 108.800 0.112 0.000 2.480 331 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 331 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 331 G C 1.545 176.538 174.900 0.155 0.000 1.200 331 G CA 1.231 46.401 45.100 0.116 0.000 0.782 331 G HN 0.278 nan 8.290 nan 0.000 0.554 332 I N 0.272 120.847 120.570 0.007 0.000 2.052 332 I HA -0.202 3.967 4.170 -0.001 0.000 0.235 332 I C 2.586 178.830 176.117 0.210 0.000 1.046 332 I CA 1.310 62.634 61.300 0.040 0.000 1.308 332 I CB -0.559 37.381 38.000 -0.100 0.000 1.031 332 I HN 0.038 nan 8.210 nan 0.000 0.395 333 F N 0.282 120.327 119.950 0.158 0.000 2.063 333 F HA -0.346 4.180 4.527 -0.001 0.000 0.298 333 F C 2.323 178.236 175.800 0.190 0.000 1.105 333 F CA 1.357 59.455 58.000 0.164 0.000 1.215 333 F CB -1.690 37.444 39.000 0.223 0.000 0.972 333 F HN 0.366 nan 8.300 nan 0.000 0.483 334 W N 1.323 122.791 121.300 0.281 0.000 2.317 334 W HA -0.246 4.413 4.660 -0.001 0.000 0.318 334 W C 2.172 178.743 176.519 0.087 0.000 1.227 334 W CA 2.462 59.898 57.345 0.153 0.000 1.269 334 W CB -0.496 29.020 29.460 0.094 0.000 1.155 334 W HN -0.141 nan 8.180 nan 0.000 0.484 335 V N 0.930 120.956 119.914 0.187 0.000 2.469 335 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 335 V C 2.163 178.246 176.094 -0.019 0.000 1.064 335 V CA 2.416 64.753 62.300 0.062 0.000 1.066 335 V CB -1.104 30.835 31.823 0.194 0.000 0.667 335 V HN 0.100 nan 8.190 nan 0.000 0.461 336 E N 1.176 121.392 120.200 0.026 0.000 2.028 336 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 336 E C 2.395 178.923 176.600 -0.120 0.000 0.984 336 E CA 1.960 58.354 56.400 -0.010 0.000 0.800 336 E CB -0.525 29.213 29.700 0.063 0.000 0.758 336 E HN 0.732 nan 8.360 nan 0.000 0.448 337 T N -2.615 111.838 114.554 -0.168 0.000 2.995 337 T HA -0.031 4.318 4.350 -0.001 0.000 0.269 337 T C 1.838 176.303 174.700 -0.391 0.000 1.091 337 T CA 1.422 63.343 62.100 -0.299 0.000 1.128 337 T CB -0.426 68.285 68.868 -0.262 0.000 0.891 337 T HN 0.010 nan 8.240 nan 0.000 0.492 338 T N 1.052 115.307 114.554 -0.498 0.000 2.739 338 T HA 0.425 4.774 4.350 -0.001 0.000 0.249 338 T C 1.636 176.153 174.700 -0.305 0.000 1.050 338 T CA 1.110 62.879 62.100 -0.552 0.000 1.165 338 T CB -0.552 67.808 68.868 -0.847 0.000 0.872 338 T HN 0.651 nan 8.240 nan 0.000 0.411 339 G N 0.110 108.771 108.800 -0.232 0.000 3.771 339 G HA2 0.012 3.972 3.960 -0.001 0.000 0.221 339 G HA3 0.012 3.972 3.960 -0.001 0.000 0.221 339 G C 0.492 175.352 174.900 -0.066 0.000 0.897 339 G CA -0.438 44.585 45.100 -0.128 0.000 1.034 339 G HN 0.423 nan 8.290 nan 0.000 0.720 340 L N 1.624 122.808 121.223 -0.065 0.000 2.653 340 L HA 0.268 4.607 4.340 -0.001 0.000 0.231 340 L C 0.553 177.541 176.870 0.197 0.000 1.153 340 L CA -0.242 54.637 54.840 0.064 0.000 0.933 340 L CB -0.265 41.732 42.059 -0.103 0.000 1.175 340 L HN 0.373 nan 8.230 nan 0.000 0.473 341 D N -0.505 119.943 120.400 0.081 0.000 2.283 341 D HA 0.170 4.810 4.640 -0.001 0.000 0.248 341 D C -2.158 174.175 176.300 0.055 0.000 1.072 341 D CA -2.012 52.029 54.000 0.069 0.000 0.929 341 D CB 1.676 42.487 40.800 0.018 0.000 1.182 341 D HN -0.217 nan 8.370 nan 0.000 0.433 342 P HA -0.181 nan 4.420 nan 0.000 0.214 342 P C 1.175 178.477 177.300 0.004 0.000 1.163 342 P CA 1.813 64.924 63.100 0.018 0.000 0.883 342 P CB 0.151 31.843 31.700 -0.014 0.000 0.788 343 K N -0.444 119.946 120.400 -0.017 0.000 2.052 343 K HA -0.171 4.149 4.320 -0.001 0.000 0.215 343 K C 2.225 178.818 176.600 -0.013 0.000 1.053 343 K CA 2.200 58.472 56.287 -0.024 0.000 0.934 343 K CB -0.981 31.498 32.500 -0.034 0.000 0.717 343 K HN 0.116 nan 8.250 nan 0.000 0.450 344 S N 0.523 116.217 115.700 -0.011 0.000 2.336 344 S HA -0.034 4.435 4.470 -0.001 0.000 0.216 344 S C 1.938 176.543 174.600 0.008 0.000 1.032 344 S CA 0.927 59.121 58.200 -0.011 0.000 0.973 344 S CB -0.121 63.063 63.200 -0.025 0.000 0.888 344 S HN 0.173 nan 8.310 nan 0.000 0.455 345 M N 1.853 121.470 119.600 0.028 0.000 2.128 345 M HA -0.249 4.230 4.480 -0.001 0.000 0.253 345 M C 2.309 178.634 176.300 0.040 0.000 1.079 345 M CA 1.806 57.136 55.300 0.050 0.000 1.082 345 M CB -1.868 30.782 32.600 0.083 0.000 1.335 345 M HN 0.391 nan 8.290 nan 0.000 0.401 346 A N 0.527 123.366 122.820 0.031 0.000 1.848 346 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 346 A C 2.164 179.761 177.584 0.022 0.000 1.220 346 A CA 2.468 54.522 52.037 0.028 0.000 0.645 346 A CB -0.882 18.129 19.000 0.019 0.000 0.842 346 A HN 0.492 nan 8.150 nan 0.000 0.451 347 K N -0.745 119.663 120.400 0.013 0.000 2.090 347 K HA -0.306 4.013 4.320 -0.001 0.000 0.218 347 K C 2.219 178.826 176.600 0.011 0.000 1.055 347 K CA 2.300 58.592 56.287 0.008 0.000 0.941 347 K CB -0.433 32.067 32.500 -0.001 0.000 0.722 347 K HN 0.533 nan 8.250 nan 0.000 0.458 348 R N 0.653 121.162 120.500 0.015 0.000 2.088 348 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 348 R C 1.850 178.165 176.300 0.025 0.000 1.136 348 R CA 0.974 57.085 56.100 0.018 0.000 0.926 348 R CB -0.721 29.593 30.300 0.025 0.000 0.837 348 R HN 0.168 nan 8.270 nan 0.000 0.429 363 E N 2.335 122.551 120.200 0.026 0.000 1.983 363 E HA 0.025 4.375 4.350 -0.001 0.000 0.208 363 E C 1.762 178.388 176.600 0.042 0.000 1.006 363 E CA 1.832 58.249 56.400 0.028 0.000 0.872 363 E CB -0.142 29.570 29.700 0.021 0.000 0.806 363 E HN 0.424 nan 8.360 nan 0.000 0.510 364 K N 0.413 120.845 120.400 0.053 0.000 2.160 364 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 364 K C 2.034 178.706 176.600 0.120 0.000 1.047 364 K CA 1.126 57.470 56.287 0.095 0.000 0.930 364 K CB -0.739 31.838 32.500 0.128 0.000 0.720 364 K HN 0.250 nan 8.250 nan 0.000 0.450 365 A N 2.142 125.007 122.820 0.076 0.000 1.852 365 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 365 A C 2.350 179.982 177.584 0.081 0.000 1.215 365 A CA 1.962 54.036 52.037 0.062 0.000 0.641 365 A CB -0.813 18.208 19.000 0.036 0.000 0.838 365 A HN 0.221 nan 8.150 nan 0.000 0.450 366 I N -0.960 119.650 120.570 0.067 0.000 2.163 366 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 366 I C 2.647 178.813 176.117 0.082 0.000 1.081 366 I CA 1.766 63.109 61.300 0.072 0.000 1.353 366 I CB -0.650 37.383 38.000 0.055 0.000 1.054 366 I HN 0.668 nan 8.210 nan 0.000 0.407 367 E N 0.800 121.037 120.200 0.063 0.000 2.086 367 E HA -0.350 3.999 4.350 -0.001 0.000 0.205 367 E C 2.343 178.959 176.600 0.026 0.000 1.027 367 E CA 1.873 58.293 56.400 0.033 0.000 0.830 367 E CB -0.241 29.464 29.700 0.008 0.000 0.751 367 E HN 0.465 nan 8.360 nan 0.000 0.456 368 H N 0.282 119.358 119.070 0.010 0.000 2.387 368 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 368 H C 2.339 177.662 175.328 -0.008 0.000 1.090 368 H CA 1.785 57.830 56.048 -0.006 0.000 1.332 368 H CB -0.035 29.721 29.762 -0.010 0.000 1.386 368 H HN 0.204 nan 8.280 nan 0.000 0.516 369 R N 0.490 121.089 120.500 0.165 0.000 2.073 369 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 369 R C 2.529 178.933 176.300 0.173 0.000 1.134 369 R CA 1.098 57.294 56.100 0.159 0.000 0.952 369 R CB -0.184 30.234 30.300 0.196 0.000 0.850 369 R HN 0.236 nan 8.270 nan 0.000 0.433 370 L N 0.875 122.190 121.223 0.153 0.000 1.989 370 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 370 L C 2.685 179.585 176.870 0.051 0.000 1.071 370 L CA 1.740 56.669 54.840 0.149 0.000 0.749 370 L CB -0.620 41.486 42.059 0.079 0.000 0.890 370 L HN 0.232 nan 8.230 nan 0.000 0.431 371 K N 0.141 120.529 120.400 -0.019 0.000 2.366 371 K HA -0.255 4.064 4.320 -0.001 0.000 0.202 371 K C 2.243 178.773 176.600 -0.117 0.000 1.045 371 K CA 1.267 57.507 56.287 -0.078 0.000 0.934 371 K CB -0.029 32.378 32.500 -0.155 0.000 0.746 371 K HN 0.181 nan 8.250 nan 0.000 0.470 372 R N -0.835 119.544 120.500 -0.201 0.000 2.062 372 R HA -0.115 4.224 4.340 -0.001 0.000 0.226 372 R C 1.418 177.377 176.300 -0.569 0.000 1.125 372 R CA 1.635 57.447 56.100 -0.480 0.000 0.966 372 R CB -0.013 29.788 30.300 -0.831 0.000 0.861 372 R HN 0.260 nan 8.270 nan 0.000 0.433 373 Y N -0.914 119.367 120.300 -0.033 0.000 2.522 373 Y HA 0.208 4.757 4.550 -0.001 0.000 0.277 373 Y C 1.974 177.814 175.900 -0.099 0.000 1.104 373 Y CA -0.265 57.800 58.100 -0.057 0.000 1.260 373 Y CB -0.158 38.265 38.460 -0.061 0.000 1.151 373 Y HN -0.082 nan 8.280 nan 0.000 0.539 374 I N 1.266 121.851 120.570 0.025 0.000 2.118 374 I HA -0.252 3.917 4.170 -0.001 0.000 0.241 374 I C -0.612 175.465 176.117 -0.066 0.000 1.070 374 I CA 1.658 62.888 61.300 -0.117 0.000 1.327 374 I CB -1.400 36.541 38.000 -0.099 0.000 1.034 374 I HN 0.149 nan 8.210 nan 0.000 0.405 375 P HA -0.188 nan 4.420 nan 0.000 0.215 375 P C -1.286 176.019 177.300 0.010 0.000 1.163 375 P CA 2.308 65.408 63.100 0.001 0.000 0.894 375 P CB -1.286 30.405 31.700 -0.014 0.000 0.791 376 P HA -0.131 nan 4.420 nan 0.000 0.218 376 P C 1.801 179.131 177.300 0.051 0.000 1.149 376 P CA 1.306 64.421 63.100 0.025 0.000 0.817 376 P CB -0.329 31.384 31.700 0.023 0.000 0.785 377 L N -0.585 120.658 121.223 0.033 0.000 2.056 377 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 377 L C 2.483 179.399 176.870 0.076 0.000 1.078 377 L CA 1.889 56.763 54.840 0.057 0.000 0.749 377 L CB -1.090 40.922 42.059 -0.079 0.000 0.901 377 L HN 0.029 nan 8.230 nan 0.000 0.433 378 T N -0.480 114.122 114.554 0.079 0.000 2.580 378 T HA -0.226 4.123 4.350 -0.001 0.000 0.265 378 T C 1.885 176.631 174.700 0.077 0.000 1.063 378 T CA 1.877 64.060 62.100 0.139 0.000 1.170 378 T CB -0.406 68.549 68.868 0.146 0.000 0.863 378 T HN 0.122 nan 8.240 nan 0.000 0.418 379 V N 1.431 121.376 119.914 0.053 0.000 2.332 379 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 379 V C 2.533 178.657 176.094 0.050 0.000 1.055 379 V CA 1.744 64.063 62.300 0.032 0.000 1.038 379 V CB -0.665 31.169 31.823 0.017 0.000 0.651 379 V HN 0.476 nan 8.190 nan 0.000 0.450 380 M N -0.531 119.117 119.600 0.081 0.000 2.117 380 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 380 M C 2.475 178.852 176.300 0.127 0.000 1.065 380 M CA 1.936 57.321 55.300 0.141 0.000 1.114 380 M CB -0.440 32.298 32.600 0.229 0.000 1.361 380 M HN 0.358 nan 8.290 nan 0.000 0.408 381 S N 0.229 115.917 115.700 -0.019 0.000 2.344 381 S HA -0.126 4.344 4.470 -0.001 0.000 0.217 381 S C 1.996 176.574 174.600 -0.035 0.000 1.033 381 S CA 1.663 59.737 58.200 -0.210 0.000 1.017 381 S CB -0.283 62.790 63.200 -0.212 0.000 0.941 381 S HN 0.423 nan 8.310 nan 0.000 0.430 382 S N 2.046 117.737 115.700 -0.015 0.000 2.377 382 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 382 S C 2.293 176.892 174.600 -0.001 0.000 1.042 382 S CA 1.299 59.485 58.200 -0.023 0.000 1.086 382 S CB -0.979 62.212 63.200 -0.015 0.000 0.995 382 S HN 0.627 nan 8.310 nan 0.000 0.428 383 A N 1.627 124.467 122.820 0.034 0.000 1.896 383 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 383 A C 1.897 179.563 177.584 0.137 0.000 1.206 383 A CA 2.259 54.332 52.037 0.061 0.000 0.647 383 A CB -1.219 17.821 19.000 0.066 0.000 0.828 383 A HN 0.463 nan 8.150 nan 0.000 0.455 384 F N 1.352 121.316 119.950 0.023 0.000 2.011 384 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 384 F C 2.501 178.353 175.800 0.087 0.000 1.144 384 F CA 2.624 60.675 58.000 0.085 0.000 1.185 384 F CB -1.064 37.998 39.000 0.102 0.000 0.961 384 F HN 0.180 nan 8.300 nan 0.000 0.485 385 V N -0.160 119.604 119.914 -0.251 0.000 2.324 385 V HA -0.172 3.948 4.120 -0.001 0.000 0.250 385 V C 2.577 178.504 176.094 -0.278 0.000 1.060 385 V CA 1.962 64.028 62.300 -0.391 0.000 1.042 385 V CB -2.282 29.389 31.823 -0.254 0.000 0.650 385 V HN 0.495 nan 8.190 nan 0.000 0.450 386 G N -0.482 108.219 108.800 -0.164 0.000 2.476 386 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.218 386 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.218 386 G C 1.439 176.237 174.900 -0.171 0.000 1.164 386 G CA 1.231 46.229 45.100 -0.169 0.000 0.768 386 G HN 0.574 nan 8.290 nan 0.000 0.560 387 F N 1.046 120.857 119.950 -0.233 0.000 2.051 387 F HA 0.028 4.554 4.527 -0.001 0.000 0.296 387 F C 2.428 178.052 175.800 -0.294 0.000 1.122 387 F CA 1.377 59.245 58.000 -0.220 0.000 1.201 387 F CB -0.572 38.369 39.000 -0.099 0.000 0.978 387 F HN 0.065 nan 8.300 nan 0.000 0.472 388 L N -0.188 120.830 121.223 -0.343 0.000 2.137 388 L HA -0.298 4.042 4.340 -0.001 0.000 0.213 388 L C 2.535 179.140 176.870 -0.442 0.000 1.085 388 L CA 1.388 55.947 54.840 -0.468 0.000 0.760 388 L CB -0.831 40.884 42.059 -0.573 0.000 0.893 388 L HN 0.401 nan 8.230 nan 0.000 0.434 389 A N -0.720 121.864 122.820 -0.394 0.000 1.835 389 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 389 A C 2.210 179.552 177.584 -0.403 0.000 1.199 389 A CA 2.307 54.138 52.037 -0.344 0.000 0.615 389 A CB -1.138 17.682 19.000 -0.301 0.000 0.838 389 A HN 0.423 nan 8.150 nan 0.000 0.444 390 T N 0.495 114.760 114.554 -0.482 0.000 2.624 390 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 390 T C 1.855 176.027 174.700 -0.880 0.000 1.041 390 T CA 1.756 63.483 62.100 -0.622 0.000 1.159 390 T CB -0.619 67.811 68.868 -0.729 0.000 0.863 390 T HN 0.490 nan 8.240 nan 0.000 0.434 391 I N 0.959 120.982 120.570 -0.912 0.000 2.264 391 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 391 I C 2.564 178.449 176.117 -0.385 0.000 1.111 391 I CA 1.536 62.415 61.300 -0.701 0.000 1.382 391 I CB -0.421 37.151 38.000 -0.713 0.000 1.060 391 I HN 0.257 nan 8.210 nan 0.000 0.418 392 A N 0.939 123.531 122.820 -0.380 0.000 1.902 392 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 392 A C 2.023 179.422 177.584 -0.309 0.000 1.181 392 A CA 2.241 54.114 52.037 -0.274 0.000 0.623 392 A CB -1.120 17.722 19.000 -0.263 0.000 0.818 392 A HN 0.664 nan 8.150 nan 0.000 0.443 393 N N -1.108 117.354 118.700 -0.396 0.000 2.142 393 N HA -0.056 4.683 4.740 -0.001 0.000 0.186 393 N C 1.613 177.036 175.510 -0.146 0.000 1.023 393 N CA 1.123 53.844 53.050 -0.549 0.000 0.852 393 N CB -0.306 37.970 38.487 -0.352 0.000 0.998 393 N HN 0.578 nan 8.380 nan 0.000 0.424 394 F N 1.630 121.487 119.950 -0.156 0.000 2.043 394 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 394 F C 2.291 178.064 175.800 -0.045 0.000 1.121 394 F CA 0.666 58.628 58.000 -0.064 0.000 1.199 394 F CB -0.323 38.636 39.000 -0.068 0.000 0.968 394 F HN 0.003 nan 8.300 nan 0.000 0.478 395 I N 0.137 120.787 120.570 0.132 0.000 2.248 395 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 395 I C 1.160 177.323 176.117 0.078 0.000 1.107 395 I CA 1.048 62.388 61.300 0.066 0.000 1.373 395 I CB -1.357 36.650 38.000 0.012 0.000 1.055 395 I HN 0.314 nan 8.210 nan 0.000 0.418 396 G N 0.921 109.755 108.800 0.058 0.000 2.778 396 G HA2 0.152 4.112 3.960 -0.001 0.000 0.686 396 G HA3 0.152 4.112 3.960 -0.001 0.000 0.686 396 G C -0.620 174.385 174.900 0.176 0.000 1.309 396 G CA -0.410 44.830 45.100 0.233 0.000 0.904 396 G HN 0.955 nan 8.290 nan 0.000 0.593 397 A N 1.349 124.327 122.820 0.263 0.000 2.594 397 A HA 0.779 5.099 4.320 -0.001 0.000 0.296 397 A C -0.330 177.368 177.584 0.191 0.000 1.056 397 A CA -0.084 52.050 52.037 0.162 0.000 0.693 397 A CB 1.449 20.503 19.000 0.091 0.000 1.278 397 A HN 2.387 nan 8.150 nan 0.000 0.408 398 L N 2.308 123.617 121.223 0.143 0.000 2.698 398 L HA 0.442 4.782 4.340 -0.001 0.000 0.272 398 L C 1.174 178.117 176.870 0.121 0.000 1.154 398 L CA 2.680 57.606 54.840 0.143 0.000 0.964 398 L CB -0.404 41.725 42.059 0.118 0.000 1.272 398 L HN 1.927 nan 8.230 nan 0.000 0.483 399 G N 2.313 111.198 108.800 0.142 0.000 3.180 399 G HA2 0.076 4.036 3.960 -0.001 0.000 0.197 399 G HA3 0.076 4.036 3.960 -0.001 0.000 0.197 399 G C 0.762 175.767 174.900 0.175 0.000 1.149 399 G CA 0.065 45.246 45.100 0.135 0.000 0.847 399 G HN 1.629 nan 8.290 nan 0.000 0.469 400 G N -1.031 107.918 108.800 0.249 0.000 2.738 400 G HA2 0.419 4.378 3.960 -0.001 0.000 0.195 400 G HA3 0.419 4.378 3.960 -0.001 0.000 0.195 400 G C 1.793 176.783 174.900 0.151 0.000 1.001 400 G CA 1.158 46.482 45.100 0.374 0.000 0.759 400 G HN 2.368 nan 8.290 nan 0.000 0.494 401 G N -0.048 108.775 108.800 0.038 0.000 4.754 401 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.222 401 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.222 401 G C 1.637 176.473 174.900 -0.107 0.000 1.377 401 G CA 2.164 47.202 45.100 -0.103 0.000 0.942 401 G HN 1.602 nan 8.290 nan 0.000 0.671 402 T N 1.475 115.954 114.554 -0.124 0.000 2.881 402 T HA 0.181 4.531 4.350 -0.001 0.000 0.270 402 T C 2.386 177.059 174.700 -0.045 0.000 1.068 402 T CA 2.087 64.128 62.100 -0.098 0.000 1.131 402 T CB -0.572 68.261 68.868 -0.058 0.000 0.871 402 T HN 1.179 nan 8.240 nan 0.000 0.479 403 G N 1.483 110.291 108.800 0.014 0.000 2.424 403 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.214 403 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.214 403 G C 1.657 176.575 174.900 0.030 0.000 1.202 403 G CA 0.694 45.816 45.100 0.036 0.000 0.793 403 G HN 0.434 nan 8.290 nan 0.000 0.534 404 V N 1.080 121.021 119.914 0.045 0.000 2.392 404 V HA -0.158 3.961 4.120 -0.001 0.000 0.249 404 V C 2.663 178.764 176.094 0.012 0.000 1.059 404 V CA 1.591 63.928 62.300 0.063 0.000 1.051 404 V CB -0.573 31.301 31.823 0.084 0.000 0.658 404 V HN 0.369 nan 8.190 nan 0.000 0.455 405 L N -0.512 120.687 121.223 -0.040 0.000 1.943 405 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 405 L C 2.431 179.253 176.870 -0.079 0.000 1.074 405 L CA 1.922 56.709 54.840 -0.088 0.000 0.759 405 L CB -0.263 41.718 42.059 -0.130 0.000 0.888 405 L HN 0.213 nan 8.230 nan 0.000 0.433 406 L N -0.814 120.363 121.223 -0.077 0.000 2.013 406 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 406 L C 2.520 179.364 176.870 -0.043 0.000 1.073 406 L CA 1.978 56.771 54.840 -0.078 0.000 0.753 406 L CB -1.212 40.796 42.059 -0.084 0.000 0.890 406 L HN 0.379 nan 8.230 nan 0.000 0.432 407 T N -0.349 114.198 114.554 -0.010 0.000 2.607 407 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 407 T C 2.023 176.746 174.700 0.038 0.000 1.049 407 T CA 1.628 63.742 62.100 0.025 0.000 1.162 407 T CB -0.464 68.444 68.868 0.067 0.000 0.863 407 T HN 0.047 nan 8.240 nan 0.000 0.424 408 V N 2.105 122.036 119.914 0.028 0.000 2.233 408 V HA -0.262 3.857 4.120 -0.001 0.000 0.252 408 V C 2.892 178.996 176.094 0.018 0.000 1.063 408 V CA 2.489 64.788 62.300 -0.002 0.000 1.032 408 V CB -1.072 30.662 31.823 -0.148 0.000 0.645 408 V HN 0.751 nan 8.190 nan 0.000 0.446 409 S N -0.356 115.340 115.700 -0.006 0.000 2.368 409 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 409 S C 1.946 176.584 174.600 0.065 0.000 1.030 409 S CA 1.817 60.040 58.200 0.038 0.000 0.999 409 S CB -0.710 62.479 63.200 -0.017 0.000 0.844 409 S HN 0.523 nan 8.310 nan 0.000 0.459 410 I N 1.606 122.186 120.570 0.016 0.000 2.118 410 I HA -0.192 3.978 4.170 -0.001 0.000 0.241 410 I C 2.570 178.712 176.117 0.042 0.000 1.070 410 I CA 1.497 62.798 61.300 0.001 0.000 1.327 410 I CB -0.739 37.242 38.000 -0.032 0.000 1.034 410 I HN 0.221 nan 8.210 nan 0.000 0.405 411 V N 0.326 120.284 119.914 0.074 0.000 2.231 411 V HA -0.364 3.756 4.120 -0.001 0.000 0.248 411 V C 2.280 178.477 176.094 0.171 0.000 1.054 411 V CA 2.299 64.665 62.300 0.110 0.000 1.015 411 V CB -1.017 30.886 31.823 0.132 0.000 0.638 411 V HN 0.355 nan 8.190 nan 0.000 0.444 412 Y N 1.180 121.516 120.300 0.060 0.000 2.030 412 Y HA -0.322 4.227 4.550 -0.001 0.000 0.274 412 Y C 2.851 178.827 175.900 0.127 0.000 1.153 412 Y CA 2.396 60.559 58.100 0.104 0.000 1.115 412 Y CB -0.637 37.857 38.460 0.057 0.000 0.969 412 Y HN 0.076 nan 8.280 nan 0.000 0.488 413 R N -0.384 120.115 120.500 -0.001 0.000 2.185 413 R HA -0.243 4.096 4.340 -0.001 0.000 0.247 413 R C 2.256 178.499 176.300 -0.094 0.000 1.159 413 R CA 1.908 57.946 56.100 -0.104 0.000 0.988 413 R CB -0.292 29.987 30.300 -0.034 0.000 0.871 413 R HN 0.461 nan 8.270 nan 0.000 0.458 414 M N -1.039 118.550 119.600 -0.017 0.000 2.077 414 M HA -0.202 4.278 4.480 -0.001 0.000 0.261 414 M C 2.035 178.360 176.300 0.041 0.000 1.070 414 M CA 1.630 56.938 55.300 0.014 0.000 1.125 414 M CB -0.498 32.128 32.600 0.044 0.000 1.339 414 M HN 0.195 nan 8.290 nan 0.000 0.409 415 Y N 1.732 121.985 120.300 -0.078 0.000 2.114 415 Y HA -0.292 4.257 4.550 -0.001 0.000 0.282 415 Y C 2.007 177.816 175.900 -0.152 0.000 1.165 415 Y CA 1.984 60.035 58.100 -0.082 0.000 1.148 415 Y CB -0.562 37.850 38.460 -0.081 0.000 0.972 415 Y HN 0.291 nan 8.280 nan 0.000 0.504 416 E N -0.205 119.712 120.200 -0.472 0.000 2.049 416 E HA -0.328 4.021 4.350 -0.001 0.000 0.198 416 E C 2.195 178.597 176.600 -0.331 0.000 1.007 416 E CA 1.481 57.569 56.400 -0.520 0.000 0.809 416 E CB -0.429 29.028 29.700 -0.405 0.000 0.749 416 E HN 0.604 nan 8.360 nan 0.000 0.450 417 Q N 0.722 120.410 119.800 -0.186 0.000 2.368 417 Q HA -0.150 4.190 4.340 -0.001 0.000 0.210 417 Q C 2.202 178.181 176.000 -0.035 0.000 0.982 417 Q CA 0.487 56.237 55.803 -0.088 0.000 0.884 417 Q CB -0.025 28.694 28.738 -0.031 0.000 0.933 417 Q HN 0.321 nan 8.270 nan 0.000 0.460 418 L N -0.379 120.800 121.223 -0.074 0.000 2.179 418 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 418 L C 1.887 178.549 176.870 -0.347 0.000 1.096 418 L CA 0.646 55.441 54.840 -0.076 0.000 0.779 418 L CB -0.003 42.049 42.059 -0.010 0.000 0.922 418 L HN 0.221 nan 8.230 nan 0.000 0.443 419 L N 0.117 121.119 121.223 -0.369 0.000 2.023 419 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 419 L C 2.793 179.528 176.870 -0.225 0.000 1.073 419 L CA 1.488 56.127 54.840 -0.335 0.000 0.745 419 L CB -0.770 41.055 42.059 -0.390 0.000 0.900 419 L HN 0.364 nan 8.230 nan 0.000 0.435 420 R N 0.533 120.926 120.500 -0.178 0.000 2.328 420 R HA -0.146 4.194 4.340 -0.001 0.000 0.207 420 R C 1.378 177.627 176.300 -0.086 0.000 1.056 420 R CA 1.267 57.299 56.100 -0.114 0.000 1.016 420 R CB -0.170 30.076 30.300 -0.090 0.000 0.872 420 R HN 0.321 nan 8.270 nan 0.000 0.471 421 E N 0.412 120.556 120.200 -0.094 0.000 2.498 421 E HA 0.041 4.390 4.350 -0.001 0.000 0.203 421 E C 1.392 177.907 176.600 -0.140 0.000 1.013 421 E CA -0.169 56.216 56.400 -0.025 0.000 0.927 421 E CB 0.413 30.210 29.700 0.161 0.000 1.012 421 E HN 0.146 nan 8.360 nan 0.000 0.482 422 R N -0.322 120.027 120.500 -0.253 0.000 2.275 422 R HA 0.140 4.479 4.340 -0.001 0.000 0.199 422 R C -0.151 176.053 176.300 -0.161 0.000 0.989 422 R CA 0.842 56.760 56.100 -0.303 0.000 1.016 422 R CB -0.081 30.030 30.300 -0.314 0.000 0.918 422 R HN -0.053 nan 8.270 nan 0.000 0.473 423 T N 0.000 114.485 114.554 -0.114 0.000 3.816 423 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 423 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 423 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 423 T HN 0.000 nan 8.240 nan 0.000 0.658