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 1s1x_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKXXXXXW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTILDV GDAYFSVPLD EDFRKYTAFT IPSINNETXX IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF RKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPPFLWMG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDIQKLV GKLNWASQIY PGIKVRQLXK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETFY VDGAANRETK DATA SEQUENCE LGKAGYVTNR GRQKVVTLTD TTNQKTELQA IYLALQDSGL EVNIVTDSQY DATA SEQUENCE ALGIIQAQPD QSESELVNQI IEQLIKKEKV YLAWVPAHKG IGGNEQVDKL DATA SEQUENCE VSA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.169 176.117 0.087 0.000 1.063 2 I CA 0.000 61.347 61.300 0.078 0.000 1.566 2 I CB 0.000 38.060 38.000 0.101 0.000 1.214 3 S N 2.578 118.346 115.700 0.114 0.000 2.565 3 S HA 0.753 5.234 4.470 0.018 0.000 0.290 3 S C -2.405 172.277 174.600 0.138 0.000 1.150 3 S CA -0.665 57.619 58.200 0.141 0.000 1.058 3 S CB 1.558 64.855 63.200 0.161 0.000 1.032 3 S HN 0.694 nan 8.310 nan 0.000 0.510 4 P HA 0.392 nan 4.420 nan 0.000 0.269 4 P C -0.706 176.736 177.300 0.236 0.000 1.857 4 P CA -0.171 63.023 63.100 0.156 0.000 1.213 4 P CB -0.105 31.644 31.700 0.082 0.000 1.702 5 I N 0.107 120.808 120.570 0.218 0.000 2.488 5 I HA 0.359 4.540 4.170 0.018 0.000 0.299 5 I C 0.314 176.492 176.117 0.101 0.000 0.984 5 I CA -1.107 60.296 61.300 0.171 0.000 1.250 5 I CB 1.286 39.321 38.000 0.058 0.000 1.389 5 I HN -0.200 nan 8.210 nan 0.000 0.488 6 E N 4.413 124.663 120.200 0.082 0.000 2.729 6 E HA -0.002 4.359 4.350 0.018 0.000 0.246 6 E C -0.356 176.273 176.600 0.048 0.000 0.984 6 E CA 0.394 56.831 56.400 0.061 0.000 0.951 6 E CB -0.066 29.662 29.700 0.046 0.000 0.914 6 E HN 0.661 nan 8.360 nan 0.000 0.509 7 T N 0.697 115.286 114.554 0.058 0.000 2.856 7 T HA 0.259 4.620 4.350 0.018 0.000 0.306 7 T C 0.222 174.953 174.700 0.051 0.000 1.062 7 T CA -0.926 61.209 62.100 0.058 0.000 1.083 7 T CB 0.922 69.832 68.868 0.070 0.000 0.984 7 T HN 0.167 nan 8.240 nan 0.000 0.542 8 V N 4.499 124.446 119.914 0.055 0.000 2.465 8 V HA 0.343 4.474 4.120 0.018 0.000 0.279 8 V C -1.733 174.402 176.094 0.068 0.000 1.045 8 V CA -1.927 60.410 62.300 0.061 0.000 0.938 8 V CB 0.813 32.682 31.823 0.075 0.000 0.986 8 V HN 0.863 nan 8.190 nan 0.000 0.467 9 P HA 0.169 nan 4.420 nan 0.000 0.269 9 P C -0.678 176.632 177.300 0.016 0.000 1.263 9 P CA 0.217 63.342 63.100 0.042 0.000 0.813 9 P CB 0.876 32.595 31.700 0.032 0.000 0.868 10 V N 5.216 125.120 119.914 -0.016 0.000 2.732 10 V HA 0.513 4.644 4.120 0.018 0.000 0.310 10 V C 0.421 176.454 176.094 -0.102 0.000 1.053 10 V CA -0.500 61.713 62.300 -0.145 0.000 0.957 10 V CB 1.965 33.553 31.823 -0.392 0.000 1.018 10 V HN 0.460 nan 8.190 nan 0.000 0.452 11 K N 3.053 123.380 120.400 -0.122 0.000 2.527 11 K HA 0.604 4.935 4.320 0.018 0.000 0.260 11 K C -1.596 175.013 176.600 0.014 0.000 0.937 11 K CA -0.848 55.443 56.287 0.006 0.000 0.826 11 K CB 2.513 35.002 32.500 -0.018 0.000 1.359 11 K HN 0.397 nan 8.250 nan 0.000 0.434 12 L N 2.510 123.761 121.223 0.047 0.000 2.426 12 L HA 0.206 4.557 4.340 0.018 0.000 0.271 12 L C 0.399 177.270 176.870 0.002 0.000 1.169 12 L CA -0.401 54.460 54.840 0.034 0.000 0.836 12 L CB 0.201 42.222 42.059 -0.064 0.000 1.112 12 L HN 0.397 nan 8.230 nan 0.000 0.465 13 K N 2.861 123.265 120.400 0.006 0.000 2.586 13 K HA -0.059 4.272 4.320 0.018 0.000 0.280 13 K C -2.205 174.397 176.600 0.004 0.000 0.972 13 K CA -1.040 55.242 56.287 -0.008 0.000 1.040 13 K CB -0.370 32.135 32.500 0.008 0.000 0.870 13 K HN 0.295 nan 8.250 nan 0.000 0.497 14 P HA -0.208 nan 4.420 nan 0.000 0.263 14 P C 0.892 178.206 177.300 0.022 0.000 1.168 14 P CA 1.442 64.547 63.100 0.009 0.000 0.759 14 P CB 0.486 32.188 31.700 0.003 0.000 0.782 15 G N 2.627 111.446 108.800 0.031 0.000 4.754 15 G HA2 -0.367 3.604 3.960 0.018 0.000 0.222 15 G HA3 -0.367 3.604 3.960 0.018 0.000 0.222 15 G C 0.458 175.390 174.900 0.054 0.000 1.377 15 G CA 0.363 45.488 45.100 0.041 0.000 0.942 15 G HN 0.535 nan 8.290 nan 0.000 0.671 16 M N 1.336 120.967 119.600 0.051 0.000 2.214 16 M HA 0.329 4.820 4.480 0.018 0.000 0.306 16 M C 0.088 176.439 176.300 0.085 0.000 0.998 16 M CA 1.299 56.639 55.300 0.067 0.000 1.071 16 M CB 0.097 32.735 32.600 0.063 0.000 1.466 16 M HN 0.562 nan 8.290 nan 0.000 0.433 17 D N -0.025 120.448 120.400 0.122 0.000 2.736 17 D HA 0.416 5.067 4.640 0.018 0.000 0.223 17 D C -0.850 175.595 176.300 0.241 0.000 1.231 17 D CA -0.315 53.802 54.000 0.195 0.000 0.818 17 D CB 1.601 42.559 40.800 0.263 0.000 1.587 17 D HN 0.654 nan 8.370 nan 0.000 0.463 18 G N 2.472 111.468 108.800 0.327 0.000 3.727 18 G HA2 0.393 4.364 3.960 0.018 0.000 0.301 18 G HA3 0.393 4.364 3.960 0.018 0.000 0.301 18 G C -1.958 173.253 174.900 0.518 0.000 1.128 18 G CA -1.017 44.285 45.100 0.337 0.000 1.545 18 G HN 0.306 nan 8.290 nan 0.000 0.555 19 P HA -0.022 nan 4.420 nan 0.000 0.212 19 P C 0.490 177.839 177.300 0.082 0.000 1.180 19 P CA 1.132 64.302 63.100 0.117 0.000 0.906 19 P CB 0.352 32.062 31.700 0.017 0.000 0.782 20 K N -1.216 119.231 120.400 0.078 0.000 2.582 20 K HA 0.398 4.729 4.320 0.018 0.000 0.259 20 K C -2.181 174.449 176.600 0.051 0.000 0.973 20 K CA -0.603 55.716 56.287 0.053 0.000 0.880 20 K CB 1.863 34.369 32.500 0.009 0.000 1.310 20 K HN -0.221 nan 8.250 nan 0.000 0.443 21 V N 5.941 125.887 119.914 0.053 0.000 2.357 21 V HA 0.375 4.506 4.120 0.018 0.000 0.281 21 V C -0.411 175.704 176.094 0.036 0.000 1.015 21 V CA -0.606 61.723 62.300 0.049 0.000 0.827 21 V CB 0.949 32.809 31.823 0.061 0.000 1.018 21 V HN 0.805 nan 8.190 nan 0.000 0.432 22 K N 4.218 124.631 120.400 0.022 0.000 2.455 22 K HA 0.098 4.429 4.320 0.018 0.000 0.269 22 K C 0.027 176.647 176.600 0.034 0.000 0.972 22 K CA -0.083 56.212 56.287 0.012 0.000 0.938 22 K CB 0.470 32.962 32.500 -0.013 0.000 0.931 22 K HN 0.664 nan 8.250 nan 0.000 0.507 23 Q N 1.494 121.315 119.800 0.035 0.000 2.352 23 Q HA 0.009 4.360 4.340 0.018 0.000 0.260 23 Q C -1.474 174.606 176.000 0.134 0.000 0.976 23 Q CA -0.156 55.693 55.803 0.076 0.000 0.881 23 Q CB 0.669 29.442 28.738 0.058 0.000 1.235 23 Q HN 0.726 nan 8.270 nan 0.000 0.419 24 W N 7.659 128.973 121.300 0.023 0.000 2.226 24 W HA 0.338 5.009 4.660 0.018 0.000 0.379 24 W C -2.326 174.246 176.519 0.088 0.000 0.923 24 W CA -2.597 54.810 57.345 0.103 0.000 1.524 24 W CB 0.149 29.777 29.460 0.280 0.000 1.552 24 W HN 0.606 nan 8.180 nan 0.000 0.337 25 P HA -0.128 nan 4.420 nan 0.000 0.257 25 P C -0.280 177.174 177.300 0.256 0.000 1.153 25 P CA 1.190 64.392 63.100 0.170 0.000 0.762 25 P CB 0.335 32.075 31.700 0.066 0.000 0.743 26 L N 1.895 123.224 121.223 0.175 0.000 2.331 26 L HA 0.523 4.874 4.340 0.018 0.000 0.268 26 L C 1.473 178.367 176.870 0.040 0.000 1.015 26 L CA -0.940 53.974 54.840 0.123 0.000 0.807 26 L CB 1.022 43.119 42.059 0.062 0.000 1.293 26 L HN 0.281 nan 8.230 nan 0.000 0.451 27 T N -2.648 111.904 114.554 -0.004 0.000 2.589 27 T HA -0.034 4.327 4.350 0.018 0.000 0.342 27 T C 0.893 175.556 174.700 -0.062 0.000 1.044 27 T CA 0.405 62.487 62.100 -0.029 0.000 1.020 27 T CB 0.323 69.162 68.868 -0.049 0.000 1.070 27 T HN 0.863 nan 8.240 nan 0.000 0.524 28 E N -0.751 119.415 120.200 -0.057 0.000 2.250 28 E HA -0.027 4.334 4.350 0.018 0.000 0.192 28 E C 2.011 178.550 176.600 -0.103 0.000 0.986 28 E CA 0.585 56.949 56.400 -0.060 0.000 0.849 28 E CB -0.193 29.488 29.700 -0.031 0.000 0.797 28 E HN 0.846 nan 8.360 nan 0.000 0.482 29 E N 1.411 121.528 120.200 -0.137 0.000 2.150 29 E HA -0.139 4.222 4.350 0.018 0.000 0.193 29 E C 1.718 178.042 176.600 -0.460 0.000 0.985 29 E CA 0.936 57.216 56.400 -0.200 0.000 0.814 29 E CB 0.223 29.855 29.700 -0.113 0.000 0.752 29 E HN 0.209 nan 8.360 nan 0.000 0.466 30 K N 0.034 120.119 120.400 -0.525 0.000 2.099 30 K HA 0.075 4.406 4.320 0.018 0.000 0.203 30 K C 2.145 178.574 176.600 -0.285 0.000 1.047 30 K CA 0.527 56.440 56.287 -0.623 0.000 0.963 30 K CB 0.035 32.195 32.500 -0.567 0.000 0.759 30 K HN 0.119 nan 8.250 nan 0.000 0.451 31 I N 1.462 121.932 120.570 -0.166 0.000 2.381 31 I HA -0.301 3.880 4.170 0.018 0.000 0.255 31 I C 2.081 178.163 176.117 -0.060 0.000 1.140 31 I CA 1.202 62.458 61.300 -0.073 0.000 1.404 31 I CB -0.012 37.963 38.000 -0.043 0.000 1.075 31 I HN 0.056 nan 8.210 nan 0.000 0.433 32 K N 0.534 120.880 120.400 -0.091 0.000 2.348 32 K HA 0.228 4.559 4.320 0.018 0.000 0.194 32 K C 1.730 178.299 176.600 -0.052 0.000 1.052 32 K CA 0.718 56.973 56.287 -0.053 0.000 1.004 32 K CB 0.090 32.563 32.500 -0.044 0.000 0.873 32 K HN 0.149 nan 8.250 nan 0.000 0.523 33 A N 0.155 122.900 122.820 -0.124 0.000 2.206 33 A HA 0.096 4.426 4.320 0.018 0.000 0.211 33 A C 1.600 179.179 177.584 -0.008 0.000 1.158 33 A CA 0.753 52.745 52.037 -0.075 0.000 0.761 33 A CB -0.313 18.522 19.000 -0.275 0.000 0.801 33 A HN 0.240 nan 8.150 nan 0.000 0.473 34 L N -1.897 119.314 121.223 -0.020 0.000 2.467 34 L HA 0.043 4.394 4.340 0.018 0.000 0.213 34 L C 2.195 179.100 176.870 0.058 0.000 1.053 34 L CA 0.254 55.114 54.840 0.033 0.000 0.847 34 L CB -0.143 41.943 42.059 0.046 0.000 1.075 34 L HN 0.147 nan 8.230 nan 0.000 0.479 35 V N 0.744 120.688 119.914 0.050 0.000 2.469 35 V HA -0.303 3.828 4.120 0.018 0.000 0.251 35 V C 2.370 178.497 176.094 0.054 0.000 1.064 35 V CA 2.128 64.471 62.300 0.073 0.000 1.066 35 V CB -0.261 31.586 31.823 0.040 0.000 0.667 35 V HN 0.496 nan 8.190 nan 0.000 0.461 36 E N 0.401 120.620 120.200 0.032 0.000 2.004 36 E HA -0.182 4.179 4.350 0.018 0.000 0.192 36 E C 2.194 178.798 176.600 0.006 0.000 0.987 36 E CA 1.642 58.056 56.400 0.023 0.000 0.822 36 E CB -0.277 29.441 29.700 0.031 0.000 0.779 36 E HN 0.506 nan 8.360 nan 0.000 0.458 37 I N 1.061 121.637 120.570 0.009 0.000 2.229 37 I HA -0.421 3.760 4.170 0.018 0.000 0.250 37 I C 2.529 178.600 176.117 -0.077 0.000 1.096 37 I CA 1.022 62.310 61.300 -0.019 0.000 1.358 37 I CB -0.409 37.593 38.000 0.003 0.000 1.047 37 I HN 0.426 nan 8.210 nan 0.000 0.422 38 C N 0.064 119.315 119.300 -0.082 0.000 2.476 38 C HA -0.111 4.360 4.460 0.018 0.000 0.278 38 C C 2.991 177.846 174.990 -0.225 0.000 1.274 38 C CA 1.331 60.218 59.018 -0.219 0.000 1.713 38 C CB -1.066 26.550 27.740 -0.208 0.000 2.039 38 C HN 0.505 nan 8.230 nan 0.000 0.484 39 T N 0.923 115.435 114.554 -0.071 0.000 2.737 39 T HA -0.246 4.115 4.350 0.018 0.000 0.269 39 T C 1.531 176.190 174.700 -0.069 0.000 1.040 39 T CA 2.092 64.176 62.100 -0.028 0.000 1.142 39 T CB -0.331 68.545 68.868 0.013 0.000 0.861 39 T HN 0.673 nan 8.240 nan 0.000 0.456 40 E N 1.519 121.673 120.200 -0.078 0.000 2.007 40 E HA -0.147 4.213 4.350 0.018 0.000 0.203 40 E C 2.164 178.696 176.600 -0.114 0.000 1.020 40 E CA 1.581 57.934 56.400 -0.079 0.000 0.845 40 E CB -0.505 29.151 29.700 -0.073 0.000 0.779 40 E HN 0.454 nan 8.360 nan 0.000 0.466 41 M N 0.239 119.735 119.600 -0.173 0.000 2.146 41 M HA -0.260 4.231 4.480 0.018 0.000 0.256 41 M C 2.428 178.617 176.300 -0.185 0.000 1.075 41 M CA 2.131 57.300 55.300 -0.218 0.000 1.082 41 M CB -0.552 31.849 32.600 -0.333 0.000 1.355 41 M HN 0.322 nan 8.290 nan 0.000 0.402 42 E N 0.922 121.003 120.200 -0.198 0.000 2.097 42 E HA -0.236 4.125 4.350 0.018 0.000 0.196 42 E C 1.785 178.348 176.600 -0.063 0.000 1.000 42 E CA 1.509 57.829 56.400 -0.133 0.000 0.804 42 E CB 0.125 29.773 29.700 -0.086 0.000 0.740 42 E HN 0.528 nan 8.360 nan 0.000 0.454 43 K N 0.139 120.506 120.400 -0.055 0.000 2.044 43 K HA -0.072 4.258 4.320 0.018 0.000 0.204 43 K C 2.056 178.640 176.600 -0.027 0.000 1.049 43 K CA 1.188 57.457 56.287 -0.030 0.000 0.945 43 K CB -0.071 32.414 32.500 -0.024 0.000 0.724 43 K HN 0.151 nan 8.250 nan 0.000 0.440 44 E N -0.043 120.133 120.200 -0.040 0.000 2.393 44 E HA -0.153 4.208 4.350 0.018 0.000 0.201 44 E C 1.026 177.619 176.600 -0.013 0.000 1.025 44 E CA 0.684 57.068 56.400 -0.027 0.000 0.856 44 E CB -0.116 29.559 29.700 -0.041 0.000 0.771 44 E HN 0.589 nan 8.360 nan 0.000 0.526 45 G N 0.842 109.629 108.800 -0.022 0.000 2.195 45 G HA2 -0.370 3.601 3.960 0.018 0.000 0.246 45 G HA3 -0.370 3.601 3.960 0.018 0.000 0.246 45 G C 0.881 175.782 174.900 0.003 0.000 0.984 45 G CA 0.611 45.710 45.100 -0.002 0.000 0.633 45 G HN 0.250 nan 8.290 nan 0.000 0.525 46 K N 0.230 120.615 120.400 -0.026 0.000 1.987 46 K HA 0.053 4.383 4.320 0.018 0.000 0.216 46 K C 1.615 178.198 176.600 -0.028 0.000 1.051 46 K CA 1.782 58.060 56.287 -0.016 0.000 0.942 46 K CB -0.202 32.213 32.500 -0.140 0.000 0.722 46 K HN 0.809 nan 8.250 nan 0.000 0.444 47 I N -2.791 117.685 120.570 -0.156 0.000 2.607 47 I HA 0.372 4.553 4.170 0.018 0.000 0.305 47 I C -0.538 175.519 176.117 -0.101 0.000 0.995 47 I CA -0.861 60.316 61.300 -0.205 0.000 1.148 47 I CB 2.135 39.868 38.000 -0.444 0.000 1.323 47 I HN -0.207 nan 8.210 nan 0.000 0.461 48 S N 3.412 119.105 115.700 -0.012 0.000 2.605 48 S HA 0.302 4.783 4.470 0.018 0.000 0.308 48 S C -0.462 174.223 174.600 0.143 0.000 1.113 48 S CA -0.790 57.442 58.200 0.054 0.000 1.049 48 S CB 0.930 64.153 63.200 0.038 0.000 1.001 48 S HN 0.702 nan 8.310 nan 0.000 0.480 49 K N 4.099 124.622 120.400 0.206 0.000 2.405 49 K HA 0.072 4.403 4.320 0.018 0.000 0.276 49 K C -0.093 176.483 176.600 -0.040 0.000 1.099 49 K CA 0.232 56.577 56.287 0.097 0.000 1.120 49 K CB 0.007 32.523 32.500 0.027 0.000 0.877 49 K HN 0.539 nan 8.250 nan 0.000 0.472 50 I N 2.260 122.760 120.570 -0.117 0.000 3.709 50 I HA 0.607 4.788 4.170 0.018 0.000 0.274 50 I C 1.047 177.075 176.117 -0.149 0.000 1.240 50 I CA 0.479 61.714 61.300 -0.108 0.000 1.076 50 I CB 1.900 39.849 38.000 -0.086 0.000 1.389 50 I HN 0.740 nan 8.210 nan 0.000 0.529 51 G N 0.681 109.413 108.800 -0.114 0.000 3.134 51 G HA2 -0.123 3.847 3.960 0.018 0.000 0.195 51 G HA3 -0.123 3.847 3.960 0.018 0.000 0.195 51 G C -1.170 173.681 174.900 -0.081 0.000 1.054 51 G CA 0.242 45.275 45.100 -0.111 0.000 0.828 51 G HN 0.503 nan 8.290 nan 0.000 0.462 52 P HA -0.034 nan 4.420 nan 0.000 0.222 52 P C 0.053 177.323 177.300 -0.050 0.000 1.157 52 P CA 2.024 65.093 63.100 -0.052 0.000 0.905 52 P CB -0.081 31.594 31.700 -0.043 0.000 0.792 53 E N -2.543 117.627 120.200 -0.050 0.000 2.850 53 E HA 0.291 4.652 4.350 0.018 0.000 0.368 53 E C -0.804 175.769 176.600 -0.045 0.000 1.116 53 E CA -0.351 56.020 56.400 -0.048 0.000 0.787 53 E CB -0.222 29.456 29.700 -0.038 0.000 1.561 53 E HN -0.053 nan 8.360 nan 0.000 0.381 54 N N 2.788 121.456 118.700 -0.053 0.000 2.594 54 N HA 0.182 4.933 4.740 0.018 0.000 0.280 54 N C -2.148 173.320 175.510 -0.071 0.000 1.156 54 N CA -1.522 51.515 53.050 -0.021 0.000 0.831 54 N CB 1.800 40.285 38.487 -0.003 0.000 1.379 54 N HN 0.156 nan 8.380 nan 0.000 0.536 55 P HA 0.053 nan 4.420 nan 0.000 0.235 55 P C -0.085 177.056 177.300 -0.266 0.000 1.177 55 P CA 0.442 63.365 63.100 -0.294 0.000 0.785 55 P CB 0.338 31.769 31.700 -0.448 0.000 0.885 56 Y N 0.921 121.195 120.300 -0.042 0.000 2.314 56 Y HA 0.425 4.986 4.550 0.018 0.000 0.334 56 Y C 1.270 177.170 175.900 0.000 0.000 1.266 56 Y CA -0.008 58.089 58.100 -0.005 0.000 1.391 56 Y CB 0.259 38.718 38.460 -0.001 0.000 1.306 56 Y HN -0.060 nan 8.280 nan 0.000 0.558 57 N N -0.383 118.429 118.700 0.187 0.000 2.864 57 N HA 0.097 4.848 4.740 0.018 0.000 0.247 57 N C -1.950 173.616 175.510 0.092 0.000 1.071 57 N CA -0.243 52.878 53.050 0.119 0.000 1.056 57 N CB 1.589 40.111 38.487 0.058 0.000 1.661 57 N HN 0.647 nan 8.380 nan 0.000 0.570 58 T N 3.503 118.102 114.554 0.076 0.000 2.895 58 T HA 0.590 4.950 4.350 0.018 0.000 0.283 58 T C -2.612 172.051 174.700 -0.061 0.000 1.014 58 T CA -1.096 60.972 62.100 -0.053 0.000 1.037 58 T CB 1.933 70.627 68.868 -0.290 0.000 1.006 58 T HN 0.362 nan 8.240 nan 0.000 0.468 59 P HA 0.311 nan 4.420 nan 0.000 0.285 59 P C -0.643 176.392 177.300 -0.442 0.000 1.259 59 P CA -0.383 62.579 63.100 -0.230 0.000 0.794 59 P CB 1.193 32.745 31.700 -0.245 0.000 0.940 60 V N 5.141 124.873 119.914 -0.304 0.000 2.617 60 V HA 0.544 4.675 4.120 0.018 0.000 0.298 60 V C -0.847 175.049 176.094 -0.330 0.000 1.048 60 V CA -0.299 61.822 62.300 -0.298 0.000 0.964 60 V CB 0.419 32.220 31.823 -0.037 0.000 1.004 60 V HN 0.309 nan 8.190 nan 0.000 0.466 61 F N 3.062 122.979 119.950 -0.055 0.000 2.654 61 F HA 0.888 5.425 4.527 0.018 0.000 0.334 61 F C 0.291 176.069 175.800 -0.036 0.000 1.078 61 F CA -0.816 57.131 58.000 -0.088 0.000 0.986 61 F CB 1.971 40.887 39.000 -0.140 0.000 1.362 61 F HN 0.625 nan 8.300 nan 0.000 0.498 62 A N 1.823 124.769 122.820 0.210 0.000 2.375 62 A HA 0.801 5.132 4.320 0.018 0.000 0.295 62 A C -1.523 176.248 177.584 0.312 0.000 1.066 62 A CA -0.339 51.819 52.037 0.201 0.000 0.722 62 A CB 0.526 19.547 19.000 0.035 0.000 1.206 62 A HN 0.473 nan 8.150 nan 0.000 0.435 63 I N 1.002 121.759 120.570 0.311 0.000 2.603 63 I HA 0.408 4.589 4.170 0.018 0.000 0.300 63 I C 0.367 176.558 176.117 0.122 0.000 1.017 63 I CA -0.914 60.513 61.300 0.212 0.000 1.098 63 I CB 1.852 39.898 38.000 0.078 0.000 1.279 63 I HN 0.633 nan 8.210 nan 0.000 0.437 64 K N 4.736 125.072 120.400 -0.107 0.000 2.401 64 K HA -0.141 4.189 4.320 0.018 0.000 0.267 64 K C 0.201 176.628 176.600 -0.288 0.000 1.140 64 K CA 0.703 56.753 56.287 -0.394 0.000 1.199 64 K CB -0.058 32.278 32.500 -0.273 0.000 0.822 64 K HN 0.571 nan 8.250 nan 0.000 0.488 72 R N 2.126 122.800 120.500 0.290 0.000 2.744 72 R HA 0.642 4.993 4.340 0.018 0.000 0.279 72 R C -1.145 175.262 176.300 0.178 0.000 0.977 72 R CA -1.112 55.093 56.100 0.175 0.000 0.906 72 R CB 1.641 32.004 30.300 0.103 0.000 1.197 72 R HN 0.400 nan 8.270 nan 0.000 0.463 73 K N 2.810 123.287 120.400 0.128 0.000 2.123 73 K HA 0.652 4.982 4.320 0.018 0.000 0.259 73 K C -1.267 175.397 176.600 0.106 0.000 0.960 73 K CA -0.826 55.525 56.287 0.107 0.000 0.872 73 K CB 1.629 34.162 32.500 0.055 0.000 1.079 73 K HN 0.334 nan 8.250 nan 0.000 0.440 74 L N 2.540 123.823 121.223 0.100 0.000 2.388 74 L HA 0.544 4.895 4.340 0.018 0.000 0.264 74 L C -1.697 175.175 176.870 0.002 0.000 0.998 74 L CA -0.699 54.204 54.840 0.105 0.000 0.817 74 L CB 2.504 44.659 42.059 0.160 0.000 1.338 74 L HN 0.632 nan 8.230 nan 0.000 0.414 75 V N 2.447 122.346 119.914 -0.025 0.000 2.709 75 V HA 0.420 4.551 4.120 0.018 0.000 0.308 75 V C -1.153 174.804 176.094 -0.228 0.000 1.062 75 V CA -0.688 61.459 62.300 -0.256 0.000 0.901 75 V CB 1.934 33.503 31.823 -0.423 0.000 1.003 75 V HN 0.627 nan 8.190 nan 0.000 0.425 76 D N 3.294 123.491 120.400 -0.339 0.000 2.522 76 D HA 0.320 4.970 4.640 0.018 0.000 0.218 76 D C 0.473 176.674 176.300 -0.164 0.000 1.149 76 D CA 0.044 53.949 54.000 -0.158 0.000 0.981 76 D CB 0.386 41.121 40.800 -0.108 0.000 1.041 76 D HN 0.447 nan 8.370 nan 0.000 0.518 77 F N 0.788 120.793 119.950 0.092 0.000 2.811 77 F HA 0.078 4.615 4.527 0.018 0.000 0.301 77 F C 2.127 178.020 175.800 0.155 0.000 1.151 77 F CA -0.120 57.969 58.000 0.148 0.000 1.412 77 F CB 0.049 39.176 39.000 0.212 0.000 1.113 77 F HN 0.093 nan 8.300 nan 0.000 0.579 78 R N 0.355 121.009 120.500 0.255 0.000 2.208 78 R HA -0.255 4.096 4.340 0.018 0.000 0.262 78 R C 1.830 178.241 176.300 0.185 0.000 1.166 78 R CA 1.804 58.018 56.100 0.190 0.000 0.987 78 R CB -0.551 29.835 30.300 0.144 0.000 0.887 78 R HN 0.317 nan 8.270 nan 0.000 0.459 79 E N 0.685 120.995 120.200 0.183 0.000 2.021 79 E HA -0.109 4.252 4.350 0.018 0.000 0.189 79 E C 2.019 178.755 176.600 0.227 0.000 0.980 79 E CA 0.572 57.076 56.400 0.173 0.000 0.803 79 E CB -0.422 29.365 29.700 0.144 0.000 0.766 79 E HN 0.102 nan 8.360 nan 0.000 0.449 80 L N 2.486 123.889 121.223 0.300 0.000 2.010 80 L HA -0.270 4.081 4.340 0.018 0.000 0.219 80 L C 1.620 178.739 176.870 0.415 0.000 1.077 80 L CA 1.920 56.992 54.840 0.387 0.000 0.773 80 L CB -1.052 41.356 42.059 0.583 0.000 0.892 80 L HN 0.059 nan 8.230 nan 0.000 0.436 81 N N 0.692 119.638 118.700 0.410 0.000 2.036 81 N HA -0.250 4.500 4.740 0.018 0.000 0.195 81 N C 1.637 177.257 175.510 0.182 0.000 1.037 81 N CA 2.060 55.276 53.050 0.277 0.000 0.855 81 N CB -0.525 38.066 38.487 0.173 0.000 1.033 81 N HN 0.656 nan 8.380 nan 0.000 0.423 82 K N 0.598 121.091 120.400 0.157 0.000 2.519 82 K HA 0.023 4.353 4.320 0.018 0.000 0.196 82 K C 1.179 177.846 176.600 0.112 0.000 1.041 82 K CA 1.080 57.434 56.287 0.111 0.000 0.954 82 K CB 0.058 32.617 32.500 0.098 0.000 0.774 82 K HN 0.117 nan 8.250 nan 0.000 0.480 83 R N 0.340 120.931 120.500 0.152 0.000 2.437 83 R HA 0.143 4.494 4.340 0.018 0.000 0.257 83 R C -0.322 176.069 176.300 0.151 0.000 0.927 83 R CA -0.101 56.079 56.100 0.133 0.000 1.078 83 R CB 0.882 31.267 30.300 0.140 0.000 1.161 83 R HN 0.040 nan 8.270 nan 0.000 0.529 84 T N 2.428 117.104 114.554 0.202 0.000 2.845 84 T HA 0.081 4.442 4.350 0.018 0.000 0.288 84 T C 0.115 174.840 174.700 0.041 0.000 0.980 84 T CA -0.513 61.732 62.100 0.241 0.000 1.071 84 T CB 1.464 70.572 68.868 0.400 0.000 0.941 84 T HN 0.232 nan 8.240 nan 0.000 0.487 85 Q N 2.241 121.982 119.800 -0.098 0.000 2.539 85 Q HA 0.079 4.430 4.340 0.018 0.000 0.268 85 Q C -0.908 174.852 176.000 -0.400 0.000 1.109 85 Q CA -0.043 55.594 55.803 -0.275 0.000 0.968 85 Q CB 0.242 28.725 28.738 -0.425 0.000 1.309 85 Q HN 0.450 nan 8.270 nan 0.000 0.497 86 D N 0.467 120.679 120.400 -0.314 0.000 2.283 86 D HA 0.396 5.047 4.640 0.018 0.000 0.248 86 D C -1.053 175.038 176.300 -0.348 0.000 1.072 86 D CA -0.039 53.847 54.000 -0.190 0.000 0.929 86 D CB 0.569 41.324 40.800 -0.074 0.000 1.182 86 D HN 0.343 nan 8.370 nan 0.000 0.433 87 F N -0.211 119.682 119.950 -0.096 0.000 2.671 87 F HA 0.368 4.906 4.527 0.018 0.000 0.373 87 F C -0.212 175.618 175.800 0.051 0.000 1.122 87 F CA -1.179 56.795 58.000 -0.045 0.000 1.082 87 F CB 0.582 39.505 39.000 -0.128 0.000 1.399 87 F HN 0.291 nan 8.300 nan 0.000 0.509 88 W N 3.460 124.846 121.300 0.143 0.000 2.546 88 W HA 0.237 4.907 4.660 0.018 0.000 0.323 88 W C -0.207 176.333 176.519 0.035 0.000 1.272 88 W CA -0.947 56.430 57.345 0.054 0.000 1.404 88 W CB 0.412 29.893 29.460 0.034 0.000 1.411 88 W HN 0.658 nan 8.180 nan 0.000 0.480 89 E N 2.335 122.074 120.200 -0.768 0.000 2.598 89 E HA -0.052 4.308 4.350 0.018 0.000 0.273 89 E C -0.271 175.974 176.600 -0.592 0.000 1.029 89 E CA 0.014 56.017 56.400 -0.660 0.000 0.985 89 E CB 0.103 29.394 29.700 -0.682 0.000 0.988 89 E HN 0.260 nan 8.360 nan 0.000 0.460 90 V N 0.289 120.011 119.914 -0.320 0.000 2.461 90 V HA 0.160 4.290 4.120 0.018 0.000 0.275 90 V C 0.243 176.247 176.094 -0.150 0.000 1.047 90 V CA -1.051 61.137 62.300 -0.187 0.000 0.955 90 V CB 1.292 33.043 31.823 -0.120 0.000 0.988 90 V HN 0.651 nan 8.190 nan 0.000 0.471 91 Q N 3.610 123.363 119.800 -0.079 0.000 2.362 91 Q HA 0.044 4.395 4.340 0.018 0.000 0.305 91 Q C 0.281 176.303 176.000 0.037 0.000 1.120 91 Q CA 0.358 56.152 55.803 -0.015 0.000 1.011 91 Q CB 0.842 29.628 28.738 0.080 0.000 1.048 91 Q HN 0.843 nan 8.270 nan 0.000 0.386 92 L N 2.608 123.832 121.223 0.001 0.000 2.607 92 L HA 0.218 4.569 4.340 0.018 0.000 0.228 92 L C 0.714 177.612 176.870 0.047 0.000 1.123 92 L CA 0.548 55.409 54.840 0.035 0.000 0.890 92 L CB -0.225 41.830 42.059 -0.007 0.000 1.103 92 L HN 0.534 nan 8.230 nan 0.000 0.468 93 G N 1.927 110.751 108.800 0.039 0.000 2.355 93 G HA2 0.445 4.416 3.960 0.018 0.000 0.276 93 G HA3 0.445 4.416 3.960 0.018 0.000 0.276 93 G C -0.135 174.807 174.900 0.070 0.000 1.198 93 G CA -0.084 45.037 45.100 0.035 0.000 0.876 93 G HN 0.086 nan 8.290 nan 0.000 0.478 94 I N 0.828 121.435 120.570 0.061 0.000 2.785 94 I HA 0.642 4.823 4.170 0.018 0.000 0.302 94 I C -2.708 173.434 176.117 0.042 0.000 1.069 94 I CA -3.856 57.502 61.300 0.097 0.000 1.045 94 I CB 0.585 38.662 38.000 0.127 0.000 1.236 94 I HN 0.164 nan 8.210 nan 0.000 0.429 95 P HA 0.167 nan 4.420 nan 0.000 0.261 95 P C -1.065 176.236 177.300 0.002 0.000 1.183 95 P CA 0.746 63.752 63.100 -0.157 0.000 0.761 95 P CB -0.049 31.347 31.700 -0.507 0.000 0.785 96 H N 3.922 122.877 119.070 -0.192 0.000 2.457 96 H HA 0.256 4.822 4.556 0.018 0.000 0.335 96 H C -1.551 173.584 175.328 -0.322 0.000 1.115 96 H CA -1.969 53.956 56.048 -0.206 0.000 1.219 96 H CB 1.263 30.860 29.762 -0.275 0.000 1.471 96 H HN 0.272 nan 8.280 nan 0.000 0.491 97 P HA -0.297 nan 4.420 nan 0.000 0.217 97 P C 0.985 178.113 177.300 -0.286 0.000 1.158 97 P CA 2.465 65.230 63.100 -0.558 0.000 0.887 97 P CB -0.015 31.026 31.700 -1.098 0.000 0.792 98 A N -0.900 121.789 122.820 -0.218 0.000 2.139 98 A HA -0.076 4.255 4.320 0.018 0.000 0.221 98 A C 2.035 179.741 177.584 0.203 0.000 1.159 98 A CA 1.862 53.944 52.037 0.076 0.000 0.662 98 A CB -1.460 17.632 19.000 0.154 0.000 0.796 98 A HN 0.354 nan 8.150 nan 0.000 0.463 99 G N -1.217 107.528 108.800 -0.091 0.000 3.575 99 G HA2 0.471 4.442 3.960 0.018 0.000 0.273 99 G HA3 0.471 4.442 3.960 0.018 0.000 0.273 99 G C 0.125 175.030 174.900 0.008 0.000 1.053 99 G CA -0.363 44.622 45.100 -0.191 0.000 0.803 99 G HN 0.312 nan 8.290 nan 0.000 0.528 100 L N 0.188 121.427 121.223 0.027 0.000 2.360 100 L HA 0.495 4.846 4.340 0.018 0.000 0.271 100 L C -0.224 176.651 176.870 0.010 0.000 1.057 100 L CA -0.874 53.892 54.840 -0.122 0.000 0.803 100 L CB 1.777 43.553 42.059 -0.472 0.000 1.207 100 L HN -0.051 nan 8.230 nan 0.000 0.445 101 K N 2.001 122.371 120.400 -0.050 0.000 2.213 101 K HA 0.217 4.548 4.320 0.018 0.000 0.270 101 K C -0.467 176.098 176.600 -0.059 0.000 1.002 101 K CA -0.661 55.642 56.287 0.027 0.000 0.868 101 K CB 1.347 33.860 32.500 0.022 0.000 1.093 101 K HN 0.319 nan 8.250 nan 0.000 0.454 102 K N 3.567 124.027 120.400 0.101 0.000 2.511 102 K HA -0.043 4.288 4.320 0.018 0.000 0.280 102 K C -0.406 176.233 176.600 0.065 0.000 1.008 102 K CA 0.461 56.855 56.287 0.178 0.000 1.050 102 K CB 0.501 33.183 32.500 0.304 0.000 0.889 102 K HN 0.269 nan 8.250 nan 0.000 0.484 103 K N 3.730 124.159 120.400 0.048 0.000 2.316 103 K HA 0.250 4.581 4.320 0.018 0.000 0.234 103 K C 0.383 176.998 176.600 0.024 0.000 1.054 103 K CA -0.694 55.603 56.287 0.016 0.000 0.879 103 K CB 1.121 33.615 32.500 -0.009 0.000 1.252 103 K HN 0.535 nan 8.250 nan 0.000 0.471 104 K N 0.186 120.572 120.400 -0.023 0.000 2.334 104 K HA 0.172 4.503 4.320 0.018 0.000 0.195 104 K C -0.112 176.449 176.600 -0.066 0.000 1.045 104 K CA 0.331 56.600 56.287 -0.031 0.000 1.004 104 K CB 0.619 33.095 32.500 -0.040 0.000 0.837 104 K HN 0.397 nan 8.250 nan 0.000 0.510 105 S N -0.198 115.413 115.700 -0.148 0.000 2.565 105 S HA 0.464 4.945 4.470 0.018 0.000 0.269 105 S C -1.382 173.137 174.600 -0.136 0.000 1.153 105 S CA -0.922 57.165 58.200 -0.187 0.000 0.835 105 S CB 2.709 65.660 63.200 -0.416 0.000 1.122 105 S HN -0.158 nan 8.310 nan 0.000 0.462 106 V N 1.764 121.730 119.914 0.086 0.000 2.653 106 V HA 0.484 4.614 4.120 0.018 0.000 0.298 106 V C -0.537 175.835 176.094 0.464 0.000 1.097 106 V CA -0.554 61.918 62.300 0.286 0.000 0.908 106 V CB 1.801 33.833 31.823 0.349 0.000 1.024 106 V HN 0.970 nan 8.190 nan 0.000 0.435 107 T N 5.399 120.210 114.554 0.428 0.000 2.943 107 T HA 0.760 5.121 4.350 0.018 0.000 0.284 107 T C -0.445 174.295 174.700 0.067 0.000 1.015 107 T CA -0.351 61.939 62.100 0.317 0.000 1.042 107 T CB 2.178 71.182 68.868 0.228 0.000 1.055 107 T HN 0.594 nan 8.240 nan 0.000 0.500 108 I N 1.831 122.349 120.570 -0.086 0.000 2.545 108 I HA 0.505 4.686 4.170 0.018 0.000 0.292 108 I C -1.901 174.070 176.117 -0.243 0.000 1.040 108 I CA -1.246 59.787 61.300 -0.444 0.000 1.068 108 I CB 1.214 38.626 38.000 -0.980 0.000 1.251 108 I HN 0.361 nan 8.210 nan 0.000 0.424 109 L N 6.734 127.809 121.223 -0.247 0.000 2.318 109 L HA 0.361 4.712 4.340 0.018 0.000 0.277 109 L C -0.660 176.119 176.870 -0.152 0.000 1.008 109 L CA -0.295 54.458 54.840 -0.144 0.000 0.846 109 L CB 1.079 43.075 42.059 -0.105 0.000 1.220 109 L HN 0.501 nan 8.230 nan 0.000 0.423 110 D N 1.706 122.033 120.400 -0.122 0.000 2.422 110 D HA 0.143 4.794 4.640 0.018 0.000 0.227 110 D C 1.372 177.627 176.300 -0.075 0.000 1.190 110 D CA -0.273 53.661 54.000 -0.109 0.000 0.905 110 D CB 1.058 41.805 40.800 -0.088 0.000 1.034 110 D HN 0.356 nan 8.370 nan 0.000 0.507 111 V N 3.130 123.003 119.914 -0.069 0.000 2.392 111 V HA 0.030 4.161 4.120 0.018 0.000 0.249 111 V C 1.748 177.807 176.094 -0.058 0.000 1.059 111 V CA 1.816 64.094 62.300 -0.037 0.000 1.051 111 V CB -1.390 30.441 31.823 0.013 0.000 0.658 111 V HN 0.829 nan 8.190 nan 0.000 0.455 112 G N 1.667 110.403 108.800 -0.108 0.000 2.675 112 G HA2 -0.436 3.535 3.960 0.018 0.000 0.312 112 G HA3 -0.436 3.535 3.960 0.018 0.000 0.312 112 G C 0.024 174.831 174.900 -0.155 0.000 1.186 112 G CA 0.642 45.665 45.100 -0.128 0.000 0.965 112 G HN 1.197 nan 8.290 nan 0.000 0.548 113 D N 2.285 122.642 120.400 -0.072 0.000 2.483 113 D HA 0.532 5.182 4.640 0.018 0.000 0.261 113 D C 0.782 177.081 176.300 -0.003 0.000 1.318 113 D CA 1.179 55.170 54.000 -0.015 0.000 1.201 113 D CB 0.310 41.148 40.800 0.064 0.000 1.127 113 D HN 0.878 nan 8.370 nan 0.000 0.519 114 A N 1.827 124.572 122.820 -0.124 0.000 2.010 114 A HA 0.071 4.402 4.320 0.018 0.000 0.210 114 A C 1.746 179.382 177.584 0.086 0.000 1.479 114 A CA -0.210 51.814 52.037 -0.021 0.000 0.748 114 A CB -0.916 17.931 19.000 -0.254 0.000 1.125 114 A HN 0.515 nan 8.150 nan 0.000 0.522 115 Y N -0.838 119.253 120.300 -0.349 0.000 2.096 115 Y HA -0.335 4.226 4.550 0.018 0.000 0.276 115 Y C 2.019 177.873 175.900 -0.078 0.000 1.209 115 Y CA 1.272 59.192 58.100 -0.300 0.000 1.137 115 Y CB -0.432 37.681 38.460 -0.578 0.000 0.956 115 Y HN 0.354 nan 8.280 nan 0.000 0.506 116 F N -0.825 119.230 119.950 0.175 0.000 2.771 116 F HA -0.100 4.438 4.527 0.018 0.000 0.299 116 F C 2.094 177.972 175.800 0.129 0.000 1.177 116 F CA 0.526 58.613 58.000 0.145 0.000 1.450 116 F CB -0.512 38.561 39.000 0.122 0.000 1.114 116 F HN -0.096 nan 8.300 nan 0.000 0.587 117 S N -1.174 114.698 115.700 0.287 0.000 2.475 117 S HA 0.129 4.609 4.470 0.018 0.000 0.224 117 S C 0.735 175.457 174.600 0.203 0.000 1.042 117 S CA -0.027 58.306 58.200 0.222 0.000 0.935 117 S CB 0.282 63.602 63.200 0.200 0.000 0.801 117 S HN -0.113 nan 8.310 nan 0.000 0.509 118 V N 4.479 124.526 119.914 0.222 0.000 2.488 118 V HA 0.257 4.388 4.120 0.018 0.000 0.277 118 V C -2.496 173.685 176.094 0.145 0.000 1.046 118 V CA -2.005 60.399 62.300 0.173 0.000 0.986 118 V CB 0.516 32.451 31.823 0.185 0.000 0.989 118 V HN 0.140 nan 8.190 nan 0.000 0.475 119 P HA 0.151 nan 4.420 nan 0.000 0.269 119 P C -0.372 176.985 177.300 0.094 0.000 1.209 119 P CA -0.096 63.071 63.100 0.110 0.000 0.776 119 P CB 0.614 32.373 31.700 0.099 0.000 0.876 120 L N 2.286 123.565 121.223 0.094 0.000 2.360 120 L HA 0.277 4.628 4.340 0.018 0.000 0.271 120 L C 0.521 177.445 176.870 0.090 0.000 1.057 120 L CA -0.720 54.162 54.840 0.070 0.000 0.803 120 L CB 1.112 43.203 42.059 0.054 0.000 1.207 120 L HN 0.312 nan 8.230 nan 0.000 0.445 121 D N 2.764 123.219 120.400 0.092 0.000 2.551 121 D HA -0.101 4.550 4.640 0.018 0.000 0.248 121 D C 1.461 177.856 176.300 0.157 0.000 1.238 121 D CA 0.169 54.239 54.000 0.115 0.000 1.236 121 D CB 0.482 41.344 40.800 0.104 0.000 1.133 121 D HN 0.516 nan 8.370 nan 0.000 0.504 122 E N 2.252 122.526 120.200 0.122 0.000 2.434 122 E HA -0.449 3.912 4.350 0.018 0.000 0.245 122 E C 1.333 178.014 176.600 0.135 0.000 1.097 122 E CA 1.972 58.439 56.400 0.112 0.000 1.123 122 E CB -0.825 28.926 29.700 0.085 0.000 0.977 122 E HN 0.589 nan 8.360 nan 0.000 0.480 123 D N -0.261 120.231 120.400 0.153 0.000 2.191 123 D HA -0.182 4.469 4.640 0.018 0.000 0.195 123 D C 1.680 178.154 176.300 0.289 0.000 1.003 123 D CA 1.516 55.626 54.000 0.184 0.000 0.867 123 D CB -0.329 40.582 40.800 0.185 0.000 0.926 123 D HN 0.341 nan 8.370 nan 0.000 0.450 124 F N 0.790 120.834 119.950 0.156 0.000 2.698 124 F HA 0.169 4.707 4.527 0.018 0.000 0.295 124 F C 2.246 178.167 175.800 0.201 0.000 1.124 124 F CA -0.062 58.103 58.000 0.275 0.000 1.426 124 F CB 0.125 39.190 39.000 0.107 0.000 1.120 124 F HN -0.214 nan 8.300 nan 0.000 0.583 125 R N 1.133 121.730 120.500 0.161 0.000 2.119 125 R HA -0.244 4.107 4.340 0.018 0.000 0.246 125 R C 2.112 178.362 176.300 -0.083 0.000 1.146 125 R CA 2.186 58.317 56.100 0.053 0.000 0.962 125 R CB -0.631 29.715 30.300 0.077 0.000 0.863 125 R HN 0.376 nan 8.270 nan 0.000 0.442 126 K N 0.236 120.501 120.400 -0.225 0.000 2.052 126 K HA -0.240 4.091 4.320 0.018 0.000 0.215 126 K C 1.721 178.057 176.600 -0.440 0.000 1.053 126 K CA 2.138 58.215 56.287 -0.350 0.000 0.934 126 K CB -0.892 31.284 32.500 -0.540 0.000 0.717 126 K HN 0.229 nan 8.250 nan 0.000 0.450 127 Y N 2.460 122.419 120.300 -0.568 0.000 2.538 127 Y HA -0.162 4.399 4.550 0.018 0.000 0.287 127 Y C 2.569 178.297 175.900 -0.287 0.000 1.157 127 Y CA 1.400 59.057 58.100 -0.738 0.000 1.338 127 Y CB -1.014 36.730 38.460 -1.194 0.000 0.970 127 Y HN 0.415 nan 8.280 nan 0.000 0.564 128 T N -2.938 111.621 114.554 0.008 0.000 3.065 128 T HA 0.377 4.738 4.350 0.018 0.000 0.252 128 T C 1.100 176.040 174.700 0.399 0.000 1.099 128 T CA 0.113 62.397 62.100 0.307 0.000 1.063 128 T CB -0.480 68.621 68.868 0.389 0.000 0.948 128 T HN 0.261 nan 8.240 nan 0.000 0.506 129 A N 1.964 124.911 122.820 0.211 0.000 2.603 129 A HA 0.441 4.772 4.320 0.018 0.000 0.235 129 A C 0.083 177.794 177.584 0.211 0.000 1.035 129 A CA -0.057 52.064 52.037 0.141 0.000 0.755 129 A CB -0.801 18.228 19.000 0.048 0.000 0.954 129 A HN 0.804 nan 8.150 nan 0.000 0.511 130 F N -0.388 119.588 119.950 0.044 0.000 2.726 130 F HA 0.903 5.441 4.527 0.018 0.000 0.324 130 F C -0.240 175.561 175.800 0.002 0.000 1.140 130 F CA -0.738 57.258 58.000 -0.006 0.000 0.964 130 F CB 1.258 40.232 39.000 -0.044 0.000 1.399 130 F HN 0.431 nan 8.300 nan 0.000 0.491 131 T N 1.413 116.044 114.554 0.128 0.000 2.883 131 T HA 0.605 4.966 4.350 0.018 0.000 0.301 131 T C -1.034 173.740 174.700 0.123 0.000 1.158 131 T CA -0.588 61.507 62.100 -0.008 0.000 1.007 131 T CB 2.027 70.867 68.868 -0.048 0.000 1.186 131 T HN 0.608 nan 8.240 nan 0.000 0.499 132 I N 2.713 123.314 120.570 0.052 0.000 2.377 132 I HA 0.365 4.546 4.170 0.018 0.000 0.293 132 I C -2.179 173.955 176.117 0.028 0.000 0.987 132 I CA -2.453 58.896 61.300 0.082 0.000 1.185 132 I CB 1.923 39.979 38.000 0.093 0.000 1.341 132 I HN 0.347 nan 8.210 nan 0.000 0.455 133 P HA 0.091 nan 4.420 nan 0.000 0.280 133 P C -0.812 176.490 177.300 0.003 0.000 1.278 133 P CA -0.321 62.795 63.100 0.028 0.000 0.787 133 P CB 0.519 32.251 31.700 0.053 0.000 1.163 134 S N -1.010 114.689 115.700 -0.001 0.000 2.582 134 S HA 0.279 4.760 4.470 0.018 0.000 0.287 134 S C 0.572 175.168 174.600 -0.008 0.000 1.146 134 S CA -0.506 57.687 58.200 -0.012 0.000 0.941 134 S CB -0.214 62.973 63.200 -0.022 0.000 1.115 134 S HN 0.137 nan 8.310 nan 0.000 0.458 135 I N 4.265 124.830 120.570 -0.008 0.000 2.053 135 I HA -0.130 4.051 4.170 0.018 0.000 0.227 135 I C 1.537 177.649 176.117 -0.008 0.000 1.017 135 I CA 1.568 62.864 61.300 -0.005 0.000 1.315 135 I CB -0.534 37.463 38.000 -0.006 0.000 1.036 135 I HN 0.840 nan 8.210 nan 0.000 0.386 136 N N 1.954 120.647 118.700 -0.011 0.000 2.423 136 N HA -0.084 4.667 4.740 0.018 0.000 0.275 136 N C -0.122 175.377 175.510 -0.017 0.000 1.283 136 N CA 0.078 53.120 53.050 -0.013 0.000 0.932 136 N CB -0.322 38.157 38.487 -0.014 0.000 1.185 136 N HN 0.266 nan 8.380 nan 0.000 0.483 137 N N 3.014 121.703 118.700 -0.018 0.000 2.549 137 N HA -0.078 4.673 4.740 0.018 0.000 0.267 137 N C 0.379 175.873 175.510 -0.028 0.000 1.182 137 N CA 0.080 53.117 53.050 -0.023 0.000 1.019 137 N CB 0.445 38.919 38.487 -0.022 0.000 1.380 137 N HN 0.701 nan 8.380 nan 0.000 0.505 138 E N 2.213 122.395 120.200 -0.030 0.000 2.474 138 E HA -0.001 4.360 4.350 0.018 0.000 0.195 138 E C -0.181 176.395 176.600 -0.040 0.000 1.039 138 E CA 0.274 56.655 56.400 -0.032 0.000 0.881 138 E CB 0.554 30.237 29.700 -0.028 0.000 0.970 138 E HN 0.378 nan 8.360 nan 0.000 0.486 143 R N 4.388 124.547 120.500 -0.568 0.000 2.393 143 R HA 0.784 5.135 4.340 0.018 0.000 0.310 143 R C -1.440 174.425 176.300 -0.725 0.000 0.968 143 R CA -0.479 55.297 56.100 -0.539 0.000 0.867 143 R CB 2.164 32.272 30.300 -0.321 0.000 1.124 143 R HN 0.453 nan 8.270 nan 0.000 0.450 144 Y N 0.409 120.322 120.300 -0.645 0.000 2.669 144 Y HA 0.283 4.844 4.550 0.018 0.000 0.335 144 Y C -0.532 175.045 175.900 -0.537 0.000 1.116 144 Y CA -1.001 56.710 58.100 -0.648 0.000 1.081 144 Y CB 2.538 40.474 38.460 -0.873 0.000 1.297 144 Y HN 0.476 nan 8.280 nan 0.000 0.484 145 Q N -0.632 119.153 119.800 -0.024 0.000 2.386 145 Q HA 0.432 4.783 4.340 0.018 0.000 0.274 145 Q C -2.267 173.833 176.000 0.165 0.000 1.011 145 Q CA -1.016 54.867 55.803 0.134 0.000 0.867 145 Q CB 1.474 30.255 28.738 0.071 0.000 1.409 145 Q HN 0.548 nan 8.270 nan 0.000 0.395 146 Y N 1.553 121.996 120.300 0.239 0.000 2.397 146 Y HA 0.210 4.771 4.550 0.018 0.000 0.335 146 Y C 0.911 176.870 175.900 0.098 0.000 1.213 146 Y CA 0.398 58.603 58.100 0.175 0.000 1.391 146 Y CB 0.789 39.357 38.460 0.179 0.000 1.293 146 Y HN 0.757 nan 8.280 nan 0.000 0.557 147 N N 0.688 119.548 118.700 0.265 0.000 2.197 147 N HA 0.101 4.852 4.740 0.018 0.000 0.201 147 N C -0.727 174.891 175.510 0.180 0.000 1.148 147 N CA 0.435 53.587 53.050 0.170 0.000 0.883 147 N CB 0.923 39.478 38.487 0.114 0.000 1.012 147 N HN 0.370 nan 8.380 nan 0.000 0.507 148 V N -2.445 117.622 119.914 0.255 0.000 3.167 148 V HA 0.509 4.639 4.120 0.018 0.000 0.310 148 V C -0.229 175.951 176.094 0.145 0.000 1.207 148 V CA -1.302 61.125 62.300 0.212 0.000 1.059 148 V CB 1.370 33.354 31.823 0.268 0.000 1.079 148 V HN -0.271 nan 8.190 nan 0.000 0.446 149 L N 2.567 123.826 121.223 0.060 0.000 2.667 149 L HA 0.263 4.614 4.340 0.018 0.000 0.278 149 L C -2.282 174.456 176.870 -0.221 0.000 1.217 149 L CA -0.347 54.430 54.840 -0.104 0.000 0.935 149 L CB -0.874 41.093 42.059 -0.154 0.000 1.193 149 L HN 0.555 nan 8.230 nan 0.000 0.493 150 P HA 0.089 nan 4.420 nan 0.000 0.287 150 P C -0.624 176.383 177.300 -0.488 0.000 1.281 150 P CA -0.641 61.936 63.100 -0.872 0.000 0.781 150 P CB 0.659 31.479 31.700 -1.468 0.000 0.903 151 Q N 2.896 122.503 119.800 -0.322 0.000 2.371 151 Q HA 0.180 4.531 4.340 0.018 0.000 0.254 151 Q C 1.159 177.162 176.000 0.006 0.000 1.264 151 Q CA 1.162 56.880 55.803 -0.141 0.000 0.904 151 Q CB -1.240 27.367 28.738 -0.219 0.000 1.507 151 Q HN 0.867 nan 8.270 nan 0.000 0.495 152 G N 3.112 111.898 108.800 -0.023 0.000 2.425 152 G HA2 -0.197 3.774 3.960 0.018 0.000 0.177 152 G HA3 -0.197 3.774 3.960 0.018 0.000 0.177 152 G C -0.578 174.327 174.900 0.008 0.000 0.999 152 G CA -0.405 44.731 45.100 0.060 0.000 0.723 152 G HN 0.491 nan 8.290 nan 0.000 0.491 153 W N 2.811 123.830 121.300 -0.467 0.000 2.316 153 W HA 0.634 5.305 4.660 0.018 0.000 0.321 153 W C 1.341 177.656 176.519 -0.340 0.000 1.203 153 W CA -0.361 56.682 57.345 -0.503 0.000 1.214 153 W CB 1.145 30.147 29.460 -0.763 0.000 1.169 153 W HN 0.081 nan 8.180 nan 0.000 0.561 154 K N 2.641 122.562 120.400 -0.798 0.000 2.049 154 K HA -0.238 4.092 4.320 0.018 0.000 0.219 154 K C 1.665 177.587 176.600 -1.130 0.000 1.056 154 K CA 2.341 58.143 56.287 -0.809 0.000 0.946 154 K CB -0.822 31.315 32.500 -0.604 0.000 0.723 154 K HN 0.761 nan 8.250 nan 0.000 0.453 155 G N -0.738 106.807 108.800 -2.092 0.000 2.985 155 G HA2 -0.035 3.936 3.960 0.018 0.000 0.209 155 G HA3 -0.035 3.936 3.960 0.018 0.000 0.209 155 G C 1.125 175.233 174.900 -1.320 0.000 1.165 155 G CA 0.201 43.965 45.100 -2.228 0.000 0.776 155 G HN 0.250 nan 8.290 nan 0.000 0.541 156 S N 1.575 116.723 115.700 -0.921 0.000 2.368 156 S HA -0.073 4.408 4.470 0.018 0.000 0.225 156 S C 0.049 174.175 174.600 -0.790 0.000 1.030 156 S CA 1.262 58.977 58.200 -0.807 0.000 0.999 156 S CB -0.530 61.998 63.200 -1.119 0.000 0.844 156 S HN 0.299 nan 8.310 nan 0.000 0.459 157 P HA -0.019 nan 4.420 nan 0.000 0.214 157 P C 1.581 178.784 177.300 -0.161 0.000 1.162 157 P CA 1.464 64.421 63.100 -0.237 0.000 0.879 157 P CB -0.123 31.460 31.700 -0.194 0.000 0.786 158 A N -0.482 122.152 122.820 -0.310 0.000 1.858 158 A HA -0.195 4.135 4.320 0.018 0.000 0.216 158 A C 2.239 179.723 177.584 -0.167 0.000 1.190 158 A CA 1.652 53.558 52.037 -0.219 0.000 0.617 158 A CB -1.770 17.062 19.000 -0.280 0.000 0.827 158 A HN 0.082 nan 8.150 nan 0.000 0.443 159 I N -1.663 118.731 120.570 -0.294 0.000 2.335 159 I HA -0.260 3.921 4.170 0.018 0.000 0.251 159 I C 2.356 178.435 176.117 -0.063 0.000 1.129 159 I CA 1.740 62.941 61.300 -0.165 0.000 1.402 159 I CB -0.296 37.588 38.000 -0.193 0.000 1.069 159 I HN 0.533 nan 8.210 nan 0.000 0.424 160 F N 1.496 121.330 119.950 -0.192 0.000 2.118 160 F HA -0.212 4.325 4.527 0.018 0.000 0.293 160 F C 2.623 178.384 175.800 -0.065 0.000 1.102 160 F CA 1.489 59.431 58.000 -0.096 0.000 1.247 160 F CB -0.334 38.651 39.000 -0.024 0.000 1.017 160 F HN -0.115 nan 8.300 nan 0.000 0.475 161 Q N 0.552 120.338 119.800 -0.024 0.000 2.029 161 Q HA -0.258 4.093 4.340 0.018 0.000 0.209 161 Q C 2.561 178.433 176.000 -0.212 0.000 0.999 161 Q CA 2.621 58.344 55.803 -0.135 0.000 0.857 161 Q CB -0.986 27.768 28.738 0.026 0.000 0.926 161 Q HN 0.474 nan 8.270 nan 0.000 0.415 162 S N -1.108 114.521 115.700 -0.118 0.000 2.380 162 S HA -0.232 4.249 4.470 0.018 0.000 0.229 162 S C 1.992 176.490 174.600 -0.170 0.000 1.043 162 S CA 1.798 59.940 58.200 -0.096 0.000 1.038 162 S CB -0.456 62.720 63.200 -0.040 0.000 0.872 162 S HN 0.506 nan 8.310 nan 0.000 0.456 163 S N 0.879 116.436 115.700 -0.238 0.000 2.368 163 S HA -0.079 4.402 4.470 0.018 0.000 0.224 163 S C 1.786 176.165 174.600 -0.368 0.000 1.029 163 S CA 1.525 59.560 58.200 -0.274 0.000 0.988 163 S CB -0.460 62.583 63.200 -0.262 0.000 0.838 163 S HN 0.579 nan 8.310 nan 0.000 0.462 164 M N 2.349 121.650 119.600 -0.499 0.000 2.065 164 M HA -0.121 4.369 4.480 0.018 0.000 0.259 164 M C 1.991 178.116 176.300 -0.291 0.000 1.069 164 M CA 1.853 56.872 55.300 -0.470 0.000 1.110 164 M CB -1.635 30.629 32.600 -0.561 0.000 1.328 164 M HN 0.213 nan 8.290 nan 0.000 0.405 165 T N 0.391 114.818 114.554 -0.212 0.000 2.699 165 T HA -0.208 4.152 4.350 0.018 0.000 0.268 165 T C 1.920 176.540 174.700 -0.133 0.000 1.036 165 T CA 1.830 63.857 62.100 -0.121 0.000 1.147 165 T CB -0.303 68.524 68.868 -0.068 0.000 0.862 165 T HN 0.443 nan 8.240 nan 0.000 0.446 166 K N 0.175 120.466 120.400 -0.183 0.000 2.211 166 K HA 0.120 4.450 4.320 0.018 0.000 0.203 166 K C 2.130 178.549 176.600 -0.301 0.000 1.050 166 K CA 0.774 56.940 56.287 -0.201 0.000 0.945 166 K CB -0.144 32.231 32.500 -0.208 0.000 0.732 166 K HN 0.369 nan 8.250 nan 0.000 0.451 167 I N 0.706 121.031 120.570 -0.407 0.000 2.617 167 I HA -0.207 3.973 4.170 0.018 0.000 0.256 167 I C 1.811 177.751 176.117 -0.294 0.000 1.167 167 I CA 0.802 61.740 61.300 -0.604 0.000 1.469 167 I CB 0.039 37.601 38.000 -0.729 0.000 1.098 167 I HN 0.118 nan 8.210 nan 0.000 0.436 168 L N 0.080 121.221 121.223 -0.137 0.000 2.162 168 L HA -0.099 4.252 4.340 0.018 0.000 0.205 168 L C 2.351 179.313 176.870 0.153 0.000 1.086 168 L CA 0.697 55.575 54.840 0.062 0.000 0.778 168 L CB -0.548 41.533 42.059 0.035 0.000 0.928 168 L HN 0.192 nan 8.230 nan 0.000 0.446 169 E N 0.476 120.703 120.200 0.045 0.000 2.246 169 E HA -0.313 4.047 4.350 0.018 0.000 0.232 169 E C -0.695 175.956 176.600 0.085 0.000 1.087 169 E CA 2.806 59.233 56.400 0.045 0.000 0.964 169 E CB -0.810 28.885 29.700 -0.007 0.000 0.827 169 E HN 0.307 nan 8.360 nan 0.000 0.476 170 P HA -0.162 nan 4.420 nan 0.000 0.208 170 P C 1.182 178.545 177.300 0.104 0.000 1.195 170 P CA 1.419 64.585 63.100 0.108 0.000 0.927 170 P CB -0.338 31.455 31.700 0.156 0.000 0.778 171 F N 0.813 120.773 119.950 0.018 0.000 2.079 171 F HA -0.345 4.192 4.527 0.018 0.000 0.296 171 F C 2.186 177.993 175.800 0.013 0.000 1.084 171 F CA 1.940 59.937 58.000 -0.006 0.000 1.236 171 F CB -0.518 38.533 39.000 0.086 0.000 0.984 171 F HN -0.202 nan 8.300 nan 0.000 0.488 172 R N -0.133 120.428 120.500 0.100 0.000 2.075 172 R HA -0.131 4.220 4.340 0.018 0.000 0.232 172 R C 2.096 178.359 176.300 -0.061 0.000 1.126 172 R CA 1.702 57.808 56.100 0.010 0.000 0.963 172 R CB -0.395 29.962 30.300 0.097 0.000 0.858 172 R HN 0.290 nan 8.270 nan 0.000 0.435 173 K N 0.861 121.241 120.400 -0.032 0.000 2.097 173 K HA -0.164 4.166 4.320 0.018 0.000 0.206 173 K C 2.134 178.686 176.600 -0.081 0.000 1.049 173 K CA 1.379 57.643 56.287 -0.039 0.000 0.933 173 K CB -0.014 32.477 32.500 -0.016 0.000 0.717 173 K HN 0.239 nan 8.250 nan 0.000 0.442 174 Q N 0.216 119.938 119.800 -0.132 0.000 2.187 174 Q HA 0.028 4.378 4.340 0.018 0.000 0.199 174 Q C 0.219 176.075 176.000 -0.241 0.000 0.957 174 Q CA 0.672 56.370 55.803 -0.175 0.000 0.857 174 Q CB 0.251 28.866 28.738 -0.206 0.000 0.929 174 Q HN 0.272 nan 8.270 nan 0.000 0.453 175 N N 0.990 119.485 118.700 -0.342 0.000 2.886 175 N HA 0.130 4.881 4.740 0.018 0.000 0.285 175 N C -2.238 173.168 175.510 -0.174 0.000 1.706 175 N CA -0.822 52.031 53.050 -0.329 0.000 0.904 175 N CB 1.244 39.350 38.487 -0.636 0.000 1.224 175 N HN 0.131 nan 8.380 nan 0.000 0.488 176 P HA -0.071 nan 4.420 nan 0.000 0.225 176 P C 0.376 177.662 177.300 -0.023 0.000 1.148 176 P CA 0.992 64.064 63.100 -0.047 0.000 0.779 176 P CB 0.520 32.198 31.700 -0.037 0.000 0.780 177 D N -0.536 119.848 120.400 -0.027 0.000 2.355 177 D HA 0.065 4.716 4.640 0.018 0.000 0.218 177 D C 0.688 177.007 176.300 0.032 0.000 1.004 177 D CA 0.462 54.463 54.000 0.002 0.000 0.880 177 D CB 0.047 40.848 40.800 0.002 0.000 0.911 177 D HN 0.216 nan 8.370 nan 0.000 0.528 178 I N 0.179 120.768 120.570 0.032 0.000 2.498 178 I HA 0.166 4.346 4.170 0.018 0.000 0.301 178 I C -0.097 176.082 176.117 0.104 0.000 0.984 178 I CA -0.908 60.451 61.300 0.098 0.000 1.204 178 I CB 2.137 40.213 38.000 0.127 0.000 1.362 178 I HN -0.380 nan 8.210 nan 0.000 0.471 179 V N 6.641 126.633 119.914 0.131 0.000 2.483 179 V HA 0.506 4.637 4.120 0.018 0.000 0.297 179 V C -0.309 175.874 176.094 0.148 0.000 1.027 179 V CA -0.534 61.833 62.300 0.112 0.000 0.855 179 V CB 1.665 33.526 31.823 0.064 0.000 0.995 179 V HN 0.432 nan 8.190 nan 0.000 0.424 180 I N 4.715 125.379 120.570 0.157 0.000 2.433 180 I HA 0.465 4.646 4.170 0.018 0.000 0.292 180 I C -1.064 175.192 176.117 0.232 0.000 1.001 180 I CA -0.679 60.728 61.300 0.179 0.000 1.119 180 I CB 1.873 39.968 38.000 0.157 0.000 1.289 180 I HN 0.643 nan 8.210 nan 0.000 0.438 181 Y N 5.782 126.130 120.300 0.080 0.000 2.335 181 Y HA 0.425 4.986 4.550 0.018 0.000 0.338 181 Y C -0.651 175.336 175.900 0.145 0.000 0.977 181 Y CA -0.859 57.285 58.100 0.072 0.000 1.114 181 Y CB 1.178 39.631 38.460 -0.013 0.000 1.182 181 Y HN 0.520 nan 8.280 nan 0.000 0.463 182 Q N 6.877 126.565 119.800 -0.186 0.000 2.325 182 Q HA 0.258 4.608 4.340 0.018 0.000 0.262 182 Q C -1.848 173.850 176.000 -0.505 0.000 0.968 182 Q CA -0.683 54.970 55.803 -0.251 0.000 0.877 182 Q CB 2.449 31.151 28.738 -0.059 0.000 1.253 182 Q HN 0.723 nan 8.270 nan 0.000 0.448 183 Y N 3.320 123.334 120.300 -0.477 0.000 2.354 183 Y HA 0.318 4.879 4.550 0.019 0.000 0.330 183 Y C 0.055 175.908 175.900 -0.078 0.000 1.011 183 Y CA -0.895 57.027 58.100 -0.296 0.000 1.099 183 Y CB 1.127 39.465 38.460 -0.204 0.000 1.179 183 Y HN 0.834 nan 8.280 nan 0.000 0.442 184 M N 2.403 121.714 119.600 -0.482 0.000 7.319 184 M HA -0.409 4.081 4.480 0.018 0.000 0.312 184 M C -0.014 176.151 176.300 -0.224 0.000 0.480 184 M CA 2.638 57.674 55.300 -0.440 0.000 1.311 184 M CB -0.819 31.411 32.600 -0.617 0.000 0.421 184 M HN 0.840 nan 8.290 nan 0.000 0.892 185 D N 0.476 120.691 120.400 -0.309 0.000 2.370 185 D HA 0.242 4.893 4.640 0.018 0.000 0.230 185 D C -0.839 175.393 176.300 -0.114 0.000 1.143 185 D CA 0.118 53.963 54.000 -0.258 0.000 0.834 185 D CB -0.034 40.523 40.800 -0.404 0.000 0.944 185 D HN 0.255 nan 8.370 nan 0.000 0.504 186 D N -0.025 120.327 120.400 -0.080 0.000 2.340 186 D HA 0.535 5.186 4.640 0.018 0.000 0.243 186 D C -0.957 175.301 176.300 -0.072 0.000 0.988 186 D CA -0.556 53.394 54.000 -0.083 0.000 0.959 186 D CB 1.769 42.553 40.800 -0.027 0.000 1.226 186 D HN -0.183 nan 8.370 nan 0.000 0.509 187 L N 2.025 123.150 121.223 -0.164 0.000 2.541 187 L HA 0.296 4.647 4.340 0.018 0.000 0.266 187 L C -1.679 175.076 176.870 -0.192 0.000 0.966 187 L CA -0.509 54.270 54.840 -0.103 0.000 0.871 187 L CB 1.052 43.058 42.059 -0.088 0.000 1.232 187 L HN 0.308 nan 8.230 nan 0.000 0.408 188 Y N 3.503 123.774 120.300 -0.049 0.000 2.341 188 Y HA 0.625 5.186 4.550 0.019 0.000 0.340 188 Y C 0.064 175.985 175.900 0.035 0.000 0.997 188 Y CA -0.649 57.421 58.100 -0.049 0.000 1.149 188 Y CB 1.583 40.008 38.460 -0.058 0.000 1.171 188 Y HN 0.217 nan 8.280 nan 0.000 0.494 189 V N 3.571 123.584 119.914 0.166 0.000 2.407 189 V HA 0.816 4.947 4.120 0.018 0.000 0.291 189 V C 0.228 176.504 176.094 0.302 0.000 1.018 189 V CA -0.693 61.728 62.300 0.201 0.000 0.842 189 V CB 1.218 33.123 31.823 0.136 0.000 0.996 189 V HN 0.914 nan 8.190 nan 0.000 0.426 190 G N 2.698 111.653 108.800 0.259 0.000 2.714 190 G HA2 0.915 4.885 3.960 0.018 0.000 0.292 190 G HA3 0.915 4.885 3.960 0.018 0.000 0.292 190 G C -0.626 174.386 174.900 0.185 0.000 1.308 190 G CA -0.015 45.209 45.100 0.206 0.000 0.964 190 G HN 1.136 nan 8.290 nan 0.000 0.484 191 S N -1.794 113.933 115.700 0.045 0.000 2.669 191 S HA 0.444 4.925 4.470 0.018 0.000 0.266 191 S C -1.283 173.315 174.600 -0.004 0.000 1.149 191 S CA -0.519 57.722 58.200 0.068 0.000 0.842 191 S CB 1.609 64.936 63.200 0.213 0.000 1.160 191 S HN 0.350 nan 8.310 nan 0.000 0.487 192 D N 0.478 120.892 120.400 0.024 0.000 2.469 192 D HA 0.346 4.996 4.640 0.018 0.000 0.215 192 D C 0.524 176.835 176.300 0.019 0.000 1.154 192 D CA -0.020 53.985 54.000 0.009 0.000 0.832 192 D CB 0.252 41.059 40.800 0.011 0.000 1.008 192 D HN 0.413 nan 8.370 nan 0.000 0.506 193 L N 1.038 122.288 121.223 0.046 0.000 2.464 193 L HA 0.171 4.522 4.340 0.018 0.000 0.224 193 L C 1.054 177.953 176.870 0.048 0.000 1.219 193 L CA -0.441 54.437 54.840 0.063 0.000 0.831 193 L CB 0.085 42.215 42.059 0.118 0.000 1.284 193 L HN -0.048 nan 8.230 nan 0.000 0.522 194 E N -0.361 119.873 120.200 0.057 0.000 2.318 194 E HA 0.146 4.507 4.350 0.018 0.000 0.265 194 E C 0.983 177.626 176.600 0.071 0.000 1.069 194 E CA -0.524 55.903 56.400 0.046 0.000 0.893 194 E CB 1.291 31.014 29.700 0.037 0.000 1.076 194 E HN 0.586 nan 8.360 nan 0.000 0.414 195 I N 1.822 122.424 120.570 0.055 0.000 2.182 195 I HA -0.316 3.865 4.170 0.018 0.000 0.248 195 I C 1.521 177.699 176.117 0.101 0.000 1.073 195 I CA 2.514 63.857 61.300 0.073 0.000 1.335 195 I CB -0.383 37.646 38.000 0.049 0.000 1.031 195 I HN 0.814 nan 8.210 nan 0.000 0.420 196 G N -0.835 108.012 108.800 0.079 0.000 2.411 196 G HA2 -0.189 3.781 3.960 0.018 0.000 0.213 196 G HA3 -0.189 3.781 3.960 0.018 0.000 0.213 196 G C 1.460 176.411 174.900 0.084 0.000 1.166 196 G CA 0.467 45.611 45.100 0.073 0.000 0.802 196 G HN 0.452 nan 8.290 nan 0.000 0.533 197 Q N -0.576 119.277 119.800 0.089 0.000 2.030 197 Q HA -0.204 4.147 4.340 0.018 0.000 0.204 197 Q C 2.233 178.306 176.000 0.122 0.000 0.986 197 Q CA 1.945 57.801 55.803 0.090 0.000 0.843 197 Q CB -0.223 28.565 28.738 0.083 0.000 0.904 197 Q HN 0.711 nan 8.270 nan 0.000 0.420 198 H N 0.115 119.217 119.070 0.055 0.000 2.290 198 H HA -0.116 4.451 4.556 0.018 0.000 0.298 198 H C 2.071 177.444 175.328 0.076 0.000 1.087 198 H CA 2.120 58.211 56.048 0.071 0.000 1.291 198 H CB -0.025 29.779 29.762 0.070 0.000 1.369 198 H HN 0.048 nan 8.280 nan 0.000 0.492 199 R N -0.388 120.171 120.500 0.100 0.000 2.134 199 R HA -0.176 4.175 4.340 0.018 0.000 0.248 199 R C 1.916 178.212 176.300 -0.007 0.000 1.143 199 R CA 2.331 58.451 56.100 0.033 0.000 0.957 199 R CB -0.696 29.649 30.300 0.075 0.000 0.867 199 R HN 0.462 nan 8.270 nan 0.000 0.441 200 T N 1.219 115.787 114.554 0.023 0.000 2.821 200 T HA -0.055 4.306 4.350 0.018 0.000 0.267 200 T C 1.745 176.463 174.700 0.030 0.000 1.046 200 T CA 0.945 63.062 62.100 0.028 0.000 1.139 200 T CB -0.016 68.876 68.868 0.040 0.000 0.871 200 T HN 0.164 nan 8.240 nan 0.000 0.454 201 K N 0.755 121.168 120.400 0.022 0.000 2.057 201 K HA 0.093 4.423 4.320 0.018 0.000 0.206 201 K C 2.175 178.813 176.600 0.064 0.000 1.050 201 K CA 0.702 57.035 56.287 0.078 0.000 0.935 201 K CB -0.633 31.918 32.500 0.084 0.000 0.715 201 K HN 0.263 nan 8.250 nan 0.000 0.439 202 I N 1.664 122.184 120.570 -0.083 0.000 2.091 202 I HA -0.291 3.890 4.170 0.018 0.000 0.239 202 I C 2.401 178.496 176.117 -0.037 0.000 1.061 202 I CA 1.477 62.716 61.300 -0.101 0.000 1.317 202 I CB -0.551 37.357 38.000 -0.153 0.000 1.031 202 I HN 0.173 nan 8.210 nan 0.000 0.401 203 E N 0.699 120.891 120.200 -0.013 0.000 2.086 203 E HA -0.305 4.056 4.350 0.018 0.000 0.200 203 E C 2.153 178.772 176.600 0.031 0.000 1.012 203 E CA 2.009 58.416 56.400 0.011 0.000 0.812 203 E CB -0.354 29.358 29.700 0.021 0.000 0.743 203 E HN 0.533 nan 8.360 nan 0.000 0.453 204 E N -0.156 120.083 120.200 0.065 0.000 2.038 204 E HA -0.217 4.144 4.350 0.018 0.000 0.195 204 E C 2.301 178.953 176.600 0.087 0.000 1.000 204 E CA 1.338 57.806 56.400 0.115 0.000 0.803 204 E CB -0.368 29.451 29.700 0.199 0.000 0.750 204 E HN 0.374 nan 8.360 nan 0.000 0.448 205 L N 0.720 121.934 121.223 -0.015 0.000 1.971 205 L HA -0.284 4.067 4.340 0.018 0.000 0.215 205 L C 2.809 179.606 176.870 -0.122 0.000 1.072 205 L CA 1.685 56.340 54.840 -0.309 0.000 0.758 205 L CB -0.403 41.397 42.059 -0.432 0.000 0.889 205 L HN 0.245 nan 8.230 nan 0.000 0.433 206 R N -0.452 120.006 120.500 -0.069 0.000 2.136 206 R HA -0.279 4.072 4.340 0.018 0.000 0.242 206 R C 2.098 178.404 176.300 0.010 0.000 1.131 206 R CA 2.214 58.295 56.100 -0.031 0.000 0.937 206 R CB -0.788 29.505 30.300 -0.013 0.000 0.863 206 R HN 0.606 nan 8.270 nan 0.000 0.435 207 Q N -0.777 119.047 119.800 0.041 0.000 2.119 207 Q HA -0.156 4.195 4.340 0.018 0.000 0.201 207 Q C 2.167 178.238 176.000 0.119 0.000 0.972 207 Q CA 1.054 56.895 55.803 0.062 0.000 0.847 207 Q CB -0.233 28.541 28.738 0.059 0.000 0.903 207 Q HN 0.584 nan 8.270 nan 0.000 0.433 208 H N 0.703 119.793 119.070 0.034 0.000 2.353 208 H HA -0.162 4.405 4.556 0.018 0.000 0.298 208 H C 1.949 177.410 175.328 0.221 0.000 1.103 208 H CA 1.238 57.352 56.048 0.109 0.000 1.293 208 H CB 0.080 29.881 29.762 0.065 0.000 1.372 208 H HN 0.203 nan 8.280 nan 0.000 0.501 209 L N 0.424 121.653 121.223 0.011 0.000 2.093 209 L HA -0.186 4.165 4.340 0.018 0.000 0.208 209 L C 2.574 179.495 176.870 0.085 0.000 1.085 209 L CA 0.300 55.127 54.840 -0.021 0.000 0.755 209 L CB -0.228 41.788 42.059 -0.072 0.000 0.904 209 L HN 0.357 nan 8.230 nan 0.000 0.435 210 L N -0.173 121.083 121.223 0.055 0.000 2.275 210 L HA -0.144 4.207 4.340 0.018 0.000 0.215 210 L C 2.502 179.375 176.870 0.005 0.000 1.119 210 L CA 1.312 56.176 54.840 0.040 0.000 0.790 210 L CB -1.109 40.966 42.059 0.025 0.000 0.919 210 L HN 0.353 nan 8.230 nan 0.000 0.443 211 R N -1.204 119.283 120.500 -0.022 0.000 2.328 211 R HA -0.182 4.169 4.340 0.018 0.000 0.207 211 R C 1.033 177.036 176.300 -0.495 0.000 1.056 211 R CA 0.842 56.812 56.100 -0.217 0.000 1.016 211 R CB 0.048 30.229 30.300 -0.198 0.000 0.872 211 R HN 0.356 nan 8.270 nan 0.000 0.471 212 W N -1.455 119.812 121.300 -0.055 0.000 2.714 212 W HA 0.311 4.982 4.660 0.018 0.000 0.353 212 W C 0.997 177.495 176.519 -0.035 0.000 0.999 212 W CA 0.312 57.621 57.345 -0.061 0.000 1.629 212 W CB 0.955 30.337 29.460 -0.130 0.000 1.106 212 W HN 0.184 nan 8.180 nan 0.000 0.545 213 G N 0.979 109.853 108.800 0.124 0.000 2.157 213 G HA2 -0.282 3.688 3.960 0.018 0.000 0.248 213 G HA3 -0.282 3.688 3.960 0.018 0.000 0.248 213 G C -0.134 174.827 174.900 0.102 0.000 0.979 213 G CA -0.288 44.870 45.100 0.097 0.000 0.650 213 G HN 0.135 nan 8.290 nan 0.000 0.529 214 L N 2.375 123.658 121.223 0.100 0.000 2.272 214 L HA 0.363 4.714 4.340 0.018 0.000 0.284 214 L C 0.565 177.465 176.870 0.050 0.000 1.045 214 L CA -0.511 54.377 54.840 0.081 0.000 0.842 214 L CB 1.115 43.212 42.059 0.062 0.000 1.224 214 L HN 0.074 nan 8.230 nan 0.000 0.430 215 T N 1.600 116.183 114.554 0.049 0.000 2.901 215 T HA 0.262 4.623 4.350 0.018 0.000 0.301 215 T C 0.336 175.044 174.700 0.014 0.000 1.012 215 T CA 0.163 62.281 62.100 0.029 0.000 1.135 215 T CB 1.171 70.056 68.868 0.029 0.000 0.936 215 T HN 0.638 nan 8.240 nan 0.000 0.539 216 T N 2.950 117.508 114.554 0.006 0.000 2.900 216 T HA 0.554 4.915 4.350 0.018 0.000 0.303 216 T C -2.922 171.781 174.700 0.006 0.000 1.142 216 T CA -2.038 60.059 62.100 -0.006 0.000 1.007 216 T CB 1.332 70.188 68.868 -0.021 0.000 1.156 216 T HN 0.197 nan 8.240 nan 0.000 0.490 217 P HA 0.250 nan 4.420 nan 0.000 0.269 217 P C -0.569 176.767 177.300 0.060 0.000 1.209 217 P CA -0.131 62.996 63.100 0.046 0.000 0.776 217 P CB 0.350 32.079 31.700 0.048 0.000 0.876 218 D N 1.640 122.103 120.400 0.105 0.000 2.315 218 D HA 0.097 4.748 4.640 0.018 0.000 0.275 218 D C 1.122 177.452 176.300 0.051 0.000 1.218 218 D CA -0.201 53.843 54.000 0.074 0.000 1.040 218 D CB 0.134 40.987 40.800 0.088 0.000 1.123 218 D HN 0.089 nan 8.370 nan 0.000 0.541 219 K N -0.557 119.855 120.400 0.021 0.000 2.243 219 K HA -0.030 4.301 4.320 0.018 0.000 0.201 219 K C 0.978 177.555 176.600 -0.038 0.000 1.051 219 K CA 0.587 56.879 56.287 0.008 0.000 0.970 219 K CB -0.016 32.490 32.500 0.010 0.000 0.755 219 K HN 0.579 nan 8.250 nan 0.000 0.465 220 K N -0.850 119.473 120.400 -0.130 0.000 2.570 220 K HA 0.085 4.416 4.320 0.018 0.000 0.210 220 K C 0.065 176.283 176.600 -0.636 0.000 1.048 220 K CA 0.080 56.187 56.287 -0.301 0.000 1.167 220 K CB 0.242 32.551 32.500 -0.319 0.000 0.892 220 K HN -0.025 nan 8.250 nan 0.000 0.480 221 H N -0.465 118.623 119.070 0.029 0.000 3.943 221 H HA 0.137 4.704 4.556 0.018 0.000 0.265 221 H C -0.390 174.955 175.328 0.029 0.000 1.133 221 H CA -0.307 55.756 56.048 0.025 0.000 1.188 221 H CB 0.533 30.304 29.762 0.016 0.000 1.486 221 H HN 0.257 nan 8.280 nan 0.000 0.795 222 Q N 1.993 121.859 119.800 0.110 0.000 2.340 222 Q HA 0.157 4.508 4.340 0.018 0.000 0.249 222 Q C 0.084 176.154 176.000 0.117 0.000 0.957 222 Q CA -0.291 55.566 55.803 0.091 0.000 0.882 222 Q CB 1.197 29.980 28.738 0.075 0.000 1.235 222 Q HN -0.037 nan 8.270 nan 0.000 0.439 223 K N 1.805 122.291 120.400 0.142 0.000 2.168 223 K HA 0.263 4.594 4.320 0.018 0.000 0.258 223 K C -0.440 176.365 176.600 0.341 0.000 1.010 223 K CA -0.289 56.129 56.287 0.219 0.000 0.929 223 K CB 0.605 33.245 32.500 0.233 0.000 0.998 223 K HN 0.459 nan 8.250 nan 0.000 0.479 224 E N 1.134 121.476 120.200 0.236 0.000 2.212 224 E HA 0.387 4.747 4.350 0.018 0.000 0.270 224 E C -2.460 173.964 176.600 -0.294 0.000 0.956 224 E CA -2.205 54.236 56.400 0.070 0.000 0.825 224 E CB 1.198 30.915 29.700 0.028 0.000 1.167 224 E HN 0.213 nan 8.360 nan 0.000 0.400 225 P HA 0.129 nan 4.420 nan 0.000 0.272 225 P C -2.398 174.691 177.300 -0.352 0.000 1.230 225 P CA -0.814 61.711 63.100 -0.959 0.000 0.788 225 P CB 0.047 31.400 31.700 -0.579 0.000 0.949 226 P HA 0.218 nan 4.420 nan 0.000 0.274 226 P C -1.150 175.918 177.300 -0.387 0.000 1.246 226 P CA 0.134 62.917 63.100 -0.529 0.000 0.795 226 P CB 0.472 31.693 31.700 -0.798 0.000 1.006 227 F N -0.519 119.467 119.950 0.059 0.000 2.469 227 F HA 0.379 4.917 4.527 0.018 0.000 0.332 227 F C 0.653 176.579 175.800 0.210 0.000 1.103 227 F CA -1.036 57.069 58.000 0.175 0.000 0.979 227 F CB 1.038 40.211 39.000 0.288 0.000 1.137 227 F HN 0.031 nan 8.300 nan 0.000 0.463 228 L N 3.036 124.525 121.223 0.442 0.000 2.360 228 L HA 0.137 4.488 4.340 0.018 0.000 0.276 228 L C -0.702 176.467 176.870 0.499 0.000 1.121 228 L CA 0.011 55.069 54.840 0.364 0.000 0.845 228 L CB 0.708 42.913 42.059 0.243 0.000 1.143 228 L HN 0.639 nan 8.230 nan 0.000 0.452 229 W N 7.258 128.641 121.300 0.139 0.000 2.687 229 W HA 0.238 4.908 4.660 0.017 0.000 0.328 229 W C 0.026 176.616 176.519 0.119 0.000 1.012 229 W CA -1.160 56.221 57.345 0.061 0.000 1.262 229 W CB 1.552 30.990 29.460 -0.037 0.000 1.331 229 W HN 0.662 nan 8.180 nan 0.000 0.433 230 M N 4.190 123.480 119.600 -0.516 0.000 2.076 230 M HA -0.225 4.266 4.480 0.018 0.000 0.189 230 M C 0.673 177.025 176.300 0.087 0.000 0.418 230 M CA 2.061 57.168 55.300 -0.322 0.000 0.384 230 M CB -2.028 30.284 32.600 -0.481 0.000 0.983 230 M HN 0.849 nan 8.290 nan 0.000 0.940 231 G N -1.786 107.039 108.800 0.042 0.000 2.254 231 G HA2 -0.258 3.712 3.960 0.018 0.000 0.225 231 G HA3 -0.258 3.712 3.960 0.018 0.000 0.225 231 G C -0.145 174.796 174.900 0.069 0.000 1.003 231 G CA 0.151 45.244 45.100 -0.012 0.000 0.622 231 G HN 0.770 nan 8.290 nan 0.000 0.507 232 Y N 0.563 120.989 120.300 0.210 0.000 2.545 232 Y HA 0.719 5.279 4.550 0.017 0.000 0.324 232 Y C 0.749 176.800 175.900 0.253 0.000 1.220 232 Y CA -1.051 57.208 58.100 0.265 0.000 1.290 232 Y CB 0.849 39.433 38.460 0.208 0.000 1.355 232 Y HN 0.072 nan 8.280 nan 0.000 0.516 233 E N 1.365 121.840 120.200 0.459 0.000 2.145 233 E HA 0.377 4.738 4.350 0.018 0.000 0.262 233 E C -1.523 175.227 176.600 0.249 0.000 0.883 233 E CA -0.354 56.201 56.400 0.260 0.000 0.748 233 E CB 0.823 30.632 29.700 0.183 0.000 1.140 233 E HN 0.426 nan 8.360 nan 0.000 0.417 234 L N 5.132 126.462 121.223 0.179 0.000 2.259 234 L HA 0.325 4.676 4.340 0.018 0.000 0.288 234 L C 0.042 176.938 176.870 0.044 0.000 1.051 234 L CA -0.538 54.439 54.840 0.229 0.000 0.824 234 L CB 0.264 42.472 42.059 0.249 0.000 1.206 234 L HN 0.415 nan 8.230 nan 0.000 0.429 235 H N 4.595 123.842 119.070 0.296 0.000 2.472 235 H HA 0.214 4.781 4.556 0.018 0.000 0.335 235 H C -1.599 173.905 175.328 0.294 0.000 1.136 235 H CA -1.932 54.222 56.048 0.177 0.000 1.264 235 H CB 1.814 31.645 29.762 0.115 0.000 1.486 235 H HN 0.372 nan 8.280 nan 0.000 0.517 236 P HA -0.111 nan 4.420 nan 0.000 0.236 236 P C 0.278 177.778 177.300 0.334 0.000 1.172 236 P CA 1.213 64.463 63.100 0.251 0.000 0.759 236 P CB 0.259 32.038 31.700 0.131 0.000 0.843 237 D N -2.191 118.454 120.400 0.409 0.000 2.449 237 D HA 0.045 4.696 4.640 0.018 0.000 0.255 237 D C 0.706 177.116 176.300 0.182 0.000 1.121 237 D CA -0.004 54.195 54.000 0.331 0.000 0.830 237 D CB 0.264 41.142 40.800 0.129 0.000 1.280 237 D HN -0.025 nan 8.370 nan 0.000 0.522 238 K N 0.084 120.554 120.400 0.116 0.000 2.571 238 K HA 0.337 4.668 4.320 0.018 0.000 0.289 238 K C -1.693 174.928 176.600 0.036 0.000 1.028 238 K CA -0.720 55.372 56.287 -0.326 0.000 0.895 238 K CB 1.037 33.362 32.500 -0.290 0.000 1.534 238 K HN 0.207 nan 8.250 nan 0.000 0.421 239 W N 0.250 121.504 121.300 -0.076 0.000 3.033 239 W HA 0.592 5.262 4.660 0.016 0.000 0.336 239 W C -1.402 175.267 176.519 0.251 0.000 1.173 239 W CA -0.959 56.493 57.345 0.177 0.000 1.185 239 W CB 0.757 30.317 29.460 0.167 0.000 1.425 239 W HN 0.640 nan 8.180 nan 0.000 0.536 240 T N -0.996 113.872 114.554 0.523 0.000 2.893 240 T HA 0.487 4.848 4.350 0.018 0.000 0.291 240 T C -0.887 174.079 174.700 0.443 0.000 1.028 240 T CA -0.739 61.567 62.100 0.343 0.000 0.995 240 T CB 2.186 71.225 68.868 0.285 0.000 1.051 240 T HN 0.343 nan 8.240 nan 0.000 0.470 241 V N 3.401 123.504 119.914 0.315 0.000 2.405 241 V HA 0.121 4.252 4.120 0.018 0.000 0.264 241 V C 0.961 177.186 176.094 0.217 0.000 1.048 241 V CA -0.366 62.088 62.300 0.257 0.000 0.966 241 V CB 0.155 32.076 31.823 0.163 0.000 1.015 241 V HN 0.890 nan 8.190 nan 0.000 0.477 242 Q N 6.820 126.731 119.800 0.185 0.000 2.431 242 Q HA -0.043 4.308 4.340 0.018 0.000 0.349 242 Q C -1.946 174.131 176.000 0.128 0.000 1.119 242 Q CA -0.531 55.348 55.803 0.127 0.000 1.065 242 Q CB 0.207 28.975 28.738 0.050 0.000 1.149 242 Q HN 0.532 nan 8.270 nan 0.000 0.403 243 P HA 0.035 nan 4.420 nan 0.000 0.268 243 P C -0.729 176.592 177.300 0.035 0.000 1.204 243 P CA 0.544 63.689 63.100 0.075 0.000 0.768 243 P CB 0.489 32.218 31.700 0.047 0.000 0.842 244 I N 3.408 123.986 120.570 0.012 0.000 2.354 244 I HA 0.162 4.343 4.170 0.018 0.000 0.286 244 I C 0.510 176.602 176.117 -0.042 0.000 1.007 244 I CA -1.039 60.247 61.300 -0.022 0.000 1.167 244 I CB 1.520 39.515 38.000 -0.007 0.000 1.320 244 I HN 0.124 nan 8.210 nan 0.000 0.458 245 V N 5.622 125.519 119.914 -0.029 0.000 2.465 245 V HA 0.561 4.692 4.120 0.018 0.000 0.279 245 V C -0.274 175.818 176.094 -0.003 0.000 1.045 245 V CA -0.618 61.671 62.300 -0.018 0.000 0.938 245 V CB 1.302 33.117 31.823 -0.014 0.000 0.986 245 V HN 0.492 nan 8.190 nan 0.000 0.467 246 L N 6.561 127.793 121.223 0.015 0.000 2.305 246 L HA 0.551 4.902 4.340 0.018 0.000 0.284 246 L C -1.930 174.991 176.870 0.086 0.000 1.013 246 L CA -1.706 53.171 54.840 0.062 0.000 0.819 246 L CB 2.054 44.152 42.059 0.065 0.000 1.227 246 L HN 0.553 nan 8.230 nan 0.000 0.417 247 P HA 0.060 nan 4.420 nan 0.000 0.269 247 P C -0.917 176.447 177.300 0.106 0.000 1.215 247 P CA -0.262 62.858 63.100 0.034 0.000 0.780 247 P CB 1.261 32.917 31.700 -0.072 0.000 0.898 248 E N 1.789 122.008 120.200 0.031 0.000 2.149 248 E HA 0.343 4.703 4.350 0.018 0.000 0.255 248 E C -1.045 175.528 176.600 -0.045 0.000 0.888 248 E CA -0.568 55.890 56.400 0.097 0.000 0.742 248 E CB 0.478 30.228 29.700 0.082 0.000 1.164 248 E HN 0.182 nan 8.360 nan 0.000 0.422 249 K N 2.377 122.675 120.400 -0.169 0.000 2.352 249 K HA 0.487 4.818 4.320 0.018 0.000 0.240 249 K C -0.313 176.194 176.600 -0.154 0.000 1.017 249 K CA -0.754 55.321 56.287 -0.352 0.000 0.851 249 K CB 1.093 33.111 32.500 -0.803 0.000 1.261 249 K HN 0.166 nan 8.250 nan 0.000 0.451 250 D N -0.650 119.666 120.400 -0.139 0.000 2.407 250 D HA 0.032 4.683 4.640 0.018 0.000 0.208 250 D C -0.477 175.814 176.300 -0.014 0.000 1.083 250 D CA 0.498 54.497 54.000 -0.002 0.000 0.844 250 D CB 0.765 41.562 40.800 -0.006 0.000 0.967 250 D HN 0.250 nan 8.370 nan 0.000 0.506 251 S N 0.149 115.745 115.700 -0.173 0.000 2.667 251 S HA 0.376 4.857 4.470 0.018 0.000 0.304 251 S C -1.504 172.949 174.600 -0.246 0.000 1.135 251 S CA -0.659 57.464 58.200 -0.128 0.000 1.125 251 S CB -0.056 63.068 63.200 -0.126 0.000 0.996 251 S HN 0.048 nan 8.310 nan 0.000 0.474 252 W N 4.313 125.608 121.300 -0.008 0.000 2.363 252 W HA 0.310 4.982 4.660 0.020 0.000 0.314 252 W C 0.962 177.477 176.519 -0.007 0.000 0.994 252 W CA -0.716 56.624 57.345 -0.008 0.000 1.449 252 W CB 1.120 30.576 29.460 -0.008 0.000 1.248 252 W HN 0.676 nan 8.180 nan 0.000 0.409 253 T N -1.942 112.723 114.554 0.184 0.000 2.754 253 T HA 0.114 4.475 4.350 0.018 0.000 0.286 253 T C 1.130 175.916 174.700 0.143 0.000 0.997 253 T CA -0.595 61.579 62.100 0.123 0.000 0.982 253 T CB 1.124 70.028 68.868 0.060 0.000 1.027 253 T HN 0.127 nan 8.240 nan 0.000 0.529 254 V N 1.692 121.660 119.914 0.090 0.000 2.287 254 V HA -0.224 3.907 4.120 0.018 0.000 0.248 254 V C 2.826 178.969 176.094 0.081 0.000 1.053 254 V CA 2.409 64.752 62.300 0.072 0.000 1.027 254 V CB -1.392 30.458 31.823 0.045 0.000 0.646 254 V HN 0.936 nan 8.190 nan 0.000 0.447 255 N N -0.095 118.647 118.700 0.070 0.000 2.037 255 N HA -0.252 4.499 4.740 0.018 0.000 0.196 255 N C 1.590 177.158 175.510 0.097 0.000 1.034 255 N CA 1.773 54.860 53.050 0.063 0.000 0.861 255 N CB -0.189 38.323 38.487 0.041 0.000 1.039 255 N HN 0.518 nan 8.380 nan 0.000 0.427 256 D N 0.716 121.200 120.400 0.140 0.000 2.133 256 D HA -0.167 4.484 4.640 0.018 0.000 0.195 256 D C 1.988 178.491 176.300 0.338 0.000 0.997 256 D CA 0.993 55.136 54.000 0.238 0.000 0.840 256 D CB -0.302 40.671 40.800 0.289 0.000 0.947 256 D HN 0.430 nan 8.370 nan 0.000 0.452 257 I N 0.944 121.672 120.570 0.263 0.000 2.202 257 I HA -0.268 3.913 4.170 0.018 0.000 0.242 257 I C 2.592 178.741 176.117 0.053 0.000 1.091 257 I CA 0.981 62.340 61.300 0.099 0.000 1.368 257 I CB -0.359 37.657 38.000 0.028 0.000 1.058 257 I HN -0.016 nan 8.210 nan 0.000 0.410 258 Q N 0.932 120.768 119.800 0.059 0.000 2.002 258 Q HA -0.219 4.132 4.340 0.018 0.000 0.204 258 Q C 2.216 178.244 176.000 0.046 0.000 0.988 258 Q CA 1.315 57.142 55.803 0.041 0.000 0.843 258 Q CB -0.236 28.526 28.738 0.039 0.000 0.908 258 Q HN 0.334 nan 8.270 nan 0.000 0.420 259 K N 0.782 121.218 120.400 0.060 0.000 2.152 259 K HA -0.146 4.184 4.320 0.018 0.000 0.206 259 K C 1.981 178.616 176.600 0.059 0.000 1.048 259 K CA 0.706 57.024 56.287 0.052 0.000 0.933 259 K CB -0.606 31.925 32.500 0.051 0.000 0.721 259 K HN 0.141 nan 8.250 nan 0.000 0.447 260 L N 0.706 121.980 121.223 0.084 0.000 2.005 260 L HA -0.116 4.235 4.340 0.018 0.000 0.207 260 L C 2.099 178.990 176.870 0.035 0.000 1.072 260 L CA 1.354 56.237 54.840 0.073 0.000 0.744 260 L CB -0.655 41.443 42.059 0.065 0.000 0.895 260 L HN -0.112 nan 8.230 nan 0.000 0.433 261 V N 0.467 120.393 119.914 0.019 0.000 2.231 261 V HA -0.303 3.828 4.120 0.018 0.000 0.248 261 V C 2.667 178.789 176.094 0.047 0.000 1.054 261 V CA 2.051 64.362 62.300 0.018 0.000 1.015 261 V CB -1.869 29.960 31.823 0.010 0.000 0.638 261 V HN 0.648 nan 8.190 nan 0.000 0.444 262 G N -0.536 108.293 108.800 0.049 0.000 2.556 262 G HA2 -0.353 3.617 3.960 0.018 0.000 0.220 262 G HA3 -0.353 3.617 3.960 0.018 0.000 0.220 262 G C 1.673 176.626 174.900 0.090 0.000 1.156 262 G CA 1.452 46.591 45.100 0.064 0.000 0.766 262 G HN 0.496 nan 8.290 nan 0.000 0.583 263 K N -0.577 119.862 120.400 0.064 0.000 2.025 263 K HA 0.050 4.381 4.320 0.018 0.000 0.207 263 K C 2.524 179.212 176.600 0.148 0.000 1.049 263 K CA 0.767 57.097 56.287 0.071 0.000 0.933 263 K CB -0.270 32.245 32.500 0.025 0.000 0.714 263 K HN 0.140 nan 8.250 nan 0.000 0.438 264 L N 1.814 123.096 121.223 0.099 0.000 2.079 264 L HA -0.205 4.146 4.340 0.018 0.000 0.210 264 L C 1.993 178.939 176.870 0.126 0.000 1.081 264 L CA 1.533 56.429 54.840 0.094 0.000 0.752 264 L CB -1.422 40.659 42.059 0.036 0.000 0.896 264 L HN 0.306 nan 8.230 nan 0.000 0.433 265 N N -0.883 117.891 118.700 0.124 0.000 2.104 265 N HA -0.256 4.495 4.740 0.018 0.000 0.190 265 N C 1.777 177.378 175.510 0.152 0.000 1.024 265 N CA 1.469 54.588 53.050 0.115 0.000 0.853 265 N CB -0.233 38.319 38.487 0.107 0.000 1.008 265 N HN 0.458 nan 8.380 nan 0.000 0.424 266 W N 1.797 123.109 121.300 0.020 0.000 2.355 266 W HA -0.064 4.608 4.660 0.020 0.000 0.309 266 W C 2.368 178.909 176.519 0.037 0.000 1.206 266 W CA 2.167 59.524 57.345 0.021 0.000 1.284 266 W CB -0.447 29.018 29.460 0.009 0.000 1.145 266 W HN 0.050 nan 8.180 nan 0.000 0.502 267 A N -0.378 122.656 122.820 0.356 0.000 2.070 267 A HA -0.166 4.165 4.320 0.018 0.000 0.220 267 A C 1.943 179.589 177.584 0.103 0.000 1.159 267 A CA 1.892 54.096 52.037 0.278 0.000 0.656 267 A CB -1.121 18.080 19.000 0.335 0.000 0.800 267 A HN 0.252 nan 8.150 nan 0.000 0.453 268 S N -0.005 115.720 115.700 0.041 0.000 2.420 268 S HA -0.214 4.267 4.470 0.018 0.000 0.237 268 S C 2.077 176.627 174.600 -0.082 0.000 1.023 268 S CA 1.555 59.755 58.200 -0.001 0.000 0.991 268 S CB -0.254 62.944 63.200 -0.003 0.000 0.792 268 S HN 0.709 nan 8.310 nan 0.000 0.488 269 Q N 0.697 120.383 119.800 -0.189 0.000 1.984 269 Q HA 0.087 4.438 4.340 0.018 0.000 0.196 269 Q C 2.348 178.184 176.000 -0.275 0.000 0.975 269 Q CA 0.986 56.620 55.803 -0.282 0.000 0.827 269 Q CB -0.617 27.894 28.738 -0.379 0.000 0.894 269 Q HN 0.521 nan 8.270 nan 0.000 0.438 270 I N -0.248 120.124 120.570 -0.330 0.000 2.179 270 I HA -0.219 3.962 4.170 0.018 0.000 0.242 270 I C 0.515 176.399 176.117 -0.388 0.000 1.088 270 I CA 1.001 62.082 61.300 -0.365 0.000 1.357 270 I CB -0.272 37.421 38.000 -0.510 0.000 1.051 270 I HN 0.031 nan 8.210 nan 0.000 0.409 271 Y N 1.182 121.430 120.300 -0.087 0.000 2.323 271 Y HA 0.343 4.903 4.550 0.016 0.000 0.331 271 Y C -2.276 173.592 175.900 -0.053 0.000 1.092 271 Y CA -2.907 55.164 58.100 -0.049 0.000 1.150 271 Y CB 0.218 38.666 38.460 -0.021 0.000 1.200 271 Y HN -0.135 nan 8.280 nan 0.000 0.472 272 P HA 0.301 nan 4.420 nan 0.000 0.292 272 P C 0.364 177.694 177.300 0.050 0.000 1.287 272 P CA 0.087 63.213 63.100 0.043 0.000 0.800 272 P CB 1.382 33.090 31.700 0.015 0.000 0.945 273 G N 2.656 111.470 108.800 0.023 0.000 2.157 273 G HA2 -0.186 3.785 3.960 0.018 0.000 0.248 273 G HA3 -0.186 3.785 3.960 0.018 0.000 0.248 273 G C 0.183 175.087 174.900 0.008 0.000 0.979 273 G CA -0.581 44.526 45.100 0.011 0.000 0.650 273 G HN 0.416 nan 8.290 nan 0.000 0.529 274 I N 0.133 120.714 120.570 0.018 0.000 2.634 274 I HA 0.466 4.646 4.170 0.018 0.000 0.284 274 I C 0.605 176.720 176.117 -0.003 0.000 1.124 274 I CA 0.390 61.695 61.300 0.008 0.000 1.417 274 I CB 1.183 39.200 38.000 0.028 0.000 1.396 274 I HN 0.052 nan 8.210 nan 0.000 0.571 275 K N 3.079 123.470 120.400 -0.014 0.000 2.469 275 K HA 0.536 4.866 4.320 0.018 0.000 0.254 275 K C 0.062 176.646 176.600 -0.027 0.000 0.939 275 K CA -0.496 55.779 56.287 -0.020 0.000 0.812 275 K CB 2.421 34.906 32.500 -0.026 0.000 1.301 275 K HN 0.357 nan 8.250 nan 0.000 0.433 276 V N -1.159 118.739 119.914 -0.025 0.000 3.392 276 V HA 0.285 4.416 4.120 0.018 0.000 0.294 276 V C 1.532 177.604 176.094 -0.036 0.000 1.561 276 V CA -0.104 62.177 62.300 -0.033 0.000 1.056 276 V CB 0.415 32.227 31.823 -0.018 0.000 0.882 276 V HN 0.704 nan 8.190 nan 0.000 0.440 277 R N 0.741 121.222 120.500 -0.032 0.000 2.096 277 R HA -0.168 4.183 4.340 0.018 0.000 0.240 277 R C 2.225 178.502 176.300 -0.039 0.000 1.139 277 R CA 2.565 58.646 56.100 -0.031 0.000 0.952 277 R CB -0.078 30.205 30.300 -0.029 0.000 0.854 277 R HN 0.570 nan 8.270 nan 0.000 0.436 278 Q N -0.223 119.548 119.800 -0.048 0.000 2.311 278 Q HA 0.011 4.362 4.340 0.018 0.000 0.203 278 Q C 0.620 176.574 176.000 -0.077 0.000 0.954 278 Q CA 0.356 56.124 55.803 -0.057 0.000 0.885 278 Q CB 0.145 28.847 28.738 -0.059 0.000 0.963 278 Q HN 0.236 nan 8.270 nan 0.000 0.471 282 L N 2.309 123.506 121.223 -0.043 0.000 2.450 282 L HA -0.131 4.220 4.340 0.018 0.000 0.225 282 L C 1.671 178.529 176.870 -0.019 0.000 1.145 282 L CA 1.340 56.157 54.840 -0.038 0.000 0.801 282 L CB -0.390 41.630 42.059 -0.065 0.000 0.924 282 L HN 0.263 nan 8.230 nan 0.000 0.447 283 L N -1.222 119.992 121.223 -0.015 0.000 2.477 283 L HA 0.078 4.428 4.340 0.018 0.000 0.220 283 L C 1.077 177.946 176.870 -0.001 0.000 1.106 283 L CA 0.350 55.189 54.840 -0.003 0.000 0.851 283 L CB -0.787 41.272 42.059 -0.000 0.000 0.994 283 L HN 0.197 nan 8.230 nan 0.000 0.462 284 R N 0.641 121.138 120.500 -0.005 0.000 2.486 284 R HA 0.058 4.408 4.340 0.018 0.000 0.304 284 R C 1.334 177.634 176.300 0.000 0.000 0.913 284 R CA 0.843 56.941 56.100 -0.004 0.000 1.124 284 R CB -0.310 29.985 30.300 -0.007 0.000 0.891 284 R HN 0.414 nan 8.270 nan 0.000 0.410 285 G N 2.420 111.221 108.800 0.002 0.000 2.186 285 G HA2 -0.368 3.603 3.960 0.018 0.000 0.266 285 G HA3 -0.368 3.603 3.960 0.018 0.000 0.266 285 G C 0.347 175.251 174.900 0.007 0.000 0.982 285 G CA 0.747 45.849 45.100 0.004 0.000 0.670 285 G HN 0.769 nan 8.290 nan 0.000 0.533 286 T N -1.154 113.404 114.554 0.008 0.000 2.933 286 T HA 0.366 4.727 4.350 0.018 0.000 0.306 286 T C 1.406 176.113 174.700 0.012 0.000 1.045 286 T CA 0.760 62.867 62.100 0.012 0.000 1.143 286 T CB 1.261 70.138 68.868 0.015 0.000 1.003 286 T HN 0.804 nan 8.240 nan 0.000 0.540 287 K N 1.172 121.579 120.400 0.013 0.000 2.356 287 K HA 0.537 4.867 4.320 0.018 0.000 0.195 287 K C 0.510 177.117 176.600 0.013 0.000 1.037 287 K CA -0.085 56.209 56.287 0.012 0.000 1.014 287 K CB 0.487 32.993 32.500 0.011 0.000 0.815 287 K HN 0.760 nan 8.250 nan 0.000 0.507 288 A N 0.583 123.413 122.820 0.015 0.000 2.605 288 A HA 0.353 4.683 4.320 0.018 0.000 0.294 288 A C 0.087 177.683 177.584 0.020 0.000 1.062 288 A CA -0.818 51.228 52.037 0.016 0.000 0.682 288 A CB 0.803 19.812 19.000 0.014 0.000 1.278 288 A HN -0.015 nan 8.150 nan 0.000 0.410 289 L N 0.992 122.227 121.223 0.019 0.000 2.046 289 L HA -0.090 4.261 4.340 0.018 0.000 0.208 289 L C 2.739 179.624 176.870 0.025 0.000 1.077 289 L CA 2.923 57.777 54.840 0.023 0.000 0.747 289 L CB -1.899 40.171 42.059 0.019 0.000 0.896 289 L HN 1.039 nan 8.230 nan 0.000 0.432 290 T N -2.844 111.721 114.554 0.018 0.000 3.163 290 T HA -0.090 4.271 4.350 0.018 0.000 0.260 290 T C 0.797 175.509 174.700 0.020 0.000 1.156 290 T CA -0.098 62.011 62.100 0.015 0.000 1.072 290 T CB -0.289 68.585 68.868 0.009 0.000 0.937 290 T HN 0.372 nan 8.240 nan 0.000 0.528 291 E N 0.801 121.016 120.200 0.025 0.000 2.390 291 E HA 0.306 4.667 4.350 0.018 0.000 0.261 291 E C -1.119 175.507 176.600 0.042 0.000 1.076 291 E CA -0.544 55.873 56.400 0.028 0.000 0.905 291 E CB 0.846 30.562 29.700 0.026 0.000 0.984 291 E HN 0.100 nan 8.360 nan 0.000 0.427 292 V N 5.252 125.192 119.914 0.043 0.000 2.384 292 V HA 0.299 4.430 4.120 0.018 0.000 0.287 292 V C -0.564 175.569 176.094 0.065 0.000 1.020 292 V CA -0.656 61.682 62.300 0.063 0.000 0.850 292 V CB 1.166 33.020 31.823 0.053 0.000 0.987 292 V HN 0.509 nan 8.190 nan 0.000 0.436 293 I N 7.952 128.575 120.570 0.088 0.000 2.389 293 I HA 0.440 4.621 4.170 0.018 0.000 0.288 293 I C -2.165 173.999 176.117 0.078 0.000 0.999 293 I CA -2.259 59.080 61.300 0.064 0.000 1.129 293 I CB 1.921 39.945 38.000 0.041 0.000 1.288 293 I HN 0.429 nan 8.210 nan 0.000 0.444 294 P HA 0.179 nan 4.420 nan 0.000 0.276 294 P C -0.624 176.679 177.300 0.006 0.000 1.243 294 P CA -0.275 62.857 63.100 0.054 0.000 0.768 294 P CB 0.577 32.300 31.700 0.038 0.000 0.856 295 L N 3.311 124.521 121.223 -0.021 0.000 2.462 295 L HA 0.099 4.450 4.340 0.018 0.000 0.272 295 L C 1.914 178.745 176.870 -0.064 0.000 1.166 295 L CA -0.238 54.537 54.840 -0.108 0.000 0.880 295 L CB -0.218 41.710 42.059 -0.219 0.000 1.142 295 L HN 0.478 nan 8.230 nan 0.000 0.473 296 T N -1.099 113.415 114.554 -0.067 0.000 2.619 296 T HA -0.053 4.308 4.350 0.018 0.000 0.330 296 T C 0.991 175.664 174.700 -0.046 0.000 1.037 296 T CA 0.017 62.090 62.100 -0.045 0.000 1.005 296 T CB 0.960 69.802 68.868 -0.044 0.000 1.084 296 T HN 0.769 nan 8.240 nan 0.000 0.521 297 E N -0.024 120.156 120.200 -0.033 0.000 2.046 297 E HA -0.127 4.234 4.350 0.018 0.000 0.190 297 E C 2.052 178.630 176.600 -0.038 0.000 0.982 297 E CA 1.021 57.404 56.400 -0.029 0.000 0.800 297 E CB -0.099 29.589 29.700 -0.020 0.000 0.756 297 E HN 0.779 nan 8.360 nan 0.000 0.449 298 E N 0.735 120.912 120.200 -0.040 0.000 2.110 298 E HA -0.172 4.189 4.350 0.018 0.000 0.193 298 E C 1.750 178.314 176.600 -0.060 0.000 0.988 298 E CA 1.184 57.558 56.400 -0.043 0.000 0.804 298 E CB -0.293 29.383 29.700 -0.039 0.000 0.745 298 E HN 0.347 nan 8.360 nan 0.000 0.458 299 A N 1.038 123.812 122.820 -0.077 0.000 1.845 299 A HA -0.227 4.104 4.320 0.018 0.000 0.215 299 A C 2.162 179.673 177.584 -0.122 0.000 1.195 299 A CA 1.686 53.654 52.037 -0.115 0.000 0.616 299 A CB -0.637 18.276 19.000 -0.145 0.000 0.832 299 A HN 0.188 nan 8.150 nan 0.000 0.443 300 E N -0.707 119.431 120.200 -0.102 0.000 2.333 300 E HA -0.164 4.196 4.350 0.018 0.000 0.200 300 E C 1.573 178.139 176.600 -0.056 0.000 1.010 300 E CA 1.035 57.389 56.400 -0.078 0.000 0.841 300 E CB -0.244 29.431 29.700 -0.041 0.000 0.757 300 E HN 0.535 nan 8.360 nan 0.000 0.508 301 L N 0.619 121.809 121.223 -0.056 0.000 2.116 301 L HA 0.002 4.353 4.340 0.018 0.000 0.200 301 L C 2.106 178.947 176.870 -0.047 0.000 1.084 301 L CA 2.092 56.906 54.840 -0.043 0.000 0.766 301 L CB -0.900 41.137 42.059 -0.036 0.000 0.930 301 L HN 0.237 nan 8.230 nan 0.000 0.453 302 E N -0.113 120.054 120.200 -0.055 0.000 2.118 302 E HA -0.293 4.068 4.350 0.018 0.000 0.195 302 E C 2.149 178.713 176.600 -0.061 0.000 0.992 302 E CA 1.719 58.087 56.400 -0.053 0.000 0.804 302 E CB -0.935 28.732 29.700 -0.055 0.000 0.741 302 E HN 0.409 nan 8.360 nan 0.000 0.458 303 L N 1.571 122.746 121.223 -0.081 0.000 2.043 303 L HA -0.149 4.202 4.340 0.018 0.000 0.212 303 L C 2.438 179.276 176.870 -0.052 0.000 1.075 303 L CA 2.284 57.072 54.840 -0.086 0.000 0.752 303 L CB -0.971 41.008 42.059 -0.133 0.000 0.891 303 L HN 0.251 nan 8.230 nan 0.000 0.432 304 A N -0.822 121.973 122.820 -0.042 0.000 1.873 304 A HA -0.184 4.146 4.320 0.018 0.000 0.215 304 A C 2.120 179.686 177.584 -0.031 0.000 1.186 304 A CA 1.524 53.545 52.037 -0.026 0.000 0.616 304 A CB -0.626 18.363 19.000 -0.019 0.000 0.823 304 A HN 0.607 nan 8.150 nan 0.000 0.442 305 E N 0.088 120.268 120.200 -0.034 0.000 2.153 305 E HA -0.179 4.181 4.350 0.018 0.000 0.194 305 E C 1.507 178.083 176.600 -0.040 0.000 0.988 305 E CA 1.066 57.446 56.400 -0.032 0.000 0.811 305 E CB -0.206 29.476 29.700 -0.030 0.000 0.746 305 E HN 0.524 nan 8.360 nan 0.000 0.466 306 N N 0.745 119.417 118.700 -0.047 0.000 2.270 306 N HA -0.064 4.687 4.740 0.018 0.000 0.181 306 N C 1.618 177.081 175.510 -0.079 0.000 1.016 306 N CA 0.707 53.720 53.050 -0.061 0.000 0.870 306 N CB -0.088 38.364 38.487 -0.058 0.000 0.979 306 N HN 0.131 nan 8.380 nan 0.000 0.431 307 R N 0.776 121.240 120.500 -0.059 0.000 2.081 307 R HA -0.017 4.334 4.340 0.018 0.000 0.235 307 R C 1.797 178.057 176.300 -0.067 0.000 1.131 307 R CA 0.797 56.862 56.100 -0.059 0.000 0.960 307 R CB -0.019 30.264 30.300 -0.029 0.000 0.856 307 R HN 0.177 nan 8.270 nan 0.000 0.436 308 E N 0.924 121.093 120.200 -0.051 0.000 2.058 308 E HA -0.187 4.174 4.350 0.018 0.000 0.194 308 E C 2.012 178.578 176.600 -0.057 0.000 0.997 308 E CA 1.287 57.661 56.400 -0.043 0.000 0.801 308 E CB -0.151 29.531 29.700 -0.030 0.000 0.746 308 E HN 0.340 nan 8.360 nan 0.000 0.450 309 I N 0.887 121.415 120.570 -0.070 0.000 2.208 309 I HA -0.280 3.901 4.170 0.018 0.000 0.245 309 I C 2.342 178.333 176.117 -0.211 0.000 1.097 309 I CA 0.871 62.123 61.300 -0.080 0.000 1.363 309 I CB -0.287 37.675 38.000 -0.063 0.000 1.051 309 I HN 0.067 nan 8.210 nan 0.000 0.413 310 L N 0.420 121.460 121.223 -0.305 0.000 2.465 310 L HA -0.132 4.219 4.340 0.018 0.000 0.224 310 L C 2.340 179.035 176.870 -0.292 0.000 1.145 310 L CA 0.946 55.487 54.840 -0.498 0.000 0.834 310 L CB -0.531 41.329 42.059 -0.332 0.000 0.944 310 L HN 0.264 nan 8.230 nan 0.000 0.451 311 K N 0.230 120.547 120.400 -0.139 0.000 2.062 311 K HA -0.094 4.237 4.320 0.018 0.000 0.205 311 K C 0.959 177.557 176.600 -0.005 0.000 1.051 311 K CA 0.157 56.411 56.287 -0.055 0.000 0.941 311 K CB -0.056 32.423 32.500 -0.034 0.000 0.719 311 K HN 0.227 nan 8.250 nan 0.000 0.440 312 E N 2.985 123.200 120.200 0.024 0.000 2.653 312 E HA -0.079 4.282 4.350 0.018 0.000 0.264 312 E C -2.317 174.385 176.600 0.169 0.000 0.949 312 E CA -0.931 55.528 56.400 0.098 0.000 0.953 312 E CB 0.422 30.218 29.700 0.161 0.000 0.925 312 E HN -0.015 nan 8.360 nan 0.000 0.475 313 P HA 0.165 nan 4.420 nan 0.000 0.292 313 P C -1.023 176.157 177.300 -0.200 0.000 1.283 313 P CA -0.517 62.532 63.100 -0.086 0.000 0.835 313 P CB 1.342 32.900 31.700 -0.238 0.000 1.017 314 V N 4.547 124.331 119.914 -0.217 0.000 2.313 314 V HA 0.231 4.362 4.120 0.018 0.000 0.278 314 V C 0.396 176.291 176.094 -0.331 0.000 1.017 314 V CA -0.534 61.602 62.300 -0.274 0.000 0.823 314 V CB 0.115 31.742 31.823 -0.327 0.000 1.010 314 V HN 0.590 nan 8.190 nan 0.000 0.443 315 H N 2.670 121.582 119.070 -0.263 0.000 2.482 315 H HA 0.778 5.344 4.556 0.018 0.000 0.344 315 H C 0.388 175.220 175.328 -0.827 0.000 1.151 315 H CA -0.040 55.736 56.048 -0.453 0.000 1.300 315 H CB 2.301 31.882 29.762 -0.302 0.000 1.494 315 H HN 0.795 nan 8.280 nan 0.000 0.542 316 G N 0.641 108.646 108.800 -1.326 0.000 2.733 316 G HA2 0.475 4.445 3.960 0.018 0.000 0.297 316 G HA3 0.475 4.445 3.960 0.018 0.000 0.297 316 G C -1.049 173.136 174.900 -1.191 0.000 1.422 316 G CA -0.526 43.567 45.100 -1.678 0.000 0.942 316 G HN 0.455 nan 8.290 nan 0.000 0.510 317 V N 0.368 120.106 119.914 -0.293 0.000 3.096 317 V HA 0.598 4.729 4.120 0.018 0.000 0.319 317 V C -0.295 175.921 176.094 0.203 0.000 1.082 317 V CA -0.944 61.274 62.300 -0.136 0.000 1.022 317 V CB 1.230 33.046 31.823 -0.011 0.000 1.103 317 V HN 0.639 nan 8.190 nan 0.000 0.455 318 Y N -0.497 120.009 120.300 0.344 0.000 2.453 318 Y HA 0.406 4.967 4.550 0.019 0.000 0.344 318 Y C 0.015 176.118 175.900 0.339 0.000 1.323 318 Y CA -1.367 56.947 58.100 0.358 0.000 1.526 318 Y CB 0.366 38.986 38.460 0.267 0.000 1.603 318 Y HN 0.590 nan 8.280 nan 0.000 0.563 319 Y N 1.244 121.780 120.300 0.393 0.000 2.335 319 Y HA 0.215 4.775 4.550 0.018 0.000 0.331 319 Y C -0.503 175.486 175.900 0.147 0.000 1.094 319 Y CA -0.643 57.603 58.100 0.243 0.000 1.253 319 Y CB 0.633 39.284 38.460 0.318 0.000 1.203 319 Y HN 0.497 nan 8.280 nan 0.000 0.508 320 D N 8.609 128.917 120.400 -0.153 0.000 2.464 320 D HA 0.291 4.941 4.640 0.018 0.000 0.243 320 D C -2.185 173.760 176.300 -0.591 0.000 1.104 320 D CA -2.703 51.121 54.000 -0.293 0.000 0.883 320 D CB 1.796 42.535 40.800 -0.101 0.000 1.050 320 D HN 0.320 nan 8.370 nan 0.000 0.524 321 P HA -0.110 nan 4.420 nan 0.000 0.224 321 P C 0.507 177.644 177.300 -0.271 0.000 1.142 321 P CA 0.922 63.647 63.100 -0.624 0.000 0.778 321 P CB 0.131 31.598 31.700 -0.389 0.000 0.764 322 S N -2.029 113.545 115.700 -0.210 0.000 2.526 322 S HA 0.286 4.767 4.470 0.018 0.000 0.247 322 S C 0.194 174.736 174.600 -0.097 0.000 1.076 322 S CA -0.477 57.652 58.200 -0.119 0.000 1.105 322 S CB -0.554 62.591 63.200 -0.092 0.000 0.793 322 S HN 0.003 nan 8.310 nan 0.000 0.458 323 K N 0.459 120.796 120.400 -0.105 0.000 2.546 323 K HA 0.312 4.643 4.320 0.018 0.000 0.264 323 K C -1.709 174.845 176.600 -0.077 0.000 0.937 323 K CA -0.772 55.469 56.287 -0.077 0.000 0.833 323 K CB 1.257 33.719 32.500 -0.064 0.000 1.378 323 K HN 0.066 nan 8.250 nan 0.000 0.432 324 D N 1.747 122.094 120.400 -0.088 0.000 2.443 324 D HA 0.103 4.754 4.640 0.018 0.000 0.239 324 D C -0.497 175.686 176.300 -0.196 0.000 1.136 324 D CA 0.327 54.252 54.000 -0.125 0.000 0.879 324 D CB 0.880 41.605 40.800 -0.125 0.000 1.195 324 D HN 0.254 nan 8.370 nan 0.000 0.443 325 L N 3.859 124.920 121.223 -0.269 0.000 2.289 325 L HA 0.435 4.786 4.340 0.018 0.000 0.285 325 L C -0.296 176.284 176.870 -0.483 0.000 1.049 325 L CA -0.494 54.078 54.840 -0.447 0.000 0.804 325 L CB 0.871 42.592 42.059 -0.563 0.000 1.195 325 L HN 0.244 nan 8.230 nan 0.000 0.428 326 I N 3.857 124.059 120.570 -0.614 0.000 2.512 326 I HA 0.427 4.608 4.170 0.018 0.000 0.287 326 I C -0.424 175.266 176.117 -0.711 0.000 1.069 326 I CA -0.462 60.437 61.300 -0.669 0.000 1.056 326 I CB 2.084 39.651 38.000 -0.722 0.000 1.229 326 I HN 0.568 nan 8.210 nan 0.000 0.429 327 A N 5.685 128.132 122.820 -0.622 0.000 2.287 327 A HA 0.606 4.937 4.320 0.018 0.000 0.317 327 A C -0.590 176.951 177.584 -0.072 0.000 1.220 327 A CA -0.427 51.383 52.037 -0.378 0.000 0.835 327 A CB 0.989 19.660 19.000 -0.548 0.000 1.180 327 A HN 0.759 nan 8.150 nan 0.000 0.500 328 E N 2.568 122.827 120.200 0.098 0.000 2.183 328 E HA 0.668 5.029 4.350 0.018 0.000 0.271 328 E C -1.266 175.485 176.600 0.252 0.000 0.919 328 E CA -0.463 56.057 56.400 0.199 0.000 0.781 328 E CB 1.163 31.004 29.700 0.235 0.000 1.140 328 E HN 0.655 nan 8.360 nan 0.000 0.402 329 I N 2.714 123.422 120.570 0.230 0.000 2.646 329 I HA 0.303 4.484 4.170 0.018 0.000 0.299 329 I C -0.784 175.481 176.117 0.247 0.000 1.036 329 I CA -0.901 60.547 61.300 0.246 0.000 1.074 329 I CB 2.098 40.201 38.000 0.173 0.000 1.258 329 I HN 0.448 nan 8.210 nan 0.000 0.430 330 Q N 3.437 123.414 119.800 0.294 0.000 2.394 330 Q HA 0.382 4.733 4.340 0.018 0.000 0.273 330 Q C -0.865 175.302 176.000 0.278 0.000 1.089 330 Q CA -0.862 55.086 55.803 0.242 0.000 0.812 330 Q CB 2.513 31.337 28.738 0.145 0.000 1.353 330 Q HN 0.318 nan 8.270 nan 0.000 0.438 331 K N 1.858 122.331 120.400 0.122 0.000 2.231 331 K HA 0.094 4.425 4.320 0.018 0.000 0.275 331 K C -0.312 176.165 176.600 -0.206 0.000 1.105 331 K CA -0.003 56.142 56.287 -0.237 0.000 0.931 331 K CB 0.569 32.897 32.500 -0.286 0.000 1.296 331 K HN 0.610 nan 8.250 nan 0.000 0.446 332 Q N 3.388 123.065 119.800 -0.205 0.000 2.414 332 Q HA 0.133 4.484 4.340 0.018 0.000 0.286 332 Q C -0.397 175.505 176.000 -0.162 0.000 0.941 332 Q CA 0.137 55.863 55.803 -0.128 0.000 0.951 332 Q CB 0.008 28.707 28.738 -0.065 0.000 1.188 332 Q HN 0.981 nan 8.270 nan 0.000 0.418 333 G N 0.713 109.388 108.800 -0.209 0.000 2.381 333 G HA2 -0.191 3.780 3.960 0.018 0.000 0.672 333 G HA3 -0.191 3.780 3.960 0.018 0.000 0.672 333 G C -1.393 173.354 174.900 -0.256 0.000 1.324 333 G CA -0.902 44.096 45.100 -0.170 0.000 0.975 333 G HN 0.355 nan 8.290 nan 0.000 0.593 334 Q N 0.268 119.965 119.800 -0.171 0.000 2.289 334 Q HA 0.412 4.763 4.340 0.018 0.000 0.273 334 Q C 1.608 177.492 176.000 -0.194 0.000 1.029 334 Q CA 1.498 57.199 55.803 -0.169 0.000 0.896 334 Q CB 0.188 28.865 28.738 -0.101 0.000 1.182 334 Q HN 2.530 nan 8.270 nan 0.000 0.385 335 G N 3.192 111.858 108.800 -0.223 0.000 2.257 335 G HA2 -0.338 3.632 3.960 0.018 0.000 0.267 335 G HA3 -0.338 3.632 3.960 0.018 0.000 0.267 335 G C 0.041 174.812 174.900 -0.214 0.000 0.984 335 G CA 0.518 45.563 45.100 -0.092 0.000 0.626 335 G HN 0.628 nan 8.290 nan 0.000 0.540 336 Q N -0.473 119.067 119.800 -0.432 0.000 2.303 336 Q HA 0.530 4.881 4.340 0.018 0.000 0.257 336 Q C -0.901 174.766 176.000 -0.555 0.000 0.941 336 Q CA -0.597 55.017 55.803 -0.315 0.000 0.931 336 Q CB 0.711 29.346 28.738 -0.172 0.000 1.215 336 Q HN 0.439 nan 8.270 nan 0.000 0.437 337 W N 1.188 122.554 121.300 0.110 0.000 2.819 337 W HA 0.433 5.104 4.660 0.018 0.000 0.337 337 W C -0.240 176.352 176.519 0.122 0.000 1.077 337 W CA -0.718 56.704 57.345 0.128 0.000 1.226 337 W CB 1.656 31.225 29.460 0.182 0.000 1.419 337 W HN 0.423 nan 8.180 nan 0.000 0.502 338 T N -0.211 114.535 114.554 0.320 0.000 2.885 338 T HA 0.788 5.149 4.350 0.018 0.000 0.285 338 T C -1.245 173.617 174.700 0.270 0.000 1.019 338 T CA -0.731 61.476 62.100 0.179 0.000 1.010 338 T CB 1.579 70.493 68.868 0.077 0.000 1.022 338 T HN 0.488 nan 8.240 nan 0.000 0.466 339 Y N 0.195 120.522 120.300 0.045 0.000 2.534 339 Y HA 0.708 5.267 4.550 0.016 0.000 0.345 339 Y C -1.215 174.722 175.900 0.061 0.000 1.031 339 Y CA -1.250 56.894 58.100 0.073 0.000 1.022 339 Y CB 1.851 40.354 38.460 0.072 0.000 1.292 339 Y HN 0.814 nan 8.280 nan 0.000 0.459 340 Q N 4.385 124.316 119.800 0.218 0.000 2.331 340 Q HA 0.596 4.947 4.340 0.018 0.000 0.272 340 Q C -1.709 174.451 176.000 0.267 0.000 1.062 340 Q CA -0.797 55.109 55.803 0.173 0.000 0.806 340 Q CB 3.035 31.882 28.738 0.182 0.000 1.312 340 Q HN 0.942 nan 8.270 nan 0.000 0.431 341 I N 3.738 124.447 120.570 0.233 0.000 2.382 341 I HA 0.481 4.662 4.170 0.018 0.000 0.286 341 I C -1.019 175.148 176.117 0.084 0.000 1.002 341 I CA -1.022 60.316 61.300 0.062 0.000 1.135 341 I CB 0.905 38.974 38.000 0.115 0.000 1.288 341 I HN 0.691 nan 8.210 nan 0.000 0.448 342 Y N 3.320 123.590 120.300 -0.050 0.000 2.669 342 Y HA 0.545 5.105 4.550 0.016 0.000 0.335 342 Y C 0.031 175.865 175.900 -0.110 0.000 1.116 342 Y CA -0.910 57.164 58.100 -0.043 0.000 1.081 342 Y CB 1.173 39.625 38.460 -0.014 0.000 1.297 342 Y HN 0.409 nan 8.280 nan 0.000 0.484 343 Q N -0.311 119.574 119.800 0.142 0.000 2.369 343 Q HA 0.294 4.645 4.340 0.018 0.000 0.254 343 Q C -0.808 175.265 176.000 0.121 0.000 0.858 343 Q CA 0.226 56.048 55.803 0.032 0.000 0.961 343 Q CB 1.407 30.154 28.738 0.014 0.000 1.119 343 Q HN 0.707 nan 8.270 nan 0.000 0.538 344 E N 1.547 121.846 120.200 0.164 0.000 2.246 344 E HA 0.296 4.657 4.350 0.018 0.000 0.266 344 E C -2.713 173.791 176.600 -0.159 0.000 0.880 344 E CA -2.288 54.120 56.400 0.014 0.000 0.762 344 E CB 2.103 31.784 29.700 -0.032 0.000 1.180 344 E HN -0.148 nan 8.360 nan 0.000 0.416 345 P HA -0.177 nan 4.420 nan 0.000 0.255 345 P C -0.447 176.206 177.300 -1.078 0.000 1.132 345 P CA 1.320 63.736 63.100 -1.139 0.000 0.766 345 P CB -0.297 30.663 31.700 -1.234 0.000 0.715 346 F N 0.211 119.876 119.950 -0.475 0.000 2.571 346 F HA -0.290 4.246 4.527 0.016 0.000 0.515 346 F C 0.848 176.560 175.800 -0.147 0.000 0.532 346 F CA 0.448 58.289 58.000 -0.266 0.000 1.158 346 F CB -1.260 37.632 39.000 -0.180 0.000 1.848 346 F HN 0.295 nan 8.300 nan 0.000 0.266 347 K N 2.695 123.094 120.400 -0.002 0.000 2.142 347 K HA 0.178 4.509 4.320 0.018 0.000 0.250 347 K C -0.114 176.560 176.600 0.123 0.000 1.148 347 K CA -0.305 56.005 56.287 0.038 0.000 1.040 347 K CB 0.006 32.515 32.500 0.014 0.000 1.569 347 K HN 0.118 nan 8.250 nan 0.000 0.361 348 N N 2.368 121.159 118.700 0.152 0.000 2.492 348 N HA 0.021 4.772 4.740 0.018 0.000 0.260 348 N C 0.996 176.718 175.510 0.352 0.000 1.215 348 N CA 0.164 53.369 53.050 0.259 0.000 0.923 348 N CB 1.096 39.722 38.487 0.233 0.000 1.092 348 N HN 0.320 nan 8.380 nan 0.000 0.448 349 L N 0.720 122.164 121.223 0.369 0.000 2.200 349 L HA 0.184 4.535 4.340 0.018 0.000 0.200 349 L C 0.969 178.109 176.870 0.449 0.000 1.072 349 L CA 0.753 55.866 54.840 0.455 0.000 0.787 349 L CB 0.070 42.359 42.059 0.384 0.000 0.957 349 L HN 0.485 nan 8.230 nan 0.000 0.459 350 K N -0.140 120.473 120.400 0.355 0.000 2.532 350 K HA 0.409 4.739 4.320 0.018 0.000 0.265 350 K C -1.391 175.284 176.600 0.125 0.000 0.948 350 K CA -0.443 55.985 56.287 0.236 0.000 0.842 350 K CB 2.349 34.981 32.500 0.220 0.000 1.392 350 K HN 0.019 nan 8.250 nan 0.000 0.436 351 T N -0.952 113.565 114.554 -0.061 0.000 2.900 351 T HA 0.856 5.217 4.350 0.018 0.000 0.303 351 T C -0.261 174.034 174.700 -0.674 0.000 1.142 351 T CA -0.697 61.189 62.100 -0.358 0.000 1.007 351 T CB 1.919 70.666 68.868 -0.201 0.000 1.156 351 T HN 0.739 nan 8.240 nan 0.000 0.490 352 G N 0.310 108.361 108.800 -1.248 0.000 2.608 352 G HA2 0.638 4.609 3.960 0.018 0.000 0.291 352 G HA3 0.638 4.609 3.960 0.018 0.000 0.291 352 G C -2.129 172.341 174.900 -0.718 0.000 1.425 352 G CA -1.009 43.482 45.100 -1.016 0.000 0.787 352 G HN 0.814 nan 8.290 nan 0.000 0.484 353 K N -0.373 119.798 120.400 -0.382 0.000 2.468 353 K HA 0.607 4.938 4.320 0.018 0.000 0.252 353 K C -1.854 174.678 176.600 -0.113 0.000 0.932 353 K CA -0.787 55.397 56.287 -0.171 0.000 0.794 353 K CB 1.991 34.438 32.500 -0.088 0.000 1.241 353 K HN 0.408 nan 8.250 nan 0.000 0.428 354 Y N 1.131 121.569 120.300 0.230 0.000 2.335 354 Y HA 0.465 5.025 4.550 0.016 0.000 0.338 354 Y C 0.286 176.289 175.900 0.173 0.000 0.977 354 Y CA -0.820 57.402 58.100 0.204 0.000 1.114 354 Y CB 1.950 40.553 38.460 0.238 0.000 1.182 354 Y HN 0.657 nan 8.280 nan 0.000 0.463 355 A N 3.111 126.099 122.820 0.279 0.000 2.322 355 A HA 0.528 4.859 4.320 0.018 0.000 0.269 355 A C 0.179 177.853 177.584 0.150 0.000 1.094 355 A CA -0.815 51.320 52.037 0.163 0.000 0.807 355 A CB 0.210 19.276 19.000 0.111 0.000 1.047 355 A HN 0.816 nan 8.150 nan 0.000 0.487 356 R N 1.599 122.150 120.500 0.085 0.000 2.614 356 R HA -0.021 4.330 4.340 0.018 0.000 0.335 356 R C -0.365 175.976 176.300 0.067 0.000 0.859 356 R CA 1.018 57.154 56.100 0.059 0.000 1.123 356 R CB -0.744 29.562 30.300 0.010 0.000 0.887 356 R HN 0.637 nan 8.270 nan 0.000 0.407 357 M N 6.700 126.352 119.600 0.086 0.000 2.108 357 M HA 0.160 4.651 4.480 0.018 0.000 0.347 357 M C 0.153 176.477 176.300 0.040 0.000 1.326 357 M CA -0.014 55.322 55.300 0.060 0.000 1.126 357 M CB 0.599 33.235 32.600 0.060 0.000 1.606 357 M HN 0.515 nan 8.290 nan 0.000 0.462 358 R N 3.364 123.878 120.500 0.023 0.000 2.369 358 R HA 0.547 4.897 4.340 0.018 0.000 0.310 358 R C 0.010 176.308 176.300 -0.003 0.000 1.141 358 R CA -0.519 55.586 56.100 0.008 0.000 1.116 358 R CB 0.184 30.485 30.300 0.003 0.000 1.135 358 R HN 0.688 nan 8.270 nan 0.000 0.529 359 G N 0.826 109.619 108.800 -0.012 0.000 3.008 359 G HA2 0.433 4.404 3.960 0.018 0.000 0.181 359 G HA3 0.433 4.404 3.960 0.018 0.000 0.181 359 G C 0.515 175.360 174.900 -0.092 0.000 1.309 359 G CA -0.215 44.860 45.100 -0.042 0.000 1.009 359 G HN 0.433 nan 8.290 nan 0.000 0.584 360 A N -1.205 121.491 122.820 -0.206 0.000 1.897 360 A HA 0.350 4.681 4.320 0.018 0.000 0.215 360 A C 0.684 177.980 177.584 -0.481 0.000 1.181 360 A CA 2.069 53.869 52.037 -0.395 0.000 0.620 360 A CB -0.528 18.106 19.000 -0.611 0.000 0.821 360 A HN 1.245 nan 8.150 nan 0.000 0.443 361 H N -3.026 116.088 119.070 0.074 0.000 3.163 361 H HA 0.490 5.056 4.556 0.017 0.000 0.298 361 H C -0.498 174.895 175.328 0.109 0.000 1.187 361 H CA -0.707 55.388 56.048 0.078 0.000 1.525 361 H CB -0.374 29.431 29.762 0.071 0.000 2.172 361 H HN 0.196 nan 8.280 nan 0.000 0.397 362 T N 0.568 115.243 114.554 0.201 0.000 2.564 362 T HA 0.780 5.140 4.350 0.018 0.000 0.265 362 T C -0.624 174.122 174.700 0.078 0.000 0.908 362 T CA -0.540 61.651 62.100 0.150 0.000 1.166 362 T CB 1.503 70.427 68.868 0.093 0.000 1.497 362 T HN 0.968 nan 8.240 nan 0.000 0.484 363 N N -1.384 117.315 118.700 -0.002 0.000 3.322 363 N HA 0.296 5.047 4.740 0.018 0.000 0.233 363 N C -0.704 174.771 175.510 -0.059 0.000 1.399 363 N CA -0.623 52.399 53.050 -0.048 0.000 0.894 363 N CB 0.123 38.503 38.487 -0.178 0.000 1.440 363 N HN 0.350 nan 8.380 nan 0.000 0.503 364 D N 0.044 120.465 120.400 0.035 0.000 2.126 364 D HA -0.152 4.499 4.640 0.018 0.000 0.190 364 D C 1.734 178.000 176.300 -0.057 0.000 1.001 364 D CA 1.896 55.985 54.000 0.148 0.000 0.841 364 D CB -0.407 40.516 40.800 0.204 0.000 0.949 364 D HN 0.388 nan 8.370 nan 0.000 0.446 365 V N 0.792 120.505 119.914 -0.336 0.000 2.282 365 V HA -0.288 3.843 4.120 0.018 0.000 0.249 365 V C 2.353 178.133 176.094 -0.524 0.000 1.057 365 V CA 1.840 63.812 62.300 -0.547 0.000 1.032 365 V CB -0.577 30.595 31.823 -1.086 0.000 0.645 365 V HN 0.091 nan 8.190 nan 0.000 0.447 366 K N 0.158 120.216 120.400 -0.570 0.000 2.002 366 K HA -0.164 4.166 4.320 0.018 0.000 0.209 366 K C 2.262 178.741 176.600 -0.202 0.000 1.048 366 K CA 1.535 57.651 56.287 -0.284 0.000 0.930 366 K CB -0.614 31.782 32.500 -0.173 0.000 0.714 366 K HN 0.418 nan 8.250 nan 0.000 0.438 367 Q N 0.357 120.082 119.800 -0.124 0.000 2.077 367 Q HA -0.203 4.148 4.340 0.018 0.000 0.206 367 Q C 2.181 177.906 176.000 -0.457 0.000 0.989 367 Q CA 1.624 57.395 55.803 -0.054 0.000 0.853 367 Q CB -0.501 28.462 28.738 0.375 0.000 0.907 367 Q HN 0.395 nan 8.270 nan 0.000 0.418 368 L N 0.458 121.307 121.223 -0.623 0.000 2.046 368 L HA -0.196 4.155 4.340 0.018 0.000 0.208 368 L C 2.174 178.565 176.870 -0.797 0.000 1.077 368 L CA 1.438 55.647 54.840 -1.051 0.000 0.747 368 L CB -0.409 41.199 42.059 -0.752 0.000 0.896 368 L HN 0.262 nan 8.230 nan 0.000 0.432 369 T N -0.493 113.728 114.554 -0.555 0.000 2.720 369 T HA -0.228 4.132 4.350 0.018 0.000 0.268 369 T C 1.631 176.066 174.700 -0.442 0.000 1.037 369 T CA 1.648 63.465 62.100 -0.473 0.000 1.144 369 T CB -0.101 68.638 68.868 -0.216 0.000 0.864 369 T HN 0.442 nan 8.240 nan 0.000 0.444 370 E N 0.564 120.529 120.200 -0.390 0.000 2.107 370 E HA 0.048 4.408 4.350 0.018 0.000 0.191 370 E C 2.538 178.845 176.600 -0.489 0.000 0.982 370 E CA 0.708 56.896 56.400 -0.355 0.000 0.809 370 E CB -0.154 29.390 29.700 -0.259 0.000 0.756 370 E HN 0.449 nan 8.360 nan 0.000 0.459 371 A N 0.912 123.354 122.820 -0.631 0.000 1.883 371 A HA -0.172 4.159 4.320 0.018 0.000 0.217 371 A C 2.475 179.720 177.584 -0.565 0.000 1.186 371 A CA 1.290 52.920 52.037 -0.678 0.000 0.624 371 A CB -0.742 17.752 19.000 -0.842 0.000 0.822 371 A HN 0.124 nan 8.150 nan 0.000 0.444 372 V N 0.887 120.403 119.914 -0.663 0.000 2.343 372 V HA -0.330 3.801 4.120 0.018 0.000 0.247 372 V C 2.859 178.641 176.094 -0.519 0.000 1.051 372 V CA 2.461 64.299 62.300 -0.771 0.000 1.036 372 V CB -0.984 30.222 31.823 -1.029 0.000 0.654 372 V HN 0.910 nan 8.190 nan 0.000 0.451 373 Q N 0.941 120.488 119.800 -0.422 0.000 2.084 373 Q HA -0.220 4.131 4.340 0.018 0.000 0.202 373 Q C 2.031 177.900 176.000 -0.218 0.000 0.978 373 Q CA 2.011 57.655 55.803 -0.265 0.000 0.844 373 Q CB -0.537 28.075 28.738 -0.209 0.000 0.898 373 Q HN 0.497 nan 8.270 nan 0.000 0.426 374 K N 0.184 120.402 120.400 -0.304 0.000 2.057 374 K HA -0.049 4.282 4.320 0.018 0.000 0.207 374 K C 2.103 178.622 176.600 -0.135 0.000 1.049 374 K CA 1.688 57.808 56.287 -0.279 0.000 0.931 374 K CB -0.192 31.944 32.500 -0.608 0.000 0.714 374 K HN 0.333 nan 8.250 nan 0.000 0.440 375 I N 0.575 121.067 120.570 -0.130 0.000 2.315 375 I HA -0.235 3.946 4.170 0.018 0.000 0.248 375 I C 2.161 178.316 176.117 0.063 0.000 1.117 375 I CA 1.078 62.345 61.300 -0.056 0.000 1.404 375 I CB -0.580 37.414 38.000 -0.011 0.000 1.071 375 I HN 0.185 nan 8.210 nan 0.000 0.419 376 T N 0.445 115.046 114.554 0.079 0.000 2.622 376 T HA -0.180 4.180 4.350 0.018 0.000 0.266 376 T C 1.942 176.671 174.700 0.048 0.000 1.047 376 T CA 2.267 64.431 62.100 0.105 0.000 1.159 376 T CB -0.373 68.534 68.868 0.065 0.000 0.863 376 T HN 0.337 nan 8.240 nan 0.000 0.422 377 T N 1.485 116.038 114.554 -0.001 0.000 2.759 377 T HA -0.119 4.242 4.350 0.018 0.000 0.269 377 T C 1.897 176.577 174.700 -0.032 0.000 1.042 377 T CA 1.393 63.484 62.100 -0.015 0.000 1.140 377 T CB -0.253 68.594 68.868 -0.034 0.000 0.864 377 T HN 0.503 nan 8.240 nan 0.000 0.455 378 E N 0.643 120.819 120.200 -0.040 0.000 2.031 378 E HA -0.132 4.229 4.350 0.018 0.000 0.193 378 E C 2.388 178.903 176.600 -0.141 0.000 0.994 378 E CA 1.335 57.680 56.400 -0.093 0.000 0.800 378 E CB -0.027 29.629 29.700 -0.072 0.000 0.752 378 E HN 0.389 nan 8.360 nan 0.000 0.447 379 S N 0.746 116.450 115.700 0.007 0.000 2.370 379 S HA -0.150 4.331 4.470 0.018 0.000 0.226 379 S C 1.871 176.535 174.600 0.106 0.000 1.033 379 S CA 0.934 59.250 58.200 0.193 0.000 1.011 379 S CB -0.165 63.246 63.200 0.352 0.000 0.852 379 S HN 0.299 nan 8.310 nan 0.000 0.457 380 I N 1.457 122.058 120.570 0.053 0.000 2.567 380 I HA -0.073 4.108 4.170 0.018 0.000 0.257 380 I C 2.042 178.145 176.117 -0.024 0.000 1.184 380 I CA 0.823 62.145 61.300 0.036 0.000 1.451 380 I CB -1.470 36.549 38.000 0.031 0.000 1.089 380 I HN 0.167 nan 8.210 nan 0.000 0.441 381 V N 0.543 120.401 119.914 -0.094 0.000 2.341 381 V HA -0.110 4.021 4.120 0.018 0.000 0.240 381 V C 2.478 178.418 176.094 -0.257 0.000 1.035 381 V CA 0.797 63.014 62.300 -0.138 0.000 1.033 381 V CB -0.212 31.526 31.823 -0.140 0.000 0.678 381 V HN 0.089 nan 8.190 nan 0.000 0.464 382 I N -0.320 119.964 120.570 -0.477 0.000 2.069 382 I HA -0.261 3.920 4.170 0.018 0.000 0.237 382 I C 2.256 177.892 176.117 -0.802 0.000 1.053 382 I CA 2.226 63.002 61.300 -0.874 0.000 1.311 382 I CB -1.044 35.886 38.000 -1.783 0.000 1.030 382 I HN 0.463 nan 8.210 nan 0.000 0.398 383 W N 0.064 121.223 121.300 -0.234 0.000 3.103 383 W HA 0.380 5.050 4.660 0.018 0.000 0.325 383 W C 1.419 177.868 176.519 -0.117 0.000 1.170 383 W CA 0.578 57.743 57.345 -0.301 0.000 1.712 383 W CB -0.456 28.672 29.460 -0.553 0.000 1.068 383 W HN 0.452 nan 8.180 nan 0.000 0.592 384 G N 2.171 111.038 108.800 0.112 0.000 2.198 384 G HA2 -0.306 3.665 3.960 0.018 0.000 0.260 384 G HA3 -0.306 3.665 3.960 0.018 0.000 0.260 384 G C 0.089 175.063 174.900 0.122 0.000 1.025 384 G CA 0.617 45.775 45.100 0.096 0.000 0.769 384 G HN 0.273 nan 8.290 nan 0.000 0.507 385 K N -1.042 119.451 120.400 0.154 0.000 2.509 385 K HA 0.642 4.973 4.320 0.018 0.000 0.266 385 K C -0.869 175.781 176.600 0.083 0.000 0.987 385 K CA -0.791 55.560 56.287 0.105 0.000 0.868 385 K CB 1.699 34.248 32.500 0.081 0.000 1.421 385 K HN 0.051 nan 8.250 nan 0.000 0.444 386 T N 2.729 117.300 114.554 0.028 0.000 2.770 386 T HA 0.356 4.717 4.350 0.018 0.000 0.283 386 T C -2.519 172.097 174.700 -0.139 0.000 0.988 386 T CA -1.605 60.495 62.100 -0.000 0.000 0.957 386 T CB 1.273 70.180 68.868 0.065 0.000 0.930 386 T HN 0.248 nan 8.240 nan 0.000 0.443 387 P HA 0.215 nan 4.420 nan 0.000 0.271 387 P C -0.416 176.544 177.300 -0.568 0.000 1.233 387 P CA -0.533 62.241 63.100 -0.542 0.000 0.789 387 P CB 0.561 31.786 31.700 -0.791 0.000 0.951 388 K N 1.436 121.563 120.400 -0.455 0.000 2.248 388 K HA 0.339 4.670 4.320 0.018 0.000 0.281 388 K C -0.396 175.990 176.600 -0.357 0.000 1.054 388 K CA -0.257 55.864 56.287 -0.277 0.000 0.903 388 K CB 0.205 32.607 32.500 -0.164 0.000 1.077 388 K HN 0.318 nan 8.250 nan 0.000 0.474 389 F N 2.059 121.978 119.950 -0.051 0.000 2.371 389 F HA 0.250 4.786 4.527 0.015 0.000 0.329 389 F C 0.739 176.571 175.800 0.054 0.000 1.107 389 F CA -0.193 57.788 58.000 -0.032 0.000 1.137 389 F CB 0.941 39.894 39.000 -0.079 0.000 1.214 389 F HN 0.139 nan 8.300 nan 0.000 0.536 390 K N 4.394 124.958 120.400 0.273 0.000 2.616 390 K HA 0.478 4.809 4.320 0.018 0.000 0.241 390 K C -1.442 175.292 176.600 0.224 0.000 0.961 390 K CA -0.390 56.028 56.287 0.219 0.000 0.942 390 K CB 1.521 34.095 32.500 0.122 0.000 1.153 390 K HN 0.474 nan 8.250 nan 0.000 0.452 391 L N 3.507 124.895 121.223 0.274 0.000 2.334 391 L HA 0.482 4.833 4.340 0.018 0.000 0.273 391 L C -1.862 175.162 176.870 0.256 0.000 1.013 391 L CA -2.230 52.706 54.840 0.159 0.000 0.816 391 L CB 1.603 43.593 42.059 -0.116 0.000 1.278 391 L HN 0.349 nan 8.230 nan 0.000 0.431 392 P HA 0.165 nan 4.420 nan 0.000 0.237 392 P C -0.547 176.969 177.300 0.359 0.000 1.723 392 P CA 0.540 63.804 63.100 0.274 0.000 0.882 392 P CB 0.242 32.063 31.700 0.202 0.000 1.810 393 I N -0.617 120.235 120.570 0.470 0.000 2.802 393 I HA 0.258 4.439 4.170 0.018 0.000 0.298 393 I C -0.918 175.339 176.117 0.233 0.000 1.176 393 I CA -1.145 60.312 61.300 0.262 0.000 1.025 393 I CB 3.031 41.053 38.000 0.036 0.000 1.243 393 I HN -0.171 nan 8.210 nan 0.000 0.424 394 Q N 5.731 125.450 119.800 -0.136 0.000 2.267 394 Q HA 0.267 4.618 4.340 0.018 0.000 0.255 394 Q C 0.370 176.472 176.000 0.170 0.000 0.923 394 Q CA -0.812 54.787 55.803 -0.341 0.000 0.925 394 Q CB 1.608 30.065 28.738 -0.469 0.000 1.195 394 Q HN 0.461 nan 8.270 nan 0.000 0.417 395 K N 1.849 122.358 120.400 0.182 0.000 2.173 395 K HA -0.242 4.089 4.320 0.018 0.000 0.207 395 K C 1.452 178.221 176.600 0.281 0.000 1.046 395 K CA 1.474 57.945 56.287 0.307 0.000 0.929 395 K CB 0.209 32.703 32.500 -0.010 0.000 0.720 395 K HN 0.556 nan 8.250 nan 0.000 0.453 396 E N 0.162 120.425 120.200 0.105 0.000 2.072 396 E HA -0.083 4.278 4.350 0.018 0.000 0.191 396 E C 1.780 178.436 176.600 0.094 0.000 0.985 396 E CA 1.538 57.975 56.400 0.062 0.000 0.801 396 E CB -0.184 29.511 29.700 -0.009 0.000 0.750 396 E HN 0.249 nan 8.360 nan 0.000 0.452 397 T N 0.199 114.823 114.554 0.116 0.000 2.777 397 T HA -0.143 4.218 4.350 0.018 0.000 0.266 397 T C 1.478 176.329 174.700 0.252 0.000 1.040 397 T CA 1.113 63.289 62.100 0.128 0.000 1.141 397 T CB -0.562 68.354 68.868 0.079 0.000 0.868 397 T HN 0.438 nan 8.240 nan 0.000 0.444 398 W N 2.209 123.624 121.300 0.190 0.000 2.363 398 W HA -0.159 4.510 4.660 0.015 0.000 0.296 398 W C 2.036 178.779 176.519 0.373 0.000 1.212 398 W CA 1.530 59.051 57.345 0.293 0.000 1.260 398 W CB -0.085 29.590 29.460 0.359 0.000 1.131 398 W HN 0.270 nan 8.180 nan 0.000 0.530 399 E N 0.200 120.498 120.200 0.165 0.000 2.106 399 E HA -0.154 4.207 4.350 0.018 0.000 0.192 399 E C 2.098 178.559 176.600 -0.232 0.000 0.984 399 E CA 2.393 58.736 56.400 -0.096 0.000 0.806 399 E CB -0.495 29.199 29.700 -0.011 0.000 0.750 399 E HN -0.001 nan 8.360 nan 0.000 0.458 400 T N 0.303 114.812 114.554 -0.075 0.000 2.770 400 T HA -0.111 4.250 4.350 0.018 0.000 0.263 400 T C 1.282 175.950 174.700 -0.053 0.000 1.039 400 T CA 1.043 63.102 62.100 -0.068 0.000 1.142 400 T CB -0.496 68.379 68.868 0.012 0.000 0.868 400 T HN 0.424 nan 8.240 nan 0.000 0.435 401 W N 0.801 121.996 121.300 -0.176 0.000 2.329 401 W HA -0.214 4.460 4.660 0.023 0.000 0.324 401 W C 2.263 178.659 176.519 -0.204 0.000 1.222 401 W CA 1.514 58.752 57.345 -0.179 0.000 1.270 401 W CB -0.691 28.672 29.460 -0.161 0.000 1.167 401 W HN 0.419 nan 8.180 nan 0.000 0.467 402 W N 2.275 123.109 121.300 -0.775 0.000 2.333 402 W HA -0.190 4.479 4.660 0.015 0.000 0.316 402 W C 2.317 178.539 176.519 -0.494 0.000 1.215 402 W CA 3.081 59.930 57.345 -0.827 0.000 1.278 402 W CB -1.253 27.594 29.460 -1.022 0.000 1.154 402 W HN -0.243 nan 8.180 nan 0.000 0.486 403 T N 0.897 114.955 114.554 -0.825 0.000 2.869 403 T HA -0.275 4.086 4.350 0.018 0.000 0.270 403 T C 1.421 175.893 174.700 -0.380 0.000 1.082 403 T CA 2.096 63.729 62.100 -0.779 0.000 1.123 403 T CB -0.300 68.152 68.868 -0.693 0.000 0.856 403 T HN 0.665 nan 8.240 nan 0.000 0.499 404 E N -1.330 118.679 120.200 -0.317 0.000 2.562 404 E HA 0.063 4.424 4.350 0.018 0.000 0.214 404 E C 0.071 176.542 176.600 -0.215 0.000 0.979 404 E CA -0.552 55.720 56.400 -0.214 0.000 1.002 404 E CB 0.030 29.642 29.700 -0.148 0.000 1.048 404 E HN 0.446 nan 8.360 nan 0.000 0.488 405 Y N 2.263 122.224 120.300 -0.565 0.000 2.299 405 Y HA 0.077 4.640 4.550 0.021 0.000 0.326 405 Y C 1.044 176.720 175.900 -0.373 0.000 1.164 405 Y CA -1.220 56.474 58.100 -0.675 0.000 1.234 405 Y CB 0.639 38.267 38.460 -1.386 0.000 1.219 405 Y HN 0.215 nan 8.280 nan 0.000 0.497 406 W N 4.568 125.358 121.300 -0.849 0.000 2.825 406 W HA 0.056 4.727 4.660 0.018 0.000 0.243 406 W C -0.749 175.429 176.519 -0.567 0.000 1.293 406 W CA 0.132 57.112 57.345 -0.608 0.000 1.403 406 W CB -0.242 28.916 29.460 -0.503 0.000 1.134 406 W HN 0.576 nan 8.180 nan 0.000 0.666 407 Q N 1.099 119.858 119.800 -1.736 0.000 2.365 407 Q HA 0.536 4.886 4.340 0.018 0.000 0.269 407 Q C -0.438 175.294 176.000 -0.445 0.000 1.061 407 Q CA -0.617 54.450 55.803 -1.227 0.000 0.816 407 Q CB 2.414 30.097 28.738 -1.758 0.000 1.325 407 Q HN 0.016 nan 8.270 nan 0.000 0.446 408 A N 2.483 125.143 122.820 -0.266 0.000 2.545 408 A HA 0.273 4.604 4.320 0.018 0.000 0.253 408 A C -0.124 177.429 177.584 -0.052 0.000 1.074 408 A CA 0.727 52.691 52.037 -0.121 0.000 0.760 408 A CB 0.176 19.121 19.000 -0.092 0.000 1.005 408 A HN 0.577 nan 8.150 nan 0.000 0.506 409 T N 4.103 118.660 114.554 0.006 0.000 2.933 409 T HA 0.588 4.949 4.350 0.018 0.000 0.305 409 T C -1.294 173.553 174.700 0.245 0.000 1.092 409 T CA -0.464 61.726 62.100 0.150 0.000 1.008 409 T CB 0.819 69.854 68.868 0.278 0.000 1.102 409 T HN 1.011 nan 8.240 nan 0.000 0.469 410 W N 6.571 127.882 121.300 0.019 0.000 3.217 410 W HA 0.656 5.329 4.660 0.022 0.000 0.323 410 W C -2.604 173.800 176.519 -0.191 0.000 1.216 410 W CA -1.191 56.124 57.345 -0.049 0.000 1.194 410 W CB 1.220 30.611 29.460 -0.115 0.000 1.397 410 W HN 0.597 nan 8.180 nan 0.000 0.537 411 I N 5.658 125.626 120.570 -1.003 0.000 2.468 411 I HA 0.224 4.405 4.170 0.018 0.000 0.285 411 I C -2.028 172.949 176.117 -1.900 0.000 1.039 411 I CA -2.070 58.383 61.300 -1.413 0.000 1.074 411 I CB 2.243 39.317 38.000 -1.545 0.000 1.228 411 I HN 0.043 nan 8.210 nan 0.000 0.436 412 P HA -0.030 nan 4.420 nan 0.000 0.273 412 P C -0.325 176.778 177.300 -0.327 0.000 1.258 412 P CA -0.300 62.311 63.100 -0.815 0.000 0.802 412 P CB 0.456 32.050 31.700 -0.177 0.000 1.040 413 E N 0.689 120.878 120.200 -0.018 0.000 2.608 413 E HA 0.004 4.365 4.350 0.018 0.000 0.259 413 E C -0.762 175.964 176.600 0.209 0.000 0.951 413 E CA 0.841 57.290 56.400 0.080 0.000 0.945 413 E CB -0.126 29.615 29.700 0.069 0.000 0.916 413 E HN 0.283 nan 8.360 nan 0.000 0.477 414 W N 2.703 123.959 121.300 -0.073 0.000 3.025 414 W HA 0.597 5.264 4.660 0.011 0.000 0.343 414 W C -1.237 175.282 176.519 -0.000 0.000 1.246 414 W CA -0.828 56.498 57.345 -0.031 0.000 1.178 414 W CB 0.658 30.045 29.460 -0.122 0.000 1.463 414 W HN 0.527 nan 8.180 nan 0.000 0.578 415 E N 1.557 121.901 120.200 0.240 0.000 2.292 415 E HA 0.382 4.743 4.350 0.018 0.000 0.272 415 E C -1.812 174.969 176.600 0.301 0.000 0.881 415 E CA -0.730 55.697 56.400 0.045 0.000 0.754 415 E CB 2.651 32.365 29.700 0.022 0.000 1.201 415 E HN 0.267 nan 8.360 nan 0.000 0.425 416 F N 4.146 124.127 119.950 0.051 0.000 2.506 416 F HA 0.353 4.882 4.527 0.004 0.000 0.351 416 F C -1.086 174.799 175.800 0.142 0.000 1.136 416 F CA -0.012 58.112 58.000 0.206 0.000 1.298 416 F CB 0.894 39.965 39.000 0.119 0.000 1.145 416 F HN 0.170 nan 8.300 nan 0.000 0.593 417 V N 6.385 125.928 119.914 -0.618 0.000 2.524 417 V HA 0.147 4.278 4.120 0.018 0.000 0.297 417 V C -0.148 175.358 176.094 -0.981 0.000 1.035 417 V CA -1.123 60.790 62.300 -0.645 0.000 0.867 417 V CB 1.455 33.180 31.823 -0.163 0.000 1.004 417 V HN 0.768 nan 8.190 nan 0.000 0.426 418 N N 3.151 121.238 118.700 -1.023 0.000 3.193 418 N HA 0.051 4.802 4.740 0.018 0.000 0.312 418 N C -0.087 175.343 175.510 -0.134 0.000 1.261 418 N CA 0.111 52.867 53.050 -0.490 0.000 1.208 418 N CB 0.254 38.615 38.487 -0.210 0.000 1.471 418 N HN 0.679 nan 8.380 nan 0.000 0.548 419 T N 2.584 117.096 114.554 -0.071 0.000 3.253 419 T HA 0.304 4.664 4.350 0.018 0.000 0.391 419 T C -2.376 172.352 174.700 0.047 0.000 1.527 419 T CA -1.105 60.995 62.100 0.000 0.000 1.268 419 T CB 1.238 70.110 68.868 0.007 0.000 1.126 419 T HN 0.240 nan 8.240 nan 0.000 0.620 420 P HA 0.105 nan 4.420 nan 0.000 0.269 420 P C -2.204 175.120 177.300 0.039 0.000 1.211 420 P CA -0.922 62.211 63.100 0.055 0.000 0.781 420 P CB -0.137 31.590 31.700 0.045 0.000 0.877 421 P HA 0.121 nan 4.420 nan 0.000 0.271 421 P C -0.645 176.684 177.300 0.048 0.000 1.220 421 P CA 0.299 63.415 63.100 0.027 0.000 0.768 421 P CB 0.551 32.259 31.700 0.013 0.000 0.848 422 L N 2.792 124.042 121.223 0.045 0.000 2.421 422 L HA 0.353 4.704 4.340 0.018 0.000 0.263 422 L C 0.929 177.813 176.870 0.023 0.000 1.122 422 L CA -1.111 53.775 54.840 0.077 0.000 0.804 422 L CB 1.292 43.406 42.059 0.092 0.000 1.150 422 L HN 0.235 nan 8.230 nan 0.000 0.457 423 V N 1.957 121.909 119.914 0.064 0.000 2.407 423 V HA 0.481 4.611 4.120 0.018 0.000 0.278 423 V C -0.240 175.816 176.094 -0.063 0.000 1.037 423 V CA -0.260 62.061 62.300 0.035 0.000 0.900 423 V CB 0.978 32.888 31.823 0.145 0.000 0.983 423 V HN 0.920 nan 8.190 nan 0.000 0.459 424 K N 5.278 125.567 120.400 -0.185 0.000 2.213 424 K HA 0.693 5.023 4.320 0.018 0.000 0.254 424 K C -1.376 175.067 176.600 -0.261 0.000 1.062 424 K CA -1.175 54.970 56.287 -0.238 0.000 0.884 424 K CB 1.947 34.241 32.500 -0.344 0.000 1.437 424 K HN 0.557 nan 8.250 nan 0.000 0.464 425 L N 2.224 123.318 121.223 -0.214 0.000 2.283 425 L HA 0.288 4.639 4.340 0.018 0.000 0.281 425 L C -0.076 176.709 176.870 -0.142 0.000 1.033 425 L CA -0.788 53.962 54.840 -0.150 0.000 0.848 425 L CB 0.293 42.311 42.059 -0.068 0.000 1.226 425 L HN 0.700 nan 8.230 nan 0.000 0.429 426 W N 3.034 124.266 121.300 -0.113 0.000 2.389 426 W HA -0.170 4.505 4.660 0.025 0.000 0.267 426 W C 0.417 177.025 176.519 0.148 0.000 1.219 426 W CA 0.658 58.017 57.345 0.022 0.000 1.189 426 W CB -0.431 29.093 29.460 0.106 0.000 1.129 426 W HN 0.522 nan 8.180 nan 0.000 0.581 427 Y N -3.873 116.562 120.300 0.224 0.000 2.717 427 Y HA 0.435 4.995 4.550 0.017 0.000 0.345 427 Y C -1.157 174.824 175.900 0.135 0.000 1.187 427 Y CA -2.065 56.128 58.100 0.156 0.000 1.128 427 Y CB 0.228 38.781 38.460 0.155 0.000 1.360 427 Y HN -0.163 nan 8.280 nan 0.000 0.467 428 Q N 2.778 122.751 119.800 0.288 0.000 2.359 428 Q HA 0.592 4.943 4.340 0.018 0.000 0.274 428 Q C -1.445 174.707 176.000 0.253 0.000 1.074 428 Q CA -1.112 54.810 55.803 0.198 0.000 0.810 428 Q CB 3.517 32.322 28.738 0.111 0.000 1.342 428 Q HN 0.736 nan 8.270 nan 0.000 0.427 429 L N 1.836 123.196 121.223 0.228 0.000 2.371 429 L HA 0.215 4.566 4.340 0.018 0.000 0.272 429 L C 0.669 177.644 176.870 0.176 0.000 1.124 429 L CA -0.618 54.338 54.840 0.193 0.000 0.816 429 L CB 0.422 42.571 42.059 0.151 0.000 1.129 429 L HN 0.429 nan 8.230 nan 0.000 0.448 430 E N 2.086 122.410 120.200 0.207 0.000 2.436 430 E HA -0.031 4.330 4.350 0.018 0.000 0.262 430 E C 0.336 177.108 176.600 0.287 0.000 1.063 430 E CA 0.310 56.838 56.400 0.214 0.000 0.944 430 E CB 0.691 30.525 29.700 0.224 0.000 0.950 430 E HN 0.410 nan 8.360 nan 0.000 0.444 431 K N 0.906 121.411 120.400 0.175 0.000 2.361 431 K HA 0.068 4.399 4.320 0.018 0.000 0.194 431 K C 0.080 176.755 176.600 0.125 0.000 1.032 431 K CA 0.373 56.763 56.287 0.172 0.000 1.048 431 K CB 0.567 33.115 32.500 0.078 0.000 0.842 431 K HN 0.307 nan 8.250 nan 0.000 0.526 432 E N 0.005 120.143 120.200 -0.103 0.000 2.393 432 E HA 0.324 4.685 4.350 0.018 0.000 0.273 432 E C -2.788 173.238 176.600 -0.957 0.000 0.918 432 E CA -2.552 53.571 56.400 -0.463 0.000 0.773 432 E CB 1.430 30.992 29.700 -0.230 0.000 1.275 432 E HN -0.242 nan 8.360 nan 0.000 0.451 433 P HA 0.081 nan 4.420 nan 0.000 0.270 433 P C -0.294 176.808 177.300 -0.330 0.000 1.221 433 P CA 0.302 62.873 63.100 -0.880 0.000 0.788 433 P CB 0.430 31.859 31.700 -0.452 0.000 0.904 434 I N 0.484 120.979 120.570 -0.124 0.000 2.412 434 I HA 0.201 4.382 4.170 0.018 0.000 0.296 434 I C -0.133 175.969 176.117 -0.025 0.000 0.987 434 I CA -1.013 60.261 61.300 -0.043 0.000 1.180 434 I CB 1.490 39.503 38.000 0.022 0.000 1.340 434 I HN -0.039 nan 8.210 nan 0.000 0.455 435 V N 5.595 125.495 119.914 -0.023 0.000 2.530 435 V HA 0.376 4.507 4.120 0.018 0.000 0.282 435 V C 1.188 177.286 176.094 0.006 0.000 1.048 435 V CA 0.820 63.113 62.300 -0.011 0.000 0.997 435 V CB 0.556 32.369 31.823 -0.016 0.000 0.987 435 V HN 1.151 nan 8.190 nan 0.000 0.477 436 G N 3.845 112.652 108.800 0.011 0.000 2.347 436 G HA2 -0.212 3.759 3.960 0.018 0.000 0.247 436 G HA3 -0.212 3.759 3.960 0.018 0.000 0.247 436 G C 0.614 175.531 174.900 0.029 0.000 1.037 436 G CA 0.306 45.416 45.100 0.017 0.000 0.622 436 G HN 1.577 nan 8.290 nan 0.000 0.521 437 A N 0.733 123.574 122.820 0.036 0.000 2.511 437 A HA 0.528 4.859 4.320 0.018 0.000 0.242 437 A C 0.606 178.234 177.584 0.072 0.000 1.069 437 A CA 1.086 53.158 52.037 0.057 0.000 0.763 437 A CB 0.155 19.191 19.000 0.061 0.000 1.001 437 A HN 0.868 nan 8.150 nan 0.000 0.498 438 E N 0.819 121.076 120.200 0.096 0.000 2.461 438 E HA 0.170 4.531 4.350 0.018 0.000 0.263 438 E C -0.575 176.103 176.600 0.129 0.000 1.143 438 E CA 0.578 57.032 56.400 0.089 0.000 0.994 438 E CB 0.365 30.135 29.700 0.116 0.000 0.973 438 E HN 0.547 nan 8.360 nan 0.000 0.457 439 T N 3.524 118.113 114.554 0.059 0.000 2.963 439 T HA 0.301 4.662 4.350 0.018 0.000 0.328 439 T C -1.225 173.520 174.700 0.074 0.000 1.048 439 T CA -0.454 61.702 62.100 0.093 0.000 1.033 439 T CB -0.083 68.844 68.868 0.098 0.000 1.010 439 T HN 0.225 nan 8.240 nan 0.000 0.469 440 F N 2.749 122.675 119.950 -0.039 0.000 2.404 440 F HA 0.402 4.940 4.527 0.019 0.000 0.358 440 F C 0.009 175.795 175.800 -0.023 0.000 1.120 440 F CA -1.193 56.807 58.000 0.000 0.000 1.144 440 F CB 0.432 39.327 39.000 -0.176 0.000 1.133 440 F HN 0.485 nan 8.300 nan 0.000 0.495 441 Y N 3.461 123.878 120.300 0.195 0.000 2.477 441 Y HA 0.434 4.995 4.550 0.019 0.000 0.349 441 Y C 0.296 176.314 175.900 0.197 0.000 0.977 441 Y CA -1.074 57.108 58.100 0.138 0.000 1.214 441 Y CB 0.507 39.012 38.460 0.076 0.000 1.124 441 Y HN 0.395 nan 8.280 nan 0.000 0.521 442 V N -0.030 120.031 119.914 0.246 0.000 2.834 442 V HA 0.872 5.003 4.120 0.018 0.000 0.313 442 V C -0.700 175.496 176.094 0.169 0.000 1.060 442 V CA -0.511 61.935 62.300 0.243 0.000 0.989 442 V CB 2.158 34.083 31.823 0.171 0.000 1.041 442 V HN 0.604 nan 8.190 nan 0.000 0.459 443 D N 0.098 120.597 120.400 0.164 0.000 2.728 443 D HA 0.702 5.353 4.640 0.018 0.000 0.249 443 D C -0.615 175.752 176.300 0.112 0.000 1.225 443 D CA 0.590 54.661 54.000 0.119 0.000 0.748 443 D CB 1.809 42.669 40.800 0.100 0.000 1.326 443 D HN 1.259 nan 8.370 nan 0.000 0.426 444 G N -0.348 108.510 108.800 0.096 0.000 2.720 444 G HA2 0.856 4.827 3.960 0.018 0.000 0.295 444 G HA3 0.856 4.827 3.960 0.018 0.000 0.295 444 G C -1.660 173.288 174.900 0.080 0.000 1.437 444 G CA -0.070 45.083 45.100 0.087 0.000 0.886 444 G HN 0.714 nan 8.290 nan 0.000 0.509 445 A N -0.552 122.310 122.820 0.070 0.000 2.594 445 A HA 1.078 5.409 4.320 0.018 0.000 0.291 445 A C -0.566 177.047 177.584 0.048 0.000 1.105 445 A CA -0.081 51.996 52.037 0.067 0.000 0.694 445 A CB 1.688 20.736 19.000 0.080 0.000 1.291 445 A HN 2.478 nan 8.150 nan 0.000 0.410 446 A N 0.914 123.758 122.820 0.040 0.000 2.549 446 A HA 0.705 5.036 4.320 0.018 0.000 0.297 446 A C -0.833 176.764 177.584 0.022 0.000 1.061 446 A CA -0.655 51.398 52.037 0.027 0.000 0.690 446 A CB 1.175 20.186 19.000 0.019 0.000 1.287 446 A HN 0.871 nan 8.150 nan 0.000 0.402 447 N N 0.481 119.190 118.700 0.016 0.000 2.525 447 N HA 0.151 4.902 4.740 0.018 0.000 0.271 447 N C 0.480 175.995 175.510 0.008 0.000 1.194 447 N CA -0.169 52.887 53.050 0.011 0.000 0.964 447 N CB 0.899 39.391 38.487 0.008 0.000 1.126 447 N HN 0.658 nan 8.380 nan 0.000 0.452 448 R N 1.625 122.129 120.500 0.007 0.000 2.313 448 R HA 0.057 4.407 4.340 0.018 0.000 0.199 448 R C 0.332 176.634 176.300 0.002 0.000 0.958 448 R CA 0.646 56.748 56.100 0.004 0.000 1.047 448 R CB 0.408 30.711 30.300 0.005 0.000 0.955 448 R HN 0.668 nan 8.270 nan 0.000 0.481 449 E N -1.379 118.823 120.200 0.003 0.000 2.536 449 E HA -0.010 4.350 4.350 0.018 0.000 0.220 449 E C 1.131 177.732 176.600 0.003 0.000 0.876 449 E CA 0.621 57.022 56.400 0.002 0.000 1.190 449 E CB 1.027 30.728 29.700 0.002 0.000 1.191 449 E HN 0.200 nan 8.360 nan 0.000 0.557 450 T N -1.719 112.837 114.554 0.004 0.000 2.959 450 T HA 0.191 4.552 4.350 0.018 0.000 0.254 450 T C 0.874 175.577 174.700 0.005 0.000 1.003 450 T CA -0.132 61.970 62.100 0.004 0.000 0.950 450 T CB 0.076 68.947 68.868 0.005 0.000 1.090 450 T HN -0.064 nan 8.240 nan 0.000 0.503 451 K N 0.736 121.139 120.400 0.005 0.000 3.088 451 K HA -0.109 4.222 4.320 0.018 0.000 0.273 451 K C -0.636 175.969 176.600 0.009 0.000 1.111 451 K CA 0.207 56.497 56.287 0.005 0.000 0.803 451 K CB -1.874 30.628 32.500 0.003 0.000 1.226 451 K HN 0.521 nan 8.250 nan 0.000 0.485 452 L N 0.609 121.838 121.223 0.010 0.000 2.292 452 L HA 0.424 4.775 4.340 0.018 0.000 0.284 452 L C 0.902 177.783 176.870 0.017 0.000 1.065 452 L CA -0.158 54.690 54.840 0.013 0.000 0.806 452 L CB 1.409 43.475 42.059 0.011 0.000 1.175 452 L HN 0.208 nan 8.230 nan 0.000 0.431 453 G N 2.885 111.698 108.800 0.021 0.000 2.574 453 G HA2 0.592 4.563 3.960 0.018 0.000 0.299 453 G HA3 0.592 4.563 3.960 0.018 0.000 0.299 453 G C -1.515 173.405 174.900 0.033 0.000 1.298 453 G CA -0.537 44.580 45.100 0.028 0.000 0.952 453 G HN 0.415 nan 8.290 nan 0.000 0.477 454 K N -0.366 120.058 120.400 0.039 0.000 2.371 454 K HA 0.729 5.060 4.320 0.018 0.000 0.251 454 K C -0.898 175.736 176.600 0.056 0.000 0.934 454 K CA -0.656 55.656 56.287 0.041 0.000 0.798 454 K CB 2.522 35.043 32.500 0.034 0.000 1.204 454 K HN 0.711 nan 8.250 nan 0.000 0.427 455 A N 1.370 124.228 122.820 0.064 0.000 2.486 455 A HA 0.911 5.241 4.320 0.018 0.000 0.300 455 A C -0.673 176.970 177.584 0.098 0.000 1.048 455 A CA -0.344 51.746 52.037 0.089 0.000 0.696 455 A CB 1.975 21.036 19.000 0.100 0.000 1.278 455 A HN 0.810 nan 8.150 nan 0.000 0.405 456 G N -0.368 108.511 108.800 0.132 0.000 2.348 456 G HA2 0.691 4.662 3.960 0.018 0.000 0.296 456 G HA3 0.691 4.662 3.960 0.018 0.000 0.296 456 G C -1.377 173.678 174.900 0.259 0.000 1.258 456 G CA 0.346 45.530 45.100 0.140 0.000 0.868 456 G HN 2.161 nan 8.290 nan 0.000 0.488 457 Y N -2.864 117.503 120.300 0.113 0.000 2.713 457 Y HA 0.793 5.354 4.550 0.019 0.000 0.335 457 Y C -1.351 174.618 175.900 0.115 0.000 1.222 457 Y CA -1.536 56.654 58.100 0.150 0.000 1.061 457 Y CB 1.381 39.990 38.460 0.247 0.000 1.314 457 Y HN 0.724 nan 8.280 nan 0.000 0.453 458 V N 1.681 121.772 119.914 0.295 0.000 2.686 458 V HA 0.731 4.862 4.120 0.018 0.000 0.306 458 V C -0.438 175.777 176.094 0.202 0.000 1.065 458 V CA 0.044 62.415 62.300 0.119 0.000 0.894 458 V CB 1.695 33.526 31.823 0.013 0.000 1.004 458 V HN 1.156 nan 8.190 nan 0.000 0.424 459 T N 0.481 115.075 114.554 0.067 0.000 2.907 459 T HA 0.334 4.695 4.350 0.018 0.000 0.290 459 T C 1.061 175.724 174.700 -0.062 0.000 1.066 459 T CA -0.176 61.908 62.100 -0.026 0.000 1.012 459 T CB 1.829 70.450 68.868 -0.411 0.000 1.184 459 T HN 0.644 nan 8.240 nan 0.000 0.522 460 N N 1.957 120.636 118.700 -0.034 0.000 2.069 460 N HA -0.183 4.568 4.740 0.018 0.000 0.191 460 N C 1.170 176.647 175.510 -0.054 0.000 1.031 460 N CA 1.198 54.227 53.050 -0.035 0.000 0.852 460 N CB -0.673 37.821 38.487 0.012 0.000 1.018 460 N HN 0.708 nan 8.380 nan 0.000 0.423 461 R N 0.637 121.094 120.500 -0.071 0.000 2.514 461 R HA 0.125 4.476 4.340 0.018 0.000 0.216 461 R C 1.244 177.512 176.300 -0.052 0.000 1.295 461 R CA 0.416 56.483 56.100 -0.056 0.000 1.246 461 R CB -0.745 29.520 30.300 -0.058 0.000 1.057 461 R HN 0.573 nan 8.270 nan 0.000 0.490 462 G N 1.150 109.916 108.800 -0.057 0.000 2.480 462 G HA2 -0.433 3.538 3.960 0.018 0.000 0.246 462 G HA3 -0.433 3.538 3.960 0.018 0.000 0.246 462 G C 0.465 175.337 174.900 -0.046 0.000 1.073 462 G CA 0.327 45.397 45.100 -0.049 0.000 0.643 462 G HN 0.476 nan 8.290 nan 0.000 0.525 463 R N 1.792 122.268 120.500 -0.038 0.000 2.587 463 R HA 0.264 4.614 4.340 0.018 0.000 0.268 463 R C 0.699 177.003 176.300 0.006 0.000 0.978 463 R CA 1.781 57.883 56.100 0.004 0.000 1.097 463 R CB -0.042 30.275 30.300 0.027 0.000 0.917 463 R HN 0.844 nan 8.270 nan 0.000 0.414 464 Q N 1.471 121.234 119.800 -0.062 0.000 2.841 464 Q HA 0.448 4.798 4.340 0.018 0.000 0.309 464 Q C -1.881 173.816 176.000 -0.505 0.000 0.868 464 Q CA -1.192 54.368 55.803 -0.406 0.000 0.760 464 Q CB 1.505 30.079 28.738 -0.274 0.000 1.454 464 Q HN 0.539 nan 8.270 nan 0.000 0.449 465 K N 0.618 120.583 120.400 -0.725 0.000 2.688 465 K HA 0.422 4.752 4.320 0.018 0.000 0.270 465 K C -2.140 174.287 176.600 -0.287 0.000 1.013 465 K CA -0.434 55.626 56.287 -0.379 0.000 0.924 465 K CB 2.172 34.550 32.500 -0.203 0.000 1.378 465 K HN 0.517 nan 8.250 nan 0.000 0.402 466 V N 2.549 122.388 119.914 -0.125 0.000 2.960 466 V HA 0.764 4.895 4.120 0.018 0.000 0.315 466 V C -0.714 175.376 176.094 -0.008 0.000 1.087 466 V CA -0.779 61.490 62.300 -0.053 0.000 0.982 466 V CB 1.985 33.783 31.823 -0.042 0.000 1.039 466 V HN 0.550 nan 8.190 nan 0.000 0.437 467 V N 0.687 120.613 119.914 0.021 0.000 3.000 467 V HA 0.415 4.546 4.120 0.018 0.000 0.300 467 V C -0.407 175.708 176.094 0.035 0.000 1.251 467 V CA -0.464 61.855 62.300 0.032 0.000 0.972 467 V CB 2.673 34.527 31.823 0.052 0.000 1.065 467 V HN 0.931 nan 8.190 nan 0.000 0.431 468 T N 5.447 120.019 114.554 0.030 0.000 2.837 468 T HA 0.766 5.127 4.350 0.018 0.000 0.285 468 T C -0.485 174.234 174.700 0.031 0.000 0.984 468 T CA -0.181 61.936 62.100 0.028 0.000 1.049 468 T CB 0.632 69.511 68.868 0.020 0.000 0.947 468 T HN 0.400 nan 8.240 nan 0.000 0.472 469 L N 2.377 123.618 121.223 0.030 0.000 2.333 469 L HA 0.770 5.121 4.340 0.018 0.000 0.263 469 L C 0.355 177.239 176.870 0.022 0.000 1.014 469 L CA -1.169 53.689 54.840 0.029 0.000 0.820 469 L CB 2.386 44.466 42.059 0.035 0.000 1.352 469 L HN 0.681 nan 8.230 nan 0.000 0.421 470 T N -3.786 110.779 114.554 0.019 0.000 2.916 470 T HA 0.360 4.721 4.350 0.018 0.000 0.292 470 T C -0.123 174.584 174.700 0.013 0.000 1.055 470 T CA -0.559 61.550 62.100 0.015 0.000 1.009 470 T CB 1.758 70.634 68.868 0.013 0.000 1.118 470 T HN 0.691 nan 8.240 nan 0.000 0.497 471 D N -0.005 120.401 120.400 0.010 0.000 2.692 471 D HA -0.173 4.478 4.640 0.018 0.000 0.233 471 D C 0.086 176.390 176.300 0.006 0.000 1.172 471 D CA 1.659 55.663 54.000 0.007 0.000 0.636 471 D CB -1.007 39.797 40.800 0.006 0.000 1.028 471 D HN 0.861 nan 8.370 nan 0.000 0.419 472 T N -1.704 112.854 114.554 0.008 0.000 2.678 472 T HA 0.833 5.194 4.350 0.018 0.000 0.260 472 T C 0.015 174.715 174.700 -0.000 0.000 0.932 472 T CA 0.566 62.670 62.100 0.007 0.000 1.043 472 T CB 1.430 70.307 68.868 0.016 0.000 1.413 472 T HN 0.288 nan 8.240 nan 0.000 0.568 473 T N -1.429 113.122 114.554 -0.005 0.000 2.681 473 T HA 0.426 4.787 4.350 0.018 0.000 0.296 473 T C 0.877 175.569 174.700 -0.013 0.000 1.157 473 T CA -0.799 61.291 62.100 -0.017 0.000 1.025 473 T CB 0.768 69.609 68.868 -0.044 0.000 1.441 473 T HN 0.550 nan 8.240 nan 0.000 0.504 474 N N 0.098 118.785 118.700 -0.023 0.000 2.043 474 N HA -0.159 4.592 4.740 0.018 0.000 0.193 474 N C 1.963 177.462 175.510 -0.019 0.000 1.037 474 N CA 1.476 54.521 53.050 -0.008 0.000 0.851 474 N CB -0.121 38.361 38.487 -0.009 0.000 1.027 474 N HN 0.595 nan 8.380 nan 0.000 0.422 475 Q N 0.555 120.291 119.800 -0.107 0.000 2.167 475 Q HA -0.081 4.270 4.340 0.018 0.000 0.202 475 Q C 1.569 177.568 176.000 -0.002 0.000 0.970 475 Q CA 0.911 56.617 55.803 -0.162 0.000 0.855 475 Q CB 0.037 28.366 28.738 -0.681 0.000 0.911 475 Q HN 0.320 nan 8.270 nan 0.000 0.438 476 K N 0.284 120.679 120.400 -0.008 0.000 2.167 476 K HA -0.066 4.265 4.320 0.018 0.000 0.203 476 K C 2.347 178.985 176.600 0.062 0.000 1.052 476 K CA 1.609 57.921 56.287 0.041 0.000 0.956 476 K CB 0.048 32.560 32.500 0.019 0.000 0.735 476 K HN 0.323 nan 8.250 nan 0.000 0.451 477 T N -0.057 114.530 114.554 0.055 0.000 2.770 477 T HA -0.066 4.295 4.350 0.018 0.000 0.263 477 T C 1.685 176.441 174.700 0.093 0.000 1.039 477 T CA 0.669 62.811 62.100 0.070 0.000 1.142 477 T CB -0.163 68.740 68.868 0.059 0.000 0.868 477 T HN 0.065 nan 8.240 nan 0.000 0.435 478 E N 1.460 121.719 120.200 0.098 0.000 2.130 478 E HA -0.061 4.300 4.350 0.018 0.000 0.196 478 E C 2.284 178.961 176.600 0.128 0.000 0.998 478 E CA 0.921 57.393 56.400 0.120 0.000 0.806 478 E CB -0.434 29.351 29.700 0.142 0.000 0.738 478 E HN 0.511 nan 8.360 nan 0.000 0.459 479 L N 0.508 121.815 121.223 0.139 0.000 2.109 479 L HA -0.194 4.157 4.340 0.018 0.000 0.207 479 L C 2.723 179.664 176.870 0.118 0.000 1.086 479 L CA 0.812 55.727 54.840 0.124 0.000 0.760 479 L CB -0.249 41.891 42.059 0.136 0.000 0.910 479 L HN 0.097 nan 8.230 nan 0.000 0.437 480 Q N 0.357 120.229 119.800 0.120 0.000 2.077 480 Q HA -0.235 4.116 4.340 0.018 0.000 0.206 480 Q C 2.192 178.294 176.000 0.170 0.000 0.989 480 Q CA 2.373 58.264 55.803 0.147 0.000 0.853 480 Q CB -0.362 28.448 28.738 0.121 0.000 0.907 480 Q HN 0.455 nan 8.270 nan 0.000 0.418 481 A N 0.180 123.086 122.820 0.143 0.000 1.883 481 A HA -0.193 4.138 4.320 0.018 0.000 0.217 481 A C 2.171 179.807 177.584 0.086 0.000 1.186 481 A CA 1.736 53.863 52.037 0.150 0.000 0.624 481 A CB -0.902 18.191 19.000 0.154 0.000 0.822 481 A HN 0.503 nan 8.150 nan 0.000 0.444 482 I N -1.947 118.664 120.570 0.068 0.000 2.361 482 I HA -0.256 3.925 4.170 0.018 0.000 0.251 482 I C 2.454 178.565 176.117 -0.009 0.000 1.133 482 I CA 1.529 62.829 61.300 0.000 0.000 1.413 482 I CB -0.364 37.645 38.000 0.014 0.000 1.073 482 I HN 0.539 nan 8.210 nan 0.000 0.424 483 Y N 1.740 121.998 120.300 -0.071 0.000 2.133 483 Y HA -0.187 4.373 4.550 0.017 0.000 0.287 483 Y C 2.280 178.112 175.900 -0.113 0.000 1.134 483 Y CA 1.372 59.421 58.100 -0.084 0.000 1.133 483 Y CB -0.540 37.897 38.460 -0.038 0.000 0.987 483 Y HN -0.014 nan 8.280 nan 0.000 0.502 484 L N -0.131 120.986 121.223 -0.176 0.000 1.990 484 L HA -0.324 4.027 4.340 0.018 0.000 0.213 484 L C 2.800 179.404 176.870 -0.444 0.000 1.072 484 L CA 1.608 56.309 54.840 -0.231 0.000 0.755 484 L CB -1.269 40.846 42.059 0.093 0.000 0.889 484 L HN 0.304 nan 8.230 nan 0.000 0.432 485 A N 0.048 122.535 122.820 -0.555 0.000 1.903 485 A HA -0.238 4.093 4.320 0.018 0.000 0.219 485 A C 2.218 179.207 177.584 -0.993 0.000 1.191 485 A CA 1.945 53.339 52.037 -1.072 0.000 0.638 485 A CB -0.939 17.601 19.000 -0.766 0.000 0.823 485 A HN 0.414 nan 8.150 nan 0.000 0.451 486 L N -0.938 119.932 121.223 -0.588 0.000 2.362 486 L HA -0.204 4.146 4.340 0.018 0.000 0.219 486 L C 2.766 179.385 176.870 -0.417 0.000 1.134 486 L CA 1.072 55.650 54.840 -0.438 0.000 0.807 486 L CB -0.311 41.602 42.059 -0.244 0.000 0.927 486 L HN 0.534 nan 8.230 nan 0.000 0.447 487 Q N -0.458 119.042 119.800 -0.500 0.000 2.063 487 Q HA -0.063 4.288 4.340 0.018 0.000 0.194 487 Q C 0.579 176.433 176.000 -0.243 0.000 0.974 487 Q CA 0.764 56.339 55.803 -0.381 0.000 0.827 487 Q CB 0.074 28.538 28.738 -0.457 0.000 0.902 487 Q HN 0.364 nan 8.270 nan 0.000 0.462 488 D N 1.622 121.890 120.400 -0.220 0.000 2.490 488 D HA 0.008 4.658 4.640 0.018 0.000 0.255 488 D C -0.250 176.070 176.300 0.033 0.000 1.248 488 D CA 0.235 54.222 54.000 -0.021 0.000 0.887 488 D CB -0.264 40.638 40.800 0.169 0.000 0.978 488 D HN 0.087 nan 8.370 nan 0.000 0.491 489 S N -1.922 113.693 115.700 -0.142 0.000 2.599 489 S HA 0.754 5.235 4.470 0.018 0.000 0.294 489 S C 0.545 175.138 174.600 -0.012 0.000 1.094 489 S CA -0.950 57.212 58.200 -0.064 0.000 0.931 489 S CB 2.261 65.174 63.200 -0.479 0.000 1.093 489 S HN 0.074 nan 8.310 nan 0.000 0.488 490 G N 0.056 108.893 108.800 0.062 0.000 2.553 490 G HA2 0.426 4.396 3.960 0.018 0.000 0.278 490 G HA3 0.426 4.396 3.960 0.018 0.000 0.278 490 G C 0.343 175.248 174.900 0.009 0.000 1.349 490 G CA -0.770 44.353 45.100 0.039 0.000 1.037 490 G HN 0.609 nan 8.290 nan 0.000 0.508 491 L N -0.506 120.726 121.223 0.015 0.000 2.465 491 L HA 0.156 4.506 4.340 0.018 0.000 0.224 491 L C 1.077 177.957 176.870 0.016 0.000 1.145 491 L CA 1.179 56.025 54.840 0.010 0.000 0.834 491 L CB -0.236 41.833 42.059 0.018 0.000 0.944 491 L HN 0.447 nan 8.230 nan 0.000 0.451 492 E N -1.185 119.032 120.200 0.029 0.000 2.246 492 E HA 0.591 4.952 4.350 0.018 0.000 0.266 492 E C -1.293 175.340 176.600 0.055 0.000 0.880 492 E CA -0.382 56.041 56.400 0.039 0.000 0.762 492 E CB 2.566 32.292 29.700 0.043 0.000 1.180 492 E HN -0.221 nan 8.360 nan 0.000 0.416 493 V N 2.196 122.141 119.914 0.051 0.000 3.130 493 V HA 0.472 4.602 4.120 0.018 0.000 0.310 493 V C -0.707 175.446 176.094 0.098 0.000 1.158 493 V CA -1.135 61.209 62.300 0.073 0.000 1.029 493 V CB 2.495 34.305 31.823 -0.021 0.000 1.057 493 V HN 0.603 nan 8.190 nan 0.000 0.436 494 N N 2.044 120.822 118.700 0.130 0.000 2.346 494 N HA 0.681 5.432 4.740 0.018 0.000 0.289 494 N C -1.401 174.153 175.510 0.074 0.000 1.027 494 N CA -0.294 52.843 53.050 0.146 0.000 0.864 494 N CB 2.581 41.162 38.487 0.157 0.000 1.370 494 N HN 0.564 nan 8.380 nan 0.000 0.481 495 I N 1.426 121.990 120.570 -0.010 0.000 2.466 495 I HA 0.298 4.479 4.170 0.018 0.000 0.289 495 I C -0.115 175.930 176.117 -0.120 0.000 1.026 495 I CA -1.250 60.014 61.300 -0.059 0.000 1.078 495 I CB 2.192 40.139 38.000 -0.088 0.000 1.249 495 I HN 0.154 nan 8.210 nan 0.000 0.429 496 V N 2.675 122.482 119.914 -0.179 0.000 2.384 496 V HA 0.713 4.843 4.120 0.018 0.000 0.287 496 V C -0.389 175.644 176.094 -0.101 0.000 1.020 496 V CA 0.056 62.237 62.300 -0.198 0.000 0.850 496 V CB 1.474 33.069 31.823 -0.381 0.000 0.987 496 V HN 0.841 nan 8.190 nan 0.000 0.436 497 T N 2.446 116.973 114.554 -0.045 0.000 2.930 497 T HA 0.564 4.925 4.350 0.018 0.000 0.290 497 T C 0.215 174.896 174.700 -0.031 0.000 1.052 497 T CA 0.269 62.377 62.100 0.014 0.000 1.017 497 T CB 1.961 70.876 68.868 0.080 0.000 1.137 497 T HN 0.993 nan 8.240 nan 0.000 0.511 498 D N 0.120 120.519 120.400 -0.001 0.000 2.398 498 D HA 0.225 4.875 4.640 0.018 0.000 0.210 498 D C 0.336 176.840 176.300 0.340 0.000 1.094 498 D CA -0.213 53.743 54.000 -0.072 0.000 0.839 498 D CB 0.310 41.029 40.800 -0.136 0.000 0.963 498 D HN 0.244 nan 8.370 nan 0.000 0.506 499 S N 0.498 116.403 115.700 0.341 0.000 2.415 499 S HA 0.075 4.556 4.470 0.018 0.000 0.313 499 S C 1.110 175.846 174.600 0.227 0.000 1.067 499 S CA -0.518 57.860 58.200 0.297 0.000 1.099 499 S CB 0.641 63.972 63.200 0.218 0.000 0.991 499 S HN 0.133 nan 8.310 nan 0.000 0.491 500 Q N 2.838 122.707 119.800 0.115 0.000 2.152 500 Q HA -0.221 4.130 4.340 0.018 0.000 0.206 500 Q C 1.123 177.054 176.000 -0.114 0.000 0.985 500 Q CA 1.938 57.598 55.803 -0.238 0.000 0.863 500 Q CB -0.277 28.294 28.738 -0.277 0.000 0.904 500 Q HN 0.963 nan 8.270 nan 0.000 0.422 501 Y N 0.943 121.193 120.300 -0.084 0.000 2.036 501 Y HA -0.294 4.267 4.550 0.019 0.000 0.273 501 Y C 2.338 178.198 175.900 -0.067 0.000 1.135 501 Y CA 1.663 59.721 58.100 -0.070 0.000 1.106 501 Y CB -0.783 37.664 38.460 -0.022 0.000 0.976 501 Y HN 0.075 nan 8.280 nan 0.000 0.483 502 A N 0.766 123.564 122.820 -0.037 0.000 1.884 502 A HA -0.287 4.044 4.320 0.018 0.000 0.219 502 A C 2.233 179.704 177.584 -0.188 0.000 1.197 502 A CA 2.191 54.154 52.037 -0.124 0.000 0.637 502 A CB -1.607 17.426 19.000 0.055 0.000 0.827 502 A HN 0.639 nan 8.150 nan 0.000 0.450 503 L N -0.212 120.942 121.223 -0.115 0.000 1.952 503 L HA -0.163 4.188 4.340 0.018 0.000 0.231 503 L C 2.529 179.275 176.870 -0.208 0.000 1.088 503 L CA 2.982 57.741 54.840 -0.136 0.000 0.802 503 L CB -1.432 40.530 42.059 -0.161 0.000 0.903 503 L HN 0.392 nan 8.230 nan 0.000 0.439 504 G N -0.255 108.379 108.800 -0.276 0.000 2.624 504 G HA2 -0.369 3.602 3.960 0.018 0.000 0.221 504 G HA3 -0.369 3.602 3.960 0.018 0.000 0.221 504 G C 1.650 176.359 174.900 -0.319 0.000 1.169 504 G CA 1.709 46.619 45.100 -0.316 0.000 0.771 504 G HN 0.583 nan 8.290 nan 0.000 0.598 505 I N 0.438 120.748 120.570 -0.434 0.000 2.118 505 I HA -0.206 3.975 4.170 0.018 0.000 0.241 505 I C 2.731 178.713 176.117 -0.225 0.000 1.070 505 I CA 1.303 62.310 61.300 -0.488 0.000 1.327 505 I CB -0.269 37.387 38.000 -0.574 0.000 1.034 505 I HN 0.205 nan 8.210 nan 0.000 0.405 506 I N -0.214 120.265 120.570 -0.152 0.000 2.500 506 I HA -0.234 3.947 4.170 0.018 0.000 0.252 506 I C 2.478 178.622 176.117 0.045 0.000 1.142 506 I CA 0.707 61.996 61.300 -0.018 0.000 1.451 506 I CB -0.308 37.670 38.000 -0.038 0.000 1.093 506 I HN 0.205 nan 8.210 nan 0.000 0.430 507 Q N 1.344 121.130 119.800 -0.023 0.000 2.297 507 Q HA -0.100 4.251 4.340 0.018 0.000 0.208 507 Q C 1.788 177.855 176.000 0.111 0.000 0.981 507 Q CA 1.596 57.406 55.803 0.011 0.000 0.876 507 Q CB -0.224 28.471 28.738 -0.072 0.000 0.921 507 Q HN 0.529 nan 8.270 nan 0.000 0.446 508 A N -0.380 122.528 122.820 0.147 0.000 2.370 508 A HA 0.116 4.447 4.320 0.018 0.000 0.238 508 A C -0.341 177.457 177.584 0.356 0.000 1.289 508 A CA -0.089 52.156 52.037 0.346 0.000 0.885 508 A CB -0.275 18.974 19.000 0.415 0.000 0.961 508 A HN 0.419 nan 8.150 nan 0.000 0.499 509 Q N -0.842 119.123 119.800 0.274 0.000 2.423 509 Q HA -0.163 4.188 4.340 0.018 0.000 0.368 509 Q C -2.415 173.699 176.000 0.190 0.000 1.371 509 Q CA 0.189 56.135 55.803 0.240 0.000 1.106 509 Q CB -1.583 27.133 28.738 -0.036 0.000 1.263 509 Q HN 0.423 nan 8.270 nan 0.000 0.325 510 P HA 0.036 nan 4.420 nan 0.000 0.276 510 P C -0.040 177.383 177.300 0.205 0.000 1.244 510 P CA -0.056 63.164 63.100 0.200 0.000 0.801 510 P CB 0.681 32.491 31.700 0.183 0.000 1.006 511 D N -0.916 119.537 120.400 0.088 0.000 2.539 511 D HA 0.077 4.727 4.640 0.018 0.000 0.232 511 D C -0.295 175.934 176.300 -0.119 0.000 1.256 511 D CA -0.119 53.863 54.000 -0.031 0.000 0.810 511 D CB 0.009 40.755 40.800 -0.090 0.000 1.090 511 D HN 0.405 nan 8.370 nan 0.000 0.519 512 Q N -1.233 118.551 119.800 -0.027 0.000 2.386 512 Q HA 0.629 4.980 4.340 0.018 0.000 0.274 512 Q C -1.707 174.301 176.000 0.013 0.000 1.011 512 Q CA -0.817 54.963 55.803 -0.039 0.000 0.867 512 Q CB 2.043 30.759 28.738 -0.036 0.000 1.409 512 Q HN -0.022 nan 8.270 nan 0.000 0.395 513 S N 0.222 115.919 115.700 -0.005 0.000 2.636 513 S HA 0.315 4.796 4.470 0.018 0.000 0.266 513 S C -1.008 173.586 174.600 -0.010 0.000 1.147 513 S CA -0.412 57.796 58.200 0.013 0.000 0.815 513 S CB 1.701 64.929 63.200 0.047 0.000 1.119 513 S HN 0.682 nan 8.310 nan 0.000 0.470 514 E N 1.043 121.238 120.200 -0.008 0.000 2.476 514 E HA 0.213 4.574 4.350 0.018 0.000 0.196 514 E C -0.050 176.544 176.600 -0.010 0.000 1.029 514 E CA 0.121 56.513 56.400 -0.014 0.000 0.896 514 E CB 0.876 30.568 29.700 -0.014 0.000 1.012 514 E HN 0.346 nan 8.360 nan 0.000 0.475 515 S N 0.947 116.646 115.700 -0.001 0.000 2.438 515 S HA 0.095 4.576 4.470 0.018 0.000 0.293 515 S C 1.124 175.705 174.600 -0.033 0.000 1.141 515 S CA -0.421 57.777 58.200 -0.002 0.000 1.080 515 S CB 1.275 64.493 63.200 0.029 0.000 0.978 515 S HN 0.145 nan 8.310 nan 0.000 0.479 516 E N 4.417 124.589 120.200 -0.045 0.000 2.070 516 E HA -0.178 4.183 4.350 0.018 0.000 0.197 516 E C 1.664 178.191 176.600 -0.123 0.000 1.004 516 E CA 1.263 57.618 56.400 -0.076 0.000 0.805 516 E CB -0.095 29.565 29.700 -0.068 0.000 0.744 516 E HN 0.843 nan 8.360 nan 0.000 0.451 517 L N 0.386 121.540 121.223 -0.114 0.000 1.944 517 L HA -0.247 4.103 4.340 0.018 0.000 0.218 517 L C 2.570 179.335 176.870 -0.174 0.000 1.075 517 L CA 1.690 56.428 54.840 -0.171 0.000 0.767 517 L CB -0.480 41.531 42.059 -0.081 0.000 0.890 517 L HN 0.136 nan 8.230 nan 0.000 0.434 518 V N 0.360 120.229 119.914 -0.074 0.000 2.278 518 V HA -0.384 3.746 4.120 0.018 0.000 0.251 518 V C 2.336 178.382 176.094 -0.080 0.000 1.062 518 V CA 2.241 64.513 62.300 -0.047 0.000 1.038 518 V CB -0.953 30.882 31.823 0.020 0.000 0.646 518 V HN 0.539 nan 8.190 nan 0.000 0.447 519 N N -0.190 118.458 118.700 -0.087 0.000 2.061 519 N HA -0.243 4.508 4.740 0.018 0.000 0.193 519 N C 1.968 177.398 175.510 -0.133 0.000 1.030 519 N CA 1.964 54.954 53.050 -0.100 0.000 0.856 519 N CB -0.254 38.175 38.487 -0.097 0.000 1.023 519 N HN 0.645 nan 8.380 nan 0.000 0.424 520 Q N 0.414 120.093 119.800 -0.203 0.000 2.050 520 Q HA -0.068 4.283 4.340 0.018 0.000 0.202 520 Q C 2.300 178.206 176.000 -0.157 0.000 0.980 520 Q CA 0.969 56.617 55.803 -0.258 0.000 0.840 520 Q CB -0.082 28.299 28.738 -0.596 0.000 0.898 520 Q HN 0.439 nan 8.270 nan 0.000 0.424 521 I N 0.739 121.205 120.570 -0.172 0.000 2.127 521 I HA -0.330 3.851 4.170 0.018 0.000 0.241 521 I C 2.309 178.378 176.117 -0.079 0.000 1.075 521 I CA 1.255 62.539 61.300 -0.027 0.000 1.334 521 I CB -0.493 37.483 38.000 -0.040 0.000 1.040 521 I HN 0.229 nan 8.210 nan 0.000 0.405 522 I N 0.548 121.057 120.570 -0.102 0.000 2.074 522 I HA -0.362 3.819 4.170 0.018 0.000 0.238 522 I C 2.695 178.734 176.117 -0.131 0.000 1.037 522 I CA 1.589 62.816 61.300 -0.121 0.000 1.301 522 I CB -0.679 37.284 38.000 -0.062 0.000 1.016 522 I HN 0.296 nan 8.210 nan 0.000 0.400 523 E N 0.584 120.729 120.200 -0.093 0.000 2.048 523 E HA -0.278 4.082 4.350 0.018 0.000 0.202 523 E C 2.159 178.736 176.600 -0.038 0.000 1.021 523 E CA 1.437 57.799 56.400 -0.063 0.000 0.825 523 E CB -0.528 29.144 29.700 -0.046 0.000 0.756 523 E HN 0.528 nan 8.360 nan 0.000 0.454 524 Q N 0.414 120.209 119.800 -0.009 0.000 2.096 524 Q HA -0.157 4.194 4.340 0.018 0.000 0.208 524 Q C 2.605 178.556 176.000 -0.081 0.000 0.993 524 Q CA 1.055 56.852 55.803 -0.010 0.000 0.862 524 Q CB -0.618 28.147 28.738 0.046 0.000 0.915 524 Q HN 0.361 nan 8.270 nan 0.000 0.416 525 L N 0.153 121.275 121.223 -0.167 0.000 2.013 525 L HA -0.229 4.122 4.340 0.018 0.000 0.212 525 L C 2.413 179.153 176.870 -0.216 0.000 1.073 525 L CA 1.143 55.795 54.840 -0.314 0.000 0.753 525 L CB -0.538 41.104 42.059 -0.695 0.000 0.890 525 L HN 0.221 nan 8.230 nan 0.000 0.432 526 I N -0.648 119.862 120.570 -0.100 0.000 2.361 526 I HA -0.292 3.888 4.170 0.018 0.000 0.251 526 I C 2.414 178.589 176.117 0.098 0.000 1.133 526 I CA 1.238 62.612 61.300 0.124 0.000 1.413 526 I CB -0.433 37.704 38.000 0.229 0.000 1.073 526 I HN 0.218 nan 8.210 nan 0.000 0.424 527 K N 1.071 121.493 120.400 0.037 0.000 2.002 527 K HA -0.075 4.256 4.320 0.018 0.000 0.209 527 K C 0.828 177.444 176.600 0.026 0.000 1.048 527 K CA 0.843 57.150 56.287 0.034 0.000 0.930 527 K CB -0.124 32.383 32.500 0.010 0.000 0.714 527 K HN 0.124 nan 8.250 nan 0.000 0.438 528 K N 1.342 121.741 120.400 -0.001 0.000 2.457 528 K HA -0.097 4.234 4.320 0.018 0.000 0.269 528 K C 0.965 177.585 176.600 0.033 0.000 0.969 528 K CA 0.549 56.836 56.287 0.001 0.000 0.921 528 K CB 0.371 32.855 32.500 -0.026 0.000 0.940 528 K HN 0.118 nan 8.250 nan 0.000 0.517 529 E N 0.849 121.069 120.200 0.034 0.000 2.340 529 E HA 0.063 4.424 4.350 0.018 0.000 0.198 529 E C -0.328 176.305 176.600 0.054 0.000 0.961 529 E CA 0.600 57.028 56.400 0.046 0.000 0.905 529 E CB 0.589 30.312 29.700 0.037 0.000 0.884 529 E HN 0.330 nan 8.360 nan 0.000 0.491 530 K N 0.190 120.620 120.400 0.051 0.000 2.616 530 K HA 0.340 4.671 4.320 0.018 0.000 0.255 530 K C -1.623 175.018 176.600 0.069 0.000 0.995 530 K CA -0.290 56.036 56.287 0.065 0.000 0.860 530 K CB 2.445 34.979 32.500 0.056 0.000 1.264 530 K HN -0.235 nan 8.250 nan 0.000 0.451 531 V N 3.486 123.455 119.914 0.091 0.000 2.638 531 V HA 0.420 4.551 4.120 0.018 0.000 0.306 531 V C -1.399 174.790 176.094 0.158 0.000 1.052 531 V CA -0.949 61.402 62.300 0.087 0.000 0.885 531 V CB 1.658 33.493 31.823 0.020 0.000 0.999 531 V HN 0.688 nan 8.190 nan 0.000 0.424 532 Y N 5.401 125.708 120.300 0.012 0.000 2.338 532 Y HA 0.782 5.342 4.550 0.017 0.000 0.333 532 Y C -1.159 174.744 175.900 0.004 0.000 0.968 532 Y CA -1.062 57.048 58.100 0.017 0.000 1.123 532 Y CB 1.802 40.270 38.460 0.014 0.000 1.165 532 Y HN 0.641 nan 8.280 nan 0.000 0.452 533 L N 5.774 126.682 121.223 -0.525 0.000 2.334 533 L HA 0.991 5.342 4.340 0.018 0.000 0.276 533 L C -1.175 175.309 176.870 -0.643 0.000 1.014 533 L CA -0.363 54.232 54.840 -0.408 0.000 0.815 533 L CB 1.495 43.430 42.059 -0.207 0.000 1.268 533 L HN 0.758 nan 8.230 nan 0.000 0.428 534 A N 3.483 126.082 122.820 -0.367 0.000 2.515 534 A HA 0.736 5.067 4.320 0.018 0.000 0.296 534 A C -2.249 175.338 177.584 0.005 0.000 1.094 534 A CA -0.532 51.369 52.037 -0.226 0.000 0.718 534 A CB 0.981 19.896 19.000 -0.142 0.000 1.307 534 A HN 0.820 nan 8.150 nan 0.000 0.408 535 W N 1.252 122.484 121.300 -0.114 0.000 2.702 535 W HA 0.610 5.281 4.660 0.018 0.000 0.331 535 W C -1.175 175.321 176.519 -0.037 0.000 1.049 535 W CA -0.487 56.814 57.345 -0.073 0.000 1.230 535 W CB 1.997 31.414 29.460 -0.071 0.000 1.408 535 W HN 0.939 nan 8.180 nan 0.000 0.492 536 V N 3.987 123.221 119.914 -1.133 0.000 2.841 536 V HA 0.697 4.827 4.120 0.018 0.000 0.310 536 V C -2.440 172.645 176.094 -1.682 0.000 1.090 536 V CA -2.826 58.801 62.300 -1.121 0.000 0.930 536 V CB 1.584 33.119 31.823 -0.480 0.000 1.014 536 V HN 0.535 nan 8.190 nan 0.000 0.425 537 P HA 0.121 nan 4.420 nan 0.000 0.267 537 P C 0.801 177.843 177.300 -0.429 0.000 1.201 537 P CA 0.813 63.449 63.100 -0.774 0.000 0.775 537 P CB 0.848 32.351 31.700 -0.328 0.000 0.854 538 A N 3.760 126.428 122.820 -0.254 0.000 2.021 538 A HA -0.186 4.145 4.320 0.018 0.000 0.206 538 A C 1.040 178.379 177.584 -0.408 0.000 1.210 538 A CA 1.337 53.153 52.037 -0.369 0.000 0.733 538 A CB -1.780 16.949 19.000 -0.452 0.000 0.839 538 A HN 0.690 nan 8.150 nan 0.000 0.495 539 H N 0.369 119.432 119.070 -0.012 0.000 2.745 539 H HA 0.512 5.079 4.556 0.018 0.000 0.235 539 H C -0.610 174.707 175.328 -0.018 0.000 1.815 539 H CA 0.043 56.084 56.048 -0.011 0.000 1.321 539 H CB -0.185 29.578 29.762 0.003 0.000 1.716 539 H HN 0.214 nan 8.280 nan 0.000 0.546 540 K N -0.251 120.168 120.400 0.032 0.000 2.346 540 K HA 0.432 4.763 4.320 0.018 0.000 0.238 540 K C 1.212 177.817 176.600 0.008 0.000 1.039 540 K CA -0.708 55.587 56.287 0.014 0.000 0.861 540 K CB 1.073 33.557 32.500 -0.026 0.000 1.278 540 K HN 0.379 nan 8.250 nan 0.000 0.460 541 G N 0.626 109.426 108.800 0.001 0.000 3.332 541 G HA2 0.139 4.110 3.960 0.018 0.000 0.242 541 G HA3 0.139 4.110 3.960 0.018 0.000 0.242 541 G C -0.184 174.707 174.900 -0.015 0.000 1.276 541 G CA -0.087 45.010 45.100 -0.006 0.000 0.988 541 G HN 0.390 nan 8.290 nan 0.000 0.517 542 I N 2.469 123.028 120.570 -0.018 0.000 2.406 542 I HA 0.137 4.318 4.170 0.018 0.000 0.293 542 I C 1.555 177.664 176.117 -0.013 0.000 1.101 542 I CA -0.386 60.905 61.300 -0.015 0.000 1.334 542 I CB 0.271 38.253 38.000 -0.030 0.000 1.421 542 I HN 0.157 nan 8.210 nan 0.000 0.513 543 G N 4.353 113.132 108.800 -0.035 0.000 2.552 543 G HA2 0.129 4.100 3.960 0.018 0.000 0.228 543 G HA3 0.129 4.100 3.960 0.018 0.000 0.228 543 G C 1.147 175.903 174.900 -0.241 0.000 1.150 543 G CA 0.262 45.290 45.100 -0.120 0.000 0.857 543 G HN 1.130 nan 8.290 nan 0.000 0.512 544 G N 1.962 110.489 108.800 -0.455 0.000 2.855 544 G HA2 -0.475 3.496 3.960 0.018 0.000 0.231 544 G HA3 -0.475 3.496 3.960 0.018 0.000 0.231 544 G C 1.546 176.381 174.900 -0.108 0.000 1.242 544 G CA 1.364 46.023 45.100 -0.734 0.000 0.789 544 G HN 1.163 nan 8.290 nan 0.000 0.517 545 N N 1.786 120.532 118.700 0.077 0.000 2.216 545 N HA 0.004 4.754 4.740 0.018 0.000 0.183 545 N C 2.147 177.677 175.510 0.033 0.000 1.017 545 N CA 2.090 55.198 53.050 0.097 0.000 0.861 545 N CB -0.367 38.154 38.487 0.058 0.000 0.986 545 N HN 0.801 nan 8.380 nan 0.000 0.428 546 E N -0.574 119.627 120.200 0.001 0.000 2.268 546 E HA -0.192 4.169 4.350 0.018 0.000 0.195 546 E C 1.374 177.973 176.600 -0.003 0.000 0.995 546 E CA 0.707 57.111 56.400 0.006 0.000 0.836 546 E CB -0.118 29.575 29.700 -0.011 0.000 0.763 546 E HN 0.375 nan 8.360 nan 0.000 0.491 547 Q N 1.012 120.795 119.800 -0.029 0.000 2.020 547 Q HA -0.091 4.260 4.340 0.018 0.000 0.198 547 Q C 2.777 178.775 176.000 -0.004 0.000 0.974 547 Q CA 1.964 57.745 55.803 -0.037 0.000 0.829 547 Q CB -0.647 28.040 28.738 -0.085 0.000 0.894 547 Q HN 0.490 nan 8.270 nan 0.000 0.433 548 V N -0.406 119.524 119.914 0.027 0.000 2.626 548 V HA -0.137 3.994 4.120 0.018 0.000 0.252 548 V C 1.934 178.061 176.094 0.055 0.000 1.067 548 V CA 2.022 64.354 62.300 0.053 0.000 1.081 548 V CB -0.618 31.271 31.823 0.110 0.000 0.686 548 V HN 0.122 nan 8.190 nan 0.000 0.468 549 D N 0.744 121.181 120.400 0.060 0.000 2.309 549 D HA -0.149 4.502 4.640 0.018 0.000 0.212 549 D C 2.072 178.408 176.300 0.059 0.000 0.968 549 D CA 1.235 55.286 54.000 0.085 0.000 0.882 549 D CB 0.111 40.980 40.800 0.115 0.000 0.918 549 D HN 0.573 nan 8.370 nan 0.000 0.503 550 K N -0.540 119.879 120.400 0.031 0.000 2.166 550 K HA 0.110 4.441 4.320 0.018 0.000 0.201 550 K C 2.264 178.869 176.600 0.008 0.000 1.052 550 K CA 0.131 56.426 56.287 0.013 0.000 0.969 550 K CB 0.317 32.816 32.500 -0.002 0.000 0.761 550 K HN 0.115 nan 8.250 nan 0.000 0.459 551 L N 1.135 122.362 121.223 0.006 0.000 2.109 551 L HA -0.065 4.285 4.340 0.018 0.000 0.207 551 L C 1.820 178.696 176.870 0.010 0.000 1.086 551 L CA 0.736 55.575 54.840 -0.002 0.000 0.760 551 L CB -0.295 41.753 42.059 -0.018 0.000 0.910 551 L HN 0.048 nan 8.230 nan 0.000 0.437 552 V N -4.594 115.337 119.914 0.029 0.000 3.416 552 V HA 0.202 4.333 4.120 0.018 0.000 0.334 552 V C 0.361 176.478 176.094 0.038 0.000 1.271 552 V CA 0.007 62.330 62.300 0.039 0.000 1.274 552 V CB -0.228 31.631 31.823 0.059 0.000 1.153 552 V HN 0.255 nan 8.190 nan 0.000 0.433 553 S N 0.678 116.393 115.700 0.025 0.000 2.689 553 S HA 0.784 5.264 4.470 0.018 0.000 0.151 553 S C -0.081 174.522 174.600 0.006 0.000 1.155 553 S CA 0.195 58.406 58.200 0.017 0.000 1.144 553 S CB 0.839 64.050 63.200 0.018 0.000 1.526 553 S HN 1.039 nan 8.310 nan 0.000 0.419 554 A N 0.000 122.822 122.820 0.004 0.000 2.254 554 A HA 0.000 4.331 4.320 0.018 0.000 0.244 554 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 554 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486