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 3lp5_1_A DATA FIRST_RESID 0 DATA SEQUENCE ATRMAPVIMV PGSSASQNRF DSLITELGKE TPKKHSVLKL TVQTDGTIKY DATA SEQUENCE SGSIAANDNE PFIVIGFANN RDGKANIDKQ AVWLNTAFKA LVKTYHFNHF DATA SEQUENCE YALGHSNGGL IWTLFLERYL KESPKVHIDR LMTIASPYNM ESTSTTAKTS DATA SEQUENCE MFKELYRYRT GLPESLTVYS IAGTENYTSD GTVPYNSVNY GKYIFQDQVK DATA SEQUENCE HFTEITVTGA NTAHSDLPQN KQIVSLIRQY LLAETMPDKV RQKNAQRVQN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.661 177.584 0.128 0.000 1.274 0 A CA 0.000 52.167 52.037 0.216 0.000 0.836 0 A CB 0.000 19.056 19.000 0.094 0.000 0.831 1 T N 0.461 115.091 114.554 0.126 0.000 2.802 1 T HA 0.336 4.691 4.350 0.007 0.000 0.305 1 T C 1.129 175.860 174.700 0.052 0.000 1.053 1 T CA -0.215 61.889 62.100 0.007 0.000 1.058 1 T CB 0.731 69.509 68.868 -0.150 0.000 0.988 1 T HN 0.602 nan 8.240 nan 0.000 0.539 2 R N 0.135 120.656 120.500 0.035 0.000 2.093 2 R HA 0.117 4.462 4.340 0.007 0.000 0.224 2 R C 1.180 177.525 176.300 0.075 0.000 1.101 2 R CA 0.507 56.640 56.100 0.054 0.000 0.979 2 R CB -0.315 30.014 30.300 0.048 0.000 0.877 2 R HN 0.710 nan 8.270 nan 0.000 0.441 3 M N 1.108 120.761 119.600 0.087 0.000 2.188 3 M HA 0.217 4.701 4.480 0.007 0.000 0.354 3 M C -1.091 175.305 176.300 0.160 0.000 1.342 3 M CA 0.086 55.449 55.300 0.106 0.000 1.117 3 M CB 0.983 33.646 32.600 0.106 0.000 1.670 3 M HN -0.047 nan 8.290 nan 0.000 0.466 4 A N 8.422 131.336 122.820 0.156 0.000 2.466 4 A HA 0.690 5.014 4.320 0.007 0.000 0.291 4 A C -2.814 174.884 177.584 0.190 0.000 1.234 4 A CA -1.314 50.837 52.037 0.191 0.000 0.752 4 A CB 0.568 19.694 19.000 0.210 0.000 1.153 4 A HN 0.585 nan 8.150 nan 0.000 0.458 5 P HA 0.321 nan 4.420 nan 0.000 0.276 5 P C -0.384 177.075 177.300 0.265 0.000 1.244 5 P CA -0.167 62.946 63.100 0.022 0.000 0.801 5 P CB 1.396 32.903 31.700 -0.322 0.000 1.006 6 V N 3.921 124.029 119.914 0.324 0.000 2.318 6 V HA 0.250 4.374 4.120 0.007 0.000 0.271 6 V C 0.627 176.877 176.094 0.260 0.000 1.030 6 V CA -0.391 62.108 62.300 0.333 0.000 0.844 6 V CB 0.150 32.115 31.823 0.235 0.000 1.015 6 V HN 0.350 nan 8.190 nan 0.000 0.460 7 I N 6.439 127.211 120.570 0.337 0.000 2.325 7 I HA 0.428 4.602 4.170 0.007 0.000 0.291 7 I C 0.006 176.441 176.117 0.529 0.000 1.019 7 I CA 0.051 61.607 61.300 0.426 0.000 1.302 7 I CB 0.986 39.351 38.000 0.609 0.000 1.401 7 I HN 0.454 nan 8.210 nan 0.000 0.485 8 M N 6.702 126.552 119.600 0.418 0.000 2.311 8 M HA 0.570 5.054 4.480 0.007 0.000 0.325 8 M C -1.052 175.510 176.300 0.436 0.000 1.061 8 M CA -0.797 54.783 55.300 0.466 0.000 0.957 8 M CB 2.592 35.393 32.600 0.335 0.000 1.646 8 M HN 0.197 nan 8.290 nan 0.000 0.434 9 V N 4.389 124.557 119.914 0.423 0.000 2.482 9 V HA 0.537 4.661 4.120 0.007 0.000 0.295 9 V C -2.256 173.797 176.094 -0.070 0.000 1.026 9 V CA -1.250 61.085 62.300 0.058 0.000 0.856 9 V CB 1.859 33.636 31.823 -0.075 0.000 1.001 9 V HN 0.663 nan 8.190 nan 0.000 0.424 10 P HA 0.499 nan 4.420 nan 0.000 0.301 10 P C 0.011 177.160 177.300 -0.252 0.000 1.309 10 P CA -0.129 62.535 63.100 -0.726 0.000 0.782 10 P CB 2.062 32.788 31.700 -1.623 0.000 1.282 11 G N -0.400 108.279 108.800 -0.201 0.000 3.019 11 G HA2 0.447 4.412 3.960 0.007 0.000 0.152 11 G HA3 0.447 4.412 3.960 0.007 0.000 0.152 11 G C -0.013 174.847 174.900 -0.066 0.000 1.320 11 G CA -0.304 44.725 45.100 -0.118 0.000 1.013 11 G HN 0.666 nan 8.290 nan 0.000 0.593 12 S N -0.920 114.751 115.700 -0.049 0.000 2.634 12 S HA 0.263 4.738 4.470 0.007 0.000 0.261 12 S C 1.798 176.401 174.600 0.004 0.000 1.271 12 S CA 0.647 58.840 58.200 -0.011 0.000 0.985 12 S CB 1.297 64.492 63.200 -0.008 0.000 0.968 12 S HN 1.206 nan 8.310 nan 0.000 0.568 13 S N 0.571 116.283 115.700 0.020 0.000 2.419 13 S HA -0.078 4.396 4.470 0.007 0.000 0.233 13 S C 2.015 176.653 174.600 0.063 0.000 1.016 13 S CA 0.731 58.953 58.200 0.036 0.000 0.974 13 S CB -1.320 61.900 63.200 0.034 0.000 0.786 13 S HN 1.144 nan 8.310 nan 0.000 0.492 14 A N 2.065 124.924 122.820 0.064 0.000 1.986 14 A HA -0.075 4.250 4.320 0.007 0.000 0.220 14 A C 2.392 180.061 177.584 0.142 0.000 1.171 14 A CA 2.011 54.109 52.037 0.102 0.000 0.640 14 A CB -1.007 18.031 19.000 0.063 0.000 0.811 14 A HN 0.968 nan 8.150 nan 0.000 0.451 15 S N -1.986 113.780 115.700 0.109 0.000 2.557 15 S HA 0.146 4.620 4.470 0.007 0.000 0.223 15 S C 1.475 176.222 174.600 0.246 0.000 0.969 15 S CA 0.560 58.868 58.200 0.179 0.000 0.927 15 S CB 0.238 63.476 63.200 0.064 0.000 0.806 15 S HN 0.418 nan 8.310 nan 0.000 0.489 16 Q N 2.912 122.809 119.800 0.161 0.000 2.096 16 Q HA -0.037 4.308 4.340 0.007 0.000 0.204 16 Q C 1.702 177.815 176.000 0.189 0.000 0.982 16 Q CA 2.122 58.025 55.803 0.167 0.000 0.850 16 Q CB -0.809 27.986 28.738 0.095 0.000 0.901 16 Q HN 0.792 nan 8.270 nan 0.000 0.422 17 N N -0.746 118.030 118.700 0.127 0.000 2.069 17 N HA -0.208 4.536 4.740 0.007 0.000 0.191 17 N C 1.769 177.329 175.510 0.083 0.000 1.031 17 N CA 1.039 54.135 53.050 0.077 0.000 0.852 17 N CB -0.159 38.335 38.487 0.011 0.000 1.018 17 N HN 0.156 nan 8.380 nan 0.000 0.423 18 R N 0.421 120.993 120.500 0.120 0.000 2.080 18 R HA -0.186 4.158 4.340 0.007 0.000 0.236 18 R C 2.087 178.402 176.300 0.025 0.000 1.137 18 R CA 1.450 57.595 56.100 0.075 0.000 0.943 18 R CB -0.511 29.867 30.300 0.130 0.000 0.846 18 R HN 0.202 nan 8.270 nan 0.000 0.431 19 F N 2.163 122.084 119.950 -0.047 0.000 2.063 19 F HA -0.297 4.234 4.527 0.007 0.000 0.298 19 F C 1.810 177.576 175.800 -0.055 0.000 1.109 19 F CA 2.319 60.273 58.000 -0.077 0.000 1.212 19 F CB -0.365 38.686 39.000 0.085 0.000 0.973 19 F HN 0.137 nan 8.300 nan 0.000 0.480 20 D N -0.524 119.936 120.400 0.100 0.000 2.117 20 D HA -0.144 4.500 4.640 0.007 0.000 0.197 20 D C 2.513 178.760 176.300 -0.087 0.000 0.987 20 D CA 1.568 55.566 54.000 -0.003 0.000 0.829 20 D CB -0.554 40.288 40.800 0.071 0.000 0.961 20 D HN 0.240 nan 8.370 nan 0.000 0.460 21 S N 0.150 115.812 115.700 -0.064 0.000 2.368 21 S HA -0.081 4.394 4.470 0.007 0.000 0.225 21 S C 2.158 176.682 174.600 -0.128 0.000 1.030 21 S CA 0.524 58.679 58.200 -0.075 0.000 0.999 21 S CB -0.238 62.932 63.200 -0.049 0.000 0.844 21 S HN 0.249 nan 8.310 nan 0.000 0.459 22 L N 1.257 122.361 121.223 -0.197 0.000 2.012 22 L HA -0.148 4.197 4.340 0.007 0.000 0.210 22 L C 2.269 178.969 176.870 -0.285 0.000 1.073 22 L CA 1.026 55.713 54.840 -0.254 0.000 0.748 22 L CB -0.731 41.120 42.059 -0.346 0.000 0.891 22 L HN 0.312 nan 8.230 nan 0.000 0.431 23 I N -0.390 119.956 120.570 -0.373 0.000 2.179 23 I HA -0.230 3.944 4.170 0.007 0.000 0.242 23 I C 2.578 178.622 176.117 -0.123 0.000 1.088 23 I CA 1.695 62.809 61.300 -0.310 0.000 1.357 23 I CB -1.546 36.253 38.000 -0.335 0.000 1.051 23 I HN 0.297 nan 8.210 nan 0.000 0.409 24 T N 0.676 115.172 114.554 -0.096 0.000 2.684 24 T HA -0.199 4.156 4.350 0.007 0.000 0.267 24 T C 1.858 176.542 174.700 -0.027 0.000 1.036 24 T CA 1.610 63.688 62.100 -0.037 0.000 1.148 24 T CB -0.192 68.656 68.868 -0.034 0.000 0.863 24 T HN 0.212 nan 8.240 nan 0.000 0.436 25 E N 0.584 120.752 120.200 -0.054 0.000 2.106 25 E HA 0.015 4.370 4.350 0.007 0.000 0.192 25 E C 1.965 178.546 176.600 -0.031 0.000 0.984 25 E CA 0.265 56.639 56.400 -0.042 0.000 0.806 25 E CB -0.526 29.140 29.700 -0.057 0.000 0.750 25 E HN 0.233 nan 8.360 nan 0.000 0.458 26 L N 0.145 121.333 121.223 -0.057 0.000 2.042 26 L HA -0.076 4.268 4.340 0.007 0.000 0.210 26 L C 2.025 178.955 176.870 0.099 0.000 1.076 26 L CA 2.353 57.174 54.840 -0.032 0.000 0.749 26 L CB -1.037 40.929 42.059 -0.156 0.000 0.893 26 L HN 0.200 nan 8.230 nan 0.000 0.432 27 G N -0.912 107.973 108.800 0.141 0.000 2.421 27 G HA2 -0.258 3.706 3.960 0.007 0.000 0.216 27 G HA3 -0.258 3.706 3.960 0.007 0.000 0.216 27 G C 1.693 176.644 174.900 0.086 0.000 1.171 27 G CA 0.798 45.998 45.100 0.166 0.000 0.775 27 G HN 0.405 nan 8.290 nan 0.000 0.543 28 K N 0.089 120.515 120.400 0.044 0.000 2.057 28 K HA -0.045 4.279 4.320 0.007 0.000 0.207 28 K C 2.415 179.027 176.600 0.019 0.000 1.049 28 K CA 1.109 57.408 56.287 0.021 0.000 0.931 28 K CB -0.044 32.459 32.500 0.006 0.000 0.714 28 K HN 0.201 nan 8.250 nan 0.000 0.440 29 E N 0.479 120.690 120.200 0.018 0.000 2.158 29 E HA -0.059 4.295 4.350 0.007 0.000 0.191 29 E C 0.681 177.295 176.600 0.024 0.000 0.982 29 E CA 0.681 57.087 56.400 0.008 0.000 0.823 29 E CB -0.247 29.448 29.700 -0.009 0.000 0.766 29 E HN 0.359 nan 8.360 nan 0.000 0.468 30 T N 0.493 115.085 114.554 0.064 0.000 2.853 30 T HA 0.137 4.491 4.350 0.007 0.000 0.298 30 T C -2.014 172.720 174.700 0.057 0.000 0.978 30 T CA -1.457 60.703 62.100 0.099 0.000 1.152 30 T CB 1.362 70.376 68.868 0.242 0.000 0.914 30 T HN -0.211 nan 8.240 nan 0.000 0.539 31 P HA -0.003 nan 4.420 nan 0.000 0.217 31 P C 0.465 177.734 177.300 -0.052 0.000 1.150 31 P CA 0.776 63.867 63.100 -0.016 0.000 0.832 31 P CB 0.136 31.823 31.700 -0.022 0.000 0.787 32 K N 0.798 121.146 120.400 -0.087 0.000 2.382 32 K HA 0.044 4.369 4.320 0.007 0.000 0.275 32 K C 0.425 176.849 176.600 -0.293 0.000 1.009 32 K CA -0.047 56.101 56.287 -0.232 0.000 0.970 32 K CB 0.129 32.399 32.500 -0.384 0.000 0.934 32 K HN -0.182 nan 8.250 nan 0.000 0.479 33 K N 3.777 124.006 120.400 -0.286 0.000 2.349 33 K HA 0.041 4.365 4.320 0.007 0.000 0.288 33 K C -0.895 175.433 176.600 -0.453 0.000 1.058 33 K CA -0.251 55.883 56.287 -0.254 0.000 0.953 33 K CB 0.322 32.726 32.500 -0.160 0.000 0.997 33 K HN 0.644 nan 8.250 nan 0.000 0.477 34 H N 1.864 120.714 119.070 -0.368 0.000 2.476 34 H HA 0.097 4.657 4.556 0.007 0.000 0.328 34 H C 0.046 175.100 175.328 -0.457 0.000 1.073 34 H CA -0.524 55.155 56.048 -0.614 0.000 1.229 34 H CB 1.652 30.515 29.762 -1.499 0.000 1.432 34 H HN 0.688 nan 8.280 nan 0.000 0.477 35 S N 2.065 117.638 115.700 -0.212 0.000 2.592 35 S HA 0.320 4.794 4.470 0.007 0.000 0.271 35 S C 0.245 174.808 174.600 -0.060 0.000 1.326 35 S CA -0.793 57.341 58.200 -0.111 0.000 1.024 35 S CB 1.244 64.397 63.200 -0.080 0.000 0.921 35 S HN 0.301 nan 8.310 nan 0.000 0.527 36 V N 2.899 122.820 119.914 0.011 0.000 2.376 36 V HA 0.459 4.583 4.120 0.007 0.000 0.287 36 V C -0.583 175.553 176.094 0.071 0.000 1.015 36 V CA -0.684 61.668 62.300 0.086 0.000 0.834 36 V CB 0.979 32.871 31.823 0.114 0.000 1.001 36 V HN 0.860 nan 8.190 nan 0.000 0.428 37 L N 6.116 127.384 121.223 0.075 0.000 2.307 37 L HA 0.634 4.978 4.340 0.007 0.000 0.284 37 L C -0.295 176.630 176.870 0.092 0.000 1.023 37 L CA 0.075 54.966 54.840 0.084 0.000 0.810 37 L CB 1.282 43.382 42.059 0.067 0.000 1.231 37 L HN 0.501 nan 8.230 nan 0.000 0.423 38 K N 5.517 125.969 120.400 0.087 0.000 2.376 38 K HA 0.568 4.892 4.320 0.007 0.000 0.257 38 K C -1.587 175.004 176.600 -0.015 0.000 0.939 38 K CA -0.798 55.514 56.287 0.041 0.000 0.809 38 K CB 2.044 34.565 32.500 0.035 0.000 1.121 38 K HN 0.373 nan 8.250 nan 0.000 0.425 39 L N 1.735 122.895 121.223 -0.106 0.000 2.329 39 L HA 0.395 4.740 4.340 0.007 0.000 0.279 39 L C -0.128 176.572 176.870 -0.283 0.000 1.014 39 L CA -0.230 54.447 54.840 -0.271 0.000 0.814 39 L CB 2.010 43.890 42.059 -0.298 0.000 1.257 39 L HN 0.519 nan 8.230 nan 0.000 0.424 40 T N 2.383 116.756 114.554 -0.302 0.000 2.809 40 T HA 0.491 4.845 4.350 0.007 0.000 0.296 40 T C -0.336 174.190 174.700 -0.291 0.000 1.015 40 T CA -0.462 61.468 62.100 -0.284 0.000 0.954 40 T CB 1.180 69.927 68.868 -0.201 0.000 0.950 40 T HN 0.173 nan 8.240 nan 0.000 0.450 41 V N 5.099 124.838 119.914 -0.291 0.000 2.488 41 V HA 0.214 4.338 4.120 0.007 0.000 0.277 41 V C 0.513 176.364 176.094 -0.405 0.000 1.046 41 V CA -0.806 61.330 62.300 -0.272 0.000 0.986 41 V CB 0.785 32.546 31.823 -0.103 0.000 0.989 41 V HN 0.728 nan 8.190 nan 0.000 0.475 42 Q N 2.451 122.018 119.800 -0.388 0.000 2.382 42 Q HA 0.171 4.516 4.340 0.007 0.000 0.229 42 Q C 1.556 177.193 176.000 -0.604 0.000 1.006 42 Q CA 0.354 55.923 55.803 -0.390 0.000 0.916 42 Q CB 0.449 29.056 28.738 -0.218 0.000 1.235 42 Q HN 0.946 nan 8.270 nan 0.000 0.512 43 T N -2.759 111.534 114.554 -0.436 0.000 3.072 43 T HA -0.106 4.248 4.350 0.007 0.000 0.266 43 T C 0.594 175.273 174.700 -0.035 0.000 1.127 43 T CA 1.124 63.001 62.100 -0.371 0.000 1.107 43 T CB -0.061 68.741 68.868 -0.111 0.000 0.910 43 T HN 0.575 nan 8.240 nan 0.000 0.513 44 D N 0.162 120.525 120.400 -0.060 0.000 2.363 44 D HA 0.266 4.911 4.640 0.007 0.000 0.214 44 D C 1.599 177.939 176.300 0.068 0.000 1.093 44 D CA 0.331 54.360 54.000 0.049 0.000 0.837 44 D CB -0.521 40.289 40.800 0.018 0.000 0.948 44 D HN 0.514 nan 8.370 nan 0.000 0.507 45 G N 0.368 109.152 108.800 -0.027 0.000 2.175 45 G HA2 -0.284 3.681 3.960 0.007 0.000 0.244 45 G HA3 -0.284 3.681 3.960 0.007 0.000 0.244 45 G C 0.566 175.459 174.900 -0.012 0.000 0.982 45 G CA 0.520 45.644 45.100 0.040 0.000 0.641 45 G HN 0.778 nan 8.290 nan 0.000 0.527 46 T N -0.779 113.745 114.554 -0.050 0.000 2.788 46 T HA 0.682 5.036 4.350 0.007 0.000 0.287 46 T C 0.361 175.001 174.700 -0.099 0.000 1.007 46 T CA -0.248 61.829 62.100 -0.039 0.000 1.005 46 T CB 1.842 70.695 68.868 -0.024 0.000 1.012 46 T HN 0.619 nan 8.240 nan 0.000 0.530 47 I N 0.956 121.475 120.570 -0.086 0.000 2.498 47 I HA 0.397 4.572 4.170 0.007 0.000 0.290 47 I C 0.144 176.125 176.117 -0.226 0.000 1.032 47 I CA -1.058 60.105 61.300 -0.228 0.000 1.073 47 I CB 2.121 39.919 38.000 -0.336 0.000 1.251 47 I HN 0.566 nan 8.210 nan 0.000 0.426 48 K N 5.346 125.586 120.400 -0.267 0.000 2.130 48 K HA 0.576 4.900 4.320 0.007 0.000 0.268 48 K C -1.553 174.881 176.600 -0.277 0.000 0.983 48 K CA -0.592 55.604 56.287 -0.152 0.000 0.893 48 K CB 1.614 34.059 32.500 -0.092 0.000 1.066 48 K HN 0.356 nan 8.250 nan 0.000 0.450 49 Y N -0.260 120.034 120.300 -0.010 0.000 2.446 49 Y HA 0.349 4.903 4.550 0.007 0.000 0.345 49 Y C 0.196 176.101 175.900 0.008 0.000 0.984 49 Y CA -0.658 57.445 58.100 0.005 0.000 1.058 49 Y CB 2.494 40.967 38.460 0.021 0.000 1.220 49 Y HN 0.436 nan 8.280 nan 0.000 0.455 50 S N 1.068 116.868 115.700 0.168 0.000 2.549 50 S HA 0.762 5.236 4.470 0.007 0.000 0.280 50 S C -0.058 174.606 174.600 0.106 0.000 1.109 50 S CA 0.171 58.434 58.200 0.104 0.000 0.905 50 S CB 1.212 64.447 63.200 0.058 0.000 1.081 50 S HN 1.320 nan 8.310 nan 0.000 0.477 51 G N 2.340 111.188 108.800 0.080 0.000 2.593 51 G HA2 0.091 4.055 3.960 0.007 0.000 0.237 51 G HA3 0.091 4.055 3.960 0.007 0.000 0.237 51 G C -0.257 174.686 174.900 0.073 0.000 1.312 51 G CA 0.229 45.368 45.100 0.066 0.000 0.896 51 G HN 2.201 nan 8.290 nan 0.000 0.574 52 S N -1.996 113.740 115.700 0.060 0.000 2.645 52 S HA 0.568 5.042 4.470 0.007 0.000 0.268 52 S C -1.246 173.370 174.600 0.027 0.000 1.110 52 S CA -0.576 57.662 58.200 0.063 0.000 0.823 52 S CB 1.348 64.582 63.200 0.057 0.000 1.091 52 S HN 1.502 nan 8.310 nan 0.000 0.466 53 I N 2.024 122.606 120.570 0.020 0.000 2.315 53 I HA 0.599 4.773 4.170 0.007 0.000 0.291 53 I C 1.107 177.228 176.117 0.007 0.000 1.006 53 I CA -0.791 60.480 61.300 -0.047 0.000 1.265 53 I CB 0.573 38.444 38.000 -0.216 0.000 1.387 53 I HN 1.027 nan 8.210 nan 0.000 0.475 54 A N 4.892 127.702 122.820 -0.018 0.000 2.531 54 A HA 0.389 4.714 4.320 0.007 0.000 0.236 54 A C 1.348 178.940 177.584 0.013 0.000 1.062 54 A CA 0.451 52.484 52.037 -0.006 0.000 0.760 54 A CB 0.241 19.220 19.000 -0.034 0.000 0.995 54 A HN 0.942 nan 8.150 nan 0.000 0.501 55 A N 2.091 124.930 122.820 0.032 0.000 2.121 55 A HA -0.094 4.231 4.320 0.007 0.000 0.218 55 A C 1.408 179.015 177.584 0.038 0.000 1.154 55 A CA 1.509 53.578 52.037 0.053 0.000 0.679 55 A CB -0.476 18.556 19.000 0.053 0.000 0.795 55 A HN 0.981 nan 8.150 nan 0.000 0.458 56 N N -0.562 118.146 118.700 0.012 0.000 2.203 56 N HA 0.029 4.773 4.740 0.007 0.000 0.207 56 N C -0.559 174.941 175.510 -0.017 0.000 1.130 56 N CA -0.053 52.999 53.050 0.003 0.000 0.861 56 N CB -0.199 38.284 38.487 -0.007 0.000 1.005 56 N HN 0.208 nan 8.380 nan 0.000 0.507 57 D N 0.871 121.254 120.400 -0.030 0.000 2.339 57 D HA 0.137 4.781 4.640 0.007 0.000 0.256 57 D C 0.337 176.618 176.300 -0.032 0.000 1.214 57 D CA -0.175 53.788 54.000 -0.061 0.000 0.877 57 D CB 0.574 41.321 40.800 -0.088 0.000 1.111 57 D HN -0.060 nan 8.370 nan 0.000 0.478 58 N N 2.888 121.574 118.700 -0.022 0.000 2.457 58 N HA -0.076 4.668 4.740 0.007 0.000 0.180 58 N C 0.058 175.601 175.510 0.055 0.000 1.050 58 N CA 0.430 53.492 53.050 0.020 0.000 0.906 58 N CB 0.300 38.801 38.487 0.023 0.000 0.968 58 N HN 0.608 nan 8.380 nan 0.000 0.445 59 E N 0.455 120.682 120.200 0.044 0.000 3.909 59 E HA 0.182 4.536 4.350 0.007 0.000 0.236 59 E C -2.733 173.941 176.600 0.123 0.000 1.222 59 E CA -1.750 54.736 56.400 0.143 0.000 1.205 59 E CB 1.097 30.934 29.700 0.228 0.000 1.249 59 E HN 0.024 nan 8.360 nan 0.000 0.411 60 P HA 0.149 nan 4.420 nan 0.000 0.277 60 P C -0.679 176.711 177.300 0.149 0.000 1.240 60 P CA -0.329 62.755 63.100 -0.026 0.000 0.798 60 P CB 0.591 32.228 31.700 -0.105 0.000 0.979 61 F N 1.801 121.759 119.950 0.013 0.000 2.411 61 F HA 0.389 4.920 4.527 0.006 0.000 0.350 61 F C 0.890 176.689 175.800 -0.003 0.000 1.114 61 F CA -1.095 56.903 58.000 -0.004 0.000 1.135 61 F CB 0.087 39.072 39.000 -0.025 0.000 1.120 61 F HN 0.059 nan 8.300 nan 0.000 0.495 62 I N 4.347 125.038 120.570 0.201 0.000 2.382 62 I HA 0.311 4.485 4.170 0.007 0.000 0.286 62 I C -0.715 175.489 176.117 0.146 0.000 1.002 62 I CA -0.841 60.531 61.300 0.120 0.000 1.135 62 I CB 1.698 39.721 38.000 0.038 0.000 1.288 62 I HN 0.099 nan 8.210 nan 0.000 0.448 63 V N 7.556 127.548 119.914 0.129 0.000 2.465 63 V HA 0.395 4.519 4.120 0.007 0.000 0.279 63 V C 0.153 176.256 176.094 0.015 0.000 1.045 63 V CA -0.268 62.118 62.300 0.144 0.000 0.938 63 V CB 1.578 33.517 31.823 0.194 0.000 0.986 63 V HN 0.477 nan 8.190 nan 0.000 0.467 64 I N 4.464 124.994 120.570 -0.067 0.000 2.411 64 I HA 0.668 4.843 4.170 0.007 0.000 0.284 64 I C 0.610 176.373 176.117 -0.589 0.000 1.012 64 I CA -0.031 61.100 61.300 -0.280 0.000 1.119 64 I CB 1.609 39.462 38.000 -0.245 0.000 1.261 64 I HN 0.749 nan 8.210 nan 0.000 0.448 65 G N 4.971 113.347 108.800 -0.708 0.000 3.140 65 G HA2 0.824 4.788 3.960 0.007 0.000 0.271 65 G HA3 0.824 4.788 3.960 0.007 0.000 0.271 65 G C -1.475 172.740 174.900 -1.141 0.000 1.370 65 G CA -0.451 44.035 45.100 -1.022 0.000 1.014 65 G HN 0.281 nan 8.290 nan 0.000 0.541 66 F N -0.848 119.025 119.950 -0.129 0.000 2.556 66 F HA 0.606 5.137 4.527 0.007 0.000 0.314 66 F C 1.138 176.823 175.800 -0.192 0.000 1.106 66 F CA -0.405 57.487 58.000 -0.179 0.000 0.911 66 F CB 2.012 40.986 39.000 -0.045 0.000 1.190 66 F HN 0.611 nan 8.300 nan 0.000 0.448 67 A N 1.418 124.164 122.820 -0.123 0.000 1.908 67 A HA -0.198 4.126 4.320 0.007 0.000 0.218 67 A C 1.156 178.705 177.584 -0.057 0.000 1.181 67 A CA 1.814 53.778 52.037 -0.123 0.000 0.627 67 A CB -0.531 18.356 19.000 -0.188 0.000 0.818 67 A HN 0.644 nan 8.150 nan 0.000 0.445 68 N N 1.091 119.748 118.700 -0.071 0.000 2.645 68 N HA 0.075 4.819 4.740 0.007 0.000 0.233 68 N C -0.424 175.203 175.510 0.195 0.000 1.058 68 N CA -0.117 52.983 53.050 0.083 0.000 0.942 68 N CB 0.023 38.632 38.487 0.203 0.000 1.210 68 N HN 0.434 nan 8.380 nan 0.000 0.512 69 N N 2.385 121.170 118.700 0.141 0.000 2.273 69 N HA 0.097 4.841 4.740 0.007 0.000 0.231 69 N C -0.060 175.501 175.510 0.085 0.000 1.134 69 N CA -0.219 52.927 53.050 0.160 0.000 0.856 69 N CB 0.116 38.677 38.487 0.124 0.000 1.068 69 N HN 0.334 nan 8.380 nan 0.000 0.510 70 R N 0.016 120.558 120.500 0.071 0.000 2.649 70 R HA 0.196 4.540 4.340 0.007 0.000 0.270 70 R C -0.414 175.894 176.300 0.014 0.000 1.105 70 R CA -0.430 55.692 56.100 0.036 0.000 1.193 70 R CB 0.466 30.788 30.300 0.036 0.000 1.120 70 R HN 0.156 nan 8.270 nan 0.000 0.561 71 D N -0.585 119.815 120.400 0.001 0.000 2.383 71 D HA 0.413 5.057 4.640 0.007 0.000 0.248 71 D C 0.338 176.626 176.300 -0.020 0.000 1.170 71 D CA 0.658 54.649 54.000 -0.015 0.000 0.977 71 D CB 1.113 41.901 40.800 -0.019 0.000 1.120 71 D HN 0.648 nan 8.370 nan 0.000 0.481 72 G N 0.164 108.947 108.800 -0.029 0.000 2.650 72 G HA2 -0.187 3.777 3.960 0.007 0.000 0.686 72 G HA3 -0.187 3.777 3.960 0.007 0.000 0.686 72 G C 0.587 175.465 174.900 -0.036 0.000 1.205 72 G CA 0.055 45.138 45.100 -0.028 0.000 0.781 72 G HN 0.491 nan 8.290 nan 0.000 0.648 73 K N 0.534 120.916 120.400 -0.030 0.000 2.074 73 K HA -0.030 4.294 4.320 0.007 0.000 0.209 73 K C 2.892 179.459 176.600 -0.054 0.000 1.048 73 K CA 2.547 58.815 56.287 -0.033 0.000 0.926 73 K CB -0.352 32.138 32.500 -0.017 0.000 0.713 73 K HN 1.165 nan 8.250 nan 0.000 0.444 74 A N 1.193 123.983 122.820 -0.050 0.000 1.908 74 A HA -0.231 4.093 4.320 0.007 0.000 0.218 74 A C 1.692 179.213 177.584 -0.105 0.000 1.181 74 A CA 2.130 54.127 52.037 -0.067 0.000 0.627 74 A CB -0.791 18.181 19.000 -0.047 0.000 0.818 74 A HN 0.579 nan 8.150 nan 0.000 0.445 75 N N -0.311 118.337 118.700 -0.087 0.000 2.216 75 N HA -0.021 4.724 4.740 0.007 0.000 0.183 75 N C 1.462 176.864 175.510 -0.180 0.000 1.017 75 N CA 1.117 54.102 53.050 -0.109 0.000 0.861 75 N CB -0.104 38.364 38.487 -0.032 0.000 0.986 75 N HN 0.331 nan 8.380 nan 0.000 0.428 76 I N 1.536 122.025 120.570 -0.136 0.000 2.315 76 I HA -0.187 3.987 4.170 0.007 0.000 0.248 76 I C 1.297 177.306 176.117 -0.179 0.000 1.117 76 I CA 1.409 62.623 61.300 -0.143 0.000 1.404 76 I CB -0.913 37.042 38.000 -0.074 0.000 1.071 76 I HN 0.155 nan 8.210 nan 0.000 0.419 77 D N 1.152 121.455 120.400 -0.162 0.000 2.144 77 D HA -0.156 4.488 4.640 0.007 0.000 0.199 77 D C 2.200 178.326 176.300 -0.290 0.000 0.984 77 D CA 1.129 55.035 54.000 -0.157 0.000 0.834 77 D CB -0.042 40.689 40.800 -0.116 0.000 0.955 77 D HN 0.362 nan 8.370 nan 0.000 0.465 78 K N 0.303 120.421 120.400 -0.470 0.000 2.057 78 K HA -0.088 4.236 4.320 0.007 0.000 0.206 78 K C 2.231 178.154 176.600 -1.128 0.000 1.050 78 K CA 0.772 56.503 56.287 -0.928 0.000 0.935 78 K CB -0.067 31.686 32.500 -1.245 0.000 0.715 78 K HN 0.142 nan 8.250 nan 0.000 0.439 79 Q N 0.355 119.684 119.800 -0.785 0.000 2.170 79 Q HA -0.095 4.249 4.340 0.007 0.000 0.203 79 Q C 2.078 177.760 176.000 -0.530 0.000 0.976 79 Q CA 1.404 56.712 55.803 -0.825 0.000 0.858 79 Q CB -0.127 28.049 28.738 -0.937 0.000 0.907 79 Q HN 0.345 nan 8.270 nan 0.000 0.433 80 A N 0.121 122.773 122.820 -0.280 0.000 1.930 80 A HA -0.106 4.218 4.320 0.007 0.000 0.217 80 A C 2.267 179.884 177.584 0.055 0.000 1.175 80 A CA 1.096 53.141 52.037 0.014 0.000 0.627 80 A CB -0.450 18.648 19.000 0.164 0.000 0.815 80 A HN 0.211 nan 8.150 nan 0.000 0.443 81 V N -1.591 118.205 119.914 -0.197 0.000 2.307 81 V HA -0.231 3.893 4.120 0.007 0.000 0.245 81 V C 2.395 178.412 176.094 -0.128 0.000 1.045 81 V CA 1.471 63.575 62.300 -0.327 0.000 1.024 81 V CB -0.990 30.562 31.823 -0.451 0.000 0.651 81 V HN 0.762 nan 8.190 nan 0.000 0.449 82 W N -0.377 120.856 121.300 -0.113 0.000 2.342 82 W HA -0.153 4.511 4.660 0.007 0.000 0.297 82 W C 2.330 178.915 176.519 0.110 0.000 1.213 82 W CA 1.110 58.452 57.345 -0.004 0.000 1.251 82 W CB -1.268 28.190 29.460 -0.003 0.000 1.136 82 W HN 0.275 nan 8.180 nan 0.000 0.526 83 L N 1.582 122.978 121.223 0.289 0.000 2.042 83 L HA -0.230 4.114 4.340 0.007 0.000 0.210 83 L C 2.045 178.910 176.870 -0.009 0.000 1.076 83 L CA 2.323 57.219 54.840 0.093 0.000 0.749 83 L CB -1.468 40.482 42.059 -0.182 0.000 0.893 83 L HN -0.108 nan 8.230 nan 0.000 0.432 84 N N -1.127 117.655 118.700 0.137 0.000 2.166 84 N HA -0.168 4.576 4.740 0.007 0.000 0.186 84 N C 1.680 177.334 175.510 0.239 0.000 1.019 84 N CA 1.872 55.117 53.050 0.325 0.000 0.856 84 N CB -0.294 38.323 38.487 0.217 0.000 0.993 84 N HN 0.447 nan 8.380 nan 0.000 0.426 85 T N -0.124 114.527 114.554 0.163 0.000 2.720 85 T HA -0.082 4.272 4.350 0.007 0.000 0.268 85 T C 1.807 176.602 174.700 0.158 0.000 1.037 85 T CA 1.560 63.754 62.100 0.156 0.000 1.144 85 T CB -0.533 68.444 68.868 0.182 0.000 0.864 85 T HN 0.421 nan 8.240 nan 0.000 0.444 86 A N 0.602 123.514 122.820 0.153 0.000 1.929 86 A HA 0.095 4.419 4.320 0.007 0.000 0.216 86 A C 1.998 179.674 177.584 0.153 0.000 1.176 86 A CA 0.914 53.015 52.037 0.106 0.000 0.628 86 A CB -0.875 18.147 19.000 0.036 0.000 0.816 86 A HN 0.456 nan 8.150 nan 0.000 0.444 87 F N 0.943 120.897 119.950 0.007 0.000 2.102 87 F HA -0.147 4.384 4.527 0.006 0.000 0.298 87 F C 2.174 178.047 175.800 0.122 0.000 1.105 87 F CA 2.107 60.130 58.000 0.038 0.000 1.239 87 F CB -0.080 38.891 39.000 -0.048 0.000 0.991 87 F HN 0.099 nan 8.300 nan 0.000 0.474 88 K N -0.012 120.540 120.400 0.253 0.000 2.097 88 K HA -0.118 4.207 4.320 0.007 0.000 0.206 88 K C 2.268 178.900 176.600 0.055 0.000 1.049 88 K CA 1.060 57.424 56.287 0.129 0.000 0.933 88 K CB -0.515 32.081 32.500 0.160 0.000 0.717 88 K HN 0.346 nan 8.250 nan 0.000 0.442 89 A N 1.427 124.302 122.820 0.092 0.000 1.933 89 A HA -0.126 4.198 4.320 0.007 0.000 0.218 89 A C 2.105 179.753 177.584 0.107 0.000 1.175 89 A CA 1.213 53.312 52.037 0.102 0.000 0.628 89 A CB -0.518 18.577 19.000 0.158 0.000 0.814 89 A HN 0.148 nan 8.150 nan 0.000 0.444 90 L N -0.397 120.899 121.223 0.120 0.000 2.072 90 L HA -0.115 4.229 4.340 0.007 0.000 0.205 90 L C 2.625 179.622 176.870 0.212 0.000 1.079 90 L CA 1.327 56.311 54.840 0.240 0.000 0.752 90 L CB -0.438 41.754 42.059 0.222 0.000 0.906 90 L HN 0.415 nan 8.230 nan 0.000 0.436 91 V N -1.780 118.080 119.914 -0.091 0.000 2.809 91 V HA -0.162 3.962 4.120 0.007 0.000 0.256 91 V C 2.090 178.115 176.094 -0.115 0.000 1.080 91 V CA 1.375 63.515 62.300 -0.267 0.000 1.102 91 V CB -0.527 30.980 31.823 -0.527 0.000 0.705 91 V HN 0.385 nan 8.190 nan 0.000 0.475 92 K N -0.021 120.346 120.400 -0.055 0.000 2.432 92 K HA 0.033 4.358 4.320 0.007 0.000 0.196 92 K C 1.795 178.347 176.600 -0.079 0.000 1.038 92 K CA 1.366 57.622 56.287 -0.052 0.000 0.986 92 K CB 0.039 32.522 32.500 -0.030 0.000 0.782 92 K HN 0.593 nan 8.250 nan 0.000 0.485 93 T N -0.776 113.720 114.554 -0.097 0.000 3.056 93 T HA 0.091 4.445 4.350 0.007 0.000 0.241 93 T C -0.207 174.267 174.700 -0.378 0.000 1.006 93 T CA 0.467 62.381 62.100 -0.311 0.000 1.115 93 T CB 0.125 68.704 68.868 -0.481 0.000 0.939 93 T HN -0.052 nan 8.240 nan 0.000 0.462 94 Y N 0.873 121.252 120.300 0.131 0.000 2.429 94 Y HA 0.426 4.980 4.550 0.007 0.000 0.342 94 Y C 0.098 176.150 175.900 0.253 0.000 1.004 94 Y CA -1.484 56.750 58.100 0.223 0.000 1.075 94 Y CB 0.871 39.521 38.460 0.318 0.000 1.214 94 Y HN 0.160 nan 8.280 nan 0.000 0.455 95 H N 5.132 124.372 119.070 0.284 0.000 2.872 95 H HA 0.348 4.908 4.556 0.007 0.000 0.273 95 H C -1.597 173.888 175.328 0.262 0.000 1.205 95 H CA -0.598 55.535 56.048 0.141 0.000 1.342 95 H CB -0.126 29.694 29.762 0.097 0.000 1.469 95 H HN 0.599 nan 8.280 nan 0.000 0.487 96 F N 3.655 123.636 119.950 0.051 0.000 2.556 96 F HA 0.277 4.808 4.527 0.007 0.000 0.314 96 F C -0.164 175.656 175.800 0.034 0.000 1.106 96 F CA -1.265 56.731 58.000 -0.007 0.000 0.911 96 F CB 1.074 40.111 39.000 0.062 0.000 1.190 96 F HN 0.278 nan 8.300 nan 0.000 0.448 97 N N 0.326 119.088 118.700 0.103 0.000 2.200 97 N HA 0.208 4.952 4.740 0.007 0.000 0.224 97 N C -1.204 174.322 175.510 0.027 0.000 1.179 97 N CA -0.235 52.825 53.050 0.016 0.000 0.877 97 N CB -0.356 38.127 38.487 -0.007 0.000 1.072 97 N HN 0.853 nan 8.380 nan 0.000 0.519 98 H N -0.497 118.777 119.070 0.341 0.000 2.894 98 H HA 0.587 5.146 4.556 0.005 0.000 0.367 98 H C -1.428 174.113 175.328 0.354 0.000 1.144 98 H CA -0.894 55.310 56.048 0.260 0.000 1.180 98 H CB 1.581 31.391 29.762 0.081 0.000 1.758 98 H HN 0.119 nan 8.280 nan 0.000 0.541 99 F N -0.348 119.632 119.950 0.049 0.000 2.711 99 F HA 0.662 5.193 4.527 0.008 0.000 0.313 99 F C -2.034 173.506 175.800 -0.433 0.000 1.141 99 F CA -1.185 56.740 58.000 -0.125 0.000 0.941 99 F CB 1.211 40.336 39.000 0.208 0.000 1.349 99 F HN 0.323 nan 8.300 nan 0.000 0.464 100 Y N 0.982 121.351 120.300 0.114 0.000 2.509 100 Y HA 0.838 5.392 4.550 0.006 0.000 0.341 100 Y C -0.097 175.787 175.900 -0.027 0.000 1.038 100 Y CA -1.304 56.755 58.100 -0.067 0.000 1.089 100 Y CB 1.991 40.448 38.460 -0.005 0.000 1.241 100 Y HN 0.939 nan 8.280 nan 0.000 0.468 101 A N 2.347 125.094 122.820 -0.120 0.000 2.371 101 A HA 0.757 5.082 4.320 0.007 0.000 0.311 101 A C -2.006 175.430 177.584 -0.248 0.000 1.068 101 A CA -0.651 51.119 52.037 -0.444 0.000 0.744 101 A CB 1.264 19.386 19.000 -1.463 0.000 1.239 101 A HN 0.689 nan 8.150 nan 0.000 0.435 102 L N 2.122 123.342 121.223 -0.005 0.000 2.356 102 L HA 0.815 5.159 4.340 0.007 0.000 0.277 102 L C 0.140 177.258 176.870 0.414 0.000 0.996 102 L CA 0.055 54.977 54.840 0.138 0.000 0.822 102 L CB 1.917 44.047 42.059 0.118 0.000 1.256 102 L HN 0.795 nan 8.230 nan 0.000 0.413 103 G N 2.946 111.998 108.800 0.420 0.000 2.574 103 G HA2 0.294 4.258 3.960 0.007 0.000 0.306 103 G HA3 0.294 4.258 3.960 0.007 0.000 0.306 103 G C -1.585 173.561 174.900 0.410 0.000 1.334 103 G CA -0.338 45.095 45.100 0.555 0.000 0.954 103 G HN 0.794 nan 8.290 nan 0.000 0.500 104 H N 2.948 122.175 119.070 0.263 0.000 2.517 104 H HA 0.483 5.043 4.556 0.007 0.000 0.317 104 H C 0.862 176.258 175.328 0.113 0.000 1.080 104 H CA 0.429 56.600 56.048 0.206 0.000 1.301 104 H CB 1.400 31.353 29.762 0.319 0.000 1.425 104 H HN 0.804 nan 8.280 nan 0.000 0.471 105 S N 3.800 119.365 115.700 -0.226 0.000 4.059 105 S HA -0.346 4.128 4.470 0.007 0.000 0.624 105 S C 1.392 175.910 174.600 -0.136 0.000 2.019 105 S CA 1.367 59.390 58.200 -0.295 0.000 4.197 105 S CB -1.155 61.715 63.200 -0.551 0.000 0.215 105 S HN 0.941 nan 8.310 nan 0.000 0.609 106 N N 2.024 120.649 118.700 -0.125 0.000 2.348 106 N HA -0.025 4.720 4.740 0.007 0.000 0.185 106 N C 1.741 177.251 175.510 0.001 0.000 1.019 106 N CA 1.536 54.546 53.050 -0.067 0.000 0.880 106 N CB -1.412 37.044 38.487 -0.052 0.000 0.965 106 N HN 0.740 nan 8.380 nan 0.000 0.437 107 G N 0.169 108.988 108.800 0.031 0.000 2.475 107 G HA2 -0.218 3.746 3.960 0.007 0.000 0.220 107 G HA3 -0.218 3.746 3.960 0.007 0.000 0.220 107 G C 1.596 176.648 174.900 0.253 0.000 1.125 107 G CA 1.115 46.291 45.100 0.127 0.000 0.755 107 G HN 0.438 nan 8.290 nan 0.000 0.565 108 G N 0.802 109.736 108.800 0.223 0.000 2.408 108 G HA2 -0.083 3.881 3.960 0.007 0.000 0.217 108 G HA3 -0.083 3.881 3.960 0.007 0.000 0.217 108 G C 1.769 176.844 174.900 0.291 0.000 1.150 108 G CA 0.713 46.001 45.100 0.313 0.000 0.776 108 G HN 0.432 nan 8.290 nan 0.000 0.542 109 L N 0.072 121.345 121.223 0.083 0.000 2.027 109 L HA 0.004 4.348 4.340 0.007 0.000 0.206 109 L C 2.842 179.807 176.870 0.158 0.000 1.074 109 L CA 0.702 55.597 54.840 0.092 0.000 0.745 109 L CB -0.622 41.419 42.059 -0.029 0.000 0.898 109 L HN 0.160 nan 8.230 nan 0.000 0.433 110 I N -0.906 119.729 120.570 0.107 0.000 2.118 110 I HA -0.321 3.854 4.170 0.007 0.000 0.241 110 I C 2.469 178.681 176.117 0.159 0.000 1.070 110 I CA 1.993 63.331 61.300 0.064 0.000 1.327 110 I CB -0.439 37.552 38.000 -0.015 0.000 1.034 110 I HN 0.264 nan 8.210 nan 0.000 0.405 111 W N 0.980 122.422 121.300 0.237 0.000 2.338 111 W HA -0.228 4.437 4.660 0.008 0.000 0.304 111 W C 2.849 179.578 176.519 0.350 0.000 1.212 111 W CA 1.665 59.193 57.345 0.305 0.000 1.264 111 W CB -0.578 29.058 29.460 0.295 0.000 1.142 111 W HN 0.034 nan 8.180 nan 0.000 0.512 112 T N 0.613 115.515 114.554 0.580 0.000 2.746 112 T HA -0.223 4.132 4.350 0.007 0.000 0.267 112 T C 1.663 176.532 174.700 0.282 0.000 1.039 112 T CA 1.404 63.790 62.100 0.477 0.000 1.142 112 T CB -0.675 68.483 68.868 0.483 0.000 0.866 112 T HN -0.031 nan 8.240 nan 0.000 0.444 113 L N 0.791 122.139 121.223 0.208 0.000 2.056 113 L HA 0.091 4.436 4.340 0.007 0.000 0.207 113 L C 2.036 178.884 176.870 -0.036 0.000 1.078 113 L CA 1.530 56.396 54.840 0.044 0.000 0.749 113 L CB -0.914 41.163 42.059 0.030 0.000 0.901 113 L HN 0.279 nan 8.230 nan 0.000 0.433 114 F N -0.265 119.704 119.950 0.031 0.000 2.120 114 F HA -0.258 4.273 4.527 0.007 0.000 0.300 114 F C 1.985 177.823 175.800 0.064 0.000 1.095 114 F CA 1.951 60.003 58.000 0.088 0.000 1.249 114 F CB -0.338 38.740 39.000 0.130 0.000 0.995 114 F HN 0.069 nan 8.300 nan 0.000 0.480 115 L N -0.073 121.243 121.223 0.156 0.000 2.141 115 L HA -0.144 4.200 4.340 0.007 0.000 0.209 115 L C 2.332 179.141 176.870 -0.102 0.000 1.094 115 L CA 1.437 56.307 54.840 0.050 0.000 0.763 115 L CB -0.734 41.505 42.059 0.301 0.000 0.908 115 L HN 0.186 nan 8.230 nan 0.000 0.437 116 E N -0.128 120.008 120.200 -0.105 0.000 2.107 116 E HA -0.116 4.238 4.350 0.007 0.000 0.191 116 E C 2.181 178.609 176.600 -0.288 0.000 0.982 116 E CA 0.825 57.141 56.400 -0.140 0.000 0.809 116 E CB 0.178 29.823 29.700 -0.093 0.000 0.756 116 E HN 0.446 nan 8.360 nan 0.000 0.459 117 R N -1.210 118.972 120.500 -0.531 0.000 2.257 117 R HA 0.101 4.445 4.340 0.007 0.000 0.195 117 R C 1.075 177.007 176.300 -0.613 0.000 0.921 117 R CA 0.413 56.055 56.100 -0.763 0.000 1.069 117 R CB 0.461 29.980 30.300 -1.301 0.000 1.115 117 R HN 0.159 nan 8.270 nan 0.000 0.571 118 Y N -0.533 119.520 120.300 -0.412 0.000 2.467 118 Y HA 0.151 4.705 4.550 0.007 0.000 0.259 118 Y C 1.639 177.186 175.900 -0.588 0.000 1.084 118 Y CA -0.863 56.975 58.100 -0.437 0.000 1.275 118 Y CB -0.224 38.031 38.460 -0.342 0.000 1.208 118 Y HN -0.096 nan 8.280 nan 0.000 0.511 119 L N 2.142 122.911 121.223 -0.757 0.000 2.083 119 L HA -0.174 4.171 4.340 0.007 0.000 0.209 119 L C 2.255 179.056 176.870 -0.114 0.000 1.083 119 L CA 1.965 56.504 54.840 -0.502 0.000 0.752 119 L CB -0.654 41.195 42.059 -0.349 0.000 0.899 119 L HN 0.249 nan 8.230 nan 0.000 0.433 120 K N -0.768 119.573 120.400 -0.098 0.000 2.442 120 K HA -0.225 4.099 4.320 0.007 0.000 0.200 120 K C 1.399 178.005 176.600 0.011 0.000 1.045 120 K CA 1.903 58.177 56.287 -0.021 0.000 0.937 120 K CB -0.525 31.956 32.500 -0.031 0.000 0.757 120 K HN 0.544 nan 8.250 nan 0.000 0.474 121 E N 0.769 120.984 120.200 0.025 0.000 2.371 121 E HA 0.007 4.361 4.350 0.007 0.000 0.194 121 E C -0.126 176.526 176.600 0.086 0.000 1.012 121 E CA 0.357 56.793 56.400 0.059 0.000 0.860 121 E CB 0.376 30.123 29.700 0.077 0.000 0.811 121 E HN 0.225 nan 8.360 nan 0.000 0.502 122 S N 2.107 117.881 115.700 0.123 0.000 2.217 122 S HA 0.139 4.614 4.470 0.007 0.000 0.168 122 S C -1.970 172.667 174.600 0.063 0.000 1.526 122 S CA -0.973 57.309 58.200 0.136 0.000 1.150 122 S CB 0.852 64.241 63.200 0.316 0.000 1.158 122 S HN 0.126 nan 8.310 nan 0.000 0.473 123 P HA -0.004 nan 4.420 nan 0.000 0.230 123 P C 0.701 177.947 177.300 -0.089 0.000 1.158 123 P CA 0.696 63.797 63.100 0.002 0.000 0.769 123 P CB 0.211 31.930 31.700 0.031 0.000 0.807 124 K N -0.320 120.014 120.400 -0.110 0.000 2.444 124 K HA 0.154 4.479 4.320 0.007 0.000 0.193 124 K C 0.422 176.791 176.600 -0.385 0.000 1.024 124 K CA -0.153 56.033 56.287 -0.169 0.000 1.077 124 K CB -0.235 32.234 32.500 -0.051 0.000 0.833 124 K HN 0.108 nan 8.250 nan 0.000 0.517 125 V N 2.117 121.807 119.914 -0.373 0.000 2.357 125 V HA 0.234 4.358 4.120 0.007 0.000 0.284 125 V C -0.596 175.373 176.094 -0.209 0.000 1.018 125 V CA -0.943 61.236 62.300 -0.201 0.000 0.841 125 V CB 0.846 32.713 31.823 0.074 0.000 0.991 125 V HN 0.217 nan 8.190 nan 0.000 0.437 126 H N 3.319 122.460 119.070 0.118 0.000 2.529 126 H HA 0.620 5.182 4.556 0.010 0.000 0.348 126 H C -0.258 175.046 175.328 -0.041 0.000 1.152 126 H CA -0.635 55.444 56.048 0.053 0.000 1.202 126 H CB 2.209 31.896 29.762 -0.125 0.000 1.562 126 H HN 0.643 nan 8.280 nan 0.000 0.515 127 I N 1.673 122.164 120.570 -0.131 0.000 2.396 127 I HA 0.051 4.225 4.170 0.007 0.000 0.292 127 I C -0.232 175.712 176.117 -0.289 0.000 0.999 127 I CA -0.209 60.660 61.300 -0.718 0.000 1.310 127 I CB 0.955 38.495 38.000 -0.766 0.000 1.404 127 I HN 0.715 nan 8.210 nan 0.000 0.496 128 D N 6.220 126.436 120.400 -0.307 0.000 2.338 128 D HA 0.187 4.832 4.640 0.007 0.000 0.224 128 D C -0.039 176.279 176.300 0.030 0.000 0.967 128 D CA 0.906 54.874 54.000 -0.054 0.000 0.896 128 D CB 0.403 41.198 40.800 -0.008 0.000 1.028 128 D HN 0.465 nan 8.370 nan 0.000 0.493 129 R N 0.074 120.603 120.500 0.049 0.000 2.604 129 R HA 0.515 4.859 4.340 0.007 0.000 0.281 129 R C -1.570 174.739 176.300 0.014 0.000 1.020 129 R CA -0.846 55.333 56.100 0.132 0.000 0.899 129 R CB 2.558 33.045 30.300 0.312 0.000 1.205 129 R HN -0.072 nan 8.270 nan 0.000 0.450 130 L N 3.498 124.714 121.223 -0.011 0.000 2.356 130 L HA 0.564 4.909 4.340 0.007 0.000 0.277 130 L C -0.978 175.915 176.870 0.040 0.000 0.996 130 L CA -0.361 54.437 54.840 -0.072 0.000 0.822 130 L CB 1.765 43.754 42.059 -0.118 0.000 1.256 130 L HN 0.725 nan 8.230 nan 0.000 0.413 131 M N 4.866 124.498 119.600 0.054 0.000 2.311 131 M HA 0.652 5.137 4.480 0.007 0.000 0.325 131 M C -0.876 175.502 176.300 0.130 0.000 1.061 131 M CA -0.233 55.135 55.300 0.113 0.000 0.957 131 M CB 1.748 34.398 32.600 0.083 0.000 1.646 131 M HN 0.798 nan 8.290 nan 0.000 0.434 132 T N 2.640 117.298 114.554 0.173 0.000 2.885 132 T HA 0.716 5.070 4.350 0.007 0.000 0.285 132 T C -0.586 174.247 174.700 0.221 0.000 1.019 132 T CA -0.741 61.503 62.100 0.241 0.000 1.010 132 T CB 1.245 70.319 68.868 0.343 0.000 1.022 132 T HN 0.646 nan 8.240 nan 0.000 0.466 133 I N 2.210 122.927 120.570 0.245 0.000 2.411 133 I HA 0.545 4.719 4.170 0.007 0.000 0.284 133 I C 0.748 176.997 176.117 0.220 0.000 1.012 133 I CA -0.993 60.456 61.300 0.248 0.000 1.119 133 I CB 1.419 39.613 38.000 0.324 0.000 1.261 133 I HN 1.121 nan 8.210 nan 0.000 0.448 134 A N 3.931 126.855 122.820 0.172 0.000 2.560 134 A HA -0.175 4.149 4.320 0.007 0.000 0.299 134 A C 0.282 177.884 177.584 0.029 0.000 1.484 134 A CA 0.561 52.665 52.037 0.112 0.000 0.749 134 A CB -1.960 17.101 19.000 0.102 0.000 1.072 134 A HN 0.589 nan 8.150 nan 0.000 0.426 135 S N 1.729 117.437 115.700 0.014 0.000 2.475 135 S HA 0.526 5.000 4.470 0.007 0.000 0.281 135 S C -1.929 172.494 174.600 -0.295 0.000 1.198 135 S CA -0.683 57.399 58.200 -0.197 0.000 1.063 135 S CB 1.144 64.142 63.200 -0.338 0.000 0.972 135 S HN 0.515 nan 8.310 nan 0.000 0.486 136 P HA 0.154 nan 4.420 nan 0.000 0.238 136 P C -0.230 176.989 177.300 -0.135 0.000 1.794 136 P CA -0.307 62.706 63.100 -0.145 0.000 1.088 136 P CB -0.202 31.432 31.700 -0.110 0.000 1.923 137 Y N 1.086 121.432 120.300 0.077 0.000 2.403 137 Y HA -0.140 4.415 4.550 0.008 0.000 0.291 137 Y C 1.867 177.831 175.900 0.106 0.000 1.143 137 Y CA 1.342 59.540 58.100 0.165 0.000 1.257 137 Y CB -0.475 38.157 38.460 0.287 0.000 0.984 137 Y HN 0.243 nan 8.280 nan 0.000 0.550 138 N N -0.384 118.285 118.700 -0.052 0.000 2.389 138 N HA 0.126 4.871 4.740 0.007 0.000 0.260 138 N C 0.093 175.483 175.510 -0.201 0.000 1.191 138 N CA 0.074 52.937 53.050 -0.312 0.000 0.885 138 N CB -0.033 37.786 38.487 -1.112 0.000 1.162 138 N HN -0.002 nan 8.380 nan 0.000 0.512 139 M N -0.376 119.166 119.600 -0.097 0.000 7.319 139 M HA -0.343 4.142 4.480 0.007 0.000 0.311 139 M C 1.235 177.477 176.300 -0.096 0.000 0.480 139 M CA 2.087 57.339 55.300 -0.081 0.000 1.311 139 M CB -1.500 31.066 32.600 -0.057 0.000 0.421 139 M HN 0.487 nan 8.290 nan 0.000 0.799 140 E N 0.595 120.747 120.200 -0.080 0.000 2.474 140 E HA 0.219 4.573 4.350 0.007 0.000 0.195 140 E C 0.471 177.028 176.600 -0.072 0.000 1.039 140 E CA 0.633 56.993 56.400 -0.067 0.000 0.881 140 E CB 0.265 29.939 29.700 -0.044 0.000 0.970 140 E HN 0.455 nan 8.360 nan 0.000 0.486 141 S N 1.211 116.848 115.700 -0.105 0.000 2.552 141 S HA -0.031 4.443 4.470 0.007 0.000 0.289 141 S C 1.031 175.575 174.600 -0.093 0.000 1.304 141 S CA 0.538 58.673 58.200 -0.108 0.000 1.063 141 S CB 0.872 63.973 63.200 -0.165 0.000 0.848 141 S HN 0.415 nan 8.310 nan 0.000 0.499 142 T N 1.565 116.095 114.554 -0.040 0.000 3.163 142 T HA 0.238 4.593 4.350 0.007 0.000 0.252 142 T C 0.697 175.409 174.700 0.020 0.000 1.056 142 T CA -0.194 61.906 62.100 -0.000 0.000 0.947 142 T CB 0.011 68.898 68.868 0.031 0.000 1.016 142 T HN 0.405 nan 8.240 nan 0.000 0.554 143 S N 1.663 117.361 115.700 -0.003 0.000 2.603 143 S HA 0.343 4.817 4.470 0.007 0.000 0.268 143 S C 1.442 176.124 174.600 0.136 0.000 1.317 143 S CA 0.056 58.280 58.200 0.040 0.000 1.012 143 S CB 0.874 64.082 63.200 0.013 0.000 0.926 143 S HN 0.589 nan 8.310 nan 0.000 0.539 144 T N -1.051 113.579 114.554 0.128 0.000 3.054 144 T HA 0.162 4.516 4.350 0.007 0.000 0.255 144 T C 1.134 175.865 174.700 0.051 0.000 1.035 144 T CA 0.535 62.720 62.100 0.141 0.000 0.941 144 T CB -0.138 68.772 68.868 0.069 0.000 1.026 144 T HN 0.688 nan 8.240 nan 0.000 0.533 145 T N -1.709 112.883 114.554 0.064 0.000 2.980 145 T HA 0.596 4.950 4.350 0.007 0.000 0.252 145 T C 0.883 175.590 174.700 0.011 0.000 0.962 145 T CA 0.258 62.345 62.100 -0.021 0.000 0.932 145 T CB -0.143 68.703 68.868 -0.037 0.000 1.188 145 T HN 0.464 nan 8.240 nan 0.000 0.500 146 A N 1.744 124.590 122.820 0.044 0.000 2.388 146 A HA 0.629 4.953 4.320 0.007 0.000 0.257 146 A C -0.225 177.366 177.584 0.011 0.000 1.095 146 A CA -0.491 51.553 52.037 0.011 0.000 0.791 146 A CB 0.269 19.263 19.000 -0.010 0.000 1.029 146 A HN 0.455 nan 8.150 nan 0.000 0.489 147 K N 2.054 122.469 120.400 0.025 0.000 2.339 147 K HA 0.382 4.706 4.320 0.007 0.000 0.264 147 K C 0.191 176.830 176.600 0.065 0.000 0.986 147 K CA -0.347 55.989 56.287 0.082 0.000 0.866 147 K CB 1.435 34.055 32.500 0.200 0.000 1.103 147 K HN 0.862 nan 8.250 nan 0.000 0.441 148 T N -0.936 113.634 114.554 0.027 0.000 2.802 148 T HA -0.031 4.324 4.350 0.007 0.000 0.305 148 T C 1.432 176.188 174.700 0.092 0.000 1.053 148 T CA -0.397 61.723 62.100 0.033 0.000 1.058 148 T CB 1.449 70.311 68.868 -0.010 0.000 0.988 148 T HN 0.405 nan 8.240 nan 0.000 0.539 149 S N 0.608 116.338 115.700 0.050 0.000 2.370 149 S HA -0.177 4.297 4.470 0.007 0.000 0.226 149 S C 1.989 176.621 174.600 0.054 0.000 1.033 149 S CA 1.715 59.941 58.200 0.043 0.000 1.011 149 S CB -0.747 62.465 63.200 0.020 0.000 0.852 149 S HN 0.741 nan 8.310 nan 0.000 0.457 150 M N 0.661 120.297 119.600 0.059 0.000 2.082 150 M HA -0.097 4.388 4.480 0.007 0.000 0.258 150 M C 1.684 178.057 176.300 0.122 0.000 1.071 150 M CA 1.953 57.296 55.300 0.072 0.000 1.103 150 M CB -0.861 31.773 32.600 0.057 0.000 1.307 150 M HN 0.461 nan 8.290 nan 0.000 0.409 151 F N 0.469 120.438 119.950 0.031 0.000 2.171 151 F HA -0.132 4.399 4.527 0.007 0.000 0.300 151 F C 1.894 177.750 175.800 0.094 0.000 1.090 151 F CA 1.746 59.797 58.000 0.085 0.000 1.293 151 F CB -0.398 38.643 39.000 0.068 0.000 1.013 151 F HN 0.137 nan 8.300 nan 0.000 0.486 152 K N 0.070 120.485 120.400 0.024 0.000 2.103 152 K HA -0.254 4.070 4.320 0.007 0.000 0.207 152 K C 2.166 178.690 176.600 -0.128 0.000 1.048 152 K CA 1.855 58.105 56.287 -0.061 0.000 0.930 152 K CB -0.329 32.184 32.500 0.021 0.000 0.716 152 K HN 0.461 nan 8.250 nan 0.000 0.444 153 E N 1.035 121.196 120.200 -0.064 0.000 2.046 153 E HA -0.132 4.223 4.350 0.007 0.000 0.190 153 E C 1.999 178.584 176.600 -0.024 0.000 0.982 153 E CA 0.581 56.972 56.400 -0.015 0.000 0.800 153 E CB 0.060 29.801 29.700 0.068 0.000 0.756 153 E HN 0.194 nan 8.360 nan 0.000 0.449 154 L N 0.137 121.320 121.223 -0.066 0.000 2.131 154 L HA -0.179 4.165 4.340 0.007 0.000 0.210 154 L C 2.506 179.236 176.870 -0.233 0.000 1.092 154 L CA 1.148 55.934 54.840 -0.089 0.000 0.759 154 L CB -0.500 41.549 42.059 -0.017 0.000 0.903 154 L HN 0.266 nan 8.230 nan 0.000 0.435 155 Y N 0.489 120.430 120.300 -0.599 0.000 2.286 155 Y HA -0.113 4.442 4.550 0.008 0.000 0.293 155 Y C 2.828 178.479 175.900 -0.415 0.000 1.124 155 Y CA 1.097 58.830 58.100 -0.612 0.000 1.178 155 Y CB -0.137 37.784 38.460 -0.898 0.000 1.010 155 Y HN -0.044 nan 8.280 nan 0.000 0.536 156 R N -0.885 119.388 120.500 -0.378 0.000 2.120 156 R HA -0.192 4.152 4.340 0.007 0.000 0.234 156 R C 0.607 176.482 176.300 -0.709 0.000 1.123 156 R CA 1.710 57.468 56.100 -0.572 0.000 0.975 156 R CB -0.375 29.510 30.300 -0.692 0.000 0.866 156 R HN 0.412 nan 8.270 nan 0.000 0.446 157 Y N 0.458 120.620 120.300 -0.231 0.000 2.571 157 Y HA 0.163 4.717 4.550 0.007 0.000 0.275 157 Y C 1.655 177.416 175.900 -0.231 0.000 1.179 157 Y CA -0.263 57.709 58.100 -0.213 0.000 1.242 157 Y CB 0.129 38.473 38.460 -0.195 0.000 1.126 157 Y HN 0.103 nan 8.280 nan 0.000 0.524 158 R N -0.566 119.803 120.500 -0.219 0.000 2.152 158 R HA -0.124 4.221 4.340 0.007 0.000 0.232 158 R C 1.622 177.818 176.300 -0.173 0.000 1.117 158 R CA 1.791 57.748 56.100 -0.238 0.000 0.981 158 R CB -1.258 28.819 30.300 -0.372 0.000 0.870 158 R HN 0.302 nan 8.270 nan 0.000 0.451 159 T N -2.373 112.079 114.554 -0.170 0.000 3.007 159 T HA 0.021 4.375 4.350 0.007 0.000 0.270 159 T C 1.975 176.636 174.700 -0.066 0.000 1.107 159 T CA 0.790 62.820 62.100 -0.117 0.000 1.118 159 T CB -0.168 68.629 68.868 -0.119 0.000 0.889 159 T HN 0.437 nan 8.240 nan 0.000 0.506 160 G N 1.055 109.826 108.800 -0.048 0.000 2.598 160 G HA2 0.218 4.182 3.960 0.007 0.000 0.215 160 G HA3 0.218 4.182 3.960 0.007 0.000 0.215 160 G C 0.505 175.383 174.900 -0.036 0.000 1.131 160 G CA -0.278 44.796 45.100 -0.044 0.000 0.785 160 G HN 0.517 nan 8.290 nan 0.000 0.539 161 L N 1.692 122.901 121.223 -0.023 0.000 2.483 161 L HA 0.186 4.530 4.340 0.007 0.000 0.276 161 L C -1.631 175.254 176.870 0.025 0.000 1.213 161 L CA -1.485 53.370 54.840 0.025 0.000 0.843 161 L CB 0.415 42.513 42.059 0.065 0.000 1.107 161 L HN -0.002 nan 8.230 nan 0.000 0.487 162 P HA 0.068 nan 4.420 nan 0.000 0.276 162 P C -0.246 177.067 177.300 0.021 0.000 1.235 162 P CA -0.146 62.976 63.100 0.038 0.000 0.772 162 P CB 0.730 32.465 31.700 0.059 0.000 0.871 163 E N 1.298 121.499 120.200 0.001 0.000 2.204 163 E HA -0.107 4.248 4.350 0.007 0.000 0.194 163 E C 1.400 177.982 176.600 -0.030 0.000 0.989 163 E CA 1.310 57.699 56.400 -0.017 0.000 0.824 163 E CB -0.030 29.654 29.700 -0.027 0.000 0.756 163 E HN 0.518 nan 8.360 nan 0.000 0.477 164 S N 0.459 116.144 115.700 -0.025 0.000 2.593 164 S HA 0.045 4.519 4.470 0.007 0.000 0.217 164 S C 0.644 175.234 174.600 -0.016 0.000 0.966 164 S CA -0.472 57.709 58.200 -0.032 0.000 0.914 164 S CB -0.125 63.056 63.200 -0.031 0.000 0.776 164 S HN 0.045 nan 8.310 nan 0.000 0.523 165 L N 2.759 123.977 121.223 -0.008 0.000 2.461 165 L HA 0.391 4.735 4.340 0.007 0.000 0.272 165 L C -0.229 176.636 176.870 -0.008 0.000 1.197 165 L CA 0.936 55.774 54.840 -0.003 0.000 0.836 165 L CB 0.757 42.819 42.059 0.006 0.000 1.105 165 L HN 0.104 nan 8.230 nan 0.000 0.477 166 T N 4.476 119.031 114.554 0.001 0.000 2.770 166 T HA 0.587 4.941 4.350 0.007 0.000 0.283 166 T C -0.838 173.768 174.700 -0.156 0.000 0.988 166 T CA -0.369 61.710 62.100 -0.035 0.000 0.957 166 T CB 1.080 69.985 68.868 0.061 0.000 0.930 166 T HN 0.374 nan 8.240 nan 0.000 0.443 167 V N 4.658 124.395 119.914 -0.295 0.000 2.448 167 V HA 0.472 4.596 4.120 0.007 0.000 0.295 167 V C -1.248 174.488 176.094 -0.597 0.000 1.025 167 V CA -0.986 61.106 62.300 -0.346 0.000 0.859 167 V CB 1.112 32.692 31.823 -0.405 0.000 0.988 167 V HN 0.814 nan 8.190 nan 0.000 0.431 168 Y N 2.107 122.286 120.300 -0.202 0.000 2.335 168 Y HA 0.578 5.132 4.550 0.007 0.000 0.338 168 Y C 0.546 176.332 175.900 -0.190 0.000 0.977 168 Y CA -0.402 57.537 58.100 -0.269 0.000 1.114 168 Y CB 2.092 40.418 38.460 -0.224 0.000 1.182 168 Y HN 0.549 nan 8.280 nan 0.000 0.463 169 S N 4.972 120.599 115.700 -0.121 0.000 2.566 169 S HA 0.569 5.044 4.470 0.007 0.000 0.324 169 S C -0.739 173.885 174.600 0.041 0.000 1.081 169 S CA -0.533 57.694 58.200 0.044 0.000 1.105 169 S CB -0.154 63.139 63.200 0.155 0.000 0.981 169 S HN 0.596 nan 8.310 nan 0.000 0.464 170 I N 4.350 124.976 120.570 0.093 0.000 2.395 170 I HA 0.563 4.738 4.170 0.007 0.000 0.289 170 I C 0.432 176.631 176.117 0.135 0.000 1.023 170 I CA -0.201 61.151 61.300 0.085 0.000 1.350 170 I CB 1.304 39.351 38.000 0.078 0.000 1.409 170 I HN 0.719 nan 8.210 nan 0.000 0.507 171 A N 4.567 127.471 122.820 0.141 0.000 2.454 171 A HA 0.844 5.168 4.320 0.007 0.000 0.302 171 A C -0.105 177.575 177.584 0.160 0.000 1.079 171 A CA -0.448 51.703 52.037 0.190 0.000 0.731 171 A CB 1.359 20.534 19.000 0.291 0.000 1.299 171 A HN 0.749 nan 8.150 nan 0.000 0.413 172 G N -0.794 108.100 108.800 0.156 0.000 2.532 172 G HA2 0.463 4.427 3.960 0.007 0.000 0.291 172 G HA3 0.463 4.427 3.960 0.007 0.000 0.291 172 G C 0.651 175.610 174.900 0.098 0.000 1.349 172 G CA 0.480 45.642 45.100 0.104 0.000 1.038 172 G HN 1.295 nan 8.290 nan 0.000 0.518 173 T N -2.085 112.479 114.554 0.017 0.000 3.085 173 T HA 0.247 4.602 4.350 0.007 0.000 0.264 173 T C 0.035 174.748 174.700 0.022 0.000 1.019 173 T CA -0.213 61.836 62.100 -0.086 0.000 0.910 173 T CB 0.225 68.997 68.868 -0.160 0.000 1.059 173 T HN 0.322 nan 8.240 nan 0.000 0.542 174 E N 2.552 122.793 120.200 0.067 0.000 2.366 174 E HA 0.220 4.574 4.350 0.007 0.000 0.266 174 E C 0.247 176.877 176.600 0.050 0.000 1.015 174 E CA -0.004 56.433 56.400 0.062 0.000 0.906 174 E CB 0.303 29.944 29.700 -0.099 0.000 0.979 174 E HN 0.324 nan 8.360 nan 0.000 0.443 175 N N 3.348 122.137 118.700 0.149 0.000 2.553 175 N HA 0.050 4.795 4.740 0.007 0.000 0.298 175 N C -1.401 174.219 175.510 0.183 0.000 1.596 175 N CA -0.152 52.987 53.050 0.148 0.000 0.910 175 N CB 0.325 38.924 38.487 0.186 0.000 1.336 175 N HN 0.445 nan 8.380 nan 0.000 0.497 176 Y N -2.356 117.975 120.300 0.052 0.000 2.662 176 Y HA 0.543 5.098 4.550 0.008 0.000 0.335 176 Y C 1.059 176.973 175.900 0.023 0.000 1.066 176 Y CA -0.809 57.309 58.100 0.031 0.000 1.116 176 Y CB 0.425 38.898 38.460 0.022 0.000 1.308 176 Y HN -0.130 nan 8.280 nan 0.000 0.502 177 T N -2.790 111.845 114.554 0.135 0.000 3.001 177 T HA 0.110 4.464 4.350 0.007 0.000 0.251 177 T C 0.534 175.286 174.700 0.088 0.000 1.040 177 T CA 0.185 62.306 62.100 0.034 0.000 0.985 177 T CB -0.699 68.190 68.868 0.034 0.000 1.011 177 T HN 0.813 nan 8.240 nan 0.000 0.509 178 S N 1.865 117.729 115.700 0.273 0.000 2.573 178 S HA 0.018 4.492 4.470 0.007 0.000 0.297 178 S C -0.435 174.242 174.600 0.128 0.000 1.280 178 S CA -0.354 57.974 58.200 0.213 0.000 1.061 178 S CB -0.220 63.142 63.200 0.270 0.000 0.812 178 S HN 0.348 nan 8.310 nan 0.000 0.500 179 D N 2.067 122.497 120.400 0.050 0.000 2.345 179 D HA 0.542 5.186 4.640 0.007 0.000 0.247 179 D C 0.488 176.753 176.300 -0.058 0.000 1.108 179 D CA 0.534 54.532 54.000 -0.004 0.000 0.894 179 D CB 0.837 41.631 40.800 -0.010 0.000 1.203 179 D HN 0.799 nan 8.370 nan 0.000 0.430 180 G N 0.555 109.300 108.800 -0.091 0.000 2.322 180 G HA2 0.523 4.487 3.960 0.007 0.000 0.309 180 G HA3 0.523 4.487 3.960 0.007 0.000 0.309 180 G C -0.560 174.306 174.900 -0.057 0.000 1.121 180 G CA -0.419 44.653 45.100 -0.047 0.000 0.886 180 G HN 0.423 nan 8.290 nan 0.000 0.447 181 T N -0.667 113.834 114.554 -0.088 0.000 2.889 181 T HA 0.604 4.959 4.350 0.007 0.000 0.315 181 T C -0.538 174.063 174.700 -0.166 0.000 1.291 181 T CA -0.370 61.626 62.100 -0.174 0.000 1.028 181 T CB 1.459 70.090 68.868 -0.395 0.000 1.235 181 T HN 1.293 nan 8.240 nan 0.000 0.491 182 V N 0.478 120.303 119.914 -0.149 0.000 2.547 182 V HA 0.903 5.027 4.120 0.007 0.000 0.299 182 V C -2.824 173.202 176.094 -0.114 0.000 1.040 182 V CA -2.792 59.442 62.300 -0.110 0.000 0.913 182 V CB 1.157 32.934 31.823 -0.077 0.000 0.992 182 V HN 0.832 nan 8.190 nan 0.000 0.449 183 P HA 0.174 nan 4.420 nan 0.000 0.278 183 P C 0.048 177.362 177.300 0.023 0.000 1.238 183 P CA -0.152 62.932 63.100 -0.028 0.000 0.794 183 P CB 0.625 32.320 31.700 -0.008 0.000 0.955 184 Y N 3.821 124.120 120.300 -0.003 0.000 2.151 184 Y HA -0.329 4.225 4.550 0.007 0.000 0.284 184 Y C 1.703 177.651 175.900 0.080 0.000 1.166 184 Y CA 2.118 60.242 58.100 0.041 0.000 1.163 184 Y CB -0.876 37.610 38.460 0.042 0.000 0.974 184 Y HN 0.254 nan 8.280 nan 0.000 0.511 185 N N -0.404 118.243 118.700 -0.087 0.000 2.205 185 N HA -0.190 4.554 4.740 0.007 0.000 0.186 185 N C 2.162 177.654 175.510 -0.031 0.000 1.015 185 N CA 1.401 54.408 53.050 -0.072 0.000 0.862 185 N CB -0.634 37.904 38.487 0.086 0.000 0.986 185 N HN 0.452 nan 8.380 nan 0.000 0.429 186 S N 0.035 115.675 115.700 -0.101 0.000 2.357 186 S HA -0.009 4.465 4.470 0.007 0.000 0.221 186 S C 2.014 176.622 174.600 0.013 0.000 1.031 186 S CA 0.690 58.798 58.200 -0.153 0.000 0.982 186 S CB -0.307 62.800 63.200 -0.155 0.000 0.853 186 S HN 0.041 nan 8.310 nan 0.000 0.458 187 V N 2.760 122.675 119.914 0.002 0.000 2.392 187 V HA -0.158 3.967 4.120 0.007 0.000 0.249 187 V C 2.444 178.629 176.094 0.152 0.000 1.059 187 V CA 2.151 64.536 62.300 0.142 0.000 1.051 187 V CB -1.191 30.680 31.823 0.081 0.000 0.658 187 V HN 0.565 nan 8.190 nan 0.000 0.455 188 N N -0.701 117.911 118.700 -0.146 0.000 2.453 188 N HA -0.156 4.589 4.740 0.007 0.000 0.183 188 N C 1.479 176.917 175.510 -0.121 0.000 1.041 188 N CA 0.877 53.801 53.050 -0.209 0.000 0.900 188 N CB -0.300 37.883 38.487 -0.506 0.000 0.961 188 N HN 0.545 nan 8.380 nan 0.000 0.443 189 Y N 0.021 120.218 120.300 -0.172 0.000 2.574 189 Y HA 0.079 4.633 4.550 0.007 0.000 0.294 189 Y C 2.328 178.123 175.900 -0.175 0.000 1.142 189 Y CA 0.736 58.732 58.100 -0.174 0.000 1.314 189 Y CB -0.795 37.535 38.460 -0.217 0.000 0.991 189 Y HN 0.096 nan 8.280 nan 0.000 0.555 190 G N 0.881 109.590 108.800 -0.151 0.000 2.505 190 G HA2 -0.376 3.588 3.960 0.007 0.000 0.220 190 G HA3 -0.376 3.588 3.960 0.007 0.000 0.220 190 G C 1.769 176.410 174.900 -0.431 0.000 1.145 190 G CA 1.442 46.141 45.100 -0.668 0.000 0.761 190 G HN 0.533 nan 8.290 nan 0.000 0.571 191 K N -0.581 119.574 120.400 -0.409 0.000 2.209 191 K HA -0.096 4.228 4.320 0.007 0.000 0.204 191 K C 2.056 178.355 176.600 -0.502 0.000 1.048 191 K CA 1.325 57.251 56.287 -0.603 0.000 0.940 191 K CB -0.482 31.832 32.500 -0.311 0.000 0.729 191 K HN 0.378 nan 8.250 nan 0.000 0.451 192 Y N 1.442 121.666 120.300 -0.127 0.000 2.352 192 Y HA 0.001 4.556 4.550 0.007 0.000 0.292 192 Y C 2.093 178.028 175.900 0.059 0.000 1.136 192 Y CA 0.318 58.434 58.100 0.027 0.000 1.227 192 Y CB -0.409 38.127 38.460 0.127 0.000 0.991 192 Y HN -0.033 nan 8.280 nan 0.000 0.545 193 I N -1.799 118.742 120.570 -0.048 0.000 2.277 193 I HA -0.230 3.945 4.170 0.007 0.000 0.243 193 I C 1.544 177.330 176.117 -0.552 0.000 1.094 193 I CA 1.312 62.380 61.300 -0.387 0.000 1.393 193 I CB -0.258 37.291 38.000 -0.753 0.000 1.078 193 I HN 0.017 nan 8.210 nan 0.000 0.417 194 F N 0.264 119.963 119.950 -0.420 0.000 2.374 194 F HA 0.131 4.661 4.527 0.006 0.000 0.291 194 F C 1.242 176.799 175.800 -0.405 0.000 1.084 194 F CA -0.052 57.660 58.000 -0.479 0.000 1.413 194 F CB -0.451 38.089 39.000 -0.768 0.000 1.099 194 F HN -0.072 nan 8.300 nan 0.000 0.534 195 Q N 1.152 120.777 119.800 -0.291 0.000 2.337 195 Q HA 0.032 4.376 4.340 0.007 0.000 0.270 195 Q C -0.142 175.830 176.000 -0.048 0.000 1.002 195 Q CA 0.405 56.133 55.803 -0.125 0.000 0.888 195 Q CB 0.409 29.102 28.738 -0.076 0.000 1.222 195 Q HN 0.211 nan 8.270 nan 0.000 0.400 196 D N 1.130 121.523 120.400 -0.012 0.000 3.059 196 D HA -0.188 4.456 4.640 0.007 0.000 0.213 196 D C 0.525 176.803 176.300 -0.035 0.000 1.144 196 D CA 1.173 55.162 54.000 -0.019 0.000 0.975 196 D CB -0.330 40.461 40.800 -0.015 0.000 1.125 196 D HN 0.512 nan 8.370 nan 0.000 0.412 197 Q N -0.876 118.904 119.800 -0.033 0.000 2.350 197 Q HA 0.227 4.572 4.340 0.007 0.000 0.225 197 Q C 0.952 176.956 176.000 0.005 0.000 0.878 197 Q CA 0.634 56.417 55.803 -0.033 0.000 0.935 197 Q CB 1.219 29.918 28.738 -0.065 0.000 1.099 197 Q HN 0.465 nan 8.270 nan 0.000 0.527 198 V N -3.070 116.861 119.914 0.028 0.000 3.074 198 V HA 0.459 4.583 4.120 0.007 0.000 0.314 198 V C 1.167 177.236 176.094 -0.042 0.000 1.117 198 V CA -0.956 61.357 62.300 0.023 0.000 1.014 198 V CB 2.399 34.272 31.823 0.085 0.000 1.057 198 V HN -0.150 nan 8.190 nan 0.000 0.438 199 K N -0.261 120.074 120.400 -0.107 0.000 2.044 199 K HA -0.079 4.246 4.320 0.007 0.000 0.210 199 K C 0.148 176.474 176.600 -0.457 0.000 1.049 199 K CA 1.669 57.782 56.287 -0.290 0.000 0.927 199 K CB -0.085 32.224 32.500 -0.318 0.000 0.713 199 K HN 0.887 nan 8.250 nan 0.000 0.443 200 H N -2.140 116.917 119.070 -0.021 0.000 2.865 200 H HA 0.196 4.756 4.556 0.007 0.000 0.362 200 H C -1.688 173.610 175.328 -0.050 0.000 1.114 200 H CA -0.785 55.234 56.048 -0.047 0.000 1.208 200 H CB 1.166 30.857 29.762 -0.118 0.000 1.727 200 H HN -0.007 nan 8.280 nan 0.000 0.534 201 F N 1.758 121.669 119.950 -0.065 0.000 2.518 201 F HA 0.434 4.964 4.527 0.006 0.000 0.323 201 F C -0.822 174.873 175.800 -0.175 0.000 1.129 201 F CA -0.288 57.613 58.000 -0.164 0.000 0.920 201 F CB 1.840 40.798 39.000 -0.070 0.000 1.160 201 F HN 0.300 nan 8.300 nan 0.000 0.440 202 T N 5.407 119.388 114.554 -0.956 0.000 2.890 202 T HA 0.313 4.668 4.350 0.007 0.000 0.295 202 T C -0.925 173.312 174.700 -0.770 0.000 0.993 202 T CA -0.686 60.986 62.100 -0.713 0.000 0.979 202 T CB 1.192 69.753 68.868 -0.512 0.000 0.967 202 T HN 0.544 nan 8.240 nan 0.000 0.441 203 E N 2.776 122.632 120.200 -0.573 0.000 2.249 203 E HA 0.593 4.947 4.350 0.007 0.000 0.280 203 E C -0.555 175.940 176.600 -0.175 0.000 1.016 203 E CA -0.558 55.643 56.400 -0.331 0.000 0.830 203 E CB 1.533 31.137 29.700 -0.159 0.000 1.081 203 E HN 0.490 nan 8.360 nan 0.000 0.395 204 I N 1.664 122.173 120.570 -0.101 0.000 2.582 204 I HA 0.218 4.392 4.170 0.007 0.000 0.292 204 I C -0.482 175.634 176.117 -0.003 0.000 1.066 204 I CA -0.698 60.561 61.300 -0.067 0.000 1.053 204 I CB 2.415 40.356 38.000 -0.098 0.000 1.241 204 I HN 0.383 nan 8.210 nan 0.000 0.421 205 T N 5.050 119.606 114.554 0.004 0.000 2.799 205 T HA 0.562 4.916 4.350 0.007 0.000 0.286 205 T C -0.372 174.340 174.700 0.021 0.000 0.973 205 T CA -0.502 61.612 62.100 0.023 0.000 1.035 205 T CB 1.637 70.506 68.868 0.002 0.000 0.932 205 T HN 0.208 nan 8.240 nan 0.000 0.469 206 V N 3.630 123.565 119.914 0.036 0.000 2.525 206 V HA 0.407 4.532 4.120 0.007 0.000 0.299 206 V C 0.568 176.685 176.094 0.039 0.000 1.034 206 V CA -1.129 61.191 62.300 0.033 0.000 0.863 206 V CB 1.896 33.742 31.823 0.037 0.000 0.999 206 V HN 1.109 nan 8.190 nan 0.000 0.423 207 T N 1.202 115.773 114.554 0.029 0.000 2.870 207 T HA 0.509 4.863 4.350 0.007 0.000 0.300 207 T C 1.240 175.969 174.700 0.048 0.000 0.989 207 T CA 0.696 62.816 62.100 0.033 0.000 1.139 207 T CB 1.147 70.030 68.868 0.024 0.000 0.920 207 T HN 1.945 nan 8.240 nan 0.000 0.537 208 G N 2.172 111.008 108.800 0.060 0.000 2.199 208 G HA2 -0.219 3.745 3.960 0.007 0.000 0.254 208 G HA3 -0.219 3.745 3.960 0.007 0.000 0.254 208 G C 1.125 176.069 174.900 0.074 0.000 0.982 208 G CA 0.264 45.407 45.100 0.071 0.000 0.632 208 G HN 1.535 nan 8.290 nan 0.000 0.529 209 A N 0.239 123.105 122.820 0.076 0.000 2.121 209 A HA 0.085 4.409 4.320 0.007 0.000 0.218 209 A C 1.964 179.609 177.584 0.101 0.000 1.154 209 A CA 2.069 54.164 52.037 0.096 0.000 0.679 209 A CB -0.336 18.723 19.000 0.099 0.000 0.795 209 A HN 0.447 nan 8.150 nan 0.000 0.458 210 N N 0.150 118.888 118.700 0.064 0.000 2.463 210 N HA -0.014 4.730 4.740 0.007 0.000 0.181 210 N C 0.649 176.146 175.510 -0.022 0.000 1.078 210 N CA 1.078 54.140 53.050 0.019 0.000 0.902 210 N CB -0.289 38.186 38.487 -0.020 0.000 0.970 210 N HN 0.642 nan 8.380 nan 0.000 0.451 211 T N -2.731 111.832 114.554 0.014 0.000 2.910 211 T HA 0.574 4.928 4.350 0.007 0.000 0.293 211 T C 1.398 176.145 174.700 0.079 0.000 1.015 211 T CA -0.421 61.690 62.100 0.019 0.000 1.094 211 T CB 1.956 70.872 68.868 0.079 0.000 0.968 211 T HN 0.041 nan 8.240 nan 0.000 0.521 212 A N 1.355 124.215 122.820 0.067 0.000 1.873 212 A HA 0.001 4.325 4.320 0.007 0.000 0.215 212 A C 1.030 178.775 177.584 0.268 0.000 1.186 212 A CA 0.904 53.020 52.037 0.132 0.000 0.616 212 A CB -1.074 17.972 19.000 0.077 0.000 0.823 212 A HN 0.901 nan 8.150 nan 0.000 0.442 213 H N 0.926 120.043 119.070 0.077 0.000 2.944 213 H HA 0.374 4.934 4.556 0.007 0.000 0.278 213 H C 0.795 176.167 175.328 0.073 0.000 1.083 213 H CA -0.338 55.755 56.048 0.074 0.000 1.479 213 H CB 0.422 30.224 29.762 0.067 0.000 1.486 213 H HN 0.478 nan 8.280 nan 0.000 0.493 214 S N 2.515 118.303 115.700 0.146 0.000 2.641 214 S HA 0.429 4.903 4.470 0.007 0.000 0.261 214 S C 0.026 174.667 174.600 0.067 0.000 1.257 214 S CA -0.780 57.478 58.200 0.096 0.000 0.983 214 S CB 1.340 64.575 63.200 0.058 0.000 0.990 214 S HN 0.681 nan 8.310 nan 0.000 0.572 215 D N -1.540 118.889 120.400 0.049 0.000 2.579 215 D HA 0.311 4.956 4.640 0.007 0.000 0.257 215 D C 0.648 176.958 176.300 0.016 0.000 1.176 215 D CA -0.921 53.098 54.000 0.031 0.000 0.914 215 D CB 0.408 41.231 40.800 0.040 0.000 1.431 215 D HN 0.378 nan 8.370 nan 0.000 0.454 216 L N -0.148 121.080 121.223 0.008 0.000 1.990 216 L HA -0.062 4.282 4.340 0.007 0.000 0.213 216 L C -0.845 176.025 176.870 0.000 0.000 1.072 216 L CA 1.889 56.728 54.840 -0.000 0.000 0.755 216 L CB -0.834 41.224 42.059 -0.002 0.000 0.889 216 L HN 0.425 nan 8.230 nan 0.000 0.432 217 P HA -0.209 nan 4.420 nan 0.000 0.217 217 P C 1.212 178.515 177.300 0.005 0.000 1.150 217 P CA 1.370 64.473 63.100 0.005 0.000 0.832 217 P CB -0.130 31.576 31.700 0.010 0.000 0.787 218 Q N -0.939 118.869 119.800 0.013 0.000 2.119 218 Q HA -0.150 4.194 4.340 0.007 0.000 0.201 218 Q C 1.487 177.487 176.000 -0.000 0.000 0.972 218 Q CA 1.316 57.128 55.803 0.015 0.000 0.847 218 Q CB -1.051 27.707 28.738 0.032 0.000 0.903 218 Q HN 0.185 nan 8.270 nan 0.000 0.433 219 N N 1.492 120.187 118.700 -0.009 0.000 2.166 219 N HA -0.094 4.650 4.740 0.007 0.000 0.186 219 N C 1.523 177.010 175.510 -0.039 0.000 1.019 219 N CA 1.379 54.408 53.050 -0.034 0.000 0.856 219 N CB -0.141 38.322 38.487 -0.040 0.000 0.993 219 N HN 0.348 nan 8.380 nan 0.000 0.426 220 K N 0.980 121.363 120.400 -0.027 0.000 2.063 220 K HA -0.122 4.202 4.320 0.007 0.000 0.208 220 K C 2.033 178.616 176.600 -0.028 0.000 1.048 220 K CA 1.140 57.410 56.287 -0.029 0.000 0.928 220 K CB -0.143 32.344 32.500 -0.020 0.000 0.713 220 K HN 0.353 nan 8.250 nan 0.000 0.442 221 Q N 0.531 120.320 119.800 -0.018 0.000 2.084 221 Q HA -0.113 4.231 4.340 0.007 0.000 0.202 221 Q C 2.219 178.208 176.000 -0.018 0.000 0.978 221 Q CA 1.252 57.047 55.803 -0.013 0.000 0.844 221 Q CB -0.128 28.609 28.738 -0.001 0.000 0.898 221 Q HN 0.333 nan 8.270 nan 0.000 0.426 222 I N -0.064 120.491 120.570 -0.025 0.000 2.179 222 I HA -0.255 3.920 4.170 0.007 0.000 0.242 222 I C 2.200 178.280 176.117 -0.062 0.000 1.088 222 I CA 0.858 62.137 61.300 -0.035 0.000 1.357 222 I CB -0.239 37.736 38.000 -0.042 0.000 1.051 222 I HN 0.048 nan 8.210 nan 0.000 0.409 223 V N -0.074 119.796 119.914 -0.074 0.000 2.407 223 V HA -0.295 3.829 4.120 0.007 0.000 0.248 223 V C 2.601 178.647 176.094 -0.080 0.000 1.055 223 V CA 2.162 64.407 62.300 -0.092 0.000 1.049 223 V CB -0.480 31.293 31.823 -0.084 0.000 0.662 223 V HN 0.457 nan 8.190 nan 0.000 0.455 224 S N -0.495 115.168 115.700 -0.060 0.000 2.382 224 S HA -0.120 4.354 4.470 0.007 0.000 0.228 224 S C 1.881 176.437 174.600 -0.073 0.000 1.027 224 S CA 1.542 59.704 58.200 -0.062 0.000 0.991 224 S CB -0.239 62.934 63.200 -0.045 0.000 0.823 224 S HN 0.538 nan 8.310 nan 0.000 0.469 225 L N 0.566 121.765 121.223 -0.041 0.000 2.109 225 L HA 0.045 4.389 4.340 0.007 0.000 0.207 225 L C 2.314 179.153 176.870 -0.051 0.000 1.086 225 L CA 0.828 55.674 54.840 0.010 0.000 0.760 225 L CB -0.437 41.651 42.059 0.048 0.000 0.910 225 L HN 0.330 nan 8.230 nan 0.000 0.437 226 I N -0.351 120.163 120.570 -0.092 0.000 2.179 226 I HA -0.291 3.883 4.170 0.007 0.000 0.242 226 I C 2.782 178.800 176.117 -0.164 0.000 1.088 226 I CA 1.304 62.522 61.300 -0.136 0.000 1.357 226 I CB -0.261 37.643 38.000 -0.160 0.000 1.051 226 I HN 0.176 nan 8.210 nan 0.000 0.409 227 R N 0.225 120.636 120.500 -0.147 0.000 2.080 227 R HA -0.265 4.079 4.340 0.007 0.000 0.236 227 R C 2.334 178.511 176.300 -0.204 0.000 1.137 227 R CA 1.985 57.996 56.100 -0.147 0.000 0.943 227 R CB -0.486 29.750 30.300 -0.108 0.000 0.846 227 R HN 0.442 nan 8.270 nan 0.000 0.431 228 Q N -0.549 119.091 119.800 -0.267 0.000 2.079 228 Q HA -0.182 4.163 4.340 0.007 0.000 0.200 228 Q C 1.095 176.737 176.000 -0.596 0.000 0.974 228 Q CA 1.652 57.183 55.803 -0.453 0.000 0.840 228 Q CB 0.124 28.498 28.738 -0.606 0.000 0.898 228 Q HN 0.392 nan 8.270 nan 0.000 0.430 229 Y N -1.500 118.588 120.300 -0.353 0.000 2.559 229 Y HA 0.069 4.622 4.550 0.006 0.000 0.279 229 Y C 1.554 177.152 175.900 -0.503 0.000 1.117 229 Y CA 0.068 57.812 58.100 -0.592 0.000 1.263 229 Y CB 0.097 37.833 38.460 -1.206 0.000 1.230 229 Y HN 0.134 nan 8.280 nan 0.000 0.528 230 L N -0.270 120.801 121.223 -0.254 0.000 2.102 230 L HA 0.045 4.390 4.340 0.007 0.000 0.202 230 L C 1.589 178.288 176.870 -0.285 0.000 1.076 230 L CA 1.758 56.483 54.840 -0.193 0.000 0.761 230 L CB -0.501 41.466 42.059 -0.153 0.000 0.921 230 L HN 0.142 nan 8.230 nan 0.000 0.444 231 L N -0.182 120.879 121.223 -0.271 0.000 2.509 231 L HA 0.237 4.582 4.340 0.007 0.000 0.222 231 L C 1.311 178.039 176.870 -0.235 0.000 1.123 231 L CA 0.446 55.113 54.840 -0.288 0.000 0.856 231 L CB -0.548 41.406 42.059 -0.175 0.000 0.985 231 L HN 0.337 nan 8.230 nan 0.000 0.456 232 A N 1.092 123.786 122.820 -0.210 0.000 2.745 232 A HA -0.258 4.066 4.320 0.007 0.000 0.296 232 A C 0.429 177.932 177.584 -0.136 0.000 1.500 232 A CA 0.767 52.704 52.037 -0.167 0.000 0.766 232 A CB -2.003 16.934 19.000 -0.106 0.000 1.030 232 A HN 0.560 nan 8.150 nan 0.000 0.489 233 E N 0.699 120.814 120.200 -0.142 0.000 2.343 233 E HA 0.409 4.763 4.350 0.007 0.000 0.269 233 E C 0.905 177.438 176.600 -0.112 0.000 1.047 233 E CA 0.273 56.612 56.400 -0.100 0.000 0.874 233 E CB 0.543 30.192 29.700 -0.084 0.000 1.033 233 E HN 0.661 nan 8.360 nan 0.000 0.409 234 T N 2.125 116.630 114.554 -0.082 0.000 2.834 234 T HA 0.297 4.651 4.350 0.007 0.000 0.298 234 T C 0.184 174.834 174.700 -0.083 0.000 0.966 234 T CA -0.677 61.374 62.100 -0.082 0.000 1.141 234 T CB 0.449 69.282 68.868 -0.058 0.000 0.905 234 T HN 0.243 nan 8.240 nan 0.000 0.535 235 M N 2.624 122.166 119.600 -0.097 0.000 2.705 235 M HA 0.500 4.984 4.480 0.007 0.000 0.311 235 M C -2.417 173.841 176.300 -0.070 0.000 1.214 235 M CA -3.006 52.239 55.300 -0.091 0.000 0.920 235 M CB 0.452 32.979 32.600 -0.123 0.000 1.687 235 M HN 0.390 nan 8.290 nan 0.000 0.481 236 P HA 0.108 nan 4.420 nan 0.000 0.269 236 P C 0.166 177.439 177.300 -0.046 0.000 1.209 236 P CA -0.085 62.988 63.100 -0.045 0.000 0.776 236 P CB 0.602 32.279 31.700 -0.037 0.000 0.876 237 D N 1.421 121.798 120.400 -0.038 0.000 2.149 237 D HA -0.163 4.482 4.640 0.007 0.000 0.198 237 D C 1.483 177.764 176.300 -0.032 0.000 0.990 237 D CA 1.371 55.350 54.000 -0.035 0.000 0.839 237 D CB 0.110 40.894 40.800 -0.027 0.000 0.948 237 D HN 0.292 nan 8.370 nan 0.000 0.460 238 K N 0.544 120.928 120.400 -0.027 0.000 2.167 238 K HA 0.009 4.333 4.320 0.007 0.000 0.203 238 K C 2.263 178.848 176.600 -0.025 0.000 1.052 238 K CA 0.114 56.388 56.287 -0.022 0.000 0.956 238 K CB -0.564 31.925 32.500 -0.018 0.000 0.735 238 K HN 0.091 nan 8.250 nan 0.000 0.451 239 V N 1.366 121.260 119.914 -0.034 0.000 2.307 239 V HA -0.200 3.924 4.120 0.007 0.000 0.245 239 V C 2.635 178.700 176.094 -0.049 0.000 1.045 239 V CA 1.809 64.086 62.300 -0.039 0.000 1.024 239 V CB -0.445 31.350 31.823 -0.047 0.000 0.651 239 V HN 0.320 nan 8.190 nan 0.000 0.449 240 R N -0.084 120.377 120.500 -0.065 0.000 2.073 240 R HA -0.224 4.121 4.340 0.007 0.000 0.234 240 R C 2.366 178.642 176.300 -0.041 0.000 1.134 240 R CA 2.045 58.094 56.100 -0.085 0.000 0.952 240 R CB -0.249 29.995 30.300 -0.093 0.000 0.850 240 R HN 0.588 nan 8.270 nan 0.000 0.433 241 Q N 0.134 119.918 119.800 -0.026 0.000 2.084 241 Q HA -0.199 4.145 4.340 0.007 0.000 0.202 241 Q C 2.118 178.121 176.000 0.005 0.000 0.978 241 Q CA 1.897 57.696 55.803 -0.007 0.000 0.844 241 Q CB -0.075 28.658 28.738 -0.009 0.000 0.898 241 Q HN 0.297 nan 8.270 nan 0.000 0.426 242 K N 0.521 120.921 120.400 -0.000 0.000 2.057 242 K HA -0.148 4.176 4.320 0.007 0.000 0.206 242 K C 1.657 178.270 176.600 0.022 0.000 1.050 242 K CA 1.312 57.602 56.287 0.006 0.000 0.935 242 K CB 0.124 32.623 32.500 -0.002 0.000 0.715 242 K HN 0.086 nan 8.250 nan 0.000 0.439 243 N N 0.860 119.577 118.700 0.029 0.000 2.142 243 N HA -0.118 4.627 4.740 0.007 0.000 0.186 243 N C 1.653 177.245 175.510 0.136 0.000 1.023 243 N CA 1.325 54.423 53.050 0.080 0.000 0.852 243 N CB -0.463 38.071 38.487 0.079 0.000 0.998 243 N HN 0.322 nan 8.380 nan 0.000 0.424 244 A N 1.015 123.909 122.820 0.124 0.000 1.948 244 A HA -0.204 4.120 4.320 0.007 0.000 0.220 244 A C 1.991 179.615 177.584 0.066 0.000 1.177 244 A CA 1.491 53.606 52.037 0.129 0.000 0.636 244 A CB -0.555 18.493 19.000 0.080 0.000 0.815 244 A HN 0.414 nan 8.150 nan 0.000 0.449 245 Q N -1.236 118.589 119.800 0.042 0.000 2.451 245 Q HA 0.040 4.385 4.340 0.007 0.000 0.206 245 Q C 1.911 177.919 176.000 0.014 0.000 0.947 245 Q CA 0.295 56.111 55.803 0.021 0.000 0.937 245 Q CB 0.073 28.819 28.738 0.014 0.000 1.025 245 Q HN 0.640 nan 8.270 nan 0.000 0.511 246 R N -0.022 120.490 120.500 0.020 0.000 2.236 246 R HA 0.037 4.381 4.340 0.007 0.000 0.208 246 R C 0.379 176.668 176.300 -0.019 0.000 1.036 246 R CA 0.124 56.227 56.100 0.005 0.000 1.001 246 R CB 0.098 30.407 30.300 0.015 0.000 0.896 246 R HN 0.001 nan 8.270 nan 0.000 0.464 247 V N 2.407 122.304 119.914 -0.029 0.000 2.599 247 V HA -0.071 4.053 4.120 0.007 0.000 0.300 247 V C 1.090 177.158 176.094 -0.044 0.000 1.034 247 V CA 0.606 62.866 62.300 -0.067 0.000 1.115 247 V CB 1.319 33.097 31.823 -0.074 0.000 0.934 247 V HN 0.257 nan 8.190 nan 0.000 0.485 248 Q N 2.817 122.587 119.800 -0.050 0.000 2.384 248 Q HA 0.138 4.482 4.340 0.007 0.000 0.207 248 Q C 0.456 176.445 176.000 -0.017 0.000 0.904 248 Q CA 0.203 55.993 55.803 -0.023 0.000 0.933 248 Q CB 0.337 29.074 28.738 -0.003 0.000 1.077 248 Q HN 0.973 nan 8.270 nan 0.000 0.522 249 N N 0.000 118.676 118.700 -0.040 0.000 1.763 249 N HA 0.000 4.744 4.740 0.007 0.000 0.220 249 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 249 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667