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 2j74_1_B DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPFK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.789 174.900 -0.186 0.000 0.946 11 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 12 L N 1.070 122.219 121.223 -0.124 0.000 2.334 12 L HA 0.810 5.150 4.340 -0.001 0.000 0.277 12 L C -0.936 175.800 176.870 -0.223 0.000 1.075 12 L CA -0.978 53.829 54.840 -0.054 0.000 0.804 12 L CB 0.523 42.649 42.059 0.112 0.000 1.174 12 L HN 0.312 nan 8.230 nan 0.000 0.438 13 Y N 3.522 123.825 120.300 0.005 0.000 2.409 13 Y HA 0.714 5.263 4.550 -0.001 0.000 0.339 13 Y C -0.458 175.424 175.900 -0.030 0.000 1.033 13 Y CA -0.712 57.349 58.100 -0.065 0.000 1.094 13 Y CB 2.084 40.505 38.460 -0.066 0.000 1.210 13 Y HN 0.267 nan 8.280 nan 0.000 0.456 14 V N 2.349 122.305 119.914 0.070 0.000 2.711 14 V HA 0.197 4.316 4.120 -0.001 0.000 0.304 14 V C -0.760 175.339 176.094 0.010 0.000 1.097 14 V CA -1.282 61.055 62.300 0.060 0.000 0.906 14 V CB 1.870 33.772 31.823 0.132 0.000 1.015 14 V HN 0.767 nan 8.190 nan 0.000 0.427 15 E N 4.644 124.851 120.200 0.011 0.000 2.194 15 E HA 0.247 4.596 4.350 -0.001 0.000 0.284 15 E C 0.145 176.740 176.600 -0.009 0.000 1.035 15 E CA -0.621 55.778 56.400 -0.003 0.000 0.836 15 E CB 0.861 30.557 29.700 -0.006 0.000 1.070 15 E HN 0.641 nan 8.360 nan 0.000 0.401 16 K N 3.573 123.967 120.400 -0.010 0.000 2.543 16 K HA -0.052 4.267 4.320 -0.001 0.000 0.279 16 K C -0.783 175.803 176.600 -0.024 0.000 1.001 16 K CA -0.159 56.121 56.287 -0.010 0.000 1.088 16 K CB 0.469 32.967 32.500 -0.003 0.000 0.863 16 K HN 0.327 nan 8.250 nan 0.000 0.488 17 V N 5.305 125.193 119.914 -0.042 0.000 2.439 17 V HA -0.011 4.108 4.120 -0.001 0.000 0.271 17 V C 0.148 176.205 176.094 -0.061 0.000 1.040 17 V CA -0.252 62.006 62.300 -0.070 0.000 1.002 17 V CB 0.627 32.373 31.823 -0.128 0.000 1.000 17 V HN 0.891 nan 8.190 nan 0.000 0.477 18 S N 3.808 119.480 115.700 -0.046 0.000 2.488 18 S HA 0.504 4.973 4.470 -0.001 0.000 0.278 18 S C 1.186 175.765 174.600 -0.036 0.000 1.259 18 S CA 0.123 58.304 58.200 -0.032 0.000 1.061 18 S CB 0.906 64.093 63.200 -0.022 0.000 0.910 18 S HN 1.852 nan 8.310 nan 0.000 0.491 19 G N 1.199 109.983 108.800 -0.026 0.000 2.176 19 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.253 19 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.253 19 G C -0.105 174.781 174.900 -0.023 0.000 0.979 19 G CA -0.035 45.055 45.100 -0.016 0.000 0.641 19 G HN 0.975 nan 8.290 nan 0.000 0.530 20 L N 2.295 123.481 121.223 -0.062 0.000 2.513 20 L HA 0.429 4.769 4.340 -0.001 0.000 0.272 20 L C 1.009 177.871 176.870 -0.013 0.000 1.187 20 L CA -0.419 54.356 54.840 -0.108 0.000 0.895 20 L CB 0.191 42.136 42.059 -0.191 0.000 1.147 20 L HN 0.220 nan 8.230 nan 0.000 0.483 21 R N 4.576 125.116 120.500 0.066 0.000 2.543 21 R HA 0.059 4.398 4.340 -0.001 0.000 0.277 21 R C 1.045 177.419 176.300 0.123 0.000 1.074 21 R CA -0.162 56.004 56.100 0.111 0.000 1.076 21 R CB 0.273 30.671 30.300 0.162 0.000 0.993 21 R HN 0.648 nan 8.270 nan 0.000 0.459 22 K N 1.067 121.521 120.400 0.089 0.000 2.280 22 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 22 K C 0.607 177.270 176.600 0.105 0.000 1.047 22 K CA 1.539 57.875 56.287 0.083 0.000 0.942 22 K CB 0.196 32.730 32.500 0.056 0.000 0.739 22 K HN 0.571 nan 8.250 nan 0.000 0.457 23 D N -0.488 119.984 120.400 0.120 0.000 2.368 23 D HA -0.055 4.584 4.640 -0.001 0.000 0.218 23 D C 0.150 176.537 176.300 0.146 0.000 1.112 23 D CA -0.535 53.532 54.000 0.111 0.000 0.834 23 D CB -0.597 40.250 40.800 0.077 0.000 0.953 23 D HN -0.050 nan 8.370 nan 0.000 0.505 24 F N 2.692 122.661 119.950 0.031 0.000 2.623 24 F HA 0.026 4.552 4.527 -0.001 0.000 0.383 24 F C 0.817 176.626 175.800 0.014 0.000 1.077 24 F CA -0.554 57.460 58.000 0.024 0.000 1.268 24 F CB 0.476 39.492 39.000 0.027 0.000 1.053 24 F HN 0.015 nan 8.300 nan 0.000 0.571 25 I N 5.471 125.840 120.570 -0.334 0.000 2.441 25 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 25 I C -1.112 174.886 176.117 -0.199 0.000 1.049 25 I CA -0.585 60.588 61.300 -0.212 0.000 1.381 25 I CB 0.715 38.502 38.000 -0.355 0.000 1.409 25 I HN 0.603 nan 8.210 nan 0.000 0.523 26 K N 6.684 127.027 120.400 -0.096 0.000 2.527 26 K HA 0.524 4.843 4.320 -0.001 0.000 0.240 26 K C -0.174 176.195 176.600 -0.384 0.000 0.989 26 K CA -0.479 55.737 56.287 -0.119 0.000 0.985 26 K CB 1.702 34.193 32.500 -0.015 0.000 1.221 26 K HN 0.892 nan 8.250 nan 0.000 0.458 27 G N 0.769 109.227 108.800 -0.570 0.000 2.568 27 G HA2 0.708 4.667 3.960 -0.001 0.000 0.313 27 G HA3 0.708 4.667 3.960 -0.001 0.000 0.313 27 G C -0.787 174.082 174.900 -0.050 0.000 1.227 27 G CA -0.715 44.093 45.100 -0.487 0.000 0.979 27 G HN 0.311 nan 8.290 nan 0.000 0.486 28 V N -2.193 117.842 119.914 0.202 0.000 2.971 28 V HA 0.712 4.831 4.120 -0.001 0.000 0.309 28 V C -1.672 174.604 176.094 0.303 0.000 1.130 28 V CA -1.138 61.327 62.300 0.275 0.000 0.964 28 V CB 2.281 34.153 31.823 0.080 0.000 1.029 28 V HN 0.634 nan 8.190 nan 0.000 0.427 29 D N 2.743 123.297 120.400 0.257 0.000 2.414 29 D HA 0.462 5.101 4.640 -0.001 0.000 0.232 29 D C 0.131 176.397 176.300 -0.056 0.000 1.070 29 D CA -0.154 53.920 54.000 0.123 0.000 0.839 29 D CB 1.934 42.864 40.800 0.217 0.000 1.079 29 D HN 0.966 nan 8.370 nan 0.000 0.521 30 V N 1.657 121.501 119.914 -0.116 0.000 2.804 30 V HA 0.229 4.348 4.120 -0.001 0.000 0.360 30 V C 1.343 177.283 176.094 -0.257 0.000 1.282 30 V CA -0.437 61.714 62.300 -0.248 0.000 1.274 30 V CB 0.040 31.636 31.823 -0.378 0.000 1.415 30 V HN 0.308 nan 8.190 nan 0.000 0.610 31 S N 2.182 117.730 115.700 -0.254 0.000 2.402 31 S HA -0.212 4.258 4.470 -0.001 0.000 0.233 31 S C 2.125 176.506 174.600 -0.366 0.000 1.030 31 S CA 2.165 60.194 58.200 -0.284 0.000 1.003 31 S CB -0.271 62.739 63.200 -0.318 0.000 0.813 31 S HN 1.057 nan 8.310 nan 0.000 0.477 32 S N 1.172 116.535 115.700 -0.561 0.000 2.515 32 S HA 0.025 4.494 4.470 -0.001 0.000 0.231 32 S C 1.637 176.002 174.600 -0.392 0.000 0.987 32 S CA 0.305 58.091 58.200 -0.690 0.000 0.936 32 S CB -0.521 61.733 63.200 -1.575 0.000 0.766 32 S HN 0.323 nan 8.310 nan 0.000 0.528 33 I N 2.368 122.757 120.570 -0.302 0.000 2.185 33 I HA -0.193 3.976 4.170 -0.001 0.000 0.246 33 I C 1.850 177.924 176.117 -0.071 0.000 1.088 33 I CA 1.128 62.317 61.300 -0.185 0.000 1.347 33 I CB -0.456 37.423 38.000 -0.201 0.000 1.041 33 I HN 0.255 nan 8.210 nan 0.000 0.415 34 I N 0.857 121.388 120.570 -0.065 0.000 2.113 34 I HA -0.245 3.924 4.170 -0.001 0.000 0.238 34 I C 2.715 178.825 176.117 -0.012 0.000 1.070 34 I CA 1.694 62.978 61.300 -0.026 0.000 1.332 34 I CB -2.151 35.832 38.000 -0.029 0.000 1.044 34 I HN 0.301 nan 8.210 nan 0.000 0.402 35 A N 1.002 123.819 122.820 -0.006 0.000 1.908 35 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 35 A C 2.434 180.052 177.584 0.057 0.000 1.181 35 A CA 1.490 53.565 52.037 0.062 0.000 0.627 35 A CB -0.934 18.129 19.000 0.104 0.000 0.818 35 A HN 0.428 nan 8.150 nan 0.000 0.445 36 L N -0.872 120.376 121.223 0.041 0.000 2.093 36 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 36 L C 2.518 179.411 176.870 0.038 0.000 1.085 36 L CA 1.547 56.439 54.840 0.087 0.000 0.755 36 L CB -0.502 41.638 42.059 0.134 0.000 0.904 36 L HN 0.488 nan 8.230 nan 0.000 0.435 37 E N -0.166 120.047 120.200 0.022 0.000 2.208 37 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 37 E C 1.816 178.352 176.600 -0.106 0.000 0.988 37 E CA 0.723 57.118 56.400 -0.008 0.000 0.828 37 E CB 0.069 29.780 29.700 0.018 0.000 0.763 37 E HN 0.551 nan 8.360 nan 0.000 0.478 38 E N 0.329 120.428 120.200 -0.168 0.000 2.371 38 E HA -0.004 4.345 4.350 -0.001 0.000 0.194 38 E C 1.609 177.730 176.600 -0.798 0.000 1.012 38 E CA 0.326 56.500 56.400 -0.377 0.000 0.860 38 E CB 0.239 29.769 29.700 -0.282 0.000 0.811 38 E HN 0.004 nan 8.360 nan 0.000 0.502 39 S N -0.480 114.930 115.700 -0.483 0.000 2.562 39 S HA 0.089 4.559 4.470 -0.001 0.000 0.221 39 S C 1.391 175.883 174.600 -0.180 0.000 0.975 39 S CA 0.601 58.587 58.200 -0.357 0.000 0.918 39 S CB 0.608 63.826 63.200 0.030 0.000 0.772 39 S HN 0.518 nan 8.310 nan 0.000 0.531 40 G N 0.779 109.479 108.800 -0.167 0.000 2.179 40 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.220 40 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.220 40 G C 0.128 174.991 174.900 -0.062 0.000 0.990 40 G CA -0.115 44.930 45.100 -0.092 0.000 0.646 40 G HN 0.371 nan 8.290 nan 0.000 0.517 41 V N 1.041 120.920 119.914 -0.057 0.000 2.715 41 V HA 0.595 4.715 4.120 -0.001 0.000 0.299 41 V C 0.844 176.832 176.094 -0.177 0.000 1.054 41 V CA 0.663 62.899 62.300 -0.106 0.000 1.077 41 V CB 1.373 33.147 31.823 -0.081 0.000 0.972 41 V HN 1.331 nan 8.190 nan 0.000 0.484 42 A N 4.549 127.187 122.820 -0.304 0.000 2.454 42 A HA 0.910 5.229 4.320 -0.001 0.000 0.302 42 A C -1.260 175.946 177.584 -0.630 0.000 1.079 42 A CA -0.486 51.348 52.037 -0.339 0.000 0.731 42 A CB 1.212 20.058 19.000 -0.257 0.000 1.299 42 A HN 0.570 nan 8.150 nan 0.000 0.413 43 F N 0.346 120.129 119.950 -0.279 0.000 2.508 43 F HA 0.713 5.239 4.527 -0.001 0.000 0.325 43 F C -0.344 175.272 175.800 -0.307 0.000 1.090 43 F CA -0.127 57.765 58.000 -0.180 0.000 0.945 43 F CB 1.741 40.578 39.000 -0.270 0.000 1.156 43 F HN 0.573 nan 8.300 nan 0.000 0.463 44 Y N 0.403 120.846 120.300 0.238 0.000 2.805 44 Y HA 0.473 5.022 4.550 -0.001 0.000 0.321 44 Y C 0.026 176.057 175.900 0.217 0.000 1.203 44 Y CA -1.195 57.011 58.100 0.175 0.000 1.165 44 Y CB 0.903 39.428 38.460 0.108 0.000 1.371 44 Y HN 0.561 nan 8.280 nan 0.000 0.564 45 N N -0.976 117.914 118.700 0.316 0.000 2.701 45 N HA 0.158 4.897 4.740 -0.001 0.000 0.290 45 N C 0.220 175.808 175.510 0.129 0.000 1.338 45 N CA -0.532 52.635 53.050 0.194 0.000 0.799 45 N CB 0.916 39.485 38.487 0.137 0.000 1.491 45 N HN 0.558 nan 8.380 nan 0.000 0.540 46 E N 0.344 120.586 120.200 0.070 0.000 2.136 46 E HA -0.153 4.196 4.350 -0.001 0.000 0.202 46 E C 1.350 177.976 176.600 0.043 0.000 1.019 46 E CA 1.796 58.218 56.400 0.037 0.000 0.819 46 E CB -0.345 29.382 29.700 0.046 0.000 0.739 46 E HN 0.624 nan 8.360 nan 0.000 0.458 47 S N -1.253 114.484 115.700 0.061 0.000 2.461 47 S HA 0.102 4.571 4.470 -0.001 0.000 0.228 47 S C 1.447 176.087 174.600 0.065 0.000 1.005 47 S CA 0.805 59.038 58.200 0.056 0.000 0.942 47 S CB 0.482 63.717 63.200 0.057 0.000 0.776 47 S HN 0.525 nan 8.310 nan 0.000 0.514 48 G N 1.523 110.387 108.800 0.106 0.000 2.134 48 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.209 48 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.209 48 G C -0.315 174.740 174.900 0.258 0.000 0.993 48 G CA -0.414 44.756 45.100 0.117 0.000 0.669 48 G HN 0.476 nan 8.290 nan 0.000 0.519 49 K N 0.655 121.215 120.400 0.266 0.000 2.138 49 K HA 0.532 4.851 4.320 -0.001 0.000 0.263 49 K C 0.314 177.033 176.600 0.199 0.000 0.965 49 K CA -0.872 55.561 56.287 0.243 0.000 0.868 49 K CB 1.714 34.287 32.500 0.121 0.000 1.083 49 K HN 0.130 nan 8.250 nan 0.000 0.443 50 K N 2.260 122.668 120.400 0.012 0.000 2.524 50 K HA -0.098 4.221 4.320 -0.001 0.000 0.279 50 K C -0.231 176.301 176.600 -0.113 0.000 0.993 50 K CA 0.691 56.773 56.287 -0.342 0.000 1.030 50 K CB 0.337 32.642 32.500 -0.324 0.000 0.891 50 K HN 0.514 nan 8.250 nan 0.000 0.488 51 Q N 2.060 121.803 119.800 -0.095 0.000 2.353 51 Q HA 0.043 4.382 4.340 -0.001 0.000 0.275 51 Q C -1.567 174.442 176.000 0.015 0.000 1.029 51 Q CA -0.784 55.017 55.803 -0.003 0.000 0.848 51 Q CB 1.685 30.452 28.738 0.050 0.000 1.390 51 Q HN 0.576 nan 8.270 nan 0.000 0.401 52 D N 3.286 123.702 120.400 0.026 0.000 2.531 52 D HA -0.087 4.552 4.640 -0.001 0.000 0.239 52 D C 0.886 177.201 176.300 0.025 0.000 1.144 52 D CA 0.501 54.531 54.000 0.049 0.000 0.869 52 D CB 0.769 41.617 40.800 0.080 0.000 1.160 52 D HN 0.774 nan 8.370 nan 0.000 0.484 53 I N 3.677 124.194 120.570 -0.090 0.000 2.335 53 I HA -0.281 3.888 4.170 -0.001 0.000 0.251 53 I C 1.534 177.489 176.117 -0.270 0.000 1.129 53 I CA 0.986 62.102 61.300 -0.306 0.000 1.402 53 I CB -0.011 37.469 38.000 -0.867 0.000 1.069 53 I HN 0.345 nan 8.210 nan 0.000 0.424 54 F N 0.963 120.838 119.950 -0.125 0.000 2.365 54 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 54 F C 2.444 178.211 175.800 -0.054 0.000 1.090 54 F CA 1.337 59.282 58.000 -0.092 0.000 1.408 54 F CB -0.388 38.555 39.000 -0.095 0.000 1.060 54 F HN 0.007 nan 8.300 nan 0.000 0.534 55 K N -0.191 120.278 120.400 0.115 0.000 2.137 55 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 55 K C 1.857 178.487 176.600 0.050 0.000 1.052 55 K CA 1.410 57.739 56.287 0.071 0.000 0.961 55 K CB -0.116 32.419 32.500 0.058 0.000 0.741 55 K HN 0.095 nan 8.250 nan 0.000 0.452 56 T N 1.953 116.540 114.554 0.055 0.000 2.821 56 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 56 T C 1.585 176.316 174.700 0.053 0.000 1.046 56 T CA 0.627 62.776 62.100 0.081 0.000 1.139 56 T CB 0.009 68.984 68.868 0.179 0.000 0.871 56 T HN 0.043 nan 8.240 nan 0.000 0.454 57 L N 1.290 122.523 121.223 0.016 0.000 2.056 57 L HA 0.046 4.385 4.340 -0.001 0.000 0.207 57 L C 2.410 179.257 176.870 -0.039 0.000 1.078 57 L CA 1.655 56.477 54.840 -0.031 0.000 0.749 57 L CB -1.135 40.856 42.059 -0.114 0.000 0.901 57 L HN 0.129 nan 8.230 nan 0.000 0.433 58 K N 0.624 121.017 120.400 -0.011 0.000 2.032 58 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 58 K C 1.932 178.524 176.600 -0.013 0.000 1.048 58 K CA 1.613 57.892 56.287 -0.013 0.000 0.927 58 K CB -0.164 32.341 32.500 0.008 0.000 0.712 58 K HN 0.426 nan 8.250 nan 0.000 0.441 59 E N -0.480 119.722 120.200 0.002 0.000 2.204 59 E HA -0.113 4.237 4.350 -0.001 0.000 0.194 59 E C 1.721 178.319 176.600 -0.003 0.000 0.989 59 E CA 0.904 57.306 56.400 0.002 0.000 0.824 59 E CB -0.161 29.548 29.700 0.015 0.000 0.756 59 E HN 0.423 nan 8.360 nan 0.000 0.477 60 A N 0.576 123.400 122.820 0.006 0.000 2.209 60 A HA 0.149 4.468 4.320 -0.001 0.000 0.212 60 A C 1.852 179.455 177.584 0.032 0.000 1.158 60 A CA 1.003 53.058 52.037 0.030 0.000 0.742 60 A CB -0.382 18.655 19.000 0.061 0.000 0.790 60 A HN 0.371 nan 8.150 nan 0.000 0.472 61 G N -2.063 106.730 108.800 -0.012 0.000 2.159 61 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.227 61 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.227 61 G C 0.142 174.988 174.900 -0.089 0.000 0.986 61 G CA -0.015 45.075 45.100 -0.016 0.000 0.651 61 G HN 0.760 nan 8.290 nan 0.000 0.523 62 V N 1.596 121.391 119.914 -0.199 0.000 2.572 62 V HA 0.358 4.477 4.120 -0.001 0.000 0.291 62 V C 1.129 177.123 176.094 -0.166 0.000 1.039 62 V CA 0.814 62.907 62.300 -0.346 0.000 1.055 62 V CB 1.259 32.842 31.823 -0.400 0.000 0.969 62 V HN 0.645 nan 8.190 nan 0.000 0.482 63 N N 2.152 120.773 118.700 -0.131 0.000 2.177 63 N HA 0.170 4.909 4.740 -0.001 0.000 0.218 63 N C -0.721 174.745 175.510 -0.074 0.000 1.182 63 N CA -0.213 52.791 53.050 -0.077 0.000 0.882 63 N CB 0.363 38.828 38.487 -0.037 0.000 1.052 63 N HN 0.538 nan 8.380 nan 0.000 0.519 64 Y N -0.555 119.670 120.300 -0.124 0.000 2.544 64 Y HA 0.618 5.168 4.550 -0.001 0.000 0.342 64 Y C -1.313 174.645 175.900 0.096 0.000 1.062 64 Y CA -1.106 56.979 58.100 -0.024 0.000 1.023 64 Y CB 2.305 40.681 38.460 -0.140 0.000 1.308 64 Y HN -0.212 nan 8.280 nan 0.000 0.457 65 V N 4.604 124.792 119.914 0.457 0.000 2.577 65 V HA 0.539 4.658 4.120 -0.001 0.000 0.303 65 V C -0.745 175.557 176.094 0.347 0.000 1.042 65 V CA -0.951 61.563 62.300 0.357 0.000 0.872 65 V CB 1.949 33.920 31.823 0.247 0.000 0.998 65 V HN 0.683 nan 8.190 nan 0.000 0.423 66 R N 3.067 123.713 120.500 0.242 0.000 2.532 66 R HA 0.846 5.185 4.340 -0.001 0.000 0.295 66 R C -1.668 174.607 176.300 -0.042 0.000 0.968 66 R CA -0.394 55.682 56.100 -0.040 0.000 0.916 66 R CB 1.957 32.057 30.300 -0.335 0.000 1.124 66 R HN 0.525 nan 8.270 nan 0.000 0.463 67 V N 5.548 125.385 119.914 -0.129 0.000 2.668 67 V HA 0.441 4.560 4.120 -0.001 0.000 0.304 67 V C -0.901 175.017 176.094 -0.292 0.000 1.071 67 V CA -0.927 61.264 62.300 -0.182 0.000 0.894 67 V CB 1.767 33.482 31.823 -0.180 0.000 1.008 67 V HN 0.932 nan 8.190 nan 0.000 0.425 68 R N 6.300 126.585 120.500 -0.359 0.000 2.539 68 R HA 0.700 5.039 4.340 -0.001 0.000 0.275 68 R C -0.961 174.873 176.300 -0.777 0.000 1.077 68 R CA -0.456 55.298 56.100 -0.578 0.000 1.097 68 R CB 0.925 30.745 30.300 -0.801 0.000 1.018 68 R HN 0.636 nan 8.270 nan 0.000 0.483 69 I N 1.998 122.097 120.570 -0.784 0.000 2.468 69 I HA 0.304 4.474 4.170 -0.001 0.000 0.285 69 I C -0.748 175.142 176.117 -0.378 0.000 1.039 69 I CA -0.730 60.224 61.300 -0.577 0.000 1.074 69 I CB 1.345 39.029 38.000 -0.526 0.000 1.228 69 I HN 0.447 nan 8.210 nan 0.000 0.436 70 W N 5.016 126.200 121.300 -0.194 0.000 2.496 70 W HA 0.392 5.052 4.660 -0.001 0.000 0.327 70 W C 1.117 177.591 176.519 -0.074 0.000 1.086 70 W CA -0.757 56.501 57.345 -0.146 0.000 1.222 70 W CB 0.756 30.098 29.460 -0.196 0.000 1.304 70 W HN 0.571 nan 8.180 nan 0.000 0.547 71 N N 1.134 119.874 118.700 0.067 0.000 2.013 71 N HA -0.204 4.535 4.740 -0.001 0.000 0.195 71 N C -0.259 175.212 175.510 -0.065 0.000 1.051 71 N CA 1.699 54.652 53.050 -0.163 0.000 0.851 71 N CB 0.080 38.241 38.487 -0.544 0.000 1.044 71 N HN 0.344 nan 8.380 nan 0.000 0.422 72 D N -0.314 120.017 120.400 -0.116 0.000 2.517 72 D HA 0.171 4.811 4.640 -0.001 0.000 0.263 72 D C -2.586 173.542 176.300 -0.286 0.000 1.233 72 D CA -1.599 52.348 54.000 -0.088 0.000 0.849 72 D CB 1.015 41.740 40.800 -0.125 0.000 1.261 72 D HN 0.044 nan 8.370 nan 0.000 0.516 73 P HA 0.125 nan 4.420 nan 0.000 0.228 73 P C -1.147 175.123 177.300 -1.716 0.000 1.748 73 P CA 0.042 62.574 63.100 -0.947 0.000 0.909 73 P CB -0.652 30.776 31.700 -0.452 0.000 1.882 74 Y N -0.519 118.948 120.300 -1.388 0.000 2.597 74 Y HA 0.283 4.832 4.550 -0.001 0.000 0.340 74 Y C 0.512 175.962 175.900 -0.751 0.000 1.097 74 Y CA -1.184 56.311 58.100 -1.008 0.000 1.037 74 Y CB 0.902 39.068 38.460 -0.489 0.000 1.305 74 Y HN -0.075 nan 8.280 nan 0.000 0.463 75 D N 0.184 120.498 120.400 -0.144 0.000 2.451 75 D HA 0.427 5.067 4.640 -0.001 0.000 0.259 75 D C 1.150 177.445 176.300 -0.008 0.000 1.201 75 D CA -0.111 53.926 54.000 0.061 0.000 1.028 75 D CB 0.655 41.547 40.800 0.154 0.000 1.095 75 D HN 0.644 nan 8.370 nan 0.000 0.539 76 A N 0.290 123.121 122.820 0.018 0.000 1.948 76 A HA -0.291 4.028 4.320 -0.001 0.000 0.220 76 A C 1.609 179.169 177.584 -0.039 0.000 1.177 76 A CA 1.942 53.973 52.037 -0.010 0.000 0.636 76 A CB -1.131 17.874 19.000 0.008 0.000 0.815 76 A HN 0.656 nan 8.150 nan 0.000 0.449 77 N N -1.094 117.584 118.700 -0.037 0.000 2.515 77 N HA 0.287 5.026 4.740 -0.001 0.000 0.185 77 N C 1.068 176.513 175.510 -0.109 0.000 1.109 77 N CA 1.092 54.105 53.050 -0.062 0.000 0.903 77 N CB 0.124 38.584 38.487 -0.046 0.000 0.969 77 N HN 0.702 nan 8.380 nan 0.000 0.450 78 G N -0.292 108.435 108.800 -0.121 0.000 2.157 78 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.239 78 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.239 78 G C -0.530 174.314 174.900 -0.094 0.000 0.982 78 G CA -0.521 44.478 45.100 -0.168 0.000 0.650 78 G HN 0.287 nan 8.290 nan 0.000 0.527 79 N N 1.470 120.061 118.700 -0.182 0.000 2.442 79 N HA 0.443 5.183 4.740 -0.001 0.000 0.265 79 N C 0.940 176.306 175.510 -0.240 0.000 1.138 79 N CA 0.727 53.527 53.050 -0.418 0.000 0.956 79 N CB 1.238 39.097 38.487 -1.046 0.000 1.067 79 N HN 0.493 nan 8.380 nan 0.000 0.474 80 G N 1.221 109.916 108.800 -0.176 0.000 2.432 80 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.239 80 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.239 80 G C 0.349 175.115 174.900 -0.224 0.000 1.291 80 G CA -0.161 44.713 45.100 -0.376 0.000 0.863 80 G HN 0.537 nan 8.290 nan 0.000 0.560 81 Y N 1.455 121.436 120.300 -0.531 0.000 2.561 81 Y HA 0.190 4.739 4.550 -0.001 0.000 0.291 81 Y C 2.043 177.727 175.900 -0.361 0.000 1.141 81 Y CA 0.161 57.859 58.100 -0.671 0.000 1.303 81 Y CB -0.627 36.977 38.460 -1.426 0.000 1.015 81 Y HN 1.022 nan 8.280 nan 0.000 0.547 82 G N -0.694 108.136 108.800 0.051 0.000 2.508 82 G HA2 0.041 4.000 3.960 -0.001 0.000 0.220 82 G HA3 0.041 4.000 3.960 -0.001 0.000 0.220 82 G C 0.820 176.024 174.900 0.506 0.000 1.287 82 G CA -0.029 45.223 45.100 0.254 0.000 0.916 82 G HN 0.968 nan 8.290 nan 0.000 0.574 83 G N -1.040 108.157 108.800 0.662 0.000 2.212 83 G HA2 0.327 4.286 3.960 -0.001 0.000 0.267 83 G HA3 0.327 4.286 3.960 -0.001 0.000 0.267 83 G C 1.843 177.108 174.900 0.608 0.000 1.002 83 G CA 1.243 46.932 45.100 0.981 0.000 0.729 83 G HN 3.071 nan 8.290 nan 0.000 0.517 84 G N -0.709 108.311 108.800 0.366 0.000 2.195 84 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.224 84 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.224 84 G C 0.499 175.459 174.900 0.100 0.000 0.990 84 G CA 0.354 45.507 45.100 0.088 0.000 0.639 84 G HN 1.738 nan 8.290 nan 0.000 0.514 85 N N 0.096 118.931 118.700 0.225 0.000 2.714 85 N HA -0.172 4.567 4.740 -0.001 0.000 0.252 85 N C -0.216 175.322 175.510 0.047 0.000 1.014 85 N CA 1.450 54.528 53.050 0.046 0.000 0.735 85 N CB -1.725 36.717 38.487 -0.076 0.000 0.924 85 N HN 0.844 nan 8.380 nan 0.000 0.540 86 N N 1.643 120.365 118.700 0.037 0.000 2.421 86 N HA 0.108 4.847 4.740 -0.001 0.000 0.260 86 N C -0.077 175.350 175.510 -0.139 0.000 1.173 86 N CA -0.213 52.699 53.050 -0.230 0.000 0.960 86 N CB 0.554 38.636 38.487 -0.676 0.000 1.273 86 N HN 0.332 nan 8.380 nan 0.000 0.497 87 D N 0.460 120.845 120.400 -0.024 0.000 2.592 87 D HA 0.124 4.763 4.640 -0.001 0.000 0.259 87 D C 0.958 177.256 176.300 -0.003 0.000 1.144 87 D CA -0.809 53.222 54.000 0.052 0.000 1.080 87 D CB 0.249 41.156 40.800 0.177 0.000 1.225 87 D HN 0.093 nan 8.370 nan 0.000 0.619 88 L N -0.096 121.163 121.223 0.059 0.000 2.079 88 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 88 L C 1.720 178.579 176.870 -0.018 0.000 1.081 88 L CA 2.043 56.893 54.840 0.018 0.000 0.752 88 L CB -0.929 41.181 42.059 0.086 0.000 0.896 88 L HN 0.437 nan 8.230 nan 0.000 0.433 89 E N -0.034 120.169 120.200 0.004 0.000 2.058 89 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 89 E C 2.165 178.743 176.600 -0.038 0.000 0.997 89 E CA 1.736 58.127 56.400 -0.014 0.000 0.801 89 E CB -0.273 29.426 29.700 -0.002 0.000 0.746 89 E HN 0.473 nan 8.360 nan 0.000 0.450 90 K N 0.188 120.566 120.400 -0.037 0.000 2.148 90 K HA 0.007 4.326 4.320 -0.001 0.000 0.204 90 K C 2.140 178.680 176.600 -0.101 0.000 1.050 90 K CA 0.890 57.140 56.287 -0.062 0.000 0.942 90 K CB -0.094 32.369 32.500 -0.060 0.000 0.724 90 K HN 0.115 nan 8.250 nan 0.000 0.446 91 A N 1.523 124.271 122.820 -0.121 0.000 1.933 91 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 91 A C 2.061 179.565 177.584 -0.133 0.000 1.175 91 A CA 1.197 53.140 52.037 -0.156 0.000 0.628 91 A CB -0.470 18.411 19.000 -0.198 0.000 0.814 91 A HN 0.155 nan 8.150 nan 0.000 0.444 92 I N -0.997 119.509 120.570 -0.106 0.000 2.286 92 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 92 I C 2.803 178.848 176.117 -0.119 0.000 1.104 92 I CA 1.272 62.512 61.300 -0.100 0.000 1.397 92 I CB -0.478 37.479 38.000 -0.071 0.000 1.072 92 I HN 0.446 nan 8.210 nan 0.000 0.417 93 Q N 0.804 120.537 119.800 -0.112 0.000 2.030 93 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 93 Q C 2.392 178.271 176.000 -0.201 0.000 0.986 93 Q CA 1.811 57.536 55.803 -0.130 0.000 0.843 93 Q CB -0.080 28.601 28.738 -0.095 0.000 0.904 93 Q HN 0.519 nan 8.270 nan 0.000 0.420 94 I N -0.228 120.232 120.570 -0.183 0.000 2.226 94 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 94 I C 2.316 178.246 176.117 -0.311 0.000 1.100 94 I CA 1.066 62.224 61.300 -0.236 0.000 1.374 94 I CB -0.642 37.318 38.000 -0.067 0.000 1.057 94 I HN 0.315 nan 8.210 nan 0.000 0.413 95 G N 0.969 109.649 108.800 -0.201 0.000 2.440 95 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 95 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 95 G C 1.743 176.518 174.900 -0.210 0.000 1.154 95 G CA 0.647 45.643 45.100 -0.173 0.000 0.767 95 G HN 0.319 nan 8.290 nan 0.000 0.552 96 K N 0.036 120.306 120.400 -0.217 0.000 2.026 96 K HA -0.045 4.275 4.320 -0.001 0.000 0.208 96 K C 2.765 179.197 176.600 -0.280 0.000 1.048 96 K CA 1.077 57.242 56.287 -0.205 0.000 0.929 96 K CB -0.170 32.228 32.500 -0.170 0.000 0.713 96 K HN 0.169 nan 8.250 nan 0.000 0.439 97 R N 0.346 120.576 120.500 -0.450 0.000 2.092 97 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 97 R C 2.376 178.306 176.300 -0.616 0.000 1.119 97 R CA 1.146 56.867 56.100 -0.631 0.000 0.970 97 R CB -0.311 29.342 30.300 -1.078 0.000 0.864 97 R HN 0.191 nan 8.270 nan 0.000 0.440 98 A N 0.422 122.887 122.820 -0.592 0.000 1.877 98 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 98 A C 2.148 179.653 177.584 -0.133 0.000 1.186 98 A CA 1.881 53.795 52.037 -0.205 0.000 0.620 98 A CB -0.792 18.162 19.000 -0.076 0.000 0.822 98 A HN 0.249 nan 8.150 nan 0.000 0.443 99 T N 0.323 114.781 114.554 -0.159 0.000 2.777 99 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 99 T C 2.102 176.738 174.700 -0.107 0.000 1.040 99 T CA 1.363 63.390 62.100 -0.121 0.000 1.141 99 T CB -0.394 68.406 68.868 -0.114 0.000 0.868 99 T HN 0.574 nan 8.240 nan 0.000 0.444 100 A N 1.722 124.466 122.820 -0.126 0.000 2.178 100 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 100 A C 1.785 179.328 177.584 -0.068 0.000 1.157 100 A CA 0.917 52.895 52.037 -0.097 0.000 0.689 100 A CB -0.222 18.710 19.000 -0.113 0.000 0.787 100 A HN 0.379 nan 8.150 nan 0.000 0.465 101 N N -0.552 118.112 118.700 -0.060 0.000 2.328 101 N HA 0.201 4.940 4.740 -0.001 0.000 0.247 101 N C 0.701 176.196 175.510 -0.025 0.000 1.165 101 N CA 0.689 53.728 53.050 -0.017 0.000 0.873 101 N CB 0.558 39.069 38.487 0.041 0.000 1.125 101 N HN 0.488 nan 8.380 nan 0.000 0.513 102 G N 1.717 110.487 108.800 -0.049 0.000 2.323 102 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.292 102 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.292 102 G C -0.077 174.774 174.900 -0.082 0.000 1.040 102 G CA 0.345 45.408 45.100 -0.061 0.000 0.942 102 G HN 0.267 nan 8.290 nan 0.000 0.506 103 M N -0.747 118.796 119.600 -0.095 0.000 2.326 103 M HA 0.410 4.889 4.480 -0.001 0.000 0.306 103 M C 0.419 176.590 176.300 -0.215 0.000 1.054 103 M CA -0.795 54.422 55.300 -0.138 0.000 0.922 103 M CB 2.193 34.764 32.600 -0.049 0.000 1.632 103 M HN 0.069 nan 8.290 nan 0.000 0.436 104 K N 1.280 121.413 120.400 -0.445 0.000 2.149 104 K HA 0.514 4.833 4.320 -0.001 0.000 0.245 104 K C -0.973 175.437 176.600 -0.318 0.000 1.024 104 K CA -0.501 55.470 56.287 -0.525 0.000 0.899 104 K CB 0.782 32.683 32.500 -0.998 0.000 1.038 104 K HN 0.419 nan 8.250 nan 0.000 0.496 105 L N 1.445 122.613 121.223 -0.091 0.000 2.334 105 L HA 0.446 4.785 4.340 -0.001 0.000 0.273 105 L C -1.395 175.625 176.870 0.251 0.000 1.013 105 L CA -0.466 54.430 54.840 0.093 0.000 0.816 105 L CB 1.440 43.499 42.059 -0.000 0.000 1.278 105 L HN 0.479 nan 8.230 nan 0.000 0.431 106 L N 4.497 125.837 121.223 0.195 0.000 2.345 106 L HA 0.669 5.008 4.340 -0.001 0.000 0.274 106 L C -0.588 176.217 176.870 -0.108 0.000 0.999 106 L CA -0.629 54.238 54.840 0.045 0.000 0.849 106 L CB 1.353 43.303 42.059 -0.182 0.000 1.220 106 L HN 0.852 nan 8.230 nan 0.000 0.422 107 A N 3.144 125.886 122.820 -0.129 0.000 2.347 107 A HA 0.248 4.567 4.320 -0.001 0.000 0.287 107 A C -0.416 176.948 177.584 -0.366 0.000 1.199 107 A CA -0.351 51.500 52.037 -0.310 0.000 0.851 107 A CB 0.195 18.996 19.000 -0.332 0.000 1.118 107 A HN 0.688 nan 8.150 nan 0.000 0.525 108 D N 2.974 123.127 120.400 -0.411 0.000 2.467 108 D HA 0.394 5.033 4.640 -0.001 0.000 0.220 108 D C -1.168 174.947 176.300 -0.309 0.000 1.103 108 D CA -0.273 53.572 54.000 -0.259 0.000 0.886 108 D CB -0.132 40.585 40.800 -0.138 0.000 1.025 108 D HN 0.246 nan 8.370 nan 0.000 0.514 109 F N 2.712 122.573 119.950 -0.149 0.000 2.444 109 F HA 0.208 4.734 4.527 -0.002 0.000 0.360 109 F C 1.898 177.557 175.800 -0.236 0.000 1.106 109 F CA -0.260 57.527 58.000 -0.355 0.000 1.170 109 F CB 0.923 39.414 39.000 -0.849 0.000 1.113 109 F HN 0.499 nan 8.300 nan 0.000 0.521 110 H N 2.832 121.858 119.070 -0.073 0.000 2.512 110 H HA -0.060 4.496 4.556 -0.001 0.000 0.279 110 H C -0.004 175.467 175.328 0.239 0.000 0.999 110 H CA 0.342 56.468 56.048 0.129 0.000 1.283 110 H CB 0.159 30.098 29.762 0.295 0.000 1.421 110 H HN 0.583 nan 8.280 nan 0.000 0.554 111 Y N 0.816 121.368 120.300 0.420 0.000 3.234 111 Y HA -0.236 4.313 4.550 -0.002 0.000 0.207 111 Y C 0.195 176.140 175.900 0.075 0.000 1.316 111 Y CA 0.673 58.900 58.100 0.211 0.000 1.309 111 Y CB -1.913 36.724 38.460 0.295 0.000 1.408 111 Y HN 0.078 nan 8.280 nan 0.000 0.544 112 S N -1.331 114.493 115.700 0.205 0.000 2.587 112 S HA 0.496 4.965 4.470 -0.001 0.000 0.269 112 S C 0.172 174.833 174.600 0.103 0.000 1.154 112 S CA -0.553 57.760 58.200 0.188 0.000 0.824 112 S CB 1.246 64.657 63.200 0.352 0.000 1.118 112 S HN 0.083 nan 8.310 nan 0.000 0.462 113 D N 0.482 120.840 120.400 -0.069 0.000 2.349 113 D HA 0.322 4.961 4.640 -0.001 0.000 0.215 113 D C -0.192 175.826 176.300 -0.469 0.000 1.016 113 D CA 0.846 54.640 54.000 -0.344 0.000 0.870 113 D CB 0.090 40.466 40.800 -0.707 0.000 0.917 113 D HN 0.253 nan 8.370 nan 0.000 0.524 114 F N -1.193 118.313 119.950 -0.740 0.000 3.016 114 F HA 0.303 4.829 4.527 -0.002 0.000 0.324 114 F C -1.270 174.134 175.800 -0.661 0.000 1.196 114 F CA -2.096 55.097 58.000 -1.345 0.000 0.929 114 F CB 0.169 38.822 39.000 -0.579 0.000 1.440 114 F HN -0.228 nan 8.300 nan 0.000 0.505 115 W N 2.362 123.244 121.300 -0.697 0.000 2.551 115 W HA 0.325 4.984 4.660 -0.001 0.000 0.336 115 W C -0.057 176.662 176.519 0.334 0.000 1.158 115 W CA 0.580 58.027 57.345 0.170 0.000 1.258 115 W CB -0.452 28.980 29.460 -0.047 0.000 1.157 115 W HN 0.550 nan 8.180 nan 0.000 0.562 116 A N 3.994 127.232 122.820 0.697 0.000 2.311 116 A HA 0.640 4.959 4.320 -0.001 0.000 0.306 116 A C -0.735 176.924 177.584 0.125 0.000 1.189 116 A CA -0.622 51.596 52.037 0.302 0.000 0.791 116 A CB 0.621 19.728 19.000 0.178 0.000 1.172 116 A HN 0.594 nan 8.150 nan 0.000 0.481 117 D N 1.822 122.280 120.400 0.096 0.000 2.812 117 D HA 0.531 5.171 4.640 -0.001 0.000 0.318 117 D C -2.579 173.721 176.300 0.000 0.000 1.234 117 D CA -1.288 52.719 54.000 0.012 0.000 0.989 117 D CB 0.084 40.882 40.800 -0.003 0.000 1.442 117 D HN 0.052 nan 8.370 nan 0.000 0.537 118 P HA -0.067 nan 4.420 nan 0.000 0.217 118 P C 0.877 178.180 177.300 0.005 0.000 1.148 118 P CA 2.671 65.773 63.100 0.004 0.000 0.828 118 P CB 0.052 31.749 31.700 -0.005 0.000 0.783 119 A N -1.921 120.895 122.820 -0.008 0.000 2.115 119 A HA 0.085 4.404 4.320 -0.001 0.000 0.211 119 A C 0.847 178.448 177.584 0.028 0.000 1.169 119 A CA 0.641 52.678 52.037 0.000 0.000 0.787 119 A CB -0.102 18.885 19.000 -0.022 0.000 0.858 119 A HN 0.108 nan 8.150 nan 0.000 0.474 120 K N 0.933 121.366 120.400 0.056 0.000 2.450 120 K HA 0.470 4.789 4.320 -0.001 0.000 0.257 120 K C -1.134 175.536 176.600 0.118 0.000 0.953 120 K CA -0.348 55.998 56.287 0.099 0.000 0.844 120 K CB 1.331 33.929 32.500 0.163 0.000 1.103 120 K HN 0.044 nan 8.250 nan 0.000 0.429 121 Q N 2.291 122.152 119.800 0.101 0.000 2.458 121 Q HA 0.075 4.414 4.340 -0.001 0.000 0.332 121 Q C -0.985 175.083 176.000 0.112 0.000 0.825 121 Q CA -0.434 55.437 55.803 0.113 0.000 1.076 121 Q CB 1.077 29.850 28.738 0.059 0.000 1.394 121 Q HN 0.400 nan 8.270 nan 0.000 0.393 122 K N 1.132 121.604 120.400 0.120 0.000 2.401 122 K HA 0.379 4.698 4.320 -0.001 0.000 0.278 122 K C -0.100 176.591 176.600 0.151 0.000 1.018 122 K CA 0.131 56.453 56.287 0.059 0.000 0.981 122 K CB 0.676 33.100 32.500 -0.127 0.000 0.933 122 K HN 0.255 nan 8.250 nan 0.000 0.477 123 A N 5.834 128.727 122.820 0.122 0.000 2.425 123 A HA 0.309 4.628 4.320 -0.001 0.000 0.242 123 A C -2.217 175.456 177.584 0.148 0.000 1.077 123 A CA -1.189 50.947 52.037 0.165 0.000 0.781 123 A CB -0.329 18.794 19.000 0.206 0.000 1.020 123 A HN 0.699 nan 8.150 nan 0.000 0.494 124 P HA 0.083 nan 4.420 nan 0.000 0.269 124 P C 0.426 177.710 177.300 -0.027 0.000 1.209 124 P CA -0.110 62.869 63.100 -0.202 0.000 0.776 124 P CB 0.505 31.672 31.700 -0.889 0.000 0.876 125 K N 2.142 122.588 120.400 0.076 0.000 2.113 125 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 125 K C 1.810 178.456 176.600 0.078 0.000 1.047 125 K CA 2.048 58.409 56.287 0.125 0.000 0.928 125 K CB -0.551 32.019 32.500 0.117 0.000 0.716 125 K HN 0.477 nan 8.250 nan 0.000 0.446 126 A N 0.212 123.039 122.820 0.012 0.000 2.014 126 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 126 A C 1.136 178.920 177.584 0.333 0.000 1.163 126 A CA 0.826 52.938 52.037 0.126 0.000 0.652 126 A CB -0.410 18.657 19.000 0.113 0.000 0.808 126 A HN 0.375 nan 8.150 nan 0.000 0.449 127 W N -0.804 120.514 121.300 0.029 0.000 3.278 127 W HA 0.471 5.130 4.660 -0.002 0.000 0.308 127 W C 2.187 178.725 176.519 0.031 0.000 1.253 127 W CA -0.795 56.561 57.345 0.018 0.000 1.759 127 W CB -1.163 28.304 29.460 0.011 0.000 1.093 127 W HN 0.401 nan 8.180 nan 0.000 0.648 128 A N 2.414 125.375 122.820 0.235 0.000 1.906 128 A HA -0.282 4.037 4.320 -0.001 0.000 0.222 128 A C 1.256 178.914 177.584 0.124 0.000 1.282 128 A CA 2.438 54.566 52.037 0.152 0.000 0.675 128 A CB -1.146 17.922 19.000 0.113 0.000 0.838 128 A HN 0.409 nan 8.150 nan 0.000 0.469 129 N N -0.833 117.934 118.700 0.111 0.000 2.813 129 N HA 0.480 5.220 4.740 -0.001 0.000 0.282 129 N C -1.252 174.298 175.510 0.066 0.000 1.748 129 N CA -0.119 52.979 53.050 0.079 0.000 0.860 129 N CB 0.629 39.151 38.487 0.058 0.000 1.204 129 N HN 0.388 nan 8.380 nan 0.000 0.490 130 L N 1.308 122.570 121.223 0.066 0.000 2.346 130 L HA 0.372 4.711 4.340 -0.001 0.000 0.274 130 L C 0.450 177.327 176.870 0.012 0.000 1.007 130 L CA -1.142 53.708 54.840 0.016 0.000 0.818 130 L CB 1.761 43.801 42.059 -0.032 0.000 1.284 130 L HN 0.366 nan 8.230 nan 0.000 0.424 131 N N 1.166 119.866 118.700 0.000 0.000 2.415 131 N HA -0.104 4.635 4.740 -0.001 0.000 0.248 131 N C 0.829 176.351 175.510 0.019 0.000 1.271 131 N CA -0.140 52.929 53.050 0.032 0.000 0.913 131 N CB 0.834 39.336 38.487 0.026 0.000 1.129 131 N HN 0.588 nan 8.380 nan 0.000 0.444 132 F N 0.852 120.773 119.950 -0.049 0.000 2.115 132 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 132 F C 2.060 177.803 175.800 -0.095 0.000 1.092 132 F CA 1.773 59.732 58.000 -0.068 0.000 1.245 132 F CB -0.047 38.921 39.000 -0.053 0.000 0.995 132 F HN 0.508 nan 8.300 nan 0.000 0.481 133 E N 0.308 120.428 120.200 -0.134 0.000 2.077 133 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 133 E C 1.945 178.365 176.600 -0.299 0.000 0.989 133 E CA 1.596 57.868 56.400 -0.213 0.000 0.800 133 E CB -0.620 29.040 29.700 -0.068 0.000 0.746 133 E HN 0.498 nan 8.360 nan 0.000 0.452 134 D N 0.388 120.643 120.400 -0.241 0.000 2.149 134 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 134 D C 1.858 177.916 176.300 -0.404 0.000 0.972 134 D CA 0.764 54.609 54.000 -0.258 0.000 0.835 134 D CB -0.153 40.546 40.800 -0.168 0.000 0.966 134 D HN 0.140 nan 8.370 nan 0.000 0.476 135 K N 1.140 121.264 120.400 -0.460 0.000 2.057 135 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 135 K C 1.982 178.108 176.600 -0.789 0.000 1.049 135 K CA 1.055 56.952 56.287 -0.650 0.000 0.931 135 K CB 0.091 32.341 32.500 -0.416 0.000 0.714 135 K HN -0.075 nan 8.250 nan 0.000 0.440 136 K N -0.050 119.907 120.400 -0.739 0.000 2.063 136 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 136 K C 1.833 178.174 176.600 -0.430 0.000 1.048 136 K CA 1.858 57.771 56.287 -0.624 0.000 0.928 136 K CB -0.081 32.026 32.500 -0.655 0.000 0.713 136 K HN 0.135 nan 8.250 nan 0.000 0.442 137 T N 0.587 114.900 114.554 -0.402 0.000 2.777 137 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 137 T C 1.780 176.317 174.700 -0.272 0.000 1.040 137 T CA 1.238 63.158 62.100 -0.301 0.000 1.141 137 T CB -0.199 68.507 68.868 -0.271 0.000 0.868 137 T HN 0.417 nan 8.240 nan 0.000 0.444 138 A N 1.164 123.707 122.820 -0.461 0.000 1.902 138 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 138 A C 2.275 179.618 177.584 -0.402 0.000 1.181 138 A CA 1.330 53.065 52.037 -0.503 0.000 0.623 138 A CB -0.910 17.466 19.000 -1.041 0.000 0.818 138 A HN 0.504 nan 8.150 nan 0.000 0.443 139 L N -1.764 119.024 121.223 -0.724 0.000 2.012 139 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 139 L C 2.501 179.388 176.870 0.028 0.000 1.073 139 L CA 2.327 56.994 54.840 -0.288 0.000 0.748 139 L CB -0.434 41.345 42.059 -0.467 0.000 0.891 139 L HN 0.575 nan 8.230 nan 0.000 0.431 140 Y N 0.318 120.512 120.300 -0.176 0.000 2.070 140 Y HA -0.311 4.238 4.550 -0.002 0.000 0.279 140 Y C 2.716 178.598 175.900 -0.031 0.000 1.134 140 Y CA 1.846 59.888 58.100 -0.098 0.000 1.113 140 Y CB -0.673 37.718 38.460 -0.114 0.000 0.981 140 Y HN 0.233 nan 8.280 nan 0.000 0.487 141 Q N -0.515 119.559 119.800 0.457 0.000 2.096 141 Q HA -0.301 4.038 4.340 -0.001 0.000 0.208 141 Q C 2.215 178.353 176.000 0.229 0.000 0.993 141 Q CA 2.423 58.423 55.803 0.329 0.000 0.862 141 Q CB -1.294 27.555 28.738 0.185 0.000 0.915 141 Q HN 0.733 nan 8.270 nan 0.000 0.416 142 Y N 1.541 121.931 120.300 0.150 0.000 2.097 142 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 142 Y C 2.359 178.283 175.900 0.039 0.000 1.152 142 Y CA 2.169 60.379 58.100 0.183 0.000 1.136 142 Y CB -0.665 38.037 38.460 0.404 0.000 0.975 142 Y HN 0.108 nan 8.280 nan 0.000 0.498 143 T N 0.304 114.742 114.554 -0.194 0.000 2.684 143 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 143 T C 1.806 176.297 174.700 -0.348 0.000 1.036 143 T CA 1.856 63.626 62.100 -0.549 0.000 1.148 143 T CB -0.327 68.299 68.868 -0.403 0.000 0.863 143 T HN 0.114 nan 8.240 nan 0.000 0.436 144 K N 1.110 121.352 120.400 -0.263 0.000 2.009 144 K HA -0.126 4.193 4.320 -0.001 0.000 0.210 144 K C 2.519 179.068 176.600 -0.086 0.000 1.049 144 K CA 1.399 57.569 56.287 -0.195 0.000 0.929 144 K CB -0.360 32.046 32.500 -0.156 0.000 0.714 144 K HN 0.144 nan 8.250 nan 0.000 0.440 145 Q N 0.248 120.026 119.800 -0.038 0.000 2.030 145 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 145 Q C 2.361 178.341 176.000 -0.034 0.000 0.986 145 Q CA 1.974 57.775 55.803 -0.002 0.000 0.843 145 Q CB -0.714 28.060 28.738 0.059 0.000 0.904 145 Q HN 0.310 nan 8.270 nan 0.000 0.420 146 S N 1.144 116.778 115.700 -0.109 0.000 2.359 146 S HA -0.155 4.315 4.470 -0.001 0.000 0.223 146 S C 2.002 176.604 174.600 0.003 0.000 1.039 146 S CA 1.099 59.257 58.200 -0.070 0.000 1.042 146 S CB -0.330 62.797 63.200 -0.122 0.000 0.915 146 S HN 0.153 nan 8.310 nan 0.000 0.439 147 L N 1.705 122.934 121.223 0.010 0.000 2.042 147 L HA -0.075 4.264 4.340 -0.001 0.000 0.210 147 L C 2.331 179.199 176.870 -0.002 0.000 1.076 147 L CA 1.722 56.576 54.840 0.024 0.000 0.749 147 L CB -0.907 41.158 42.059 0.009 0.000 0.893 147 L HN 0.269 nan 8.230 nan 0.000 0.432 148 K N -0.695 119.697 120.400 -0.013 0.000 2.057 148 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 148 K C 2.068 178.664 176.600 -0.008 0.000 1.049 148 K CA 1.407 57.689 56.287 -0.008 0.000 0.931 148 K CB -0.152 32.346 32.500 -0.003 0.000 0.714 148 K HN 0.263 nan 8.250 nan 0.000 0.440 149 A N 0.894 123.710 122.820 -0.007 0.000 1.933 149 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 149 A C 2.134 179.707 177.584 -0.019 0.000 1.175 149 A CA 1.782 53.813 52.037 -0.009 0.000 0.628 149 A CB -0.483 18.515 19.000 -0.004 0.000 0.814 149 A HN 0.377 nan 8.150 nan 0.000 0.444 150 M N -0.687 118.900 119.600 -0.021 0.000 2.132 150 M HA -0.138 4.341 4.480 -0.001 0.000 0.263 150 M C 2.064 178.345 176.300 -0.032 0.000 1.065 150 M CA 1.346 56.626 55.300 -0.033 0.000 1.122 150 M CB -0.282 32.298 32.600 -0.033 0.000 1.365 150 M HN 0.222 nan 8.290 nan 0.000 0.411 151 K N 0.501 120.888 120.400 -0.021 0.000 2.057 151 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 151 K C 2.050 178.636 176.600 -0.023 0.000 1.049 151 K CA 1.649 57.924 56.287 -0.021 0.000 0.931 151 K CB -0.836 31.656 32.500 -0.013 0.000 0.714 151 K HN 0.330 nan 8.250 nan 0.000 0.440 152 A N 1.687 124.495 122.820 -0.020 0.000 1.940 152 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 152 A C 2.294 179.861 177.584 -0.028 0.000 1.176 152 A CA 2.052 54.077 52.037 -0.020 0.000 0.631 152 A CB -0.560 18.431 19.000 -0.016 0.000 0.814 152 A HN 0.329 nan 8.150 nan 0.000 0.446 153 A N -1.718 121.081 122.820 -0.035 0.000 2.235 153 A HA 0.388 4.708 4.320 -0.001 0.000 0.208 153 A C 1.819 179.373 177.584 -0.050 0.000 1.172 153 A CA 1.221 53.231 52.037 -0.045 0.000 0.786 153 A CB -1.151 17.817 19.000 -0.054 0.000 0.804 153 A HN 1.958 nan 8.150 nan 0.000 0.479 154 G N -0.781 107.993 108.800 -0.043 0.000 2.143 154 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 154 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 154 G C 0.123 174.990 174.900 -0.055 0.000 0.991 154 G CA 0.307 45.380 45.100 -0.045 0.000 0.689 154 G HN 0.517 nan 8.290 nan 0.000 0.522 155 I N 0.873 121.408 120.570 -0.059 0.000 2.588 155 I HA 0.177 4.346 4.170 -0.001 0.000 0.283 155 I C 0.422 176.503 176.117 -0.059 0.000 1.119 155 I CA -0.273 60.985 61.300 -0.070 0.000 1.419 155 I CB 0.825 38.779 38.000 -0.075 0.000 1.394 155 I HN 0.078 nan 8.210 nan 0.000 0.562 156 D N 7.921 128.279 120.400 -0.070 0.000 2.422 156 D HA 0.260 4.899 4.640 -0.001 0.000 0.227 156 D C -0.284 175.979 176.300 -0.061 0.000 1.190 156 D CA -0.234 53.726 54.000 -0.066 0.000 0.905 156 D CB 0.188 40.937 40.800 -0.086 0.000 1.034 156 D HN 0.243 nan 8.370 nan 0.000 0.507 157 I N 3.265 123.818 120.570 -0.029 0.000 2.322 157 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 157 I C 1.632 177.770 176.117 0.036 0.000 1.060 157 I CA -0.337 60.965 61.300 0.004 0.000 1.309 157 I CB 1.640 39.649 38.000 0.015 0.000 1.415 157 I HN 0.511 nan 8.210 nan 0.000 0.492 158 G N 6.328 115.180 108.800 0.087 0.000 2.656 158 G HA2 0.226 4.185 3.960 -0.001 0.000 0.211 158 G HA3 0.226 4.185 3.960 -0.001 0.000 0.211 158 G C 0.326 175.363 174.900 0.228 0.000 1.137 158 G CA 0.070 45.272 45.100 0.169 0.000 0.802 158 G HN 0.497 nan 8.290 nan 0.000 0.527 159 M N 0.241 119.976 119.600 0.225 0.000 2.520 159 M HA 0.565 5.044 4.480 -0.001 0.000 0.280 159 M C -2.175 174.175 176.300 0.083 0.000 1.232 159 M CA -0.544 54.838 55.300 0.137 0.000 0.892 159 M CB 2.777 35.440 32.600 0.104 0.000 1.728 159 M HN -0.182 nan 8.290 nan 0.000 0.475 160 V N 2.538 122.495 119.914 0.073 0.000 2.638 160 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 160 V C -0.980 175.167 176.094 0.089 0.000 1.052 160 V CA -0.602 61.756 62.300 0.098 0.000 0.885 160 V CB 2.012 33.940 31.823 0.175 0.000 0.999 160 V HN 0.842 nan 8.190 nan 0.000 0.424 161 Q N 2.710 122.554 119.800 0.075 0.000 2.340 161 Q HA 0.520 4.859 4.340 -0.001 0.000 0.259 161 Q C -1.106 175.017 176.000 0.205 0.000 0.964 161 Q CA -0.441 55.394 55.803 0.053 0.000 0.900 161 Q CB 1.830 30.535 28.738 -0.055 0.000 1.228 161 Q HN 0.639 nan 8.270 nan 0.000 0.449 162 V N 4.476 124.522 119.914 0.220 0.000 2.222 162 V HA 0.543 4.662 4.120 -0.001 0.000 0.253 162 V C 0.433 176.801 176.094 0.457 0.000 1.210 162 V CA 0.480 63.045 62.300 0.442 0.000 1.079 162 V CB -0.270 31.770 31.823 0.362 0.000 1.265 162 V HN 0.968 nan 8.190 nan 0.000 0.494 163 G N 3.900 112.974 108.800 0.457 0.000 2.629 163 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 163 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 163 G C -0.923 174.029 174.900 0.086 0.000 1.232 163 G CA -0.509 44.797 45.100 0.343 0.000 0.803 163 G HN 0.813 nan 8.290 nan 0.000 0.638 164 N N 0.396 119.074 118.700 -0.036 0.000 2.504 164 N HA 0.499 5.238 4.740 -0.001 0.000 0.280 164 N C 0.205 175.550 175.510 -0.275 0.000 1.052 164 N CA -0.058 52.905 53.050 -0.145 0.000 0.887 164 N CB 0.879 39.090 38.487 -0.460 0.000 1.323 164 N HN 0.821 nan 8.380 nan 0.000 0.509 165 E N 1.151 121.009 120.200 -0.570 0.000 2.252 165 E HA -0.186 4.163 4.350 -0.001 0.000 0.218 165 E C -0.720 175.763 176.600 -0.195 0.000 1.253 165 E CA 0.930 57.016 56.400 -0.523 0.000 0.705 165 E CB -1.637 27.828 29.700 -0.391 0.000 1.172 165 E HN 0.724 nan 8.360 nan 0.000 0.369 166 T N -2.095 112.353 114.554 -0.177 0.000 3.843 166 T HA 0.216 4.565 4.350 -0.001 0.000 0.227 166 T C 0.759 175.612 174.700 0.254 0.000 1.043 166 T CA -0.486 61.629 62.100 0.026 0.000 1.012 166 T CB 0.105 69.044 68.868 0.118 0.000 1.279 166 T HN 0.061 nan 8.240 nan 0.000 0.730 167 N N 1.773 120.632 118.700 0.264 0.000 2.270 167 N HA 0.104 4.843 4.740 -0.001 0.000 0.181 167 N C 1.786 177.513 175.510 0.363 0.000 1.016 167 N CA 1.208 54.512 53.050 0.424 0.000 0.870 167 N CB -0.078 38.580 38.487 0.285 0.000 0.979 167 N HN 0.720 nan 8.380 nan 0.000 0.431 168 G N -2.174 106.710 108.800 0.140 0.000 3.651 168 G HA2 0.539 4.499 3.960 -0.001 0.000 0.267 168 G HA3 0.539 4.499 3.960 -0.001 0.000 0.267 168 G C 0.164 175.002 174.900 -0.104 0.000 1.009 168 G CA 0.244 45.380 45.100 0.059 0.000 0.866 168 G HN 0.486 nan 8.290 nan 0.000 0.488 169 G N -0.628 108.075 108.800 -0.163 0.000 2.356 169 G HA2 0.552 4.511 3.960 -0.001 0.000 0.294 169 G HA3 0.552 4.511 3.960 -0.001 0.000 0.294 169 G C -2.598 172.208 174.900 -0.156 0.000 1.423 169 G CA -0.591 44.391 45.100 -0.196 0.000 0.806 169 G HN 0.906 nan 8.290 nan 0.000 0.527 170 L N -0.469 120.671 121.223 -0.140 0.000 2.676 170 L HA 0.712 5.051 4.340 -0.001 0.000 0.262 170 L C 0.560 177.440 176.870 0.017 0.000 0.932 170 L CA 1.030 55.829 54.840 -0.068 0.000 0.932 170 L CB 1.375 43.293 42.059 -0.236 0.000 1.355 170 L HN 2.798 nan 8.230 nan 0.000 0.421 171 A N 3.726 126.627 122.820 0.135 0.000 2.687 171 A HA 0.241 4.560 4.320 -0.001 0.000 0.299 171 A C 1.725 179.411 177.584 0.170 0.000 1.497 171 A CA 1.685 53.850 52.037 0.214 0.000 0.751 171 A CB -2.190 17.010 19.000 0.333 0.000 1.048 171 A HN 2.746 nan 8.150 nan 0.000 0.464 172 G N -2.204 106.660 108.800 0.107 0.000 2.205 172 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.261 172 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.261 172 G C -0.036 174.893 174.900 0.048 0.000 0.980 172 G CA 1.123 46.269 45.100 0.078 0.000 0.632 172 G HN 1.307 nan 8.290 nan 0.000 0.533 173 E N 0.142 120.359 120.200 0.028 0.000 2.216 173 E HA 0.659 5.009 4.350 -0.001 0.000 0.279 173 E C 1.265 177.800 176.600 -0.107 0.000 0.997 173 E CA 0.302 56.688 56.400 -0.023 0.000 0.817 173 E CB 1.295 30.997 29.700 0.003 0.000 1.096 173 E HN 0.389 nan 8.360 nan 0.000 0.393 174 T N -1.019 113.465 114.554 -0.117 0.000 3.004 174 T HA 0.137 4.486 4.350 -0.001 0.000 0.266 174 T C 0.154 174.759 174.700 -0.158 0.000 0.986 174 T CA -0.411 61.605 62.100 -0.142 0.000 0.902 174 T CB 0.040 68.871 68.868 -0.063 0.000 1.118 174 T HN 0.279 nan 8.240 nan 0.000 0.522 175 D N 0.176 120.490 120.400 -0.144 0.000 2.295 175 D HA 0.231 4.870 4.640 -0.001 0.000 0.248 175 D C 0.367 176.592 176.300 -0.124 0.000 1.154 175 D CA -0.711 53.244 54.000 -0.076 0.000 0.857 175 D CB 0.542 41.289 40.800 -0.090 0.000 1.117 175 D HN 0.250 nan 8.370 nan 0.000 0.468 176 W N 3.269 124.541 121.300 -0.047 0.000 2.331 176 W HA -0.160 4.499 4.660 -0.001 0.000 0.291 176 W C 2.324 178.651 176.519 -0.321 0.000 1.214 176 W CA 1.181 58.454 57.345 -0.120 0.000 1.228 176 W CB -0.234 29.201 29.460 -0.041 0.000 1.135 176 W HN 0.660 nan 8.180 nan 0.000 0.537 177 A N 0.086 122.868 122.820 -0.064 0.000 1.933 177 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 177 A C 1.941 179.473 177.584 -0.087 0.000 1.175 177 A CA 1.705 53.700 52.037 -0.070 0.000 0.628 177 A CB -0.502 18.565 19.000 0.111 0.000 0.814 177 A HN 0.292 nan 8.150 nan 0.000 0.444 178 K N -1.016 119.266 120.400 -0.196 0.000 2.116 178 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 178 K C 2.067 178.605 176.600 -0.103 0.000 1.052 178 K CA 1.221 57.332 56.287 -0.293 0.000 0.952 178 K CB -0.231 31.859 32.500 -0.683 0.000 0.729 178 K HN 0.494 nan 8.250 nan 0.000 0.446 179 M N 0.512 119.954 119.600 -0.264 0.000 2.117 179 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 179 M C 2.213 178.183 176.300 -0.550 0.000 1.065 179 M CA 1.499 56.488 55.300 -0.519 0.000 1.114 179 M CB -0.315 31.834 32.600 -0.753 0.000 1.361 179 M HN -0.006 nan 8.290 nan 0.000 0.408 180 S N 0.254 115.852 115.700 -0.171 0.000 2.370 180 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 180 S C 1.858 176.506 174.600 0.081 0.000 1.033 180 S CA 1.245 59.509 58.200 0.106 0.000 1.011 180 S CB -0.362 62.893 63.200 0.091 0.000 0.852 180 S HN 0.521 nan 8.310 nan 0.000 0.457 181 Q N 0.306 120.140 119.800 0.056 0.000 2.167 181 Q HA 0.040 4.379 4.340 -0.001 0.000 0.202 181 Q C 2.092 178.118 176.000 0.044 0.000 0.970 181 Q CA 0.824 56.692 55.803 0.108 0.000 0.855 181 Q CB -0.277 28.600 28.738 0.231 0.000 0.911 181 Q HN 0.496 nan 8.270 nan 0.000 0.438 182 L N -0.713 120.478 121.223 -0.052 0.000 2.109 182 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 182 L C 1.998 178.804 176.870 -0.107 0.000 1.086 182 L CA 0.656 55.390 54.840 -0.176 0.000 0.760 182 L CB -0.299 41.588 42.059 -0.287 0.000 0.910 182 L HN 0.165 nan 8.230 nan 0.000 0.437 183 F N 0.567 120.500 119.950 -0.027 0.000 2.102 183 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 183 F C 2.515 178.325 175.800 0.018 0.000 1.105 183 F CA 1.076 59.071 58.000 -0.009 0.000 1.239 183 F CB -0.917 38.086 39.000 0.005 0.000 0.991 183 F HN 0.151 nan 8.300 nan 0.000 0.474 184 N N 0.114 118.952 118.700 0.230 0.000 2.244 184 N HA -0.097 4.643 4.740 -0.001 0.000 0.183 184 N C 2.030 177.615 175.510 0.124 0.000 1.016 184 N CA 1.161 54.313 53.050 0.170 0.000 0.866 184 N CB -0.479 38.104 38.487 0.159 0.000 0.980 184 N HN 0.257 nan 8.380 nan 0.000 0.430 185 A N 0.770 123.638 122.820 0.079 0.000 1.877 185 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 185 A C 2.382 179.984 177.584 0.029 0.000 1.186 185 A CA 1.954 54.037 52.037 0.076 0.000 0.620 185 A CB -1.186 17.800 19.000 -0.024 0.000 0.822 185 A HN 0.343 nan 8.150 nan 0.000 0.443 186 G N -1.096 107.695 108.800 -0.015 0.000 2.402 186 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 186 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 186 G C 1.925 176.829 174.900 0.008 0.000 1.162 186 G CA 1.476 46.563 45.100 -0.021 0.000 0.777 186 G HN 0.551 nan 8.290 nan 0.000 0.539 187 S N 0.134 115.880 115.700 0.078 0.000 2.353 187 S HA -0.248 4.221 4.470 -0.001 0.000 0.222 187 S C 2.404 177.026 174.600 0.036 0.000 1.035 187 S CA 2.165 60.417 58.200 0.086 0.000 1.025 187 S CB -0.431 62.850 63.200 0.135 0.000 0.902 187 S HN 0.580 nan 8.310 nan 0.000 0.440 188 Q N 0.574 120.399 119.800 0.041 0.000 2.077 188 Q HA -0.143 4.196 4.340 -0.001 0.000 0.206 188 Q C 2.110 178.045 176.000 -0.109 0.000 0.989 188 Q CA 2.002 57.825 55.803 0.032 0.000 0.853 188 Q CB -0.681 28.146 28.738 0.149 0.000 0.907 188 Q HN 0.629 nan 8.270 nan 0.000 0.418 189 A N -0.015 122.605 122.820 -0.334 0.000 1.892 189 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 189 A C 2.262 179.721 177.584 -0.208 0.000 1.188 189 A CA 1.878 53.615 52.037 -0.500 0.000 0.631 189 A CB -0.979 17.662 19.000 -0.598 0.000 0.822 189 A HN 0.333 nan 8.150 nan 0.000 0.447 190 V N -0.365 119.485 119.914 -0.107 0.000 2.261 190 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 190 V C 2.642 178.729 176.094 -0.010 0.000 1.047 190 V CA 2.333 64.618 62.300 -0.026 0.000 1.015 190 V CB -0.889 30.953 31.823 0.030 0.000 0.642 190 V HN 0.460 nan 8.190 nan 0.000 0.446 191 R N 0.405 120.905 120.500 0.001 0.000 2.103 191 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 191 R C 2.211 178.518 176.300 0.012 0.000 1.142 191 R CA 1.674 57.786 56.100 0.020 0.000 0.960 191 R CB -0.565 29.758 30.300 0.038 0.000 0.858 191 R HN 0.656 nan 8.270 nan 0.000 0.439 192 E N -1.494 118.703 120.200 -0.005 0.000 2.274 192 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 192 E C 1.470 178.068 176.600 -0.003 0.000 0.996 192 E CA 1.335 57.739 56.400 0.006 0.000 0.840 192 E CB 0.168 29.876 29.700 0.012 0.000 0.772 192 E HN 0.325 nan 8.360 nan 0.000 0.491 193 T N 0.005 114.547 114.554 -0.020 0.000 2.809 193 T HA -0.064 4.285 4.350 -0.001 0.000 0.260 193 T C 0.451 175.152 174.700 0.002 0.000 1.039 193 T CA 0.943 63.035 62.100 -0.013 0.000 1.141 193 T CB 0.182 69.037 68.868 -0.022 0.000 0.869 193 T HN 0.021 nan 8.240 nan 0.000 0.437 194 D N -0.697 119.708 120.400 0.008 0.000 2.614 194 D HA 0.235 4.874 4.640 -0.001 0.000 0.203 194 D C 0.352 176.665 176.300 0.022 0.000 1.312 194 D CA -0.224 53.785 54.000 0.015 0.000 0.889 194 D CB 1.351 42.160 40.800 0.015 0.000 1.615 194 D HN -0.130 nan 8.370 nan 0.000 0.567 195 S N 2.296 118.009 115.700 0.022 0.000 2.400 195 S HA -0.131 4.338 4.470 -0.001 0.000 0.232 195 S C 1.463 176.081 174.600 0.030 0.000 1.025 195 S CA 0.801 59.017 58.200 0.026 0.000 0.993 195 S CB -0.036 63.178 63.200 0.024 0.000 0.808 195 S HN 0.544 nan 8.310 nan 0.000 0.478 196 N N 0.953 119.670 118.700 0.028 0.000 2.494 196 N HA 0.107 4.846 4.740 -0.001 0.000 0.182 196 N C 0.333 175.869 175.510 0.044 0.000 1.076 196 N CA 0.352 53.421 53.050 0.033 0.000 0.908 196 N CB -0.115 38.389 38.487 0.027 0.000 0.967 196 N HN 0.430 nan 8.380 nan 0.000 0.449 197 I N 1.968 122.565 120.570 0.046 0.000 2.556 197 I HA 0.004 4.174 4.170 -0.001 0.000 0.284 197 I C 0.401 176.557 176.117 0.065 0.000 1.114 197 I CA -0.182 61.155 61.300 0.061 0.000 1.418 197 I CB 0.616 38.650 38.000 0.056 0.000 1.394 197 I HN -0.182 nan 8.210 nan 0.000 0.552 198 L N 6.957 128.227 121.223 0.078 0.000 2.349 198 L HA 0.286 4.625 4.340 -0.001 0.000 0.275 198 L C -0.211 176.704 176.870 0.075 0.000 1.115 198 L CA -0.492 54.390 54.840 0.070 0.000 0.820 198 L CB 1.207 43.306 42.059 0.066 0.000 1.135 198 L HN 0.312 nan 8.230 nan 0.000 0.445 199 V N 3.307 123.271 119.914 0.083 0.000 2.383 199 V HA 0.609 4.728 4.120 -0.001 0.000 0.275 199 V C 0.325 176.493 176.094 0.123 0.000 1.036 199 V CA -0.335 62.029 62.300 0.106 0.000 0.889 199 V CB 1.286 33.186 31.823 0.128 0.000 0.985 199 V HN 0.868 nan 8.190 nan 0.000 0.459 200 A N 6.289 129.158 122.820 0.083 0.000 2.365 200 A HA 0.903 5.223 4.320 -0.001 0.000 0.318 200 A C -1.002 176.548 177.584 -0.057 0.000 1.091 200 A CA -0.633 51.435 52.037 0.052 0.000 0.763 200 A CB 1.207 20.198 19.000 -0.015 0.000 1.248 200 A HN 0.756 nan 8.150 nan 0.000 0.442 201 L N 2.186 123.305 121.223 -0.175 0.000 2.329 201 L HA 0.435 4.774 4.340 -0.001 0.000 0.279 201 L C -0.119 176.358 176.870 -0.656 0.000 1.014 201 L CA -0.447 54.072 54.840 -0.534 0.000 0.814 201 L CB 1.770 43.337 42.059 -0.819 0.000 1.257 201 L HN 0.907 nan 8.230 nan 0.000 0.424 202 H N 3.167 121.685 119.070 -0.920 0.000 2.481 202 H HA 0.554 5.110 4.556 -0.001 0.000 0.333 202 H C -1.514 173.150 175.328 -1.106 0.000 1.066 202 H CA -0.589 54.991 56.048 -0.780 0.000 1.209 202 H CB 1.224 30.744 29.762 -0.403 0.000 1.445 202 H HN 0.359 nan 8.280 nan 0.000 0.488 203 F N 1.469 121.258 119.950 -0.269 0.000 2.640 203 F HA 0.429 4.955 4.527 -0.001 0.000 0.324 203 F C 0.450 176.187 175.800 -0.106 0.000 1.077 203 F CA -0.621 57.206 58.000 -0.290 0.000 0.965 203 F CB 2.286 41.039 39.000 -0.412 0.000 1.351 203 F HN 0.405 nan 8.300 nan 0.000 0.487 204 T N -0.879 113.823 114.554 0.246 0.000 2.778 204 T HA 0.418 4.767 4.350 -0.001 0.000 0.293 204 T C -1.393 173.438 174.700 0.217 0.000 1.144 204 T CA -0.781 61.429 62.100 0.182 0.000 1.010 204 T CB 0.944 69.814 68.868 0.004 0.000 1.325 204 T HN 0.668 nan 8.240 nan 0.000 0.515 205 N N 1.263 119.865 118.700 -0.163 0.000 2.726 205 N HA -0.107 4.633 4.740 -0.001 0.000 0.253 205 N C -2.320 173.099 175.510 -0.151 0.000 1.059 205 N CA 0.583 53.574 53.050 -0.098 0.000 0.701 205 N CB -0.162 38.366 38.487 0.068 0.000 0.899 205 N HN 0.426 nan 8.380 nan 0.000 0.548 206 P HA -0.143 nan 4.420 nan 0.000 0.226 206 P C 0.599 177.718 177.300 -0.301 0.000 1.153 206 P CA 1.286 63.968 63.100 -0.697 0.000 0.777 206 P CB 0.231 31.702 31.700 -0.381 0.000 0.794 207 E N -0.195 119.968 120.200 -0.061 0.000 2.268 207 E HA -0.044 4.306 4.350 -0.001 0.000 0.195 207 E C 0.561 177.153 176.600 -0.014 0.000 0.995 207 E CA 0.590 56.999 56.400 0.015 0.000 0.836 207 E CB -1.898 27.870 29.700 0.113 0.000 0.763 207 E HN 0.096 nan 8.360 nan 0.000 0.491 208 T N 1.681 116.213 114.554 -0.037 0.000 2.761 208 T HA 0.056 4.405 4.350 -0.001 0.000 0.287 208 T C 0.092 174.773 174.700 -0.032 0.000 0.931 208 T CA -0.059 62.029 62.100 -0.020 0.000 1.164 208 T CB 0.508 69.375 68.868 -0.002 0.000 0.876 208 T HN 0.147 nan 8.240 nan 0.000 0.534 209 S N 3.293 118.985 115.700 -0.015 0.000 2.811 209 S HA 0.252 4.721 4.470 -0.001 0.000 0.325 209 S C 1.709 176.311 174.600 0.003 0.000 1.224 209 S CA 0.812 59.007 58.200 -0.008 0.000 1.125 209 S CB -0.827 62.371 63.200 -0.002 0.000 0.867 209 S HN 1.160 nan 8.310 nan 0.000 0.512 210 G N 4.951 113.762 108.800 0.018 0.000 2.245 210 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.264 210 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.264 210 G C 0.972 175.940 174.900 0.114 0.000 0.985 210 G CA 0.839 45.975 45.100 0.060 0.000 0.625 210 G HN 0.780 nan 8.290 nan 0.000 0.536 211 R N -0.519 120.036 120.500 0.092 0.000 2.132 211 R HA -0.194 4.145 4.340 -0.001 0.000 0.233 211 R C 2.217 178.728 176.300 0.352 0.000 1.125 211 R CA 2.487 58.697 56.100 0.183 0.000 0.914 211 R CB -0.579 29.821 30.300 0.167 0.000 0.845 211 R HN 0.409 nan 8.270 nan 0.000 0.431 212 Y N 0.276 120.634 120.300 0.098 0.000 2.193 212 Y HA -0.159 4.390 4.550 -0.001 0.000 0.285 212 Y C 2.461 178.342 175.900 -0.032 0.000 1.166 212 Y CA 0.823 58.965 58.100 0.070 0.000 1.181 212 Y CB -1.062 37.416 38.460 0.030 0.000 0.976 212 Y HN 0.366 nan 8.280 nan 0.000 0.520 213 A N -1.222 121.706 122.820 0.179 0.000 1.930 213 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 213 A C 2.188 179.830 177.584 0.097 0.000 1.175 213 A CA 1.358 53.463 52.037 0.113 0.000 0.627 213 A CB -1.300 17.765 19.000 0.108 0.000 0.815 213 A HN 0.647 nan 8.150 nan 0.000 0.443 214 W N 0.598 121.867 121.300 -0.052 0.000 2.407 214 W HA -0.086 4.574 4.660 -0.001 0.000 0.305 214 W C 1.765 178.134 176.519 -0.251 0.000 1.196 214 W CA 1.750 59.020 57.345 -0.126 0.000 1.311 214 W CB -0.165 29.213 29.460 -0.136 0.000 1.135 214 W HN 0.268 nan 8.180 nan 0.000 0.514 215 I N 0.877 121.420 120.570 -0.044 0.000 2.163 215 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 215 I C 2.611 178.450 176.117 -0.464 0.000 1.085 215 I CA 1.551 62.598 61.300 -0.422 0.000 1.347 215 I CB -1.219 36.538 38.000 -0.404 0.000 1.044 215 I HN 0.100 nan 8.210 nan 0.000 0.408 216 A N 0.537 123.178 122.820 -0.298 0.000 1.908 216 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 216 A C 2.221 179.367 177.584 -0.730 0.000 1.181 216 A CA 2.184 53.957 52.037 -0.441 0.000 0.627 216 A CB -0.554 18.183 19.000 -0.438 0.000 0.818 216 A HN 0.440 nan 8.150 nan 0.000 0.445 217 E N -0.271 119.632 120.200 -0.494 0.000 2.072 217 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 217 E C 1.995 178.397 176.600 -0.330 0.000 0.985 217 E CA 2.048 58.268 56.400 -0.300 0.000 0.801 217 E CB -0.732 28.866 29.700 -0.171 0.000 0.750 217 E HN 0.472 nan 8.360 nan 0.000 0.452 218 T N 1.043 115.214 114.554 -0.639 0.000 2.708 218 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 218 T C 1.844 176.427 174.700 -0.196 0.000 1.037 218 T CA 1.346 63.086 62.100 -0.600 0.000 1.146 218 T CB -0.323 67.744 68.868 -1.335 0.000 0.865 218 T HN 0.129 nan 8.240 nan 0.000 0.435 219 L N 0.430 121.513 121.223 -0.233 0.000 2.081 219 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 219 L C 2.661 179.561 176.870 0.050 0.000 1.080 219 L CA 1.577 56.393 54.840 -0.039 0.000 0.754 219 L CB -0.685 41.307 42.059 -0.112 0.000 0.893 219 L HN 0.473 nan 8.230 nan 0.000 0.433 220 H N 1.656 120.661 119.070 -0.108 0.000 2.326 220 H HA -0.152 4.403 4.556 -0.001 0.000 0.301 220 H C 2.313 177.676 175.328 0.059 0.000 1.081 220 H CA 1.890 57.938 56.048 -0.001 0.000 1.334 220 H CB 0.121 29.876 29.762 -0.011 0.000 1.385 220 H HN 0.366 nan 8.280 nan 0.000 0.504 221 R N -0.377 120.139 120.500 0.028 0.000 2.280 221 R HA -0.077 4.262 4.340 -0.001 0.000 0.207 221 R C 0.552 176.752 176.300 -0.166 0.000 1.043 221 R CA 1.352 57.409 56.100 -0.071 0.000 1.006 221 R CB -0.491 29.792 30.300 -0.028 0.000 0.885 221 R HN 0.348 nan 8.270 nan 0.000 0.467 222 H N 0.617 119.631 119.070 -0.093 0.000 2.520 222 H HA 0.085 4.641 4.556 -0.001 0.000 0.284 222 H C -0.658 174.356 175.328 -0.522 0.000 1.037 222 H CA 0.298 56.228 56.048 -0.197 0.000 1.168 222 H CB -0.225 29.473 29.762 -0.108 0.000 1.497 222 H HN 0.595 nan 8.280 nan 0.000 0.547 223 H N -1.854 117.230 119.070 0.023 0.000 2.496 223 H HA -0.146 4.409 4.556 -0.001 0.000 0.323 223 H C -1.061 174.337 175.328 0.117 0.000 1.054 223 H CA 0.105 56.161 56.048 0.013 0.000 1.095 223 H CB -2.600 27.148 29.762 -0.022 0.000 1.595 223 H HN 0.065 nan 8.280 nan 0.000 0.388 224 V N 1.313 121.307 119.914 0.132 0.000 2.461 224 V HA 0.082 4.201 4.120 -0.001 0.000 0.275 224 V C 0.878 177.152 176.094 0.300 0.000 1.047 224 V CA 0.124 62.541 62.300 0.195 0.000 0.955 224 V CB 1.388 33.312 31.823 0.168 0.000 0.988 224 V HN 0.724 nan 8.190 nan 0.000 0.471 225 D N 5.360 125.920 120.400 0.266 0.000 2.393 225 D HA 0.370 5.009 4.640 -0.001 0.000 0.232 225 D C -0.719 175.760 176.300 0.297 0.000 1.192 225 D CA -0.075 54.072 54.000 0.246 0.000 0.882 225 D CB 0.093 40.999 40.800 0.176 0.000 1.038 225 D HN 0.490 nan 8.370 nan 0.000 0.499 226 Y N 0.714 121.055 120.300 0.068 0.000 2.615 226 Y HA 0.504 5.053 4.550 -0.001 0.000 0.341 226 Y C -0.252 175.687 175.900 0.065 0.000 1.089 226 Y CA -1.133 56.996 58.100 0.049 0.000 1.049 226 Y CB 1.054 39.518 38.460 0.007 0.000 1.296 226 Y HN 0.037 nan 8.280 nan 0.000 0.470 227 D N 0.601 120.975 120.400 -0.044 0.000 2.463 227 D HA 0.159 4.799 4.640 -0.001 0.000 0.237 227 D C -0.345 175.906 176.300 -0.081 0.000 1.013 227 D CA 0.762 54.691 54.000 -0.118 0.000 0.910 227 D CB 1.205 42.001 40.800 -0.007 0.000 1.080 227 D HN 0.272 nan 8.370 nan 0.000 0.498 228 V N 1.798 121.769 119.914 0.096 0.000 2.459 228 V HA 0.282 4.401 4.120 -0.001 0.000 0.295 228 V C -0.869 175.443 176.094 0.363 0.000 1.029 228 V CA -0.903 61.498 62.300 0.168 0.000 0.874 228 V CB 2.047 33.929 31.823 0.098 0.000 0.985 228 V HN -0.038 nan 8.190 nan 0.000 0.438 229 F N 4.847 124.951 119.950 0.257 0.000 2.335 229 F HA 0.728 5.254 4.527 -0.001 0.000 0.365 229 F C 0.517 176.417 175.800 0.167 0.000 1.122 229 F CA -0.592 57.595 58.000 0.311 0.000 1.151 229 F CB 0.339 39.511 39.000 0.286 0.000 1.282 229 F HN 0.595 nan 8.300 nan 0.000 0.513 230 A N 4.117 126.912 122.820 -0.042 0.000 2.303 230 A HA 0.691 5.011 4.320 -0.001 0.000 0.317 230 A C -0.417 177.216 177.584 0.082 0.000 1.149 230 A CA -0.346 51.699 52.037 0.013 0.000 0.822 230 A CB 1.029 19.951 19.000 -0.131 0.000 1.131 230 A HN 0.678 nan 8.150 nan 0.000 0.493 231 S N 0.764 116.605 115.700 0.235 0.000 2.569 231 S HA 0.682 5.151 4.470 -0.001 0.000 0.280 231 S C -0.289 174.521 174.600 0.350 0.000 1.111 231 S CA -0.439 57.990 58.200 0.381 0.000 0.887 231 S CB 1.500 65.038 63.200 0.564 0.000 1.095 231 S HN 0.799 nan 8.310 nan 0.000 0.476 232 S N 2.019 117.952 115.700 0.390 0.000 2.616 232 S HA 0.590 5.060 4.470 -0.001 0.000 0.277 232 S C -1.601 173.139 174.600 0.233 0.000 1.234 232 S CA -0.282 58.082 58.200 0.274 0.000 1.028 232 S CB 0.764 64.145 63.200 0.302 0.000 0.988 232 S HN 0.637 nan 8.310 nan 0.000 0.522 233 Y N 2.446 122.708 120.300 -0.062 0.000 2.359 233 Y HA 0.387 4.936 4.550 -0.001 0.000 0.336 233 Y C -2.121 173.666 175.900 -0.188 0.000 1.098 233 Y CA -0.772 57.367 58.100 0.065 0.000 1.272 233 Y CB 0.296 38.780 38.460 0.040 0.000 1.112 233 Y HN 0.626 nan 8.280 nan 0.000 0.481 234 Y N 7.712 127.807 120.300 -0.341 0.000 2.417 234 Y HA 0.337 4.887 4.550 -0.001 0.000 0.336 234 Y C -1.613 173.489 175.900 -1.331 0.000 0.961 234 Y CA -2.746 54.829 58.100 -0.875 0.000 1.215 234 Y CB 1.067 39.135 38.460 -0.654 0.000 1.120 234 Y HN 0.424 nan 8.280 nan 0.000 0.499 235 P HA -0.258 nan 4.420 nan 0.000 0.217 235 P C 0.870 177.816 177.300 -0.591 0.000 1.148 235 P CA 1.758 64.379 63.100 -0.798 0.000 0.834 235 P CB -0.115 31.370 31.700 -0.359 0.000 0.783 236 F N -4.292 115.419 119.950 -0.398 0.000 2.816 236 F HA 0.152 4.678 4.527 -0.001 0.000 0.302 236 F C 1.502 177.045 175.800 -0.427 0.000 1.178 236 F CA -0.454 57.267 58.000 -0.465 0.000 1.421 236 F CB -1.262 37.332 39.000 -0.677 0.000 1.114 236 F HN -0.029 nan 8.300 nan 0.000 0.573 237 W N -1.239 119.954 121.300 -0.178 0.000 3.184 237 W HA 0.176 4.835 4.660 -0.001 0.000 0.182 237 W C 0.712 177.146 176.519 -0.142 0.000 0.992 237 W CA -0.223 57.008 57.345 -0.190 0.000 1.342 237 W CB -0.764 28.503 29.460 -0.322 0.000 0.673 237 W HN 0.155 nan 8.180 nan 0.000 0.830 238 H N 0.610 119.766 119.070 0.143 0.000 2.704 238 H HA 0.440 4.996 4.556 -0.001 0.000 0.315 238 H C 1.372 176.802 175.328 0.170 0.000 1.117 238 H CA 0.389 56.505 56.048 0.114 0.000 1.129 238 H CB -0.291 29.517 29.762 0.078 0.000 1.439 238 H HN 0.038 nan 8.280 nan 0.000 0.528 239 G N 1.206 110.144 108.800 0.229 0.000 2.692 239 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.248 239 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.248 239 G C 0.420 175.474 174.900 0.257 0.000 1.340 239 G CA -0.199 45.023 45.100 0.202 0.000 0.896 239 G HN 0.536 nan 8.290 nan 0.000 0.570 240 T N -1.520 113.142 114.554 0.179 0.000 2.813 240 T HA 0.539 4.888 4.350 -0.001 0.000 0.297 240 T C 1.884 176.649 174.700 0.108 0.000 1.036 240 T CA 0.254 62.441 62.100 0.144 0.000 1.044 240 T CB 1.010 69.921 68.868 0.072 0.000 0.993 240 T HN 0.848 nan 8.240 nan 0.000 0.535 241 L N 0.627 121.866 121.223 0.027 0.000 2.217 241 L HA 0.095 4.434 4.340 -0.001 0.000 0.211 241 L C 2.912 179.728 176.870 -0.090 0.000 1.107 241 L CA 1.120 55.880 54.840 -0.133 0.000 0.783 241 L CB -0.489 41.504 42.059 -0.109 0.000 0.919 241 L HN 0.829 nan 8.230 nan 0.000 0.442 242 K N 0.804 121.185 120.400 -0.031 0.000 2.057 242 K HA -0.244 4.075 4.320 -0.001 0.000 0.207 242 K C 1.918 178.507 176.600 -0.018 0.000 1.049 242 K CA 1.944 58.218 56.287 -0.021 0.000 0.931 242 K CB -0.050 32.447 32.500 -0.005 0.000 0.714 242 K HN 0.205 nan 8.250 nan 0.000 0.440 243 N N 0.404 119.101 118.700 -0.005 0.000 2.106 243 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 243 N C 1.835 177.334 175.510 -0.018 0.000 1.029 243 N CA 1.126 54.175 53.050 -0.002 0.000 0.848 243 N CB -0.211 38.288 38.487 0.020 0.000 1.007 243 N HN 0.196 nan 8.380 nan 0.000 0.423 244 L N 0.704 121.902 121.223 -0.040 0.000 1.990 244 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 244 L C 2.022 178.877 176.870 -0.025 0.000 1.072 244 L CA 2.046 56.849 54.840 -0.062 0.000 0.755 244 L CB -1.361 40.537 42.059 -0.268 0.000 0.889 244 L HN 0.241 nan 8.230 nan 0.000 0.432 245 T N -1.463 113.063 114.554 -0.047 0.000 2.759 245 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 245 T C 2.086 176.788 174.700 0.004 0.000 1.042 245 T CA 1.498 63.590 62.100 -0.014 0.000 1.140 245 T CB -0.377 68.477 68.868 -0.023 0.000 0.864 245 T HN 0.502 nan 8.240 nan 0.000 0.455 246 S N 0.222 115.919 115.700 -0.004 0.000 2.345 246 S HA -0.078 4.391 4.470 -0.001 0.000 0.220 246 S C 2.186 176.791 174.600 0.007 0.000 1.031 246 S CA 1.221 59.421 58.200 -0.001 0.000 0.996 246 S CB -0.601 62.596 63.200 -0.005 0.000 0.882 246 S HN 0.278 nan 8.310 nan 0.000 0.445 247 V N 1.655 121.577 119.914 0.013 0.000 2.427 247 V HA -0.015 4.104 4.120 -0.001 0.000 0.248 247 V C 2.128 178.261 176.094 0.065 0.000 1.051 247 V CA 1.756 64.077 62.300 0.034 0.000 1.048 247 V CB -0.408 31.413 31.823 -0.004 0.000 0.666 247 V HN 0.568 nan 8.190 nan 0.000 0.456 248 L N -0.618 120.658 121.223 0.089 0.000 2.217 248 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 248 L C 2.456 179.343 176.870 0.028 0.000 1.107 248 L CA 1.677 56.565 54.840 0.081 0.000 0.783 248 L CB -0.691 41.452 42.059 0.141 0.000 0.919 248 L HN 0.337 nan 8.230 nan 0.000 0.442 249 T N -1.555 113.012 114.554 0.021 0.000 2.904 249 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 249 T C 2.179 176.872 174.700 -0.012 0.000 1.059 249 T CA 1.247 63.352 62.100 0.008 0.000 1.137 249 T CB 0.112 68.983 68.868 0.006 0.000 0.879 249 T HN 0.164 nan 8.240 nan 0.000 0.467 250 S N 0.668 116.358 115.700 -0.017 0.000 2.353 250 S HA -0.114 4.355 4.470 -0.001 0.000 0.222 250 S C 2.231 176.811 174.600 -0.033 0.000 1.035 250 S CA 1.135 59.316 58.200 -0.031 0.000 1.025 250 S CB -0.484 62.707 63.200 -0.014 0.000 0.902 250 S HN 0.282 nan 8.310 nan 0.000 0.440 251 V N 2.002 121.891 119.914 -0.040 0.000 2.287 251 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 251 V C 2.629 178.751 176.094 0.047 0.000 1.053 251 V CA 1.854 64.147 62.300 -0.011 0.000 1.027 251 V CB -1.305 30.280 31.823 -0.396 0.000 0.646 251 V HN 0.566 nan 8.190 nan 0.000 0.447 252 A N 0.048 122.872 122.820 0.006 0.000 1.851 252 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 252 A C 2.037 179.618 177.584 -0.005 0.000 1.195 252 A CA 2.208 54.259 52.037 0.023 0.000 0.622 252 A CB -0.752 18.263 19.000 0.025 0.000 0.831 252 A HN 0.533 nan 8.150 nan 0.000 0.444 253 D N -0.757 119.622 120.400 -0.035 0.000 2.097 253 D HA -0.076 4.563 4.640 -0.001 0.000 0.195 253 D C 2.059 178.277 176.300 -0.137 0.000 0.989 253 D CA 1.903 55.863 54.000 -0.067 0.000 0.827 253 D CB -0.695 40.066 40.800 -0.064 0.000 0.966 253 D HN 0.415 nan 8.370 nan 0.000 0.456 254 T N -0.571 113.850 114.554 -0.222 0.000 2.904 254 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 254 T C 1.087 175.348 174.700 -0.732 0.000 1.059 254 T CA 0.888 62.686 62.100 -0.504 0.000 1.137 254 T CB -0.103 68.352 68.868 -0.689 0.000 0.879 254 T HN 0.217 nan 8.240 nan 0.000 0.467 255 Y N -0.136 120.125 120.300 -0.064 0.000 2.500 255 Y HA 0.452 5.001 4.550 -0.001 0.000 0.246 255 Y C 1.598 177.477 175.900 -0.035 0.000 1.146 255 Y CA -0.783 57.292 58.100 -0.041 0.000 1.230 255 Y CB 0.188 38.647 38.460 -0.001 0.000 1.214 255 Y HN 0.213 nan 8.280 nan 0.000 0.526 256 G N 1.430 110.253 108.800 0.038 0.000 2.323 256 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.292 256 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.292 256 G C -0.034 174.873 174.900 0.012 0.000 1.040 256 G CA 0.080 45.191 45.100 0.017 0.000 0.942 256 G HN 0.063 nan 8.290 nan 0.000 0.506 257 K N -0.361 120.055 120.400 0.026 0.000 2.211 257 K HA 0.560 4.879 4.320 -0.001 0.000 0.237 257 K C 0.607 177.225 176.600 0.030 0.000 1.002 257 K CA -0.798 55.479 56.287 -0.017 0.000 0.885 257 K CB 1.184 33.671 32.500 -0.022 0.000 1.136 257 K HN 0.141 nan 8.250 nan 0.000 0.448 258 K N 0.929 121.347 120.400 0.031 0.000 2.098 258 K HA 0.426 4.745 4.320 -0.001 0.000 0.257 258 K C 0.155 176.825 176.600 0.116 0.000 0.999 258 K CA -0.610 55.709 56.287 0.053 0.000 0.924 258 K CB 1.215 33.734 32.500 0.032 0.000 1.028 258 K HN 0.494 nan 8.250 nan 0.000 0.466 259 V N -1.614 118.366 119.914 0.111 0.000 3.078 259 V HA 0.776 4.896 4.120 -0.001 0.000 0.311 259 V C -0.554 175.609 176.094 0.115 0.000 1.138 259 V CA -1.110 61.294 62.300 0.173 0.000 1.007 259 V CB 1.869 33.802 31.823 0.183 0.000 1.045 259 V HN 1.008 nan 8.190 nan 0.000 0.432 260 M N 1.076 120.763 119.600 0.146 0.000 3.012 260 M HA 0.797 5.276 4.480 -0.001 0.000 0.272 260 M C -2.166 174.218 176.300 0.141 0.000 1.187 260 M CA -0.792 54.564 55.300 0.093 0.000 0.813 260 M CB 1.892 34.509 32.600 0.028 0.000 1.626 260 M HN 0.390 nan 8.290 nan 0.000 0.507 261 V N 1.946 121.944 119.914 0.140 0.000 2.347 261 V HA 0.630 4.750 4.120 -0.001 0.000 0.280 261 V C 0.775 176.963 176.094 0.157 0.000 1.021 261 V CA 0.199 62.596 62.300 0.161 0.000 0.847 261 V CB 1.028 32.957 31.823 0.177 0.000 0.990 261 V HN 1.015 nan 8.190 nan 0.000 0.444 262 A N 4.341 127.169 122.820 0.013 0.000 2.178 262 A HA 0.277 4.596 4.320 -0.001 0.000 0.211 262 A C 0.684 178.257 177.584 -0.019 0.000 1.157 262 A CA 0.537 52.488 52.037 -0.143 0.000 0.780 262 A CB 0.123 18.708 19.000 -0.692 0.000 0.828 262 A HN 0.770 nan 8.150 nan 0.000 0.476 263 E N -1.561 118.660 120.200 0.034 0.000 2.321 263 E HA 0.512 4.861 4.350 -0.001 0.000 0.281 263 E C -1.424 175.035 176.600 -0.234 0.000 0.910 263 E CA -0.314 56.110 56.400 0.040 0.000 0.770 263 E CB 2.086 31.794 29.700 0.013 0.000 1.225 263 E HN 0.083 nan 8.360 nan 0.000 0.417 264 T N 0.670 115.105 114.554 -0.198 0.000 2.827 264 T HA 0.601 4.950 4.350 -0.001 0.000 0.328 264 T C -1.863 172.612 174.700 -0.376 0.000 1.598 264 T CA -0.069 61.805 62.100 -0.377 0.000 1.043 264 T CB 1.416 70.225 68.868 -0.099 0.000 1.447 264 T HN 0.640 nan 8.240 nan 0.000 0.491 265 S N 1.842 117.402 115.700 -0.234 0.000 2.656 265 S HA 0.778 5.247 4.470 -0.001 0.000 0.265 265 S C -2.155 172.589 174.600 0.239 0.000 1.132 265 S CA -0.834 57.169 58.200 -0.328 0.000 0.819 265 S CB 1.448 64.664 63.200 0.028 0.000 1.119 265 S HN 1.069 nan 8.310 nan 0.000 0.476 266 Y N 0.375 120.849 120.300 0.290 0.000 2.641 266 Y HA 0.544 5.093 4.550 -0.001 0.000 0.333 266 Y C -0.590 175.523 175.900 0.354 0.000 1.174 266 Y CA 0.125 58.413 58.100 0.312 0.000 1.057 266 Y CB 1.782 40.366 38.460 0.206 0.000 1.322 266 Y HN 1.168 nan 8.280 nan 0.000 0.457 267 T N 0.965 115.394 114.554 -0.209 0.000 2.832 267 T HA 0.214 4.563 4.350 -0.001 0.000 0.296 267 T C 0.066 174.812 174.700 0.077 0.000 0.968 267 T CA -0.095 61.934 62.100 -0.118 0.000 1.107 267 T CB 0.411 69.075 68.868 -0.341 0.000 0.916 267 T HN 0.680 nan 8.240 nan 0.000 0.517 268 Y N 0.788 121.135 120.300 0.080 0.000 2.449 268 Y HA 0.527 5.077 4.550 -0.001 0.000 0.254 268 Y C 0.559 176.477 175.900 0.030 0.000 1.140 268 Y CA -0.527 57.622 58.100 0.081 0.000 1.272 268 Y CB 0.187 38.678 38.460 0.052 0.000 1.114 268 Y HN 0.797 nan 8.280 nan 0.000 0.525 269 T N -0.430 113.834 114.554 -0.483 0.000 2.957 269 T HA 0.583 4.932 4.350 -0.001 0.000 0.336 269 T C 0.021 174.569 174.700 -0.253 0.000 1.462 269 T CA -0.123 61.756 62.100 -0.367 0.000 1.073 269 T CB 1.271 69.816 68.868 -0.539 0.000 1.319 269 T HN 0.235 nan 8.240 nan 0.000 0.485 270 A N 2.146 124.886 122.820 -0.133 0.000 2.251 270 A HA 0.325 4.644 4.320 -0.001 0.000 0.209 270 A C 0.748 178.297 177.584 -0.059 0.000 1.187 270 A CA 0.229 52.204 52.037 -0.104 0.000 0.823 270 A CB -0.335 18.620 19.000 -0.074 0.000 0.846 270 A HN 0.775 nan 8.150 nan 0.000 0.486 271 E N 0.919 121.112 120.200 -0.011 0.000 2.354 271 E HA 0.194 4.543 4.350 -0.001 0.000 0.269 271 E C -1.094 175.558 176.600 0.086 0.000 1.036 271 E CA -0.583 55.857 56.400 0.067 0.000 0.876 271 E CB 0.479 30.281 29.700 0.170 0.000 1.009 271 E HN 0.220 nan 8.360 nan 0.000 0.416 272 D N 2.722 123.119 120.400 -0.006 0.000 2.313 272 D HA 0.223 4.862 4.640 -0.001 0.000 0.239 272 D C 0.607 176.746 176.300 -0.268 0.000 1.142 272 D CA -0.332 53.621 54.000 -0.078 0.000 0.847 272 D CB 1.313 42.081 40.800 -0.055 0.000 1.082 272 D HN 0.528 nan 8.370 nan 0.000 0.480 273 G N 2.875 111.303 108.800 -0.622 0.000 2.683 273 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.213 273 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.213 273 G C 0.802 175.397 174.900 -0.508 0.000 1.142 273 G CA 0.545 44.902 45.100 -1.238 0.000 0.793 273 G HN 0.645 nan 8.290 nan 0.000 0.534 274 D N -2.868 117.428 120.400 -0.173 0.000 2.469 274 D HA 0.274 4.914 4.640 -0.001 0.000 0.213 274 D C 1.550 177.980 176.300 0.217 0.000 1.135 274 D CA 0.649 54.699 54.000 0.082 0.000 0.834 274 D CB -0.090 40.885 40.800 0.291 0.000 1.009 274 D HN 0.327 nan 8.370 nan 0.000 0.507 275 G N -0.034 108.841 108.800 0.125 0.000 2.194 275 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.236 275 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.236 275 G C -0.193 174.842 174.900 0.224 0.000 0.987 275 G CA 0.084 45.283 45.100 0.165 0.000 0.635 275 G HN 0.618 nan 8.290 nan 0.000 0.520 276 H N 1.480 120.629 119.070 0.132 0.000 2.581 276 H HA 0.540 5.095 4.556 -0.001 0.000 0.308 276 H C 1.076 176.372 175.328 -0.053 0.000 1.040 276 H CA 0.222 56.289 56.048 0.032 0.000 1.231 276 H CB 0.574 30.237 29.762 -0.166 0.000 1.396 276 H HN 0.500 nan 8.280 nan 0.000 0.467 277 G N 4.795 113.551 108.800 -0.074 0.000 2.238 277 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.234 277 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.234 277 G C 0.265 175.144 174.900 -0.035 0.000 1.181 277 G CA -0.243 44.819 45.100 -0.064 0.000 0.871 277 G HN 0.673 nan 8.290 nan 0.000 0.490 278 N N 0.649 119.286 118.700 -0.104 0.000 2.476 278 N HA 0.270 5.009 4.740 -0.001 0.000 0.275 278 N C 1.702 177.065 175.510 -0.245 0.000 1.190 278 N CA -0.466 52.486 53.050 -0.163 0.000 0.977 278 N CB 1.030 39.428 38.487 -0.149 0.000 1.200 278 N HN 0.386 nan 8.380 nan 0.000 0.515 279 T N 0.013 114.391 114.554 -0.294 0.000 2.821 279 T HA 0.099 4.448 4.350 -0.001 0.000 0.267 279 T C 0.569 175.011 174.700 -0.429 0.000 1.046 279 T CA 1.080 62.978 62.100 -0.336 0.000 1.139 279 T CB 0.055 68.737 68.868 -0.309 0.000 0.871 279 T HN 0.670 nan 8.240 nan 0.000 0.454 280 A N 1.166 123.675 122.820 -0.518 0.000 2.594 280 A HA 0.706 5.025 4.320 -0.001 0.000 0.291 280 A C -2.908 174.416 177.584 -0.434 0.000 1.105 280 A CA -1.802 49.842 52.037 -0.655 0.000 0.694 280 A CB 1.271 19.479 19.000 -1.320 0.000 1.291 280 A HN -0.012 nan 8.150 nan 0.000 0.410 281 P HA 0.507 nan 4.420 nan 0.000 0.281 281 P C -1.186 175.959 177.300 -0.259 0.000 1.249 281 P CA -0.105 62.778 63.100 -0.362 0.000 0.810 281 P CB 1.284 32.831 31.700 -0.254 0.000 1.008 282 K N 1.273 121.536 120.400 -0.229 0.000 2.509 282 K HA 0.354 4.673 4.320 -0.001 0.000 0.266 282 K C -0.449 176.099 176.600 -0.087 0.000 0.987 282 K CA -0.943 55.257 56.287 -0.145 0.000 0.868 282 K CB 1.472 33.886 32.500 -0.142 0.000 1.421 282 K HN 0.272 nan 8.250 nan 0.000 0.444 283 N N 0.128 118.793 118.700 -0.058 0.000 2.458 283 N HA 0.141 4.880 4.740 -0.001 0.000 0.258 283 N C 0.847 176.349 175.510 -0.013 0.000 1.219 283 N CA 2.060 55.091 53.050 -0.030 0.000 0.902 283 N CB 0.624 39.096 38.487 -0.025 0.000 1.076 283 N HN 0.817 nan 8.380 nan 0.000 0.455 284 G N 0.925 109.728 108.800 0.005 0.000 2.195 284 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.246 284 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.246 284 G C -0.127 174.807 174.900 0.056 0.000 0.984 284 G CA -0.215 44.902 45.100 0.027 0.000 0.633 284 G HN 0.582 nan 8.290 nan 0.000 0.525 285 Q N 0.836 120.659 119.800 0.039 0.000 2.235 285 Q HA 0.528 4.867 4.340 -0.001 0.000 0.250 285 Q C -0.321 175.721 176.000 0.070 0.000 0.909 285 Q CA -0.115 55.725 55.803 0.063 0.000 0.910 285 Q CB 1.174 29.888 28.738 -0.039 0.000 1.223 285 Q HN 0.168 nan 8.270 nan 0.000 0.432 286 T N 3.272 117.886 114.554 0.099 0.000 2.737 286 T HA 0.285 4.634 4.350 -0.001 0.000 0.296 286 T C -0.164 174.616 174.700 0.134 0.000 0.922 286 T CA -0.101 62.056 62.100 0.094 0.000 1.079 286 T CB -0.041 68.876 68.868 0.081 0.000 0.892 286 T HN 0.304 nan 8.240 nan 0.000 0.514 287 L N 4.605 125.911 121.223 0.137 0.000 2.445 287 L HA 0.364 4.704 4.340 -0.001 0.000 0.252 287 L C 0.873 177.854 176.870 0.185 0.000 1.105 287 L CA -0.692 54.283 54.840 0.226 0.000 0.943 287 L CB 0.501 42.659 42.059 0.165 0.000 1.277 287 L HN 0.467 nan 8.230 nan 0.000 0.465 288 N N 0.747 119.532 118.700 0.142 0.000 2.550 288 N HA 0.024 4.763 4.740 -0.001 0.000 0.186 288 N C -0.008 175.522 175.510 0.033 0.000 1.110 288 N CA 0.540 53.629 53.050 0.064 0.000 0.912 288 N CB 0.156 38.659 38.487 0.028 0.000 0.968 288 N HN 0.517 nan 8.380 nan 0.000 0.448 289 N N 0.637 119.374 118.700 0.061 0.000 2.240 289 N HA 0.308 5.047 4.740 -0.001 0.000 0.302 289 N C -2.696 172.930 175.510 0.193 0.000 1.106 289 N CA -1.148 51.911 53.050 0.014 0.000 0.778 289 N CB 2.684 41.006 38.487 -0.275 0.000 1.431 289 N HN -0.046 nan 8.380 nan 0.000 0.479 290 P HA 0.032 nan 4.420 nan 0.000 0.268 290 P C -0.090 177.351 177.300 0.236 0.000 1.205 290 P CA -0.164 63.027 63.100 0.152 0.000 0.771 290 P CB 0.825 32.581 31.700 0.093 0.000 0.858 291 V N 3.738 123.755 119.914 0.171 0.000 2.157 291 V HA 0.140 4.259 4.120 -0.001 0.000 0.241 291 V C 1.135 177.298 176.094 0.115 0.000 1.349 291 V CA 0.748 63.126 62.300 0.130 0.000 1.319 291 V CB -1.378 30.447 31.823 0.003 0.000 1.421 291 V HN 0.894 nan 8.190 nan 0.000 0.501 292 T N -0.567 114.096 114.554 0.181 0.000 2.731 292 T HA 0.419 4.768 4.350 -0.001 0.000 0.300 292 T C 0.708 175.540 174.700 0.220 0.000 1.283 292 T CA -0.323 61.878 62.100 0.168 0.000 1.005 292 T CB 1.616 70.556 68.868 0.120 0.000 1.420 292 T HN -0.202 nan 8.240 nan 0.000 0.503 293 V N 1.153 121.175 119.914 0.180 0.000 2.343 293 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 293 V C 2.983 179.132 176.094 0.091 0.000 1.051 293 V CA 1.735 64.104 62.300 0.116 0.000 1.036 293 V CB -0.808 31.021 31.823 0.009 0.000 0.654 293 V HN 0.799 nan 8.190 nan 0.000 0.451 294 Q N 0.242 120.095 119.800 0.090 0.000 2.084 294 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 294 Q C 2.390 178.436 176.000 0.077 0.000 0.978 294 Q CA 2.013 57.867 55.803 0.084 0.000 0.844 294 Q CB -0.944 27.850 28.738 0.094 0.000 0.898 294 Q HN 0.672 nan 8.270 nan 0.000 0.426 295 G N 0.721 109.584 108.800 0.105 0.000 2.459 295 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.217 295 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.217 295 G C 1.339 176.279 174.900 0.067 0.000 1.183 295 G CA 1.024 46.179 45.100 0.093 0.000 0.776 295 G HN 0.431 nan 8.290 nan 0.000 0.552 296 Q N 0.220 120.160 119.800 0.233 0.000 2.077 296 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 296 Q C 2.835 178.902 176.000 0.112 0.000 0.989 296 Q CA 1.866 57.845 55.803 0.293 0.000 0.853 296 Q CB -0.373 28.576 28.738 0.352 0.000 0.907 296 Q HN 0.412 nan 8.270 nan 0.000 0.418 297 A N 0.722 123.574 122.820 0.053 0.000 1.908 297 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 297 A C 1.730 179.303 177.584 -0.019 0.000 1.181 297 A CA 1.878 53.911 52.037 -0.006 0.000 0.627 297 A CB -0.914 18.085 19.000 -0.002 0.000 0.818 297 A HN 0.576 nan 8.150 nan 0.000 0.445 298 N N 0.100 118.786 118.700 -0.024 0.000 2.036 298 N HA -0.124 4.615 4.740 -0.001 0.000 0.195 298 N C 1.941 177.397 175.510 -0.091 0.000 1.037 298 N CA 1.863 54.880 53.050 -0.053 0.000 0.855 298 N CB -0.355 38.092 38.487 -0.067 0.000 1.033 298 N HN 0.488 nan 8.380 nan 0.000 0.423 299 A N 0.365 123.084 122.820 -0.169 0.000 1.873 299 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 299 A C 2.382 179.944 177.584 -0.037 0.000 1.193 299 A CA 1.793 53.710 52.037 -0.201 0.000 0.629 299 A CB -1.112 17.625 19.000 -0.438 0.000 0.826 299 A HN 0.134 nan 8.150 nan 0.000 0.447 300 V N 0.583 120.513 119.914 0.027 0.000 2.287 300 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 300 V C 2.754 178.856 176.094 0.013 0.000 1.053 300 V CA 2.208 64.551 62.300 0.071 0.000 1.027 300 V CB -0.932 30.929 31.823 0.063 0.000 0.646 300 V HN 0.638 nan 8.190 nan 0.000 0.447 301 R N 0.507 120.988 120.500 -0.030 0.000 2.091 301 R HA -0.210 4.129 4.340 -0.001 0.000 0.238 301 R C 1.861 178.138 176.300 -0.039 0.000 1.136 301 R CA 2.292 58.368 56.100 -0.040 0.000 0.959 301 R CB -0.788 29.491 30.300 -0.035 0.000 0.856 301 R HN 0.529 nan 8.270 nan 0.000 0.437 302 D N -0.099 120.280 120.400 -0.035 0.000 2.224 302 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 302 D C 1.977 178.255 176.300 -0.037 0.000 0.965 302 D CA 0.930 54.906 54.000 -0.039 0.000 0.852 302 D CB 0.053 40.828 40.800 -0.042 0.000 0.947 302 D HN 0.131 nan 8.370 nan 0.000 0.494 303 V N 1.143 121.055 119.914 -0.002 0.000 2.358 303 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 303 V C 2.555 178.667 176.094 0.030 0.000 1.047 303 V CA 0.925 63.225 62.300 0.000 0.000 1.035 303 V CB -0.433 31.450 31.823 0.099 0.000 0.658 303 V HN 0.152 nan 8.190 nan 0.000 0.452 304 I N 0.188 120.783 120.570 0.042 0.000 2.208 304 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 304 I C 2.727 178.773 176.117 -0.118 0.000 1.097 304 I CA 2.018 63.312 61.300 -0.010 0.000 1.363 304 I CB -0.377 37.557 38.000 -0.110 0.000 1.051 304 I HN 0.364 nan 8.210 nan 0.000 0.413 305 Q N 1.335 121.076 119.800 -0.098 0.000 2.020 305 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 305 Q C 2.218 178.187 176.000 -0.051 0.000 0.982 305 Q CA 2.442 58.190 55.803 -0.091 0.000 0.838 305 Q CB -0.392 28.305 28.738 -0.069 0.000 0.899 305 Q HN 0.472 nan 8.270 nan 0.000 0.423 306 A N -0.493 122.299 122.820 -0.048 0.000 1.917 306 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 306 A C 2.296 179.881 177.584 0.002 0.000 1.182 306 A CA 1.891 53.898 52.037 -0.051 0.000 0.633 306 A CB -0.924 17.999 19.000 -0.128 0.000 0.819 306 A HN 0.303 nan 8.150 nan 0.000 0.448 307 V N -0.721 119.232 119.914 0.064 0.000 2.379 307 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 307 V C 2.761 178.981 176.094 0.209 0.000 1.044 307 V CA 2.150 64.548 62.300 0.164 0.000 1.036 307 V CB -0.598 31.404 31.823 0.299 0.000 0.664 307 V HN 0.661 nan 8.190 nan 0.000 0.453 308 S N -0.196 115.610 115.700 0.176 0.000 2.399 308 S HA -0.222 4.247 4.470 -0.001 0.000 0.231 308 S C 1.646 176.288 174.600 0.070 0.000 1.022 308 S CA 1.570 59.846 58.200 0.128 0.000 0.983 308 S CB -0.461 62.675 63.200 -0.106 0.000 0.803 308 S HN 0.619 nan 8.310 nan 0.000 0.480 309 D N 0.777 121.198 120.400 0.035 0.000 2.350 309 D HA -0.006 4.633 4.640 -0.001 0.000 0.216 309 D C 1.804 178.123 176.300 0.032 0.000 0.968 309 D CA 0.419 54.431 54.000 0.020 0.000 0.894 309 D CB -0.201 40.599 40.800 -0.000 0.000 0.909 309 D HN 0.289 nan 8.370 nan 0.000 0.520 310 V N -0.032 119.914 119.914 0.053 0.000 2.594 310 V HA 0.043 4.162 4.120 -0.001 0.000 0.253 310 V C 1.547 177.669 176.094 0.047 0.000 1.069 310 V CA 1.346 63.676 62.300 0.050 0.000 1.082 310 V CB -0.699 31.166 31.823 0.070 0.000 0.680 310 V HN 0.447 nan 8.190 nan 0.000 0.469 311 G N -0.547 108.288 108.800 0.059 0.000 2.384 311 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.204 311 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.204 311 G C 0.286 175.226 174.900 0.067 0.000 1.237 311 G CA 0.054 45.185 45.100 0.051 0.000 1.060 311 G HN 0.168 nan 8.290 nan 0.000 0.514 312 E N 0.216 120.448 120.200 0.053 0.000 2.265 312 E HA -0.057 4.292 4.350 -0.001 0.000 0.196 312 E C 2.733 179.366 176.600 0.054 0.000 0.996 312 E CA 1.270 57.704 56.400 0.056 0.000 0.832 312 E CB -0.155 29.568 29.700 0.040 0.000 0.756 312 E HN 0.745 nan 8.360 nan 0.000 0.491 313 A N 1.538 124.387 122.820 0.049 0.000 2.015 313 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 313 A C 1.740 179.357 177.584 0.055 0.000 1.163 313 A CA 0.970 53.035 52.037 0.046 0.000 0.646 313 A CB -0.400 18.626 19.000 0.044 0.000 0.806 313 A HN 0.201 nan 8.150 nan 0.000 0.448 314 G N 0.610 109.458 108.800 0.080 0.000 2.439 314 G HA2 0.390 4.349 3.960 -0.001 0.000 0.298 314 G HA3 0.390 4.349 3.960 -0.001 0.000 0.298 314 G C 0.763 175.680 174.900 0.028 0.000 1.044 314 G CA 0.134 45.292 45.100 0.097 0.000 1.168 314 G HN 0.674 nan 8.290 nan 0.000 0.433 315 I N 0.956 121.456 120.570 -0.116 0.000 3.030 315 I HA 0.472 4.641 4.170 -0.001 0.000 0.270 315 I C 0.849 176.468 176.117 -0.829 0.000 1.211 315 I CA 0.371 61.495 61.300 -0.293 0.000 1.479 315 I CB 0.271 38.175 38.000 -0.161 0.000 1.105 315 I HN 0.481 nan 8.210 nan 0.000 0.447 316 G N 0.307 108.534 108.800 -0.956 0.000 2.315 316 G HA2 0.452 4.411 3.960 -0.001 0.000 0.294 316 G HA3 0.452 4.411 3.960 -0.001 0.000 0.294 316 G C -1.812 172.835 174.900 -0.422 0.000 1.300 316 G CA -0.330 43.954 45.100 -1.361 0.000 0.843 316 G HN -0.047 nan 8.290 nan 0.000 0.527 317 V N -0.093 119.710 119.914 -0.186 0.000 2.760 317 V HA 0.684 4.803 4.120 -0.001 0.000 0.309 317 V C -1.344 174.741 176.094 -0.016 0.000 1.077 317 V CA -0.615 61.738 62.300 0.089 0.000 0.910 317 V CB 1.844 33.854 31.823 0.312 0.000 1.008 317 V HN 0.632 nan 8.190 nan 0.000 0.424 318 F N 3.336 123.362 119.950 0.126 0.000 2.426 318 F HA 0.502 5.028 4.527 -0.002 0.000 0.348 318 F C -0.320 175.647 175.800 0.278 0.000 1.124 318 F CA -0.584 57.518 58.000 0.170 0.000 1.008 318 F CB 1.391 40.442 39.000 0.085 0.000 1.139 318 F HN 0.502 nan 8.300 nan 0.000 0.452 319 Y N 3.423 123.986 120.300 0.437 0.000 2.359 319 Y HA 0.155 4.704 4.550 -0.001 0.000 0.334 319 Y C -0.722 175.463 175.900 0.475 0.000 1.058 319 Y CA -1.082 57.282 58.100 0.441 0.000 1.244 319 Y CB 0.499 39.242 38.460 0.472 0.000 1.187 319 Y HN 0.635 nan 8.280 nan 0.000 0.510 320 W N 7.879 129.324 121.300 0.241 0.000 2.358 320 W HA 0.314 4.973 4.660 -0.001 0.000 0.307 320 W C -0.409 176.428 176.519 0.530 0.000 1.203 320 W CA -0.599 56.979 57.345 0.387 0.000 1.279 320 W CB 0.238 29.934 29.460 0.394 0.000 1.264 320 W HN 0.653 nan 8.180 nan 0.000 0.474 321 E N 5.527 125.602 120.200 -0.209 0.000 2.393 321 E HA -0.207 4.143 4.350 -0.001 0.000 0.169 321 E C -1.962 174.780 176.600 0.236 0.000 1.591 321 E CA 0.580 56.865 56.400 -0.192 0.000 0.661 321 E CB -0.758 28.613 29.700 -0.547 0.000 1.097 321 E HN 0.494 nan 8.360 nan 0.000 0.356 322 P HA 0.131 nan 4.420 nan 0.000 0.257 322 P C 0.264 177.713 177.300 0.249 0.000 1.281 322 P CA 0.563 63.788 63.100 0.209 0.000 0.826 322 P CB 0.581 32.300 31.700 0.033 0.000 1.237 323 A N -1.142 121.766 122.820 0.147 0.000 2.709 323 A HA 0.195 4.515 4.320 -0.001 0.000 0.241 323 A C -0.384 177.346 177.584 0.242 0.000 0.879 323 A CA -0.405 51.691 52.037 0.098 0.000 1.120 323 A CB -0.703 17.998 19.000 -0.497 0.000 1.226 323 A HN 0.103 nan 8.150 nan 0.000 0.468 324 W N 3.289 124.660 121.300 0.118 0.000 1.809 324 W HA 0.385 5.044 4.660 -0.001 0.000 0.399 324 W C 0.214 176.855 176.519 0.204 0.000 0.636 324 W CA -1.610 55.809 57.345 0.125 0.000 2.178 324 W CB -0.410 29.075 29.460 0.041 0.000 1.632 324 W HN 0.488 nan 8.180 nan 0.000 0.470 325 I N 1.677 122.565 120.570 0.530 0.000 2.945 325 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 325 I C -1.583 174.763 176.117 0.381 0.000 1.093 325 I CA -2.056 59.511 61.300 0.445 0.000 1.336 325 I CB 0.164 38.389 38.000 0.376 0.000 1.435 325 I HN -0.091 nan 8.210 nan 0.000 0.593 326 P HA -0.044 nan 4.420 nan 0.000 0.269 326 P C 0.758 178.194 177.300 0.226 0.000 1.215 326 P CA -0.166 63.080 63.100 0.243 0.000 0.780 326 P CB 1.203 32.953 31.700 0.083 0.000 0.898 327 V N -0.518 119.562 119.914 0.277 0.000 3.406 327 V HA 0.393 4.512 4.120 -0.001 0.000 0.263 327 V C 0.820 176.956 176.094 0.071 0.000 1.172 327 V CA 1.123 63.531 62.300 0.181 0.000 1.140 327 V CB -0.869 31.083 31.823 0.215 0.000 0.784 327 V HN 0.792 nan 8.190 nan 0.000 0.467 328 G N -0.925 107.904 108.800 0.049 0.000 2.547 328 G HA2 0.530 4.489 3.960 -0.001 0.000 0.291 328 G HA3 0.530 4.489 3.960 -0.001 0.000 0.291 328 G C -3.577 171.271 174.900 -0.087 0.000 1.471 328 G CA -1.103 43.974 45.100 -0.038 0.000 0.798 328 G HN 0.036 nan 8.290 nan 0.000 0.504 329 P HA 0.247 nan 4.420 nan 0.000 0.267 329 P C 1.030 178.166 177.300 -0.273 0.000 1.201 329 P CA 0.677 63.629 63.100 -0.247 0.000 0.775 329 P CB 0.915 32.370 31.700 -0.409 0.000 0.854 330 A N 2.839 125.562 122.820 -0.162 0.000 1.978 330 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 330 A C 1.775 179.331 177.584 -0.048 0.000 1.170 330 A CA 1.601 53.597 52.037 -0.068 0.000 0.636 330 A CB -1.569 17.414 19.000 -0.030 0.000 0.810 330 A HN 0.795 nan 8.150 nan 0.000 0.448 331 H N -1.206 117.859 119.070 -0.009 0.000 2.561 331 H HA 0.096 4.651 4.556 -0.001 0.000 0.278 331 H C 0.674 175.994 175.328 -0.014 0.000 1.014 331 H CA 0.913 56.957 56.048 -0.006 0.000 1.211 331 H CB -0.217 29.543 29.762 -0.004 0.000 1.365 331 H HN 0.444 nan 8.280 nan 0.000 0.594 332 R N 1.012 121.322 120.500 -0.317 0.000 2.831 332 R HA 0.205 4.544 4.340 -0.001 0.000 0.337 332 R C 1.625 177.820 176.300 -0.175 0.000 1.200 332 R CA -0.262 55.705 56.100 -0.221 0.000 1.088 332 R CB 0.347 30.464 30.300 -0.305 0.000 1.397 332 R HN 0.261 nan 8.270 nan 0.000 0.581 333 L N 0.908 122.067 121.223 -0.106 0.000 1.997 333 L HA -0.268 4.071 4.340 -0.001 0.000 0.216 333 L C 1.826 178.589 176.870 -0.179 0.000 1.074 333 L CA 1.726 56.507 54.840 -0.097 0.000 0.763 333 L CB 0.074 42.142 42.059 0.014 0.000 0.890 333 L HN 0.300 nan 8.230 nan 0.000 0.434 334 E N -0.154 119.984 120.200 -0.102 0.000 2.077 334 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 334 E C 2.080 178.594 176.600 -0.144 0.000 0.989 334 E CA 1.114 57.458 56.400 -0.093 0.000 0.800 334 E CB -0.141 29.535 29.700 -0.039 0.000 0.746 334 E HN 0.261 nan 8.360 nan 0.000 0.452 335 K N 0.983 121.294 120.400 -0.148 0.000 2.211 335 K HA -0.043 4.276 4.320 -0.001 0.000 0.203 335 K C 1.625 178.074 176.600 -0.251 0.000 1.050 335 K CA 0.749 56.949 56.287 -0.146 0.000 0.945 335 K CB -0.005 32.431 32.500 -0.107 0.000 0.732 335 K HN -0.023 nan 8.250 nan 0.000 0.451 336 N N 0.553 119.003 118.700 -0.418 0.000 2.135 336 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 336 N C 1.242 176.042 175.510 -1.184 0.000 1.027 336 N CA 1.068 53.639 53.050 -0.799 0.000 0.849 336 N CB -0.077 37.823 38.487 -0.978 0.000 1.002 336 N HN 0.182 nan 8.380 nan 0.000 0.425 337 K N 0.914 120.759 120.400 -0.925 0.000 2.173 337 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 337 K C 1.950 178.488 176.600 -0.104 0.000 1.046 337 K CA 1.225 57.292 56.287 -0.366 0.000 0.929 337 K CB -0.135 32.361 32.500 -0.006 0.000 0.720 337 K HN 0.155 nan 8.250 nan 0.000 0.453 338 A N 1.533 124.259 122.820 -0.156 0.000 1.858 338 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 338 A C 2.146 179.729 177.584 -0.002 0.000 1.190 338 A CA 1.264 53.273 52.037 -0.047 0.000 0.617 338 A CB -0.658 18.310 19.000 -0.054 0.000 0.827 338 A HN 0.159 nan 8.150 nan 0.000 0.443 339 L N -1.702 119.500 121.223 -0.036 0.000 2.046 339 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 339 L C 2.791 179.851 176.870 0.316 0.000 1.077 339 L CA 1.169 56.102 54.840 0.156 0.000 0.747 339 L CB -0.602 41.531 42.059 0.123 0.000 0.896 339 L HN 0.586 nan 8.230 nan 0.000 0.432 340 W N 0.477 121.905 121.300 0.213 0.000 2.335 340 W HA -0.200 4.459 4.660 -0.002 0.000 0.311 340 W C 2.584 179.217 176.519 0.190 0.000 1.213 340 W CA 1.101 58.583 57.345 0.227 0.000 1.274 340 W CB -0.965 28.630 29.460 0.225 0.000 1.148 340 W HN 0.206 nan 8.180 nan 0.000 0.498 341 E N -0.299 120.134 120.200 0.389 0.000 2.106 341 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 341 E C 2.142 178.859 176.600 0.195 0.000 0.984 341 E CA 2.143 58.709 56.400 0.277 0.000 0.806 341 E CB -0.282 29.538 29.700 0.200 0.000 0.750 341 E HN -0.013 nan 8.360 nan 0.000 0.458 342 T N -0.956 113.626 114.554 0.047 0.000 2.809 342 T HA -0.070 4.279 4.350 -0.001 0.000 0.260 342 T C 0.739 175.262 174.700 -0.296 0.000 1.039 342 T CA 1.158 63.122 62.100 -0.227 0.000 1.141 342 T CB -0.254 68.291 68.868 -0.538 0.000 0.869 342 T HN 0.202 nan 8.240 nan 0.000 0.437 343 Y N 0.525 120.913 120.300 0.147 0.000 2.485 343 Y HA 0.442 4.991 4.550 -0.001 0.000 0.260 343 Y C 1.716 177.713 175.900 0.162 0.000 1.173 343 Y CA -0.721 57.460 58.100 0.135 0.000 1.252 343 Y CB -0.238 38.301 38.460 0.131 0.000 1.123 343 Y HN 0.292 nan 8.280 nan 0.000 0.524 344 G N 0.725 109.705 108.800 0.300 0.000 2.305 344 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.287 344 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.287 344 G C 0.927 176.038 174.900 0.352 0.000 1.036 344 G CA 0.772 46.041 45.100 0.283 0.000 0.887 344 G HN 0.492 nan 8.290 nan 0.000 0.505 345 S N -1.280 114.684 115.700 0.441 0.000 2.631 345 S HA 0.515 4.984 4.470 -0.001 0.000 0.217 345 S C 1.305 176.263 174.600 0.597 0.000 0.958 345 S CA 0.552 59.035 58.200 0.472 0.000 0.920 345 S CB 0.918 64.394 63.200 0.461 0.000 0.776 345 S HN 1.361 nan 8.310 nan 0.000 0.517 346 G N 0.701 109.755 108.800 0.423 0.000 2.642 346 G HA2 0.409 4.368 3.960 -0.001 0.000 0.291 346 G HA3 0.409 4.368 3.960 -0.001 0.000 0.291 346 G C 0.525 175.674 174.900 0.416 0.000 1.345 346 G CA -0.584 44.552 45.100 0.061 0.000 1.043 346 G HN 0.471 nan 8.290 nan 0.000 0.528 347 W N -0.453 120.864 121.300 0.030 0.000 2.595 347 W HA 0.485 5.144 4.660 -0.001 0.000 0.257 347 W C -0.085 176.808 176.519 0.624 0.000 1.267 347 W CA 0.568 58.105 57.345 0.319 0.000 1.300 347 W CB -0.510 28.832 29.460 -0.196 0.000 1.120 347 W HN 0.741 nan 8.180 nan 0.000 0.618 348 A N 1.010 123.512 122.820 -0.528 0.000 2.583 348 A HA 0.500 4.819 4.320 -0.001 0.000 0.292 348 A C -0.603 176.870 177.584 -0.185 0.000 1.045 348 A CA -0.047 51.745 52.037 -0.409 0.000 0.672 348 A CB 0.699 18.930 19.000 -1.280 0.000 1.283 348 A HN 0.182 nan 8.150 nan 0.000 0.419 349 T N -1.572 112.930 114.554 -0.086 0.000 2.932 349 T HA 0.583 4.933 4.350 -0.001 0.000 0.289 349 T C 1.344 175.768 174.700 -0.460 0.000 1.039 349 T CA 0.320 62.370 62.100 -0.084 0.000 1.024 349 T CB 1.364 70.305 68.868 0.122 0.000 1.090 349 T HN 1.892 nan 8.240 nan 0.000 0.496 350 S N 0.504 115.552 115.700 -1.086 0.000 2.402 350 S HA -0.225 4.245 4.470 -0.001 0.000 0.233 350 S C 1.542 175.690 174.600 -0.754 0.000 1.030 350 S CA 1.052 58.294 58.200 -1.598 0.000 1.003 350 S CB -1.314 60.925 63.200 -1.602 0.000 0.813 350 S HN 0.756 nan 8.310 nan 0.000 0.477 351 Y N 2.066 122.136 120.300 -0.382 0.000 2.465 351 Y HA 0.118 4.668 4.550 -0.001 0.000 0.289 351 Y C 2.626 178.369 175.900 -0.261 0.000 1.150 351 Y CA 0.366 58.339 58.100 -0.212 0.000 1.293 351 Y CB -0.745 37.660 38.460 -0.092 0.000 0.977 351 Y HN 0.463 nan 8.280 nan 0.000 0.556 352 A N -0.397 122.216 122.820 -0.344 0.000 2.218 352 A HA 0.261 4.580 4.320 -0.001 0.000 0.209 352 A C 2.337 179.636 177.584 -0.476 0.000 1.168 352 A CA 0.725 52.278 52.037 -0.807 0.000 0.804 352 A CB -0.760 17.634 19.000 -1.010 0.000 0.834 352 A HN 0.341 nan 8.150 nan 0.000 0.482 353 A N 1.467 124.129 122.820 -0.263 0.000 1.948 353 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 353 A C 1.899 179.422 177.584 -0.102 0.000 1.177 353 A CA 1.877 53.842 52.037 -0.121 0.000 0.636 353 A CB -0.575 18.368 19.000 -0.095 0.000 0.815 353 A HN 0.797 nan 8.150 nan 0.000 0.449 354 E N -2.066 118.064 120.200 -0.117 0.000 2.077 354 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 354 E C 1.929 178.506 176.600 -0.039 0.000 0.989 354 E CA 1.577 57.948 56.400 -0.050 0.000 0.800 354 E CB -0.544 29.160 29.700 0.007 0.000 0.746 354 E HN 0.689 nan 8.360 nan 0.000 0.452 355 Y N 1.152 121.272 120.300 -0.300 0.000 2.314 355 Y HA 0.025 4.574 4.550 -0.001 0.000 0.294 355 Y C 0.289 176.100 175.900 -0.147 0.000 1.119 355 Y CA 1.237 59.180 58.100 -0.261 0.000 1.179 355 Y CB 0.665 38.809 38.460 -0.527 0.000 1.025 355 Y HN 0.046 nan 8.280 nan 0.000 0.541 356 D N -0.102 120.273 120.400 -0.042 0.000 2.517 356 D HA 0.190 4.829 4.640 -0.001 0.000 0.263 356 D C -2.185 174.153 176.300 0.063 0.000 1.233 356 D CA -2.169 51.855 54.000 0.040 0.000 0.849 356 D CB 0.944 41.884 40.800 0.234 0.000 1.261 356 D HN 0.026 nan 8.370 nan 0.000 0.516 357 P HA -0.121 nan 4.420 nan 0.000 0.219 357 P C 1.112 178.457 177.300 0.077 0.000 1.150 357 P CA 0.756 63.879 63.100 0.038 0.000 0.814 357 P CB 0.686 32.390 31.700 0.006 0.000 0.787 358 E N 0.036 120.283 120.200 0.078 0.000 2.051 358 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 358 E C 1.618 178.321 176.600 0.171 0.000 0.991 358 E CA 1.373 57.830 56.400 0.095 0.000 0.799 358 E CB -0.381 29.361 29.700 0.071 0.000 0.748 358 E HN 0.286 nan 8.360 nan 0.000 0.449 359 D N -0.633 119.911 120.400 0.241 0.000 2.844 359 D HA 0.128 4.767 4.640 -0.001 0.000 0.271 359 D C 1.782 178.425 176.300 0.573 0.000 1.386 359 D CA 1.361 55.590 54.000 0.383 0.000 1.053 359 D CB -0.272 40.714 40.800 0.310 0.000 1.107 359 D HN 0.011 nan 8.370 nan 0.000 0.395 360 A N 0.435 123.634 122.820 0.632 0.000 1.948 360 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 360 A C 2.311 180.171 177.584 0.461 0.000 1.177 360 A CA 2.437 54.844 52.037 0.617 0.000 0.636 360 A CB -1.557 17.674 19.000 0.386 0.000 0.815 360 A HN 0.392 nan 8.150 nan 0.000 0.449 361 G N 0.376 109.360 108.800 0.306 0.000 2.503 361 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 361 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 361 G C 1.318 176.391 174.900 0.287 0.000 1.131 361 G CA 1.325 46.570 45.100 0.243 0.000 0.756 361 G HN 0.771 nan 8.290 nan 0.000 0.572 362 K N -2.013 118.487 120.400 0.166 0.000 2.646 362 K HA 0.333 4.652 4.320 -0.001 0.000 0.206 362 K C 0.140 176.515 176.600 -0.374 0.000 1.069 362 K CA -0.619 55.586 56.287 -0.137 0.000 1.067 362 K CB 0.062 32.402 32.500 -0.267 0.000 0.807 362 K HN 0.456 nan 8.250 nan 0.000 0.482 363 W N 1.150 122.540 121.300 0.150 0.000 1.526 363 W HA 0.236 4.895 4.660 -0.001 0.000 0.218 363 W C -0.128 176.679 176.519 0.481 0.000 0.797 363 W CA -1.081 56.405 57.345 0.235 0.000 0.997 363 W CB 0.550 30.203 29.460 0.322 0.000 0.926 363 W HN 0.041 nan 8.180 nan 0.000 0.483 364 F N 1.330 121.590 119.950 0.516 0.000 2.626 364 F HA 0.538 5.064 4.527 -0.001 0.000 0.354 364 F C 0.700 176.688 175.800 0.313 0.000 1.168 364 F CA 0.912 59.009 58.000 0.161 0.000 1.368 364 F CB -0.231 38.744 39.000 -0.042 0.000 1.092 364 F HN -0.024 nan 8.300 nan 0.000 0.612 365 G N 1.304 110.264 108.800 0.267 0.000 2.564 365 G HA2 0.438 4.398 3.960 -0.001 0.000 0.139 365 G HA3 0.438 4.398 3.960 -0.001 0.000 0.139 365 G C -0.259 174.161 174.900 -0.801 0.000 1.147 365 G CA -0.232 44.963 45.100 0.158 0.000 1.031 365 G HN 1.116 nan 8.290 nan 0.000 0.482 366 G N -0.504 107.123 108.800 -1.955 0.000 2.882 366 G HA2 0.503 4.462 3.960 -0.001 0.000 0.164 366 G HA3 0.503 4.462 3.960 -0.001 0.000 0.164 366 G C 0.276 174.532 174.900 -1.073 0.000 1.429 366 G CA 0.979 44.689 45.100 -2.318 0.000 1.059 366 G HN 1.369 nan 8.290 nan 0.000 0.581 367 S N -0.660 114.614 115.700 -0.710 0.000 2.548 367 S HA 0.452 4.921 4.470 -0.001 0.000 0.277 367 S C 0.877 175.140 174.600 -0.562 0.000 1.315 367 S CA 0.208 57.965 58.200 -0.739 0.000 1.050 367 S CB 1.090 63.983 63.200 -0.512 0.000 0.918 367 S HN 1.011 nan 8.310 nan 0.000 0.497 368 A N 3.488 125.936 122.820 -0.621 0.000 2.430 368 A HA 0.369 4.688 4.320 -0.001 0.000 0.243 368 A C 0.806 178.218 177.584 -0.287 0.000 1.254 368 A CA 0.247 52.041 52.037 -0.404 0.000 0.914 368 A CB 0.006 18.695 19.000 -0.518 0.000 0.998 368 A HN 1.431 nan 8.150 nan 0.000 0.515 369 V N -3.085 116.673 119.914 -0.261 0.000 3.172 369 V HA 0.148 4.267 4.120 -0.001 0.000 0.343 369 V C 0.638 176.786 176.094 0.090 0.000 1.429 369 V CA 0.470 62.736 62.300 -0.057 0.000 1.149 369 V CB -0.561 31.299 31.823 0.062 0.000 1.106 369 V HN 0.336 nan 8.190 nan 0.000 0.526 370 D N 1.917 122.371 120.400 0.089 0.000 2.221 370 D HA -0.250 4.390 4.640 -0.001 0.000 0.204 370 D C 1.548 178.110 176.300 0.435 0.000 0.982 370 D CA 1.779 55.963 54.000 0.306 0.000 0.857 370 D CB -0.498 40.477 40.800 0.291 0.000 0.934 370 D HN 0.625 nan 8.370 nan 0.000 0.475 371 N N 0.342 119.188 118.700 0.244 0.000 2.449 371 N HA -0.124 4.615 4.740 -0.001 0.000 0.191 371 N C 0.601 176.142 175.510 0.052 0.000 1.161 371 N CA 0.333 53.397 53.050 0.023 0.000 0.863 371 N CB -0.123 38.310 38.487 -0.090 0.000 0.980 371 N HN 0.397 nan 8.380 nan 0.000 0.458 372 Q N -0.489 119.490 119.800 0.297 0.000 2.155 372 Q HA 0.384 4.723 4.340 -0.001 0.000 0.220 372 Q C -0.083 176.251 176.000 0.556 0.000 0.819 372 Q CA -0.401 55.659 55.803 0.428 0.000 1.032 372 Q CB 1.211 30.164 28.738 0.359 0.000 1.151 372 Q HN 0.389 nan 8.270 nan 0.000 0.487 373 A N 0.525 123.668 122.820 0.538 0.000 2.259 373 A HA 0.418 4.737 4.320 -0.001 0.000 0.278 373 A C 0.521 178.194 177.584 0.149 0.000 1.107 373 A CA -0.299 51.974 52.037 0.393 0.000 0.828 373 A CB 0.381 19.644 19.000 0.439 0.000 1.111 373 A HN 0.395 nan 8.150 nan 0.000 0.498 374 L N -0.518 120.736 121.223 0.052 0.000 2.818 374 L HA 0.316 4.655 4.340 -0.001 0.000 0.243 374 L C -1.153 175.485 176.870 -0.387 0.000 1.185 374 L CA 0.167 54.857 54.840 -0.250 0.000 0.988 374 L CB -0.421 41.436 42.059 -0.336 0.000 1.292 374 L HN 0.500 nan 8.230 nan 0.000 0.519 375 F N -0.404 119.465 119.950 -0.135 0.000 2.576 375 F HA 0.313 4.840 4.527 -0.001 0.000 0.313 375 F C 0.271 175.999 175.800 -0.120 0.000 1.078 375 F CA -1.668 56.297 58.000 -0.058 0.000 0.921 375 F CB 1.286 40.394 39.000 0.178 0.000 1.232 375 F HN -0.052 nan 8.300 nan 0.000 0.459 376 D N 0.296 120.715 120.400 0.032 0.000 2.414 376 D HA 0.076 4.715 4.640 -0.001 0.000 0.251 376 D C 0.790 177.167 176.300 0.129 0.000 1.252 376 D CA -0.235 53.722 54.000 -0.071 0.000 0.999 376 D CB 0.332 41.071 40.800 -0.102 0.000 1.093 376 D HN 0.261 nan 8.370 nan 0.000 0.515 377 F N -0.927 119.152 119.950 0.214 0.000 2.307 377 F HA -0.028 4.498 4.527 -0.001 0.000 0.301 377 F C 1.911 177.766 175.800 0.093 0.000 1.076 377 F CA 0.771 58.870 58.000 0.165 0.000 1.383 377 F CB -0.617 38.470 39.000 0.144 0.000 1.055 377 F HN 0.193 nan 8.300 nan 0.000 0.526 378 K N -0.282 120.250 120.400 0.220 0.000 2.387 378 K HA 0.308 4.627 4.320 -0.001 0.000 0.198 378 K C 1.550 178.193 176.600 0.071 0.000 1.022 378 K CA 0.681 57.031 56.287 0.105 0.000 1.128 378 K CB -0.053 32.470 32.500 0.037 0.000 0.853 378 K HN 0.304 nan 8.250 nan 0.000 0.523 379 G N 1.760 110.619 108.800 0.099 0.000 2.175 379 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 379 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 379 G C -0.023 175.147 174.900 0.450 0.000 0.982 379 G CA -0.212 44.952 45.100 0.106 0.000 0.641 379 G HN 0.293 nan 8.290 nan 0.000 0.527 380 R N 1.435 122.109 120.500 0.290 0.000 2.410 380 R HA 0.439 4.778 4.340 -0.001 0.000 0.288 380 R C -2.298 174.106 176.300 0.174 0.000 1.051 380 R CA -1.554 54.683 56.100 0.227 0.000 1.021 380 R CB 1.097 31.405 30.300 0.014 0.000 1.032 380 R HN 0.155 nan 8.270 nan 0.000 0.481 381 P HA 0.055 nan 4.420 nan 0.000 0.276 381 P C -0.512 176.527 177.300 -0.435 0.000 1.235 381 P CA 0.061 62.825 63.100 -0.559 0.000 0.772 381 P CB 0.724 32.084 31.700 -0.567 0.000 0.871 382 L N 6.076 126.986 121.223 -0.522 0.000 2.436 382 L HA 0.198 4.538 4.340 -0.001 0.000 0.265 382 L C -0.585 176.006 176.870 -0.465 0.000 1.168 382 L CA -1.925 52.648 54.840 -0.445 0.000 0.815 382 L CB 0.355 42.098 42.059 -0.527 0.000 1.109 382 L HN 0.248 nan 8.230 nan 0.000 0.462 383 P HA -0.166 nan 4.420 nan 0.000 0.221 383 P C 1.330 178.377 177.300 -0.421 0.000 1.145 383 P CA 1.276 64.093 63.100 -0.472 0.000 0.795 383 P CB 0.070 31.617 31.700 -0.253 0.000 0.775 384 S N -0.225 115.290 115.700 -0.309 0.000 2.442 384 S HA -0.139 4.330 4.470 -0.001 0.000 0.236 384 S C 1.904 176.317 174.600 -0.313 0.000 1.007 384 S CA 0.704 58.762 58.200 -0.237 0.000 0.965 384 S CB -1.581 61.508 63.200 -0.185 0.000 0.773 384 S HN 0.033 nan 8.310 nan 0.000 0.504 385 L N 2.088 123.074 121.223 -0.395 0.000 2.261 385 L HA -0.054 4.285 4.340 -0.001 0.000 0.216 385 L C 2.034 178.783 176.870 -0.202 0.000 1.114 385 L CA 1.688 56.328 54.840 -0.335 0.000 0.777 385 L CB -0.963 40.845 42.059 -0.419 0.000 0.910 385 L HN 0.435 nan 8.230 nan 0.000 0.440 386 H N -2.414 116.461 119.070 -0.324 0.000 2.545 386 H HA -0.107 4.448 4.556 -0.001 0.000 0.282 386 H C 2.307 177.317 175.328 -0.531 0.000 1.020 386 H CA 0.571 56.318 56.048 -0.502 0.000 1.243 386 H CB 0.224 29.587 29.762 -0.666 0.000 1.377 386 H HN 0.316 nan 8.280 nan 0.000 0.581 387 V N 0.686 120.445 119.914 -0.258 0.000 2.324 387 V HA -0.307 3.812 4.120 -0.001 0.000 0.250 387 V C 1.720 177.689 176.094 -0.208 0.000 1.060 387 V CA 1.775 63.935 62.300 -0.234 0.000 1.042 387 V CB -0.584 31.041 31.823 -0.329 0.000 0.650 387 V HN 0.309 nan 8.190 nan 0.000 0.450 388 F N 0.185 120.095 119.950 -0.066 0.000 2.192 388 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 388 F C 2.530 178.297 175.800 -0.055 0.000 1.079 388 F CA 2.169 60.145 58.000 -0.039 0.000 1.303 388 F CB -0.680 38.298 39.000 -0.037 0.000 1.024 388 F HN 0.249 nan 8.300 nan 0.000 0.494 389 Q N -1.363 118.452 119.800 0.025 0.000 2.036 389 Q HA -0.136 4.203 4.340 -0.001 0.000 0.195 389 Q C 2.173 178.209 176.000 0.059 0.000 0.971 389 Q CA 0.922 56.706 55.803 -0.033 0.000 0.826 389 Q CB -0.255 28.347 28.738 -0.225 0.000 0.896 389 Q HN 0.314 nan 8.270 nan 0.000 0.449 390 Y N 0.154 120.437 120.300 -0.028 0.000 2.384 390 Y HA -0.193 4.356 4.550 -0.001 0.000 0.289 390 Y C 2.318 178.192 175.900 -0.045 0.000 1.152 390 Y CA 0.883 58.951 58.100 -0.054 0.000 1.258 390 Y CB -1.264 37.154 38.460 -0.071 0.000 0.979 390 Y HN 0.138 nan 8.280 nan 0.000 0.549 391 V N -2.003 117.975 119.914 0.108 0.000 2.594 391 V HA -0.203 3.916 4.120 -0.001 0.000 0.253 391 V C 1.712 177.812 176.094 0.009 0.000 1.069 391 V CA 2.144 64.460 62.300 0.026 0.000 1.082 391 V CB -0.381 31.424 31.823 -0.030 0.000 0.680 391 V HN 0.203 nan 8.190 nan 0.000 0.469 392 D N 1.414 121.837 120.400 0.037 0.000 2.123 392 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 392 D C 2.395 178.713 176.300 0.030 0.000 0.976 392 D CA 2.379 56.395 54.000 0.026 0.000 0.831 392 D CB -0.106 40.719 40.800 0.042 0.000 0.974 392 D HN 0.766 nan 8.370 nan 0.000 0.469 393 T N -2.868 111.715 114.554 0.049 0.000 3.026 393 T HA 0.432 4.782 4.350 -0.001 0.000 0.245 393 T C 1.099 175.798 174.700 -0.002 0.000 1.004 393 T CA 0.598 62.717 62.100 0.031 0.000 1.069 393 T CB 1.207 70.097 68.868 0.037 0.000 1.005 393 T HN 0.328 nan 8.240 nan 0.000 0.472 394 G N 0.851 109.639 108.800 -0.020 0.000 2.612 394 G HA2 0.071 4.030 3.960 -0.001 0.000 0.686 394 G HA3 0.071 4.030 3.960 -0.001 0.000 0.686 394 G C -0.269 174.435 174.900 -0.327 0.000 1.274 394 G CA -0.399 44.644 45.100 -0.095 0.000 0.849 394 G HN 0.772 nan 8.290 nan 0.000 0.595 395 T N 2.879 117.160 114.554 -0.454 0.000 2.831 395 T HA 0.453 4.802 4.350 -0.001 0.000 0.291 395 T C -0.639 173.559 174.700 -0.837 0.000 0.981 395 T CA 0.237 61.857 62.100 -0.800 0.000 1.174 395 T CB 0.128 68.653 68.868 -0.571 0.000 0.929 395 T HN 0.666 nan 8.240 nan 0.000 0.532 396 P HA 0.202 nan 4.420 nan 0.000 0.272 396 P C -0.120 176.661 177.300 -0.865 0.000 1.240 396 P CA -0.276 62.414 63.100 -0.684 0.000 0.791 396 P CB 0.593 32.079 31.700 -0.356 0.000 0.978 397 F N -0.533 119.363 119.950 -0.091 0.000 2.537 397 F HA 0.406 4.932 4.527 -0.001 0.000 0.275 397 F C 1.449 177.222 175.800 -0.045 0.000 0.947 397 F CA 0.864 58.828 58.000 -0.061 0.000 1.238 397 F CB -0.451 38.524 39.000 -0.041 0.000 1.071 397 F HN 0.428 nan 8.300 nan 0.000 0.749 398 K N 0.000 120.504 120.400 0.173 0.000 2.780 398 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 398 K CA 0.000 nan 56.287 nan 0.000 0.838 398 K CB 0.000 nan 32.500 nan 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543