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 1axy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 E N 3.930 124.147 120.200 0.030 0.000 2.046 2 E HA 0.636 4.960 4.350 -0.043 0.000 0.279 2 E C -0.562 176.070 176.600 0.053 0.000 0.989 2 E CA -0.199 56.236 56.400 0.058 0.000 0.798 2 E CB 1.161 30.906 29.700 0.074 0.000 1.086 2 E HN 0.802 nan 8.360 nan 0.000 0.399 3 T N 4.406 118.998 114.554 0.063 0.000 2.888 3 T HA 0.581 4.905 4.350 -0.043 0.000 0.284 3 T C -0.557 174.198 174.700 0.092 0.000 1.017 3 T CA -0.602 61.532 62.100 0.057 0.000 1.022 3 T CB 1.082 69.966 68.868 0.027 0.000 1.013 3 T HN 0.494 nan 8.240 nan 0.000 0.465 4 I N 2.103 122.733 120.570 0.100 0.000 2.692 4 I HA 0.626 4.770 4.170 -0.043 0.000 0.293 4 I C -1.230 174.945 176.117 0.097 0.000 1.200 4 I CA -0.248 61.144 61.300 0.154 0.000 1.036 4 I CB 1.647 39.804 38.000 0.261 0.000 1.258 4 I HN 0.850 nan 8.210 nan 0.000 0.421 5 S N 5.948 121.686 115.700 0.063 0.000 2.547 5 S HA 0.823 5.267 4.470 -0.043 0.000 0.270 5 S C -1.138 173.419 174.600 -0.071 0.000 1.150 5 S CA -0.670 57.482 58.200 -0.081 0.000 0.850 5 S CB 1.950 65.071 63.200 -0.132 0.000 1.118 5 S HN 0.798 nan 8.310 nan 0.000 0.461 6 F N -1.490 118.280 119.950 -0.301 0.000 2.668 6 F HA 0.903 5.407 4.527 -0.038 0.000 0.309 6 F C -0.818 174.678 175.800 -0.506 0.000 1.117 6 F CA -0.786 56.917 58.000 -0.495 0.000 0.951 6 F CB 1.489 40.010 39.000 -0.799 0.000 1.323 6 F HN 0.790 nan 8.300 nan 0.000 0.451 7 S N 1.684 117.174 115.700 -0.349 0.000 2.652 7 S HA 0.661 5.105 4.470 -0.043 0.000 0.273 7 S C -2.136 172.224 174.600 -0.400 0.000 1.172 7 S CA -0.379 57.649 58.200 -0.288 0.000 1.009 7 S CB 0.202 63.287 63.200 -0.191 0.000 1.094 7 S HN 0.553 nan 8.310 nan 0.000 0.471 8 F N 3.287 123.279 119.950 0.070 0.000 2.325 8 F HA 0.385 4.880 4.527 -0.054 0.000 0.369 8 F C 1.516 177.208 175.800 -0.180 0.000 1.095 8 F CA -0.600 57.337 58.000 -0.106 0.000 1.082 8 F CB 1.634 40.479 39.000 -0.259 0.000 1.289 8 F HN 0.533 nan 8.300 nan 0.000 0.462 9 S N 1.329 117.036 115.700 0.011 0.000 2.423 9 S HA -0.074 4.370 4.470 -0.043 0.000 0.231 9 S C 0.469 175.049 174.600 -0.033 0.000 1.014 9 S CA 0.828 59.031 58.200 0.006 0.000 0.965 9 S CB -0.353 62.855 63.200 0.012 0.000 0.785 9 S HN 0.786 nan 8.310 nan 0.000 0.495 10 E N -0.927 119.199 120.200 -0.123 0.000 2.437 10 E HA 0.448 4.772 4.350 -0.043 0.000 0.280 10 E C -1.749 174.659 176.600 -0.321 0.000 1.044 10 E CA -0.924 55.381 56.400 -0.158 0.000 0.826 10 E CB 0.562 30.282 29.700 0.033 0.000 1.358 10 E HN 0.065 nan 8.360 nan 0.000 0.459 11 F N 0.822 120.856 119.950 0.141 0.000 2.450 11 F HA 0.319 4.817 4.527 -0.048 0.000 0.332 11 F C 0.150 175.981 175.800 0.052 0.000 1.093 11 F CA -0.709 57.325 58.000 0.056 0.000 1.003 11 F CB 1.755 40.742 39.000 -0.022 0.000 1.151 11 F HN 0.408 nan 8.300 nan 0.000 0.474 12 E N 2.465 122.786 120.200 0.201 0.000 2.158 12 E HA 0.514 4.838 4.350 -0.043 0.000 0.271 12 E C -3.008 173.651 176.600 0.097 0.000 0.911 12 E CA -2.496 53.983 56.400 0.132 0.000 0.767 12 E CB 1.435 31.203 29.700 0.113 0.000 1.120 12 E HN 0.201 nan 8.360 nan 0.000 0.405 13 P HA 0.059 nan 4.420 nan 0.000 0.266 13 P C 0.778 178.097 177.300 0.031 0.000 1.195 13 P CA 1.115 64.238 63.100 0.039 0.000 0.768 13 P CB 0.727 32.446 31.700 0.032 0.000 0.838 14 G N 1.695 110.503 108.800 0.014 0.000 2.225 14 G HA2 -0.277 3.657 3.960 -0.043 0.000 0.254 14 G HA3 -0.277 3.657 3.960 -0.043 0.000 0.254 14 G C 0.520 175.429 174.900 0.015 0.000 0.988 14 G CA -0.169 44.937 45.100 0.011 0.000 0.625 14 G HN 0.753 nan 8.290 nan 0.000 0.527 15 N N 1.399 120.116 118.700 0.028 0.000 2.357 15 N HA 0.118 4.832 4.740 -0.043 0.000 0.257 15 N C 0.719 176.238 175.510 0.015 0.000 1.250 15 N CA 1.123 54.199 53.050 0.043 0.000 0.862 15 N CB 0.518 39.043 38.487 0.063 0.000 1.066 15 N HN 0.440 nan 8.380 nan 0.000 0.468 16 D N 1.910 122.322 120.400 0.019 0.000 2.358 16 D HA 0.039 4.653 4.640 -0.043 0.000 0.224 16 D C 0.033 176.316 176.300 -0.029 0.000 1.123 16 D CA -0.013 53.980 54.000 -0.013 0.000 0.833 16 D CB -0.211 40.579 40.800 -0.017 0.000 0.946 16 D HN 0.327 nan 8.370 nan 0.000 0.505 17 N N -0.009 118.700 118.700 0.014 0.000 2.280 17 N HA 0.173 4.887 4.740 -0.043 0.000 0.192 17 N C -0.246 175.238 175.510 -0.044 0.000 1.109 17 N CA 0.141 53.198 53.050 0.012 0.000 0.855 17 N CB 1.159 39.799 38.487 0.255 0.000 0.974 17 N HN 0.302 nan 8.380 nan 0.000 0.482 18 L N 0.250 121.435 121.223 -0.064 0.000 2.408 18 L HA 0.371 4.685 4.340 -0.043 0.000 0.268 18 L C -0.458 176.362 176.870 -0.083 0.000 0.986 18 L CA -0.544 54.249 54.840 -0.079 0.000 0.820 18 L CB 2.381 44.363 42.059 -0.127 0.000 1.303 18 L HN -0.252 nan 8.230 nan 0.000 0.411 19 T N 3.898 118.407 114.554 -0.076 0.000 2.753 19 T HA 0.452 4.776 4.350 -0.043 0.000 0.297 19 T C -0.276 174.381 174.700 -0.072 0.000 0.981 19 T CA -0.450 61.606 62.100 -0.073 0.000 0.956 19 T CB 0.600 69.426 68.868 -0.071 0.000 0.936 19 T HN 0.056 nan 8.240 nan 0.000 0.463 20 L N 4.191 125.366 121.223 -0.080 0.000 2.292 20 L HA 0.435 4.749 4.340 -0.043 0.000 0.284 20 L C 0.443 177.267 176.870 -0.077 0.000 1.065 20 L CA 0.148 54.934 54.840 -0.090 0.000 0.806 20 L CB 0.904 42.905 42.059 -0.097 0.000 1.175 20 L HN 0.613 nan 8.230 nan 0.000 0.431 21 Q N 1.164 120.917 119.800 -0.079 0.000 2.433 21 Q HA 0.694 5.008 4.340 -0.043 0.000 0.279 21 Q C 0.497 176.447 176.000 -0.085 0.000 1.105 21 Q CA -0.383 55.376 55.803 -0.073 0.000 0.815 21 Q CB 2.249 30.950 28.738 -0.062 0.000 1.403 21 Q HN 0.800 nan 8.270 nan 0.000 0.435 22 G N 1.154 109.904 108.800 -0.083 0.000 2.583 22 G HA2 -0.393 3.541 3.960 -0.043 0.000 0.292 22 G HA3 -0.393 3.541 3.960 -0.043 0.000 0.292 22 G C 0.558 175.406 174.900 -0.087 0.000 1.203 22 G CA 0.310 45.355 45.100 -0.091 0.000 0.987 22 G HN 0.871 nan 8.290 nan 0.000 0.554 23 A N 0.505 123.271 122.820 -0.091 0.000 2.208 23 A HA 0.684 4.978 4.320 -0.043 0.000 0.209 23 A C 1.749 179.284 177.584 -0.082 0.000 1.161 23 A CA 1.655 53.643 52.037 -0.081 0.000 0.782 23 A CB -0.716 18.238 19.000 -0.076 0.000 0.816 23 A HN 2.441 nan 8.150 nan 0.000 0.477 24 A N 0.295 123.057 122.820 -0.097 0.000 2.540 24 A HA 0.459 4.752 4.320 -0.043 0.000 0.239 24 A C -0.141 177.377 177.584 -0.110 0.000 1.061 24 A CA 0.587 52.554 52.037 -0.116 0.000 0.758 24 A CB -0.422 18.493 19.000 -0.141 0.000 0.991 24 A HN 1.483 nan 8.150 nan 0.000 0.502 25 L N 0.506 121.657 121.223 -0.119 0.000 2.556 25 L HA 0.732 5.046 4.340 -0.043 0.000 0.257 25 L C -0.981 175.821 176.870 -0.112 0.000 0.955 25 L CA -0.599 54.181 54.840 -0.101 0.000 0.850 25 L CB 1.164 43.183 42.059 -0.066 0.000 1.398 25 L HN 0.506 nan 8.230 nan 0.000 0.412 26 I N 1.936 122.453 120.570 -0.088 0.000 2.331 26 I HA 0.505 4.649 4.170 -0.043 0.000 0.292 26 I C 0.692 176.804 176.117 -0.009 0.000 0.998 26 I CA -0.437 60.828 61.300 -0.059 0.000 1.267 26 I CB 1.926 39.910 38.000 -0.026 0.000 1.386 26 I HN 0.930 nan 8.210 nan 0.000 0.476 27 T N 2.047 116.609 114.554 0.013 0.000 2.816 27 T HA 0.142 4.466 4.350 -0.043 0.000 0.282 27 T C 0.842 175.574 174.700 0.053 0.000 0.993 27 T CA -0.642 61.475 62.100 0.030 0.000 0.994 27 T CB 1.346 70.236 68.868 0.037 0.000 1.025 27 T HN 0.477 nan 8.240 nan 0.000 0.529 28 Q N 0.606 120.434 119.800 0.047 0.000 2.291 28 Q HA -0.050 4.264 4.340 -0.043 0.000 0.205 28 Q C 2.420 178.460 176.000 0.067 0.000 0.970 28 Q CA 1.512 57.346 55.803 0.052 0.000 0.876 28 Q CB -0.448 28.314 28.738 0.040 0.000 0.935 28 Q HN 0.940 nan 8.270 nan 0.000 0.455 29 S N -1.389 114.357 115.700 0.077 0.000 2.603 29 S HA 0.185 4.629 4.470 -0.043 0.000 0.220 29 S C 1.344 176.021 174.600 0.129 0.000 0.967 29 S CA 0.573 58.830 58.200 0.095 0.000 0.920 29 S CB 0.218 63.477 63.200 0.099 0.000 0.773 29 S HN 0.428 nan 8.310 nan 0.000 0.529 30 G N 0.089 108.973 108.800 0.140 0.000 2.132 30 G HA2 -0.207 3.727 3.960 -0.043 0.000 0.234 30 G HA3 -0.207 3.727 3.960 -0.043 0.000 0.234 30 G C -0.083 174.991 174.900 0.290 0.000 0.989 30 G CA -0.030 45.188 45.100 0.197 0.000 0.676 30 G HN 0.650 nan 8.290 nan 0.000 0.522 31 V N 0.958 120.998 119.914 0.209 0.000 2.472 31 V HA 0.667 4.761 4.120 -0.043 0.000 0.290 31 V C 0.456 176.552 176.094 0.004 0.000 1.037 31 V CA -0.794 61.598 62.300 0.153 0.000 0.908 31 V CB 1.748 33.613 31.823 0.070 0.000 0.985 31 V HN 0.462 nan 8.190 nan 0.000 0.454 32 L N 5.357 126.485 121.223 -0.159 0.000 2.268 32 L HA 0.408 4.722 4.340 -0.043 0.000 0.289 32 L C 0.108 176.814 176.870 -0.274 0.000 1.064 32 L CA 0.404 55.003 54.840 -0.401 0.000 0.824 32 L CB 0.735 42.221 42.059 -0.956 0.000 1.202 32 L HN 0.686 nan 8.230 nan 0.000 0.433 33 Q N 5.376 125.066 119.800 -0.183 0.000 2.406 33 Q HA 0.219 4.533 4.340 -0.043 0.000 0.242 33 Q C 0.842 176.772 176.000 -0.117 0.000 1.036 33 Q CA -0.241 55.490 55.803 -0.120 0.000 0.904 33 Q CB 1.484 30.179 28.738 -0.071 0.000 1.244 33 Q HN 0.811 nan 8.270 nan 0.000 0.478 34 L N 1.121 122.281 121.223 -0.105 0.000 2.046 34 L HA -0.094 4.220 4.340 -0.043 0.000 0.208 34 L C 1.203 178.039 176.870 -0.057 0.000 1.077 34 L CA 1.129 55.906 54.840 -0.106 0.000 0.747 34 L CB -0.151 41.837 42.059 -0.117 0.000 0.896 34 L HN 0.604 nan 8.230 nan 0.000 0.432 35 T N -3.006 111.561 114.554 0.022 0.000 2.912 35 T HA 0.272 4.596 4.350 -0.043 0.000 0.288 35 T C -0.310 174.401 174.700 0.018 0.000 1.030 35 T CA -0.934 61.191 62.100 0.041 0.000 1.020 35 T CB 2.287 71.256 68.868 0.169 0.000 1.056 35 T HN -0.058 nan 8.240 nan 0.000 0.480 36 K N 1.554 121.953 120.400 -0.002 0.000 2.489 36 K HA 0.166 4.460 4.320 -0.043 0.000 0.278 36 K C -0.643 175.962 176.600 0.008 0.000 1.000 36 K CA -0.288 55.993 56.287 -0.010 0.000 1.012 36 K CB 0.164 32.646 32.500 -0.030 0.000 0.903 36 K HN 0.471 nan 8.250 nan 0.000 0.485 37 I N 4.096 124.668 120.570 0.003 0.000 2.389 37 I HA 0.159 4.303 4.170 -0.043 0.000 0.288 37 I C 0.251 176.376 176.117 0.013 0.000 0.999 37 I CA -0.746 60.561 61.300 0.012 0.000 1.129 37 I CB 1.126 39.129 38.000 0.006 0.000 1.288 37 I HN 0.747 nan 8.210 nan 0.000 0.444 38 N N 4.328 123.044 118.700 0.026 0.000 2.263 38 N HA -0.021 4.693 4.740 -0.043 0.000 0.239 38 N C 1.379 176.902 175.510 0.022 0.000 1.317 38 N CA -0.404 52.663 53.050 0.028 0.000 0.909 38 N CB 0.543 39.060 38.487 0.049 0.000 1.171 38 N HN 0.539 nan 8.380 nan 0.000 0.492 39 Q N 1.231 121.044 119.800 0.023 0.000 2.167 39 Q HA -0.185 4.129 4.340 -0.043 0.000 0.202 39 Q C 0.489 176.503 176.000 0.022 0.000 0.970 39 Q CA 1.532 57.347 55.803 0.020 0.000 0.855 39 Q CB -0.617 28.133 28.738 0.018 0.000 0.911 39 Q HN 0.702 nan 8.270 nan 0.000 0.438 40 N N 0.432 119.149 118.700 0.029 0.000 2.461 40 N HA 0.073 4.787 4.740 -0.043 0.000 0.188 40 N C 1.055 176.578 175.510 0.022 0.000 1.134 40 N CA 0.992 54.059 53.050 0.029 0.000 0.878 40 N CB -0.063 38.448 38.487 0.040 0.000 0.972 40 N HN 0.456 nan 8.380 nan 0.000 0.456 41 G N -0.771 108.040 108.800 0.019 0.000 2.176 41 G HA2 -0.250 3.684 3.960 -0.043 0.000 0.253 41 G HA3 -0.250 3.684 3.960 -0.043 0.000 0.253 41 G C -0.136 174.765 174.900 0.002 0.000 0.979 41 G CA 0.363 45.470 45.100 0.011 0.000 0.641 41 G HN 0.250 nan 8.290 nan 0.000 0.530 42 M N 1.472 121.078 119.600 0.010 0.000 2.314 42 M HA 0.385 4.839 4.480 -0.043 0.000 0.342 42 M C -2.216 174.102 176.300 0.030 0.000 1.171 42 M CA -2.692 52.608 55.300 -0.001 0.000 1.098 42 M CB 0.781 33.395 32.600 0.024 0.000 1.559 42 M HN -0.014 nan 8.290 nan 0.000 0.459 43 P HA 0.243 nan 4.420 nan 0.000 0.276 43 P C -1.018 176.353 177.300 0.118 0.000 1.230 43 P CA -0.288 62.842 63.100 0.051 0.000 0.776 43 P CB 0.489 32.203 31.700 0.022 0.000 0.888 44 A N 5.249 128.133 122.820 0.106 0.000 2.327 44 A HA 0.495 4.789 4.320 -0.043 0.000 0.283 44 A C 0.332 178.022 177.584 0.176 0.000 1.127 44 A CA -0.795 51.321 52.037 0.132 0.000 0.810 44 A CB 0.150 19.162 19.000 0.020 0.000 1.066 44 A HN 0.655 nan 8.150 nan 0.000 0.492 45 W N 0.897 122.236 121.300 0.065 0.000 2.089 45 W HA 0.463 5.097 4.660 -0.042 0.000 0.362 45 W C -0.349 176.220 176.519 0.083 0.000 1.362 45 W CA -0.164 57.225 57.345 0.072 0.000 1.460 45 W CB -0.305 29.187 29.460 0.053 0.000 1.204 45 W HN 0.797 nan 8.180 nan 0.000 0.657 46 D N 0.473 120.967 120.400 0.157 0.000 2.699 46 D HA -0.215 4.399 4.640 -0.043 0.000 0.239 46 D C -1.007 175.212 176.300 -0.135 0.000 1.136 46 D CA 1.390 55.376 54.000 -0.024 0.000 0.668 46 D CB -1.095 39.366 40.800 -0.565 0.000 1.060 46 D HN 0.530 nan 8.370 nan 0.000 0.429 47 S N -0.479 115.188 115.700 -0.054 0.000 2.526 47 S HA 0.809 5.253 4.470 -0.043 0.000 0.293 47 S C -0.728 173.812 174.600 -0.099 0.000 1.092 47 S CA -0.143 58.004 58.200 -0.088 0.000 0.980 47 S CB 1.752 64.925 63.200 -0.044 0.000 1.048 47 S HN 0.150 nan 8.310 nan 0.000 0.483 48 T N 2.719 117.195 114.554 -0.131 0.000 2.928 48 T HA 0.723 5.047 4.350 -0.043 0.000 0.296 48 T C -0.325 174.295 174.700 -0.132 0.000 1.000 48 T CA -0.704 61.305 62.100 -0.151 0.000 0.989 48 T CB 1.521 70.271 68.868 -0.196 0.000 1.005 48 T HN 0.850 nan 8.240 nan 0.000 0.442 49 G N 2.167 110.887 108.800 -0.134 0.000 2.682 49 G HA2 0.758 4.692 3.960 -0.043 0.000 0.300 49 G HA3 0.758 4.692 3.960 -0.043 0.000 0.300 49 G C -1.372 173.448 174.900 -0.133 0.000 1.391 49 G CA -0.903 44.123 45.100 -0.123 0.000 0.990 49 G HN 0.621 nan 8.290 nan 0.000 0.501 50 R N -0.069 120.363 120.500 -0.113 0.000 2.836 50 R HA 0.827 5.141 4.340 -0.043 0.000 0.269 50 R C -1.248 174.993 176.300 -0.098 0.000 1.010 50 R CA -0.888 55.161 56.100 -0.084 0.000 0.930 50 R CB 2.574 32.864 30.300 -0.016 0.000 1.218 50 R HN 0.455 nan 8.270 nan 0.000 0.473 51 T N 1.807 116.300 114.554 -0.102 0.000 3.031 51 T HA 0.409 4.733 4.350 -0.043 0.000 0.305 51 T C -1.402 173.271 174.700 -0.044 0.000 0.985 51 T CA -0.646 61.389 62.100 -0.109 0.000 1.008 51 T CB 1.058 69.806 68.868 -0.199 0.000 1.005 51 T HN 0.053 nan 8.240 nan 0.000 0.444 52 L N 3.001 124.226 121.223 0.003 0.000 2.334 52 L HA 0.541 4.855 4.340 -0.043 0.000 0.276 52 L C -0.319 176.605 176.870 0.091 0.000 1.014 52 L CA -1.067 53.793 54.840 0.032 0.000 0.815 52 L CB 0.744 42.785 42.059 -0.030 0.000 1.268 52 L HN 0.623 nan 8.230 nan 0.000 0.428 53 Y N 1.670 121.952 120.300 -0.031 0.000 2.497 53 Y HA 0.256 4.797 4.550 -0.015 0.000 0.334 53 Y C 1.188 177.014 175.900 -0.124 0.000 1.199 53 Y CA -0.008 57.971 58.100 -0.201 0.000 1.425 53 Y CB 1.205 39.431 38.460 -0.389 0.000 1.291 53 Y HN 0.758 nan 8.280 nan 0.000 0.562 54 A N 5.541 127.947 122.820 -0.689 0.000 2.216 54 A HA 0.004 4.297 4.320 -0.043 0.000 0.214 54 A C 0.619 177.900 177.584 -0.505 0.000 1.160 54 A CA 0.765 52.494 52.037 -0.515 0.000 0.725 54 A CB -0.450 18.313 19.000 -0.395 0.000 0.784 54 A HN 0.641 nan 8.150 nan 0.000 0.472 55 K N 0.745 120.715 120.400 -0.716 0.000 2.292 55 K HA 0.403 4.697 4.320 -0.043 0.000 0.257 55 K C -2.972 173.645 176.600 0.028 0.000 0.940 55 K CA -2.189 53.943 56.287 -0.259 0.000 0.811 55 K CB 2.039 34.452 32.500 -0.144 0.000 1.120 55 K HN 0.045 nan 8.250 nan 0.000 0.428 56 P HA 0.108 nan 4.420 nan 0.000 0.274 56 P C -0.567 176.982 177.300 0.415 0.000 1.231 56 P CA -0.432 62.806 63.100 0.230 0.000 0.790 56 P CB 0.879 32.705 31.700 0.209 0.000 0.951 57 V N 2.295 122.412 119.914 0.338 0.000 2.483 57 V HA 0.183 4.277 4.120 -0.043 0.000 0.295 57 V C 0.490 176.594 176.094 0.017 0.000 1.035 57 V CA -0.618 61.826 62.300 0.240 0.000 0.896 57 V CB 0.808 32.730 31.823 0.165 0.000 0.986 57 V HN 0.607 nan 8.190 nan 0.000 0.447 58 H N 3.640 122.419 119.070 -0.485 0.000 3.004 58 H HA 0.229 4.760 4.556 -0.041 0.000 0.267 58 H C 0.629 175.720 175.328 -0.395 0.000 1.165 58 H CA -0.493 54.919 56.048 -1.060 0.000 1.450 58 H CB 0.957 29.966 29.762 -1.255 0.000 1.488 58 H HN 0.631 nan 8.280 nan 0.000 0.478 59 I N 6.342 126.849 120.570 -0.106 0.000 2.703 59 I HA -0.001 4.143 4.170 -0.043 0.000 0.259 59 I C -0.144 176.079 176.117 0.178 0.000 1.151 59 I CA 0.458 61.809 61.300 0.084 0.000 1.470 59 I CB 0.246 38.351 38.000 0.176 0.000 1.112 59 I HN 0.565 nan 8.210 nan 0.000 0.437 60 W N -0.562 120.629 121.300 -0.181 0.000 3.146 60 W HA 0.446 5.081 4.660 -0.041 0.000 0.319 60 W C -1.942 174.466 176.519 -0.185 0.000 1.258 60 W CA -1.314 55.933 57.345 -0.163 0.000 1.189 60 W CB 0.447 29.892 29.460 -0.026 0.000 1.412 60 W HN -0.089 nan 8.180 nan 0.000 0.567 61 D N 1.854 122.216 120.400 -0.064 0.000 2.492 61 D HA 0.345 4.959 4.640 -0.043 0.000 0.248 61 D C 0.738 177.011 176.300 -0.044 0.000 1.101 61 D CA -0.465 53.437 54.000 -0.162 0.000 0.840 61 D CB 1.955 42.695 40.800 -0.101 0.000 1.209 61 D HN 0.349 nan 8.370 nan 0.000 0.524 62 M N 1.897 121.332 119.600 -0.274 0.000 2.213 62 M HA -0.118 4.336 4.480 -0.043 0.000 0.263 62 M C 1.443 177.789 176.300 0.078 0.000 1.062 62 M CA 1.431 56.695 55.300 -0.059 0.000 1.105 62 M CB 0.139 32.636 32.600 -0.171 0.000 1.385 62 M HN 0.490 nan 8.290 nan 0.000 0.417 63 T N -0.582 113.994 114.554 0.036 0.000 2.708 63 T HA -0.125 4.199 4.350 -0.043 0.000 0.266 63 T C 1.654 176.395 174.700 0.068 0.000 1.037 63 T CA 2.063 64.195 62.100 0.053 0.000 1.146 63 T CB -0.505 68.389 68.868 0.044 0.000 0.865 63 T HN 0.593 nan 8.240 nan 0.000 0.435 64 T N -1.821 112.776 114.554 0.072 0.000 3.022 64 T HA 0.430 4.754 4.350 -0.043 0.000 0.250 64 T C 1.834 176.593 174.700 0.098 0.000 1.060 64 T CA 0.756 62.898 62.100 0.071 0.000 1.013 64 T CB 0.088 68.986 68.868 0.050 0.000 0.982 64 T HN 0.526 nan 8.240 nan 0.000 0.508 65 G N 2.148 111.043 108.800 0.158 0.000 2.168 65 G HA2 -0.287 3.647 3.960 -0.043 0.000 0.263 65 G HA3 -0.287 3.647 3.960 -0.043 0.000 0.263 65 G C 0.303 175.313 174.900 0.182 0.000 0.977 65 G CA 0.561 45.789 45.100 0.213 0.000 0.659 65 G HN 1.170 nan 8.290 nan 0.000 0.533 66 T N -1.982 112.656 114.554 0.140 0.000 2.913 66 T HA 0.633 4.957 4.350 -0.043 0.000 0.297 66 T C 0.270 175.059 174.700 0.148 0.000 1.029 66 T CA -0.005 62.155 62.100 0.100 0.000 1.104 66 T CB 2.449 71.343 68.868 0.044 0.000 0.964 66 T HN 1.734 nan 8.240 nan 0.000 0.532 67 V N 0.524 120.515 119.914 0.128 0.000 2.823 67 V HA 0.859 4.953 4.120 -0.043 0.000 0.312 67 V C -0.090 176.097 176.094 0.155 0.000 1.072 67 V CA -0.946 61.463 62.300 0.181 0.000 0.937 67 V CB 1.284 33.217 31.823 0.182 0.000 1.013 67 V HN 1.437 nan 8.190 nan 0.000 0.430 68 A N 4.016 126.948 122.820 0.186 0.000 2.351 68 A HA 0.749 5.042 4.320 -0.043 0.000 0.257 68 A C 0.420 178.188 177.584 0.305 0.000 1.087 68 A CA -0.103 52.048 52.037 0.190 0.000 0.798 68 A CB 0.467 19.570 19.000 0.172 0.000 1.033 68 A HN 1.165 nan 8.150 nan 0.000 0.488 69 S N 0.043 115.856 115.700 0.187 0.000 2.565 69 S HA 0.788 5.232 4.470 -0.043 0.000 0.290 69 S C -0.672 174.028 174.600 0.166 0.000 1.150 69 S CA -0.240 58.029 58.200 0.116 0.000 1.058 69 S CB 0.624 63.803 63.200 -0.034 0.000 1.032 69 S HN 0.785 nan 8.310 nan 0.000 0.510 70 F N -0.148 119.831 119.950 0.049 0.000 2.685 70 F HA 0.843 5.346 4.527 -0.040 0.000 0.315 70 F C -0.856 174.830 175.800 -0.189 0.000 1.126 70 F CA -1.026 56.879 58.000 -0.159 0.000 0.950 70 F CB 1.381 40.284 39.000 -0.161 0.000 1.360 70 F HN 0.531 nan 8.300 nan 0.000 0.469 71 E N 0.455 120.581 120.200 -0.123 0.000 2.335 71 E HA 0.498 4.822 4.350 -0.043 0.000 0.280 71 E C -2.015 174.481 176.600 -0.173 0.000 0.918 71 E CA -0.597 55.720 56.400 -0.139 0.000 0.765 71 E CB 2.490 32.075 29.700 -0.193 0.000 1.218 71 E HN 0.944 nan 8.360 nan 0.000 0.425 72 T N 2.743 117.287 114.554 -0.016 0.000 2.909 72 T HA 0.645 4.969 4.350 -0.043 0.000 0.299 72 T C -1.407 173.353 174.700 0.101 0.000 1.073 72 T CA -0.550 61.602 62.100 0.087 0.000 0.999 72 T CB 1.012 70.014 68.868 0.224 0.000 1.098 72 T HN 0.457 nan 8.240 nan 0.000 0.477 73 R N 2.307 122.941 120.500 0.224 0.000 2.673 73 R HA 0.746 5.060 4.340 -0.043 0.000 0.281 73 R C -1.456 175.116 176.300 0.452 0.000 0.991 73 R CA -0.771 55.422 56.100 0.155 0.000 0.896 73 R CB 1.812 32.137 30.300 0.042 0.000 1.201 73 R HN 0.645 nan 8.270 nan 0.000 0.457 74 F N -2.001 118.074 119.950 0.208 0.000 2.693 74 F HA 0.642 5.144 4.527 -0.042 0.000 0.309 74 F C -1.220 174.693 175.800 0.188 0.000 1.129 74 F CA -0.970 57.192 58.000 0.271 0.000 0.948 74 F CB 1.742 40.894 39.000 0.253 0.000 1.315 74 F HN 0.207 nan 8.300 nan 0.000 0.447 75 S N 1.650 117.612 115.700 0.436 0.000 2.500 75 S HA 0.845 5.289 4.470 -0.043 0.000 0.301 75 S C -1.249 173.659 174.600 0.514 0.000 1.092 75 S CA -0.619 57.752 58.200 0.284 0.000 1.030 75 S CB 1.425 64.776 63.200 0.251 0.000 1.031 75 S HN 0.771 nan 8.310 nan 0.000 0.483 76 F N -0.194 119.918 119.950 0.270 0.000 2.715 76 F HA 0.909 5.410 4.527 -0.044 0.000 0.318 76 F C -0.657 175.320 175.800 0.296 0.000 1.141 76 F CA -1.017 57.132 58.000 0.249 0.000 0.950 76 F CB 1.146 40.234 39.000 0.147 0.000 1.374 76 F HN 0.509 nan 8.300 nan 0.000 0.477 77 S N 1.018 117.011 115.700 0.489 0.000 2.536 77 S HA 0.817 5.261 4.470 -0.043 0.000 0.271 77 S C -1.538 173.301 174.600 0.398 0.000 1.134 77 S CA -0.691 57.732 58.200 0.372 0.000 0.897 77 S CB 1.560 65.001 63.200 0.401 0.000 1.094 77 S HN 0.821 nan 8.310 nan 0.000 0.473 78 I N 1.650 122.429 120.570 0.349 0.000 2.436 78 I HA 0.468 4.612 4.170 -0.043 0.000 0.289 78 I C -0.439 175.754 176.117 0.128 0.000 1.010 78 I CA -0.438 60.989 61.300 0.212 0.000 1.098 78 I CB 2.116 40.292 38.000 0.294 0.000 1.266 78 I HN 0.709 nan 8.210 nan 0.000 0.434 79 E N 5.955 126.178 120.200 0.039 0.000 2.176 79 E HA 0.371 4.695 4.350 -0.043 0.000 0.267 79 E C -1.257 175.334 176.600 -0.015 0.000 0.893 79 E CA -0.698 55.714 56.400 0.020 0.000 0.761 79 E CB 2.085 31.790 29.700 0.009 0.000 1.133 79 E HN 0.483 nan 8.360 nan 0.000 0.409 80 Q N 3.761 123.559 119.800 -0.004 0.000 2.462 80 Q HA 0.209 4.523 4.340 -0.043 0.000 0.247 80 Q C -1.754 174.222 176.000 -0.040 0.000 1.044 80 Q CA -1.636 54.164 55.803 -0.005 0.000 0.803 80 Q CB 1.538 30.295 28.738 0.031 0.000 1.190 80 Q HN 0.396 nan 8.270 nan 0.000 0.507 81 P HA -0.098 nan 4.420 nan 0.000 0.231 81 P C -0.534 176.594 177.300 -0.285 0.000 1.168 81 P CA 0.883 63.826 63.100 -0.261 0.000 0.779 81 P CB 0.423 31.858 31.700 -0.442 0.000 0.844 82 Y N -0.902 119.405 120.300 0.011 0.000 2.446 82 Y HA 0.286 4.810 4.550 -0.044 0.000 0.338 82 Y C 1.959 177.861 175.900 0.003 0.000 1.055 82 Y CA -0.628 57.474 58.100 0.004 0.000 1.101 82 Y CB 1.184 39.642 38.460 -0.003 0.000 1.221 82 Y HN -0.358 nan 8.280 nan 0.000 0.460 83 T N 1.579 116.252 114.554 0.199 0.000 3.014 83 T HA 0.040 4.364 4.350 -0.043 0.000 0.263 83 T C 0.204 174.943 174.700 0.067 0.000 1.078 83 T CA 0.707 62.865 62.100 0.097 0.000 1.135 83 T CB -0.087 68.820 68.868 0.065 0.000 0.895 83 T HN 0.589 nan 8.240 nan 0.000 0.480 84 R N 1.139 121.667 120.500 0.048 0.000 2.604 84 R HA 0.483 4.797 4.340 -0.043 0.000 0.270 84 R C -3.382 172.866 176.300 -0.086 0.000 1.052 84 R CA -1.814 54.279 56.100 -0.011 0.000 0.902 84 R CB 0.823 31.103 30.300 -0.033 0.000 1.233 84 R HN -0.085 nan 8.270 nan 0.000 0.455 85 P HA 0.135 nan 4.420 nan 0.000 0.277 85 P C -0.107 177.209 177.300 0.028 0.000 1.276 85 P CA -0.608 62.466 63.100 -0.043 0.000 0.788 85 P CB 0.735 32.379 31.700 -0.093 0.000 1.114 86 L N 1.176 122.443 121.223 0.073 0.000 2.485 86 L HA 0.127 4.441 4.340 -0.043 0.000 0.275 86 L C -1.503 175.454 176.870 0.146 0.000 1.207 86 L CA -1.522 53.401 54.840 0.138 0.000 0.855 86 L CB -0.473 41.730 42.059 0.240 0.000 1.114 86 L HN 0.334 nan 8.230 nan 0.000 0.485 87 P HA 0.305 nan 4.420 nan 0.000 0.272 87 P C -1.034 176.369 177.300 0.171 0.000 1.230 87 P CA -0.276 62.906 63.100 0.137 0.000 0.788 87 P CB 1.466 33.237 31.700 0.118 0.000 0.949 88 A N 0.950 123.848 122.820 0.130 0.000 2.601 88 A HA 0.433 4.727 4.320 -0.043 0.000 0.291 88 A C -0.153 177.549 177.584 0.197 0.000 1.075 88 A CA -0.431 51.677 52.037 0.118 0.000 0.671 88 A CB 0.857 19.749 19.000 -0.179 0.000 1.277 88 A HN 0.472 nan 8.150 nan 0.000 0.417 89 D N -0.583 119.940 120.400 0.205 0.000 2.469 89 D HA 0.415 5.029 4.640 -0.043 0.000 0.240 89 D C 0.777 177.173 176.300 0.159 0.000 1.087 89 D CA 1.575 55.667 54.000 0.153 0.000 0.876 89 D CB 1.485 42.345 40.800 0.100 0.000 1.160 89 D HN 1.380 nan 8.370 nan 0.000 0.497 90 G N 0.752 109.627 108.800 0.125 0.000 2.334 90 G HA2 0.238 4.172 3.960 -0.043 0.000 0.315 90 G HA3 0.238 4.172 3.960 -0.043 0.000 0.315 90 G C -1.807 172.950 174.900 -0.239 0.000 1.284 90 G CA -0.437 44.715 45.100 0.087 0.000 0.985 90 G HN 0.177 nan 8.290 nan 0.000 0.504 91 L N -2.661 118.516 121.223 -0.076 0.000 2.359 91 L HA 1.024 5.338 4.340 -0.043 0.000 0.256 91 L C -0.520 176.383 176.870 0.056 0.000 1.026 91 L CA -1.412 53.343 54.840 -0.142 0.000 0.828 91 L CB 1.913 43.843 42.059 -0.214 0.000 1.406 91 L HN 1.695 nan 8.230 nan 0.000 0.413 92 V N 0.883 120.819 119.914 0.037 0.000 2.969 92 V HA 0.575 4.669 4.120 -0.043 0.000 0.304 92 V C -1.710 174.500 176.094 0.193 0.000 1.192 92 V CA -0.445 61.957 62.300 0.171 0.000 0.962 92 V CB 2.047 33.916 31.823 0.078 0.000 1.045 92 V HN 0.880 nan 8.190 nan 0.000 0.428 93 F N 8.728 128.784 119.950 0.177 0.000 2.404 93 F HA 0.862 5.362 4.527 -0.046 0.000 0.345 93 F C -0.828 175.117 175.800 0.241 0.000 1.110 93 F CA -0.744 57.309 58.000 0.090 0.000 1.130 93 F CB 1.100 40.223 39.000 0.205 0.000 1.129 93 F HN 0.562 nan 8.300 nan 0.000 0.500 94 F N 4.447 123.856 119.950 -0.901 0.000 2.643 94 F HA 0.821 5.323 4.527 -0.041 0.000 0.314 94 F C -1.891 173.493 175.800 -0.693 0.000 1.096 94 F CA -1.807 55.799 58.000 -0.657 0.000 0.953 94 F CB 1.614 40.389 39.000 -0.375 0.000 1.345 94 F HN 0.345 nan 8.300 nan 0.000 0.468 95 M N 1.715 121.124 119.600 -0.318 0.000 2.326 95 M HA 0.739 5.193 4.480 -0.043 0.000 0.292 95 M C -0.404 175.897 176.300 0.002 0.000 1.081 95 M CA -0.480 54.657 55.300 -0.272 0.000 0.919 95 M CB 2.253 34.724 32.600 -0.214 0.000 1.634 95 M HN 1.126 nan 8.290 nan 0.000 0.451 96 G N 1.987 110.806 108.800 0.032 0.000 2.634 96 G HA2 0.689 4.623 3.960 -0.043 0.000 0.309 96 G HA3 0.689 4.623 3.960 -0.043 0.000 0.309 96 G C -3.457 171.497 174.900 0.090 0.000 1.299 96 G CA -1.029 44.132 45.100 0.103 0.000 0.798 96 G HN 0.309 nan 8.290 nan 0.000 0.490 97 P HA 0.200 nan 4.420 nan 0.000 0.266 97 P C 0.639 177.978 177.300 0.065 0.000 1.195 97 P CA 0.150 63.301 63.100 0.086 0.000 0.768 97 P CB 0.460 32.205 31.700 0.074 0.000 0.838 98 T N 0.107 114.696 114.554 0.059 0.000 2.856 98 T HA 0.123 4.447 4.350 -0.043 0.000 0.306 98 T C 0.408 175.111 174.700 0.006 0.000 1.062 98 T CA -0.559 61.559 62.100 0.030 0.000 1.083 98 T CB 0.019 68.901 68.868 0.022 0.000 0.984 98 T HN 0.416 nan 8.240 nan 0.000 0.542 99 K N -0.831 119.562 120.400 -0.012 0.000 3.160 99 K HA -0.149 4.145 4.320 -0.043 0.000 0.280 99 K C 0.382 176.975 176.600 -0.012 0.000 1.154 99 K CA 0.998 57.272 56.287 -0.023 0.000 0.822 99 K CB -2.644 29.837 32.500 -0.033 0.000 1.239 99 K HN 1.085 nan 8.250 nan 0.000 0.489 100 S N 0.117 115.821 115.700 0.006 0.000 2.601 100 S HA 0.567 5.011 4.470 -0.043 0.000 0.271 100 S C 0.254 174.850 174.600 -0.007 0.000 1.305 100 S CA -0.713 57.492 58.200 0.008 0.000 1.022 100 S CB 2.218 65.440 63.200 0.038 0.000 0.940 100 S HN 0.091 nan 8.310 nan 0.000 0.525 101 K N 1.273 121.656 120.400 -0.028 0.000 2.221 101 K HA 0.562 4.856 4.320 -0.043 0.000 0.243 101 K C -2.763 173.793 176.600 -0.073 0.000 0.968 101 K CA -2.429 53.831 56.287 -0.045 0.000 0.846 101 K CB 0.904 33.375 32.500 -0.048 0.000 1.141 101 K HN 0.501 nan 8.250 nan 0.000 0.434 102 P HA 0.028 nan 4.420 nan 0.000 0.266 102 P C -0.600 176.617 177.300 -0.138 0.000 1.195 102 P CA 0.107 63.125 63.100 -0.137 0.000 0.768 102 P CB 0.672 32.293 31.700 -0.132 0.000 0.838 103 A N 3.578 126.291 122.820 -0.178 0.000 3.204 103 A HA 0.256 4.550 4.320 -0.043 0.000 0.197 103 A C 0.400 177.909 177.584 -0.123 0.000 1.915 103 A CA -0.107 51.846 52.037 -0.140 0.000 0.878 103 A CB -0.275 18.627 19.000 -0.164 0.000 1.868 103 A HN 0.509 nan 8.150 nan 0.000 0.685 104 Q N -0.054 119.693 119.800 -0.089 0.000 2.352 104 Q HA 0.368 4.681 4.340 -0.043 0.000 0.260 104 Q C 0.627 176.603 176.000 -0.039 0.000 0.976 104 Q CA 0.609 56.390 55.803 -0.037 0.000 0.881 104 Q CB 0.910 29.670 28.738 0.035 0.000 1.235 104 Q HN 0.787 nan 8.270 nan 0.000 0.419 105 G N 0.813 109.486 108.800 -0.212 0.000 2.783 105 G HA2 0.260 4.194 3.960 -0.043 0.000 0.182 105 G HA3 0.260 4.194 3.960 -0.043 0.000 0.182 105 G C -0.586 174.193 174.900 -0.202 0.000 1.516 105 G CA -0.090 44.805 45.100 -0.342 0.000 1.079 105 G HN 0.634 nan 8.290 nan 0.000 0.573 106 Y N -1.344 118.982 120.300 0.043 0.000 2.885 106 Y HA -0.311 4.214 4.550 -0.042 0.000 0.466 106 Y C 2.380 178.280 175.900 -0.000 0.000 1.189 106 Y CA 0.778 58.882 58.100 0.007 0.000 2.539 106 Y CB -1.643 36.822 38.460 0.010 0.000 1.224 106 Y HN 0.745 nan 8.280 nan 0.000 0.631 107 G N -1.361 107.536 108.800 0.162 0.000 2.535 107 G HA2 -0.149 3.785 3.960 -0.043 0.000 0.218 107 G HA3 -0.149 3.785 3.960 -0.043 0.000 0.218 107 G C 0.802 175.779 174.900 0.128 0.000 1.122 107 G CA 1.130 46.325 45.100 0.158 0.000 0.769 107 G HN 0.545 nan 8.290 nan 0.000 0.549 108 Y N -0.449 120.028 120.300 0.295 0.000 2.490 108 Y HA 0.332 4.856 4.550 -0.044 0.000 0.281 108 Y C 1.698 177.630 175.900 0.055 0.000 1.174 108 Y CA -0.800 57.397 58.100 0.161 0.000 1.295 108 Y CB -0.022 38.493 38.460 0.092 0.000 1.062 108 Y HN 0.024 nan 8.280 nan 0.000 0.522 109 L N -0.441 120.843 121.223 0.101 0.000 4.179 109 L HA -0.358 3.956 4.340 -0.043 0.000 0.418 109 L C 1.435 178.198 176.870 -0.180 0.000 1.168 109 L CA 0.812 55.626 54.840 -0.044 0.000 0.972 109 L CB -2.032 40.013 42.059 -0.024 0.000 2.005 109 L HN 0.495 nan 8.230 nan 0.000 0.935 110 G N 0.114 108.813 108.800 -0.167 0.000 2.162 110 G HA2 -0.343 3.591 3.960 -0.043 0.000 0.260 110 G HA3 -0.343 3.591 3.960 -0.043 0.000 0.260 110 G C 0.543 175.188 174.900 -0.426 0.000 0.976 110 G CA 0.663 45.605 45.100 -0.264 0.000 0.655 110 G HN 0.875 nan 8.290 nan 0.000 0.533 111 I N -4.558 115.695 120.570 -0.528 0.000 4.439 111 I HA 0.646 4.790 4.170 -0.043 0.000 0.331 111 I C 0.159 175.678 176.117 -0.996 0.000 1.345 111 I CA -0.564 60.210 61.300 -0.876 0.000 1.193 111 I CB 0.305 37.541 38.000 -1.273 0.000 1.221 111 I HN -0.065 nan 8.210 nan 0.000 0.429 112 F N 1.102 120.860 119.950 -0.321 0.000 2.611 112 F HA 0.477 4.979 4.527 -0.041 0.000 0.324 112 F C 0.795 176.412 175.800 -0.304 0.000 1.061 112 F CA -0.832 56.898 58.000 -0.449 0.000 0.954 112 F CB 1.495 40.173 39.000 -0.537 0.000 1.301 112 F HN -0.257 nan 8.300 nan 0.000 0.482 113 N N -0.438 118.256 118.700 -0.010 0.000 2.250 113 N HA 0.112 4.825 4.740 -0.043 0.000 0.190 113 N C -0.876 174.310 175.510 -0.541 0.000 1.116 113 N CA -0.039 52.888 53.050 -0.205 0.000 0.881 113 N CB 0.350 38.832 38.487 -0.009 0.000 1.006 113 N HN 0.661 nan 8.380 nan 0.000 0.491 114 N N -1.741 116.631 118.700 -0.547 0.000 3.364 114 N HA 0.095 4.809 4.740 -0.043 0.000 0.294 114 N C -0.742 174.553 175.510 -0.357 0.000 1.562 114 N CA -0.730 51.998 53.050 -0.536 0.000 0.862 114 N CB 0.486 38.874 38.487 -0.166 0.000 1.691 114 N HN -0.150 nan 8.380 nan 0.000 0.572 115 S N -2.087 113.497 115.700 -0.193 0.000 2.583 115 S HA 0.304 4.748 4.470 -0.043 0.000 0.239 115 S C -0.197 174.270 174.600 -0.222 0.000 0.966 115 S CA -0.550 57.438 58.200 -0.353 0.000 0.973 115 S CB -0.416 62.526 63.200 -0.429 0.000 0.794 115 S HN 0.380 nan 8.310 nan 0.000 0.463 116 K N 1.847 122.179 120.400 -0.112 0.000 2.087 116 K HA 0.329 4.623 4.320 -0.043 0.000 0.255 116 K C -0.123 176.458 176.600 -0.032 0.000 0.988 116 K CA -0.264 55.992 56.287 -0.051 0.000 0.915 116 K CB 0.552 33.041 32.500 -0.019 0.000 1.043 116 K HN 0.419 nan 8.250 nan 0.000 0.457 117 Q N 1.447 121.231 119.800 -0.026 0.000 2.441 117 Q HA 0.140 4.454 4.340 -0.043 0.000 0.234 117 Q C -0.807 175.215 176.000 0.037 0.000 1.078 117 Q CA -0.182 55.620 55.803 -0.002 0.000 0.907 117 Q CB 0.704 29.434 28.738 -0.014 0.000 1.269 117 Q HN 0.264 nan 8.270 nan 0.000 0.502 118 D N 1.968 122.433 120.400 0.109 0.000 2.408 118 D HA 0.046 4.660 4.640 -0.043 0.000 0.243 118 D C 0.611 176.938 176.300 0.045 0.000 1.075 118 D CA -0.506 53.484 54.000 -0.016 0.000 0.832 118 D CB 1.030 41.654 40.800 -0.293 0.000 1.162 118 D HN 0.436 nan 8.370 nan 0.000 0.515 119 N N 1.600 120.313 118.700 0.022 0.000 2.443 119 N HA -0.206 4.508 4.740 -0.043 0.000 0.184 119 N C 1.214 176.752 175.510 0.047 0.000 1.037 119 N CA 1.165 54.248 53.050 0.055 0.000 0.896 119 N CB -0.423 38.088 38.487 0.040 0.000 0.959 119 N HN 0.244 nan 8.380 nan 0.000 0.442 120 S N -1.467 114.207 115.700 -0.042 0.000 2.515 120 S HA -0.032 4.412 4.470 -0.043 0.000 0.231 120 S C 1.461 176.050 174.600 -0.019 0.000 0.987 120 S CA -0.134 58.031 58.200 -0.059 0.000 0.936 120 S CB -0.596 62.526 63.200 -0.130 0.000 0.766 120 S HN 0.231 nan 8.310 nan 0.000 0.528 121 Y N 1.727 122.069 120.300 0.070 0.000 2.242 121 Y HA 0.074 4.598 4.550 -0.045 0.000 0.291 121 Y C 1.469 177.416 175.900 0.079 0.000 1.137 121 Y CA 0.823 58.978 58.100 0.091 0.000 1.181 121 Y CB -0.856 37.733 38.460 0.214 0.000 0.989 121 Y HN 0.346 nan 8.280 nan 0.000 0.527 122 Q N 0.259 120.214 119.800 0.258 0.000 2.451 122 Q HA -0.191 4.123 4.340 -0.043 0.000 0.305 122 Q C -0.699 175.406 176.000 0.175 0.000 1.345 122 Q CA 0.814 56.730 55.803 0.188 0.000 0.854 122 Q CB -2.108 26.724 28.738 0.156 0.000 1.162 122 Q HN 0.239 nan 8.270 nan 0.000 0.440 123 T N 0.545 115.217 114.554 0.197 0.000 2.861 123 T HA 0.667 4.991 4.350 -0.043 0.000 0.287 123 T C -0.624 174.171 174.700 0.157 0.000 1.003 123 T CA -0.656 61.523 62.100 0.132 0.000 0.977 123 T CB 1.777 70.633 68.868 -0.020 0.000 0.996 123 T HN 0.253 nan 8.240 nan 0.000 0.448 124 L N 2.597 123.895 121.223 0.125 0.000 2.341 124 L HA 0.852 5.166 4.340 -0.043 0.000 0.278 124 L C -0.215 176.746 176.870 0.151 0.000 1.005 124 L CA -0.293 54.635 54.840 0.146 0.000 0.818 124 L CB 1.335 43.471 42.059 0.129 0.000 1.259 124 L HN 0.875 nan 8.230 nan 0.000 0.418 125 G N 3.226 112.144 108.800 0.196 0.000 2.696 125 G HA2 0.568 4.502 3.960 -0.043 0.000 0.295 125 G HA3 0.568 4.502 3.960 -0.043 0.000 0.295 125 G C -1.914 173.137 174.900 0.252 0.000 1.398 125 G CA -0.341 44.887 45.100 0.212 0.000 0.920 125 G HN 0.323 nan 8.290 nan 0.000 0.492 126 V N 1.711 121.817 119.914 0.321 0.000 2.349 126 V HA 0.361 4.455 4.120 -0.043 0.000 0.284 126 V C -0.012 176.130 176.094 0.080 0.000 1.014 126 V CA -0.753 61.679 62.300 0.219 0.000 0.826 126 V CB 0.751 32.778 31.823 0.341 0.000 1.009 126 V HN 0.944 nan 8.190 nan 0.000 0.431 127 E N 3.908 124.062 120.200 -0.077 0.000 2.283 127 E HA 0.664 4.988 4.350 -0.043 0.000 0.267 127 E C -1.388 174.903 176.600 -0.516 0.000 1.045 127 E CA -0.665 55.669 56.400 -0.110 0.000 0.884 127 E CB 1.381 31.107 29.700 0.044 0.000 1.106 127 E HN 0.416 nan 8.360 nan 0.000 0.408 128 F N 1.089 121.107 119.950 0.115 0.000 2.564 128 F HA 0.211 4.712 4.527 -0.044 0.000 0.361 128 F C -0.442 175.421 175.800 0.105 0.000 1.161 128 F CA -0.968 57.136 58.000 0.173 0.000 1.198 128 F CB 1.116 40.169 39.000 0.089 0.000 1.424 128 F HN 0.428 nan 8.300 nan 0.000 0.517 129 D N 1.348 121.758 120.400 0.016 0.000 2.295 129 D HA 0.141 4.755 4.640 -0.043 0.000 0.248 129 D C 1.088 177.296 176.300 -0.152 0.000 1.154 129 D CA 0.181 54.102 54.000 -0.132 0.000 0.857 129 D CB 1.511 42.066 40.800 -0.408 0.000 1.117 129 D HN 0.531 nan 8.370 nan 0.000 0.468 130 T N 0.821 115.396 114.554 0.034 0.000 3.023 130 T HA 0.185 4.509 4.350 -0.043 0.000 0.253 130 T C 0.377 175.150 174.700 0.121 0.000 1.038 130 T CA -0.404 61.734 62.100 0.063 0.000 0.962 130 T CB -0.070 68.893 68.868 0.159 0.000 1.018 130 T HN 0.232 nan 8.240 nan 0.000 0.521 131 F N 1.703 121.632 119.950 -0.035 0.000 2.529 131 F HA 0.655 5.156 4.527 -0.044 0.000 0.320 131 F C -0.404 175.356 175.800 -0.068 0.000 1.118 131 F CA -1.252 56.724 58.000 -0.041 0.000 0.915 131 F CB 2.313 41.297 39.000 -0.027 0.000 1.161 131 F HN -0.075 nan 8.300 nan 0.000 0.445 132 S N 5.058 120.254 115.700 -0.840 0.000 2.411 132 S HA 0.342 4.786 4.470 -0.043 0.000 0.304 132 S C -0.338 173.773 174.600 -0.814 0.000 1.098 132 S CA -0.397 57.429 58.200 -0.623 0.000 1.068 132 S CB -0.645 62.291 63.200 -0.440 0.000 1.032 132 S HN 0.772 nan 8.310 nan 0.000 0.511 133 N N 4.904 123.221 118.700 -0.638 0.000 2.413 133 N HA 0.359 5.073 4.740 -0.043 0.000 0.266 133 N C -1.556 173.502 175.510 -0.754 0.000 1.238 133 N CA -1.610 50.936 53.050 -0.840 0.000 0.972 133 N CB 0.425 37.870 38.487 -1.736 0.000 1.210 133 N HN 0.320 nan 8.380 nan 0.000 0.547 134 P HA -0.103 nan 4.420 nan 0.000 0.225 134 P C 0.179 177.409 177.300 -0.116 0.000 1.148 134 P CA 1.190 64.132 63.100 -0.263 0.000 0.779 134 P CB -0.059 31.582 31.700 -0.098 0.000 0.780 135 W N -0.690 120.611 121.300 0.001 0.000 3.290 135 W HA 0.378 5.012 4.660 -0.043 0.000 0.287 135 W C -0.315 176.194 176.519 -0.016 0.000 1.288 135 W CA -0.618 56.726 57.345 -0.002 0.000 1.725 135 W CB -0.841 28.625 29.460 0.011 0.000 1.103 135 W HN -0.279 nan 8.180 nan 0.000 0.670 136 D N 2.400 122.716 120.400 -0.139 0.000 2.277 136 D HA 0.258 4.872 4.640 -0.043 0.000 0.250 136 D C -1.936 174.291 176.300 -0.122 0.000 1.032 136 D CA -1.690 52.266 54.000 -0.072 0.000 0.947 136 D CB 1.147 41.885 40.800 -0.104 0.000 1.159 136 D HN -0.189 nan 8.370 nan 0.000 0.460 137 P HA 0.151 nan 4.420 nan 0.000 0.274 137 P C -2.010 175.202 177.300 -0.147 0.000 1.246 137 P CA -1.042 61.956 63.100 -0.170 0.000 0.795 137 P CB 0.511 32.065 31.700 -0.243 0.000 1.006 138 P HA -0.087 nan 4.420 nan 0.000 0.223 138 P C 0.063 177.315 177.300 -0.080 0.000 1.151 138 P CA 1.220 64.257 63.100 -0.105 0.000 0.787 138 P CB 0.278 31.926 31.700 -0.085 0.000 0.788 139 Q N 0.877 120.645 119.800 -0.053 0.000 2.304 139 Q HA 0.369 4.683 4.340 -0.043 0.000 0.260 139 Q C 0.019 176.068 176.000 0.083 0.000 0.965 139 Q CA -0.133 55.664 55.803 -0.011 0.000 0.898 139 Q CB 0.919 29.655 28.738 -0.003 0.000 1.196 139 Q HN 0.039 nan 8.270 nan 0.000 0.402 140 V N -0.193 119.730 119.914 0.015 0.000 2.841 140 V HA 0.793 4.887 4.120 -0.043 0.000 0.310 140 V C -2.499 173.504 176.094 -0.152 0.000 1.090 140 V CA -2.313 59.976 62.300 -0.018 0.000 0.930 140 V CB 1.737 33.528 31.823 -0.053 0.000 1.014 140 V HN 0.695 nan 8.190 nan 0.000 0.425 141 P HA 0.477 nan 4.420 nan 0.000 0.276 141 P C -1.236 175.845 177.300 -0.364 0.000 1.252 141 P CA 0.143 62.967 63.100 -0.460 0.000 0.802 141 P CB 0.691 31.912 31.700 -0.799 0.000 1.035 142 H N -1.045 118.019 119.070 -0.010 0.000 2.996 142 H HA 0.508 5.038 4.556 -0.043 0.000 0.368 142 H C -0.923 174.600 175.328 0.325 0.000 1.185 142 H CA -1.020 55.155 56.048 0.212 0.000 1.160 142 H CB 0.765 30.579 29.762 0.087 0.000 1.820 142 H HN 0.187 nan 8.280 nan 0.000 0.547 143 I N 1.439 122.241 120.570 0.387 0.000 2.472 143 I HA 0.494 4.638 4.170 -0.043 0.000 0.290 143 I C 0.672 176.854 176.117 0.109 0.000 1.016 143 I CA -0.200 61.106 61.300 0.010 0.000 1.348 143 I CB 1.656 39.611 38.000 -0.076 0.000 1.417 143 I HN 0.771 nan 8.210 nan 0.000 0.521 144 G N 5.915 114.720 108.800 0.008 0.000 2.667 144 G HA2 0.686 4.620 3.960 -0.043 0.000 0.298 144 G HA3 0.686 4.620 3.960 -0.043 0.000 0.298 144 G C -1.151 173.788 174.900 0.065 0.000 1.377 144 G CA -0.540 44.624 45.100 0.106 0.000 0.964 144 G HN 0.456 nan 8.290 nan 0.000 0.493 145 I N 1.937 122.562 120.570 0.092 0.000 2.312 145 I HA 0.239 4.383 4.170 -0.043 0.000 0.290 145 I C -0.930 175.256 176.117 0.115 0.000 1.008 145 I CA -0.715 60.654 61.300 0.115 0.000 1.226 145 I CB 1.596 39.668 38.000 0.120 0.000 1.371 145 I HN 0.218 nan 8.210 nan 0.000 0.468 146 D N 6.721 127.205 120.400 0.141 0.000 2.233 146 D HA 0.360 4.974 4.640 -0.043 0.000 0.240 146 D C -0.491 175.902 176.300 0.155 0.000 1.074 146 D CA -0.160 53.922 54.000 0.137 0.000 0.838 146 D CB 2.501 43.433 40.800 0.219 0.000 1.124 146 D HN 0.047 nan 8.370 nan 0.000 0.475 147 V N 3.935 123.909 119.914 0.101 0.000 2.340 147 V HA 0.192 4.286 4.120 -0.043 0.000 0.277 147 V C 0.193 176.347 176.094 0.100 0.000 1.017 147 V CA -0.829 61.539 62.300 0.113 0.000 0.820 147 V CB 0.651 32.525 31.823 0.085 0.000 1.028 147 V HN 0.535 nan 8.190 nan 0.000 0.436 148 N N 1.810 120.624 118.700 0.190 0.000 2.741 148 N HA -0.181 4.533 4.740 -0.043 0.000 0.251 148 N C -0.038 175.487 175.510 0.025 0.000 1.112 148 N CA 1.597 54.795 53.050 0.246 0.000 0.750 148 N CB -0.687 37.925 38.487 0.208 0.000 1.119 148 N HN 0.828 nan 8.380 nan 0.000 0.561 149 S N -1.269 114.182 115.700 -0.415 0.000 2.586 149 S HA 0.428 4.872 4.470 -0.043 0.000 0.277 149 S C 0.275 174.161 174.600 -1.190 0.000 1.131 149 S CA -0.650 57.007 58.200 -0.904 0.000 0.848 149 S CB 0.751 63.731 63.200 -0.366 0.000 1.091 149 S HN 0.017 nan 8.310 nan 0.000 0.453 150 I N 2.742 122.521 120.570 -1.318 0.000 3.111 150 I HA 0.261 4.405 4.170 -0.043 0.000 0.272 150 I C 0.878 176.779 176.117 -0.359 0.000 1.268 150 I CA 0.757 61.618 61.300 -0.732 0.000 1.467 150 I CB -0.156 37.455 38.000 -0.649 0.000 1.087 150 I HN 0.513 nan 8.210 nan 0.000 0.467 151 R N 1.229 121.517 120.500 -0.354 0.000 2.325 151 R HA 0.249 4.563 4.340 -0.043 0.000 0.323 151 R C 0.329 176.609 176.300 -0.033 0.000 1.177 151 R CA -0.170 55.876 56.100 -0.091 0.000 1.018 151 R CB -0.049 30.203 30.300 -0.080 0.000 1.070 151 R HN 0.194 nan 8.270 nan 0.000 0.495 152 S N 2.809 118.535 115.700 0.044 0.000 2.558 152 S HA -0.039 4.405 4.470 -0.043 0.000 0.287 152 S C 1.829 176.451 174.600 0.037 0.000 1.321 152 S CA -0.266 57.965 58.200 0.053 0.000 1.048 152 S CB 0.420 63.675 63.200 0.092 0.000 0.844 152 S HN 0.662 nan 8.310 nan 0.000 0.512 153 I N -1.815 118.780 120.570 0.042 0.000 3.419 153 I HA 0.363 4.507 4.170 -0.043 0.000 0.286 153 I C 0.439 176.581 176.117 0.041 0.000 1.268 153 I CA 0.479 61.801 61.300 0.038 0.000 1.414 153 I CB 0.052 38.079 38.000 0.044 0.000 1.074 153 I HN 0.280 nan 8.210 nan 0.000 0.457 154 K N 0.352 120.782 120.400 0.050 0.000 2.557 154 K HA 0.532 4.825 4.320 -0.043 0.000 0.257 154 K C -1.228 175.405 176.600 0.055 0.000 0.933 154 K CA -0.321 55.995 56.287 0.049 0.000 0.820 154 K CB 2.249 34.786 32.500 0.062 0.000 1.330 154 K HN 0.018 nan 8.250 nan 0.000 0.432 155 T N 2.318 116.895 114.554 0.038 0.000 2.906 155 T HA 0.562 4.886 4.350 -0.043 0.000 0.295 155 T C -1.824 172.917 174.700 0.069 0.000 1.061 155 T CA -0.450 61.674 62.100 0.039 0.000 1.000 155 T CB 1.470 70.283 68.868 -0.092 0.000 1.103 155 T HN 0.473 nan 8.240 nan 0.000 0.486 156 Q N 3.022 122.902 119.800 0.132 0.000 2.295 156 Q HA 0.461 4.775 4.340 -0.043 0.000 0.259 156 Q C -2.960 173.182 176.000 0.236 0.000 0.966 156 Q CA -1.785 54.116 55.803 0.163 0.000 0.763 156 Q CB 1.798 30.638 28.738 0.170 0.000 1.283 156 Q HN 0.225 nan 8.270 nan 0.000 0.445 157 P HA 0.337 nan 4.420 nan 0.000 0.271 157 P C -1.182 176.207 177.300 0.149 0.000 1.218 157 P CA -0.035 63.169 63.100 0.173 0.000 0.780 157 P CB 0.284 32.043 31.700 0.099 0.000 0.901 158 F N -1.111 118.737 119.950 -0.168 0.000 2.645 158 F HA 0.537 5.039 4.527 -0.043 0.000 0.310 158 F C -1.074 174.618 175.800 -0.181 0.000 1.102 158 F CA -1.407 56.251 58.000 -0.570 0.000 0.952 158 F CB 1.461 39.797 39.000 -1.107 0.000 1.326 158 F HN 0.165 nan 8.300 nan 0.000 0.456 159 Q N 2.761 122.584 119.800 0.039 0.000 2.274 159 Q HA 0.478 4.792 4.340 -0.043 0.000 0.256 159 Q C -1.265 174.816 176.000 0.134 0.000 0.927 159 Q CA -1.054 54.778 55.803 0.049 0.000 0.939 159 Q CB 1.614 30.445 28.738 0.155 0.000 1.201 159 Q HN 0.894 nan 8.270 nan 0.000 0.426 160 L N 3.962 125.168 121.223 -0.028 0.000 2.416 160 L HA 0.150 4.464 4.340 -0.043 0.000 0.272 160 L C -0.514 176.301 176.870 -0.093 0.000 1.161 160 L CA 0.587 55.477 54.840 0.084 0.000 0.845 160 L CB 0.887 42.973 42.059 0.045 0.000 1.119 160 L HN 0.591 nan 8.230 nan 0.000 0.464 161 D N 3.952 124.121 120.400 -0.385 0.000 2.485 161 D HA 0.068 4.682 4.640 -0.043 0.000 0.221 161 D C -0.422 175.762 176.300 -0.193 0.000 1.112 161 D CA -0.372 53.330 54.000 -0.498 0.000 0.911 161 D CB 0.169 40.279 40.800 -1.151 0.000 1.019 161 D HN 0.470 nan 8.370 nan 0.000 0.516 162 N N 1.355 120.012 118.700 -0.071 0.000 2.236 162 N HA -0.070 4.644 4.740 -0.043 0.000 0.274 162 N C 1.392 176.914 175.510 0.019 0.000 1.339 162 N CA 1.493 54.544 53.050 0.002 0.000 0.845 162 N CB 0.330 38.814 38.487 -0.005 0.000 1.091 162 N HN 0.703 nan 8.380 nan 0.000 0.489 163 G N 2.009 110.852 108.800 0.071 0.000 2.189 163 G HA2 -0.265 3.669 3.960 -0.043 0.000 0.267 163 G HA3 -0.265 3.669 3.960 -0.043 0.000 0.267 163 G C 0.055 175.012 174.900 0.094 0.000 0.975 163 G CA 0.219 45.370 45.100 0.085 0.000 0.644 163 G HN 0.610 nan 8.290 nan 0.000 0.537 164 Q N -0.179 119.676 119.800 0.092 0.000 2.260 164 Q HA 0.565 4.879 4.340 -0.043 0.000 0.242 164 Q C 0.569 176.683 176.000 0.189 0.000 0.932 164 Q CA -0.611 55.254 55.803 0.103 0.000 0.891 164 Q CB 1.758 30.519 28.738 0.038 0.000 1.222 164 Q HN 0.220 nan 8.270 nan 0.000 0.453 165 V N 1.434 121.402 119.914 0.090 0.000 2.508 165 V HA 0.376 4.470 4.120 -0.043 0.000 0.281 165 V C 0.072 176.097 176.094 -0.114 0.000 1.041 165 V CA -0.369 61.922 62.300 -0.014 0.000 1.016 165 V CB 0.756 32.501 31.823 -0.129 0.000 0.984 165 V HN 0.787 nan 8.190 nan 0.000 0.478 166 A N 5.346 127.874 122.820 -0.485 0.000 2.317 166 A HA 0.704 4.998 4.320 -0.043 0.000 0.327 166 A C -0.195 177.012 177.584 -0.627 0.000 1.178 166 A CA -0.774 50.734 52.037 -0.880 0.000 0.817 166 A CB 0.562 18.621 19.000 -1.568 0.000 1.189 166 A HN 0.750 nan 8.150 nan 0.000 0.489 167 N N 0.937 119.365 118.700 -0.454 0.000 2.421 167 N HA 0.522 5.235 4.740 -0.043 0.000 0.285 167 N C -1.017 174.274 175.510 -0.366 0.000 1.027 167 N CA -0.178 52.684 53.050 -0.314 0.000 0.918 167 N CB 1.852 40.225 38.487 -0.189 0.000 1.152 167 N HN 0.314 nan 8.380 nan 0.000 0.485 168 V N 1.852 121.495 119.914 -0.452 0.000 2.604 168 V HA 0.527 4.621 4.120 -0.043 0.000 0.305 168 V C -0.195 175.676 176.094 -0.373 0.000 1.043 168 V CA -0.772 61.227 62.300 -0.501 0.000 0.888 168 V CB 2.209 33.442 31.823 -0.984 0.000 0.995 168 V HN 0.289 nan 8.190 nan 0.000 0.429 169 V N 5.780 125.569 119.914 -0.208 0.000 2.525 169 V HA 0.553 4.647 4.120 -0.043 0.000 0.299 169 V C -0.580 175.452 176.094 -0.103 0.000 1.034 169 V CA -0.323 61.892 62.300 -0.142 0.000 0.863 169 V CB 1.782 33.536 31.823 -0.116 0.000 0.999 169 V HN 0.701 nan 8.190 nan 0.000 0.423 170 I N 4.617 125.135 120.570 -0.087 0.000 2.418 170 I HA 0.565 4.709 4.170 -0.043 0.000 0.287 170 I C -0.353 175.683 176.117 -0.135 0.000 1.008 170 I CA -0.492 60.778 61.300 -0.051 0.000 1.104 170 I CB 1.896 39.931 38.000 0.058 0.000 1.264 170 I HN 0.519 nan 8.210 nan 0.000 0.438 171 K N 5.588 125.800 120.400 -0.313 0.000 2.378 171 K HA 0.461 4.755 4.320 -0.043 0.000 0.252 171 K C -1.966 174.399 176.600 -0.392 0.000 0.931 171 K CA -0.703 55.316 56.287 -0.446 0.000 0.794 171 K CB 2.237 34.334 32.500 -0.671 0.000 1.181 171 K HN 0.484 nan 8.250 nan 0.000 0.425 172 Y N 3.052 122.970 120.300 -0.636 0.000 2.326 172 Y HA 0.314 4.838 4.550 -0.043 0.000 0.329 172 Y C -1.315 174.382 175.900 -0.338 0.000 0.973 172 Y CA -0.900 56.859 58.100 -0.568 0.000 1.162 172 Y CB 1.361 39.109 38.460 -1.186 0.000 1.147 172 Y HN 0.569 nan 8.280 nan 0.000 0.456 173 D N 5.657 125.656 120.400 -0.669 0.000 2.396 173 D HA 0.293 4.907 4.640 -0.043 0.000 0.225 173 D C 0.766 176.627 176.300 -0.732 0.000 1.121 173 D CA 0.176 53.882 54.000 -0.491 0.000 0.853 173 D CB 1.913 42.564 40.800 -0.248 0.000 1.043 173 D HN 0.828 nan 8.370 nan 0.000 0.500 174 A N 2.560 125.073 122.820 -0.512 0.000 1.940 174 A HA -0.219 4.075 4.320 -0.043 0.000 0.219 174 A C 2.163 179.633 177.584 -0.189 0.000 1.176 174 A CA 1.990 53.853 52.037 -0.289 0.000 0.631 174 A CB -0.285 18.714 19.000 -0.003 0.000 0.814 174 A HN 0.548 nan 8.150 nan 0.000 0.446 175 S N 0.456 116.058 115.700 -0.163 0.000 2.356 175 S HA -0.169 4.275 4.470 -0.043 0.000 0.223 175 S C 2.001 176.531 174.600 -0.115 0.000 1.032 175 S CA 1.768 59.903 58.200 -0.108 0.000 1.005 175 S CB -0.893 62.254 63.200 -0.088 0.000 0.867 175 S HN 0.978 nan 8.310 nan 0.000 0.449 176 S N 0.850 116.455 115.700 -0.158 0.000 2.524 176 S HA 0.272 4.716 4.470 -0.043 0.000 0.216 176 S C 0.586 175.102 174.600 -0.141 0.000 0.987 176 S CA 0.054 58.174 58.200 -0.134 0.000 0.909 176 S CB -0.557 62.560 63.200 -0.138 0.000 0.781 176 S HN 0.547 nan 8.310 nan 0.000 0.521 177 K N 0.257 120.519 120.400 -0.229 0.000 3.230 177 K HA -0.126 4.168 4.320 -0.043 0.000 0.285 177 K C -0.786 175.753 176.600 -0.100 0.000 1.196 177 K CA 0.743 56.928 56.287 -0.169 0.000 0.838 177 K CB -2.092 30.415 32.500 0.012 0.000 1.262 177 K HN 0.541 nan 8.250 nan 0.000 0.492 178 I N 1.551 121.990 120.570 -0.218 0.000 2.331 178 I HA 0.181 4.325 4.170 -0.043 0.000 0.292 178 I C 0.041 176.199 176.117 0.069 0.000 0.998 178 I CA -1.012 60.255 61.300 -0.055 0.000 1.267 178 I CB 0.950 38.883 38.000 -0.113 0.000 1.386 178 I HN -0.013 nan 8.210 nan 0.000 0.476 179 L N 8.509 129.882 121.223 0.250 0.000 2.276 179 L HA 0.403 4.717 4.340 -0.043 0.000 0.286 179 L C -0.589 176.451 176.870 0.284 0.000 1.024 179 L CA 0.023 55.062 54.840 0.331 0.000 0.826 179 L CB 0.247 42.510 42.059 0.341 0.000 1.211 179 L HN 0.600 nan 8.230 nan 0.000 0.422 180 H N 3.576 122.674 119.070 0.047 0.000 2.489 180 H HA 0.936 5.467 4.556 -0.043 0.000 0.343 180 H C -0.929 174.429 175.328 0.050 0.000 1.086 180 H CA -0.932 55.139 56.048 0.038 0.000 1.198 180 H CB 1.425 31.188 29.762 0.002 0.000 1.490 180 H HN 0.746 nan 8.280 nan 0.000 0.504 181 A N 3.107 126.011 122.820 0.139 0.000 2.374 181 A HA 0.669 4.963 4.320 -0.043 0.000 0.317 181 A C -1.102 176.537 177.584 0.092 0.000 1.094 181 A CA -0.786 51.305 52.037 0.089 0.000 0.765 181 A CB 1.603 20.683 19.000 0.133 0.000 1.268 181 A HN 0.532 nan 8.150 nan 0.000 0.438 182 V N 1.884 121.830 119.914 0.053 0.000 2.709 182 V HA 0.604 4.698 4.120 -0.043 0.000 0.308 182 V C -0.743 175.359 176.094 0.013 0.000 1.062 182 V CA -0.449 61.878 62.300 0.045 0.000 0.901 182 V CB 1.710 33.538 31.823 0.009 0.000 1.003 182 V HN 0.877 nan 8.190 nan 0.000 0.425 183 L N 4.814 126.059 121.223 0.037 0.000 2.381 183 L HA 0.861 5.175 4.340 -0.043 0.000 0.274 183 L C -1.407 175.440 176.870 -0.038 0.000 0.988 183 L CA -0.353 54.453 54.840 -0.055 0.000 0.824 183 L CB 1.847 43.857 42.059 -0.083 0.000 1.263 183 L HN 0.500 nan 8.230 nan 0.000 0.410 184 V N 4.401 124.217 119.914 -0.164 0.000 2.588 184 V HA 0.381 4.475 4.120 -0.043 0.000 0.304 184 V C -1.268 174.711 176.094 -0.190 0.000 1.042 184 V CA -0.525 61.708 62.300 -0.112 0.000 0.877 184 V CB 1.832 33.602 31.823 -0.089 0.000 0.996 184 V HN 0.516 nan 8.190 nan 0.000 0.425 185 Y N 5.738 126.037 120.300 -0.003 0.000 2.491 185 Y HA 0.371 4.895 4.550 -0.043 0.000 0.334 185 Y C -1.731 174.155 175.900 -0.024 0.000 0.969 185 Y CA -2.234 55.860 58.100 -0.010 0.000 1.241 185 Y CB 1.788 40.285 38.460 0.062 0.000 1.105 185 Y HN 0.496 nan 8.280 nan 0.000 0.503 186 P HA -0.211 nan 4.420 nan 0.000 0.218 186 P C 1.617 178.950 177.300 0.056 0.000 1.148 186 P CA 2.140 65.267 63.100 0.045 0.000 0.822 186 P CB 0.318 32.022 31.700 0.007 0.000 0.784 187 S N -0.248 115.502 115.700 0.082 0.000 2.359 187 S HA -0.199 4.245 4.470 -0.043 0.000 0.222 187 S C 2.062 176.679 174.600 0.028 0.000 1.038 187 S CA 2.128 60.352 58.200 0.041 0.000 1.051 187 S CB -1.674 61.540 63.200 0.024 0.000 0.944 187 S HN 0.299 nan 8.310 nan 0.000 0.433 188 S N -0.184 115.542 115.700 0.045 0.000 2.517 188 S HA 0.502 4.946 4.470 -0.043 0.000 0.214 188 S C 1.635 176.257 174.600 0.037 0.000 0.991 188 S CA 0.504 58.721 58.200 0.029 0.000 0.906 188 S CB -0.133 63.076 63.200 0.016 0.000 0.789 188 S HN 1.629 nan 8.310 nan 0.000 0.513 189 G N 1.182 110.015 108.800 0.056 0.000 2.159 189 G HA2 -0.124 3.810 3.960 -0.043 0.000 0.256 189 G HA3 -0.124 3.810 3.960 -0.043 0.000 0.256 189 G C 0.278 175.182 174.900 0.007 0.000 0.977 189 G CA -0.069 45.046 45.100 0.025 0.000 0.652 189 G HN 1.304 nan 8.290 nan 0.000 0.531 190 A N -0.096 122.752 122.820 0.045 0.000 2.477 190 A HA 0.639 4.933 4.320 -0.043 0.000 0.246 190 A C 0.361 177.850 177.584 -0.159 0.000 1.078 190 A CA 0.499 52.501 52.037 -0.058 0.000 0.770 190 A CB 0.203 19.261 19.000 0.096 0.000 1.011 190 A HN 0.907 nan 8.150 nan 0.000 0.494 191 I N 2.124 122.469 120.570 -0.374 0.000 2.466 191 I HA 0.390 4.534 4.170 -0.043 0.000 0.289 191 I C -1.361 174.479 176.117 -0.461 0.000 1.026 191 I CA -0.327 60.802 61.300 -0.285 0.000 1.078 191 I CB 1.669 39.585 38.000 -0.140 0.000 1.249 191 I HN 0.643 nan 8.210 nan 0.000 0.429 192 Y N 3.155 123.483 120.300 0.046 0.000 2.446 192 Y HA 0.625 5.149 4.550 -0.044 0.000 0.345 192 Y C 0.279 176.207 175.900 0.047 0.000 0.984 192 Y CA -0.818 57.322 58.100 0.068 0.000 1.058 192 Y CB 2.355 40.871 38.460 0.094 0.000 1.220 192 Y HN 0.382 nan 8.280 nan 0.000 0.455 193 T N 4.224 118.898 114.554 0.200 0.000 2.900 193 T HA 0.760 5.084 4.350 -0.043 0.000 0.295 193 T C -1.676 173.108 174.700 0.139 0.000 1.044 193 T CA -0.563 61.621 62.100 0.139 0.000 0.995 193 T CB 0.908 69.832 68.868 0.092 0.000 1.072 193 T HN 0.671 nan 8.240 nan 0.000 0.473 194 I N 2.886 123.532 120.570 0.127 0.000 2.692 194 I HA 0.762 4.906 4.170 -0.043 0.000 0.293 194 I C -1.562 174.628 176.117 0.122 0.000 1.200 194 I CA -0.588 60.782 61.300 0.116 0.000 1.036 194 I CB 1.695 39.762 38.000 0.112 0.000 1.258 194 I HN 0.885 nan 8.210 nan 0.000 0.421 195 A N 5.095 127.976 122.820 0.102 0.000 2.549 195 A HA 0.886 5.180 4.320 -0.043 0.000 0.297 195 A C -1.473 176.161 177.584 0.083 0.000 1.061 195 A CA -0.392 51.708 52.037 0.105 0.000 0.690 195 A CB 2.093 21.131 19.000 0.063 0.000 1.287 195 A HN 0.642 nan 8.150 nan 0.000 0.402 196 E N 0.515 120.773 120.200 0.096 0.000 2.407 196 E HA 0.564 4.888 4.350 -0.043 0.000 0.279 196 E C -1.762 174.896 176.600 0.096 0.000 1.012 196 E CA -0.483 55.967 56.400 0.083 0.000 0.800 196 E CB 1.240 30.993 29.700 0.089 0.000 1.276 196 E HN 0.574 nan 8.360 nan 0.000 0.452 197 I N 2.268 122.883 120.570 0.075 0.000 2.371 197 I HA 0.389 4.533 4.170 -0.043 0.000 0.290 197 I C -0.570 175.615 176.117 0.113 0.000 1.028 197 I CA -0.621 60.728 61.300 0.082 0.000 1.345 197 I CB 0.939 38.965 38.000 0.044 0.000 1.407 197 I HN 0.175 nan 8.210 nan 0.000 0.501 198 V N 5.080 125.102 119.914 0.179 0.000 2.567 198 V HA 0.206 4.300 4.120 -0.043 0.000 0.298 198 V C -0.702 175.512 176.094 0.199 0.000 1.047 198 V CA -0.682 61.719 62.300 0.168 0.000 0.880 198 V CB 1.943 33.867 31.823 0.169 0.000 1.009 198 V HN 0.601 nan 8.190 nan 0.000 0.429 199 D N 3.515 123.973 120.400 0.096 0.000 2.428 199 D HA 0.233 4.847 4.640 -0.043 0.000 0.221 199 D C 1.165 177.445 176.300 -0.034 0.000 1.123 199 D CA -0.227 53.808 54.000 0.058 0.000 0.869 199 D CB 1.855 42.652 40.800 -0.005 0.000 1.032 199 D HN 0.423 nan 8.370 nan 0.000 0.506 200 V N 2.571 122.451 119.914 -0.056 0.000 2.688 200 V HA -0.200 3.893 4.120 -0.043 0.000 0.256 200 V C 1.853 177.750 176.094 -0.329 0.000 1.084 200 V CA 1.163 63.372 62.300 -0.151 0.000 1.103 200 V CB -0.644 31.084 31.823 -0.158 0.000 0.688 200 V HN 0.366 nan 8.190 nan 0.000 0.480 201 K N 0.276 120.345 120.400 -0.551 0.000 2.209 201 K HA -0.121 4.173 4.320 -0.043 0.000 0.204 201 K C 2.182 178.452 176.600 -0.551 0.000 1.048 201 K CA 1.734 57.361 56.287 -1.100 0.000 0.940 201 K CB -0.174 31.698 32.500 -1.046 0.000 0.729 201 K HN 0.643 nan 8.250 nan 0.000 0.451 202 Q N -0.127 119.518 119.800 -0.258 0.000 2.425 202 Q HA 0.011 4.325 4.340 -0.043 0.000 0.204 202 Q C 1.549 177.538 176.000 -0.019 0.000 0.933 202 Q CA 0.355 56.099 55.803 -0.099 0.000 0.939 202 Q CB 0.668 29.372 28.738 -0.057 0.000 1.044 202 Q HN 0.091 nan 8.270 nan 0.000 0.513 203 V N -0.284 119.619 119.914 -0.018 0.000 2.840 203 V HA 0.106 4.200 4.120 -0.043 0.000 0.234 203 V C 0.831 176.996 176.094 0.117 0.000 1.159 203 V CA 0.404 62.738 62.300 0.057 0.000 1.194 203 V CB 0.228 32.084 31.823 0.054 0.000 0.971 203 V HN 0.118 nan 8.190 nan 0.000 0.494 204 L N 2.202 123.505 121.223 0.133 0.000 2.375 204 L HA 0.453 4.767 4.340 -0.043 0.000 0.268 204 L C -2.301 174.832 176.870 0.439 0.000 1.058 204 L CA -1.753 53.227 54.840 0.233 0.000 0.803 204 L CB 0.914 43.095 42.059 0.204 0.000 1.212 204 L HN 0.120 nan 8.230 nan 0.000 0.451 205 P HA 0.147 nan 4.420 nan 0.000 0.277 205 P C -0.232 177.219 177.300 0.252 0.000 1.271 205 P CA -0.443 62.846 63.100 0.314 0.000 0.795 205 P CB 0.872 32.686 31.700 0.190 0.000 1.101 206 E N -0.519 119.607 120.200 -0.125 0.000 2.110 206 E HA -0.137 4.187 4.350 -0.043 0.000 0.193 206 E C -0.147 176.352 176.600 -0.167 0.000 0.988 206 E CA 1.464 57.596 56.400 -0.446 0.000 0.804 206 E CB -0.100 29.292 29.700 -0.512 0.000 0.745 206 E HN 0.459 nan 8.360 nan 0.000 0.458 207 W N 0.542 121.844 121.300 0.004 0.000 2.587 207 W HA 0.395 5.033 4.660 -0.037 0.000 0.324 207 W C -0.536 176.003 176.519 0.034 0.000 1.040 207 W CA -0.808 56.550 57.345 0.022 0.000 1.222 207 W CB 1.428 30.847 29.460 -0.067 0.000 1.381 207 W HN -0.264 nan 8.180 nan 0.000 0.483 208 V N -0.620 119.436 119.914 0.236 0.000 3.102 208 V HA 0.629 4.723 4.120 -0.043 0.000 0.312 208 V C -1.046 175.091 176.094 0.071 0.000 1.135 208 V CA -1.049 61.326 62.300 0.124 0.000 1.022 208 V CB 2.156 34.010 31.823 0.051 0.000 1.056 208 V HN 0.326 nan 8.190 nan 0.000 0.436 209 D N 1.645 122.044 120.400 -0.003 0.000 2.168 209 D HA 0.626 5.240 4.640 -0.043 0.000 0.246 209 D C -0.188 175.975 176.300 -0.229 0.000 1.050 209 D CA 0.042 54.003 54.000 -0.065 0.000 0.857 209 D CB 1.927 42.695 40.800 -0.054 0.000 1.169 209 D HN 0.969 nan 8.370 nan 0.000 0.453 210 V N -0.367 119.399 119.914 -0.247 0.000 2.547 210 V HA 1.039 5.133 4.120 -0.043 0.000 0.299 210 V C 0.346 176.248 176.094 -0.320 0.000 1.040 210 V CA -0.430 61.627 62.300 -0.406 0.000 0.913 210 V CB 1.378 32.962 31.823 -0.398 0.000 0.992 210 V HN 0.582 nan 8.190 nan 0.000 0.449 211 G N 2.731 111.084 108.800 -0.746 0.000 2.548 211 G HA2 0.637 4.571 3.960 -0.043 0.000 0.301 211 G HA3 0.637 4.571 3.960 -0.043 0.000 0.301 211 G C -1.934 172.538 174.900 -0.713 0.000 1.349 211 G CA -1.007 43.727 45.100 -0.609 0.000 0.792 211 G HN 0.876 nan 8.290 nan 0.000 0.481 212 L N 0.401 121.346 121.223 -0.462 0.000 2.381 212 L HA 0.797 5.111 4.340 -0.043 0.000 0.268 212 L C -0.106 176.723 176.870 -0.068 0.000 0.997 212 L CA -0.886 53.746 54.840 -0.347 0.000 0.818 212 L CB 2.303 43.941 42.059 -0.703 0.000 1.310 212 L HN 0.588 nan 8.230 nan 0.000 0.416 213 S N 0.753 116.431 115.700 -0.036 0.000 2.549 213 S HA 0.916 5.360 4.470 -0.043 0.000 0.280 213 S C -0.773 173.707 174.600 -0.200 0.000 1.109 213 S CA -0.329 57.804 58.200 -0.112 0.000 0.905 213 S CB 2.000 65.078 63.200 -0.204 0.000 1.081 213 S HN 0.818 nan 8.310 nan 0.000 0.477 214 G N 1.014 109.670 108.800 -0.241 0.000 2.660 214 G HA2 0.842 4.776 3.960 -0.043 0.000 0.294 214 G HA3 0.842 4.776 3.960 -0.043 0.000 0.294 214 G C -1.339 173.368 174.900 -0.322 0.000 1.369 214 G CA -0.250 44.623 45.100 -0.377 0.000 0.912 214 G HN 1.181 nan 8.290 nan 0.000 0.479 215 A N 0.275 122.864 122.820 -0.384 0.000 2.547 215 A HA 0.909 5.203 4.320 -0.043 0.000 0.297 215 A C 0.014 177.588 177.584 -0.018 0.000 1.056 215 A CA -0.056 51.881 52.037 -0.167 0.000 0.688 215 A CB 1.446 20.368 19.000 -0.131 0.000 1.282 215 A HN 1.628 nan 8.150 nan 0.000 0.400 216 T N -0.469 114.147 114.554 0.102 0.000 2.937 216 T HA 0.753 5.077 4.350 -0.043 0.000 0.283 216 T C 0.797 175.647 174.700 0.250 0.000 1.012 216 T CA -0.048 62.181 62.100 0.216 0.000 0.997 216 T CB 1.223 70.231 68.868 0.233 0.000 1.136 216 T HN 1.592 nan 8.240 nan 0.000 0.551 217 G N -0.801 108.134 108.800 0.225 0.000 2.699 217 G HA2 0.438 4.372 3.960 -0.043 0.000 0.246 217 G HA3 0.438 4.372 3.960 -0.043 0.000 0.246 217 G C 1.022 176.100 174.900 0.297 0.000 1.219 217 G CA -0.369 44.828 45.100 0.162 0.000 0.866 217 G HN 1.097 nan 8.290 nan 0.000 0.572 218 A N -0.302 122.435 122.820 -0.138 0.000 2.123 218 A HA 0.218 4.512 4.320 -0.043 0.000 0.214 218 A C 1.272 178.860 177.584 0.008 0.000 1.152 218 A CA 1.243 53.039 52.037 -0.401 0.000 0.728 218 A CB -0.280 18.130 19.000 -0.984 0.000 0.814 218 A HN 0.787 nan 8.150 nan 0.000 0.464 219 Q N -1.089 118.633 119.800 -0.131 0.000 2.351 219 Q HA 0.589 4.903 4.340 -0.043 0.000 0.273 219 Q C -0.331 175.103 176.000 -0.943 0.000 1.077 219 Q CA -1.096 54.439 55.803 -0.446 0.000 0.843 219 Q CB 1.191 29.724 28.738 -0.341 0.000 1.367 219 Q HN 0.221 nan 8.270 nan 0.000 0.449 220 R N 1.067 120.644 120.500 -1.539 0.000 2.504 220 R HA -0.120 4.194 4.340 -0.043 0.000 0.291 220 R C -0.628 175.156 176.300 -0.859 0.000 0.974 220 R CA 1.260 56.284 56.100 -1.792 0.000 1.077 220 R CB -0.093 29.568 30.300 -1.065 0.000 0.926 220 R HN 0.847 nan 8.270 nan 0.000 0.407 221 D N 1.030 121.045 120.400 -0.641 0.000 3.028 221 D HA -0.201 4.413 4.640 -0.043 0.000 0.207 221 D C -0.730 175.574 176.300 0.007 0.000 1.100 221 D CA 1.629 55.555 54.000 -0.123 0.000 0.995 221 D CB -1.105 39.555 40.800 -0.232 0.000 1.108 221 D HN 0.658 nan 8.370 nan 0.000 0.421 222 A N 0.112 122.899 122.820 -0.053 0.000 2.915 222 A HA 0.613 4.907 4.320 -0.043 0.000 0.292 222 A C 0.633 178.292 177.584 0.124 0.000 1.632 222 A CA 0.879 52.916 52.037 0.001 0.000 1.337 222 A CB -0.002 18.931 19.000 -0.111 0.000 1.111 222 A HN 0.482 nan 8.150 nan 0.000 0.569 223 A N 2.120 125.037 122.820 0.162 0.000 2.588 223 A HA 0.920 5.214 4.320 -0.043 0.000 0.290 223 A C -0.687 176.964 177.584 0.110 0.000 1.136 223 A CA -0.219 51.925 52.037 0.178 0.000 0.681 223 A CB 1.236 20.376 19.000 0.232 0.000 1.282 223 A HN 1.019 nan 8.150 nan 0.000 0.421 224 E N -1.010 119.217 120.200 0.045 0.000 2.422 224 E HA 0.534 4.858 4.350 -0.043 0.000 0.280 224 E C -0.772 175.685 176.600 -0.239 0.000 1.091 224 E CA -0.470 55.884 56.400 -0.077 0.000 0.849 224 E CB 0.830 30.482 29.700 -0.079 0.000 1.353 224 E HN 0.910 nan 8.360 nan 0.000 0.449 225 T N -1.334 113.071 114.554 -0.249 0.000 2.874 225 T HA 0.476 4.800 4.350 -0.043 0.000 0.281 225 T C -0.389 173.988 174.700 -0.538 0.000 0.994 225 T CA -0.426 61.523 62.100 -0.252 0.000 1.015 225 T CB 0.555 69.375 68.868 -0.081 0.000 1.028 225 T HN 0.591 nan 8.240 nan 0.000 0.523 226 H N -0.090 119.001 119.070 0.035 0.000 2.490 226 H HA 0.345 4.874 4.556 -0.043 0.000 0.230 226 H C -1.208 174.098 175.328 -0.037 0.000 1.417 226 H CA -0.811 55.246 56.048 0.015 0.000 1.449 226 H CB 0.222 29.962 29.762 -0.037 0.000 1.649 226 H HN 0.550 nan 8.280 nan 0.000 0.519 227 D N 1.750 122.170 120.400 0.034 0.000 2.225 227 D HA 0.267 4.881 4.640 -0.043 0.000 0.248 227 D C -0.034 176.132 176.300 -0.224 0.000 1.096 227 D CA -0.364 53.550 54.000 -0.144 0.000 0.863 227 D CB 2.460 43.131 40.800 -0.214 0.000 1.156 227 D HN 0.130 nan 8.370 nan 0.000 0.450 228 V N 3.095 122.834 119.914 -0.292 0.000 2.495 228 V HA 0.164 4.258 4.120 -0.043 0.000 0.298 228 V C -0.062 175.991 176.094 -0.069 0.000 1.031 228 V CA -0.560 61.678 62.300 -0.103 0.000 0.871 228 V CB 1.337 33.122 31.823 -0.063 0.000 0.988 228 V HN 0.524 nan 8.190 nan 0.000 0.432 229 Y N 1.764 122.322 120.300 0.429 0.000 2.524 229 Y HA 0.273 4.797 4.550 -0.043 0.000 0.270 229 Y C 1.256 177.382 175.900 0.377 0.000 1.094 229 Y CA 0.371 58.711 58.100 0.399 0.000 1.276 229 Y CB 0.612 39.207 38.460 0.225 0.000 1.130 229 Y HN 0.719 nan 8.280 nan 0.000 0.536 230 S N -2.139 113.900 115.700 0.565 0.000 2.565 230 S HA 0.535 4.979 4.470 -0.043 0.000 0.269 230 S C -2.017 172.983 174.600 0.666 0.000 1.153 230 S CA -0.758 57.650 58.200 0.347 0.000 0.835 230 S CB 2.247 65.594 63.200 0.246 0.000 1.122 230 S HN 0.198 nan 8.310 nan 0.000 0.462 231 W N 2.043 123.585 121.300 0.403 0.000 3.775 231 W HA 0.628 5.264 4.660 -0.040 0.000 0.315 231 W C -1.440 175.372 176.519 0.488 0.000 1.169 231 W CA -0.216 57.459 57.345 0.550 0.000 1.266 231 W CB 1.293 31.192 29.460 0.732 0.000 1.269 231 W HN 1.270 nan 8.180 nan 0.000 0.471 232 S N 4.516 120.355 115.700 0.233 0.000 2.568 232 S HA 0.913 5.357 4.470 -0.043 0.000 0.293 232 S C -1.499 172.781 174.600 -0.533 0.000 1.089 232 S CA -0.662 57.380 58.200 -0.263 0.000 0.945 232 S CB 2.876 65.995 63.200 -0.135 0.000 1.077 232 S HN 0.714 nan 8.310 nan 0.000 0.485 233 F N 0.484 119.694 119.950 -1.233 0.000 2.641 233 F HA 0.668 5.170 4.527 -0.043 0.000 0.308 233 F C -1.312 174.065 175.800 -0.704 0.000 1.105 233 F CA -0.253 57.156 58.000 -0.984 0.000 0.964 233 F CB 1.829 39.970 39.000 -1.432 0.000 1.294 233 F HN 0.889 nan 8.300 nan 0.000 0.442 234 Q N 3.736 122.893 119.800 -1.072 0.000 2.352 234 Q HA 0.765 5.079 4.340 -0.043 0.000 0.270 234 Q C -2.223 173.355 176.000 -0.704 0.000 1.006 234 Q CA -0.850 54.573 55.803 -0.633 0.000 0.880 234 Q CB 2.345 30.866 28.738 -0.362 0.000 1.392 234 Q HN 1.045 nan 8.270 nan 0.000 0.401 235 A N 1.847 124.486 122.820 -0.302 0.000 2.486 235 A HA 0.839 5.133 4.320 -0.043 0.000 0.300 235 A C -1.382 176.206 177.584 0.006 0.000 1.048 235 A CA -0.496 51.491 52.037 -0.083 0.000 0.696 235 A CB 2.371 21.434 19.000 0.105 0.000 1.278 235 A HN 0.496 nan 8.150 nan 0.000 0.405 236 S N 1.332 117.049 115.700 0.029 0.000 2.647 236 S HA 0.493 4.937 4.470 -0.043 0.000 0.300 236 S C -1.040 173.576 174.600 0.027 0.000 1.129 236 S CA -0.358 57.853 58.200 0.019 0.000 1.029 236 S CB 1.088 64.286 63.200 -0.004 0.000 1.007 236 S HN 0.640 nan 8.310 nan 0.000 0.484 237 L N 5.087 126.312 121.223 0.003 0.000 2.264 237 L HA 0.414 4.728 4.340 -0.043 0.000 0.287 237 L C -2.563 174.293 176.870 -0.024 0.000 1.039 237 L CA -2.407 52.413 54.840 -0.034 0.000 0.829 237 L CB 1.385 43.360 42.059 -0.139 0.000 1.211 237 L HN 0.318 nan 8.230 nan 0.000 0.427 238 P HA 0.108 nan 4.420 nan 0.000 0.260 238 P C -0.927 176.370 177.300 -0.005 0.000 1.207 238 P CA 0.468 63.566 63.100 -0.003 0.000 0.780 238 P CB 0.551 32.253 31.700 0.002 0.000 0.789 239 E N 0.000 120.201 120.200 0.001 0.000 2.725 239 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 239 E CA 0.000 56.405 56.400 0.009 0.000 0.976 239 E CB 0.000 29.706 29.700 0.010 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440