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 1aa1_1_H DATA FIRST_RESID 21 DATA SEQUENCE KLTYYTPEYE TLDTDILAAF RVSPQPGVPP EEAGAAVAAE SSTGTWTTVW DATA SEQUENCE TDGLTNLDRY KGRCYHIEPV AGEENQYICY VAYPLDLFEE GSVTNMFTSI DATA SEQUENCE VGNVFGFKAL RALRLEDLRI PVAYVKTFQG PPHGIQVERD KLNKYGRPLL DATA SEQUENCE GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP FMRWRDRFLF DATA SEQUENCE CAEALYKAQA ETGEIKGHYL NATAGTCEDM MKRAVFAREL GVPIVMHDYL DATA SEQUENCE TGGFTANTTL SHYCRDNGLL LHIHRAMHAV IDRQKNHGMH FRVLAKALRL DATA SEQUENCE SGGDHIHSGT VVXXXXXERD ITLGFVDLLR DDYTEKDRSR GIYFTQSWVS DATA SEQUENCE TPGVLPVASG GIHVWHMPAL TEIFGDDSVL QFGGGTLGHP WGNAPGAVAN DATA SEQUENCE RVALEACVQA RNEGRDLARE GNTIIREATK WSPELAAACE VWK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.694 176.600 0.156 0.000 0.988 21 K CA 0.000 56.376 56.287 0.149 0.000 0.838 21 K CB 0.000 32.554 32.500 0.090 0.000 1.064 22 L N 2.629 123.911 121.223 0.099 0.000 2.012 22 L HA -0.022 4.402 4.340 0.140 0.000 0.210 22 L C 1.856 178.713 176.870 -0.022 0.000 1.073 22 L CA 2.721 57.588 54.840 0.044 0.000 0.748 22 L CB -1.339 40.733 42.059 0.021 0.000 0.891 22 L HN 0.595 nan 8.230 nan 0.000 0.431 23 T N -2.461 112.042 114.554 -0.084 0.000 2.942 23 T HA -0.114 4.320 4.350 0.140 0.000 0.265 23 T C 1.529 175.924 174.700 -0.508 0.000 1.062 23 T CA 1.060 62.947 62.100 -0.356 0.000 1.139 23 T CB -0.250 68.260 68.868 -0.596 0.000 0.883 23 T HN 0.254 nan 8.240 nan 0.000 0.468 24 Y N -1.092 119.208 120.300 -0.001 0.000 2.481 24 Y HA 0.361 4.995 4.550 0.140 0.000 0.258 24 Y C 0.454 176.387 175.900 0.055 0.000 1.103 24 Y CA -1.182 56.914 58.100 -0.007 0.000 1.287 24 Y CB 0.294 38.737 38.460 -0.029 0.000 1.108 24 Y HN 0.146 nan 8.280 nan 0.000 0.529 25 Y N 1.585 121.927 120.300 0.071 0.000 2.434 25 Y HA 0.422 5.056 4.550 0.140 0.000 0.341 25 Y C -0.436 175.485 175.900 0.036 0.000 0.965 25 Y CA -1.209 56.917 58.100 0.044 0.000 1.205 25 Y CB 0.731 39.205 38.460 0.023 0.000 1.121 25 Y HN -0.146 nan 8.280 nan 0.000 0.507 26 T N 9.321 123.700 114.554 -0.292 0.000 3.401 26 T HA 0.179 4.613 4.350 0.140 0.000 0.341 26 T C -2.006 172.578 174.700 -0.193 0.000 1.674 26 T CA -1.013 60.950 62.100 -0.228 0.000 1.600 26 T CB 0.701 69.518 68.868 -0.086 0.000 0.974 26 T HN 0.493 nan 8.240 nan 0.000 0.672 27 P HA -0.114 nan 4.420 nan 0.000 0.228 27 P C 1.137 178.439 177.300 0.004 0.000 1.151 27 P CA 0.971 63.953 63.100 -0.196 0.000 0.770 27 P CB 0.429 31.948 31.700 -0.301 0.000 0.786 28 E N -0.949 119.248 120.200 -0.005 0.000 2.472 28 E HA -0.084 4.350 4.350 0.140 0.000 0.196 28 E C 0.269 176.897 176.600 0.047 0.000 1.033 28 E CA -0.617 55.795 56.400 0.019 0.000 0.886 28 E CB -0.988 28.709 29.700 -0.006 0.000 0.944 28 E HN 0.215 nan 8.360 nan 0.000 0.492 29 Y N 2.733 123.014 120.300 -0.032 0.000 2.620 29 Y HA 0.059 4.693 4.550 0.140 0.000 0.330 29 Y C -0.114 175.726 175.900 -0.100 0.000 1.186 29 Y CA 0.102 58.168 58.100 -0.057 0.000 1.467 29 Y CB 0.510 38.948 38.460 -0.037 0.000 1.262 29 Y HN -0.110 nan 8.280 nan 0.000 0.550 30 E N 4.261 123.990 120.200 -0.784 0.000 2.134 30 E HA 0.171 4.605 4.350 0.140 0.000 0.278 30 E C -0.344 175.596 176.600 -1.099 0.000 0.959 30 E CA -0.676 55.319 56.400 -0.676 0.000 0.783 30 E CB 0.798 30.259 29.700 -0.399 0.000 1.095 30 E HN 0.747 nan 8.360 nan 0.000 0.399 31 T N 1.021 115.100 114.554 -0.792 0.000 2.932 31 T HA 0.204 4.638 4.350 0.140 0.000 0.312 31 T C 0.429 174.926 174.700 -0.339 0.000 1.071 31 T CA -0.422 61.347 62.100 -0.552 0.000 1.128 31 T CB 0.447 69.082 68.868 -0.388 0.000 0.984 31 T HN 0.251 nan 8.240 nan 0.000 0.549 32 L N 1.938 123.054 121.223 -0.178 0.000 2.360 32 L HA 0.334 4.758 4.340 0.140 0.000 0.271 32 L C 1.132 177.956 176.870 -0.075 0.000 1.057 32 L CA -0.999 53.776 54.840 -0.108 0.000 0.803 32 L CB 0.786 42.821 42.059 -0.040 0.000 1.207 32 L HN 0.675 nan 8.230 nan 0.000 0.445 33 D N 0.070 120.432 120.400 -0.063 0.000 2.350 33 D HA -0.100 4.624 4.640 0.140 0.000 0.216 33 D C 1.670 177.948 176.300 -0.036 0.000 0.968 33 D CA 1.276 55.246 54.000 -0.048 0.000 0.894 33 D CB 0.192 40.971 40.800 -0.036 0.000 0.909 33 D HN 0.725 nan 8.370 nan 0.000 0.520 34 T N -2.733 111.808 114.554 -0.023 0.000 3.040 34 T HA 0.047 4.481 4.350 0.140 0.000 0.250 34 T C 0.554 175.251 174.700 -0.005 0.000 1.058 34 T CA -0.500 61.597 62.100 -0.005 0.000 0.988 34 T CB 0.539 69.414 68.868 0.012 0.000 0.993 34 T HN -0.231 nan 8.240 nan 0.000 0.519 35 D N 1.509 121.907 120.400 -0.004 0.000 2.341 35 D HA 0.409 5.133 4.640 0.140 0.000 0.245 35 D C -0.363 175.916 176.300 -0.036 0.000 1.106 35 D CA -0.493 53.523 54.000 0.026 0.000 0.905 35 D CB 0.849 41.680 40.800 0.051 0.000 1.202 35 D HN 0.167 nan 8.370 nan 0.000 0.426 36 I N 1.853 122.422 120.570 -0.003 0.000 2.331 36 I HA 0.190 4.444 4.170 0.140 0.000 0.292 36 I C -0.158 175.992 176.117 0.054 0.000 0.998 36 I CA -0.242 60.990 61.300 -0.113 0.000 1.267 36 I CB 0.807 38.604 38.000 -0.337 0.000 1.386 36 I HN 0.053 nan 8.210 nan 0.000 0.476 37 L N 6.161 127.298 121.223 -0.143 0.000 2.329 37 L HA 0.864 5.288 4.340 0.140 0.000 0.279 37 L C -0.083 176.682 176.870 -0.176 0.000 1.014 37 L CA -0.751 54.013 54.840 -0.126 0.000 0.814 37 L CB 1.575 43.378 42.059 -0.428 0.000 1.257 37 L HN 0.651 nan 8.230 nan 0.000 0.424 38 A N 2.323 125.259 122.820 0.193 0.000 2.355 38 A HA 0.863 5.267 4.320 0.140 0.000 0.317 38 A C -0.544 177.149 177.584 0.182 0.000 1.094 38 A CA -0.540 51.570 52.037 0.121 0.000 0.764 38 A CB 1.658 20.704 19.000 0.077 0.000 1.230 38 A HN 0.751 nan 8.150 nan 0.000 0.448 39 A N 2.115 124.933 122.820 -0.002 0.000 2.277 39 A HA 0.702 5.106 4.320 0.140 0.000 0.318 39 A C -1.026 176.278 177.584 -0.467 0.000 1.339 39 A CA -0.275 51.539 52.037 -0.372 0.000 0.875 39 A CB -0.276 18.325 19.000 -0.664 0.000 1.158 39 A HN 0.604 nan 8.150 nan 0.000 0.514 40 F N 1.119 120.916 119.950 -0.256 0.000 2.422 40 F HA 0.502 5.113 4.527 0.140 0.000 0.333 40 F C 1.015 176.697 175.800 -0.196 0.000 1.095 40 F CA -0.320 57.566 58.000 -0.191 0.000 1.038 40 F CB 1.617 40.528 39.000 -0.149 0.000 1.156 40 F HN 0.573 nan 8.300 nan 0.000 0.483 41 R N 3.303 123.837 120.500 0.056 0.000 2.230 41 R HA 0.525 4.949 4.340 0.140 0.000 0.337 41 R C -1.724 174.601 176.300 0.042 0.000 1.063 41 R CA -0.301 55.816 56.100 0.028 0.000 0.935 41 R CB 0.423 30.734 30.300 0.019 0.000 1.121 41 R HN 0.539 nan 8.270 nan 0.000 0.486 42 V N 3.373 123.318 119.914 0.052 0.000 2.407 42 V HA 0.246 4.450 4.120 0.140 0.000 0.278 42 V C -0.048 176.097 176.094 0.084 0.000 1.037 42 V CA -0.436 61.884 62.300 0.033 0.000 0.900 42 V CB 1.705 33.535 31.823 0.011 0.000 0.983 42 V HN 0.703 nan 8.190 nan 0.000 0.459 43 S N 6.937 122.670 115.700 0.055 0.000 2.516 43 S HA 0.436 4.990 4.470 0.140 0.000 0.268 43 S C -2.555 172.080 174.600 0.058 0.000 1.251 43 S CA -0.999 57.240 58.200 0.066 0.000 1.153 43 S CB 1.118 64.349 63.200 0.052 0.000 1.009 43 S HN 0.580 nan 8.310 nan 0.000 0.479 44 P HA 0.160 nan 4.420 nan 0.000 0.274 44 P C -0.212 177.106 177.300 0.029 0.000 1.237 44 P CA -0.573 62.554 63.100 0.045 0.000 0.793 44 P CB 0.479 32.207 31.700 0.047 0.000 0.977 45 Q N 1.855 121.656 119.800 0.002 0.000 2.421 45 Q HA 0.169 4.593 4.340 0.140 0.000 0.255 45 Q C -1.915 174.084 176.000 -0.001 0.000 1.013 45 Q CA -1.453 54.344 55.803 -0.011 0.000 0.895 45 Q CB -0.617 28.098 28.738 -0.039 0.000 1.271 45 Q HN 0.376 nan 8.270 nan 0.000 0.460 46 P HA -0.015 nan 4.420 nan 0.000 0.264 46 P C 0.446 177.745 177.300 -0.003 0.000 1.193 46 P CA 0.816 63.919 63.100 0.004 0.000 0.763 46 P CB 0.496 32.197 31.700 0.000 0.000 0.810 47 G N 1.664 110.465 108.800 0.002 0.000 2.213 47 G HA2 -0.183 3.861 3.960 0.140 0.000 0.226 47 G HA3 -0.183 3.861 3.960 0.140 0.000 0.226 47 G C -0.182 174.711 174.900 -0.012 0.000 0.992 47 G CA -0.193 44.903 45.100 -0.005 0.000 0.632 47 G HN 0.525 nan 8.290 nan 0.000 0.511 48 V N 4.106 124.012 119.914 -0.012 0.000 2.333 48 V HA 0.473 4.677 4.120 0.140 0.000 0.274 48 V C -1.176 174.891 176.094 -0.046 0.000 1.028 48 V CA -1.393 60.892 62.300 -0.025 0.000 0.851 48 V CB 1.333 33.145 31.823 -0.019 0.000 1.000 48 V HN 0.281 nan 8.190 nan 0.000 0.456 49 P HA 0.198 nan 4.420 nan 0.000 0.270 49 P C -2.288 174.865 177.300 -0.245 0.000 1.223 49 P CA -1.374 61.646 63.100 -0.134 0.000 0.785 49 P CB 0.556 32.185 31.700 -0.118 0.000 0.923 50 P HA -0.220 nan 4.420 nan 0.000 0.214 50 P C 1.347 178.333 177.300 -0.522 0.000 1.169 50 P CA 1.765 64.442 63.100 -0.705 0.000 0.908 50 P CB -0.098 30.987 31.700 -1.026 0.000 0.791 51 E N -0.629 119.243 120.200 -0.547 0.000 2.097 51 E HA -0.236 4.198 4.350 0.140 0.000 0.196 51 E C 2.030 178.373 176.600 -0.428 0.000 1.000 51 E CA 1.401 57.362 56.400 -0.733 0.000 0.804 51 E CB -0.781 28.478 29.700 -0.734 0.000 0.740 51 E HN 0.286 nan 8.360 nan 0.000 0.454 52 E N 0.412 120.460 120.200 -0.253 0.000 2.107 52 E HA -0.033 4.401 4.350 0.140 0.000 0.191 52 E C 1.846 178.380 176.600 -0.109 0.000 0.982 52 E CA 1.234 57.559 56.400 -0.126 0.000 0.809 52 E CB -0.373 29.286 29.700 -0.069 0.000 0.756 52 E HN 0.217 nan 8.360 nan 0.000 0.459 53 A N 0.247 122.982 122.820 -0.142 0.000 1.877 53 A HA -0.043 4.360 4.320 0.140 0.000 0.216 53 A C 2.493 179.987 177.584 -0.149 0.000 1.186 53 A CA 1.871 53.844 52.037 -0.107 0.000 0.620 53 A CB -1.386 17.546 19.000 -0.114 0.000 0.822 53 A HN 0.403 nan 8.150 nan 0.000 0.443 54 G N -0.632 108.054 108.800 -0.190 0.000 2.422 54 G HA2 0.008 4.052 3.960 0.140 0.000 0.218 54 G HA3 0.008 4.052 3.960 0.140 0.000 0.218 54 G C 1.715 176.554 174.900 -0.101 0.000 1.146 54 G CA 1.467 46.477 45.100 -0.149 0.000 0.769 54 G HN 0.817 nan 8.290 nan 0.000 0.547 55 A N 1.076 123.849 122.820 -0.077 0.000 1.930 55 A HA 0.319 4.723 4.320 0.140 0.000 0.217 55 A C 2.795 180.283 177.584 -0.159 0.000 1.175 55 A CA 2.095 54.134 52.037 0.004 0.000 0.627 55 A CB -0.679 18.365 19.000 0.074 0.000 0.815 55 A HN 0.729 nan 8.150 nan 0.000 0.443 56 A N -0.462 122.232 122.820 -0.209 0.000 1.902 56 A HA 0.003 4.406 4.320 0.140 0.000 0.217 56 A C 2.214 179.485 177.584 -0.523 0.000 1.181 56 A CA 1.755 53.556 52.037 -0.393 0.000 0.623 56 A CB -0.940 17.921 19.000 -0.233 0.000 0.818 56 A HN 0.383 nan 8.150 nan 0.000 0.443 57 V N -0.068 119.608 119.914 -0.396 0.000 2.343 57 V HA -0.267 3.937 4.120 0.140 0.000 0.247 57 V C 3.050 178.925 176.094 -0.365 0.000 1.051 57 V CA 2.015 64.035 62.300 -0.467 0.000 1.036 57 V CB -1.292 30.199 31.823 -0.554 0.000 0.654 57 V HN 0.621 nan 8.190 nan 0.000 0.451 58 A N -0.068 122.598 122.820 -0.255 0.000 1.877 58 A HA -0.091 4.313 4.320 0.140 0.000 0.216 58 A C 2.429 179.855 177.584 -0.263 0.000 1.186 58 A CA 2.145 54.088 52.037 -0.156 0.000 0.620 58 A CB -0.833 18.150 19.000 -0.028 0.000 0.822 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 A N -0.492 121.949 122.820 -0.631 0.000 1.858 59 A HA -0.135 4.269 4.320 0.140 0.000 0.216 59 A C 1.889 179.167 177.584 -0.510 0.000 1.190 59 A CA 1.636 53.058 52.037 -1.025 0.000 0.617 59 A CB -0.499 17.665 19.000 -1.393 0.000 0.827 59 A HN 0.421 nan 8.150 nan 0.000 0.443 60 E N 0.569 120.469 120.200 -0.500 0.000 2.265 60 E HA -0.109 4.325 4.350 0.140 0.000 0.196 60 E C 1.870 178.366 176.600 -0.174 0.000 0.996 60 E CA 1.328 57.500 56.400 -0.380 0.000 0.832 60 E CB -0.303 29.044 29.700 -0.588 0.000 0.756 60 E HN 0.737 nan 8.360 nan 0.000 0.491 61 S N -1.089 114.551 115.700 -0.099 0.000 2.557 61 S HA 0.165 4.719 4.470 0.140 0.000 0.223 61 S C 1.162 175.861 174.600 0.165 0.000 0.969 61 S CA 0.241 58.490 58.200 0.081 0.000 0.927 61 S CB 0.290 63.626 63.200 0.226 0.000 0.806 61 S HN 0.161 nan 8.310 nan 0.000 0.489 62 S N 1.466 117.213 115.700 0.078 0.000 3.896 62 S HA 0.336 4.890 4.470 0.140 0.000 0.190 62 S C 1.208 175.838 174.600 0.049 0.000 1.171 62 S CA 0.385 58.654 58.200 0.115 0.000 1.368 62 S CB -0.212 63.110 63.200 0.204 0.000 1.688 62 S HN 0.405 nan 8.310 nan 0.000 0.791 63 T N 0.249 114.859 114.554 0.093 0.000 3.875 63 T HA 0.487 4.921 4.350 0.140 0.000 0.189 63 T C 1.361 176.068 174.700 0.011 0.000 0.742 63 T CA 0.535 62.686 62.100 0.084 0.000 2.566 63 T CB -1.724 67.253 68.868 0.181 0.000 1.859 63 T HN 2.255 nan 8.240 nan 0.000 0.318 64 G N 0.714 109.544 108.800 0.051 0.000 3.295 64 G HA2 0.127 4.170 3.960 0.140 0.000 0.627 64 G HA3 0.127 4.170 3.960 0.140 0.000 0.627 64 G C -0.214 174.676 174.900 -0.017 0.000 0.847 64 G CA 0.004 45.066 45.100 -0.064 0.000 0.907 64 G HN 1.093 nan 8.290 nan 0.000 0.502 65 T N 3.418 117.975 114.554 0.005 0.000 2.916 65 T HA 0.537 4.971 4.350 0.140 0.000 0.298 65 T C 1.360 176.059 174.700 -0.001 0.000 1.031 65 T CA 0.175 62.273 62.100 -0.003 0.000 0.993 65 T CB 0.484 69.296 68.868 -0.093 0.000 1.045 65 T HN 1.404 nan 8.240 nan 0.000 0.454 66 W N 3.598 124.908 121.300 0.016 0.000 2.421 66 W HA 0.129 4.872 4.660 0.140 0.000 0.270 66 W C 0.118 176.656 176.519 0.031 0.000 1.233 66 W CA 0.623 57.987 57.345 0.032 0.000 1.226 66 W CB -0.882 28.601 29.460 0.038 0.000 1.121 66 W HN 0.610 nan 8.180 nan 0.000 0.579 67 T N 0.936 114.949 114.554 -0.902 0.000 2.903 67 T HA 0.322 4.756 4.350 0.140 0.000 0.299 67 T C -0.485 173.932 174.700 -0.471 0.000 1.093 67 T CA -0.386 61.215 62.100 -0.831 0.000 1.002 67 T CB 1.885 69.831 68.868 -1.538 0.000 1.127 67 T HN -0.206 nan 8.240 nan 0.000 0.488 68 T N 2.884 117.272 114.554 -0.276 0.000 2.870 68 T HA 0.461 4.895 4.350 0.140 0.000 0.300 68 T C 0.078 174.691 174.700 -0.145 0.000 0.989 68 T CA -0.372 61.633 62.100 -0.158 0.000 1.139 68 T CB 0.203 69.024 68.868 -0.079 0.000 0.920 68 T HN 0.632 nan 8.240 nan 0.000 0.537 69 V N 2.784 122.624 119.914 -0.123 0.000 2.604 69 V HA 0.459 4.663 4.120 0.140 0.000 0.305 69 V C 1.115 177.157 176.094 -0.086 0.000 1.043 69 V CA -1.246 60.982 62.300 -0.120 0.000 0.888 69 V CB 1.439 33.131 31.823 -0.218 0.000 0.995 69 V HN 1.052 nan 8.190 nan 0.000 0.429 70 W N 2.785 124.053 121.300 -0.054 0.000 2.392 70 W HA -0.136 4.608 4.660 0.140 0.000 0.279 70 W C 1.388 177.888 176.519 -0.031 0.000 1.225 70 W CA 1.664 58.986 57.345 -0.038 0.000 1.233 70 W CB -1.709 27.732 29.460 -0.032 0.000 1.122 70 W HN 0.770 nan 8.180 nan 0.000 0.561 71 T N -0.883 113.139 114.554 -0.886 0.000 2.881 71 T HA -0.223 4.211 4.350 0.140 0.000 0.270 71 T C 1.162 175.661 174.700 -0.334 0.000 1.068 71 T CA 1.617 63.212 62.100 -0.840 0.000 1.131 71 T CB -0.656 67.658 68.868 -0.922 0.000 0.871 71 T HN -0.071 nan 8.240 nan 0.000 0.479 72 D N 1.932 122.198 120.400 -0.224 0.000 2.221 72 D HA -0.017 4.707 4.640 0.140 0.000 0.204 72 D C 2.229 178.497 176.300 -0.052 0.000 0.982 72 D CA 1.201 55.132 54.000 -0.115 0.000 0.857 72 D CB -0.805 39.948 40.800 -0.079 0.000 0.934 72 D HN 0.620 nan 8.370 nan 0.000 0.475 73 G N -0.162 108.628 108.800 -0.015 0.000 2.848 73 G HA2 -0.053 3.991 3.960 0.140 0.000 0.208 73 G HA3 -0.053 3.991 3.960 0.140 0.000 0.208 73 G C 1.389 176.310 174.900 0.035 0.000 1.152 73 G CA -0.067 45.053 45.100 0.032 0.000 0.789 73 G HN 0.278 nan 8.290 nan 0.000 0.531 74 L N 0.400 121.625 121.223 0.002 0.000 2.567 74 L HA 0.219 4.643 4.340 0.140 0.000 0.225 74 L C 0.700 177.569 176.870 -0.002 0.000 1.119 74 L CA 0.267 55.112 54.840 0.009 0.000 0.871 74 L CB -0.003 42.046 42.059 -0.016 0.000 1.036 74 L HN 0.045 nan 8.230 nan 0.000 0.459 75 T N -1.748 112.803 114.554 -0.005 0.000 2.804 75 T HA 0.238 4.672 4.350 0.140 0.000 0.290 75 T C -0.755 173.976 174.700 0.051 0.000 1.099 75 T CA -0.600 61.515 62.100 0.025 0.000 1.011 75 T CB 1.950 70.816 68.868 -0.004 0.000 1.291 75 T HN -0.157 nan 8.240 nan 0.000 0.523 76 N N 1.169 119.932 118.700 0.105 0.000 2.707 76 N HA 0.235 5.058 4.740 0.140 0.000 0.235 76 N C 0.302 175.891 175.510 0.131 0.000 1.028 76 N CA -0.572 52.525 53.050 0.078 0.000 0.906 76 N CB 0.117 38.633 38.487 0.048 0.000 1.131 76 N HN 0.349 nan 8.380 nan 0.000 0.509 77 L N 1.749 123.028 121.223 0.092 0.000 2.353 77 L HA -0.028 4.396 4.340 0.140 0.000 0.220 77 L C 1.250 178.154 176.870 0.057 0.000 1.133 77 L CA 1.209 56.118 54.840 0.115 0.000 0.798 77 L CB -0.299 41.789 42.059 0.048 0.000 0.922 77 L HN 0.528 nan 8.230 nan 0.000 0.445 78 D N -1.091 119.299 120.400 -0.016 0.000 2.310 78 D HA -0.152 4.572 4.640 0.140 0.000 0.212 78 D C 2.205 178.441 176.300 -0.107 0.000 0.965 78 D CA 0.482 54.435 54.000 -0.079 0.000 0.879 78 D CB 0.015 40.765 40.800 -0.084 0.000 0.921 78 D HN 0.305 nan 8.370 nan 0.000 0.510 79 R N -0.441 119.974 120.500 -0.141 0.000 2.236 79 R HA -0.075 4.349 4.340 0.140 0.000 0.208 79 R C 0.766 176.733 176.300 -0.555 0.000 1.036 79 R CA 0.714 56.599 56.100 -0.359 0.000 1.001 79 R CB 0.167 30.174 30.300 -0.490 0.000 0.896 79 R HN 0.204 nan 8.270 nan 0.000 0.464 80 Y N 0.142 120.426 120.300 -0.026 0.000 2.453 80 Y HA 0.167 4.801 4.550 0.140 0.000 0.247 80 Y C 0.056 175.959 175.900 0.004 0.000 1.124 80 Y CA -0.539 57.551 58.100 -0.018 0.000 1.243 80 Y CB 0.462 38.906 38.460 -0.027 0.000 1.213 80 Y HN -0.087 nan 8.280 nan 0.000 0.523 81 K N 0.747 121.202 120.400 0.091 0.000 2.202 81 K HA 0.514 4.917 4.320 0.140 0.000 0.264 81 K C 0.527 177.160 176.600 0.054 0.000 1.010 81 K CA -0.318 56.035 56.287 0.110 0.000 0.940 81 K CB 0.859 33.371 32.500 0.021 0.000 0.983 81 K HN 0.085 nan 8.250 nan 0.000 0.475 82 G N 1.714 110.583 108.800 0.114 0.000 2.420 82 G HA2 0.364 4.408 3.960 0.140 0.000 0.284 82 G HA3 0.364 4.408 3.960 0.140 0.000 0.284 82 G C -0.974 173.894 174.900 -0.054 0.000 1.177 82 G CA -0.959 44.088 45.100 -0.088 0.000 0.841 82 G HN 0.584 nan 8.290 nan 0.000 0.527 83 R N 0.277 120.666 120.500 -0.186 0.000 2.502 83 R HA 0.307 4.730 4.340 0.140 0.000 0.300 83 R C -1.025 175.300 176.300 0.042 0.000 0.984 83 R CA -0.591 55.444 56.100 -0.109 0.000 0.882 83 R CB 1.885 31.959 30.300 -0.377 0.000 1.180 83 R HN 0.541 nan 8.270 nan 0.000 0.444 84 C N 5.797 125.166 119.300 0.114 0.000 2.322 84 C HA 0.223 4.767 4.460 0.140 0.000 0.343 84 C C 1.124 176.249 174.990 0.225 0.000 1.190 84 C CA -0.531 58.589 59.018 0.171 0.000 1.704 84 C CB -1.175 26.690 27.740 0.209 0.000 2.293 84 C HN 0.981 nan 8.230 nan 0.000 0.523 85 Y N 2.829 123.256 120.300 0.210 0.000 2.478 85 Y HA 0.442 5.076 4.550 0.140 0.000 0.261 85 Y C 0.846 176.922 175.900 0.294 0.000 1.127 85 Y CA -0.007 58.212 58.100 0.198 0.000 1.288 85 Y CB -0.417 38.216 38.460 0.290 0.000 1.084 85 Y HN 0.771 nan 8.280 nan 0.000 0.530 86 H N 0.085 119.098 119.070 -0.095 0.000 3.079 86 H HA 0.582 5.221 4.556 0.140 0.000 0.356 86 H C -1.981 173.477 175.328 0.217 0.000 1.221 86 H CA -0.973 55.102 56.048 0.045 0.000 1.185 86 H CB 2.113 31.777 29.762 -0.163 0.000 1.882 86 H HN 0.118 nan 8.280 nan 0.000 0.543 87 I N 3.388 123.732 120.570 -0.377 0.000 2.656 87 I HA 0.229 4.483 4.170 0.140 0.000 0.292 87 I C -1.072 174.894 176.117 -0.250 0.000 1.144 87 I CA -0.599 60.608 61.300 -0.155 0.000 1.038 87 I CB 2.535 40.459 38.000 -0.127 0.000 1.244 87 I HN 0.574 nan 8.210 nan 0.000 0.420 88 E N 5.632 125.868 120.200 0.059 0.000 2.321 88 E HA 0.559 4.993 4.350 0.140 0.000 0.278 88 E C -3.000 173.736 176.600 0.226 0.000 0.902 88 E CA -2.130 54.351 56.400 0.135 0.000 0.758 88 E CB 2.344 32.174 29.700 0.216 0.000 1.213 88 E HN 0.102 nan 8.360 nan 0.000 0.426 89 P HA -0.001 nan 4.420 nan 0.000 0.269 89 P C -0.690 176.585 177.300 -0.043 0.000 1.215 89 P CA -0.358 62.742 63.100 0.000 0.000 0.780 89 P CB 0.656 32.352 31.700 -0.008 0.000 0.898 90 V N 2.419 122.241 119.914 -0.153 0.000 2.407 90 V HA 0.404 4.608 4.120 0.140 0.000 0.278 90 V C 0.541 176.591 176.094 -0.074 0.000 1.037 90 V CA -0.624 61.633 62.300 -0.071 0.000 0.900 90 V CB 0.770 32.552 31.823 -0.070 0.000 0.983 90 V HN 0.658 nan 8.190 nan 0.000 0.459 91 A N 4.130 126.932 122.820 -0.031 0.000 2.488 91 A HA 0.521 4.925 4.320 0.140 0.000 0.249 91 A C 1.403 178.970 177.584 -0.028 0.000 1.083 91 A CA 0.511 52.532 52.037 -0.027 0.000 0.768 91 A CB -0.338 18.656 19.000 -0.011 0.000 1.017 91 A HN 2.161 nan 8.150 nan 0.000 0.496 92 G N 0.966 109.747 108.800 -0.032 0.000 2.225 92 G HA2 -0.144 3.900 3.960 0.140 0.000 0.267 92 G HA3 -0.144 3.900 3.960 0.140 0.000 0.267 92 G C -0.100 174.781 174.900 -0.031 0.000 1.024 92 G CA 0.862 45.947 45.100 -0.025 0.000 0.784 92 G HN 1.164 nan 8.290 nan 0.000 0.507 93 E N -0.546 119.621 120.200 -0.054 0.000 2.293 93 E HA 0.593 5.027 4.350 0.140 0.000 0.270 93 E C -0.398 176.153 176.600 -0.082 0.000 0.879 93 E CA -1.044 55.321 56.400 -0.057 0.000 0.756 93 E CB 1.181 30.845 29.700 -0.059 0.000 1.208 93 E HN 0.148 nan 8.360 nan 0.000 0.428 94 E N 3.120 123.286 120.200 -0.058 0.000 2.180 94 E HA 0.222 4.656 4.350 0.140 0.000 0.283 94 E C -0.695 175.862 176.600 -0.072 0.000 1.061 94 E CA 0.114 56.480 56.400 -0.057 0.000 0.861 94 E CB 0.104 29.787 29.700 -0.027 0.000 1.056 94 E HN 0.545 nan 8.360 nan 0.000 0.407 95 N N 3.460 122.097 118.700 -0.106 0.000 2.667 95 N HA -0.268 4.556 4.740 0.140 0.000 0.263 95 N C -1.611 173.822 175.510 -0.128 0.000 1.038 95 N CA 1.123 54.120 53.050 -0.090 0.000 0.749 95 N CB -0.697 37.806 38.487 0.025 0.000 0.892 95 N HN 0.678 nan 8.380 nan 0.000 0.546 96 Q N 0.976 120.552 119.800 -0.374 0.000 2.289 96 Q HA 0.502 4.926 4.340 0.140 0.000 0.270 96 Q C -1.520 174.185 176.000 -0.491 0.000 1.038 96 Q CA -0.697 54.959 55.803 -0.244 0.000 0.812 96 Q CB 1.103 29.771 28.738 -0.116 0.000 1.300 96 Q HN 0.312 nan 8.270 nan 0.000 0.427 97 Y N 1.752 122.050 120.300 -0.004 0.000 2.576 97 Y HA 0.516 5.150 4.550 0.140 0.000 0.346 97 Y C -0.258 175.641 175.900 -0.002 0.000 1.018 97 Y CA -1.124 56.975 58.100 -0.002 0.000 1.050 97 Y CB 1.527 39.971 38.460 -0.026 0.000 1.280 97 Y HN 0.447 nan 8.280 nan 0.000 0.474 98 I N 2.402 123.077 120.570 0.174 0.000 2.312 98 I HA 0.251 4.505 4.170 0.140 0.000 0.290 98 I C -0.676 175.455 176.117 0.023 0.000 1.008 98 I CA -0.532 60.799 61.300 0.052 0.000 1.226 98 I CB 0.371 38.419 38.000 0.080 0.000 1.371 98 I HN 0.572 nan 8.210 nan 0.000 0.468 99 C N 6.916 126.192 119.300 -0.040 0.000 2.329 99 C HA 0.504 5.048 4.460 0.140 0.000 0.329 99 C C -0.088 174.848 174.990 -0.090 0.000 1.275 99 C CA -0.693 58.329 59.018 0.008 0.000 1.726 99 C CB 0.231 27.981 27.740 0.017 0.000 2.291 99 C HN 0.505 nan 8.230 nan 0.000 0.514 100 Y N 1.618 121.907 120.300 -0.018 0.000 2.328 100 Y HA 0.590 5.224 4.550 0.140 0.000 0.337 100 Y C 0.265 176.054 175.900 -0.185 0.000 1.008 100 Y CA -0.422 57.605 58.100 -0.123 0.000 1.129 100 Y CB 0.984 39.151 38.460 -0.489 0.000 1.185 100 Y HN 0.406 nan 8.280 nan 0.000 0.476 101 V N 2.751 122.813 119.914 0.247 0.000 2.656 101 V HA 0.824 5.027 4.120 0.140 0.000 0.307 101 V C -0.451 175.775 176.094 0.220 0.000 1.051 101 V CA -1.121 61.290 62.300 0.186 0.000 0.893 101 V CB 1.754 33.633 31.823 0.094 0.000 0.999 101 V HN 0.848 nan 8.190 nan 0.000 0.426 102 A N 3.856 126.742 122.820 0.110 0.000 2.318 102 A HA 0.875 5.279 4.320 0.140 0.000 0.324 102 A C -1.508 175.931 177.584 -0.241 0.000 1.170 102 A CA -0.381 51.683 52.037 0.045 0.000 0.810 102 A CB 0.670 19.736 19.000 0.110 0.000 1.198 102 A HN 0.737 nan 8.150 nan 0.000 0.484 103 Y N 2.828 123.228 120.300 0.167 0.000 2.350 103 Y HA 0.458 5.092 4.550 0.140 0.000 0.338 103 Y C -2.130 173.888 175.900 0.196 0.000 0.961 103 Y CA -2.507 55.714 58.100 0.201 0.000 1.100 103 Y CB 1.903 40.595 38.460 0.387 0.000 1.179 103 Y HN 0.500 nan 8.280 nan 0.000 0.454 104 P HA -0.026 nan 4.420 nan 0.000 0.271 104 P C 0.785 178.233 177.300 0.246 0.000 1.218 104 P CA -0.256 62.939 63.100 0.158 0.000 0.780 104 P CB 1.454 33.166 31.700 0.020 0.000 0.901 105 L N 2.785 124.109 121.223 0.168 0.000 2.089 105 L HA -0.211 4.213 4.340 0.140 0.000 0.213 105 L C 1.450 178.443 176.870 0.205 0.000 1.079 105 L CA 2.101 57.046 54.840 0.175 0.000 0.758 105 L CB -1.333 40.778 42.059 0.086 0.000 0.891 105 L HN 0.236 nan 8.230 nan 0.000 0.433 106 D N -0.721 119.748 120.400 0.115 0.000 2.351 106 D HA -0.132 4.591 4.640 0.140 0.000 0.216 106 D C 2.142 178.480 176.300 0.064 0.000 0.968 106 D CA 0.937 55.001 54.000 0.106 0.000 0.899 106 D CB -0.109 40.754 40.800 0.105 0.000 0.907 106 D HN 0.428 nan 8.370 nan 0.000 0.514 107 L N -0.839 120.327 121.223 -0.096 0.000 2.395 107 L HA 0.045 4.469 4.340 0.140 0.000 0.218 107 L C 0.223 176.704 176.870 -0.648 0.000 1.130 107 L CA 0.294 54.877 54.840 -0.427 0.000 0.826 107 L CB -0.185 41.427 42.059 -0.745 0.000 0.941 107 L HN -0.119 nan 8.230 nan 0.000 0.451 108 F N -0.237 119.682 119.950 -0.051 0.000 2.450 108 F HA 0.332 4.943 4.527 0.140 0.000 0.332 108 F C 0.639 176.477 175.800 0.063 0.000 1.093 108 F CA -1.116 56.848 58.000 -0.060 0.000 1.003 108 F CB 0.949 39.747 39.000 -0.336 0.000 1.151 108 F HN -0.178 nan 8.300 nan 0.000 0.474 109 E N 1.660 122.022 120.200 0.269 0.000 2.289 109 E HA 0.146 4.580 4.350 0.140 0.000 0.278 109 E C -0.826 175.922 176.600 0.248 0.000 1.032 109 E CA -0.646 55.869 56.400 0.193 0.000 0.854 109 E CB 0.628 30.392 29.700 0.106 0.000 1.046 109 E HN 0.525 nan 8.360 nan 0.000 0.409 110 E N 2.326 122.604 120.200 0.130 0.000 2.465 110 E HA 0.166 4.600 4.350 0.140 0.000 0.260 110 E C 0.904 177.274 176.600 -0.383 0.000 0.980 110 E CA 1.258 57.619 56.400 -0.066 0.000 0.927 110 E CB 0.548 30.209 29.700 -0.066 0.000 0.934 110 E HN 0.810 nan 8.360 nan 0.000 0.459 111 G N 2.590 110.752 108.800 -1.064 0.000 2.175 111 G HA2 -0.345 3.699 3.960 0.140 0.000 0.265 111 G HA3 -0.345 3.699 3.960 0.140 0.000 0.265 111 G C 0.373 174.850 174.900 -0.705 0.000 0.979 111 G CA 0.606 44.863 45.100 -1.405 0.000 0.663 111 G HN 0.534 nan 8.290 nan 0.000 0.533 112 S N -0.455 115.068 115.700 -0.294 0.000 2.532 112 S HA 0.530 5.084 4.470 0.140 0.000 0.318 112 S C 1.499 176.215 174.600 0.192 0.000 1.083 112 S CA 0.063 58.291 58.200 0.046 0.000 1.131 112 S CB 1.237 64.474 63.200 0.061 0.000 0.973 112 S HN 0.500 nan 8.310 nan 0.000 0.468 113 V N 4.900 124.901 119.914 0.145 0.000 2.427 113 V HA -0.116 4.088 4.120 0.140 0.000 0.248 113 V C 2.545 178.440 176.094 -0.330 0.000 1.051 113 V CA 2.337 64.478 62.300 -0.266 0.000 1.048 113 V CB -0.938 30.488 31.823 -0.662 0.000 0.666 113 V HN 0.831 nan 8.190 nan 0.000 0.456 114 T N 0.049 114.556 114.554 -0.079 0.000 2.665 114 T HA -0.258 4.176 4.350 0.140 0.000 0.268 114 T C 1.898 176.651 174.700 0.087 0.000 1.035 114 T CA 2.004 64.141 62.100 0.061 0.000 1.151 114 T CB -0.452 68.493 68.868 0.129 0.000 0.862 114 T HN 0.565 nan 8.240 nan 0.000 0.438 115 N N 0.364 119.124 118.700 0.100 0.000 2.270 115 N HA -0.030 4.794 4.740 0.140 0.000 0.181 115 N C 2.087 177.714 175.510 0.195 0.000 1.016 115 N CA 0.796 53.927 53.050 0.135 0.000 0.870 115 N CB -0.172 38.401 38.487 0.144 0.000 0.979 115 N HN 0.397 nan 8.380 nan 0.000 0.431 116 M N -0.185 119.531 119.600 0.194 0.000 2.086 116 M HA -0.167 4.397 4.480 0.140 0.000 0.261 116 M C 1.351 177.772 176.300 0.202 0.000 1.067 116 M CA 1.510 56.937 55.300 0.211 0.000 1.116 116 M CB -0.125 32.468 32.600 -0.010 0.000 1.348 116 M HN 0.018 nan 8.290 nan 0.000 0.407 117 F N 0.528 120.488 119.950 0.017 0.000 2.186 117 F HA -0.106 4.505 4.527 0.140 0.000 0.299 117 F C 2.581 178.396 175.800 0.026 0.000 1.090 117 F CA 1.549 59.543 58.000 -0.010 0.000 1.307 117 F CB -1.576 37.394 39.000 -0.049 0.000 1.019 117 F HN 0.196 nan 8.300 nan 0.000 0.489 118 T N -0.706 113.987 114.554 0.233 0.000 2.720 118 T HA -0.168 4.266 4.350 0.140 0.000 0.268 118 T C 2.308 177.069 174.700 0.102 0.000 1.037 118 T CA 1.810 63.993 62.100 0.139 0.000 1.144 118 T CB -0.431 68.500 68.868 0.105 0.000 0.864 118 T HN 0.150 nan 8.240 nan 0.000 0.444 119 S N 0.911 116.665 115.700 0.091 0.000 2.355 119 S HA 0.070 4.624 4.470 0.140 0.000 0.222 119 S C 2.068 176.672 174.600 0.006 0.000 1.031 119 S CA 0.875 59.078 58.200 0.005 0.000 0.993 119 S CB -0.292 62.838 63.200 -0.116 0.000 0.859 119 S HN 0.420 nan 8.310 nan 0.000 0.453 120 I N 0.264 120.862 120.570 0.047 0.000 2.339 120 I HA 0.018 4.272 4.170 0.140 0.000 0.245 120 I C 1.631 177.906 176.117 0.262 0.000 1.096 120 I CA 0.879 62.199 61.300 0.034 0.000 1.408 120 I CB 0.012 38.007 38.000 -0.009 0.000 1.092 120 I HN 0.108 nan 8.210 nan 0.000 0.423 121 V N 0.569 120.618 119.914 0.226 0.000 3.578 121 V HA 0.191 4.395 4.120 0.140 0.000 0.290 121 V C 2.005 178.175 176.094 0.127 0.000 1.376 121 V CA 0.737 63.177 62.300 0.233 0.000 1.083 121 V CB 0.468 32.269 31.823 -0.036 0.000 0.911 121 V HN 0.462 nan 8.190 nan 0.000 0.433 122 G N 0.254 109.127 108.800 0.121 0.000 2.534 122 G HA2 -0.188 3.856 3.960 0.140 0.000 0.217 122 G HA3 -0.188 3.856 3.960 0.140 0.000 0.217 122 G C 1.258 176.220 174.900 0.103 0.000 1.128 122 G CA 0.993 46.144 45.100 0.086 0.000 0.784 122 G HN 0.528 nan 8.290 nan 0.000 0.542 123 N N -1.061 117.725 118.700 0.143 0.000 2.428 123 N HA -0.055 4.769 4.740 0.140 0.000 0.249 123 N C 2.234 177.841 175.510 0.160 0.000 1.092 123 N CA 0.899 54.026 53.050 0.127 0.000 0.833 123 N CB 0.045 38.576 38.487 0.073 0.000 1.575 123 N HN 0.014 nan 8.380 nan 0.000 0.476 124 V N 0.028 120.029 119.914 0.144 0.000 2.380 124 V HA -0.167 4.037 4.120 0.140 0.000 0.251 124 V C 1.745 177.880 176.094 0.069 0.000 1.063 124 V CA 1.505 63.818 62.300 0.022 0.000 1.055 124 V CB -1.356 30.337 31.823 -0.217 0.000 0.657 124 V HN 0.064 nan 8.190 nan 0.000 0.455 125 F N 2.464 122.436 119.950 0.038 0.000 2.373 125 F HA 0.086 4.697 4.527 0.140 0.000 0.300 125 F C 2.268 178.166 175.800 0.163 0.000 1.080 125 F CA 1.328 59.377 58.000 0.082 0.000 1.417 125 F CB -0.922 38.109 39.000 0.052 0.000 1.070 125 F HN 0.327 nan 8.300 nan 0.000 0.546 126 G N -1.891 107.076 108.800 0.278 0.000 3.233 126 G HA2 -0.007 4.037 3.960 0.140 0.000 0.234 126 G HA3 -0.007 4.037 3.960 0.140 0.000 0.234 126 G C 0.019 175.019 174.900 0.166 0.000 1.137 126 G CA -0.251 44.965 45.100 0.194 0.000 0.763 126 G HN 0.117 nan 8.290 nan 0.000 0.549 127 F N 1.953 121.905 119.950 0.003 0.000 2.541 127 F HA 0.282 4.893 4.527 0.140 0.000 0.378 127 F C 1.523 177.304 175.800 -0.031 0.000 1.068 127 F CA -0.875 57.104 58.000 -0.034 0.000 1.199 127 F CB 1.071 40.023 39.000 -0.081 0.000 1.091 127 F HN -0.151 nan 8.300 nan 0.000 0.555 128 K N 4.271 124.325 120.400 -0.576 0.000 2.281 128 K HA -0.108 4.296 4.320 0.140 0.000 0.203 128 K C 1.869 178.207 176.600 -0.437 0.000 1.046 128 K CA 1.092 57.113 56.287 -0.443 0.000 0.938 128 K CB -0.449 31.826 32.500 -0.376 0.000 0.737 128 K HN 0.709 nan 8.250 nan 0.000 0.458 129 A N 0.634 123.035 122.820 -0.698 0.000 2.209 129 A HA 0.051 4.455 4.320 0.140 0.000 0.212 129 A C 0.895 178.426 177.584 -0.088 0.000 1.158 129 A CA 0.390 52.245 52.037 -0.302 0.000 0.742 129 A CB -0.137 18.765 19.000 -0.164 0.000 0.790 129 A HN 0.118 nan 8.150 nan 0.000 0.472 130 L N -1.011 120.179 121.223 -0.054 0.000 2.334 130 L HA 0.420 4.844 4.340 0.140 0.000 0.276 130 L C 1.500 178.369 176.870 -0.001 0.000 1.014 130 L CA -0.683 54.162 54.840 0.008 0.000 0.815 130 L CB 1.689 43.770 42.059 0.038 0.000 1.268 130 L HN 0.430 nan 8.230 nan 0.000 0.428 131 R N 1.931 122.441 120.500 0.017 0.000 2.237 131 R HA 0.468 4.892 4.340 0.140 0.000 0.195 131 R C 0.122 176.461 176.300 0.065 0.000 0.956 131 R CA 0.652 56.764 56.100 0.019 0.000 1.029 131 R CB 0.549 30.856 30.300 0.011 0.000 0.972 131 R HN 0.673 nan 8.270 nan 0.000 0.493 132 A N 0.558 123.441 122.820 0.105 0.000 2.601 132 A HA 0.624 5.027 4.320 0.140 0.000 0.291 132 A C -2.139 175.518 177.584 0.122 0.000 1.075 132 A CA -0.743 51.439 52.037 0.242 0.000 0.671 132 A CB 1.737 20.857 19.000 0.201 0.000 1.277 132 A HN 0.155 nan 8.150 nan 0.000 0.417 133 L N 0.217 121.473 121.223 0.056 0.000 2.549 133 L HA 0.771 5.195 4.340 0.140 0.000 0.259 133 L C -0.829 175.899 176.870 -0.237 0.000 0.934 133 L CA -0.051 54.631 54.840 -0.264 0.000 0.865 133 L CB 1.968 43.621 42.059 -0.676 0.000 1.352 133 L HN 0.874 nan 8.230 nan 0.000 0.410 134 R N 3.894 124.381 120.500 -0.022 0.000 2.574 134 R HA 0.614 5.038 4.340 0.140 0.000 0.288 134 R C -1.851 174.547 176.300 0.162 0.000 1.004 134 R CA -0.891 55.295 56.100 0.144 0.000 0.895 134 R CB 1.773 32.138 30.300 0.107 0.000 1.191 134 R HN 0.668 nan 8.270 nan 0.000 0.444 135 L N 4.368 125.719 121.223 0.214 0.000 2.278 135 L HA 0.248 4.672 4.340 0.140 0.000 0.287 135 L C 0.700 177.510 176.870 -0.100 0.000 1.072 135 L CA 0.547 55.345 54.840 -0.069 0.000 0.819 135 L CB 1.160 43.187 42.059 -0.054 0.000 1.176 135 L HN 0.716 nan 8.230 nan 0.000 0.435 136 E N 2.248 122.296 120.200 -0.254 0.000 2.166 136 E HA 0.107 4.541 4.350 0.140 0.000 0.192 136 E C -0.278 176.174 176.600 -0.248 0.000 0.967 136 E CA 0.475 56.699 56.400 -0.292 0.000 0.840 136 E CB 0.462 29.757 29.700 -0.676 0.000 0.795 136 E HN 0.681 nan 8.360 nan 0.000 0.470 137 D N -1.060 119.199 120.400 -0.235 0.000 2.623 137 D HA 0.402 5.126 4.640 0.140 0.000 0.241 137 D C -1.539 174.865 176.300 0.173 0.000 1.241 137 D CA -0.453 53.560 54.000 0.022 0.000 0.788 137 D CB 1.428 42.275 40.800 0.078 0.000 1.413 137 D HN -0.151 nan 8.370 nan 0.000 0.429 138 L N 1.340 122.662 121.223 0.164 0.000 2.431 138 L HA 0.518 4.942 4.340 0.140 0.000 0.266 138 L C -0.315 176.462 176.870 -0.155 0.000 0.978 138 L CA -0.920 53.902 54.840 -0.031 0.000 0.822 138 L CB 2.265 44.287 42.059 -0.062 0.000 1.310 138 L HN 0.189 nan 8.230 nan 0.000 0.409 139 R N 4.198 124.384 120.500 -0.523 0.000 2.215 139 R HA 0.392 4.816 4.340 0.140 0.000 0.337 139 R C -0.966 175.128 176.300 -0.343 0.000 1.010 139 R CA -0.663 55.160 56.100 -0.462 0.000 0.871 139 R CB 0.570 30.445 30.300 -0.708 0.000 1.134 139 R HN 0.434 nan 8.270 nan 0.000 0.477 140 I N 7.708 128.086 120.570 -0.319 0.000 2.337 140 I HA 0.253 4.507 4.170 0.140 0.000 0.291 140 I C -1.855 174.115 176.117 -0.246 0.000 1.046 140 I CA -2.808 58.324 61.300 -0.279 0.000 1.324 140 I CB 0.935 38.741 38.000 -0.324 0.000 1.409 140 I HN 0.277 nan 8.210 nan 0.000 0.494 141 P HA 0.025 nan 4.420 nan 0.000 0.271 141 P C 1.175 178.445 177.300 -0.050 0.000 1.218 141 P CA -0.144 62.897 63.100 -0.098 0.000 0.780 141 P CB 1.356 33.019 31.700 -0.062 0.000 0.901 142 V N 0.387 120.273 119.914 -0.047 0.000 2.594 142 V HA -0.210 3.994 4.120 0.140 0.000 0.253 142 V C 2.245 178.363 176.094 0.040 0.000 1.069 142 V CA 2.030 64.322 62.300 -0.014 0.000 1.082 142 V CB -2.110 29.711 31.823 -0.003 0.000 0.680 142 V HN 0.534 nan 8.190 nan 0.000 0.469 143 A N -0.964 121.889 122.820 0.055 0.000 2.015 143 A HA -0.122 4.282 4.320 0.140 0.000 0.219 143 A C 2.128 179.806 177.584 0.156 0.000 1.163 143 A CA 1.852 53.939 52.037 0.084 0.000 0.646 143 A CB -0.754 18.289 19.000 0.072 0.000 0.806 143 A HN 0.719 nan 8.150 nan 0.000 0.448 144 Y N -0.133 120.177 120.300 0.017 0.000 2.347 144 Y HA 0.009 4.643 4.550 0.140 0.000 0.294 144 Y C 2.307 178.325 175.900 0.197 0.000 1.117 144 Y CA 0.937 59.080 58.100 0.072 0.000 1.184 144 Y CB -0.145 38.320 38.460 0.009 0.000 1.047 144 Y HN 0.052 nan 8.280 nan 0.000 0.546 145 V N 0.659 120.652 119.914 0.132 0.000 2.392 145 V HA -0.296 3.908 4.120 0.140 0.000 0.249 145 V C 2.156 178.346 176.094 0.160 0.000 1.059 145 V CA 1.944 64.307 62.300 0.104 0.000 1.051 145 V CB -0.486 31.352 31.823 0.026 0.000 0.658 145 V HN 0.222 nan 8.190 nan 0.000 0.455 146 K N 0.573 121.031 120.400 0.096 0.000 2.515 146 K HA -0.061 4.343 4.320 0.140 0.000 0.196 146 K C 1.970 178.577 176.600 0.012 0.000 1.038 146 K CA 1.410 57.735 56.287 0.063 0.000 0.967 146 K CB -0.643 31.884 32.500 0.044 0.000 0.780 146 K HN 0.755 nan 8.250 nan 0.000 0.483 147 T N -2.430 112.094 114.554 -0.050 0.000 3.107 147 T HA 0.152 4.585 4.350 0.140 0.000 0.249 147 T C 0.484 174.948 174.700 -0.393 0.000 1.096 147 T CA -0.263 61.692 62.100 -0.241 0.000 1.012 147 T CB -0.167 68.480 68.868 -0.368 0.000 0.977 147 T HN -0.169 nan 8.240 nan 0.000 0.527 148 F N 1.188 121.052 119.950 -0.143 0.000 2.470 148 F HA 0.505 5.116 4.527 0.140 0.000 0.329 148 F C 1.593 177.373 175.800 -0.033 0.000 1.072 148 F CA -1.322 56.626 58.000 -0.087 0.000 0.989 148 F CB 1.882 40.818 39.000 -0.107 0.000 1.193 148 F HN -0.124 nan 8.300 nan 0.000 0.481 149 Q N 1.727 121.645 119.800 0.196 0.000 2.137 149 Q HA 0.240 4.664 4.340 0.140 0.000 0.198 149 Q C 0.958 177.014 176.000 0.093 0.000 0.960 149 Q CA 1.108 56.964 55.803 0.088 0.000 0.847 149 Q CB -0.005 28.767 28.738 0.057 0.000 0.915 149 Q HN 1.002 nan 8.270 nan 0.000 0.448 150 G N 0.536 109.416 108.800 0.133 0.000 2.632 150 G HA2 -0.237 3.807 3.960 0.140 0.000 0.224 150 G HA3 -0.237 3.807 3.960 0.140 0.000 0.224 150 G C -2.581 172.321 174.900 0.003 0.000 1.341 150 G CA -0.443 44.684 45.100 0.045 0.000 0.880 150 G HN 0.315 nan 8.290 nan 0.000 0.566 151 P HA 0.209 nan 4.420 nan 0.000 0.266 151 P C -1.744 175.503 177.300 -0.088 0.000 1.195 151 P CA -0.413 62.649 63.100 -0.063 0.000 0.768 151 P CB 0.439 32.094 31.700 -0.074 0.000 0.838 152 P HA -0.168 nan 4.420 nan 0.000 0.216 152 P C 0.774 177.678 177.300 -0.660 0.000 1.150 152 P CA 1.844 64.754 63.100 -0.317 0.000 0.837 152 P CB 0.062 31.626 31.700 -0.227 0.000 0.786 153 H N -3.441 115.620 119.070 -0.014 0.000 2.027 153 H HA 0.365 5.005 4.556 0.140 0.000 0.209 153 H C 1.115 176.439 175.328 -0.006 0.000 0.903 153 H CA 1.050 57.093 56.048 -0.008 0.000 1.078 153 H CB 0.134 29.892 29.762 -0.005 0.000 1.248 153 H HN 0.059 nan 8.280 nan 0.000 0.432 154 G N 1.036 109.898 108.800 0.104 0.000 2.662 154 G HA2 -0.184 3.860 3.960 0.140 0.000 0.686 154 G HA3 -0.184 3.860 3.960 0.140 0.000 0.686 154 G C 0.811 175.751 174.900 0.067 0.000 1.271 154 G CA -0.101 45.027 45.100 0.046 0.000 0.816 154 G HN 0.202 nan 8.290 nan 0.000 0.608 155 I N 0.300 120.894 120.570 0.040 0.000 2.087 155 I HA -0.341 3.913 4.170 0.140 0.000 0.240 155 I C 2.992 179.145 176.117 0.060 0.000 1.054 155 I CA 2.586 63.915 61.300 0.048 0.000 1.311 155 I CB -0.402 37.615 38.000 0.028 0.000 1.024 155 I HN 0.656 nan 8.210 nan 0.000 0.402 156 Q N 0.275 120.113 119.800 0.063 0.000 2.050 156 Q HA -0.134 4.290 4.340 0.140 0.000 0.202 156 Q C 2.295 178.347 176.000 0.086 0.000 0.980 156 Q CA 1.520 57.372 55.803 0.082 0.000 0.840 156 Q CB -0.603 28.181 28.738 0.078 0.000 0.898 156 Q HN 0.382 nan 8.270 nan 0.000 0.424 157 V N 0.786 120.751 119.914 0.086 0.000 2.343 157 V HA -0.277 3.927 4.120 0.140 0.000 0.247 157 V C 2.226 178.358 176.094 0.064 0.000 1.051 157 V CA 2.080 64.436 62.300 0.093 0.000 1.036 157 V CB -0.604 31.301 31.823 0.136 0.000 0.654 157 V HN 0.468 nan 8.190 nan 0.000 0.451 158 E N 0.373 120.612 120.200 0.066 0.000 2.058 158 E HA -0.255 4.179 4.350 0.140 0.000 0.194 158 E C 2.447 179.051 176.600 0.007 0.000 0.997 158 E CA 1.470 57.894 56.400 0.040 0.000 0.801 158 E CB -0.115 29.642 29.700 0.094 0.000 0.746 158 E HN 0.503 nan 8.360 nan 0.000 0.450 159 R N 0.298 120.789 120.500 -0.016 0.000 2.081 159 R HA -0.130 4.294 4.340 0.140 0.000 0.235 159 R C 1.987 178.145 176.300 -0.236 0.000 1.131 159 R CA 1.519 57.520 56.100 -0.166 0.000 0.960 159 R CB -0.196 30.013 30.300 -0.152 0.000 0.856 159 R HN 0.300 nan 8.270 nan 0.000 0.436 160 D N 0.400 120.787 120.400 -0.021 0.000 2.144 160 D HA -0.109 4.614 4.640 0.140 0.000 0.200 160 D C 1.820 178.138 176.300 0.029 0.000 0.978 160 D CA 1.019 55.068 54.000 0.082 0.000 0.833 160 D CB 0.033 40.913 40.800 0.133 0.000 0.961 160 D HN 0.029 nan 8.370 nan 0.000 0.470 161 K N 0.460 120.859 120.400 -0.000 0.000 2.025 161 K HA 0.002 4.406 4.320 0.140 0.000 0.207 161 K C 2.252 178.840 176.600 -0.020 0.000 1.049 161 K CA 0.464 56.745 56.287 -0.011 0.000 0.933 161 K CB -0.398 32.074 32.500 -0.046 0.000 0.714 161 K HN 0.261 nan 8.250 nan 0.000 0.438 162 L N 0.387 121.584 121.223 -0.044 0.000 2.418 162 L HA 0.050 4.473 4.340 0.140 0.000 0.218 162 L C 0.633 177.442 176.870 -0.102 0.000 1.125 162 L CA 0.068 54.875 54.840 -0.054 0.000 0.835 162 L CB -0.549 41.489 42.059 -0.035 0.000 0.953 162 L HN 0.433 nan 8.230 nan 0.000 0.454 163 N N 1.364 119.971 118.700 -0.156 0.000 2.756 163 N HA -0.176 4.647 4.740 0.140 0.000 0.248 163 N C -0.516 174.818 175.510 -0.294 0.000 1.062 163 N CA 0.318 53.274 53.050 -0.156 0.000 0.696 163 N CB -0.395 38.101 38.487 0.014 0.000 0.946 163 N HN 0.374 nan 8.380 nan 0.000 0.548 164 K N 1.575 121.632 120.400 -0.571 0.000 2.413 164 K HA 0.405 4.809 4.320 0.140 0.000 0.257 164 K C -1.385 174.851 176.600 -0.607 0.000 0.946 164 K CA -0.357 55.690 56.287 -0.400 0.000 0.823 164 K CB 1.073 33.433 32.500 -0.232 0.000 1.109 164 K HN 0.117 nan 8.250 nan 0.000 0.427 165 Y N -0.549 119.758 120.300 0.010 0.000 2.576 165 Y HA 0.408 5.041 4.550 0.139 0.000 0.346 165 Y C 1.079 176.988 175.900 0.014 0.000 1.018 165 Y CA -0.838 57.271 58.100 0.015 0.000 1.050 165 Y CB 2.422 40.890 38.460 0.015 0.000 1.280 165 Y HN 0.771 nan 8.280 nan 0.000 0.474 166 G N 1.630 110.547 108.800 0.195 0.000 2.179 166 G HA2 -0.241 3.803 3.960 0.140 0.000 0.257 166 G HA3 -0.241 3.803 3.960 0.140 0.000 0.257 166 G C -0.235 174.710 174.900 0.076 0.000 1.010 166 G CA 0.617 45.786 45.100 0.115 0.000 0.736 166 G HN 0.903 nan 8.290 nan 0.000 0.513 167 R N -2.314 118.223 120.500 0.061 0.000 2.709 167 R HA 0.587 5.011 4.340 0.140 0.000 0.270 167 R C -3.520 172.799 176.300 0.031 0.000 1.038 167 R CA -1.833 54.293 56.100 0.044 0.000 0.872 167 R CB 0.362 30.683 30.300 0.035 0.000 1.259 167 R HN 0.017 nan 8.270 nan 0.000 0.473 168 P HA 0.134 nan 4.420 nan 0.000 0.272 168 P C -0.516 176.792 177.300 0.012 0.000 1.223 168 P CA -0.329 62.781 63.100 0.017 0.000 0.784 168 P CB 0.521 32.234 31.700 0.023 0.000 0.923 169 L N 1.870 123.101 121.223 0.013 0.000 2.421 169 L HA 0.415 4.839 4.340 0.140 0.000 0.263 169 L C 0.198 177.106 176.870 0.063 0.000 1.122 169 L CA -0.562 54.299 54.840 0.035 0.000 0.804 169 L CB 0.171 42.321 42.059 0.151 0.000 1.150 169 L HN 0.172 nan 8.230 nan 0.000 0.457 170 L N 0.824 122.080 121.223 0.055 0.000 2.365 170 L HA 0.755 5.179 4.340 0.140 0.000 0.273 170 L C 0.110 177.066 176.870 0.143 0.000 1.000 170 L CA -0.369 54.539 54.840 0.112 0.000 0.819 170 L CB 1.940 44.053 42.059 0.090 0.000 1.284 170 L HN 0.686 nan 8.230 nan 0.000 0.418 171 G N 0.420 109.316 108.800 0.161 0.000 2.733 171 G HA2 0.633 4.677 3.960 0.140 0.000 0.288 171 G HA3 0.633 4.677 3.960 0.140 0.000 0.288 171 G C -2.001 172.935 174.900 0.061 0.000 1.373 171 G CA -0.529 44.640 45.100 0.115 0.000 0.895 171 G HN 0.683 nan 8.290 nan 0.000 0.479 172 C N 0.202 119.488 119.300 -0.024 0.000 2.752 172 C HA 0.734 5.278 4.460 0.140 0.000 0.360 172 C C -0.071 174.884 174.990 -0.058 0.000 1.081 172 C CA -0.400 58.617 59.018 -0.002 0.000 1.272 172 C CB 0.511 28.259 27.740 0.015 0.000 1.754 172 C HN 0.803 nan 8.230 nan 0.000 0.483 173 T N 7.016 121.562 114.554 -0.012 0.000 2.780 173 T HA 0.391 4.825 4.350 0.140 0.000 0.294 173 T C 0.306 175.001 174.700 -0.009 0.000 0.949 173 T CA -0.206 61.893 62.100 -0.002 0.000 1.074 173 T CB 0.348 69.253 68.868 0.061 0.000 0.910 173 T HN 0.554 nan 8.240 nan 0.000 0.501 174 I N 4.660 125.203 120.570 -0.047 0.000 2.496 174 I HA 0.264 4.518 4.170 0.140 0.000 0.285 174 I C 0.684 176.797 176.117 -0.007 0.000 1.080 174 I CA -0.179 61.045 61.300 -0.126 0.000 1.404 174 I CB -0.001 37.700 38.000 -0.499 0.000 1.403 174 I HN 0.643 nan 8.210 nan 0.000 0.539 175 K N 7.102 127.510 120.400 0.013 0.000 2.477 175 K HA 0.635 5.039 4.320 0.140 0.000 0.255 175 K C -2.730 173.914 176.600 0.074 0.000 0.952 175 K CA -1.723 54.609 56.287 0.074 0.000 0.826 175 K CB 1.544 34.090 32.500 0.077 0.000 1.331 175 K HN 0.282 nan 8.250 nan 0.000 0.437 176 P HA -0.010 nan 4.420 nan 0.000 0.269 176 P C -0.082 177.319 177.300 0.168 0.000 1.209 176 P CA -0.262 62.906 63.100 0.113 0.000 0.776 176 P CB 0.854 32.613 31.700 0.098 0.000 0.876 177 K N 1.684 122.175 120.400 0.152 0.000 2.057 177 K HA -0.005 4.399 4.320 0.140 0.000 0.206 177 K C 0.531 177.241 176.600 0.184 0.000 1.050 177 K CA 0.873 57.273 56.287 0.187 0.000 0.935 177 K CB -0.216 32.358 32.500 0.124 0.000 0.715 177 K HN 0.350 nan 8.250 nan 0.000 0.439 178 L N -0.250 121.054 121.223 0.135 0.000 2.365 178 L HA 0.435 4.859 4.340 0.140 0.000 0.273 178 L C 0.462 177.403 176.870 0.118 0.000 1.000 178 L CA -0.150 54.763 54.840 0.121 0.000 0.819 178 L CB 2.184 44.293 42.059 0.083 0.000 1.284 178 L HN 0.591 nan 8.230 nan 0.000 0.418 179 G N 2.372 111.262 108.800 0.150 0.000 2.617 179 G HA2 -0.157 3.887 3.960 0.140 0.000 0.197 179 G HA3 -0.157 3.887 3.960 0.140 0.000 0.197 179 G C -0.069 174.959 174.900 0.214 0.000 1.017 179 G CA -0.682 44.479 45.100 0.102 0.000 0.713 179 G HN 0.326 nan 8.290 nan 0.000 0.481 180 L N 2.691 124.077 121.223 0.272 0.000 2.436 180 L HA 0.544 4.968 4.340 0.140 0.000 0.265 180 L C 1.424 178.507 176.870 0.355 0.000 1.168 180 L CA -0.017 55.006 54.840 0.306 0.000 0.815 180 L CB 1.287 43.528 42.059 0.305 0.000 1.109 180 L HN 0.488 nan 8.230 nan 0.000 0.462 181 S N 1.058 116.927 115.700 0.281 0.000 2.603 181 S HA 0.320 4.874 4.470 0.140 0.000 0.268 181 S C 1.066 175.625 174.600 -0.068 0.000 1.317 181 S CA -0.246 57.933 58.200 -0.035 0.000 1.012 181 S CB 1.593 64.741 63.200 -0.086 0.000 0.926 181 S HN 0.707 nan 8.310 nan 0.000 0.539 182 A N 1.782 124.499 122.820 -0.171 0.000 1.917 182 A HA -0.184 4.220 4.320 0.140 0.000 0.219 182 A C 2.153 179.596 177.584 -0.235 0.000 1.182 182 A CA 2.065 54.043 52.037 -0.097 0.000 0.633 182 A CB -0.943 18.082 19.000 0.041 0.000 0.819 182 A HN 0.970 nan 8.150 nan 0.000 0.448 183 K N -0.287 119.740 120.400 -0.621 0.000 2.057 183 K HA -0.120 4.284 4.320 0.140 0.000 0.206 183 K C 1.755 178.190 176.600 -0.275 0.000 1.050 183 K CA 1.575 57.347 56.287 -0.857 0.000 0.935 183 K CB -0.315 31.608 32.500 -0.962 0.000 0.715 183 K HN 0.658 nan 8.250 nan 0.000 0.439 184 N N -0.758 117.872 118.700 -0.117 0.000 2.244 184 N HA -0.181 4.643 4.740 0.140 0.000 0.183 184 N C 1.596 177.155 175.510 0.083 0.000 1.016 184 N CA 0.845 53.899 53.050 0.006 0.000 0.866 184 N CB -0.103 38.418 38.487 0.057 0.000 0.980 184 N HN 0.203 nan 8.380 nan 0.000 0.430 185 Y N 1.392 121.675 120.300 -0.029 0.000 2.163 185 Y HA -0.089 4.546 4.550 0.142 0.000 0.288 185 Y C 2.473 178.380 175.900 0.011 0.000 1.136 185 Y CA 1.698 59.809 58.100 0.019 0.000 1.147 185 Y CB -0.623 37.861 38.460 0.039 0.000 0.987 185 Y HN -0.041 nan 8.280 nan 0.000 0.509 186 G N -0.142 108.769 108.800 0.185 0.000 2.422 186 G HA2 -0.304 3.739 3.960 0.140 0.000 0.218 186 G HA3 -0.304 3.739 3.960 0.140 0.000 0.218 186 G C 1.766 176.720 174.900 0.090 0.000 1.146 186 G CA 0.852 46.026 45.100 0.124 0.000 0.769 186 G HN 0.378 nan 8.290 nan 0.000 0.547 187 R N 0.579 121.119 120.500 0.066 0.000 2.083 187 R HA -0.018 4.406 4.340 0.140 0.000 0.237 187 R C 2.818 179.173 176.300 0.091 0.000 1.137 187 R CA 1.587 57.748 56.100 0.102 0.000 0.951 187 R CB -0.428 29.909 30.300 0.061 0.000 0.851 187 R HN 0.271 nan 8.270 nan 0.000 0.434 188 A N 0.315 123.145 122.820 0.016 0.000 1.933 188 A HA -0.096 4.308 4.320 0.140 0.000 0.218 188 A C 2.280 179.835 177.584 -0.049 0.000 1.175 188 A CA 1.540 53.557 52.037 -0.033 0.000 0.628 188 A CB -0.511 18.432 19.000 -0.095 0.000 0.814 188 A HN 0.243 nan 8.150 nan 0.000 0.444 189 V N -1.159 118.727 119.914 -0.046 0.000 2.295 189 V HA -0.294 3.910 4.120 0.140 0.000 0.246 189 V C 2.387 178.500 176.094 0.032 0.000 1.049 189 V CA 2.241 64.531 62.300 -0.017 0.000 1.024 189 V CB -1.012 30.788 31.823 -0.039 0.000 0.648 189 V HN 0.762 nan 8.190 nan 0.000 0.447 190 Y N 1.428 121.715 120.300 -0.021 0.000 2.145 190 Y HA -0.205 4.431 4.550 0.142 0.000 0.286 190 Y C 2.543 178.439 175.900 -0.007 0.000 1.145 190 Y CA 1.911 60.007 58.100 -0.007 0.000 1.148 190 Y CB -0.350 38.115 38.460 0.009 0.000 0.981 190 Y HN 0.276 nan 8.280 nan 0.000 0.507 191 E N -0.440 119.540 120.200 -0.367 0.000 2.153 191 E HA -0.200 4.234 4.350 0.140 0.000 0.194 191 E C 2.476 178.914 176.600 -0.270 0.000 0.988 191 E CA 1.311 57.463 56.400 -0.413 0.000 0.811 191 E CB -0.875 28.725 29.700 -0.167 0.000 0.746 191 E HN 0.550 nan 8.360 nan 0.000 0.466 192 C N 0.597 119.797 119.300 -0.165 0.000 2.462 192 C HA -0.054 4.490 4.460 0.140 0.000 0.278 192 C C 2.874 177.789 174.990 -0.126 0.000 1.253 192 C CA 0.320 59.268 59.018 -0.116 0.000 1.713 192 C CB -1.114 26.584 27.740 -0.071 0.000 2.049 192 C HN 0.359 nan 8.230 nan 0.000 0.477 193 L N 1.330 122.483 121.223 -0.116 0.000 2.046 193 L HA -0.170 4.253 4.340 0.140 0.000 0.208 193 L C 2.857 179.657 176.870 -0.117 0.000 1.077 193 L CA 1.884 56.666 54.840 -0.096 0.000 0.747 193 L CB -0.791 41.241 42.059 -0.044 0.000 0.896 193 L HN 0.478 nan 8.230 nan 0.000 0.432 194 R N 0.610 120.995 120.500 -0.191 0.000 2.241 194 R HA -0.076 4.348 4.340 0.140 0.000 0.224 194 R C 1.898 178.120 176.300 -0.130 0.000 1.101 194 R CA 1.286 57.285 56.100 -0.169 0.000 0.995 194 R CB -0.721 29.389 30.300 -0.316 0.000 0.870 194 R HN 0.273 nan 8.270 nan 0.000 0.463 195 G N -0.575 108.139 108.800 -0.142 0.000 2.813 195 G HA2 0.232 4.276 3.960 0.140 0.000 0.209 195 G HA3 0.232 4.276 3.960 0.140 0.000 0.209 195 G C 0.920 175.766 174.900 -0.091 0.000 1.150 195 G CA 0.287 45.319 45.100 -0.112 0.000 0.785 195 G HN 0.591 nan 8.290 nan 0.000 0.535 196 G N -0.879 107.868 108.800 -0.088 0.000 2.273 196 G HA2 -0.172 3.872 3.960 0.140 0.000 0.162 196 G HA3 -0.172 3.872 3.960 0.140 0.000 0.162 196 G C 0.287 175.133 174.900 -0.090 0.000 1.006 196 G CA -0.276 44.777 45.100 -0.078 0.000 0.704 196 G HN 0.329 nan 8.290 nan 0.000 0.487 197 L N 1.153 122.319 121.223 -0.095 0.000 2.436 197 L HA 0.389 4.813 4.340 0.140 0.000 0.265 197 L C 1.036 177.812 176.870 -0.157 0.000 1.168 197 L CA -0.617 54.167 54.840 -0.093 0.000 0.815 197 L CB 0.577 42.600 42.059 -0.059 0.000 1.109 197 L HN -0.004 nan 8.230 nan 0.000 0.462 198 D N 0.909 121.158 120.400 -0.252 0.000 2.216 198 D HA 0.080 4.804 4.640 0.140 0.000 0.208 198 D C -0.142 175.781 176.300 -0.629 0.000 0.960 198 D CA 1.360 55.038 54.000 -0.537 0.000 0.861 198 D CB 0.367 40.658 40.800 -0.850 0.000 0.985 198 D HN 0.144 nan 8.370 nan 0.000 0.493 199 F N 0.055 119.953 119.950 -0.087 0.000 2.603 199 F HA 0.360 4.971 4.527 0.141 0.000 0.317 199 F C 0.623 176.235 175.800 -0.314 0.000 1.066 199 F CA -1.031 56.839 58.000 -0.217 0.000 0.941 199 F CB 1.686 40.501 39.000 -0.308 0.000 1.291 199 F HN -0.341 nan 8.300 nan 0.000 0.472 203 D N 0.501 121.002 120.400 0.168 0.000 2.368 203 D HA 0.035 4.759 4.640 0.140 0.000 0.240 203 D C 1.635 177.910 176.300 -0.042 0.000 1.169 203 D CA -0.069 53.969 54.000 0.064 0.000 0.906 203 D CB 0.995 41.847 40.800 0.086 0.000 1.187 203 D HN 0.316 nan 8.370 nan 0.000 0.435 204 E N 2.223 122.264 120.200 -0.266 0.000 2.209 204 E HA -0.273 4.161 4.350 0.140 0.000 0.196 204 E C 0.709 177.212 176.600 -0.162 0.000 0.993 204 E CA 1.082 57.248 56.400 -0.390 0.000 0.819 204 E CB -0.293 28.868 29.700 -0.898 0.000 0.745 204 E HN 0.413 nan 8.360 nan 0.000 0.477 205 N N 0.761 119.406 118.700 -0.092 0.000 2.409 205 N HA -0.007 4.817 4.740 0.140 0.000 0.179 205 N C 0.133 175.651 175.510 0.013 0.000 1.032 205 N CA 0.420 53.452 53.050 -0.030 0.000 0.898 205 N CB 0.136 38.619 38.487 -0.007 0.000 0.971 205 N HN 0.008 nan 8.380 nan 0.000 0.441 206 V N 2.348 122.285 119.914 0.039 0.000 2.381 206 V HA 0.090 4.294 4.120 0.140 0.000 0.257 206 V C 0.652 176.802 176.094 0.093 0.000 1.057 206 V CA 0.185 62.528 62.300 0.071 0.000 1.013 206 V CB -0.336 31.549 31.823 0.102 0.000 1.069 206 V HN 0.242 nan 8.190 nan 0.000 0.484 207 N N 2.514 121.264 118.700 0.084 0.000 3.048 207 N HA 0.220 5.044 4.740 0.140 0.000 0.225 207 N C -0.035 175.556 175.510 0.134 0.000 1.103 207 N CA -0.177 52.930 53.050 0.095 0.000 1.182 207 N CB 0.584 39.097 38.487 0.043 0.000 1.553 207 N HN 0.503 nan 8.380 nan 0.000 0.584 208 S N 0.319 116.085 115.700 0.110 0.000 2.689 208 S HA 0.400 4.954 4.470 0.140 0.000 0.274 208 S C -1.867 172.789 174.600 0.092 0.000 1.176 208 S CA -0.427 57.864 58.200 0.151 0.000 1.014 208 S CB 1.092 64.443 63.200 0.252 0.000 1.071 208 S HN 0.231 nan 8.310 nan 0.000 0.478 209 Q N 3.373 123.217 119.800 0.074 0.000 2.544 209 Q HA 0.527 4.951 4.340 0.140 0.000 0.291 209 Q C -2.030 174.008 176.000 0.064 0.000 1.068 209 Q CA -1.841 54.001 55.803 0.066 0.000 0.785 209 Q CB 1.394 30.174 28.738 0.070 0.000 1.481 209 Q HN 0.268 nan 8.270 nan 0.000 0.430 210 P HA -0.224 nan 4.420 nan 0.000 0.217 210 P C 0.480 177.855 177.300 0.126 0.000 1.162 210 P CA 1.454 64.608 63.100 0.090 0.000 0.901 210 P CB 0.070 31.831 31.700 0.101 0.000 0.793 211 F N -1.668 118.283 119.950 0.003 0.000 2.780 211 F HA 0.244 4.854 4.527 0.139 0.000 0.299 211 F C 1.074 176.869 175.800 -0.007 0.000 1.146 211 F CA 0.526 58.526 58.000 -0.000 0.000 1.428 211 F CB 0.071 39.074 39.000 0.005 0.000 1.115 211 F HN -0.172 nan 8.300 nan 0.000 0.583 212 M N 1.329 120.899 119.600 -0.049 0.000 2.210 212 M HA 0.285 4.849 4.480 0.140 0.000 0.235 212 M C -1.176 175.092 176.300 -0.052 0.000 0.974 212 M CA -0.563 54.670 55.300 -0.111 0.000 1.043 212 M CB 0.463 33.008 32.600 -0.092 0.000 2.331 212 M HN -0.376 nan 8.290 nan 0.000 0.452 213 R N 3.209 123.656 120.500 -0.089 0.000 2.539 213 R HA 0.166 4.590 4.340 0.140 0.000 0.275 213 R C 1.161 177.404 176.300 -0.096 0.000 1.077 213 R CA -0.113 55.936 56.100 -0.086 0.000 1.097 213 R CB 0.378 30.573 30.300 -0.175 0.000 1.018 213 R HN 0.913 nan 8.270 nan 0.000 0.483 214 W N 4.350 125.578 121.300 -0.121 0.000 2.335 214 W HA -0.212 4.531 4.660 0.139 0.000 0.311 214 W C 1.207 177.567 176.519 -0.265 0.000 1.213 214 W CA 0.858 58.092 57.345 -0.185 0.000 1.274 214 W CB -0.569 28.705 29.460 -0.310 0.000 1.148 214 W HN 0.579 nan 8.180 nan 0.000 0.498 215 R N 1.002 120.650 120.500 -1.420 0.000 2.081 215 R HA -0.161 4.263 4.340 0.140 0.000 0.235 215 R C 1.936 178.008 176.300 -0.380 0.000 1.131 215 R CA 2.211 57.556 56.100 -1.260 0.000 0.960 215 R CB -0.425 28.885 30.300 -1.651 0.000 0.856 215 R HN 0.031 nan 8.270 nan 0.000 0.436 216 D N -0.282 119.949 120.400 -0.282 0.000 2.117 216 D HA -0.193 4.531 4.640 0.140 0.000 0.197 216 D C 1.871 178.284 176.300 0.189 0.000 0.987 216 D CA 1.020 55.001 54.000 -0.032 0.000 0.829 216 D CB -0.197 40.608 40.800 0.008 0.000 0.961 216 D HN 0.263 nan 8.370 nan 0.000 0.460 217 R N -0.263 120.341 120.500 0.174 0.000 2.073 217 R HA -0.140 4.284 4.340 0.140 0.000 0.234 217 R C 2.257 178.801 176.300 0.407 0.000 1.134 217 R CA 0.982 57.239 56.100 0.262 0.000 0.952 217 R CB -0.290 30.117 30.300 0.178 0.000 0.850 217 R HN 0.013 nan 8.270 nan 0.000 0.433 218 F N 1.121 121.186 119.950 0.192 0.000 2.095 218 F HA -0.211 4.400 4.527 0.141 0.000 0.298 218 F C 2.270 178.145 175.800 0.125 0.000 1.104 218 F CA 1.139 59.273 58.000 0.223 0.000 1.232 218 F CB -0.930 38.337 39.000 0.444 0.000 0.987 218 F HN 0.079 nan 8.300 nan 0.000 0.475 219 L N -1.464 119.967 121.223 0.345 0.000 2.017 219 L HA -0.260 4.164 4.340 0.140 0.000 0.208 219 L C 2.367 179.219 176.870 -0.030 0.000 1.073 219 L CA 1.531 56.430 54.840 0.099 0.000 0.745 219 L CB -0.473 41.565 42.059 -0.036 0.000 0.894 219 L HN -0.017 nan 8.230 nan 0.000 0.432 220 F N -1.134 118.870 119.950 0.089 0.000 2.206 220 F HA -0.178 4.433 4.527 0.140 0.000 0.298 220 F C 2.610 178.422 175.800 0.020 0.000 1.090 220 F CA 1.128 59.159 58.000 0.051 0.000 1.323 220 F CB -0.998 38.033 39.000 0.051 0.000 1.028 220 F HN 0.177 nan 8.300 nan 0.000 0.492 221 C N -0.203 119.198 119.300 0.168 0.000 2.425 221 C HA -0.120 4.424 4.460 0.140 0.000 0.277 221 C C 3.112 178.051 174.990 -0.085 0.000 1.280 221 C CA 1.005 59.996 59.018 -0.046 0.000 1.744 221 C CB -1.522 26.053 27.740 -0.275 0.000 1.989 221 C HN 0.510 nan 8.230 nan 0.000 0.491 222 A N 0.120 122.904 122.820 -0.059 0.000 1.877 222 A HA -0.229 4.175 4.320 0.140 0.000 0.216 222 A C 2.162 179.719 177.584 -0.045 0.000 1.186 222 A CA 1.852 53.805 52.037 -0.140 0.000 0.620 222 A CB -0.688 18.285 19.000 -0.044 0.000 0.822 222 A HN 0.700 nan 8.150 nan 0.000 0.443 223 E N -0.121 120.119 120.200 0.067 0.000 2.077 223 E HA -0.157 4.277 4.350 0.140 0.000 0.193 223 E C 2.174 178.822 176.600 0.080 0.000 0.989 223 E CA 1.073 57.541 56.400 0.113 0.000 0.800 223 E CB -0.241 29.520 29.700 0.102 0.000 0.746 223 E HN 0.533 nan 8.360 nan 0.000 0.452 224 A N 1.320 124.182 122.820 0.069 0.000 1.877 224 A HA -0.185 4.219 4.320 0.140 0.000 0.216 224 A C 2.235 179.877 177.584 0.097 0.000 1.186 224 A CA 1.748 53.840 52.037 0.092 0.000 0.620 224 A CB -0.824 18.248 19.000 0.121 0.000 0.822 224 A HN 0.402 nan 8.150 nan 0.000 0.443 225 L N -3.203 118.008 121.223 -0.021 0.000 2.141 225 L HA -0.072 4.352 4.340 0.140 0.000 0.209 225 L C 2.213 179.049 176.870 -0.057 0.000 1.094 225 L CA 1.841 56.639 54.840 -0.070 0.000 0.763 225 L CB -1.130 40.825 42.059 -0.174 0.000 0.908 225 L HN 0.264 nan 8.230 nan 0.000 0.437 226 Y N 0.667 120.994 120.300 0.046 0.000 2.314 226 Y HA -0.080 4.554 4.550 0.140 0.000 0.293 226 Y C 2.756 178.676 175.900 0.033 0.000 1.129 226 Y CA 1.381 59.498 58.100 0.028 0.000 1.201 226 Y CB -0.556 37.909 38.460 0.007 0.000 0.999 226 Y HN 0.324 nan 8.280 nan 0.000 0.541 227 K N 0.147 120.649 120.400 0.170 0.000 2.057 227 K HA -0.122 4.282 4.320 0.140 0.000 0.206 227 K C 2.273 178.988 176.600 0.192 0.000 1.050 227 K CA 1.104 57.444 56.287 0.088 0.000 0.935 227 K CB -0.208 32.220 32.500 -0.120 0.000 0.715 227 K HN 0.199 nan 8.250 nan 0.000 0.439 228 A N 1.201 124.193 122.820 0.287 0.000 1.902 228 A HA -0.232 4.172 4.320 0.140 0.000 0.217 228 A C 2.101 179.767 177.584 0.136 0.000 1.181 228 A CA 1.679 53.876 52.037 0.267 0.000 0.623 228 A CB -0.647 18.464 19.000 0.185 0.000 0.818 228 A HN 0.570 nan 8.150 nan 0.000 0.443 229 Q N -0.585 119.285 119.800 0.117 0.000 2.084 229 Q HA -0.114 4.310 4.340 0.140 0.000 0.202 229 Q C 2.160 178.214 176.000 0.090 0.000 0.978 229 Q CA 1.569 57.426 55.803 0.091 0.000 0.844 229 Q CB -0.338 28.472 28.738 0.120 0.000 0.898 229 Q HN 0.603 nan 8.270 nan 0.000 0.426 230 A N 0.726 123.611 122.820 0.108 0.000 1.898 230 A HA -0.235 4.169 4.320 0.140 0.000 0.216 230 A C 1.896 179.522 177.584 0.070 0.000 1.181 230 A CA 1.604 53.688 52.037 0.078 0.000 0.620 230 A CB -0.647 18.395 19.000 0.070 0.000 0.819 230 A HN 0.622 nan 8.150 nan 0.000 0.442 231 E N -0.407 119.849 120.200 0.094 0.000 2.031 231 E HA -0.184 4.250 4.350 0.140 0.000 0.193 231 E C 2.113 178.749 176.600 0.060 0.000 0.994 231 E CA 1.990 58.444 56.400 0.090 0.000 0.800 231 E CB -0.138 29.651 29.700 0.148 0.000 0.752 231 E HN 0.715 nan 8.360 nan 0.000 0.447 232 T N -3.659 110.925 114.554 0.051 0.000 3.035 232 T HA 0.194 4.628 4.350 0.140 0.000 0.259 232 T C 1.571 176.283 174.700 0.020 0.000 1.078 232 T CA 0.912 63.027 62.100 0.026 0.000 1.132 232 T CB 0.348 69.221 68.868 0.008 0.000 0.900 232 T HN 0.399 nan 8.240 nan 0.000 0.480 233 G N 0.991 109.807 108.800 0.027 0.000 2.176 233 G HA2 -0.205 3.839 3.960 0.140 0.000 0.253 233 G HA3 -0.205 3.839 3.960 0.140 0.000 0.253 233 G C -0.220 174.688 174.900 0.013 0.000 0.979 233 G CA 0.144 45.257 45.100 0.022 0.000 0.641 233 G HN 0.669 nan 8.290 nan 0.000 0.530 234 E N -0.170 120.031 120.200 0.003 0.000 2.191 234 E HA 0.575 5.009 4.350 0.140 0.000 0.274 234 E C 0.458 177.045 176.600 -0.022 0.000 0.948 234 E CA -0.983 55.406 56.400 -0.018 0.000 0.802 234 E CB 1.633 31.308 29.700 -0.041 0.000 1.137 234 E HN 0.326 nan 8.360 nan 0.000 0.397 235 I N 3.229 123.780 120.570 -0.032 0.000 2.710 235 I HA -0.017 4.237 4.170 0.140 0.000 0.286 235 I C 0.398 176.470 176.117 -0.075 0.000 1.181 235 I CA 0.503 61.788 61.300 -0.026 0.000 1.430 235 I CB 0.094 38.081 38.000 -0.020 0.000 1.367 235 I HN 0.182 nan 8.210 nan 0.000 0.577 236 K N 4.439 124.813 120.400 -0.042 0.000 2.395 236 K HA 0.788 5.192 4.320 0.140 0.000 0.247 236 K C -0.313 176.289 176.600 0.004 0.000 0.973 236 K CA -0.730 55.516 56.287 -0.069 0.000 0.828 236 K CB 2.254 34.729 32.500 -0.042 0.000 1.272 236 K HN 0.783 nan 8.250 nan 0.000 0.439 237 G N 0.165 109.019 108.800 0.091 0.000 2.690 237 G HA2 0.403 4.447 3.960 0.140 0.000 0.291 237 G HA3 0.403 4.447 3.960 0.140 0.000 0.291 237 G C -1.876 173.168 174.900 0.240 0.000 1.403 237 G CA -0.277 44.969 45.100 0.243 0.000 0.864 237 G HN 0.548 nan 8.290 nan 0.000 0.480 238 H N 0.602 119.697 119.070 0.042 0.000 2.840 238 H HA 0.303 4.942 4.556 0.139 0.000 0.340 238 H C -1.065 174.251 175.328 -0.019 0.000 1.004 238 H CA -0.558 55.447 56.048 -0.073 0.000 1.288 238 H CB 1.326 31.045 29.762 -0.070 0.000 1.607 238 H HN 0.368 nan 8.280 nan 0.000 0.522 239 Y N 5.679 125.718 120.300 -0.434 0.000 2.730 239 Y HA 0.084 4.718 4.550 0.141 0.000 0.357 239 Y C 0.631 176.410 175.900 -0.201 0.000 1.167 239 Y CA -0.517 57.390 58.100 -0.322 0.000 1.579 239 Y CB -0.607 37.603 38.460 -0.417 0.000 1.262 239 Y HN 0.347 nan 8.280 nan 0.000 0.510 240 L N 3.927 125.170 121.223 0.033 0.000 2.325 240 L HA 0.162 4.585 4.340 0.140 0.000 0.284 240 L C 0.707 177.600 176.870 0.039 0.000 1.089 240 L CA 0.012 54.788 54.840 -0.105 0.000 0.836 240 L CB 0.207 41.829 42.059 -0.728 0.000 1.184 240 L HN 0.603 nan 8.230 nan 0.000 0.444 241 N N 2.271 121.090 118.700 0.198 0.000 2.438 241 N HA 0.143 4.967 4.740 0.140 0.000 0.267 241 N C 0.657 176.351 175.510 0.306 0.000 1.222 241 N CA -0.050 53.139 53.050 0.232 0.000 0.930 241 N CB 0.904 39.511 38.487 0.201 0.000 1.083 241 N HN 0.774 nan 8.380 nan 0.000 0.476 242 A N 2.869 125.826 122.820 0.227 0.000 2.348 242 A HA 0.094 4.498 4.320 0.140 0.000 0.224 242 A C 0.633 178.262 177.584 0.076 0.000 1.227 242 A CA -0.151 51.971 52.037 0.143 0.000 0.885 242 A CB 0.102 19.154 19.000 0.087 0.000 0.933 242 A HN 0.592 nan 8.150 nan 0.000 0.506 243 T N 1.796 116.450 114.554 0.166 0.000 2.905 243 T HA 0.433 4.867 4.350 0.140 0.000 0.299 243 T C 0.268 174.989 174.700 0.035 0.000 1.024 243 T CA 0.988 63.190 62.100 0.170 0.000 1.151 243 T CB 0.668 69.579 68.868 0.073 0.000 0.987 243 T HN 0.766 nan 8.240 nan 0.000 0.535 244 A N 2.302 125.133 122.820 0.018 0.000 2.568 244 A HA 0.806 5.210 4.320 0.140 0.000 0.291 244 A C 1.301 178.869 177.584 -0.026 0.000 1.159 244 A CA -0.278 51.731 52.037 -0.047 0.000 0.679 244 A CB 0.554 19.475 19.000 -0.132 0.000 1.285 244 A HN 0.760 nan 8.150 nan 0.000 0.428 245 G N -0.809 107.969 108.800 -0.038 0.000 2.448 245 G HA2 0.335 4.379 3.960 0.140 0.000 0.218 245 G HA3 0.335 4.379 3.960 0.140 0.000 0.218 245 G C 0.723 175.609 174.900 -0.023 0.000 1.135 245 G CA 1.875 46.960 45.100 -0.024 0.000 0.784 245 G HN 1.617 nan 8.290 nan 0.000 0.543 246 T N -4.308 110.223 114.554 -0.038 0.000 2.887 246 T HA 0.310 4.744 4.350 0.140 0.000 0.292 246 T C 0.957 175.625 174.700 -0.053 0.000 1.087 246 T CA -0.167 61.912 62.100 -0.035 0.000 1.009 246 T CB 1.394 70.241 68.868 -0.034 0.000 1.203 246 T HN -0.075 nan 8.240 nan 0.000 0.518 247 C N 0.526 119.799 119.300 -0.047 0.000 2.425 247 C HA 0.001 4.545 4.460 0.140 0.000 0.277 247 C C 2.656 177.593 174.990 -0.089 0.000 1.280 247 C CA 0.882 59.861 59.018 -0.065 0.000 1.744 247 C CB -1.370 26.343 27.740 -0.045 0.000 1.989 247 C HN 1.018 nan 8.230 nan 0.000 0.491 248 E N 1.382 121.538 120.200 -0.072 0.000 2.058 248 E HA -0.171 4.263 4.350 0.140 0.000 0.194 248 E C 1.684 178.215 176.600 -0.116 0.000 0.997 248 E CA 1.485 57.838 56.400 -0.078 0.000 0.801 248 E CB -0.339 29.331 29.700 -0.050 0.000 0.746 248 E HN 0.542 nan 8.360 nan 0.000 0.450 249 D N -0.203 120.122 120.400 -0.124 0.000 2.117 249 D HA -0.143 4.581 4.640 0.140 0.000 0.198 249 D C 1.853 177.983 176.300 -0.284 0.000 0.982 249 D CA 0.825 54.710 54.000 -0.191 0.000 0.828 249 D CB -0.223 40.478 40.800 -0.164 0.000 0.967 249 D HN 0.166 nan 8.370 nan 0.000 0.464 250 M N -0.344 119.126 119.600 -0.217 0.000 2.117 250 M HA -0.174 4.390 4.480 0.140 0.000 0.262 250 M C 1.690 177.832 176.300 -0.264 0.000 1.065 250 M CA 1.234 56.398 55.300 -0.226 0.000 1.114 250 M CB 0.052 32.549 32.600 -0.172 0.000 1.361 250 M HN -0.097 nan 8.290 nan 0.000 0.408 251 M N 0.325 119.777 119.600 -0.247 0.000 2.175 251 M HA -0.157 4.407 4.480 0.140 0.000 0.264 251 M C 1.907 178.045 176.300 -0.270 0.000 1.063 251 M CA 1.676 56.797 55.300 -0.299 0.000 1.119 251 M CB -1.154 31.302 32.600 -0.239 0.000 1.377 251 M HN 0.281 nan 8.290 nan 0.000 0.415 252 K N -0.225 120.039 120.400 -0.226 0.000 2.103 252 K HA -0.144 4.260 4.320 0.140 0.000 0.207 252 K C 2.134 178.599 176.600 -0.226 0.000 1.048 252 K CA 1.279 57.468 56.287 -0.164 0.000 0.930 252 K CB -0.060 32.353 32.500 -0.144 0.000 0.716 252 K HN 0.326 nan 8.250 nan 0.000 0.444 253 R N 0.066 120.251 120.500 -0.525 0.000 2.073 253 R HA -0.028 4.396 4.340 0.140 0.000 0.229 253 R C 2.373 178.736 176.300 0.105 0.000 1.120 253 R CA 1.128 56.883 56.100 -0.575 0.000 0.967 253 R CB -0.286 29.533 30.300 -0.802 0.000 0.862 253 R HN 0.152 nan 8.270 nan 0.000 0.436 254 A N 0.808 123.611 122.820 -0.029 0.000 1.902 254 A HA -0.103 4.301 4.320 0.140 0.000 0.217 254 A C 2.340 179.996 177.584 0.120 0.000 1.181 254 A CA 1.283 53.331 52.037 0.019 0.000 0.623 254 A CB -0.515 18.325 19.000 -0.266 0.000 0.818 254 A HN 0.108 nan 8.150 nan 0.000 0.443 255 V N -1.263 118.671 119.914 0.033 0.000 2.343 255 V HA -0.222 3.982 4.120 0.140 0.000 0.247 255 V C 2.267 178.571 176.094 0.351 0.000 1.051 255 V CA 2.077 64.497 62.300 0.201 0.000 1.036 255 V CB -0.872 31.026 31.823 0.125 0.000 0.654 255 V HN 0.623 nan 8.190 nan 0.000 0.451 256 F N 1.433 121.537 119.950 0.257 0.000 2.186 256 F HA -0.040 4.571 4.527 0.140 0.000 0.299 256 F C 2.244 178.263 175.800 0.365 0.000 1.090 256 F CA 0.894 59.095 58.000 0.335 0.000 1.307 256 F CB -0.694 38.592 39.000 0.477 0.000 1.019 256 F HN 0.086 nan 8.300 nan 0.000 0.489 257 A N 0.613 123.646 122.820 0.355 0.000 1.902 257 A HA -0.187 4.217 4.320 0.140 0.000 0.217 257 A C 2.467 180.101 177.584 0.083 0.000 1.181 257 A CA 1.445 53.568 52.037 0.144 0.000 0.623 257 A CB -0.724 18.374 19.000 0.162 0.000 0.818 257 A HN 0.285 nan 8.150 nan 0.000 0.443 258 R N -0.051 120.554 120.500 0.175 0.000 2.073 258 R HA -0.155 4.269 4.340 0.140 0.000 0.234 258 R C 2.125 178.484 176.300 0.099 0.000 1.134 258 R CA 1.916 58.110 56.100 0.158 0.000 0.952 258 R CB -0.613 29.836 30.300 0.249 0.000 0.850 258 R HN 0.784 nan 8.270 nan 0.000 0.433 259 E N 0.283 120.546 120.200 0.105 0.000 2.118 259 E HA -0.172 4.262 4.350 0.140 0.000 0.195 259 E C 1.980 178.568 176.600 -0.019 0.000 0.992 259 E CA 1.045 57.488 56.400 0.072 0.000 0.804 259 E CB -0.061 29.741 29.700 0.170 0.000 0.741 259 E HN 0.319 nan 8.360 nan 0.000 0.458 260 L N -0.575 120.566 121.223 -0.137 0.000 2.465 260 L HA 0.047 4.471 4.340 0.140 0.000 0.224 260 L C 1.587 178.498 176.870 0.069 0.000 1.145 260 L CA 0.553 55.333 54.840 -0.100 0.000 0.834 260 L CB -0.110 41.813 42.059 -0.228 0.000 0.944 260 L HN 0.420 nan 8.230 nan 0.000 0.451 261 G N 0.524 109.361 108.800 0.062 0.000 2.153 261 G HA2 -0.264 3.780 3.960 0.140 0.000 0.252 261 G HA3 -0.264 3.780 3.960 0.140 0.000 0.252 261 G C 0.391 175.376 174.900 0.140 0.000 0.994 261 G CA 0.292 45.455 45.100 0.105 0.000 0.698 261 G HN 0.278 nan 8.290 nan 0.000 0.521 262 V N -2.145 117.814 119.914 0.076 0.000 3.003 262 V HA 0.706 4.910 4.120 0.140 0.000 0.305 262 V C 0.053 176.163 176.094 0.028 0.000 1.078 262 V CA -0.820 61.490 62.300 0.017 0.000 1.083 262 V CB 1.242 33.017 31.823 -0.081 0.000 1.039 262 V HN 0.085 nan 8.190 nan 0.000 0.481 263 P HA 0.271 nan 4.420 nan 0.000 0.235 263 P C 0.099 177.407 177.300 0.013 0.000 1.177 263 P CA 0.687 63.804 63.100 0.028 0.000 0.785 263 P CB 0.608 32.344 31.700 0.060 0.000 0.885 264 I N 0.079 120.662 120.570 0.022 0.000 2.752 264 I HA 0.321 4.575 4.170 0.140 0.000 0.295 264 I C -1.138 174.978 176.117 -0.002 0.000 1.219 264 I CA -1.290 60.005 61.300 -0.010 0.000 1.030 264 I CB 2.547 40.526 38.000 -0.037 0.000 1.259 264 I HN -0.288 nan 8.210 nan 0.000 0.423 265 V N 4.183 124.089 119.914 -0.013 0.000 3.158 265 V HA 0.724 4.928 4.120 0.140 0.000 0.315 265 V C -0.717 175.388 176.094 0.019 0.000 1.148 265 V CA -0.775 61.533 62.300 0.014 0.000 1.042 265 V CB 1.906 33.763 31.823 0.057 0.000 1.101 265 V HN 0.911 nan 8.190 nan 0.000 0.448 266 M N 1.640 121.290 119.600 0.083 0.000 2.572 266 M HA 0.743 5.307 4.480 0.140 0.000 0.299 266 M C -1.866 174.556 176.300 0.203 0.000 1.205 266 M CA -0.409 54.972 55.300 0.135 0.000 0.876 266 M CB 2.245 34.953 32.600 0.180 0.000 1.728 266 M HN 1.152 nan 8.290 nan 0.000 0.458 267 H N 0.976 120.084 119.070 0.065 0.000 2.954 267 H HA 0.428 5.068 4.556 0.140 0.000 0.361 267 H C -1.927 173.454 175.328 0.089 0.000 1.122 267 H CA -0.532 55.548 56.048 0.054 0.000 1.217 267 H CB 1.647 31.425 29.762 0.028 0.000 1.776 267 H HN 0.666 nan 8.280 nan 0.000 0.533 268 D N 4.922 125.082 120.400 -0.400 0.000 2.468 268 D HA 0.003 4.727 4.640 0.140 0.000 0.218 268 D C 0.816 176.821 176.300 -0.493 0.000 1.155 268 D CA -0.196 53.653 54.000 -0.252 0.000 0.924 268 D CB -0.130 40.555 40.800 -0.191 0.000 1.029 268 D HN 0.605 nan 8.370 nan 0.000 0.515 269 Y N 1.167 121.187 120.300 -0.467 0.000 2.333 269 Y HA -0.120 4.513 4.550 0.140 0.000 0.290 269 Y C 1.261 176.900 175.900 -0.435 0.000 1.144 269 Y CA 1.016 58.865 58.100 -0.418 0.000 1.228 269 Y CB -0.490 37.839 38.460 -0.218 0.000 0.985 269 Y HN 0.252 nan 8.280 nan 0.000 0.542 270 L N 0.287 121.079 121.223 -0.718 0.000 2.162 270 L HA -0.047 4.377 4.340 0.140 0.000 0.205 270 L C 2.582 179.235 176.870 -0.361 0.000 1.086 270 L CA 1.479 55.913 54.840 -0.677 0.000 0.778 270 L CB -0.813 40.894 42.059 -0.588 0.000 0.928 270 L HN 0.408 nan 8.230 nan 0.000 0.446 271 T N -3.365 111.029 114.554 -0.267 0.000 2.978 271 T HA -0.002 4.432 4.350 0.140 0.000 0.262 271 T C 1.902 176.514 174.700 -0.146 0.000 1.063 271 T CA 0.811 62.809 62.100 -0.171 0.000 1.140 271 T CB -0.495 68.295 68.868 -0.130 0.000 0.886 271 T HN 0.311 nan 8.240 nan 0.000 0.470 272 G N 1.449 110.132 108.800 -0.195 0.000 2.394 272 G HA2 0.423 4.467 3.960 0.140 0.000 0.215 272 G HA3 0.423 4.467 3.960 0.140 0.000 0.215 272 G C 0.858 175.750 174.900 -0.013 0.000 1.165 272 G CA 0.257 45.322 45.100 -0.059 0.000 0.784 272 G HN 1.236 nan 8.290 nan 0.000 0.535 273 G N -2.065 106.671 108.800 -0.106 0.000 2.539 273 G HA2 0.003 4.047 3.960 0.140 0.000 0.686 273 G HA3 0.003 4.047 3.960 0.140 0.000 0.686 273 G C 0.081 174.946 174.900 -0.059 0.000 1.258 273 G CA -0.190 44.849 45.100 -0.102 0.000 0.846 273 G HN 0.069 nan 8.290 nan 0.000 0.647 274 F N 0.571 120.590 119.950 0.115 0.000 2.234 274 F HA 0.021 4.632 4.527 0.140 0.000 0.299 274 F C 3.089 178.939 175.800 0.084 0.000 1.087 274 F CA 2.241 60.318 58.000 0.128 0.000 1.340 274 F CB -0.463 38.605 39.000 0.113 0.000 1.031 274 F HN 0.546 nan 8.300 nan 0.000 0.500 275 T N -0.261 114.431 114.554 0.230 0.000 2.708 275 T HA -0.177 4.257 4.350 0.140 0.000 0.266 275 T C 2.312 177.051 174.700 0.065 0.000 1.037 275 T CA 1.416 63.592 62.100 0.125 0.000 1.146 275 T CB -0.636 68.290 68.868 0.096 0.000 0.865 275 T HN 0.275 nan 8.240 nan 0.000 0.435 276 A N 1.896 124.755 122.820 0.065 0.000 1.930 276 A HA -0.106 4.297 4.320 0.140 0.000 0.217 276 A C 2.258 179.807 177.584 -0.059 0.000 1.175 276 A CA 1.466 53.504 52.037 0.001 0.000 0.627 276 A CB -0.773 18.248 19.000 0.036 0.000 0.815 276 A HN 0.540 nan 8.150 nan 0.000 0.443 277 N N -0.322 118.422 118.700 0.073 0.000 2.069 277 N HA -0.157 4.667 4.740 0.140 0.000 0.191 277 N C 1.601 177.102 175.510 -0.014 0.000 1.031 277 N CA 2.104 55.196 53.050 0.069 0.000 0.852 277 N CB -0.173 38.479 38.487 0.275 0.000 1.018 277 N HN 0.428 nan 8.380 nan 0.000 0.423 278 T N -0.151 114.399 114.554 -0.007 0.000 2.746 278 T HA -0.085 4.349 4.350 0.140 0.000 0.267 278 T C 1.859 176.335 174.700 -0.375 0.000 1.039 278 T CA 1.612 63.602 62.100 -0.184 0.000 1.142 278 T CB -0.596 68.193 68.868 -0.131 0.000 0.866 278 T HN 0.312 nan 8.240 nan 0.000 0.444 279 T N 2.235 116.669 114.554 -0.201 0.000 2.684 279 T HA -0.052 4.382 4.350 0.140 0.000 0.267 279 T C 1.885 176.545 174.700 -0.066 0.000 1.036 279 T CA 0.941 62.966 62.100 -0.126 0.000 1.148 279 T CB -0.480 68.345 68.868 -0.072 0.000 0.863 279 T HN 0.108 nan 8.240 nan 0.000 0.436 280 L N 1.105 122.260 121.223 -0.113 0.000 2.046 280 L HA -0.015 4.409 4.340 0.140 0.000 0.208 280 L C 2.639 179.527 176.870 0.031 0.000 1.077 280 L CA 1.895 56.689 54.840 -0.077 0.000 0.747 280 L CB -1.052 40.861 42.059 -0.244 0.000 0.896 280 L HN 0.215 nan 8.230 nan 0.000 0.432 281 S N -1.576 114.115 115.700 -0.015 0.000 2.370 281 S HA -0.247 4.307 4.470 0.140 0.000 0.226 281 S C 2.081 176.776 174.600 0.159 0.000 1.033 281 S CA 1.372 59.598 58.200 0.043 0.000 1.011 281 S CB -0.422 62.787 63.200 0.015 0.000 0.852 281 S HN 0.670 nan 8.310 nan 0.000 0.457 282 H N -0.727 118.370 119.070 0.043 0.000 2.357 282 H HA 0.010 4.650 4.556 0.140 0.000 0.301 282 H C 1.779 177.134 175.328 0.044 0.000 1.082 282 H CA 1.538 57.604 56.048 0.030 0.000 1.342 282 H CB -1.089 28.694 29.762 0.035 0.000 1.389 282 H HN 0.653 nan 8.280 nan 0.000 0.511 283 Y N 0.581 120.945 120.300 0.108 0.000 2.181 283 Y HA -0.237 4.396 4.550 0.140 0.000 0.288 283 Y C 2.485 178.419 175.900 0.056 0.000 1.146 283 Y CA 1.311 59.448 58.100 0.062 0.000 1.164 283 Y CB -0.578 37.903 38.460 0.034 0.000 0.982 283 Y HN 0.136 nan 8.280 nan 0.000 0.515 284 C N 0.284 119.685 119.300 0.168 0.000 2.425 284 C HA -0.152 4.392 4.460 0.140 0.000 0.277 284 C C 2.753 177.757 174.990 0.023 0.000 1.280 284 C CA 1.471 60.555 59.018 0.109 0.000 1.744 284 C CB -1.223 26.604 27.740 0.145 0.000 1.989 284 C HN 0.585 nan 8.230 nan 0.000 0.491 285 R N 1.851 122.321 120.500 -0.049 0.000 2.073 285 R HA -0.091 4.333 4.340 0.140 0.000 0.234 285 R C 1.519 177.755 176.300 -0.106 0.000 1.134 285 R CA 2.014 58.022 56.100 -0.153 0.000 0.952 285 R CB -0.952 29.268 30.300 -0.134 0.000 0.850 285 R HN 0.420 nan 8.270 nan 0.000 0.433 286 D N -0.172 120.153 120.400 -0.124 0.000 2.310 286 D HA -0.067 4.657 4.640 0.140 0.000 0.212 286 D C 0.418 176.605 176.300 -0.189 0.000 0.965 286 D CA 0.871 54.782 54.000 -0.148 0.000 0.879 286 D CB -0.021 40.684 40.800 -0.158 0.000 0.921 286 D HN 0.361 nan 8.370 nan 0.000 0.510 287 N N -0.720 117.835 118.700 -0.241 0.000 2.177 287 N HA 0.116 4.940 4.740 0.140 0.000 0.218 287 N C 0.905 176.388 175.510 -0.045 0.000 1.182 287 N CA 0.361 53.283 53.050 -0.213 0.000 0.882 287 N CB 1.816 40.020 38.487 -0.471 0.000 1.052 287 N HN 0.073 nan 8.380 nan 0.000 0.519 288 G N 1.579 110.416 108.800 0.063 0.000 2.179 288 G HA2 -0.273 3.771 3.960 0.140 0.000 0.257 288 G HA3 -0.273 3.771 3.960 0.140 0.000 0.257 288 G C -0.105 174.828 174.900 0.055 0.000 1.010 288 G CA 0.136 45.322 45.100 0.142 0.000 0.736 288 G HN 0.252 nan 8.290 nan 0.000 0.513 289 L N 0.033 121.346 121.223 0.150 0.000 2.307 289 L HA 0.565 4.989 4.340 0.140 0.000 0.282 289 L C 1.120 178.053 176.870 0.106 0.000 1.051 289 L CA -0.983 53.908 54.840 0.084 0.000 0.804 289 L CB 1.217 43.350 42.059 0.125 0.000 1.197 289 L HN 0.062 nan 8.230 nan 0.000 0.431 290 L N 3.549 124.740 121.223 -0.053 0.000 2.436 290 L HA 0.310 4.734 4.340 0.140 0.000 0.265 290 L C -0.474 176.352 176.870 -0.074 0.000 1.168 290 L CA -0.399 54.404 54.840 -0.062 0.000 0.815 290 L CB 1.159 43.109 42.059 -0.181 0.000 1.109 290 L HN 0.382 nan 8.230 nan 0.000 0.462 291 L N 2.117 123.271 121.223 -0.115 0.000 2.372 291 L HA 0.360 4.784 4.340 0.140 0.000 0.274 291 L C -0.704 176.007 176.870 -0.265 0.000 0.988 291 L CA -0.233 54.530 54.840 -0.128 0.000 0.833 291 L CB 1.218 43.255 42.059 -0.037 0.000 1.236 291 L HN 0.464 nan 8.230 nan 0.000 0.410 292 H N 5.464 124.281 119.070 -0.422 0.000 2.517 292 H HA 0.603 5.243 4.556 0.140 0.000 0.317 292 H C -0.937 174.274 175.328 -0.195 0.000 1.080 292 H CA -0.546 55.205 56.048 -0.494 0.000 1.301 292 H CB 0.803 30.014 29.762 -0.918 0.000 1.425 292 H HN 0.507 nan 8.280 nan 0.000 0.471 293 I N 5.650 125.901 120.570 -0.531 0.000 2.354 293 I HA 0.132 4.386 4.170 0.140 0.000 0.292 293 I C 0.052 176.012 176.117 -0.262 0.000 0.989 293 I CA -0.442 60.677 61.300 -0.302 0.000 1.188 293 I CB 1.009 38.799 38.000 -0.350 0.000 1.342 293 I HN 0.722 nan 8.210 nan 0.000 0.457 294 H N 7.336 126.331 119.070 -0.126 0.000 2.458 294 H HA 0.335 4.975 4.556 0.139 0.000 0.330 294 H C 0.241 175.568 175.328 -0.001 0.000 1.111 294 H CA -0.514 55.445 56.048 -0.150 0.000 1.245 294 H CB 1.533 31.216 29.762 -0.131 0.000 1.456 294 H HN 0.576 nan 8.280 nan 0.000 0.488 295 R N 3.057 123.447 120.500 -0.184 0.000 2.721 295 R HA 0.432 4.856 4.340 0.140 0.000 0.296 295 R C 0.038 176.413 176.300 0.124 0.000 1.174 295 R CA -0.518 55.625 56.100 0.071 0.000 1.129 295 R CB -0.066 30.195 30.300 -0.065 0.000 1.316 295 R HN 0.342 nan 8.270 nan 0.000 0.571 296 A N 1.559 124.544 122.820 0.275 0.000 2.565 296 A HA 0.097 4.501 4.320 0.140 0.000 0.237 296 A C 0.961 178.581 177.584 0.059 0.000 1.053 296 A CA 0.739 52.899 52.037 0.206 0.000 0.755 296 A CB -0.091 18.983 19.000 0.122 0.000 0.980 296 A HN 0.884 nan 8.150 nan 0.000 0.506 297 M N 0.626 120.240 119.600 0.023 0.000 3.007 297 M HA -0.303 4.261 4.480 0.140 0.000 0.210 297 M C 0.979 177.237 176.300 -0.069 0.000 0.585 297 M CA 1.948 57.216 55.300 -0.053 0.000 0.804 297 M CB -2.156 30.398 32.600 -0.076 0.000 2.870 297 M HN 1.270 nan 8.290 nan 0.000 0.297 298 H N -0.502 118.521 119.070 -0.078 0.000 2.353 298 H HA 0.159 4.799 4.556 0.140 0.000 0.298 298 H C 1.764 177.058 175.328 -0.056 0.000 1.103 298 H CA 2.164 58.178 56.048 -0.058 0.000 1.293 298 H CB -0.671 29.070 29.762 -0.035 0.000 1.372 298 H HN 0.516 nan 8.280 nan 0.000 0.501 299 A N 1.118 123.463 122.820 -0.792 0.000 2.125 299 A HA -0.038 4.366 4.320 0.140 0.000 0.219 299 A C 2.469 179.923 177.584 -0.216 0.000 1.156 299 A CA 1.219 52.954 52.037 -0.503 0.000 0.671 299 A CB -0.747 17.939 19.000 -0.523 0.000 0.794 299 A HN 0.380 nan 8.150 nan 0.000 0.459 300 V N -0.495 119.318 119.914 -0.170 0.000 2.515 300 V HA -0.193 4.011 4.120 0.140 0.000 0.250 300 V C 2.145 178.201 176.094 -0.063 0.000 1.058 300 V CA 1.948 64.191 62.300 -0.096 0.000 1.064 300 V CB -0.447 31.326 31.823 -0.083 0.000 0.675 300 V HN 0.615 nan 8.190 nan 0.000 0.461 301 I N 0.402 120.932 120.570 -0.066 0.000 3.300 301 I HA 0.024 4.277 4.170 0.140 0.000 0.279 301 I C 1.621 177.729 176.117 -0.016 0.000 1.172 301 I CA 0.814 62.088 61.300 -0.044 0.000 1.431 301 I CB -0.016 37.942 38.000 -0.070 0.000 1.240 301 I HN 0.421 nan 8.210 nan 0.000 0.453 302 D N 0.243 120.637 120.400 -0.011 0.000 2.363 302 D HA -0.043 4.681 4.640 0.140 0.000 0.214 302 D C 1.758 178.052 176.300 -0.010 0.000 1.093 302 D CA -0.006 53.995 54.000 0.003 0.000 0.837 302 D CB -0.073 40.754 40.800 0.045 0.000 0.948 302 D HN 0.104 nan 8.370 nan 0.000 0.507 303 R N -0.190 120.300 120.500 -0.017 0.000 2.057 303 R HA 0.028 4.452 4.340 0.140 0.000 0.224 303 R C 0.263 176.585 176.300 0.037 0.000 1.136 303 R CA 0.588 56.684 56.100 -0.007 0.000 0.968 303 R CB 0.138 30.413 30.300 -0.042 0.000 0.863 303 R HN 0.067 nan 8.270 nan 0.000 0.433 304 Q N 1.395 121.226 119.800 0.053 0.000 2.304 304 Q HA -0.026 4.398 4.340 0.140 0.000 0.260 304 Q C 0.232 176.295 176.000 0.106 0.000 0.965 304 Q CA 0.212 56.060 55.803 0.076 0.000 0.898 304 Q CB 1.518 30.306 28.738 0.083 0.000 1.196 304 Q HN 0.187 nan 8.270 nan 0.000 0.402 305 K N 3.400 123.862 120.400 0.103 0.000 2.209 305 K HA -0.155 4.248 4.320 0.140 0.000 0.204 305 K C 0.911 177.581 176.600 0.116 0.000 1.048 305 K CA 1.367 57.725 56.287 0.118 0.000 0.940 305 K CB 0.294 32.854 32.500 0.101 0.000 0.729 305 K HN 0.625 nan 8.250 nan 0.000 0.451 306 N N -0.666 118.105 118.700 0.118 0.000 2.395 306 N HA -0.121 4.703 4.740 0.140 0.000 0.175 306 N C -0.054 175.574 175.510 0.196 0.000 1.029 306 N CA 0.632 53.760 53.050 0.129 0.000 0.897 306 N CB -0.067 38.487 38.487 0.111 0.000 0.991 306 N HN 0.227 nan 8.380 nan 0.000 0.441 307 H N -1.286 117.849 119.070 0.108 0.000 2.954 307 H HA 0.568 5.208 4.556 0.140 0.000 0.361 307 H C 0.097 175.530 175.328 0.174 0.000 1.122 307 H CA 0.376 56.521 56.048 0.162 0.000 1.217 307 H CB 1.621 31.464 29.762 0.134 0.000 1.776 307 H HN 0.366 nan 8.280 nan 0.000 0.533 308 G N 2.406 111.248 108.800 0.069 0.000 2.255 308 G HA2 -0.008 4.036 3.960 0.140 0.000 0.216 308 G HA3 -0.008 4.036 3.960 0.140 0.000 0.216 308 G C -1.489 173.450 174.900 0.064 0.000 1.307 308 G CA -0.389 44.749 45.100 0.063 0.000 1.162 308 G HN 0.638 nan 8.290 nan 0.000 0.494 309 M N 0.805 120.403 119.600 -0.003 0.000 2.326 309 M HA 0.375 4.939 4.480 0.140 0.000 0.292 309 M C -0.325 176.001 176.300 0.044 0.000 1.081 309 M CA -0.811 54.483 55.300 -0.009 0.000 0.919 309 M CB 2.363 34.868 32.600 -0.158 0.000 1.634 309 M HN 0.757 nan 8.290 nan 0.000 0.451 310 H N 1.981 121.059 119.070 0.013 0.000 2.790 310 H HA 0.056 4.696 4.556 0.140 0.000 0.358 310 H C 0.206 175.568 175.328 0.056 0.000 1.103 310 H CA 0.738 56.824 56.048 0.063 0.000 1.426 310 H CB 0.860 30.661 29.762 0.065 0.000 1.424 310 H HN 0.784 nan 8.280 nan 0.000 0.599 311 F N 5.062 124.718 119.950 -0.489 0.000 2.192 311 F HA -0.233 4.378 4.527 0.140 0.000 0.301 311 F C 2.613 178.313 175.800 -0.167 0.000 1.079 311 F CA 1.827 59.638 58.000 -0.315 0.000 1.303 311 F CB -0.143 38.551 39.000 -0.510 0.000 1.024 311 F HN 0.690 nan 8.300 nan 0.000 0.494 312 R N -0.336 120.146 120.500 -0.029 0.000 2.127 312 R HA -0.123 4.301 4.340 0.140 0.000 0.238 312 R C 1.788 178.030 176.300 -0.097 0.000 1.134 312 R CA 1.885 57.939 56.100 -0.076 0.000 0.975 312 R CB -1.389 29.067 30.300 0.261 0.000 0.865 312 R HN 0.301 nan 8.270 nan 0.000 0.447 313 V N 1.818 121.718 119.914 -0.023 0.000 2.379 313 V HA -0.154 4.050 4.120 0.140 0.000 0.245 313 V C 2.428 178.553 176.094 0.053 0.000 1.044 313 V CA 1.483 63.804 62.300 0.036 0.000 1.036 313 V CB -0.341 31.506 31.823 0.041 0.000 0.664 313 V HN 0.291 nan 8.190 nan 0.000 0.453 314 L N 0.034 121.209 121.223 -0.079 0.000 2.201 314 L HA -0.092 4.332 4.340 0.140 0.000 0.212 314 L C 2.640 179.453 176.870 -0.096 0.000 1.105 314 L CA 1.280 56.147 54.840 0.045 0.000 0.775 314 L CB -0.743 41.332 42.059 0.027 0.000 0.913 314 L HN 0.357 nan 8.230 nan 0.000 0.440 315 A N 0.172 122.658 122.820 -0.557 0.000 1.897 315 A HA -0.151 4.253 4.320 0.140 0.000 0.215 315 A C 2.354 179.846 177.584 -0.154 0.000 1.181 315 A CA 1.198 52.946 52.037 -0.482 0.000 0.620 315 A CB -0.215 18.384 19.000 -0.669 0.000 0.821 315 A HN 0.249 nan 8.150 nan 0.000 0.443 316 K N -0.193 120.183 120.400 -0.040 0.000 2.057 316 K HA -0.075 4.329 4.320 0.140 0.000 0.207 316 K C 2.316 178.935 176.600 0.030 0.000 1.049 316 K CA 1.103 57.466 56.287 0.127 0.000 0.931 316 K CB -0.327 32.278 32.500 0.174 0.000 0.714 316 K HN 0.429 nan 8.250 nan 0.000 0.440 317 A N 1.954 124.760 122.820 -0.023 0.000 1.908 317 A HA -0.164 4.240 4.320 0.140 0.000 0.218 317 A C 2.055 179.614 177.584 -0.041 0.000 1.181 317 A CA 1.108 53.039 52.037 -0.176 0.000 0.627 317 A CB -0.578 18.303 19.000 -0.199 0.000 0.818 317 A HN 0.251 nan 8.150 nan 0.000 0.445 318 L N -0.368 120.908 121.223 0.090 0.000 2.093 318 L HA -0.114 4.310 4.340 0.140 0.000 0.208 318 L C 2.445 179.243 176.870 -0.120 0.000 1.085 318 L CA 2.284 57.108 54.840 -0.027 0.000 0.755 318 L CB -0.832 41.014 42.059 -0.356 0.000 0.904 318 L HN 0.544 nan 8.230 nan 0.000 0.435 319 R N -0.467 119.936 120.500 -0.161 0.000 2.120 319 R HA -0.151 4.273 4.340 0.140 0.000 0.234 319 R C 2.344 178.542 176.300 -0.171 0.000 1.123 319 R CA 1.222 57.179 56.100 -0.237 0.000 0.975 319 R CB -0.028 29.991 30.300 -0.470 0.000 0.866 319 R HN 0.412 nan 8.270 nan 0.000 0.446 320 L N -0.863 120.255 121.223 -0.174 0.000 2.049 320 L HA -0.080 4.343 4.340 0.140 0.000 0.203 320 L C 2.582 179.389 176.870 -0.105 0.000 1.074 320 L CA 1.232 55.881 54.840 -0.317 0.000 0.749 320 L CB -0.584 40.928 42.059 -0.910 0.000 0.907 320 L HN 0.216 nan 8.230 nan 0.000 0.439 321 S N -0.754 114.915 115.700 -0.052 0.000 2.359 321 S HA 0.000 4.554 4.470 0.140 0.000 0.224 321 S C 0.843 175.494 174.600 0.084 0.000 1.035 321 S CA 1.149 59.416 58.200 0.113 0.000 1.018 321 S CB -0.289 63.050 63.200 0.233 0.000 0.876 321 S HN 0.617 nan 8.310 nan 0.000 0.448 322 G N -1.687 107.123 108.800 0.018 0.000 2.931 322 G HA2 0.438 4.482 3.960 0.140 0.000 0.675 322 G HA3 0.438 4.482 3.960 0.140 0.000 0.675 322 G C -0.326 174.541 174.900 -0.054 0.000 1.339 322 G CA -0.464 44.630 45.100 -0.010 0.000 0.866 322 G HN 1.117 nan 8.290 nan 0.000 0.616 323 G N 0.346 109.094 108.800 -0.086 0.000 2.556 323 G HA2 0.604 4.648 3.960 0.140 0.000 0.294 323 G HA3 0.604 4.648 3.960 0.140 0.000 0.294 323 G C -0.246 174.595 174.900 -0.098 0.000 1.516 323 G CA 0.317 45.349 45.100 -0.114 0.000 0.824 323 G HN 0.408 nan 8.290 nan 0.000 0.535 324 D N -0.556 119.788 120.400 -0.094 0.000 2.338 324 D HA 0.117 4.841 4.640 0.140 0.000 0.208 324 D C 0.381 176.734 176.300 0.087 0.000 0.997 324 D CA 0.945 54.929 54.000 -0.027 0.000 0.880 324 D CB 0.446 41.223 40.800 -0.040 0.000 0.980 324 D HN 0.551 nan 8.370 nan 0.000 0.509 325 H N -0.673 118.273 119.070 -0.207 0.000 2.747 325 H HA 0.637 5.277 4.556 0.140 0.000 0.371 325 H C -0.803 174.315 175.328 -0.351 0.000 1.161 325 H CA -0.828 55.059 56.048 -0.267 0.000 1.167 325 H CB 3.189 32.757 29.762 -0.323 0.000 1.732 325 H HN -0.152 nan 8.280 nan 0.000 0.544 326 I N 1.570 122.031 120.570 -0.182 0.000 2.680 326 I HA 0.117 4.371 4.170 0.140 0.000 0.291 326 I C -0.791 175.243 176.117 -0.139 0.000 1.244 326 I CA -0.516 60.672 61.300 -0.187 0.000 1.042 326 I CB 1.751 39.677 38.000 -0.123 0.000 1.277 326 I HN 0.688 nan 8.210 nan 0.000 0.423 327 H N 5.109 124.020 119.070 -0.266 0.000 2.848 327 H HA 0.135 4.775 4.556 0.140 0.000 0.341 327 H C 0.426 175.625 175.328 -0.214 0.000 1.060 327 H CA 0.795 56.688 56.048 -0.259 0.000 1.444 327 H CB 1.085 30.614 29.762 -0.387 0.000 1.446 327 H HN 0.632 nan 8.280 nan 0.000 0.583 328 S N 1.739 117.393 115.700 -0.076 0.000 2.937 328 S HA 0.343 4.897 4.470 0.140 0.000 0.252 328 S C 0.788 175.443 174.600 0.092 0.000 1.022 328 S CA -0.002 58.246 58.200 0.081 0.000 1.079 328 S CB 0.792 64.252 63.200 0.433 0.000 1.035 328 S HN 1.094 nan 8.310 nan 0.000 0.594 329 G N 0.894 109.662 108.800 -0.053 0.000 2.757 329 G HA2 -0.145 3.898 3.960 0.140 0.000 0.638 329 G HA3 -0.145 3.898 3.960 0.140 0.000 0.638 329 G C 0.232 175.160 174.900 0.047 0.000 1.344 329 G CA -0.077 45.025 45.100 0.003 0.000 0.855 329 G HN 0.567 nan 8.290 nan 0.000 0.537 330 T N -1.298 113.280 114.554 0.039 0.000 2.990 330 T HA 0.364 4.798 4.350 0.140 0.000 0.249 330 T C 2.088 176.848 174.700 0.101 0.000 1.039 330 T CA 1.898 64.017 62.100 0.032 0.000 1.036 330 T CB -0.302 68.519 68.868 -0.080 0.000 0.994 330 T HN 2.024 nan 8.240 nan 0.000 0.489 331 V N 0.109 120.064 119.914 0.068 0.000 0.524 331 V HA -0.311 3.893 4.120 0.140 0.000 0.092 331 V C 1.239 177.341 176.094 0.012 0.000 2.204 331 V CA 2.068 64.381 62.300 0.022 0.000 3.556 331 V CB -1.642 30.157 31.823 -0.040 0.000 0.846 331 V HN 0.442 nan 8.190 nan 0.000 0.884 339 R N 2.525 123.005 120.500 -0.034 0.000 2.115 339 R HA -0.221 4.203 4.340 0.140 0.000 0.239 339 R C 0.775 177.003 176.300 -0.120 0.000 1.133 339 R CA 2.633 58.678 56.100 -0.092 0.000 0.935 339 R CB -0.031 30.219 30.300 -0.083 0.000 0.853 339 R HN 0.427 nan 8.270 nan 0.000 0.433 340 D N 0.383 120.736 120.400 -0.079 0.000 2.123 340 D HA -0.173 4.551 4.640 0.140 0.000 0.196 340 D C 1.961 178.213 176.300 -0.080 0.000 0.992 340 D CA 1.125 55.078 54.000 -0.080 0.000 0.833 340 D CB -0.200 40.571 40.800 -0.049 0.000 0.954 340 D HN 0.276 nan 8.370 nan 0.000 0.455 341 I N 1.146 121.698 120.570 -0.030 0.000 2.226 341 I HA -0.196 4.058 4.170 0.140 0.000 0.245 341 I C 2.263 178.322 176.117 -0.097 0.000 1.100 341 I CA 1.155 62.479 61.300 0.039 0.000 1.374 341 I CB -1.415 36.694 38.000 0.181 0.000 1.057 341 I HN 0.011 nan 8.210 nan 0.000 0.413 342 T N 1.761 116.151 114.554 -0.272 0.000 2.708 342 T HA -0.114 4.320 4.350 0.140 0.000 0.266 342 T C 2.160 176.362 174.700 -0.830 0.000 1.037 342 T CA 1.119 62.719 62.100 -0.835 0.000 1.146 342 T CB -0.445 68.159 68.868 -0.439 0.000 0.865 342 T HN 0.227 nan 8.240 nan 0.000 0.435 343 L N 0.762 121.717 121.223 -0.446 0.000 2.127 343 L HA -0.046 4.378 4.340 0.140 0.000 0.211 343 L C 2.943 179.682 176.870 -0.218 0.000 1.089 343 L CA 1.213 55.857 54.840 -0.326 0.000 0.757 343 L CB -0.955 40.961 42.059 -0.239 0.000 0.899 343 L HN 0.374 nan 8.230 nan 0.000 0.434 344 G N 0.936 109.631 108.800 -0.176 0.000 2.421 344 G HA2 -0.315 3.729 3.960 0.140 0.000 0.216 344 G HA3 -0.315 3.729 3.960 0.140 0.000 0.216 344 G C 1.297 176.235 174.900 0.063 0.000 1.171 344 G CA 0.954 46.032 45.100 -0.036 0.000 0.775 344 G HN 0.494 nan 8.290 nan 0.000 0.543 345 F N 0.539 120.560 119.950 0.118 0.000 2.558 345 F HA 0.280 4.891 4.527 0.140 0.000 0.298 345 F C 2.086 177.959 175.800 0.121 0.000 1.119 345 F CA -0.097 57.988 58.000 0.142 0.000 1.451 345 F CB -0.728 38.398 39.000 0.209 0.000 1.091 345 F HN -0.012 nan 8.300 nan 0.000 0.563 346 V N 1.179 121.120 119.914 0.046 0.000 2.358 346 V HA -0.222 3.982 4.120 0.140 0.000 0.246 346 V C 2.096 178.246 176.094 0.093 0.000 1.047 346 V CA 2.229 64.592 62.300 0.106 0.000 1.035 346 V CB -0.625 31.188 31.823 -0.017 0.000 0.658 346 V HN 0.224 nan 8.190 nan 0.000 0.452 347 D N 0.093 120.528 120.400 0.058 0.000 2.144 347 D HA -0.116 4.608 4.640 0.140 0.000 0.199 347 D C 2.086 178.450 176.300 0.107 0.000 0.984 347 D CA 1.152 55.192 54.000 0.067 0.000 0.834 347 D CB -0.218 40.614 40.800 0.053 0.000 0.955 347 D HN 0.333 nan 8.370 nan 0.000 0.465 348 L N 0.006 121.327 121.223 0.164 0.000 2.191 348 L HA -0.101 4.323 4.340 0.140 0.000 0.212 348 L C 2.343 179.259 176.870 0.076 0.000 1.103 348 L CA 0.486 55.468 54.840 0.237 0.000 0.769 348 L CB -0.143 42.092 42.059 0.294 0.000 0.908 348 L HN 0.054 nan 8.230 nan 0.000 0.438 349 L N -1.119 120.119 121.223 0.026 0.000 2.209 349 L HA -0.044 4.380 4.340 0.140 0.000 0.207 349 L C 2.647 179.405 176.870 -0.186 0.000 1.094 349 L CA 0.824 55.596 54.840 -0.113 0.000 0.790 349 L CB -0.149 41.921 42.059 0.019 0.000 0.932 349 L HN 0.167 nan 8.230 nan 0.000 0.447 350 R N -0.905 119.546 120.500 -0.082 0.000 2.146 350 R HA 0.080 4.504 4.340 0.140 0.000 0.206 350 R C 0.015 176.278 176.300 -0.062 0.000 1.049 350 R CA 0.067 56.126 56.100 -0.068 0.000 1.029 350 R CB 0.100 30.400 30.300 0.000 0.000 0.949 350 R HN 0.223 nan 8.270 nan 0.000 0.471 351 D N 0.537 120.931 120.400 -0.011 0.000 2.383 351 D HA -0.011 4.712 4.640 0.140 0.000 0.248 351 D C 0.275 176.647 176.300 0.120 0.000 1.170 351 D CA 0.055 54.095 54.000 0.067 0.000 0.977 351 D CB 0.937 41.811 40.800 0.123 0.000 1.120 351 D HN -0.067 nan 8.370 nan 0.000 0.481 352 D N -1.504 119.019 120.400 0.206 0.000 2.327 352 D HA -0.048 4.676 4.640 0.140 0.000 0.205 352 D C -0.744 175.841 176.300 0.475 0.000 0.989 352 D CA 0.293 54.482 54.000 0.314 0.000 0.873 352 D CB 0.268 41.197 40.800 0.215 0.000 0.955 352 D HN 0.337 nan 8.370 nan 0.000 0.515 353 Y N -0.536 119.904 120.300 0.233 0.000 2.399 353 Y HA 0.410 5.044 4.550 0.140 0.000 0.327 353 Y C -1.692 174.298 175.900 0.151 0.000 1.111 353 Y CA -0.723 57.481 58.100 0.173 0.000 1.047 353 Y CB 1.723 40.244 38.460 0.101 0.000 1.259 353 Y HN -0.297 nan 8.280 nan 0.000 0.434 354 T N 5.446 119.794 114.554 -0.343 0.000 2.890 354 T HA 0.232 4.666 4.350 0.140 0.000 0.295 354 T C -0.964 173.479 174.700 -0.428 0.000 0.993 354 T CA -0.655 61.310 62.100 -0.225 0.000 0.979 354 T CB 1.360 70.231 68.868 0.004 0.000 0.967 354 T HN 0.653 nan 8.240 nan 0.000 0.441 355 E N 2.305 122.318 120.200 -0.311 0.000 2.373 355 E HA 0.220 4.654 4.350 0.140 0.000 0.263 355 E C 0.275 176.822 176.600 -0.090 0.000 1.073 355 E CA -0.572 55.708 56.400 -0.199 0.000 0.894 355 E CB 0.663 30.355 29.700 -0.014 0.000 1.008 355 E HN 0.428 nan 8.360 nan 0.000 0.420 356 K N 2.330 122.697 120.400 -0.055 0.000 2.524 356 K HA -0.079 4.325 4.320 0.140 0.000 0.279 356 K C -1.020 175.548 176.600 -0.053 0.000 0.993 356 K CA 0.569 56.833 56.287 -0.038 0.000 1.030 356 K CB 0.307 32.791 32.500 -0.025 0.000 0.891 356 K HN 0.417 nan 8.250 nan 0.000 0.488 357 D N 3.616 123.969 120.400 -0.078 0.000 2.362 357 D HA 0.145 4.868 4.640 0.140 0.000 0.232 357 D C 0.285 176.502 176.300 -0.139 0.000 1.329 357 D CA -0.474 53.476 54.000 -0.084 0.000 0.944 357 D CB 0.587 41.356 40.800 -0.052 0.000 1.471 357 D HN 0.493 nan 8.370 nan 0.000 0.533 358 R N 0.817 121.204 120.500 -0.188 0.000 2.152 358 R HA -0.077 4.347 4.340 0.140 0.000 0.232 358 R C 1.802 177.988 176.300 -0.190 0.000 1.117 358 R CA 1.268 57.200 56.100 -0.281 0.000 0.981 358 R CB -0.697 29.438 30.300 -0.274 0.000 0.870 358 R HN 0.506 nan 8.270 nan 0.000 0.451 359 S N 0.246 115.876 115.700 -0.117 0.000 2.507 359 S HA -0.039 4.515 4.470 0.140 0.000 0.235 359 S C 1.434 175.994 174.600 -0.066 0.000 0.988 359 S CA 0.637 58.790 58.200 -0.079 0.000 0.944 359 S CB -0.012 63.154 63.200 -0.057 0.000 0.762 359 S HN 0.285 nan 8.310 nan 0.000 0.526 360 R N 0.048 120.505 120.500 -0.073 0.000 2.596 360 R HA 0.328 4.752 4.340 0.140 0.000 0.369 360 R C 1.133 177.416 176.300 -0.028 0.000 1.042 360 R CA 0.258 56.331 56.100 -0.045 0.000 1.120 360 R CB 0.470 30.747 30.300 -0.039 0.000 1.353 360 R HN 0.479 nan 8.270 nan 0.000 0.564 361 G N 1.801 110.556 108.800 -0.075 0.000 2.155 361 G HA2 -0.280 3.764 3.960 0.140 0.000 0.257 361 G HA3 -0.280 3.764 3.960 0.140 0.000 0.257 361 G C 0.192 175.127 174.900 0.058 0.000 0.983 361 G CA -0.008 45.074 45.100 -0.030 0.000 0.676 361 G HN 0.306 nan 8.290 nan 0.000 0.528 362 I N 0.990 121.546 120.570 -0.024 0.000 2.269 362 I HA 0.288 4.541 4.170 0.140 0.000 0.293 362 I C 1.265 177.359 176.117 -0.038 0.000 1.106 362 I CA -0.850 60.480 61.300 0.049 0.000 1.248 362 I CB 0.278 38.294 38.000 0.027 0.000 1.444 362 I HN 0.061 nan 8.210 nan 0.000 0.497 363 Y N 5.060 125.268 120.300 -0.154 0.000 2.457 363 Y HA 0.129 4.763 4.550 0.140 0.000 0.292 363 Y C 0.303 175.865 175.900 -0.564 0.000 1.125 363 Y CA 0.522 58.395 58.100 -0.380 0.000 1.254 363 Y CB -0.100 38.004 38.460 -0.592 0.000 1.012 363 Y HN 0.303 nan 8.280 nan 0.000 0.555 364 F N -1.955 118.111 119.950 0.193 0.000 2.599 364 F HA 0.405 5.016 4.527 0.140 0.000 0.311 364 F C 0.190 175.989 175.800 -0.003 0.000 1.076 364 F CA -1.704 56.357 58.000 0.102 0.000 0.937 364 F CB 1.026 40.083 39.000 0.096 0.000 1.282 364 F HN -0.508 nan 8.300 nan 0.000 0.460 365 T N 1.587 116.231 114.554 0.149 0.000 2.884 365 T HA 0.330 4.763 4.350 0.140 0.000 0.298 365 T C -0.584 174.059 174.700 -0.095 0.000 0.998 365 T CA -0.131 61.934 62.100 -0.059 0.000 1.124 365 T CB 0.826 69.649 68.868 -0.075 0.000 0.931 365 T HN 0.436 nan 8.240 nan 0.000 0.531 366 Q N 2.002 121.667 119.800 -0.225 0.000 2.321 366 Q HA 0.535 4.959 4.340 0.140 0.000 0.270 366 Q C -1.245 174.558 176.000 -0.328 0.000 1.032 366 Q CA -0.400 55.236 55.803 -0.278 0.000 0.784 366 Q CB 1.489 30.090 28.738 -0.227 0.000 1.264 366 Q HN 0.604 nan 8.270 nan 0.000 0.448 367 S N 3.032 118.549 115.700 -0.306 0.000 2.537 367 S HA 0.484 5.038 4.470 0.140 0.000 0.301 367 S C -0.730 173.678 174.600 -0.321 0.000 1.092 367 S CA -0.522 57.634 58.200 -0.074 0.000 1.048 367 S CB 0.632 63.899 63.200 0.113 0.000 1.053 367 S HN 0.818 nan 8.310 nan 0.000 0.501 368 W N 0.706 122.054 121.300 0.081 0.000 2.870 368 W HA 0.232 4.977 4.660 0.141 0.000 0.358 368 W C 0.422 176.965 176.519 0.041 0.000 1.043 368 W CA -0.528 56.842 57.345 0.041 0.000 1.692 368 W CB -0.110 29.367 29.460 0.029 0.000 1.100 368 W HN 0.590 nan 8.180 nan 0.000 0.557 369 V N -0.015 120.025 119.914 0.210 0.000 5.637 369 V HA -0.377 3.827 4.120 0.140 0.000 0.246 369 V C 0.694 176.871 176.094 0.139 0.000 0.678 369 V CA 0.746 63.130 62.300 0.140 0.000 0.578 369 V CB -2.510 29.367 31.823 0.090 0.000 0.235 369 V HN 0.494 nan 8.190 nan 0.000 0.609 370 S N -1.805 113.986 115.700 0.152 0.000 3.382 370 S HA -0.198 4.356 4.470 0.140 0.000 0.293 370 S C 0.635 175.293 174.600 0.097 0.000 1.262 370 S CA 1.314 59.580 58.200 0.110 0.000 0.969 370 S CB -1.763 61.481 63.200 0.073 0.000 1.136 370 S HN 1.474 nan 8.310 nan 0.000 0.635 371 T N 3.687 118.326 114.554 0.142 0.000 2.834 371 T HA 0.352 4.786 4.350 0.140 0.000 0.298 371 T C -1.851 172.844 174.700 -0.009 0.000 0.966 371 T CA -0.633 61.520 62.100 0.089 0.000 1.141 371 T CB 0.486 69.462 68.868 0.181 0.000 0.905 371 T HN 0.068 nan 8.240 nan 0.000 0.535 372 P HA 0.191 nan 4.420 nan 0.000 0.267 372 P C 0.419 177.631 177.300 -0.146 0.000 1.201 372 P CA -0.161 62.903 63.100 -0.060 0.000 0.775 372 P CB 0.376 32.053 31.700 -0.037 0.000 0.854 373 G N 0.415 109.142 108.800 -0.120 0.000 2.504 373 G HA2 0.480 4.523 3.960 0.140 0.000 0.288 373 G HA3 0.480 4.523 3.960 0.140 0.000 0.288 373 G C -0.975 173.850 174.900 -0.125 0.000 1.182 373 G CA -0.438 44.562 45.100 -0.166 0.000 0.894 373 G HN 0.365 nan 8.290 nan 0.000 0.521 374 V N 1.173 121.004 119.914 -0.139 0.000 2.513 374 V HA 0.271 4.475 4.120 0.140 0.000 0.299 374 V C -0.261 175.800 176.094 -0.054 0.000 1.035 374 V CA -0.909 61.335 62.300 -0.093 0.000 0.889 374 V CB 1.597 33.341 31.823 -0.132 0.000 0.988 374 V HN 0.527 nan 8.190 nan 0.000 0.440 375 L N 8.531 129.734 121.223 -0.034 0.000 2.361 375 L HA 0.396 4.820 4.340 0.140 0.000 0.278 375 L C -1.970 174.821 176.870 -0.132 0.000 1.113 375 L CA -1.596 53.194 54.840 -0.083 0.000 0.849 375 L CB 0.735 42.709 42.059 -0.142 0.000 1.155 375 L HN 0.453 nan 8.230 nan 0.000 0.452 376 P HA 0.143 nan 4.420 nan 0.000 0.279 376 P C -1.059 176.066 177.300 -0.291 0.000 1.239 376 P CA -0.310 62.731 63.100 -0.099 0.000 0.789 376 P CB 1.436 33.176 31.700 0.066 0.000 0.933 377 V N 2.934 122.637 119.914 -0.350 0.000 2.357 377 V HA 0.472 4.676 4.120 0.140 0.000 0.284 377 V C 0.574 176.346 176.094 -0.535 0.000 1.018 377 V CA -0.776 61.227 62.300 -0.496 0.000 0.841 377 V CB 0.985 32.438 31.823 -0.617 0.000 0.991 377 V HN 0.693 nan 8.190 nan 0.000 0.437 378 A N 4.061 126.508 122.820 -0.621 0.000 2.289 378 A HA 0.821 5.225 4.320 0.140 0.000 0.298 378 A C 0.113 177.438 177.584 -0.432 0.000 1.208 378 A CA -0.142 51.563 52.037 -0.554 0.000 0.845 378 A CB 1.043 19.570 19.000 -0.790 0.000 1.125 378 A HN 0.854 nan 8.150 nan 0.000 0.517 379 S N 1.143 116.671 115.700 -0.287 0.000 2.570 379 S HA 0.778 5.332 4.470 0.140 0.000 0.270 379 S C -0.516 174.000 174.600 -0.139 0.000 1.149 379 S CA 0.385 58.451 58.200 -0.223 0.000 0.837 379 S CB 1.515 64.671 63.200 -0.073 0.000 1.124 379 S HN 2.599 nan 8.310 nan 0.000 0.465 380 G N 1.036 109.759 108.800 -0.128 0.000 2.730 380 G HA2 0.443 4.487 3.960 0.140 0.000 0.644 380 G HA3 0.443 4.487 3.960 0.140 0.000 0.644 380 G C 0.902 175.736 174.900 -0.111 0.000 1.168 380 G CA 0.329 45.381 45.100 -0.080 0.000 1.240 380 G HN 2.114 nan 8.290 nan 0.000 0.551 381 G N 0.551 109.311 108.800 -0.067 0.000 2.296 381 G HA2 -0.117 3.927 3.960 0.140 0.000 0.282 381 G HA3 -0.117 3.927 3.960 0.140 0.000 0.282 381 G C 0.790 175.632 174.900 -0.096 0.000 1.014 381 G CA 1.225 46.301 45.100 -0.040 0.000 0.812 381 G HN 2.263 nan 8.290 nan 0.000 0.508 382 I N -2.048 118.410 120.570 -0.186 0.000 2.577 382 I HA 0.879 5.133 4.170 0.140 0.000 0.300 382 I C 0.366 176.573 176.117 0.149 0.000 0.990 382 I CA -1.018 60.141 61.300 -0.235 0.000 1.283 382 I CB 1.238 39.011 38.000 -0.378 0.000 1.411 382 I HN 0.356 nan 8.210 nan 0.000 0.515 383 H N 1.287 120.577 119.070 0.367 0.000 2.942 383 H HA 0.424 5.064 4.556 0.139 0.000 0.316 383 H C 0.712 176.066 175.328 0.044 0.000 1.323 383 H CA -0.430 55.604 56.048 -0.024 0.000 1.144 383 H CB 0.618 30.022 29.762 -0.596 0.000 1.866 383 H HN 0.366 nan 8.280 nan 0.000 0.545 384 V N -2.799 117.106 119.914 -0.015 0.000 2.311 384 V HA -0.346 3.858 4.120 0.140 0.000 0.256 384 V C 1.410 177.441 176.094 -0.106 0.000 1.077 384 V CA 2.188 64.388 62.300 -0.167 0.000 1.067 384 V CB -1.378 30.260 31.823 -0.308 0.000 0.659 384 V HN 0.824 nan 8.190 nan 0.000 0.451 385 W N -0.280 121.098 121.300 0.130 0.000 2.525 385 W HA 0.022 4.770 4.660 0.146 0.000 0.259 385 W C 2.578 178.980 176.519 -0.194 0.000 1.253 385 W CA 1.095 58.415 57.345 -0.041 0.000 1.262 385 W CB -0.421 29.057 29.460 0.030 0.000 1.122 385 W HN 0.403 nan 8.180 nan 0.000 0.607 386 H N -1.079 118.033 119.070 0.069 0.000 2.551 386 H HA 0.044 4.684 4.556 0.140 0.000 0.266 386 H C 1.884 177.265 175.328 0.089 0.000 0.964 386 H CA 0.738 56.810 56.048 0.041 0.000 1.180 386 H CB -0.127 29.608 29.762 -0.044 0.000 1.408 386 H HN 0.155 nan 8.280 nan 0.000 0.563 387 M N 1.566 121.279 119.600 0.188 0.000 2.089 387 M HA -0.099 4.465 4.480 0.140 0.000 0.257 387 M C -0.904 175.468 176.300 0.121 0.000 1.071 387 M CA 1.775 57.160 55.300 0.141 0.000 1.096 387 M CB -0.886 31.736 32.600 0.037 0.000 1.330 387 M HN 0.096 nan 8.290 nan 0.000 0.403 388 P HA -0.060 nan 4.420 nan 0.000 0.216 388 P C 1.083 178.443 177.300 0.100 0.000 1.153 388 P CA 2.079 65.236 63.100 0.094 0.000 0.848 388 P CB -0.292 31.465 31.700 0.096 0.000 0.787 389 A N -0.531 122.360 122.820 0.118 0.000 1.877 389 A HA -0.154 4.250 4.320 0.140 0.000 0.216 389 A C 2.213 179.871 177.584 0.124 0.000 1.186 389 A CA 1.451 53.553 52.037 0.109 0.000 0.620 389 A CB -1.668 17.408 19.000 0.127 0.000 0.822 389 A HN 0.098 nan 8.150 nan 0.000 0.443 390 L N -0.760 120.567 121.223 0.172 0.000 2.056 390 L HA -0.150 4.274 4.340 0.140 0.000 0.207 390 L C 2.780 179.795 176.870 0.241 0.000 1.078 390 L CA 1.723 56.711 54.840 0.247 0.000 0.749 390 L CB -0.953 41.226 42.059 0.199 0.000 0.901 390 L HN 0.341 nan 8.230 nan 0.000 0.433 391 T N -1.048 113.600 114.554 0.158 0.000 2.746 391 T HA -0.218 4.216 4.350 0.140 0.000 0.267 391 T C 1.755 176.518 174.700 0.105 0.000 1.039 391 T CA 1.593 63.768 62.100 0.125 0.000 1.142 391 T CB -0.118 68.806 68.868 0.092 0.000 0.866 391 T HN 0.256 nan 8.240 nan 0.000 0.444 392 E N 1.105 121.354 120.200 0.081 0.000 2.051 392 E HA -0.060 4.374 4.350 0.140 0.000 0.192 392 E C 1.991 178.597 176.600 0.010 0.000 0.991 392 E CA 1.196 57.622 56.400 0.044 0.000 0.799 392 E CB -0.476 29.245 29.700 0.036 0.000 0.748 392 E HN 0.529 nan 8.360 nan 0.000 0.449 393 I N -0.743 119.817 120.570 -0.016 0.000 2.233 393 I HA -0.165 4.089 4.170 0.140 0.000 0.243 393 I C 1.672 177.640 176.117 -0.248 0.000 1.093 393 I CA 0.887 62.086 61.300 -0.169 0.000 1.380 393 I CB -0.160 37.669 38.000 -0.285 0.000 1.067 393 I HN 0.097 nan 8.210 nan 0.000 0.413 394 F N 0.492 120.427 119.950 -0.024 0.000 2.387 394 F HA 0.285 4.896 4.527 0.139 0.000 0.294 394 F C 1.606 177.397 175.800 -0.016 0.000 1.093 394 F CA 0.790 58.771 58.000 -0.031 0.000 1.420 394 F CB -0.514 38.462 39.000 -0.040 0.000 1.086 394 F HN 0.158 nan 8.300 nan 0.000 0.531 395 G N 0.490 109.391 108.800 0.169 0.000 2.681 395 G HA2 -0.257 3.787 3.960 0.140 0.000 0.220 395 G HA3 -0.257 3.787 3.960 0.140 0.000 0.220 395 G C 0.122 175.084 174.900 0.103 0.000 1.353 395 G CA -0.068 45.096 45.100 0.105 0.000 0.872 395 G HN 0.097 nan 8.290 nan 0.000 0.557 396 D N 0.513 120.958 120.400 0.076 0.000 2.144 396 D HA 0.018 4.742 4.640 0.140 0.000 0.200 396 D C 0.932 177.262 176.300 0.050 0.000 0.978 396 D CA 1.428 55.466 54.000 0.063 0.000 0.833 396 D CB -0.142 40.696 40.800 0.063 0.000 0.961 396 D HN 0.402 nan 8.370 nan 0.000 0.470 397 D N 0.821 121.253 120.400 0.054 0.000 2.551 397 D HA 0.169 4.893 4.640 0.140 0.000 0.223 397 D C 0.029 176.336 176.300 0.011 0.000 1.144 397 D CA 0.111 54.130 54.000 0.033 0.000 1.025 397 D CB -0.034 40.789 40.800 0.039 0.000 1.085 397 D HN 0.029 nan 8.370 nan 0.000 0.506 398 S N -1.188 114.489 115.700 -0.038 0.000 2.587 398 S HA 0.565 5.119 4.470 0.140 0.000 0.269 398 S C -1.053 173.439 174.600 -0.179 0.000 1.154 398 S CA -0.939 57.176 58.200 -0.142 0.000 0.824 398 S CB 1.641 64.729 63.200 -0.187 0.000 1.118 398 S HN -0.068 nan 8.310 nan 0.000 0.462 399 V N 1.825 121.570 119.914 -0.282 0.000 2.444 399 V HA 0.485 4.689 4.120 0.140 0.000 0.294 399 V C -0.758 175.165 176.094 -0.285 0.000 1.022 399 V CA -0.628 61.544 62.300 -0.213 0.000 0.850 399 V CB 1.200 32.867 31.823 -0.260 0.000 0.992 399 V HN 0.814 nan 8.190 nan 0.000 0.426 400 L N 4.444 125.546 121.223 -0.202 0.000 2.265 400 L HA 0.575 4.999 4.340 0.140 0.000 0.289 400 L C -0.234 176.401 176.870 -0.392 0.000 1.033 400 L CA -0.429 54.204 54.840 -0.345 0.000 0.814 400 L CB 1.377 43.330 42.059 -0.177 0.000 1.203 400 L HN 0.586 nan 8.230 nan 0.000 0.423 401 Q N 2.721 122.201 119.800 -0.534 0.000 2.314 401 Q HA 0.473 4.897 4.340 0.140 0.000 0.259 401 Q C -1.442 174.197 176.000 -0.602 0.000 0.951 401 Q CA -0.042 55.538 55.803 -0.372 0.000 0.909 401 Q CB 1.094 29.719 28.738 -0.189 0.000 1.236 401 Q HN 0.365 nan 8.270 nan 0.000 0.444 402 F N 2.744 122.660 119.950 -0.056 0.000 2.443 402 F HA 0.415 5.031 4.527 0.147 0.000 0.369 402 F C 1.007 176.778 175.800 -0.048 0.000 1.090 402 F CA -0.661 57.296 58.000 -0.072 0.000 1.129 402 F CB 1.141 40.087 39.000 -0.090 0.000 1.367 402 F HN 0.746 nan 8.300 nan 0.000 0.465 403 G N 1.484 110.329 108.800 0.075 0.000 2.662 403 G HA2 -0.024 4.020 3.960 0.140 0.000 0.215 403 G HA3 -0.024 4.020 3.960 0.140 0.000 0.215 403 G C 1.793 176.749 174.900 0.093 0.000 1.310 403 G CA 0.630 45.772 45.100 0.071 0.000 0.849 403 G HN 0.712 nan 8.290 nan 0.000 0.568 404 G N 0.472 109.326 108.800 0.089 0.000 2.470 404 G HA2 0.117 4.161 3.960 0.140 0.000 0.220 404 G HA3 0.117 4.161 3.960 0.140 0.000 0.220 404 G C 1.630 176.603 174.900 0.121 0.000 1.121 404 G CA 1.281 46.458 45.100 0.129 0.000 0.766 404 G HN 0.698 nan 8.290 nan 0.000 0.553 405 G N -0.478 108.320 108.800 -0.003 0.000 2.559 405 G HA2 0.070 4.114 3.960 0.140 0.000 0.216 405 G HA3 0.070 4.114 3.960 0.140 0.000 0.216 405 G C 1.501 176.376 174.900 -0.041 0.000 1.126 405 G CA 1.567 46.515 45.100 -0.253 0.000 0.778 405 G HN 0.403 nan 8.290 nan 0.000 0.543 406 T N 0.338 114.962 114.554 0.117 0.000 3.114 406 T HA 0.127 4.561 4.350 0.140 0.000 0.240 406 T C 2.139 176.948 174.700 0.182 0.000 0.983 406 T CA -0.158 62.014 62.100 0.120 0.000 1.151 406 T CB -0.055 68.849 68.868 0.061 0.000 0.974 406 T HN 0.102 nan 8.240 nan 0.000 0.442 407 L N 1.256 122.574 121.223 0.158 0.000 2.551 407 L HA 0.219 4.643 4.340 0.140 0.000 0.228 407 L C 2.214 179.205 176.870 0.201 0.000 1.153 407 L CA 0.657 55.583 54.840 0.144 0.000 0.851 407 L CB -0.296 41.821 42.059 0.098 0.000 0.959 407 L HN 0.326 nan 8.230 nan 0.000 0.451 408 G N -2.670 106.327 108.800 0.329 0.000 3.159 408 G HA2 -0.040 4.004 3.960 0.140 0.000 0.232 408 G HA3 -0.040 4.004 3.960 0.140 0.000 0.232 408 G C 0.446 175.490 174.900 0.240 0.000 1.116 408 G CA -0.317 44.994 45.100 0.352 0.000 0.767 408 G HN 0.254 nan 8.290 nan 0.000 0.547 409 H N 2.060 121.246 119.070 0.193 0.000 2.848 409 H HA 0.092 4.727 4.556 0.132 0.000 0.341 409 H C -1.014 174.263 175.328 -0.084 0.000 1.060 409 H CA -1.025 55.000 56.048 -0.038 0.000 1.444 409 H CB 2.103 31.880 29.762 0.025 0.000 1.446 409 H HN 0.003 nan 8.280 nan 0.000 0.583 410 P HA -0.167 nan 4.420 nan 0.000 0.218 410 P C 0.863 178.351 177.300 0.313 0.000 1.148 410 P CA 1.237 64.277 63.100 -0.100 0.000 0.822 410 P CB 0.014 31.568 31.700 -0.244 0.000 0.784 411 W N 0.345 121.779 121.300 0.223 0.000 3.139 411 W HA 0.460 5.183 4.660 0.106 0.000 0.260 411 W C 1.231 177.824 176.519 0.123 0.000 1.312 411 W CA 0.725 58.180 57.345 0.184 0.000 1.606 411 W CB -0.811 28.772 29.460 0.204 0.000 1.118 411 W HN 0.097 nan 8.180 nan 0.000 0.675 412 G N 0.193 109.202 108.800 0.348 0.000 2.408 412 G HA2 -0.248 3.796 3.960 0.140 0.000 0.682 412 G HA3 -0.248 3.796 3.960 0.140 0.000 0.682 412 G C 0.532 175.482 174.900 0.084 0.000 1.303 412 G CA -0.291 44.911 45.100 0.170 0.000 0.966 412 G HN -0.094 nan 8.290 nan 0.000 0.560 413 N N -0.038 118.682 118.700 0.033 0.000 2.069 413 N HA -0.067 4.757 4.740 0.140 0.000 0.191 413 N C 2.755 178.214 175.510 -0.085 0.000 1.031 413 N CA 2.695 55.733 53.050 -0.020 0.000 0.852 413 N CB -0.708 37.759 38.487 -0.034 0.000 1.018 413 N HN 1.088 nan 8.380 nan 0.000 0.423 414 A N 1.399 124.161 122.820 -0.097 0.000 1.865 414 A HA -0.065 4.339 4.320 0.140 0.000 0.217 414 A C -0.163 177.332 177.584 -0.148 0.000 1.191 414 A CA 1.510 53.471 52.037 -0.126 0.000 0.623 414 A CB -1.575 17.355 19.000 -0.117 0.000 0.826 414 A HN 0.237 nan 8.150 nan 0.000 0.444 415 P HA -0.032 nan 4.420 nan 0.000 0.221 415 P C 1.621 178.514 177.300 -0.679 0.000 1.150 415 P CA 1.486 64.406 63.100 -0.301 0.000 0.800 415 P CB -0.251 31.380 31.700 -0.116 0.000 0.787 416 G N 0.194 108.623 108.800 -0.619 0.000 2.408 416 G HA2 -0.225 3.819 3.960 0.140 0.000 0.217 416 G HA3 -0.225 3.819 3.960 0.140 0.000 0.217 416 G C 1.597 176.356 174.900 -0.235 0.000 1.150 416 G CA 0.850 45.701 45.100 -0.414 0.000 0.776 416 G HN 0.292 nan 8.290 nan 0.000 0.542 417 A N 0.165 122.869 122.820 -0.193 0.000 1.898 417 A HA 0.137 4.541 4.320 0.140 0.000 0.216 417 A C 2.587 180.070 177.584 -0.168 0.000 1.181 417 A CA 1.647 53.592 52.037 -0.154 0.000 0.620 417 A CB -0.590 18.336 19.000 -0.124 0.000 0.819 417 A HN 0.229 nan 8.150 nan 0.000 0.442 418 V N 0.083 119.892 119.914 -0.175 0.000 2.332 418 V HA -0.280 3.924 4.120 0.140 0.000 0.248 418 V C 3.060 179.050 176.094 -0.174 0.000 1.055 418 V CA 1.987 64.201 62.300 -0.143 0.000 1.038 418 V CB -1.298 30.456 31.823 -0.114 0.000 0.651 418 V HN 0.611 nan 8.190 nan 0.000 0.450 419 A N 0.358 123.039 122.820 -0.232 0.000 1.908 419 A HA -0.293 4.111 4.320 0.140 0.000 0.218 419 A C 2.045 179.480 177.584 -0.249 0.000 1.181 419 A CA 2.450 54.349 52.037 -0.230 0.000 0.627 419 A CB -0.868 18.030 19.000 -0.170 0.000 0.818 419 A HN 0.698 nan 8.150 nan 0.000 0.445 420 N N -1.278 117.252 118.700 -0.283 0.000 2.142 420 N HA -0.155 4.669 4.740 0.140 0.000 0.186 420 N C 1.984 177.346 175.510 -0.248 0.000 1.023 420 N CA 1.276 54.093 53.050 -0.389 0.000 0.852 420 N CB -0.123 38.033 38.487 -0.551 0.000 0.998 420 N HN 0.418 nan 8.380 nan 0.000 0.424 421 R N 1.168 121.568 120.500 -0.167 0.000 2.075 421 R HA 0.003 4.427 4.340 0.140 0.000 0.232 421 R C 1.768 178.029 176.300 -0.065 0.000 1.126 421 R CA 1.064 57.107 56.100 -0.094 0.000 0.963 421 R CB -0.750 29.508 30.300 -0.072 0.000 0.858 421 R HN 0.009 nan 8.270 nan 0.000 0.435 422 V N 0.939 120.804 119.914 -0.082 0.000 2.295 422 V HA -0.205 3.999 4.120 0.140 0.000 0.246 422 V C 2.371 178.417 176.094 -0.080 0.000 1.049 422 V CA 1.968 64.240 62.300 -0.046 0.000 1.024 422 V CB -1.021 30.722 31.823 -0.133 0.000 0.648 422 V HN 0.543 nan 8.190 nan 0.000 0.447 423 A N -0.183 122.540 122.820 -0.163 0.000 1.892 423 A HA -0.253 4.151 4.320 0.140 0.000 0.218 423 A C 2.191 179.725 177.584 -0.084 0.000 1.188 423 A CA 2.387 54.322 52.037 -0.169 0.000 0.631 423 A CB -0.668 18.187 19.000 -0.242 0.000 0.822 423 A HN 0.465 nan 8.150 nan 0.000 0.447 424 L N 0.034 121.216 121.223 -0.069 0.000 1.994 424 L HA -0.161 4.263 4.340 0.140 0.000 0.208 424 L C 2.272 179.151 176.870 0.015 0.000 1.071 424 L CA 2.508 57.341 54.840 -0.012 0.000 0.745 424 L CB -0.662 41.397 42.059 -0.001 0.000 0.892 424 L HN 0.521 nan 8.230 nan 0.000 0.431 425 E N -0.424 119.789 120.200 0.022 0.000 2.153 425 E HA -0.215 4.219 4.350 0.140 0.000 0.194 425 E C 2.113 178.755 176.600 0.070 0.000 0.988 425 E CA 1.001 57.431 56.400 0.049 0.000 0.811 425 E CB -0.273 29.464 29.700 0.063 0.000 0.746 425 E HN 0.678 nan 8.360 nan 0.000 0.466 426 A N 0.911 123.776 122.820 0.076 0.000 1.902 426 A HA -0.184 4.220 4.320 0.140 0.000 0.217 426 A C 2.451 180.073 177.584 0.063 0.000 1.181 426 A CA 1.165 53.261 52.037 0.097 0.000 0.623 426 A CB -0.795 18.248 19.000 0.072 0.000 0.818 426 A HN 0.340 nan 8.150 nan 0.000 0.443 427 C N -1.324 118.000 119.300 0.040 0.000 2.446 427 C HA -0.034 4.510 4.460 0.140 0.000 0.277 427 C C 2.744 177.763 174.990 0.048 0.000 1.275 427 C CA 0.937 59.981 59.018 0.043 0.000 1.727 427 C CB -1.216 26.548 27.740 0.040 0.000 2.010 427 C HN 0.452 nan 8.230 nan 0.000 0.486 428 V N 0.662 120.604 119.914 0.047 0.000 2.295 428 V HA -0.294 3.910 4.120 0.140 0.000 0.246 428 V C 2.554 178.675 176.094 0.044 0.000 1.049 428 V CA 2.282 64.610 62.300 0.047 0.000 1.024 428 V CB -0.906 30.944 31.823 0.046 0.000 0.648 428 V HN 0.629 nan 8.190 nan 0.000 0.447 429 Q N -0.105 119.723 119.800 0.047 0.000 2.061 429 Q HA -0.244 4.180 4.340 0.140 0.000 0.204 429 Q C 2.256 178.281 176.000 0.041 0.000 0.984 429 Q CA 2.202 58.030 55.803 0.042 0.000 0.846 429 Q CB -0.305 28.461 28.738 0.047 0.000 0.902 429 Q HN 0.623 nan 8.270 nan 0.000 0.421 430 A N 1.409 124.257 122.820 0.048 0.000 1.883 430 A HA -0.239 4.164 4.320 0.140 0.000 0.217 430 A C 2.159 179.766 177.584 0.039 0.000 1.186 430 A CA 1.650 53.714 52.037 0.045 0.000 0.624 430 A CB -0.778 18.253 19.000 0.051 0.000 0.822 430 A HN 0.471 nan 8.150 nan 0.000 0.444 431 R N 0.075 120.599 120.500 0.040 0.000 2.083 431 R HA -0.156 4.268 4.340 0.140 0.000 0.237 431 R C 1.859 178.178 176.300 0.031 0.000 1.137 431 R CA 1.917 58.039 56.100 0.036 0.000 0.951 431 R CB -0.537 29.787 30.300 0.040 0.000 0.851 431 R HN 0.739 nan 8.270 nan 0.000 0.434 432 N N 0.025 118.744 118.700 0.031 0.000 2.289 432 N HA -0.142 4.682 4.740 0.140 0.000 0.184 432 N C 1.003 176.527 175.510 0.022 0.000 1.016 432 N CA 0.970 54.036 53.050 0.027 0.000 0.872 432 N CB 0.033 38.536 38.487 0.027 0.000 0.973 432 N HN 0.425 nan 8.380 nan 0.000 0.433 433 E N -0.284 119.930 120.200 0.024 0.000 2.502 433 E HA 0.038 4.472 4.350 0.140 0.000 0.194 433 E C 0.925 177.537 176.600 0.020 0.000 1.062 433 E CA 0.094 56.506 56.400 0.020 0.000 0.867 433 E CB 0.323 30.036 29.700 0.022 0.000 0.888 433 E HN 0.456 nan 8.360 nan 0.000 0.510 434 G N 1.796 110.609 108.800 0.022 0.000 2.176 434 G HA2 -0.242 3.802 3.960 0.140 0.000 0.232 434 G HA3 -0.242 3.802 3.960 0.140 0.000 0.232 434 G C 0.193 175.107 174.900 0.023 0.000 0.986 434 G CA -0.427 44.686 45.100 0.021 0.000 0.643 434 G HN 0.065 nan 8.290 nan 0.000 0.522 435 R N 0.659 121.175 120.500 0.027 0.000 2.594 435 R HA 0.309 4.733 4.340 0.140 0.000 0.272 435 R C -0.628 175.690 176.300 0.030 0.000 1.074 435 R CA -0.407 55.710 56.100 0.030 0.000 1.105 435 R CB 0.614 30.935 30.300 0.035 0.000 1.008 435 R HN 0.217 nan 8.270 nan 0.000 0.472 436 D N 2.980 123.398 120.400 0.029 0.000 2.339 436 D HA 0.045 4.769 4.640 0.140 0.000 0.241 436 D C 1.154 177.475 176.300 0.034 0.000 1.183 436 D CA -0.110 53.907 54.000 0.028 0.000 0.859 436 D CB 0.850 41.664 40.800 0.023 0.000 1.067 436 D HN 0.407 nan 8.370 nan 0.000 0.484 437 L N 3.139 124.384 121.223 0.037 0.000 2.201 437 L HA -0.116 4.308 4.340 0.140 0.000 0.212 437 L C 2.265 179.163 176.870 0.046 0.000 1.105 437 L CA 1.001 55.868 54.840 0.045 0.000 0.775 437 L CB -0.266 41.822 42.059 0.048 0.000 0.913 437 L HN 0.443 nan 8.230 nan 0.000 0.440 438 A N 0.150 122.991 122.820 0.035 0.000 1.897 438 A HA -0.131 4.273 4.320 0.140 0.000 0.215 438 A C 2.411 180.013 177.584 0.031 0.000 1.181 438 A CA 1.043 53.098 52.037 0.031 0.000 0.620 438 A CB -0.263 18.749 19.000 0.020 0.000 0.821 438 A HN 0.286 nan 8.150 nan 0.000 0.443 439 R N 0.017 120.535 120.500 0.029 0.000 2.062 439 R HA -0.043 4.381 4.340 0.140 0.000 0.226 439 R C 1.067 177.388 176.300 0.035 0.000 1.125 439 R CA 1.395 57.512 56.100 0.027 0.000 0.966 439 R CB -0.155 30.159 30.300 0.023 0.000 0.861 439 R HN 0.787 nan 8.270 nan 0.000 0.433 440 E N 0.228 120.453 120.200 0.042 0.000 2.609 440 E HA 0.146 4.580 4.350 0.140 0.000 0.208 440 E C 1.037 177.679 176.600 0.069 0.000 1.013 440 E CA 0.014 56.445 56.400 0.052 0.000 1.093 440 E CB 0.835 30.563 29.700 0.046 0.000 1.129 440 E HN 0.230 nan 8.360 nan 0.000 0.450 441 G N 2.621 111.467 108.800 0.077 0.000 2.491 441 G HA2 -0.335 3.709 3.960 0.140 0.000 0.218 441 G HA3 -0.335 3.709 3.960 0.140 0.000 0.218 441 G C 1.423 176.409 174.900 0.144 0.000 1.180 441 G CA 0.961 46.121 45.100 0.099 0.000 0.774 441 G HN 0.204 nan 8.290 nan 0.000 0.562 442 N N 0.392 119.204 118.700 0.187 0.000 2.149 442 N HA -0.083 4.741 4.740 0.140 0.000 0.188 442 N C 2.372 178.021 175.510 0.233 0.000 1.019 442 N CA 1.642 54.880 53.050 0.313 0.000 0.857 442 N CB -0.804 37.807 38.487 0.208 0.000 0.997 442 N HN 0.286 nan 8.380 nan 0.000 0.426 443 T N 1.285 115.921 114.554 0.135 0.000 2.746 443 T HA -0.007 4.426 4.350 0.140 0.000 0.267 443 T C 2.056 176.807 174.700 0.084 0.000 1.039 443 T CA 0.739 62.898 62.100 0.099 0.000 1.142 443 T CB -0.228 68.683 68.868 0.072 0.000 0.866 443 T HN 0.193 nan 8.240 nan 0.000 0.444 444 I N 0.715 121.331 120.570 0.077 0.000 2.226 444 I HA -0.152 4.102 4.170 0.140 0.000 0.245 444 I C 2.197 178.324 176.117 0.015 0.000 1.100 444 I CA 0.939 62.273 61.300 0.055 0.000 1.374 444 I CB -0.359 37.673 38.000 0.054 0.000 1.057 444 I HN 0.188 nan 8.210 nan 0.000 0.413 445 I N 0.676 121.240 120.570 -0.009 0.000 2.163 445 I HA -0.224 4.030 4.170 0.140 0.000 0.240 445 I C 2.656 178.681 176.117 -0.153 0.000 1.081 445 I CA 1.590 62.797 61.300 -0.156 0.000 1.353 445 I CB -1.270 36.525 38.000 -0.342 0.000 1.054 445 I HN 0.227 nan 8.210 nan 0.000 0.407 446 R N 0.674 121.169 120.500 -0.008 0.000 2.105 446 R HA -0.192 4.232 4.340 0.140 0.000 0.239 446 R C 2.141 178.428 176.300 -0.021 0.000 1.135 446 R CA 1.400 57.514 56.100 0.023 0.000 0.967 446 R CB -0.266 30.109 30.300 0.126 0.000 0.861 446 R HN 0.495 nan 8.270 nan 0.000 0.442 447 E N 0.281 120.486 120.200 0.009 0.000 2.085 447 E HA -0.196 4.238 4.350 0.140 0.000 0.194 447 E C 1.998 178.593 176.600 -0.008 0.000 0.994 447 E CA 1.255 57.680 56.400 0.042 0.000 0.801 447 E CB -0.109 29.645 29.700 0.089 0.000 0.743 447 E HN 0.394 nan 8.360 nan 0.000 0.453 448 A N 1.170 123.909 122.820 -0.135 0.000 2.014 448 A HA -0.144 4.260 4.320 0.140 0.000 0.218 448 A C 2.392 179.484 177.584 -0.820 0.000 1.163 448 A CA 1.737 53.464 52.037 -0.517 0.000 0.652 448 A CB -0.849 17.904 19.000 -0.412 0.000 0.808 448 A HN 0.395 nan 8.150 nan 0.000 0.449 449 T N -1.596 112.694 114.554 -0.439 0.000 2.915 449 T HA -0.115 4.319 4.350 0.140 0.000 0.269 449 T C 1.608 176.150 174.700 -0.263 0.000 1.071 449 T CA 1.307 63.192 62.100 -0.358 0.000 1.132 449 T CB -0.310 68.431 68.868 -0.212 0.000 0.878 449 T HN 0.458 nan 8.240 nan 0.000 0.479 450 K N 0.767 121.062 120.400 -0.175 0.000 2.280 450 K HA -0.045 4.359 4.320 0.140 0.000 0.202 450 K C 1.950 178.591 176.600 0.069 0.000 1.047 450 K CA 1.299 57.576 56.287 -0.017 0.000 0.942 450 K CB -0.213 32.330 32.500 0.071 0.000 0.739 450 K HN 0.852 nan 8.250 nan 0.000 0.457 451 W N -0.501 120.799 121.300 -0.000 0.000 2.725 451 W HA 0.333 5.011 4.660 0.030 0.000 0.336 451 W C -0.056 176.465 176.519 0.004 0.000 1.012 451 W CA -0.450 56.897 57.345 0.004 0.000 1.566 451 W CB 0.093 29.554 29.460 0.001 0.000 1.068 451 W HN -0.194 nan 8.180 nan 0.000 0.546 452 S N 2.794 118.222 115.700 -0.452 0.000 2.601 452 S HA 0.401 4.955 4.470 0.140 0.000 0.312 452 S C -1.654 172.816 174.600 -0.218 0.000 1.107 452 S CA -1.264 56.711 58.200 -0.374 0.000 1.129 452 S CB 1.436 64.163 63.200 -0.787 0.000 0.982 452 S HN -0.302 nan 8.310 nan 0.000 0.469 453 P HA -0.068 nan 4.420 nan 0.000 0.217 453 P C 0.957 178.146 177.300 -0.185 0.000 1.150 453 P CA 1.002 64.121 63.100 0.032 0.000 0.832 453 P CB 0.238 32.108 31.700 0.284 0.000 0.787 454 E N -0.665 119.431 120.200 -0.172 0.000 2.058 454 E HA -0.174 4.260 4.350 0.140 0.000 0.194 454 E C 1.847 178.270 176.600 -0.296 0.000 0.997 454 E CA 0.922 57.118 56.400 -0.340 0.000 0.801 454 E CB -1.277 28.314 29.700 -0.183 0.000 0.746 454 E HN 0.116 nan 8.360 nan 0.000 0.450 455 L N 0.302 121.352 121.223 -0.288 0.000 2.056 455 L HA 0.000 4.424 4.340 0.140 0.000 0.207 455 L C 2.027 178.715 176.870 -0.304 0.000 1.078 455 L CA 1.925 56.583 54.840 -0.304 0.000 0.749 455 L CB -0.871 40.952 42.059 -0.393 0.000 0.901 455 L HN 0.111 nan 8.230 nan 0.000 0.433 456 A N -0.257 122.389 122.820 -0.290 0.000 1.883 456 A HA -0.174 4.230 4.320 0.140 0.000 0.217 456 A C 2.468 179.902 177.584 -0.250 0.000 1.186 456 A CA 2.045 53.947 52.037 -0.224 0.000 0.624 456 A CB -1.261 17.647 19.000 -0.153 0.000 0.822 456 A HN 0.575 nan 8.150 nan 0.000 0.444 457 A N -0.331 122.257 122.820 -0.388 0.000 1.933 457 A HA 0.150 4.554 4.320 0.140 0.000 0.218 457 A C 2.491 179.730 177.584 -0.575 0.000 1.175 457 A CA 2.158 53.863 52.037 -0.554 0.000 0.628 457 A CB -0.954 17.365 19.000 -1.135 0.000 0.814 457 A HN 1.063 nan 8.150 nan 0.000 0.444 458 A N -0.988 121.560 122.820 -0.452 0.000 1.873 458 A HA -0.155 4.249 4.320 0.140 0.000 0.215 458 A C 2.280 179.772 177.584 -0.153 0.000 1.186 458 A CA 1.601 53.464 52.037 -0.291 0.000 0.616 458 A CB -1.300 17.723 19.000 0.037 0.000 0.823 458 A HN 0.597 nan 8.150 nan 0.000 0.442 459 C N -0.292 118.919 119.300 -0.149 0.000 2.411 459 C HA -0.064 4.480 4.460 0.140 0.000 0.279 459 C C 2.622 177.699 174.990 0.144 0.000 1.288 459 C CA 1.083 60.118 59.018 0.029 0.000 1.764 459 C CB -1.080 26.615 27.740 -0.075 0.000 1.974 459 C HN 0.564 nan 8.230 nan 0.000 0.498 460 E N 0.501 120.668 120.200 -0.056 0.000 2.150 460 E HA -0.102 4.331 4.350 0.140 0.000 0.193 460 E C 2.273 178.785 176.600 -0.147 0.000 0.985 460 E CA 1.005 57.358 56.400 -0.078 0.000 0.814 460 E CB -0.292 29.331 29.700 -0.130 0.000 0.752 460 E HN 0.528 nan 8.360 nan 0.000 0.466 461 V N -0.385 119.344 119.914 -0.310 0.000 2.446 461 V HA -0.117 4.086 4.120 0.140 0.000 0.244 461 V C 1.974 177.785 176.094 -0.472 0.000 1.039 461 V CA 1.079 63.067 62.300 -0.520 0.000 1.045 461 V CB -0.294 30.931 31.823 -0.996 0.000 0.681 461 V HN 0.290 nan 8.190 nan 0.000 0.459 462 W N -0.064 121.182 121.300 -0.089 0.000 2.588 462 W HA 0.293 5.034 4.660 0.136 0.000 0.277 462 W C 1.435 177.885 176.519 -0.115 0.000 1.221 462 W CA -0.182 57.049 57.345 -0.191 0.000 1.355 462 W CB -0.111 29.029 29.460 -0.532 0.000 1.083 462 W HN 0.125 nan 8.180 nan 0.000 0.581 463 K N 0.000 120.551 120.400 0.252 0.000 2.780 463 K HA 0.000 4.404 4.320 0.140 0.000 0.191 463 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 463 K CB 0.000 32.100 32.500 -0.667 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543