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 1li5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKIFNTLTR QKEEFKPIHA GEVGMYVCGI TVYDLCHIGH GRTFVAFDVV DATA SEQUENCE ARYLRFLGYK LKYVRNITDI DDKIXXXXXX XXXXXVAMVD RMIAEMHKDF DATA SEQUENCE DALNILRPDM EPRATHHIAE IIELTEQLIA KGHAYVADNG DVMFDVPTDP DATA SEQUENCE TYGVLSRQXX XXXXXXXXXX XXXXXRNPMD FVLWKMSKEG EPSWPSPWGA DATA SEQUENCE GRPGWHIECS AMNCKQLGNH FDIHGGGSDL MFPHHENEIA QSTCAHDGQY DATA SEQUENCE VNYWMHSGMV MVDREKMXXX XXNFFTVRDV LKYYDAETVR YFLMSGHYRS DATA SEQUENCE QLNYSEENLK QARAALERLY TALRGTDKTV APAGGEAFEA RFIEAMDDDF DATA SEQUENCE NTPEAYSVLF DMAREVNRLK AEDMAAANAM ASHLRKLSAV LGLLEQEPEA DATA SEQUENCE FL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 L N 2.459 123.735 121.223 0.088 0.000 2.534 2 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 2 L C -0.634 176.262 176.870 0.044 0.000 1.178 2 L CA 1.277 56.143 54.840 0.043 0.000 0.907 2 L CB 0.002 42.110 42.059 0.082 0.000 1.164 2 L HN 0.676 nan 8.230 nan 0.000 0.482 3 K N 6.507 126.893 120.400 -0.024 0.000 2.316 3 K HA 0.631 4.951 4.320 -0.000 0.000 0.251 3 K C -1.149 175.459 176.600 0.013 0.000 0.934 3 K CA -0.655 55.659 56.287 0.045 0.000 0.802 3 K CB 2.124 34.659 32.500 0.058 0.000 1.171 3 K HN 0.536 nan 8.250 nan 0.000 0.426 4 I N 2.540 123.195 120.570 0.141 0.000 2.498 4 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 4 I C -0.612 175.736 176.117 0.385 0.000 1.032 4 I CA -1.009 60.437 61.300 0.243 0.000 1.073 4 I CB 1.354 39.470 38.000 0.193 0.000 1.251 4 I HN 0.529 nan 8.210 nan 0.000 0.426 5 F N 6.432 126.560 119.950 0.297 0.000 2.541 5 F HA 0.122 4.649 4.527 -0.000 0.000 0.378 5 F C 0.481 176.476 175.800 0.324 0.000 1.068 5 F CA 0.238 58.397 58.000 0.265 0.000 1.199 5 F CB 0.225 39.366 39.000 0.235 0.000 1.091 5 F HN 0.470 nan 8.300 nan 0.000 0.555 6 N N 4.418 122.999 118.700 -0.199 0.000 2.469 6 N HA 0.105 4.845 4.740 -0.000 0.000 0.253 6 N C 0.647 176.009 175.510 -0.247 0.000 0.970 6 N CA -0.316 52.713 53.050 -0.034 0.000 0.940 6 N CB 1.084 39.560 38.487 -0.017 0.000 1.128 6 N HN 0.742 nan 8.380 nan 0.000 0.503 7 T N 3.116 117.743 114.554 0.121 0.000 2.778 7 T HA -0.173 4.176 4.350 -0.000 0.000 0.269 7 T C 1.739 176.443 174.700 0.007 0.000 1.050 7 T CA 0.759 62.955 62.100 0.159 0.000 1.137 7 T CB -0.081 69.047 68.868 0.433 0.000 0.860 7 T HN 0.415 nan 8.240 nan 0.000 0.468 8 L N 1.565 122.816 121.223 0.046 0.000 2.079 8 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 8 L C 2.607 179.430 176.870 -0.079 0.000 1.081 8 L CA 2.134 56.965 54.840 -0.015 0.000 0.752 8 L CB -0.957 41.143 42.059 0.069 0.000 0.896 8 L HN 0.499 nan 8.230 nan 0.000 0.433 9 T N -5.451 109.024 114.554 -0.132 0.000 3.001 9 T HA 0.135 4.485 4.350 -0.000 0.000 0.251 9 T C 0.775 175.360 174.700 -0.192 0.000 1.040 9 T CA -0.311 61.703 62.100 -0.144 0.000 0.985 9 T CB 0.171 68.957 68.868 -0.137 0.000 1.011 9 T HN 0.249 nan 8.240 nan 0.000 0.509 10 R N 1.629 121.926 120.500 -0.338 0.000 3.656 10 R HA -0.136 4.204 4.340 -0.000 0.000 0.297 10 R C -0.414 175.658 176.300 -0.380 0.000 1.166 10 R CA 1.159 57.044 56.100 -0.359 0.000 0.799 10 R CB -3.065 27.217 30.300 -0.030 0.000 1.285 10 R HN 0.939 nan 8.270 nan 0.000 0.477 11 Q N -1.694 117.729 119.800 -0.628 0.000 2.575 11 Q HA 0.528 4.868 4.340 -0.000 0.000 0.290 11 Q C -1.299 174.615 176.000 -0.144 0.000 0.963 11 Q CA -1.278 54.405 55.803 -0.199 0.000 0.783 11 Q CB 1.561 30.271 28.738 -0.046 0.000 1.467 11 Q HN -0.003 nan 8.270 nan 0.000 0.402 12 K N 1.272 121.750 120.400 0.129 0.000 2.379 12 K HA 0.190 4.510 4.320 -0.000 0.000 0.284 12 K C -0.595 176.076 176.600 0.120 0.000 1.044 12 K CA -0.013 56.380 56.287 0.177 0.000 0.974 12 K CB 0.536 33.145 32.500 0.181 0.000 0.962 12 K HN 0.366 nan 8.250 nan 0.000 0.474 13 E N 2.535 122.842 120.200 0.179 0.000 2.212 13 E HA 0.070 4.420 4.350 -0.000 0.000 0.268 13 E C -0.662 176.098 176.600 0.268 0.000 0.902 13 E CA -0.662 55.860 56.400 0.203 0.000 0.779 13 E CB 1.838 31.674 29.700 0.228 0.000 1.172 13 E HN 0.534 nan 8.360 nan 0.000 0.409 14 E N 2.374 122.691 120.200 0.195 0.000 2.452 14 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 14 E C -0.929 175.823 176.600 0.253 0.000 0.987 14 E CA -0.148 56.356 56.400 0.174 0.000 0.926 14 E CB 0.382 30.147 29.700 0.108 0.000 0.934 14 E HN 0.261 nan 8.360 nan 0.000 0.452 15 F N 3.871 123.835 119.950 0.024 0.000 2.424 15 F HA 0.407 4.934 4.527 -0.000 0.000 0.356 15 F C -0.178 175.627 175.800 0.009 0.000 1.110 15 F CA -0.061 57.867 58.000 -0.120 0.000 1.161 15 F CB 0.357 39.183 39.000 -0.290 0.000 1.115 15 F HN 0.386 nan 8.300 nan 0.000 0.507 16 K N 8.140 128.110 120.400 -0.717 0.000 2.535 16 K HA 0.532 4.852 4.320 -0.000 0.000 0.253 16 K C -3.076 173.051 176.600 -0.788 0.000 0.953 16 K CA -1.752 54.207 56.287 -0.548 0.000 0.863 16 K CB 0.442 32.836 32.500 -0.177 0.000 1.111 16 K HN 0.556 nan 8.250 nan 0.000 0.431 17 P HA 0.253 nan 4.420 nan 0.000 0.271 17 P C 0.413 177.569 177.300 -0.240 0.000 1.233 17 P CA -0.398 62.434 63.100 -0.447 0.000 0.789 17 P CB 0.822 32.474 31.700 -0.080 0.000 0.951 18 I N 0.228 120.661 120.570 -0.227 0.000 2.500 18 I HA -0.103 4.067 4.170 -0.000 0.000 0.252 18 I C 0.660 176.518 176.117 -0.431 0.000 1.142 18 I CA 1.096 62.184 61.300 -0.352 0.000 1.451 18 I CB -0.411 37.286 38.000 -0.503 0.000 1.093 18 I HN 0.398 nan 8.210 nan 0.000 0.430 19 H N -0.047 119.019 119.070 -0.006 0.000 2.658 19 H HA 0.543 5.099 4.556 -0.000 0.000 0.337 19 H C 0.027 175.384 175.328 0.049 0.000 1.009 19 H CA -0.861 55.199 56.048 0.021 0.000 1.231 19 H CB 1.256 31.035 29.762 0.028 0.000 1.508 19 H HN 0.127 nan 8.280 nan 0.000 0.517 20 A N 2.422 125.332 122.820 0.150 0.000 2.598 20 A HA 0.307 4.627 4.320 -0.000 0.000 0.239 20 A C 1.632 179.298 177.584 0.135 0.000 1.032 20 A CA 0.985 53.090 52.037 0.114 0.000 0.760 20 A CB -0.838 18.202 19.000 0.068 0.000 0.946 20 A HN 1.291 nan 8.150 nan 0.000 0.512 21 G N 1.702 110.594 108.800 0.154 0.000 2.175 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 21 G C -0.039 175.024 174.900 0.272 0.000 0.979 21 G CA 0.933 46.110 45.100 0.128 0.000 0.663 21 G HN 1.007 nan 8.290 nan 0.000 0.533 22 E N -1.376 119.023 120.200 0.332 0.000 2.343 22 E HA 0.695 5.045 4.350 -0.000 0.000 0.270 22 E C -0.936 175.803 176.600 0.232 0.000 0.895 22 E CA -1.020 55.542 56.400 0.270 0.000 0.767 22 E CB 3.010 32.822 29.700 0.186 0.000 1.248 22 E HN 0.192 nan 8.360 nan 0.000 0.440 23 V N 0.634 120.635 119.914 0.145 0.000 2.733 23 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 23 V C -0.230 175.904 176.094 0.067 0.000 1.084 23 V CA -0.863 61.481 62.300 0.073 0.000 0.905 23 V CB 2.114 33.880 31.823 -0.095 0.000 1.010 23 V HN 0.791 nan 8.190 nan 0.000 0.424 24 G N 3.725 112.578 108.800 0.088 0.000 2.422 24 G HA2 0.696 4.656 3.960 -0.000 0.000 0.317 24 G HA3 0.696 4.656 3.960 -0.000 0.000 0.317 24 G C -0.928 174.026 174.900 0.090 0.000 1.210 24 G CA -0.463 44.679 45.100 0.070 0.000 0.930 24 G HN 0.651 nan 8.290 nan 0.000 0.468 25 M N 3.061 122.680 119.600 0.031 0.000 2.464 25 M HA 0.722 5.202 4.480 -0.000 0.000 0.308 25 M C -2.223 174.104 176.300 0.045 0.000 1.127 25 M CA -1.130 54.195 55.300 0.041 0.000 0.913 25 M CB 2.713 35.273 32.600 -0.067 0.000 1.689 25 M HN 0.519 nan 8.290 nan 0.000 0.445 26 Y N 3.805 124.006 120.300 -0.166 0.000 2.386 26 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 26 Y C -2.048 173.648 175.900 -0.340 0.000 1.002 26 Y CA -0.633 57.285 58.100 -0.302 0.000 1.068 26 Y CB 1.692 39.811 38.460 -0.569 0.000 1.203 26 Y HN 0.472 nan 8.280 nan 0.000 0.443 27 V N 5.082 124.586 119.914 -0.684 0.000 2.656 27 V HA 0.290 4.410 4.120 -0.000 0.000 0.307 27 V C -0.548 175.245 176.094 -0.502 0.000 1.051 27 V CA -1.137 60.876 62.300 -0.479 0.000 0.893 27 V CB 1.634 33.267 31.823 -0.315 0.000 0.999 27 V HN 0.959 nan 8.190 nan 0.000 0.426 28 C N 4.468 123.737 119.300 -0.052 0.000 2.648 28 C HA 0.496 4.955 4.460 -0.000 0.000 0.415 28 C C 1.428 176.509 174.990 0.151 0.000 1.366 28 C CA 0.104 59.204 59.018 0.137 0.000 1.756 28 C CB -0.692 27.313 27.740 0.441 0.000 2.549 28 C HN 1.087 nan 8.230 nan 0.000 0.597 29 G N 1.972 110.791 108.800 0.030 0.000 2.508 29 G HA2 0.639 4.599 3.960 -0.000 0.000 0.278 29 G HA3 0.639 4.599 3.960 -0.000 0.000 0.278 29 G C -0.206 174.736 174.900 0.071 0.000 1.389 29 G CA 0.192 45.294 45.100 0.003 0.000 1.050 29 G HN 1.017 nan 8.290 nan 0.000 0.522 30 I N -1.725 118.833 120.570 -0.019 0.000 2.707 30 I HA 0.732 4.902 4.170 -0.000 0.000 0.309 30 I C 0.701 176.804 176.117 -0.024 0.000 1.001 30 I CA -0.942 60.344 61.300 -0.023 0.000 1.129 30 I CB 1.461 39.478 38.000 0.027 0.000 1.308 30 I HN 0.462 nan 8.210 nan 0.000 0.466 31 T N 4.453 119.021 114.554 0.023 0.000 2.727 31 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 31 T C 0.760 175.474 174.700 0.024 0.000 0.915 31 T CA 0.663 62.773 62.100 0.017 0.000 1.066 31 T CB 0.319 69.208 68.868 0.036 0.000 0.891 31 T HN 1.478 nan 8.240 nan 0.000 0.516 32 V N 3.539 123.440 119.914 -0.022 0.000 1.959 32 V HA 0.398 4.518 4.120 -0.000 0.000 0.242 32 V C 1.183 177.274 176.094 -0.006 0.000 1.613 32 V CA 0.788 63.066 62.300 -0.037 0.000 1.566 32 V CB -1.852 29.924 31.823 -0.079 0.000 1.547 32 V HN 1.160 nan 8.190 nan 0.000 0.503 33 Y N 0.071 120.385 120.300 0.024 0.000 2.464 33 Y HA 0.467 5.017 4.550 -0.000 0.000 0.288 33 Y C 0.940 176.857 175.900 0.030 0.000 1.133 33 Y CA 1.655 59.772 58.100 0.028 0.000 1.223 33 Y CB -0.205 38.280 38.460 0.042 0.000 1.187 33 Y HN 0.779 nan 8.280 nan 0.000 0.539 34 D N -0.927 119.503 120.400 0.050 0.000 2.812 34 D HA 0.594 5.234 4.640 -0.000 0.000 0.318 34 D C -0.964 175.376 176.300 0.067 0.000 1.234 34 D CA -0.436 53.596 54.000 0.052 0.000 0.989 34 D CB 0.596 41.434 40.800 0.064 0.000 1.442 34 D HN 0.370 nan 8.370 nan 0.000 0.537 35 L N 0.156 121.426 121.223 0.078 0.000 2.461 35 L HA 0.476 4.816 4.340 -0.000 0.000 0.272 35 L C 1.608 178.567 176.870 0.147 0.000 1.197 35 L CA -0.182 54.706 54.840 0.081 0.000 0.836 35 L CB -0.001 42.106 42.059 0.081 0.000 1.105 35 L HN 0.983 nan 8.230 nan 0.000 0.477 36 C N 3.461 122.838 119.300 0.129 0.000 2.662 36 C HA 0.358 4.818 4.460 -0.000 0.000 0.420 36 C C 0.780 175.857 174.990 0.146 0.000 1.314 36 C CA -0.359 58.780 59.018 0.202 0.000 1.963 36 C CB -0.884 27.024 27.740 0.280 0.000 2.686 36 C HN 0.893 nan 8.230 nan 0.000 0.609 37 H N 2.807 121.878 119.070 0.001 0.000 2.508 37 H HA 0.490 5.046 4.556 -0.000 0.000 0.344 37 H C 0.997 176.261 175.328 -0.107 0.000 1.192 37 H CA -0.124 55.823 56.048 -0.169 0.000 1.290 37 H CB 0.360 29.804 29.762 -0.529 0.000 1.571 37 H HN 0.644 nan 8.280 nan 0.000 0.555 38 I N 0.522 121.062 120.570 -0.049 0.000 2.236 38 I HA -0.163 4.007 4.170 -0.000 0.000 0.249 38 I C 2.470 178.563 176.117 -0.039 0.000 1.102 38 I CA 1.784 63.066 61.300 -0.030 0.000 1.365 38 I CB -1.446 36.504 38.000 -0.084 0.000 1.051 38 I HN 0.758 nan 8.210 nan 0.000 0.420 39 G N 0.049 108.855 108.800 0.010 0.000 2.476 39 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 39 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 39 G C 1.595 176.411 174.900 -0.140 0.000 1.164 39 G CA 1.365 46.469 45.100 0.008 0.000 0.768 39 G HN 0.627 nan 8.290 nan 0.000 0.560 40 H N -0.090 118.641 119.070 -0.564 0.000 2.423 40 H HA 0.012 4.568 4.556 -0.000 0.000 0.297 40 H C 2.886 178.120 175.328 -0.157 0.000 1.075 40 H CA 0.148 55.983 56.048 -0.356 0.000 1.342 40 H CB 0.118 29.762 29.762 -0.197 0.000 1.395 40 H HN 0.431 nan 8.280 nan 0.000 0.530 41 G N 0.938 109.776 108.800 0.063 0.000 2.402 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 41 G C 1.779 176.663 174.900 -0.028 0.000 1.162 41 G CA 0.105 45.254 45.100 0.082 0.000 0.777 41 G HN 0.190 nan 8.290 nan 0.000 0.539 42 R N 0.422 120.885 120.500 -0.061 0.000 2.070 42 R HA -0.078 4.261 4.340 -0.000 0.000 0.233 42 R C 2.645 178.840 176.300 -0.175 0.000 1.137 42 R CA 2.038 58.072 56.100 -0.110 0.000 0.945 42 R CB -1.199 29.040 30.300 -0.101 0.000 0.845 42 R HN 0.320 nan 8.270 nan 0.000 0.430 43 T N 1.179 115.595 114.554 -0.230 0.000 2.635 43 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 43 T C 1.652 176.182 174.700 -0.283 0.000 1.040 43 T CA 2.000 63.916 62.100 -0.307 0.000 1.156 43 T CB -0.396 68.154 68.868 -0.530 0.000 0.863 43 T HN 0.183 nan 8.240 nan 0.000 0.430 44 F N 0.562 120.473 119.950 -0.064 0.000 2.407 44 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 44 F C 2.315 178.008 175.800 -0.178 0.000 1.097 44 F CA -0.333 57.577 58.000 -0.151 0.000 1.422 44 F CB -1.007 37.696 39.000 -0.494 0.000 1.067 44 F HN -0.005 nan 8.300 nan 0.000 0.539 45 V N -0.266 119.607 119.914 -0.069 0.000 2.346 45 V HA -0.194 3.925 4.120 -0.000 0.000 0.244 45 V C 2.597 178.575 176.094 -0.194 0.000 1.037 45 V CA 1.504 63.743 62.300 -0.101 0.000 1.029 45 V CB -1.127 30.642 31.823 -0.090 0.000 0.663 45 V HN 0.308 nan 8.190 nan 0.000 0.454 46 A N -0.129 122.515 122.820 -0.293 0.000 1.873 46 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 46 A C 2.011 179.160 177.584 -0.725 0.000 1.193 46 A CA 2.217 53.931 52.037 -0.538 0.000 0.629 46 A CB -0.893 17.722 19.000 -0.642 0.000 0.826 46 A HN 0.510 nan 8.150 nan 0.000 0.447 47 F N -0.363 119.372 119.950 -0.358 0.000 2.502 47 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 47 F C 2.007 177.569 175.800 -0.396 0.000 1.111 47 F CA 1.152 58.901 58.000 -0.418 0.000 1.445 47 F CB -0.180 38.654 39.000 -0.277 0.000 1.081 47 F HN 0.359 nan 8.300 nan 0.000 0.558 48 D N 0.070 120.397 120.400 -0.123 0.000 2.149 48 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 48 D C 2.155 178.359 176.300 -0.161 0.000 0.972 48 D CA 0.991 54.937 54.000 -0.091 0.000 0.835 48 D CB -0.003 40.781 40.800 -0.026 0.000 0.966 48 D HN 0.041 nan 8.370 nan 0.000 0.476 49 V N -0.097 119.680 119.914 -0.228 0.000 2.343 49 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 49 V C 2.585 178.520 176.094 -0.266 0.000 1.051 49 V CA 1.184 63.356 62.300 -0.214 0.000 1.036 49 V CB -0.338 31.325 31.823 -0.267 0.000 0.654 49 V HN 0.160 nan 8.190 nan 0.000 0.451 50 V N 0.275 119.863 119.914 -0.542 0.000 2.261 50 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 50 V C 2.715 178.627 176.094 -0.304 0.000 1.047 50 V CA 2.178 64.061 62.300 -0.696 0.000 1.015 50 V CB -1.118 30.133 31.823 -0.954 0.000 0.642 50 V HN 0.565 nan 8.190 nan 0.000 0.446 51 A N -0.143 122.477 122.820 -0.332 0.000 1.865 51 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 51 A C 2.346 179.892 177.584 -0.064 0.000 1.191 51 A CA 2.084 53.971 52.037 -0.251 0.000 0.623 51 A CB -0.576 18.212 19.000 -0.354 0.000 0.826 51 A HN 0.504 nan 8.150 nan 0.000 0.444 52 R N -2.318 118.169 120.500 -0.022 0.000 2.091 52 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 52 R C 2.178 178.586 176.300 0.180 0.000 1.136 52 R CA 1.849 57.990 56.100 0.069 0.000 0.959 52 R CB -0.515 29.817 30.300 0.054 0.000 0.856 52 R HN 0.689 nan 8.270 nan 0.000 0.437 53 Y N 1.248 121.599 120.300 0.084 0.000 2.200 53 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 53 Y C 1.865 177.925 175.900 0.266 0.000 1.137 53 Y CA 1.204 59.439 58.100 0.226 0.000 1.163 53 Y CB -0.205 38.402 38.460 0.244 0.000 0.988 53 Y HN -0.050 nan 8.280 nan 0.000 0.518 54 L N -0.396 120.874 121.223 0.079 0.000 2.042 54 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 54 L C 2.595 179.543 176.870 0.130 0.000 1.076 54 L CA 1.630 56.494 54.840 0.040 0.000 0.749 54 L CB -0.485 41.523 42.059 -0.085 0.000 0.893 54 L HN 0.117 nan 8.230 nan 0.000 0.432 55 R N -0.956 119.607 120.500 0.104 0.000 2.075 55 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 55 R C 2.297 178.658 176.300 0.101 0.000 1.126 55 R CA 1.503 57.668 56.100 0.108 0.000 0.963 55 R CB -0.522 29.838 30.300 0.100 0.000 0.858 55 R HN 0.165 nan 8.270 nan 0.000 0.435 56 F N 1.759 121.687 119.950 -0.037 0.000 2.120 56 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 56 F C 1.692 177.426 175.800 -0.110 0.000 1.095 56 F CA 1.464 59.439 58.000 -0.042 0.000 1.249 56 F CB -0.234 38.782 39.000 0.026 0.000 0.995 56 F HN -0.067 nan 8.300 nan 0.000 0.480 57 L N -0.550 120.511 121.223 -0.269 0.000 2.465 57 L HA 0.092 4.432 4.340 -0.000 0.000 0.224 57 L C 1.888 178.558 176.870 -0.333 0.000 1.145 57 L CA 0.883 55.499 54.840 -0.374 0.000 0.834 57 L CB -0.961 40.922 42.059 -0.294 0.000 0.944 57 L HN 0.485 nan 8.230 nan 0.000 0.451 58 G N -1.875 106.795 108.800 -0.216 0.000 2.184 58 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.206 58 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.206 58 G C 0.003 174.805 174.900 -0.163 0.000 0.995 58 G CA -0.643 44.338 45.100 -0.198 0.000 0.651 58 G HN 0.208 nan 8.290 nan 0.000 0.511 59 Y N 0.902 121.177 120.300 -0.042 0.000 2.411 59 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 59 Y C 1.103 177.007 175.900 0.006 0.000 1.186 59 Y CA 0.474 58.573 58.100 -0.002 0.000 1.381 59 Y CB 0.777 39.245 38.460 0.013 0.000 1.273 59 Y HN 0.095 nan 8.280 nan 0.000 0.546 60 K N 4.633 125.154 120.400 0.200 0.000 2.263 60 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 60 K C -1.563 175.117 176.600 0.134 0.000 1.089 60 K CA -0.609 55.751 56.287 0.121 0.000 0.907 60 K CB 0.167 32.716 32.500 0.081 0.000 1.148 60 K HN 0.593 nan 8.250 nan 0.000 0.470 61 L N 3.943 125.228 121.223 0.104 0.000 2.317 61 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 61 L C -1.038 175.872 176.870 0.068 0.000 1.024 61 L CA -0.081 54.802 54.840 0.073 0.000 0.810 61 L CB 1.284 43.368 42.059 0.042 0.000 1.240 61 L HN 0.580 nan 8.230 nan 0.000 0.427 62 K N 4.333 124.770 120.400 0.062 0.000 2.449 62 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 62 K C -1.901 174.756 176.600 0.096 0.000 0.989 62 K CA -0.655 55.668 56.287 0.060 0.000 0.916 62 K CB 0.653 33.170 32.500 0.029 0.000 1.136 62 K HN 0.619 nan 8.250 nan 0.000 0.439 63 Y N 4.849 125.113 120.300 -0.059 0.000 2.385 63 Y HA 0.357 4.907 4.550 -0.000 0.000 0.341 63 Y C -1.330 174.504 175.900 -0.110 0.000 0.965 63 Y CA -1.074 56.973 58.100 -0.089 0.000 1.180 63 Y CB 0.867 39.282 38.460 -0.075 0.000 1.139 63 Y HN 0.224 nan 8.280 nan 0.000 0.502 64 V N 8.176 128.043 119.914 -0.078 0.000 2.370 64 V HA 0.542 4.662 4.120 -0.000 0.000 0.283 64 V C -0.396 175.363 176.094 -0.558 0.000 1.023 64 V CA -0.849 61.287 62.300 -0.273 0.000 0.857 64 V CB 1.446 33.234 31.823 -0.058 0.000 0.985 64 V HN 0.698 nan 8.190 nan 0.000 0.443 65 R N 4.820 124.924 120.500 -0.660 0.000 2.483 65 R HA 0.395 4.735 4.340 -0.000 0.000 0.303 65 R C -0.113 175.916 176.300 -0.452 0.000 0.987 65 R CA -0.508 55.185 56.100 -0.679 0.000 0.881 65 R CB 1.164 31.050 30.300 -0.690 0.000 1.177 65 R HN 0.918 nan 8.270 nan 0.000 0.451 66 N N 4.855 123.313 118.700 -0.403 0.000 2.364 66 N HA 0.233 4.973 4.740 -0.000 0.000 0.264 66 N C -0.527 174.885 175.510 -0.163 0.000 1.263 66 N CA -0.129 52.816 53.050 -0.176 0.000 0.959 66 N CB 1.006 39.499 38.487 0.010 0.000 1.204 66 N HN 0.487 nan 8.380 nan 0.000 0.550 67 I N -0.460 120.039 120.570 -0.118 0.000 2.607 67 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 67 I C -0.696 175.375 176.117 -0.076 0.000 1.129 67 I CA -0.653 60.573 61.300 -0.123 0.000 1.042 67 I CB 2.366 40.272 38.000 -0.157 0.000 1.242 67 I HN 0.416 nan 8.210 nan 0.000 0.421 68 T N 3.561 118.081 114.554 -0.056 0.000 2.910 68 T HA 0.128 4.478 4.350 -0.000 0.000 0.323 68 T C 0.483 175.165 174.700 -0.030 0.000 1.091 68 T CA -0.498 61.582 62.100 -0.032 0.000 0.960 68 T CB 0.040 68.895 68.868 -0.021 0.000 1.024 68 T HN 0.598 nan 8.240 nan 0.000 0.509 69 D N 1.198 121.582 120.400 -0.027 0.000 2.340 69 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 69 D C 0.552 176.876 176.300 0.040 0.000 1.039 69 D CA -0.045 53.954 54.000 -0.002 0.000 0.866 69 D CB -0.229 40.569 40.800 -0.005 0.000 0.913 69 D HN 0.523 nan 8.370 nan 0.000 0.523 70 I N -0.585 120.004 120.570 0.031 0.000 2.542 70 I HA 0.649 4.819 4.170 -0.000 0.000 0.278 70 I C -0.395 175.735 176.117 0.021 0.000 1.069 70 I CA -0.283 61.053 61.300 0.061 0.000 1.100 70 I CB 1.043 39.098 38.000 0.092 0.000 1.204 70 I HN 0.191 nan 8.210 nan 0.000 0.470 71 D N 2.139 122.550 120.400 0.018 0.000 2.661 71 D HA 0.515 5.155 4.640 -0.000 0.000 0.228 71 D C 0.386 176.688 176.300 0.003 0.000 1.210 71 D CA 0.278 54.275 54.000 -0.005 0.000 0.826 71 D CB 1.335 42.127 40.800 -0.014 0.000 1.542 71 D HN 0.529 nan 8.370 nan 0.000 0.447 72 D N 0.091 120.486 120.400 -0.008 0.000 2.160 72 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 72 D C 2.702 179.004 176.300 0.003 0.000 1.003 72 D CA 2.985 56.983 54.000 -0.004 0.000 0.846 72 D CB -0.552 40.242 40.800 -0.010 0.000 0.949 72 D HN 0.728 nan 8.370 nan 0.000 0.446 73 K N 0.849 121.251 120.400 0.003 0.000 2.228 73 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 73 K C 1.426 178.033 176.600 0.011 0.000 1.045 73 K CA 1.887 58.179 56.287 0.008 0.000 0.931 73 K CB -1.550 30.959 32.500 0.015 0.000 0.727 73 K HN 0.415 nan 8.250 nan 0.000 0.458 87 A N 0.014 122.858 122.820 0.040 0.000 1.930 87 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 87 A C 2.487 180.086 177.584 0.025 0.000 1.175 87 A CA 4.132 56.187 52.037 0.031 0.000 0.627 87 A CB -0.545 18.468 19.000 0.023 0.000 0.815 87 A HN 2.009 nan 8.150 nan 0.000 0.443 88 M N 0.043 119.656 119.600 0.023 0.000 2.175 88 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 88 M C 2.437 178.744 176.300 0.011 0.000 1.063 88 M CA 2.240 57.549 55.300 0.015 0.000 1.119 88 M CB -2.129 30.480 32.600 0.015 0.000 1.377 88 M HN 0.962 nan 8.290 nan 0.000 0.415 89 V N -1.309 118.617 119.914 0.019 0.000 2.453 89 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 89 V C 1.858 177.950 176.094 -0.003 0.000 1.048 89 V CA 2.329 64.632 62.300 0.007 0.000 1.049 89 V CB -1.307 30.529 31.823 0.021 0.000 0.672 89 V HN 0.577 nan 8.190 nan 0.000 0.457 90 D N 1.207 121.617 120.400 0.017 0.000 2.178 90 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 90 D C 2.507 178.812 176.300 0.008 0.000 0.980 90 D CA 2.176 56.188 54.000 0.020 0.000 0.842 90 D CB -0.215 40.607 40.800 0.038 0.000 0.948 90 D HN 0.661 nan 8.370 nan 0.000 0.472 91 R N 0.680 121.182 120.500 0.004 0.000 2.062 91 R HA 0.046 4.386 4.340 -0.000 0.000 0.229 91 R C 2.125 178.412 176.300 -0.021 0.000 1.128 91 R CA 1.148 57.247 56.100 -0.001 0.000 0.960 91 R CB -1.187 29.114 30.300 0.002 0.000 0.855 91 R HN 0.080 nan 8.270 nan 0.000 0.432 92 M N 0.799 120.379 119.600 -0.033 0.000 2.080 92 M HA -0.010 4.470 4.480 -0.000 0.000 0.260 92 M C 2.460 178.688 176.300 -0.121 0.000 1.068 92 M CA 1.444 56.706 55.300 -0.062 0.000 1.109 92 M CB -0.881 31.688 32.600 -0.052 0.000 1.342 92 M HN 0.323 nan 8.290 nan 0.000 0.405 93 I N 0.008 120.501 120.570 -0.128 0.000 2.315 93 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 93 I C 2.411 178.402 176.117 -0.211 0.000 1.125 93 I CA 1.238 62.404 61.300 -0.224 0.000 1.392 93 I CB -0.537 37.375 38.000 -0.147 0.000 1.065 93 I HN 0.228 nan 8.210 nan 0.000 0.424 94 A N -0.092 122.695 122.820 -0.054 0.000 1.975 94 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 94 A C 2.176 179.751 177.584 -0.015 0.000 1.170 94 A CA 1.034 53.091 52.037 0.033 0.000 0.656 94 A CB -0.267 18.758 19.000 0.041 0.000 0.821 94 A HN 0.319 nan 8.150 nan 0.000 0.449 95 E N -0.222 119.941 120.200 -0.061 0.000 2.106 95 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 95 E C 1.941 178.465 176.600 -0.125 0.000 0.984 95 E CA 1.502 57.866 56.400 -0.060 0.000 0.806 95 E CB -0.279 29.390 29.700 -0.052 0.000 0.750 95 E HN 0.610 nan 8.360 nan 0.000 0.458 96 M N -0.737 118.708 119.600 -0.258 0.000 2.123 96 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 96 M C 1.748 177.742 176.300 -0.509 0.000 1.069 96 M CA 1.487 56.474 55.300 -0.522 0.000 1.133 96 M CB -0.243 31.916 32.600 -0.736 0.000 1.356 96 M HN 0.198 nan 8.290 nan 0.000 0.415 97 H N 1.181 120.075 119.070 -0.293 0.000 2.390 97 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 97 H C 2.376 177.678 175.328 -0.045 0.000 1.106 97 H CA 2.411 58.374 56.048 -0.141 0.000 1.297 97 H CB -0.697 29.016 29.762 -0.082 0.000 1.375 97 H HN 0.529 nan 8.280 nan 0.000 0.509 98 K N 1.380 121.822 120.400 0.069 0.000 1.985 98 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 98 K C 1.963 178.619 176.600 0.093 0.000 1.047 98 K CA 1.767 58.095 56.287 0.069 0.000 0.932 98 K CB -0.680 31.843 32.500 0.039 0.000 0.716 98 K HN 0.327 nan 8.250 nan 0.000 0.439 99 D N -0.332 120.108 120.400 0.066 0.000 2.092 99 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 99 D C 1.908 178.393 176.300 0.309 0.000 0.994 99 D CA 1.273 55.365 54.000 0.153 0.000 0.828 99 D CB -0.367 40.510 40.800 0.128 0.000 0.963 99 D HN 0.324 nan 8.370 nan 0.000 0.450 100 F N 1.767 121.756 119.950 0.064 0.000 2.091 100 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 100 F C 2.219 178.066 175.800 0.078 0.000 1.103 100 F CA 0.863 58.903 58.000 0.067 0.000 1.228 100 F CB -1.040 37.975 39.000 0.025 0.000 0.984 100 F HN -0.079 nan 8.300 nan 0.000 0.477 101 D N -0.270 120.299 120.400 0.281 0.000 2.178 101 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 101 D C 2.275 178.661 176.300 0.142 0.000 0.980 101 D CA 1.246 55.349 54.000 0.172 0.000 0.842 101 D CB -0.430 40.444 40.800 0.124 0.000 0.948 101 D HN 0.208 nan 8.370 nan 0.000 0.472 102 A N -0.015 122.897 122.820 0.154 0.000 2.014 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 102 A C 1.859 179.529 177.584 0.143 0.000 1.163 102 A CA 0.504 52.623 52.037 0.136 0.000 0.652 102 A CB -0.359 18.721 19.000 0.135 0.000 0.808 102 A HN 0.234 nan 8.150 nan 0.000 0.449 103 L N -0.350 120.967 121.223 0.157 0.000 2.688 103 L HA 0.103 4.443 4.340 -0.000 0.000 0.234 103 L C 0.651 177.584 176.870 0.105 0.000 1.192 103 L CA -0.183 54.741 54.840 0.139 0.000 0.984 103 L CB -0.466 41.676 42.059 0.139 0.000 1.232 103 L HN 0.405 nan 8.230 nan 0.000 0.465 104 N N 1.197 119.959 118.700 0.103 0.000 2.693 104 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 104 N C -0.105 175.444 175.510 0.065 0.000 1.119 104 N CA 0.651 53.749 53.050 0.080 0.000 0.717 104 N CB -0.963 37.567 38.487 0.071 0.000 1.071 104 N HN 0.352 nan 8.380 nan 0.000 0.555 105 I N 1.520 122.132 120.570 0.071 0.000 2.396 105 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 105 I C 1.165 177.327 176.117 0.074 0.000 1.056 105 I CA -0.459 60.867 61.300 0.043 0.000 1.365 105 I CB 0.536 38.515 38.000 -0.034 0.000 1.407 105 I HN -0.026 nan 8.210 nan 0.000 0.509 106 L N 6.696 127.965 121.223 0.076 0.000 2.439 106 L HA 0.256 4.596 4.340 -0.000 0.000 0.269 106 L C 0.881 177.809 176.870 0.097 0.000 1.179 106 L CA -0.518 54.374 54.840 0.088 0.000 0.828 106 L CB 0.051 42.165 42.059 0.092 0.000 1.106 106 L HN 0.541 nan 8.230 nan 0.000 0.467 107 R N 2.108 122.647 120.500 0.064 0.000 2.590 107 R HA 0.212 4.552 4.340 -0.000 0.000 0.274 107 R C -2.116 174.176 176.300 -0.014 0.000 1.061 107 R CA -1.370 54.745 56.100 0.026 0.000 1.081 107 R CB 0.253 30.546 30.300 -0.011 0.000 0.984 107 R HN 0.348 nan 8.270 nan 0.000 0.448 108 P HA 0.054 nan 4.420 nan 0.000 0.275 108 P C 0.086 177.299 177.300 -0.145 0.000 1.266 108 P CA -0.350 62.541 63.100 -0.348 0.000 0.793 108 P CB 0.600 31.912 31.700 -0.647 0.000 1.074 109 D N -0.611 119.726 120.400 -0.105 0.000 2.234 109 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 109 D C 0.395 176.658 176.300 -0.062 0.000 0.962 109 D CA 1.545 55.521 54.000 -0.040 0.000 0.855 109 D CB 0.208 41.010 40.800 0.005 0.000 0.951 109 D HN 0.236 nan 8.370 nan 0.000 0.500 110 M N 0.126 119.658 119.600 -0.113 0.000 2.322 110 M HA 0.227 4.707 4.480 -0.000 0.000 0.286 110 M C -1.061 175.152 176.300 -0.145 0.000 1.111 110 M CA -0.171 55.075 55.300 -0.090 0.000 0.941 110 M CB 3.033 35.597 32.600 -0.060 0.000 1.671 110 M HN -0.288 nan 8.290 nan 0.000 0.470 111 E N 4.063 124.202 120.200 -0.102 0.000 3.303 111 E HA 0.306 4.656 4.350 -0.000 0.000 0.215 111 E C -2.256 174.290 176.600 -0.090 0.000 1.181 111 E CA -1.495 54.830 56.400 -0.126 0.000 0.998 111 E CB 1.310 30.956 29.700 -0.090 0.000 1.312 111 E HN 0.319 nan 8.360 nan 0.000 0.412 112 P HA 0.107 nan 4.420 nan 0.000 0.271 112 P C -0.402 176.829 177.300 -0.114 0.000 1.216 112 P CA 0.008 63.059 63.100 -0.082 0.000 0.771 112 P CB 0.751 32.296 31.700 -0.258 0.000 0.864 113 R N 1.822 122.254 120.500 -0.114 0.000 2.445 113 R HA 0.593 4.933 4.340 -0.000 0.000 0.308 113 R C 1.448 177.719 176.300 -0.048 0.000 0.961 113 R CA -0.052 55.952 56.100 -0.160 0.000 0.862 113 R CB 0.207 30.309 30.300 -0.330 0.000 1.144 113 R HN 0.570 nan 8.270 nan 0.000 0.447 114 A N 1.173 123.976 122.820 -0.029 0.000 1.954 114 A HA -0.207 4.113 4.320 -0.000 0.000 0.222 114 A C 2.196 179.775 177.584 -0.008 0.000 1.199 114 A CA 2.683 54.722 52.037 0.003 0.000 0.657 114 A CB -0.934 18.049 19.000 -0.029 0.000 0.823 114 A HN 0.828 nan 8.150 nan 0.000 0.463 115 T N -1.108 113.437 114.554 -0.014 0.000 2.849 115 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 115 T C 1.318 176.166 174.700 0.247 0.000 1.066 115 T CA 1.730 63.859 62.100 0.048 0.000 1.130 115 T CB -0.383 68.624 68.868 0.232 0.000 0.864 115 T HN 0.708 nan 8.240 nan 0.000 0.481 116 H N -0.425 118.664 119.070 0.031 0.000 2.539 116 H HA 0.223 4.779 4.556 -0.000 0.000 0.269 116 H C 0.300 175.408 175.328 -0.367 0.000 0.980 116 H CA 0.148 56.136 56.048 -0.100 0.000 1.152 116 H CB -0.037 29.673 29.762 -0.087 0.000 1.407 116 H HN 0.435 nan 8.280 nan 0.000 0.564 117 H N -0.311 118.795 119.070 0.060 0.000 2.591 117 H HA 0.182 4.738 4.556 -0.000 0.000 0.241 117 H C 1.137 176.464 175.328 -0.001 0.000 1.292 117 H CA -0.231 55.837 56.048 0.032 0.000 1.022 117 H CB 0.423 30.210 29.762 0.042 0.000 1.875 117 H HN 0.085 nan 8.280 nan 0.000 0.570 118 I N 0.302 120.865 120.570 -0.012 0.000 2.252 118 I HA -0.147 4.022 4.170 -0.000 0.000 0.245 118 I C 2.407 178.548 176.117 0.038 0.000 1.102 118 I CA 1.195 62.484 61.300 -0.019 0.000 1.385 118 I CB -0.958 36.948 38.000 -0.157 0.000 1.064 118 I HN 0.455 nan 8.210 nan 0.000 0.414 119 A N 0.832 123.665 122.820 0.021 0.000 1.902 119 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 119 A C 2.473 180.091 177.584 0.057 0.000 1.181 119 A CA 2.202 54.250 52.037 0.018 0.000 0.623 119 A CB -0.974 18.029 19.000 0.005 0.000 0.818 119 A HN 0.469 nan 8.150 nan 0.000 0.443 120 E N 0.202 120.460 120.200 0.096 0.000 2.077 120 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 120 E C 1.852 178.537 176.600 0.141 0.000 0.989 120 E CA 1.411 57.892 56.400 0.135 0.000 0.800 120 E CB -0.813 29.009 29.700 0.203 0.000 0.746 120 E HN 0.700 nan 8.360 nan 0.000 0.452 121 I N 0.460 121.122 120.570 0.153 0.000 2.142 121 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 121 I C 3.181 179.404 176.117 0.176 0.000 1.078 121 I CA 1.693 63.102 61.300 0.183 0.000 1.343 121 I CB -0.533 37.612 38.000 0.242 0.000 1.046 121 I HN 0.432 nan 8.210 nan 0.000 0.405 122 I N 0.958 121.599 120.570 0.118 0.000 2.179 122 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 122 I C 2.878 179.099 176.117 0.173 0.000 1.088 122 I CA 2.608 63.981 61.300 0.123 0.000 1.357 122 I CB -1.888 36.055 38.000 -0.094 0.000 1.051 122 I HN 0.403 nan 8.210 nan 0.000 0.409 123 E N 0.207 120.467 120.200 0.099 0.000 2.097 123 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 123 E C 2.219 178.899 176.600 0.133 0.000 1.000 123 E CA 1.809 58.267 56.400 0.097 0.000 0.804 123 E CB -0.990 28.759 29.700 0.082 0.000 0.740 123 E HN 0.837 nan 8.360 nan 0.000 0.454 124 L N 0.745 122.054 121.223 0.143 0.000 2.056 124 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 124 L C 2.688 179.628 176.870 0.116 0.000 1.078 124 L CA 2.729 57.648 54.840 0.130 0.000 0.749 124 L CB -0.552 41.589 42.059 0.136 0.000 0.901 124 L HN 0.398 nan 8.230 nan 0.000 0.433 125 T N -0.422 114.217 114.554 0.143 0.000 2.746 125 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 125 T C 1.985 176.765 174.700 0.133 0.000 1.039 125 T CA 1.577 63.720 62.100 0.072 0.000 1.142 125 T CB -0.562 68.265 68.868 -0.069 0.000 0.866 125 T HN 0.622 nan 8.240 nan 0.000 0.444 126 E N 1.238 121.620 120.200 0.304 0.000 2.085 126 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 126 E C 2.330 179.020 176.600 0.149 0.000 0.994 126 E CA 1.978 58.560 56.400 0.303 0.000 0.801 126 E CB -1.616 28.208 29.700 0.207 0.000 0.743 126 E HN 0.768 nan 8.360 nan 0.000 0.453 127 Q N -0.042 119.826 119.800 0.113 0.000 2.226 127 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 127 Q C 2.387 178.422 176.000 0.058 0.000 0.975 127 Q CA 1.427 57.276 55.803 0.078 0.000 0.866 127 Q CB -0.630 28.155 28.738 0.078 0.000 0.915 127 Q HN 0.687 nan 8.270 nan 0.000 0.440 128 L N -0.856 120.398 121.223 0.051 0.000 2.162 128 L HA 0.034 4.373 4.340 -0.000 0.000 0.205 128 L C 2.545 179.400 176.870 -0.025 0.000 1.086 128 L CA 0.711 55.571 54.840 0.033 0.000 0.778 128 L CB -0.130 41.942 42.059 0.023 0.000 0.928 128 L HN 0.370 nan 8.230 nan 0.000 0.446 129 I N 0.030 120.591 120.570 -0.014 0.000 2.202 129 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 129 I C 2.783 178.895 176.117 -0.009 0.000 1.091 129 I CA 1.073 62.360 61.300 -0.022 0.000 1.368 129 I CB -0.381 37.655 38.000 0.060 0.000 1.058 129 I HN 0.164 nan 8.210 nan 0.000 0.410 130 A N 0.903 123.738 122.820 0.026 0.000 1.978 130 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 130 A C 2.313 179.882 177.584 -0.024 0.000 1.170 130 A CA 2.360 54.406 52.037 0.015 0.000 0.636 130 A CB -0.757 18.265 19.000 0.036 0.000 0.810 130 A HN 0.421 nan 8.150 nan 0.000 0.448 131 K N -0.988 119.386 120.400 -0.044 0.000 2.397 131 K HA 0.451 4.771 4.320 -0.000 0.000 0.202 131 K C 1.134 177.535 176.600 -0.331 0.000 1.022 131 K CA 0.906 57.129 56.287 -0.107 0.000 1.141 131 K CB -1.223 31.281 32.500 0.006 0.000 0.857 131 K HN 1.929 nan 8.250 nan 0.000 0.514 132 G N 1.382 110.023 108.800 -0.264 0.000 2.333 132 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 132 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 132 G C 0.340 174.917 174.900 -0.539 0.000 1.059 132 G CA 0.429 45.332 45.100 -0.328 0.000 1.050 132 G HN 0.662 nan 8.290 nan 0.000 0.508 133 H N -1.364 117.562 119.070 -0.240 0.000 3.170 133 H HA 0.556 5.112 4.556 -0.000 0.000 0.264 133 H C 1.193 176.114 175.328 -0.677 0.000 1.113 133 H CA 0.858 56.625 56.048 -0.469 0.000 1.194 133 H CB 1.187 30.690 29.762 -0.432 0.000 1.553 133 H HN 0.944 nan 8.280 nan 0.000 0.538 134 A N 0.744 123.360 122.820 -0.340 0.000 2.498 134 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 134 A C -1.615 175.830 177.584 -0.231 0.000 1.075 134 A CA -0.699 51.102 52.037 -0.392 0.000 0.714 134 A CB 1.811 20.609 19.000 -0.335 0.000 1.299 134 A HN 0.202 nan 8.150 nan 0.000 0.407 135 Y N -1.397 118.782 120.300 -0.201 0.000 2.597 135 Y HA 0.677 5.227 4.550 -0.000 0.000 0.340 135 Y C -1.266 174.552 175.900 -0.137 0.000 1.097 135 Y CA -1.725 56.290 58.100 -0.142 0.000 1.037 135 Y CB 0.698 39.088 38.460 -0.117 0.000 1.305 135 Y HN 0.434 nan 8.280 nan 0.000 0.463 136 V N 3.138 123.161 119.914 0.182 0.000 2.406 136 V HA 0.723 4.843 4.120 -0.000 0.000 0.272 136 V C 0.672 176.947 176.094 0.302 0.000 1.043 136 V CA -0.202 62.173 62.300 0.126 0.000 0.915 136 V CB 0.242 32.130 31.823 0.108 0.000 0.988 136 V HN 1.077 nan 8.190 nan 0.000 0.466 137 A N 3.380 126.379 122.820 0.299 0.000 2.313 137 A HA 0.305 4.625 4.320 -0.000 0.000 0.261 137 A C 1.167 178.831 177.584 0.133 0.000 1.090 137 A CA -0.396 51.807 52.037 0.277 0.000 0.807 137 A CB 0.115 19.297 19.000 0.305 0.000 1.055 137 A HN 0.835 nan 8.150 nan 0.000 0.492 138 D N 0.327 120.776 120.400 0.081 0.000 2.271 138 D HA -0.181 4.459 4.640 -0.000 0.000 0.207 138 D C 1.332 177.671 176.300 0.064 0.000 0.983 138 D CA 1.799 55.833 54.000 0.056 0.000 0.878 138 D CB -0.088 40.731 40.800 0.030 0.000 0.920 138 D HN 0.659 nan 8.370 nan 0.000 0.479 139 N N -0.009 118.735 118.700 0.075 0.000 2.409 139 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 139 N C 1.398 176.958 175.510 0.083 0.000 1.032 139 N CA 1.687 54.779 53.050 0.070 0.000 0.898 139 N CB 0.221 38.748 38.487 0.066 0.000 0.971 139 N HN 0.213 nan 8.380 nan 0.000 0.441 140 G N -0.688 108.171 108.800 0.098 0.000 2.213 140 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 140 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 140 G C -0.391 174.583 174.900 0.123 0.000 0.991 140 G CA 0.163 45.335 45.100 0.120 0.000 0.629 140 G HN 0.438 nan 8.290 nan 0.000 0.517 141 D N 0.424 120.878 120.400 0.090 0.000 2.399 141 D HA 0.417 5.057 4.640 -0.000 0.000 0.241 141 D C 0.719 177.006 176.300 -0.022 0.000 1.133 141 D CA 0.110 54.148 54.000 0.062 0.000 0.890 141 D CB 1.614 42.434 40.800 0.033 0.000 1.201 141 D HN 0.160 nan 8.370 nan 0.000 0.432 142 V N 4.191 124.050 119.914 -0.092 0.000 2.385 142 V HA 0.181 4.301 4.120 -0.000 0.000 0.269 142 V C 0.480 176.373 176.094 -0.335 0.000 1.043 142 V CA -0.444 61.665 62.300 -0.319 0.000 0.906 142 V CB 0.716 32.175 31.823 -0.606 0.000 0.995 142 V HN 0.364 nan 8.190 nan 0.000 0.467 143 M N 4.558 123.823 119.600 -0.560 0.000 2.528 143 M HA 0.476 4.956 4.480 -0.000 0.000 0.318 143 M C -0.606 175.246 176.300 -0.747 0.000 1.195 143 M CA -0.605 54.300 55.300 -0.658 0.000 1.000 143 M CB 1.787 33.871 32.600 -0.859 0.000 1.615 143 M HN 0.566 nan 8.290 nan 0.000 0.469 144 F N 1.876 121.341 119.950 -0.808 0.000 2.404 144 F HA 0.177 4.704 4.527 -0.000 0.000 0.358 144 F C 0.517 175.980 175.800 -0.561 0.000 1.120 144 F CA -0.364 57.169 58.000 -0.780 0.000 1.144 144 F CB 0.388 38.535 39.000 -1.423 0.000 1.133 144 F HN 0.478 nan 8.300 nan 0.000 0.495 145 D N 6.509 126.470 120.400 -0.732 0.000 2.545 145 D HA 0.026 4.666 4.640 -0.000 0.000 0.227 145 D C 1.463 177.624 176.300 -0.230 0.000 1.150 145 D CA 0.259 54.094 54.000 -0.274 0.000 1.046 145 D CB 0.447 41.177 40.800 -0.116 0.000 1.098 145 D HN 0.493 nan 8.370 nan 0.000 0.502 146 V N 4.659 124.597 119.914 0.039 0.000 2.252 146 V HA -0.276 3.844 4.120 -0.000 0.000 0.255 146 V C -0.532 175.581 176.094 0.032 0.000 1.071 146 V CA 1.859 64.227 62.300 0.114 0.000 1.050 146 V CB -1.300 30.442 31.823 -0.135 0.000 0.654 146 V HN 0.474 nan 8.190 nan 0.000 0.448 147 P HA -0.175 nan 4.420 nan 0.000 0.219 147 P C 1.625 178.957 177.300 0.052 0.000 1.145 147 P CA 2.002 65.117 63.100 0.024 0.000 0.813 147 P CB -0.302 31.406 31.700 0.014 0.000 0.771 148 T N -2.734 111.852 114.554 0.052 0.000 2.821 148 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 148 T C 0.861 175.666 174.700 0.176 0.000 1.046 148 T CA 0.707 62.877 62.100 0.116 0.000 1.139 148 T CB -0.787 68.204 68.868 0.205 0.000 0.871 148 T HN 0.087 nan 8.240 nan 0.000 0.454 149 D N 2.695 123.211 120.400 0.193 0.000 2.357 149 D HA 0.109 4.749 4.640 -0.000 0.000 0.265 149 D C -1.698 174.715 176.300 0.188 0.000 1.334 149 D CA -2.010 52.121 54.000 0.219 0.000 0.984 149 D CB 1.214 42.259 40.800 0.409 0.000 1.077 149 D HN 0.085 nan 8.370 nan 0.000 0.514 150 P HA -0.077 nan 4.420 nan 0.000 0.222 150 P C 0.802 178.158 177.300 0.093 0.000 1.147 150 P CA 1.126 64.286 63.100 0.100 0.000 0.790 150 P CB 0.281 32.026 31.700 0.075 0.000 0.780 151 T N -5.965 108.648 114.554 0.099 0.000 3.215 151 T HA 0.126 4.476 4.350 -0.000 0.000 0.271 151 T C 0.035 174.775 174.700 0.067 0.000 1.012 151 T CA -0.645 61.491 62.100 0.060 0.000 0.899 151 T CB -1.078 67.806 68.868 0.025 0.000 1.089 151 T HN -0.103 nan 8.240 nan 0.000 0.552 152 Y N 1.946 122.271 120.300 0.042 0.000 2.526 152 Y HA 0.406 4.956 4.550 -0.000 0.000 0.330 152 Y C 1.430 177.339 175.900 0.015 0.000 1.156 152 Y CA 1.093 59.223 58.100 0.050 0.000 1.419 152 Y CB 0.093 38.620 38.460 0.112 0.000 1.250 152 Y HN 0.490 nan 8.280 nan 0.000 0.540 153 G N 3.396 111.785 108.800 -0.685 0.000 2.157 153 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.239 153 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.239 153 G C 0.818 175.552 174.900 -0.276 0.000 0.982 153 G CA 0.360 45.193 45.100 -0.445 0.000 0.650 153 G HN 0.929 nan 8.290 nan 0.000 0.527 154 V N 0.380 120.152 119.914 -0.237 0.000 2.255 154 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 154 V C 2.607 178.582 176.094 -0.199 0.000 1.051 154 V CA 3.126 65.324 62.300 -0.170 0.000 1.018 154 V CB -0.151 31.596 31.823 -0.126 0.000 0.641 154 V HN 0.707 nan 8.190 nan 0.000 0.445 155 L N 0.789 121.848 121.223 -0.274 0.000 2.056 155 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 155 L C 2.540 179.266 176.870 -0.239 0.000 1.078 155 L CA 2.618 57.270 54.840 -0.313 0.000 0.749 155 L CB -0.480 41.261 42.059 -0.530 0.000 0.901 155 L HN 0.592 nan 8.230 nan 0.000 0.433 156 S N -1.549 114.014 115.700 -0.227 0.000 2.558 156 S HA 0.038 4.508 4.470 -0.000 0.000 0.217 156 S C 1.050 175.544 174.600 -0.177 0.000 0.975 156 S CA 0.102 58.189 58.200 -0.189 0.000 0.912 156 S CB -0.291 62.812 63.200 -0.160 0.000 0.776 156 S HN 0.460 nan 8.310 nan 0.000 0.526 157 R N 0.439 120.837 120.500 -0.170 0.000 3.538 157 R HA -0.178 4.161 4.340 -0.000 0.000 0.252 157 R C 0.406 176.606 176.300 -0.166 0.000 1.050 157 R CA 1.511 57.524 56.100 -0.145 0.000 0.699 157 R CB -2.985 27.257 30.300 -0.098 0.000 1.066 157 R HN 0.849 nan 8.270 nan 0.000 0.477 177 N N 0.411 119.154 118.700 0.072 0.000 2.362 177 N HA 0.563 5.303 4.740 -0.000 0.000 0.299 177 N C -1.994 173.560 175.510 0.073 0.000 1.170 177 N CA -1.719 51.365 53.050 0.057 0.000 0.825 177 N CB 2.714 41.232 38.487 0.052 0.000 1.299 177 N HN 0.003 nan 8.380 nan 0.000 0.502 178 P HA -0.029 nan 4.420 nan 0.000 0.222 178 P C 1.170 178.532 177.300 0.103 0.000 1.153 178 P CA 1.034 64.181 63.100 0.078 0.000 0.798 178 P CB -0.006 31.734 31.700 0.068 0.000 0.796 179 M N -0.949 118.709 119.600 0.097 0.000 2.419 179 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 179 M C 0.693 177.087 176.300 0.156 0.000 1.082 179 M CA 1.185 56.557 55.300 0.120 0.000 1.119 179 M CB -1.696 30.931 32.600 0.045 0.000 1.398 179 M HN -0.143 nan 8.290 nan 0.000 0.453 180 D N 1.279 121.750 120.400 0.117 0.000 2.474 180 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 180 D C -0.321 176.084 176.300 0.176 0.000 1.177 180 D CA 0.808 54.860 54.000 0.087 0.000 0.876 180 D CB 0.131 40.974 40.800 0.072 0.000 1.208 180 D HN 0.657 nan 8.370 nan 0.000 0.464 181 F N -2.077 117.930 119.950 0.094 0.000 2.629 181 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 181 F C -0.752 175.088 175.800 0.067 0.000 1.081 181 F CA -1.505 56.548 58.000 0.088 0.000 0.954 181 F CB 0.539 39.613 39.000 0.122 0.000 1.337 181 F HN 0.001 nan 8.300 nan 0.000 0.474 182 V N 3.396 123.472 119.914 0.269 0.000 2.470 182 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 182 V C 0.829 177.030 176.094 0.178 0.000 1.040 182 V CA 0.055 62.425 62.300 0.118 0.000 1.008 182 V CB 0.697 32.559 31.823 0.066 0.000 0.990 182 V HN 0.876 nan 8.190 nan 0.000 0.477 183 L N 4.552 125.809 121.223 0.058 0.000 2.200 183 L HA 0.230 4.570 4.340 -0.000 0.000 0.200 183 L C 0.552 177.531 176.870 0.182 0.000 1.072 183 L CA 0.834 55.744 54.840 0.117 0.000 0.787 183 L CB 0.275 42.326 42.059 -0.013 0.000 0.957 183 L HN 0.600 nan 8.230 nan 0.000 0.459 184 W N 1.122 122.354 121.300 -0.113 0.000 3.042 184 W HA 0.418 5.078 4.660 -0.000 0.000 0.337 184 W C -1.074 175.431 176.519 -0.023 0.000 1.086 184 W CA -0.829 56.486 57.345 -0.052 0.000 1.236 184 W CB 1.328 30.730 29.460 -0.097 0.000 1.381 184 W HN -0.351 nan 8.180 nan 0.000 0.472 185 K N 5.842 126.031 120.400 -0.351 0.000 2.265 185 K HA 0.561 4.881 4.320 -0.000 0.000 0.267 185 K C -0.042 176.445 176.600 -0.188 0.000 0.994 185 K CA -0.804 55.370 56.287 -0.189 0.000 0.860 185 K CB 1.327 33.735 32.500 -0.154 0.000 1.099 185 K HN 0.460 nan 8.250 nan 0.000 0.448 186 M N 2.322 121.944 119.600 0.035 0.000 2.240 186 M HA 0.111 4.591 4.480 -0.000 0.000 0.346 186 M C 1.288 177.600 176.300 0.021 0.000 1.236 186 M CA 0.130 55.496 55.300 0.111 0.000 0.986 186 M CB -0.770 31.905 32.600 0.125 0.000 1.786 186 M HN 0.991 nan 8.290 nan 0.000 0.457 187 S N 2.448 118.174 115.700 0.043 0.000 2.634 187 S HA 0.650 5.120 4.470 -0.000 0.000 0.254 187 S C 0.490 175.096 174.600 0.010 0.000 1.299 187 S CA 0.235 58.438 58.200 0.005 0.000 0.974 187 S CB 0.282 63.495 63.200 0.022 0.000 1.001 187 S HN 0.773 nan 8.310 nan 0.000 0.584 188 K N -0.346 120.052 120.400 -0.004 0.000 2.532 188 K HA 0.793 5.113 4.320 -0.000 0.000 0.265 188 K C -0.328 176.267 176.600 -0.008 0.000 0.948 188 K CA -0.021 56.265 56.287 -0.001 0.000 0.842 188 K CB -0.267 32.231 32.500 -0.003 0.000 1.392 188 K HN 1.651 nan 8.250 nan 0.000 0.436 189 E N -0.129 120.069 120.200 -0.004 0.000 2.820 189 E HA 0.388 4.738 4.350 -0.000 0.000 0.251 189 E C 1.402 177.993 176.600 -0.014 0.000 0.944 189 E CA 1.270 57.665 56.400 -0.008 0.000 0.955 189 E CB -1.013 28.686 29.700 -0.003 0.000 0.904 189 E HN 2.473 nan 8.360 nan 0.000 0.513 190 G N 0.421 109.208 108.800 -0.021 0.000 2.176 190 G HA2 0.107 4.067 3.960 -0.000 0.000 0.253 190 G HA3 0.107 4.067 3.960 -0.000 0.000 0.253 190 G C 0.469 175.350 174.900 -0.031 0.000 0.979 190 G CA 0.950 46.036 45.100 -0.023 0.000 0.641 190 G HN 1.797 nan 8.290 nan 0.000 0.530 191 E N 0.549 120.728 120.200 -0.036 0.000 2.202 191 E HA 0.767 5.117 4.350 -0.000 0.000 0.272 191 E C -2.011 174.536 176.600 -0.087 0.000 0.951 191 E CA -1.316 55.058 56.400 -0.043 0.000 0.813 191 E CB 0.686 30.369 29.700 -0.027 0.000 1.151 191 E HN 0.276 nan 8.360 nan 0.000 0.398 192 P HA 0.329 nan 4.420 nan 0.000 0.270 192 P C -0.482 176.600 177.300 -0.363 0.000 1.223 192 P CA 0.141 63.066 63.100 -0.293 0.000 0.785 192 P CB 0.880 32.411 31.700 -0.280 0.000 0.923 193 S N -0.832 114.477 115.700 -0.652 0.000 2.688 193 S HA 0.752 5.222 4.470 -0.000 0.000 0.275 193 S C -1.942 172.276 174.600 -0.636 0.000 1.175 193 S CA -0.851 57.129 58.200 -0.367 0.000 0.818 193 S CB 1.360 64.511 63.200 -0.082 0.000 1.157 193 S HN 0.467 nan 8.310 nan 0.000 0.482 194 W N -0.366 121.090 121.300 0.259 0.000 3.213 194 W HA 0.374 5.034 4.660 -0.000 0.000 0.318 194 W C -2.668 174.074 176.519 0.373 0.000 1.248 194 W CA -1.624 55.907 57.345 0.309 0.000 1.187 194 W CB 1.272 30.990 29.460 0.430 0.000 1.403 194 W HN 0.475 nan 8.180 nan 0.000 0.556 195 P HA -0.066 nan 4.420 nan 0.000 0.213 195 P C -0.040 177.370 177.300 0.185 0.000 1.149 195 P CA 2.757 65.990 63.100 0.221 0.000 0.829 195 P CB -0.008 31.748 31.700 0.093 0.000 0.548 196 S N -3.166 112.468 115.700 -0.109 0.000 2.814 196 S HA -0.018 4.452 4.470 -0.000 0.000 0.857 196 S C -2.072 172.269 174.600 -0.433 0.000 0.866 196 S CA -0.287 57.643 58.200 -0.451 0.000 1.492 196 S CB -2.366 60.472 63.200 -0.603 0.000 1.072 196 S HN 0.023 nan 8.310 nan 0.000 0.223 197 P HA -0.079 nan 4.420 nan 0.000 0.220 197 P C 0.974 177.947 177.300 -0.545 0.000 1.144 197 P CA 1.576 64.246 63.100 -0.717 0.000 0.800 197 P CB -0.004 31.096 31.700 -1.001 0.000 0.772 198 W N -0.722 120.534 121.300 -0.072 0.000 3.139 198 W HA 0.436 5.096 4.660 -0.000 0.000 0.260 198 W C 0.864 177.423 176.519 0.068 0.000 1.312 198 W CA 0.887 58.233 57.345 0.000 0.000 1.606 198 W CB -0.717 28.744 29.460 0.002 0.000 1.118 198 W HN -0.050 nan 8.180 nan 0.000 0.675 199 G N 0.108 109.015 108.800 0.177 0.000 2.515 199 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 199 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 199 G C -0.294 174.813 174.900 0.345 0.000 1.274 199 G CA -0.865 44.357 45.100 0.204 0.000 0.874 199 G HN 0.318 nan 8.290 nan 0.000 0.631 200 A N -0.130 122.857 122.820 0.279 0.000 2.603 200 A HA 0.629 4.949 4.320 -0.000 0.000 0.235 200 A C 1.373 179.244 177.584 0.479 0.000 1.035 200 A CA 2.093 54.335 52.037 0.342 0.000 0.755 200 A CB -0.040 19.069 19.000 0.182 0.000 0.954 200 A HN 2.659 nan 8.150 nan 0.000 0.511 201 G N 0.995 110.178 108.800 0.639 0.000 2.650 201 G HA2 0.626 4.586 3.960 -0.000 0.000 0.310 201 G HA3 0.626 4.586 3.960 -0.000 0.000 0.310 201 G C -0.941 173.806 174.900 -0.255 0.000 1.270 201 G CA -0.589 44.653 45.100 0.237 0.000 0.810 201 G HN 0.894 nan 8.290 nan 0.000 0.493 202 R N -0.399 119.470 120.500 -1.053 0.000 2.707 202 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 202 R C -2.922 172.728 176.300 -1.084 0.000 1.011 202 R CA -1.571 54.084 56.100 -0.742 0.000 0.893 202 R CB 2.673 32.838 30.300 -0.226 0.000 1.233 202 R HN 0.307 nan 8.270 nan 0.000 0.464 203 P HA 0.053 nan 4.420 nan 0.000 0.267 203 P C -0.307 176.901 177.300 -0.154 0.000 1.200 203 P CA 0.065 63.020 63.100 -0.241 0.000 0.772 203 P CB 0.708 32.355 31.700 -0.088 0.000 0.855 204 G N 0.226 109.012 108.800 -0.023 0.000 2.611 204 G HA2 0.174 4.134 3.960 -0.000 0.000 0.273 204 G HA3 0.174 4.134 3.960 -0.000 0.000 0.273 204 G C 1.092 175.932 174.900 -0.100 0.000 1.305 204 G CA -0.031 45.056 45.100 -0.022 0.000 1.010 204 G HN 0.559 nan 8.290 nan 0.000 0.509 205 W N -1.405 119.742 121.300 -0.255 0.000 2.436 205 W HA 0.107 4.766 4.660 -0.000 0.000 0.284 205 W C 1.714 177.891 176.519 -0.569 0.000 1.225 205 W CA 1.386 58.415 57.345 -0.527 0.000 1.271 205 W CB -0.711 28.266 29.460 -0.806 0.000 1.114 205 W HN 0.726 nan 8.180 nan 0.000 0.559 206 H N -2.112 117.032 119.070 0.122 0.000 2.923 206 H HA 0.166 4.722 4.556 -0.000 0.000 0.268 206 H C 1.749 177.188 175.328 0.185 0.000 1.148 206 H CA 0.436 56.610 56.048 0.210 0.000 1.146 206 H CB -0.339 29.456 29.762 0.057 0.000 1.607 206 H HN 0.372 nan 8.280 nan 0.000 0.566 207 I N 2.735 123.441 120.570 0.227 0.000 2.353 207 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 207 I C 2.606 178.833 176.117 0.183 0.000 1.119 207 I CA 1.274 62.703 61.300 0.216 0.000 1.417 207 I CB -0.128 38.004 38.000 0.220 0.000 1.078 207 I HN 0.296 nan 8.210 nan 0.000 0.421 208 E N -0.149 120.149 120.200 0.164 0.000 2.070 208 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 208 E C 2.278 178.958 176.600 0.134 0.000 1.004 208 E CA 2.038 58.517 56.400 0.132 0.000 0.805 208 E CB -1.255 28.506 29.700 0.101 0.000 0.744 208 E HN 0.522 nan 8.360 nan 0.000 0.451 209 C N 1.046 120.475 119.300 0.215 0.000 2.413 209 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 209 C C 3.124 178.136 174.990 0.037 0.000 1.236 209 C CA 1.299 60.438 59.018 0.203 0.000 1.735 209 C CB -1.061 26.932 27.740 0.421 0.000 2.031 209 C HN 0.538 nan 8.230 nan 0.000 0.474 210 S N 0.578 116.347 115.700 0.115 0.000 2.383 210 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 210 S C 2.113 176.766 174.600 0.088 0.000 1.026 210 S CA 1.292 59.546 58.200 0.090 0.000 0.981 210 S CB -0.392 62.832 63.200 0.040 0.000 0.818 210 S HN 0.719 nan 8.310 nan 0.000 0.472 211 A N 1.190 124.065 122.820 0.091 0.000 1.872 211 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 211 A C 2.111 179.718 177.584 0.038 0.000 1.187 211 A CA 1.235 53.333 52.037 0.102 0.000 0.614 211 A CB -0.518 18.559 19.000 0.128 0.000 0.826 211 A HN 0.450 nan 8.150 nan 0.000 0.442 212 M N 0.482 120.055 119.600 -0.046 0.000 2.319 212 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 212 M C 1.789 177.972 176.300 -0.195 0.000 1.068 212 M CA 1.464 56.653 55.300 -0.185 0.000 1.118 212 M CB -0.263 32.167 32.600 -0.284 0.000 1.395 212 M HN 0.728 nan 8.290 nan 0.000 0.435 213 N N 0.257 118.793 118.700 -0.274 0.000 2.333 213 N HA -0.122 4.618 4.740 -0.000 0.000 0.178 213 N C 1.674 177.057 175.510 -0.211 0.000 1.018 213 N CA 1.421 54.212 53.050 -0.431 0.000 0.882 213 N CB -1.292 36.537 38.487 -1.097 0.000 0.984 213 N HN 0.563 nan 8.380 nan 0.000 0.434 214 C N -1.661 117.627 119.300 -0.020 0.000 2.437 214 C HA 0.333 4.793 4.460 -0.000 0.000 0.283 214 C C 2.639 177.618 174.990 -0.018 0.000 1.424 214 C CA 0.814 59.845 59.018 0.022 0.000 1.782 214 C CB -1.422 26.327 27.740 0.015 0.000 1.833 214 C HN 0.603 nan 8.230 nan 0.000 0.532 215 K N 0.170 120.560 120.400 -0.017 0.000 2.044 215 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 215 K C 1.898 178.490 176.600 -0.013 0.000 1.049 215 K CA 1.675 57.968 56.287 0.010 0.000 0.945 215 K CB -0.882 31.655 32.500 0.063 0.000 0.724 215 K HN 0.537 nan 8.250 nan 0.000 0.440 216 Q N -0.755 119.010 119.800 -0.057 0.000 2.331 216 Q HA 0.318 4.658 4.340 -0.000 0.000 0.203 216 Q C 1.580 177.520 176.000 -0.100 0.000 0.944 216 Q CA 0.826 56.590 55.803 -0.065 0.000 0.892 216 Q CB 0.351 29.044 28.738 -0.076 0.000 0.983 216 Q HN 0.572 nan 8.270 nan 0.000 0.482 217 L N -2.462 118.664 121.223 -0.160 0.000 2.993 217 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 217 L C 0.622 177.480 176.870 -0.020 0.000 1.154 217 L CA -0.010 54.724 54.840 -0.175 0.000 0.972 217 L CB 0.868 42.600 42.059 -0.545 0.000 1.373 217 L HN 0.189 nan 8.230 nan 0.000 0.564 218 G N 0.788 109.596 108.800 0.013 0.000 2.592 218 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.684 218 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.684 218 G C -0.330 174.668 174.900 0.164 0.000 1.291 218 G CA -0.082 45.069 45.100 0.086 0.000 0.891 218 G HN 0.192 nan 8.290 nan 0.000 0.544 219 N N -0.564 118.210 118.700 0.124 0.000 2.457 219 N HA 0.035 4.775 4.740 -0.000 0.000 0.180 219 N C 0.411 176.138 175.510 0.361 0.000 1.050 219 N CA 0.907 54.034 53.050 0.128 0.000 0.906 219 N CB 0.115 38.564 38.487 -0.063 0.000 0.968 219 N HN 0.628 nan 8.380 nan 0.000 0.445 220 H N 0.299 119.499 119.070 0.217 0.000 3.013 220 H HA 0.284 4.840 4.556 -0.000 0.000 0.326 220 H C -1.349 174.087 175.328 0.180 0.000 0.973 220 H CA -1.406 54.718 56.048 0.126 0.000 1.369 220 H CB 0.029 29.827 29.762 0.061 0.000 1.598 220 H HN -0.064 nan 8.280 nan 0.000 0.518 221 F N 1.287 121.181 119.950 -0.093 0.000 2.654 221 F HA 0.501 5.028 4.527 -0.000 0.000 0.334 221 F C 0.711 176.376 175.800 -0.225 0.000 1.078 221 F CA -1.071 56.812 58.000 -0.194 0.000 0.986 221 F CB 0.696 39.629 39.000 -0.111 0.000 1.362 221 F HN 0.243 nan 8.300 nan 0.000 0.498 222 D N 0.635 121.077 120.400 0.070 0.000 2.075 222 D HA -0.014 4.626 4.640 -0.000 0.000 0.196 222 D C 0.381 176.744 176.300 0.105 0.000 0.985 222 D CA 2.252 56.305 54.000 0.088 0.000 0.834 222 D CB 0.098 41.017 40.800 0.200 0.000 0.987 222 D HN 0.509 nan 8.370 nan 0.000 0.452 223 I N -1.999 118.632 120.570 0.101 0.000 2.689 223 I HA 0.413 4.583 4.170 -0.000 0.000 0.299 223 I C -1.092 174.988 176.117 -0.062 0.000 1.059 223 I CA -0.838 60.450 61.300 -0.021 0.000 1.055 223 I CB 2.799 40.791 38.000 -0.012 0.000 1.243 223 I HN -0.110 nan 8.210 nan 0.000 0.425 224 H N 4.018 122.811 119.070 -0.461 0.000 2.658 224 H HA 0.778 5.334 4.556 -0.000 0.000 0.337 224 H C -0.506 174.522 175.328 -0.499 0.000 1.009 224 H CA -0.687 55.037 56.048 -0.541 0.000 1.231 224 H CB 1.503 30.495 29.762 -1.283 0.000 1.508 224 H HN 1.009 nan 8.280 nan 0.000 0.517 225 G N 2.046 110.727 108.800 -0.198 0.000 2.932 225 G HA2 0.710 4.670 3.960 -0.000 0.000 0.283 225 G HA3 0.710 4.670 3.960 -0.000 0.000 0.283 225 G C -0.622 174.112 174.900 -0.276 0.000 1.336 225 G CA -0.526 44.254 45.100 -0.534 0.000 1.056 225 G HN 0.939 nan 8.290 nan 0.000 0.522 226 G N -2.416 106.263 108.800 -0.203 0.000 2.352 226 G HA2 0.546 4.506 3.960 -0.000 0.000 0.302 226 G HA3 0.546 4.506 3.960 -0.000 0.000 0.302 226 G C -0.062 175.031 174.900 0.321 0.000 1.370 226 G CA 0.106 45.301 45.100 0.160 0.000 0.918 226 G HN 1.379 nan 8.290 nan 0.000 0.610 227 G N -0.716 108.214 108.800 0.217 0.000 2.544 227 G HA2 0.515 4.475 3.960 -0.000 0.000 0.242 227 G HA3 0.515 4.475 3.960 -0.000 0.000 0.242 227 G C 1.491 176.590 174.900 0.333 0.000 1.247 227 G CA 1.113 46.345 45.100 0.220 0.000 0.840 227 G HN 1.934 nan 8.290 nan 0.000 0.578 228 S N -0.018 115.854 115.700 0.286 0.000 2.442 228 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 228 S C 1.618 176.285 174.600 0.112 0.000 1.007 228 S CA 1.595 59.934 58.200 0.233 0.000 0.965 228 S CB -0.157 63.126 63.200 0.138 0.000 0.773 228 S HN 0.724 nan 8.310 nan 0.000 0.504 229 D N 1.623 122.086 120.400 0.106 0.000 2.348 229 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 229 D C 1.689 177.998 176.300 0.016 0.000 0.970 229 D CA 0.404 54.440 54.000 0.060 0.000 0.889 229 D CB -0.420 40.427 40.800 0.078 0.000 0.912 229 D HN 0.486 nan 8.370 nan 0.000 0.524 230 L N -0.291 120.934 121.223 0.003 0.000 2.558 230 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 230 L C 2.537 179.236 176.870 -0.285 0.000 1.128 230 L CA -0.132 54.605 54.840 -0.171 0.000 0.868 230 L CB -0.246 41.627 42.059 -0.310 0.000 1.006 230 L HN -0.018 nan 8.230 nan 0.000 0.454 231 M N 0.007 119.555 119.600 -0.087 0.000 2.180 231 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 231 M C 0.355 176.610 176.300 -0.075 0.000 1.071 231 M CA 1.968 57.215 55.300 -0.090 0.000 1.096 231 M CB 0.113 32.544 32.600 -0.282 0.000 1.276 231 M HN 0.091 nan 8.290 nan 0.000 0.426 232 F N 0.931 120.777 119.950 -0.173 0.000 2.427 232 F HA 0.427 4.954 4.527 -0.000 0.000 0.346 232 F C -2.128 173.594 175.800 -0.130 0.000 1.120 232 F CA -1.536 56.360 58.000 -0.174 0.000 1.033 232 F CB 1.282 40.196 39.000 -0.143 0.000 1.126 232 F HN 0.259 nan 8.300 nan 0.000 0.462 233 P HA -0.223 nan 4.420 nan 0.000 0.535 233 P C 0.694 177.499 177.300 -0.825 0.000 0.714 233 P CA 1.480 63.934 63.100 -1.077 0.000 2.509 233 P CB -0.903 30.417 31.700 -0.633 0.000 1.141 234 H N -0.130 118.564 119.070 -0.627 0.000 2.287 234 H HA -0.186 4.370 4.556 -0.000 0.000 0.292 234 H C 2.007 177.165 175.328 -0.284 0.000 1.068 234 H CA 2.916 58.698 56.048 -0.444 0.000 1.192 234 H CB -0.916 28.742 29.762 -0.172 0.000 1.360 234 H HN 0.341 nan 8.280 nan 0.000 0.516 235 H N -0.274 118.606 119.070 -0.317 0.000 2.387 235 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 235 H C 2.358 177.394 175.328 -0.486 0.000 1.099 235 H CA 1.499 57.296 56.048 -0.419 0.000 1.315 235 H CB -0.469 29.061 29.762 -0.388 0.000 1.380 235 H HN 0.459 nan 8.280 nan 0.000 0.513 236 E N 0.707 120.710 120.200 -0.328 0.000 2.110 236 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 236 E C 1.714 178.080 176.600 -0.389 0.000 0.988 236 E CA 1.026 57.204 56.400 -0.370 0.000 0.804 236 E CB 0.028 29.579 29.700 -0.249 0.000 0.745 236 E HN 0.325 nan 8.360 nan 0.000 0.458 237 N N 0.258 118.656 118.700 -0.503 0.000 2.409 237 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 237 N C 1.284 176.581 175.510 -0.356 0.000 1.032 237 N CA 0.599 53.293 53.050 -0.594 0.000 0.898 237 N CB 0.012 37.662 38.487 -1.395 0.000 0.971 237 N HN 0.334 nan 8.380 nan 0.000 0.441 238 E N 0.740 120.787 120.200 -0.254 0.000 2.072 238 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 238 E C 1.840 178.398 176.600 -0.070 0.000 0.985 238 E CA 0.578 56.942 56.400 -0.061 0.000 0.801 238 E CB -0.009 29.773 29.700 0.136 0.000 0.750 238 E HN 0.317 nan 8.360 nan 0.000 0.452 239 I N 1.151 121.712 120.570 -0.016 0.000 2.226 239 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 239 I C 2.559 178.635 176.117 -0.069 0.000 1.100 239 I CA 0.937 62.251 61.300 0.024 0.000 1.374 239 I CB -0.292 37.696 38.000 -0.020 0.000 1.057 239 I HN 0.073 nan 8.210 nan 0.000 0.413 240 A N 0.312 123.075 122.820 -0.096 0.000 1.858 240 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 240 A C 2.250 179.826 177.584 -0.014 0.000 1.190 240 A CA 1.720 53.734 52.037 -0.039 0.000 0.617 240 A CB -0.708 18.181 19.000 -0.185 0.000 0.827 240 A HN 0.448 nan 8.150 nan 0.000 0.443 241 Q N -0.320 119.422 119.800 -0.095 0.000 1.975 241 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 241 Q C 2.568 178.511 176.000 -0.095 0.000 0.990 241 Q CA 2.003 57.832 55.803 0.043 0.000 0.845 241 Q CB -0.308 28.458 28.738 0.047 0.000 0.913 241 Q HN 0.643 nan 8.270 nan 0.000 0.420 242 S N 0.643 116.186 115.700 -0.262 0.000 2.348 242 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 242 S C 2.279 176.722 174.600 -0.261 0.000 1.033 242 S CA 1.845 59.807 58.200 -0.397 0.000 1.010 242 S CB -0.721 61.850 63.200 -1.049 0.000 0.891 242 S HN 0.662 nan 8.310 nan 0.000 0.442 243 T N -0.634 113.817 114.554 -0.172 0.000 2.867 243 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 243 T C 1.906 176.564 174.700 -0.069 0.000 1.057 243 T CA 1.334 63.406 62.100 -0.046 0.000 1.136 243 T CB -0.973 67.898 68.868 0.005 0.000 0.874 243 T HN 0.407 nan 8.240 nan 0.000 0.466 244 C N 1.297 120.528 119.300 -0.116 0.000 2.468 244 C HA 0.556 5.015 4.460 -0.000 0.000 0.277 244 C C 3.308 178.236 174.990 -0.103 0.000 1.400 244 C CA 0.067 58.956 59.018 -0.216 0.000 1.770 244 C CB -1.358 26.133 27.740 -0.416 0.000 1.905 244 C HN 0.764 nan 8.230 nan 0.000 0.519 245 A N -0.613 122.085 122.820 -0.203 0.000 1.984 245 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 245 A C 1.769 179.171 177.584 -0.303 0.000 1.173 245 A CA 1.170 53.011 52.037 -0.328 0.000 0.673 245 A CB -0.437 18.180 19.000 -0.639 0.000 0.830 245 A HN 0.676 nan 8.150 nan 0.000 0.453 246 H N -0.850 118.242 119.070 0.036 0.000 2.740 246 H HA 0.331 4.887 4.556 -0.000 0.000 0.265 246 H C 0.482 175.838 175.328 0.046 0.000 0.978 246 H CA 0.685 56.761 56.048 0.047 0.000 1.198 246 H CB -0.677 29.116 29.762 0.051 0.000 1.467 246 H HN 0.639 nan 8.280 nan 0.000 0.511 247 D N -0.749 119.739 120.400 0.147 0.000 10.788 247 D HA 0.031 4.671 4.640 -0.000 0.000 0.346 247 D C 1.312 177.668 176.300 0.092 0.000 3.133 247 D CA 1.346 55.408 54.000 0.103 0.000 2.671 247 D CB -1.479 39.381 40.800 0.100 0.000 1.209 247 D HN 0.608 nan 8.370 nan 0.000 0.941 248 G N 0.604 109.433 108.800 0.048 0.000 4.236 248 G HA2 0.052 4.011 3.960 -0.000 0.000 0.222 248 G HA3 0.052 4.011 3.960 -0.000 0.000 0.222 248 G C 0.854 175.738 174.900 -0.027 0.000 1.354 248 G CA 2.796 47.901 45.100 0.009 0.000 0.966 248 G HN 2.707 nan 8.290 nan 0.000 0.624 249 Q N -2.976 116.816 119.800 -0.014 0.000 2.397 249 Q HA 0.466 4.806 4.340 -0.000 0.000 0.371 249 Q C 0.477 176.529 176.000 0.087 0.000 0.586 249 Q CA 0.140 55.904 55.803 -0.065 0.000 1.044 249 Q CB 0.542 29.079 28.738 -0.336 0.000 1.024 249 Q HN 1.168 nan 8.270 nan 0.000 0.463 250 Y N -0.963 119.286 120.300 -0.084 0.000 2.465 250 Y HA 0.324 4.874 4.550 -0.000 0.000 0.092 250 Y C -1.171 174.636 175.900 -0.155 0.000 0.992 250 Y CA 0.134 58.237 58.100 0.006 0.000 1.806 250 Y CB 0.678 39.171 38.460 0.055 0.000 1.128 250 Y HN 0.324 nan 8.280 nan 0.000 0.187 251 V N 3.476 123.150 119.914 -0.400 0.000 2.444 251 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 251 V C -0.165 175.725 176.094 -0.340 0.000 1.022 251 V CA -0.567 61.274 62.300 -0.765 0.000 0.850 251 V CB 1.386 32.404 31.823 -1.342 0.000 0.992 251 V HN 0.478 nan 8.190 nan 0.000 0.426 252 N N 2.801 121.345 118.700 -0.260 0.000 2.109 252 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 252 N C -0.270 175.023 175.510 -0.362 0.000 1.034 252 N CA 1.530 54.456 53.050 -0.206 0.000 0.846 252 N CB -0.052 38.382 38.487 -0.088 0.000 1.010 252 N HN 0.651 nan 8.380 nan 0.000 0.425 253 Y N -1.419 118.782 120.300 -0.165 0.000 2.350 253 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 253 Y C -0.800 174.971 175.900 -0.215 0.000 0.961 253 Y CA -1.047 57.019 58.100 -0.058 0.000 1.100 253 Y CB 0.733 39.239 38.460 0.076 0.000 1.179 253 Y HN -0.074 nan 8.280 nan 0.000 0.454 254 W N 4.987 126.361 121.300 0.123 0.000 2.349 254 W HA 0.688 5.348 4.660 -0.000 0.000 0.309 254 W C -0.686 175.932 176.519 0.164 0.000 1.083 254 W CA -0.540 56.838 57.345 0.056 0.000 1.224 254 W CB 1.182 30.672 29.460 0.050 0.000 1.256 254 W HN 0.303 nan 8.180 nan 0.000 0.461 255 M N 3.697 123.448 119.600 0.252 0.000 2.364 255 M HA 0.361 4.841 4.480 -0.000 0.000 0.334 255 M C -1.243 175.194 176.300 0.230 0.000 1.107 255 M CA -0.715 54.817 55.300 0.387 0.000 0.988 255 M CB 1.767 34.643 32.600 0.460 0.000 1.673 255 M HN 0.368 nan 8.290 nan 0.000 0.441 256 H N 0.319 119.744 119.070 0.591 0.000 3.013 256 H HA 0.318 4.874 4.556 -0.000 0.000 0.326 256 H C -0.600 174.953 175.328 0.375 0.000 0.973 256 H CA -0.628 55.708 56.048 0.479 0.000 1.369 256 H CB 1.396 31.380 29.762 0.369 0.000 1.598 256 H HN 0.673 nan 8.280 nan 0.000 0.518 257 S N 2.170 118.123 115.700 0.422 0.000 2.565 257 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 257 S C 1.060 175.741 174.600 0.135 0.000 1.309 257 S CA -0.554 57.785 58.200 0.232 0.000 1.043 257 S CB 1.312 64.565 63.200 0.089 0.000 0.939 257 S HN 0.723 nan 8.310 nan 0.000 0.504 258 G N 0.863 109.681 108.800 0.030 0.000 2.667 258 G HA2 0.499 4.459 3.960 -0.000 0.000 0.250 258 G HA3 0.499 4.459 3.960 -0.000 0.000 0.250 258 G C -0.003 174.905 174.900 0.013 0.000 1.212 258 G CA -0.255 44.849 45.100 0.006 0.000 0.874 258 G HN 1.297 nan 8.290 nan 0.000 0.561 259 M N -0.535 119.075 119.600 0.017 0.000 2.371 259 M HA 0.686 5.166 4.480 -0.000 0.000 0.301 259 M C -0.057 176.251 176.300 0.013 0.000 1.173 259 M CA -0.728 54.588 55.300 0.027 0.000 1.020 259 M CB 1.099 33.721 32.600 0.036 0.000 1.490 259 M HN 0.554 nan 8.290 nan 0.000 0.485 260 V N 2.875 122.804 119.914 0.024 0.000 2.370 260 V HA 0.615 4.735 4.120 -0.000 0.000 0.283 260 V C -0.028 176.089 176.094 0.038 0.000 1.023 260 V CA -0.426 61.899 62.300 0.041 0.000 0.857 260 V CB 0.848 32.705 31.823 0.057 0.000 0.985 260 V HN 1.057 nan 8.190 nan 0.000 0.443 261 M N 4.655 124.294 119.600 0.065 0.000 2.649 261 M HA 0.744 5.224 4.480 -0.000 0.000 0.294 261 M C -0.621 175.740 176.300 0.101 0.000 1.206 261 M CA -1.010 54.324 55.300 0.058 0.000 0.928 261 M CB 2.077 34.708 32.600 0.051 0.000 1.571 261 M HN 0.489 nan 8.290 nan 0.000 0.501 262 V N -2.403 117.564 119.914 0.088 0.000 2.531 262 V HA 0.763 4.883 4.120 -0.000 0.000 0.301 262 V C -0.180 175.979 176.094 0.108 0.000 1.034 262 V CA 0.191 62.572 62.300 0.136 0.000 0.865 262 V CB 0.217 32.109 31.823 0.115 0.000 0.995 262 V HN 1.103 nan 8.190 nan 0.000 0.424 263 D N 1.777 122.245 120.400 0.112 0.000 3.000 263 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 263 D C 1.445 177.779 176.300 0.056 0.000 1.381 263 D CA 3.244 57.286 54.000 0.070 0.000 2.051 263 D CB -1.482 39.355 40.800 0.063 0.000 1.331 263 D HN 2.422 nan 8.370 nan 0.000 0.502 264 R N -2.289 118.245 120.500 0.057 0.000 1.807 264 R HA 0.610 4.950 4.340 -0.000 0.000 0.036 264 R C 1.361 177.684 176.300 0.038 0.000 0.739 264 R CA 1.912 58.038 56.100 0.043 0.000 2.798 264 R CB -1.492 28.827 30.300 0.032 0.000 0.812 264 R HN 2.330 nan 8.270 nan 0.000 0.559 265 E N 0.673 120.898 120.200 0.041 0.000 2.330 265 E HA 0.818 5.168 4.350 -0.000 0.000 0.256 265 E C 0.438 177.061 176.600 0.038 0.000 1.146 265 E CA 0.381 56.802 56.400 0.035 0.000 0.945 265 E CB 0.356 30.077 29.700 0.036 0.000 1.182 265 E HN 1.481 nan 8.360 nan 0.000 0.480 266 K N -0.344 120.075 120.400 0.032 0.000 2.296 266 K HA 0.925 5.245 4.320 -0.000 0.000 0.243 266 K C 0.049 176.663 176.600 0.023 0.000 1.082 266 K CA -0.076 56.226 56.287 0.026 0.000 0.929 266 K CB 1.056 33.569 32.500 0.021 0.000 1.353 266 K HN 0.678 nan 8.250 nan 0.000 0.536 274 F N 0.776 120.697 119.950 -0.049 0.000 2.468 274 F HA 0.711 5.238 4.527 -0.000 0.000 0.250 274 F C 1.462 177.202 175.800 -0.099 0.000 0.990 274 F CA 1.439 59.390 58.000 -0.083 0.000 1.043 274 F CB 0.032 38.987 39.000 -0.076 0.000 1.184 274 F HN 1.107 nan 8.300 nan 0.000 0.690 275 F N 0.453 120.458 119.950 0.092 0.000 2.134 275 F HA 0.258 4.785 4.527 -0.000 0.000 0.495 275 F C -0.051 175.697 175.800 -0.087 0.000 1.259 275 F CA -0.427 57.551 58.000 -0.036 0.000 1.591 275 F CB -2.144 36.724 39.000 -0.219 0.000 2.539 275 F HN 0.871 nan 8.300 nan 0.000 0.726 276 T N 1.677 116.271 114.554 0.066 0.000 2.927 276 T HA 0.759 5.109 4.350 -0.000 0.000 0.281 276 T C 1.428 176.168 174.700 0.066 0.000 0.998 276 T CA 0.237 62.393 62.100 0.094 0.000 1.019 276 T CB 1.198 70.166 68.868 0.167 0.000 1.061 276 T HN 2.105 nan 8.240 nan 0.000 0.518 277 V N 0.995 120.966 119.914 0.094 0.000 2.469 277 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 277 V C 2.880 179.049 176.094 0.124 0.000 1.064 277 V CA 1.984 64.356 62.300 0.120 0.000 1.066 277 V CB -0.626 31.305 31.823 0.180 0.000 0.667 277 V HN 0.871 nan 8.190 nan 0.000 0.461 278 R N 0.825 121.392 120.500 0.112 0.000 2.092 278 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 278 R C 1.740 178.101 176.300 0.102 0.000 1.119 278 R CA 1.851 58.012 56.100 0.101 0.000 0.970 278 R CB -0.712 29.639 30.300 0.085 0.000 0.864 278 R HN 0.592 nan 8.270 nan 0.000 0.440 279 D N -0.786 119.674 120.400 0.099 0.000 2.077 279 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 279 D C 1.878 178.257 176.300 0.133 0.000 0.989 279 D CA 1.920 55.981 54.000 0.101 0.000 0.831 279 D CB -0.309 40.544 40.800 0.088 0.000 0.979 279 D HN -0.004 nan 8.370 nan 0.000 0.449 280 V N 0.776 120.776 119.914 0.144 0.000 2.324 280 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 280 V C 2.750 179.012 176.094 0.279 0.000 1.060 280 V CA 2.068 64.519 62.300 0.252 0.000 1.042 280 V CB -1.277 30.676 31.823 0.216 0.000 0.650 280 V HN 0.391 nan 8.190 nan 0.000 0.450 281 L N -0.309 121.034 121.223 0.200 0.000 2.450 281 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 281 L C 2.579 179.530 176.870 0.136 0.000 1.149 281 L CA 2.583 57.530 54.840 0.179 0.000 0.816 281 L CB -2.215 39.933 42.059 0.147 0.000 0.932 281 L HN 0.588 nan 8.230 nan 0.000 0.449 282 K N -2.152 118.319 120.400 0.117 0.000 2.356 282 K HA 0.316 4.636 4.320 -0.000 0.000 0.195 282 K C 1.889 178.498 176.600 0.016 0.000 1.037 282 K CA 1.447 57.772 56.287 0.063 0.000 1.014 282 K CB -1.064 31.469 32.500 0.055 0.000 0.815 282 K HN 1.385 nan 8.250 nan 0.000 0.507 283 Y N -1.643 118.669 120.300 0.020 0.000 2.445 283 Y HA 0.581 5.131 4.550 -0.000 0.000 0.247 283 Y C 0.195 175.787 175.900 -0.513 0.000 1.129 283 Y CA -0.749 57.224 58.100 -0.211 0.000 1.251 283 Y CB 0.293 38.630 38.460 -0.204 0.000 1.176 283 Y HN 0.280 nan 8.280 nan 0.000 0.522 284 Y N 1.482 121.815 120.300 0.055 0.000 2.470 284 Y HA 0.400 4.950 4.550 -0.000 0.000 0.341 284 Y C -0.440 175.508 175.900 0.081 0.000 1.021 284 Y CA -2.205 55.928 58.100 0.056 0.000 1.025 284 Y CB 1.173 39.671 38.460 0.063 0.000 1.266 284 Y HN 0.425 nan 8.280 nan 0.000 0.448 285 D N 1.599 122.127 120.400 0.213 0.000 2.378 285 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 285 D C 0.952 177.395 176.300 0.238 0.000 1.180 285 D CA 0.426 54.536 54.000 0.184 0.000 0.895 285 D CB 1.734 42.624 40.800 0.150 0.000 1.192 285 D HN 0.702 nan 8.370 nan 0.000 0.438 286 A N 2.104 125.047 122.820 0.205 0.000 1.859 286 A HA -0.324 3.995 4.320 -0.000 0.000 0.218 286 A C 2.102 179.823 177.584 0.228 0.000 1.209 286 A CA 2.297 54.455 52.037 0.203 0.000 0.639 286 A CB -1.066 18.034 19.000 0.167 0.000 0.835 286 A HN 0.871 nan 8.150 nan 0.000 0.450 287 E N -1.341 119.005 120.200 0.244 0.000 2.160 287 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 287 E C 1.984 178.749 176.600 0.274 0.000 0.991 287 E CA 1.548 58.086 56.400 0.230 0.000 0.810 287 E CB -0.171 29.642 29.700 0.189 0.000 0.742 287 E HN 0.615 nan 8.360 nan 0.000 0.466 288 T N 0.039 114.789 114.554 0.328 0.000 2.746 288 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 288 T C 1.853 176.759 174.700 0.344 0.000 1.039 288 T CA 1.269 63.564 62.100 0.325 0.000 1.142 288 T CB -0.122 68.938 68.868 0.321 0.000 0.866 288 T HN 0.040 nan 8.240 nan 0.000 0.444 289 V N 1.389 121.488 119.914 0.308 0.000 2.343 289 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 289 V C 2.584 178.888 176.094 0.350 0.000 1.051 289 V CA 1.709 64.204 62.300 0.325 0.000 1.036 289 V CB -0.599 31.392 31.823 0.279 0.000 0.654 289 V HN 0.360 nan 8.190 nan 0.000 0.451 290 R N -1.084 119.581 120.500 0.274 0.000 2.075 290 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 290 R C 2.395 178.827 176.300 0.221 0.000 1.126 290 R CA 1.931 58.153 56.100 0.203 0.000 0.963 290 R CB -0.464 29.932 30.300 0.159 0.000 0.858 290 R HN 0.593 nan 8.270 nan 0.000 0.435 291 Y N 0.465 120.871 120.300 0.177 0.000 2.114 291 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 291 Y C 1.968 178.034 175.900 0.275 0.000 1.165 291 Y CA 2.223 60.450 58.100 0.211 0.000 1.148 291 Y CB -0.582 37.965 38.460 0.145 0.000 0.972 291 Y HN 0.169 nan 8.280 nan 0.000 0.504 292 F N 0.469 120.610 119.950 0.319 0.000 2.095 292 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 292 F C 1.810 177.651 175.800 0.069 0.000 1.104 292 F CA 1.807 59.921 58.000 0.190 0.000 1.232 292 F CB -0.804 38.275 39.000 0.131 0.000 0.987 292 F HN 0.056 nan 8.300 nan 0.000 0.475 293 L N -0.260 120.841 121.223 -0.204 0.000 2.353 293 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 293 L C 2.041 178.716 176.870 -0.325 0.000 1.133 293 L CA 1.095 55.730 54.840 -0.341 0.000 0.798 293 L CB -0.513 41.505 42.059 -0.068 0.000 0.922 293 L HN 0.307 nan 8.230 nan 0.000 0.445 294 M N -1.730 117.715 119.600 -0.258 0.000 2.337 294 M HA 0.026 4.505 4.480 -0.000 0.000 0.256 294 M C 2.229 178.234 176.300 -0.492 0.000 1.075 294 M CA 0.308 55.421 55.300 -0.311 0.000 1.024 294 M CB 0.260 32.743 32.600 -0.195 0.000 1.429 294 M HN 0.226 nan 8.290 nan 0.000 0.497 295 S N 0.394 115.839 115.700 -0.425 0.000 2.440 295 S HA -0.017 4.453 4.470 -0.000 0.000 0.238 295 S C 0.968 175.359 174.600 -0.349 0.000 1.010 295 S CA 0.939 58.911 58.200 -0.379 0.000 0.972 295 S CB -0.506 62.638 63.200 -0.094 0.000 0.774 295 S HN 0.440 nan 8.310 nan 0.000 0.501 296 G N -0.710 107.888 108.800 -0.337 0.000 2.537 296 G HA2 0.520 4.480 3.960 -0.000 0.000 0.308 296 G HA3 0.520 4.480 3.960 -0.000 0.000 0.308 296 G C -1.281 173.481 174.900 -0.230 0.000 1.237 296 G CA -0.992 43.965 45.100 -0.238 0.000 0.968 296 G HN 0.442 nan 8.290 nan 0.000 0.481 297 H N -0.084 118.835 119.070 -0.251 0.000 2.964 297 H HA 0.031 4.587 4.556 -0.000 0.000 0.328 297 H C 1.545 176.703 175.328 -0.283 0.000 1.030 297 H CA 0.419 56.307 56.048 -0.266 0.000 1.445 297 H CB 0.437 30.017 29.762 -0.304 0.000 1.449 297 H HN 0.545 nan 8.280 nan 0.000 0.581 298 Y N 3.380 123.244 120.300 -0.727 0.000 2.241 298 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 298 Y C 1.767 177.458 175.900 -0.348 0.000 1.166 298 Y CA 1.448 59.225 58.100 -0.538 0.000 1.203 298 Y CB -0.284 37.799 38.460 -0.629 0.000 0.977 298 Y HN 0.514 nan 8.280 nan 0.000 0.529 299 R N 1.093 121.020 120.500 -0.954 0.000 2.200 299 R HA 0.056 4.396 4.340 -0.000 0.000 0.208 299 R C 1.008 177.184 176.300 -0.206 0.000 1.033 299 R CA 0.646 56.459 56.100 -0.477 0.000 1.000 299 R CB -0.136 29.841 30.300 -0.538 0.000 0.906 299 R HN 0.514 nan 8.270 nan 0.000 0.462 300 S N 0.334 115.940 115.700 -0.157 0.000 2.652 300 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 300 S C -0.006 174.538 174.600 -0.093 0.000 1.243 300 S CA -0.882 57.249 58.200 -0.115 0.000 0.999 300 S CB 1.373 64.512 63.200 -0.101 0.000 0.973 300 S HN 0.045 nan 8.310 nan 0.000 0.544 301 Q N 0.318 120.080 119.800 -0.065 0.000 2.332 301 Q HA 0.378 4.717 4.340 -0.000 0.000 0.263 301 Q C -0.916 175.058 176.000 -0.044 0.000 0.979 301 Q CA -0.396 55.383 55.803 -0.041 0.000 0.885 301 Q CB 0.825 29.552 28.738 -0.018 0.000 1.218 301 Q HN 0.587 nan 8.270 nan 0.000 0.405 302 L N 1.985 123.184 121.223 -0.039 0.000 2.317 302 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 302 L C -0.437 176.482 176.870 0.082 0.000 1.024 302 L CA 0.197 55.011 54.840 -0.043 0.000 0.810 302 L CB 1.220 43.184 42.059 -0.159 0.000 1.240 302 L HN 0.723 nan 8.230 nan 0.000 0.427 303 N N 3.369 122.159 118.700 0.151 0.000 2.469 303 N HA 0.267 5.007 4.740 -0.000 0.000 0.253 303 N C -1.175 174.558 175.510 0.372 0.000 0.970 303 N CA -0.512 52.667 53.050 0.216 0.000 0.940 303 N CB 0.624 39.186 38.487 0.125 0.000 1.128 303 N HN 0.640 nan 8.380 nan 0.000 0.503 304 Y N 2.941 123.375 120.300 0.224 0.000 2.480 304 Y HA 0.417 4.967 4.550 -0.000 0.000 0.341 304 Y C 0.591 176.452 175.900 -0.065 0.000 1.031 304 Y CA 0.121 58.256 58.100 0.059 0.000 1.295 304 Y CB 0.497 38.977 38.460 0.033 0.000 1.162 304 Y HN 0.715 nan 8.280 nan 0.000 0.523 305 S N 2.122 117.522 115.700 -0.499 0.000 2.533 305 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 305 S C 0.459 174.789 174.600 -0.451 0.000 1.143 305 S CA -0.330 57.674 58.200 -0.327 0.000 0.891 305 S CB 1.171 64.302 63.200 -0.115 0.000 1.105 305 S HN 0.768 nan 8.310 nan 0.000 0.468 306 E N 1.663 121.708 120.200 -0.259 0.000 2.114 306 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 306 E C 2.074 178.601 176.600 -0.123 0.000 1.008 306 E CA 2.936 59.253 56.400 -0.139 0.000 0.810 306 E CB -1.992 27.703 29.700 -0.007 0.000 0.739 306 E HN 1.161 nan 8.360 nan 0.000 0.456 307 E N 0.914 121.055 120.200 -0.099 0.000 2.051 307 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 307 E C 2.011 178.563 176.600 -0.080 0.000 0.991 307 E CA 1.389 57.753 56.400 -0.059 0.000 0.799 307 E CB -1.020 28.660 29.700 -0.033 0.000 0.748 307 E HN 0.815 nan 8.360 nan 0.000 0.449 308 N N -0.521 118.100 118.700 -0.131 0.000 2.069 308 N HA -0.094 4.646 4.740 -0.000 0.000 0.191 308 N C 1.849 177.256 175.510 -0.171 0.000 1.031 308 N CA 1.243 54.236 53.050 -0.095 0.000 0.852 308 N CB -0.108 38.346 38.487 -0.055 0.000 1.018 308 N HN 0.240 nan 8.380 nan 0.000 0.423 309 L N 1.518 122.452 121.223 -0.482 0.000 2.093 309 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 309 L C 2.746 179.524 176.870 -0.153 0.000 1.085 309 L CA 1.587 56.098 54.840 -0.548 0.000 0.755 309 L CB -0.711 40.586 42.059 -1.270 0.000 0.904 309 L HN 0.177 nan 8.230 nan 0.000 0.435 310 K N -0.675 119.696 120.400 -0.049 0.000 2.097 310 K HA -0.107 4.212 4.320 -0.000 0.000 0.205 310 K C 2.146 178.774 176.600 0.047 0.000 1.050 310 K CA 1.680 58.009 56.287 0.070 0.000 0.938 310 K CB -1.529 31.008 32.500 0.063 0.000 0.718 310 K HN 0.489 nan 8.250 nan 0.000 0.442 311 Q N 0.001 119.819 119.800 0.029 0.000 2.224 311 Q HA 0.352 4.692 4.340 -0.000 0.000 0.203 311 Q C 2.612 178.656 176.000 0.073 0.000 0.970 311 Q CA 1.843 57.675 55.803 0.048 0.000 0.865 311 Q CB -0.862 27.908 28.738 0.053 0.000 0.922 311 Q HN 0.901 nan 8.270 nan 0.000 0.445 312 A N 1.183 124.066 122.820 0.106 0.000 1.841 312 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 312 A C 2.266 179.833 177.584 -0.028 0.000 1.195 312 A CA 2.038 54.159 52.037 0.140 0.000 0.611 312 A CB -0.490 18.693 19.000 0.305 0.000 0.835 312 A HN 0.600 nan 8.150 nan 0.000 0.443 313 R N 0.301 120.849 120.500 0.080 0.000 2.113 313 R HA -0.150 4.190 4.340 -0.000 0.000 0.244 313 R C 2.115 178.481 176.300 0.110 0.000 1.142 313 R CA 2.391 58.576 56.100 0.143 0.000 0.953 313 R CB -0.952 29.442 30.300 0.156 0.000 0.860 313 R HN 0.408 nan 8.270 nan 0.000 0.438 314 A N 0.389 123.248 122.820 0.065 0.000 1.865 314 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 314 A C 2.492 180.106 177.584 0.050 0.000 1.191 314 A CA 2.155 54.228 52.037 0.060 0.000 0.623 314 A CB -1.405 17.620 19.000 0.041 0.000 0.826 314 A HN 0.574 nan 8.150 nan 0.000 0.444 315 A N -0.842 121.976 122.820 -0.003 0.000 1.927 315 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 315 A C 2.083 179.659 177.584 -0.013 0.000 1.185 315 A CA 1.974 54.035 52.037 0.041 0.000 0.639 315 A CB -0.636 18.355 19.000 -0.014 0.000 0.820 315 A HN 0.650 nan 8.150 nan 0.000 0.451 316 L N -0.086 120.969 121.223 -0.280 0.000 2.362 316 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 316 L C 2.069 178.937 176.870 -0.004 0.000 1.134 316 L CA 1.750 56.404 54.840 -0.311 0.000 0.807 316 L CB -0.575 41.298 42.059 -0.310 0.000 0.927 316 L HN 0.516 nan 8.230 nan 0.000 0.447 317 E N -0.950 119.356 120.200 0.177 0.000 2.046 317 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 317 E C 2.220 178.916 176.600 0.160 0.000 0.982 317 E CA 0.754 57.324 56.400 0.284 0.000 0.800 317 E CB -0.088 29.735 29.700 0.205 0.000 0.756 317 E HN 0.445 nan 8.360 nan 0.000 0.449 318 R N 0.662 121.233 120.500 0.119 0.000 2.103 318 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 318 R C 2.516 178.813 176.300 -0.004 0.000 1.142 318 R CA 1.124 57.288 56.100 0.105 0.000 0.960 318 R CB -0.446 29.992 30.300 0.230 0.000 0.858 318 R HN 0.191 nan 8.270 nan 0.000 0.439 319 L N -0.991 120.137 121.223 -0.158 0.000 1.994 319 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 319 L C 2.256 178.966 176.870 -0.267 0.000 1.071 319 L CA 1.569 56.185 54.840 -0.374 0.000 0.745 319 L CB -0.571 41.099 42.059 -0.649 0.000 0.892 319 L HN 0.208 nan 8.230 nan 0.000 0.431 320 Y N -0.107 120.082 120.300 -0.184 0.000 2.352 320 Y HA -0.214 4.336 4.550 -0.000 0.000 0.292 320 Y C 2.757 178.638 175.900 -0.032 0.000 1.136 320 Y CA 1.283 59.313 58.100 -0.117 0.000 1.227 320 Y CB -0.163 38.243 38.460 -0.090 0.000 0.991 320 Y HN 0.168 nan 8.280 nan 0.000 0.545 321 T N -0.579 114.059 114.554 0.140 0.000 2.857 321 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 321 T C 2.117 176.842 174.700 0.042 0.000 1.048 321 T CA 1.074 63.229 62.100 0.093 0.000 1.139 321 T CB -0.383 68.531 68.868 0.078 0.000 0.874 321 T HN 0.423 nan 8.240 nan 0.000 0.455 322 A N 0.869 123.689 122.820 -0.000 0.000 2.067 322 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 322 A C 2.364 179.929 177.584 -0.032 0.000 1.158 322 A CA 1.472 53.492 52.037 -0.029 0.000 0.661 322 A CB -0.909 18.048 19.000 -0.072 0.000 0.801 322 A HN 0.532 nan 8.150 nan 0.000 0.452 323 L N -1.737 119.473 121.223 -0.022 0.000 2.567 323 L HA 0.552 4.892 4.340 -0.000 0.000 0.225 323 L C 1.701 178.590 176.870 0.032 0.000 1.119 323 L CA 1.107 55.940 54.840 -0.011 0.000 0.871 323 L CB -2.380 39.661 42.059 -0.030 0.000 1.036 323 L HN 0.710 nan 8.230 nan 0.000 0.459 324 R N 0.015 120.544 120.500 0.049 0.000 2.522 324 R HA 0.457 4.797 4.340 -0.000 0.000 0.284 324 R C 1.623 177.939 176.300 0.026 0.000 1.032 324 R CA 0.598 56.726 56.100 0.047 0.000 1.049 324 R CB -1.156 29.174 30.300 0.049 0.000 0.956 324 R HN 2.084 nan 8.270 nan 0.000 0.422 325 G N 1.104 109.917 108.800 0.023 0.000 2.157 325 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 325 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 325 G C 0.446 175.353 174.900 0.011 0.000 0.979 325 G CA 0.489 45.598 45.100 0.015 0.000 0.650 325 G HN 1.058 nan 8.290 nan 0.000 0.529 326 T N 0.929 115.490 114.554 0.012 0.000 2.845 326 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 326 T C -0.333 174.371 174.700 0.007 0.000 0.980 326 T CA -0.046 62.057 62.100 0.006 0.000 1.071 326 T CB 1.668 70.535 68.868 -0.001 0.000 0.941 326 T HN 0.226 nan 8.240 nan 0.000 0.487 327 D N 2.358 122.760 120.400 0.004 0.000 2.393 327 D HA 0.258 4.898 4.640 -0.000 0.000 0.232 327 D C 0.986 177.286 176.300 0.001 0.000 1.192 327 D CA -0.356 53.646 54.000 0.004 0.000 0.882 327 D CB 0.657 41.459 40.800 0.003 0.000 1.038 327 D HN 0.601 nan 8.370 nan 0.000 0.499 328 K N 2.325 122.726 120.400 0.002 0.000 2.574 328 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 328 K C 1.621 178.218 176.600 -0.005 0.000 1.035 328 K CA 1.644 57.930 56.287 -0.003 0.000 0.982 328 K CB -1.126 31.375 32.500 0.003 0.000 0.795 328 K HN 0.674 nan 8.250 nan 0.000 0.491 329 T N -0.591 113.961 114.554 -0.003 0.000 3.065 329 T HA 0.386 4.736 4.350 -0.000 0.000 0.252 329 T C 0.904 175.600 174.700 -0.006 0.000 1.099 329 T CA 0.315 62.412 62.100 -0.004 0.000 1.063 329 T CB -0.091 68.776 68.868 -0.002 0.000 0.948 329 T HN 0.152 nan 8.240 nan 0.000 0.506 330 V N 2.254 122.164 119.914 -0.006 0.000 2.686 330 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 330 V C 1.017 177.103 176.094 -0.013 0.000 1.055 330 V CA -1.367 60.930 62.300 -0.006 0.000 1.050 330 V CB 0.838 32.661 31.823 -0.001 0.000 0.984 330 V HN 0.609 nan 8.190 nan 0.000 0.482 331 A N 7.072 129.883 122.820 -0.015 0.000 2.462 331 A HA 0.475 4.794 4.320 -0.000 0.000 0.243 331 A C -2.247 175.314 177.584 -0.038 0.000 1.076 331 A CA -1.046 50.974 52.037 -0.028 0.000 0.773 331 A CB -0.373 18.613 19.000 -0.024 0.000 1.010 331 A HN 0.721 nan 8.150 nan 0.000 0.493 332 P HA 0.380 nan 4.420 nan 0.000 0.267 332 P C -0.442 176.798 177.300 -0.101 0.000 1.205 332 P CA 0.726 63.743 63.100 -0.138 0.000 0.765 332 P CB 0.887 32.404 31.700 -0.306 0.000 0.828 333 A N 2.441 125.290 122.820 0.049 0.000 2.590 333 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 333 A C 0.559 178.284 177.584 0.236 0.000 1.050 333 A CA 0.044 52.167 52.037 0.144 0.000 0.697 333 A CB 0.718 19.756 19.000 0.063 0.000 1.277 333 A HN 0.742 nan 8.150 nan 0.000 0.411 334 G N 0.012 108.948 108.800 0.228 0.000 2.195 334 G HA2 0.058 4.018 3.960 -0.000 0.000 0.246 334 G HA3 0.058 4.018 3.960 -0.000 0.000 0.246 334 G C 1.151 176.125 174.900 0.123 0.000 0.984 334 G CA 0.971 46.162 45.100 0.151 0.000 0.633 334 G HN 2.250 nan 8.290 nan 0.000 0.525 335 G N -0.276 108.563 108.800 0.065 0.000 3.707 335 G HA2 0.509 4.469 3.960 -0.000 0.000 0.286 335 G HA3 0.509 4.469 3.960 -0.000 0.000 0.286 335 G C 0.832 175.548 174.900 -0.307 0.000 1.112 335 G CA 0.938 45.935 45.100 -0.172 0.000 0.861 335 G HN 0.349 nan 8.290 nan 0.000 0.534 336 E N 1.340 121.493 120.200 -0.079 0.000 2.097 336 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 336 E C 2.726 179.302 176.600 -0.040 0.000 1.000 336 E CA 1.547 57.954 56.400 0.011 0.000 0.804 336 E CB -0.183 29.548 29.700 0.052 0.000 0.740 336 E HN 0.385 nan 8.360 nan 0.000 0.454 337 A N -0.373 122.365 122.820 -0.137 0.000 1.933 337 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 337 A C 2.017 179.461 177.584 -0.234 0.000 1.175 337 A CA 1.220 53.121 52.037 -0.226 0.000 0.628 337 A CB -0.758 18.013 19.000 -0.382 0.000 0.814 337 A HN 0.272 nan 8.150 nan 0.000 0.444 338 F N -0.466 119.448 119.950 -0.060 0.000 2.206 338 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 338 F C 2.375 178.196 175.800 0.034 0.000 1.090 338 F CA 1.387 59.369 58.000 -0.031 0.000 1.323 338 F CB -0.141 38.798 39.000 -0.101 0.000 1.028 338 F HN 0.322 nan 8.300 nan 0.000 0.492 339 E N 0.683 120.979 120.200 0.159 0.000 2.077 339 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 339 E C 2.326 179.097 176.600 0.285 0.000 0.989 339 E CA 1.069 57.615 56.400 0.244 0.000 0.800 339 E CB -0.160 29.695 29.700 0.259 0.000 0.746 339 E HN 0.322 nan 8.360 nan 0.000 0.452 340 A N 1.090 124.012 122.820 0.169 0.000 1.972 340 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 340 A C 2.135 179.807 177.584 0.147 0.000 1.169 340 A CA 1.300 53.420 52.037 0.139 0.000 0.635 340 A CB -0.389 18.649 19.000 0.064 0.000 0.810 340 A HN 0.164 nan 8.150 nan 0.000 0.446 341 R N -2.243 118.347 120.500 0.151 0.000 2.090 341 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 341 R C 1.983 178.393 176.300 0.184 0.000 1.110 341 R CA 1.270 57.453 56.100 0.139 0.000 0.973 341 R CB -0.432 29.950 30.300 0.136 0.000 0.869 341 R HN 0.610 nan 8.270 nan 0.000 0.440 342 F N 1.748 121.772 119.950 0.123 0.000 2.102 342 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 342 F C 2.041 177.910 175.800 0.116 0.000 1.105 342 F CA 1.412 59.481 58.000 0.114 0.000 1.239 342 F CB -0.207 38.878 39.000 0.141 0.000 0.991 342 F HN -0.135 nan 8.300 nan 0.000 0.474 343 I N 0.306 121.078 120.570 0.337 0.000 2.208 343 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 343 I C 2.510 178.680 176.117 0.087 0.000 1.097 343 I CA 1.940 63.418 61.300 0.296 0.000 1.363 343 I CB -0.649 37.556 38.000 0.341 0.000 1.051 343 I HN 0.319 nan 8.210 nan 0.000 0.413 344 E N 1.294 121.527 120.200 0.055 0.000 2.077 344 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 344 E C 2.244 178.798 176.600 -0.077 0.000 0.989 344 E CA 1.313 57.714 56.400 0.003 0.000 0.800 344 E CB 0.020 29.731 29.700 0.019 0.000 0.746 344 E HN 0.484 nan 8.360 nan 0.000 0.452 345 A N 1.185 123.926 122.820 -0.131 0.000 1.855 345 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 345 A C 2.193 179.586 177.584 -0.318 0.000 1.191 345 A CA 1.593 53.512 52.037 -0.197 0.000 0.613 345 A CB -0.404 18.474 19.000 -0.204 0.000 0.829 345 A HN 0.273 nan 8.150 nan 0.000 0.442 346 M N 0.045 119.323 119.600 -0.537 0.000 2.213 346 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 346 M C 1.166 177.073 176.300 -0.654 0.000 1.062 346 M CA 1.244 56.074 55.300 -0.783 0.000 1.105 346 M CB -1.535 30.177 32.600 -1.480 0.000 1.385 346 M HN 0.311 nan 8.290 nan 0.000 0.417 347 D N 0.513 120.715 120.400 -0.330 0.000 2.264 347 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 347 D C 0.483 176.653 176.300 -0.217 0.000 0.966 347 D CA 0.931 54.830 54.000 -0.168 0.000 0.864 347 D CB -0.273 40.523 40.800 -0.007 0.000 0.933 347 D HN 0.302 nan 8.370 nan 0.000 0.499 348 D N 0.584 120.867 120.400 -0.195 0.000 2.619 348 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 348 D C -0.521 175.721 176.300 -0.097 0.000 1.133 348 D CA -0.160 53.768 54.000 -0.119 0.000 1.017 348 D CB -0.433 40.315 40.800 -0.087 0.000 1.077 348 D HN -0.128 nan 8.370 nan 0.000 0.503 349 D N 2.662 122.974 120.400 -0.146 0.000 2.708 349 D HA -0.291 4.349 4.640 -0.000 0.000 0.236 349 D C -0.596 175.838 176.300 0.222 0.000 1.146 349 D CA 0.509 54.537 54.000 0.047 0.000 0.662 349 D CB -1.766 39.208 40.800 0.290 0.000 1.059 349 D HN 0.450 nan 8.370 nan 0.000 0.428 350 F N -2.333 117.605 119.950 -0.019 0.000 2.891 350 F HA -0.281 4.246 4.527 -0.000 0.000 0.272 350 F C 0.943 176.674 175.800 -0.115 0.000 1.004 350 F CA 0.471 58.362 58.000 -0.183 0.000 0.938 350 F CB -1.765 37.084 39.000 -0.252 0.000 0.939 350 F HN 0.263 nan 8.300 nan 0.000 0.833 351 N N 1.500 120.184 118.700 -0.027 0.000 2.819 351 N HA 0.032 4.772 4.740 -0.000 0.000 0.284 351 N C 1.371 176.790 175.510 -0.151 0.000 1.196 351 N CA 0.773 53.822 53.050 -0.002 0.000 1.114 351 N CB 0.500 38.956 38.487 -0.052 0.000 1.437 351 N HN 0.532 nan 8.380 nan 0.000 0.518 352 T N 0.009 114.439 114.554 -0.207 0.000 2.788 352 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 352 T C -0.982 173.416 174.700 -0.503 0.000 1.044 352 T CA 0.648 62.529 62.100 -0.365 0.000 1.139 352 T CB -0.842 67.756 68.868 -0.449 0.000 0.867 352 T HN 0.263 nan 8.240 nan 0.000 0.454 353 P HA -0.034 nan 4.420 nan 0.000 0.215 353 P C 1.604 178.837 177.300 -0.111 0.000 1.153 353 P CA 1.197 64.094 63.100 -0.339 0.000 0.853 353 P CB -0.077 31.504 31.700 -0.199 0.000 0.788 354 E N -0.285 119.860 120.200 -0.092 0.000 2.106 354 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 354 E C 1.982 178.596 176.600 0.024 0.000 0.984 354 E CA 1.300 57.685 56.400 -0.025 0.000 0.806 354 E CB -1.098 28.568 29.700 -0.057 0.000 0.750 354 E HN 0.030 nan 8.360 nan 0.000 0.458 355 A N -0.411 122.384 122.820 -0.042 0.000 1.972 355 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 355 A C 1.852 179.625 177.584 0.315 0.000 1.169 355 A CA 1.239 53.287 52.037 0.018 0.000 0.635 355 A CB -0.784 18.078 19.000 -0.231 0.000 0.810 355 A HN 0.322 nan 8.150 nan 0.000 0.446 356 Y N 0.759 121.110 120.300 0.086 0.000 2.181 356 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 356 Y C 3.023 179.112 175.900 0.316 0.000 1.146 356 Y CA 0.777 58.999 58.100 0.204 0.000 1.164 356 Y CB -1.000 37.565 38.460 0.174 0.000 0.982 356 Y HN 0.310 nan 8.280 nan 0.000 0.515 357 S N -0.429 115.491 115.700 0.366 0.000 2.374 357 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 357 S C 2.356 177.121 174.600 0.275 0.000 1.037 357 S CA 1.484 59.847 58.200 0.271 0.000 1.024 357 S CB -0.750 62.543 63.200 0.156 0.000 0.861 357 S HN 0.223 nan 8.310 nan 0.000 0.456 358 V N 2.303 122.372 119.914 0.259 0.000 2.261 358 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 358 V C 2.228 178.426 176.094 0.175 0.000 1.047 358 V CA 1.642 64.105 62.300 0.271 0.000 1.015 358 V CB -0.861 31.156 31.823 0.323 0.000 0.642 358 V HN 0.421 nan 8.190 nan 0.000 0.446 359 L N -1.356 119.955 121.223 0.146 0.000 2.013 359 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 359 L C 2.467 179.224 176.870 -0.188 0.000 1.073 359 L CA 1.888 56.677 54.840 -0.085 0.000 0.753 359 L CB -0.707 41.267 42.059 -0.143 0.000 0.890 359 L HN 0.242 nan 8.230 nan 0.000 0.432 360 F N 0.369 120.290 119.950 -0.047 0.000 2.134 360 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 360 F C 2.380 178.136 175.800 -0.072 0.000 1.097 360 F CA 1.846 59.812 58.000 -0.058 0.000 1.264 360 F CB -0.384 38.614 39.000 -0.002 0.000 1.001 360 F HN 0.154 nan 8.300 nan 0.000 0.479 361 D N -0.180 120.312 120.400 0.154 0.000 2.218 361 D HA -0.218 4.422 4.640 -0.000 0.000 0.204 361 D C 2.183 178.407 176.300 -0.126 0.000 0.976 361 D CA 1.005 55.075 54.000 0.117 0.000 0.853 361 D CB -0.135 40.816 40.800 0.251 0.000 0.939 361 D HN 0.261 nan 8.370 nan 0.000 0.481 362 M N -0.591 118.711 119.600 -0.496 0.000 2.236 362 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 362 M C 1.971 177.951 176.300 -0.534 0.000 1.070 362 M CA 1.299 55.919 55.300 -1.134 0.000 1.137 362 M CB 0.082 31.971 32.600 -1.184 0.000 1.378 362 M HN 0.088 nan 8.290 nan 0.000 0.426 363 A N 0.644 123.263 122.820 -0.335 0.000 1.898 363 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 363 A C 2.059 179.568 177.584 -0.125 0.000 1.181 363 A CA 1.548 53.446 52.037 -0.232 0.000 0.620 363 A CB -0.607 18.242 19.000 -0.252 0.000 0.819 363 A HN 0.539 nan 8.150 nan 0.000 0.442 364 R N -0.723 119.738 120.500 -0.064 0.000 2.091 364 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 364 R C 2.238 178.534 176.300 -0.008 0.000 1.136 364 R CA 1.639 57.738 56.100 -0.001 0.000 0.959 364 R CB -0.226 30.102 30.300 0.048 0.000 0.856 364 R HN 0.629 nan 8.270 nan 0.000 0.437 365 E N 0.462 120.643 120.200 -0.031 0.000 2.110 365 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 365 E C 1.739 178.333 176.600 -0.010 0.000 0.988 365 E CA 1.075 57.486 56.400 0.018 0.000 0.804 365 E CB -0.022 29.731 29.700 0.088 0.000 0.745 365 E HN 0.064 nan 8.360 nan 0.000 0.458 366 V N 1.462 121.335 119.914 -0.067 0.000 2.343 366 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 366 V C 2.060 178.140 176.094 -0.023 0.000 1.051 366 V CA 1.917 64.186 62.300 -0.051 0.000 1.036 366 V CB -0.677 31.093 31.823 -0.087 0.000 0.654 366 V HN 0.348 nan 8.190 nan 0.000 0.451 367 N N 0.653 119.341 118.700 -0.021 0.000 2.084 367 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 367 N C 2.128 177.643 175.510 0.008 0.000 1.030 367 N CA 2.186 55.234 53.050 -0.003 0.000 0.849 367 N CB -0.379 38.110 38.487 0.003 0.000 1.012 367 N HN 0.581 nan 8.380 nan 0.000 0.423 368 R N 1.378 121.887 120.500 0.015 0.000 2.096 368 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 368 R C 2.449 178.761 176.300 0.021 0.000 1.127 368 R CA 1.002 57.115 56.100 0.022 0.000 0.968 368 R CB -1.538 28.780 30.300 0.031 0.000 0.861 368 R HN 0.254 nan 8.270 nan 0.000 0.440 369 L N 0.408 121.643 121.223 0.021 0.000 2.201 369 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 369 L C 2.471 179.350 176.870 0.015 0.000 1.105 369 L CA 1.091 55.943 54.840 0.021 0.000 0.775 369 L CB -0.194 41.880 42.059 0.025 0.000 0.913 369 L HN 0.356 nan 8.230 nan 0.000 0.440 370 K N 0.339 120.746 120.400 0.011 0.000 2.032 370 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 370 K C 2.161 178.768 176.600 0.011 0.000 1.048 370 K CA 1.643 57.935 56.287 0.009 0.000 0.927 370 K CB -0.388 32.117 32.500 0.007 0.000 0.712 370 K HN 0.291 nan 8.250 nan 0.000 0.441 371 A N 1.280 124.108 122.820 0.012 0.000 1.968 371 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 371 A C 2.305 179.896 177.584 0.013 0.000 1.169 371 A CA 2.126 54.170 52.037 0.012 0.000 0.638 371 A CB -0.464 18.544 19.000 0.013 0.000 0.812 371 A HN 0.494 nan 8.150 nan 0.000 0.446 372 E N -1.218 118.991 120.200 0.015 0.000 2.099 372 E HA 0.325 4.675 4.350 -0.000 0.000 0.191 372 E C 0.690 177.299 176.600 0.015 0.000 0.962 372 E CA 1.217 57.627 56.400 0.015 0.000 0.826 372 E CB -0.560 29.150 29.700 0.018 0.000 0.788 372 E HN 0.959 nan 8.360 nan 0.000 0.461 373 D N -0.177 120.232 120.400 0.016 0.000 2.318 373 D HA 0.519 5.159 4.640 -0.000 0.000 0.233 373 D C 0.776 177.085 176.300 0.015 0.000 1.348 373 D CA -0.185 53.824 54.000 0.015 0.000 0.983 373 D CB 0.331 41.142 40.800 0.017 0.000 1.416 373 D HN 0.006 nan 8.370 nan 0.000 0.558 374 M N 0.826 120.433 119.600 0.012 0.000 2.143 374 M HA -0.124 4.356 4.480 -0.000 0.000 0.258 374 M C 2.786 179.094 176.300 0.012 0.000 1.071 374 M CA 2.284 57.591 55.300 0.011 0.000 1.088 374 M CB -1.261 31.345 32.600 0.009 0.000 1.360 374 M HN 0.834 nan 8.290 nan 0.000 0.404 375 A N 0.117 122.945 122.820 0.013 0.000 1.849 375 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 375 A C 2.422 180.018 177.584 0.020 0.000 1.202 375 A CA 2.973 55.019 52.037 0.015 0.000 0.629 375 A CB -1.268 17.741 19.000 0.014 0.000 0.834 375 A HN 0.513 nan 8.150 nan 0.000 0.447 376 A N -0.513 122.321 122.820 0.023 0.000 1.908 376 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 376 A C 2.544 180.147 177.584 0.032 0.000 1.181 376 A CA 2.460 54.516 52.037 0.032 0.000 0.627 376 A CB -1.149 17.872 19.000 0.034 0.000 0.818 376 A HN 1.244 nan 8.150 nan 0.000 0.445 377 A N 0.458 123.291 122.820 0.022 0.000 1.908 377 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 377 A C 1.954 179.544 177.584 0.010 0.000 1.181 377 A CA 1.867 53.912 52.037 0.013 0.000 0.627 377 A CB -0.709 18.296 19.000 0.008 0.000 0.818 377 A HN 0.592 nan 8.150 nan 0.000 0.445 378 N N 0.612 119.319 118.700 0.011 0.000 2.043 378 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 378 N C 1.966 177.485 175.510 0.014 0.000 1.037 378 N CA 1.847 54.902 53.050 0.008 0.000 0.851 378 N CB -0.783 37.709 38.487 0.008 0.000 1.027 378 N HN 0.475 nan 8.380 nan 0.000 0.422 379 A N 1.002 123.837 122.820 0.026 0.000 1.908 379 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 379 A C 2.310 179.938 177.584 0.073 0.000 1.181 379 A CA 1.738 53.799 52.037 0.041 0.000 0.627 379 A CB -0.506 18.524 19.000 0.050 0.000 0.818 379 A HN 0.235 nan 8.150 nan 0.000 0.445 380 M N -0.006 119.635 119.600 0.068 0.000 2.132 380 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 380 M C 2.152 178.465 176.300 0.022 0.000 1.065 380 M CA 1.643 56.986 55.300 0.071 0.000 1.122 380 M CB -0.574 32.050 32.600 0.039 0.000 1.365 380 M HN 0.361 nan 8.290 nan 0.000 0.411 381 A N -1.372 121.443 122.820 -0.009 0.000 1.902 381 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 381 A C 2.333 179.896 177.584 -0.035 0.000 1.181 381 A CA 2.131 54.141 52.037 -0.044 0.000 0.623 381 A CB -1.352 17.626 19.000 -0.036 0.000 0.818 381 A HN 0.581 nan 8.150 nan 0.000 0.443 382 S N -1.665 114.031 115.700 -0.007 0.000 2.402 382 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 382 S C 2.058 176.655 174.600 -0.006 0.000 1.021 382 S CA 1.416 59.605 58.200 -0.018 0.000 0.974 382 S CB -0.550 62.638 63.200 -0.020 0.000 0.800 382 S HN 0.707 nan 8.310 nan 0.000 0.484 383 H N 0.552 119.590 119.070 -0.054 0.000 2.428 383 H HA 0.063 4.619 4.556 -0.000 0.000 0.296 383 H C 2.008 177.268 175.328 -0.114 0.000 1.062 383 H CA 1.389 57.407 56.048 -0.050 0.000 1.350 383 H CB -0.435 29.325 29.762 -0.003 0.000 1.403 383 H HN 0.415 nan 8.280 nan 0.000 0.533 384 L N 1.200 122.422 121.223 -0.001 0.000 2.093 384 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 384 L C 2.755 179.517 176.870 -0.180 0.000 1.085 384 L CA 2.243 56.991 54.840 -0.152 0.000 0.755 384 L CB -1.025 40.905 42.059 -0.214 0.000 0.904 384 L HN 0.225 nan 8.230 nan 0.000 0.435 385 R N 0.479 120.898 120.500 -0.135 0.000 2.092 385 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 385 R C 2.358 178.570 176.300 -0.147 0.000 1.119 385 R CA 1.725 57.737 56.100 -0.146 0.000 0.970 385 R CB -1.242 28.997 30.300 -0.100 0.000 0.864 385 R HN 0.637 nan 8.270 nan 0.000 0.440 386 K N 0.395 120.728 120.400 -0.112 0.000 2.057 386 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 386 K C 2.122 178.576 176.600 -0.242 0.000 1.049 386 K CA 1.665 57.885 56.287 -0.111 0.000 0.931 386 K CB -0.255 32.208 32.500 -0.061 0.000 0.714 386 K HN 0.444 nan 8.250 nan 0.000 0.440 387 L N 0.507 121.534 121.223 -0.327 0.000 2.131 387 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 387 L C 2.442 178.902 176.870 -0.682 0.000 1.087 387 L CA 0.831 55.222 54.840 -0.749 0.000 0.767 387 L CB -0.310 41.217 42.059 -0.887 0.000 0.917 387 L HN 0.130 nan 8.230 nan 0.000 0.441 388 S N 0.443 115.899 115.700 -0.406 0.000 2.402 388 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 388 S C 2.238 176.722 174.600 -0.194 0.000 1.021 388 S CA 1.082 59.119 58.200 -0.272 0.000 0.974 388 S CB -0.246 62.788 63.200 -0.275 0.000 0.800 388 S HN 0.468 nan 8.310 nan 0.000 0.484 389 A N 1.215 123.916 122.820 -0.198 0.000 1.978 389 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 389 A C 2.230 179.747 177.584 -0.112 0.000 1.170 389 A CA 1.345 53.306 52.037 -0.128 0.000 0.636 389 A CB -0.813 18.123 19.000 -0.107 0.000 0.810 389 A HN 0.364 nan 8.150 nan 0.000 0.448 390 V N -0.249 119.549 119.914 -0.194 0.000 2.594 390 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 390 V C 2.079 178.184 176.094 0.018 0.000 1.069 390 V CA 1.635 63.858 62.300 -0.128 0.000 1.082 390 V CB -0.581 31.065 31.823 -0.295 0.000 0.680 390 V HN 0.584 nan 8.190 nan 0.000 0.469 391 L N 0.041 121.281 121.223 0.029 0.000 2.607 391 L HA 0.371 4.711 4.340 -0.000 0.000 0.228 391 L C 1.577 178.459 176.870 0.020 0.000 1.123 391 L CA 0.691 55.566 54.840 0.059 0.000 0.890 391 L CB -0.218 41.920 42.059 0.131 0.000 1.103 391 L HN 0.512 nan 8.230 nan 0.000 0.468 392 G N 1.243 110.039 108.800 -0.007 0.000 2.198 392 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 392 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 392 G C -0.173 174.725 174.900 -0.003 0.000 1.042 392 G CA 0.112 45.212 45.100 -0.000 0.000 0.791 392 G HN 0.248 nan 8.290 nan 0.000 0.502 393 L N -1.065 120.129 121.223 -0.048 0.000 2.301 393 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 393 L C 1.513 178.273 176.870 -0.183 0.000 1.016 393 L CA -1.298 53.485 54.840 -0.094 0.000 0.821 393 L CB 1.576 43.563 42.059 -0.119 0.000 1.346 393 L HN 0.146 nan 8.230 nan 0.000 0.429 394 L N -0.058 120.984 121.223 -0.302 0.000 3.843 394 L HA -0.238 4.102 4.340 -0.000 0.000 0.411 394 L C 0.802 177.607 176.870 -0.109 0.000 1.205 394 L CA 0.332 54.890 54.840 -0.471 0.000 0.945 394 L CB -1.459 40.253 42.059 -0.579 0.000 1.929 394 L HN 0.795 nan 8.230 nan 0.000 0.934 395 E N -0.638 119.577 120.200 0.025 0.000 2.474 395 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 395 E C 0.779 177.442 176.600 0.105 0.000 1.041 395 E CA 0.025 56.453 56.400 0.046 0.000 0.874 395 E CB 0.266 29.984 29.700 0.029 0.000 0.914 395 E HN 0.630 nan 8.360 nan 0.000 0.498 396 Q N 0.590 120.513 119.800 0.204 0.000 2.237 396 Q HA 0.329 4.669 4.340 -0.000 0.000 0.219 396 Q C 0.185 176.267 176.000 0.137 0.000 0.999 396 Q CA -0.216 55.667 55.803 0.133 0.000 0.959 396 Q CB 0.571 29.341 28.738 0.055 0.000 1.173 396 Q HN 0.138 nan 8.270 nan 0.000 0.527 397 E N 0.954 121.181 120.200 0.044 0.000 2.289 397 E HA 0.111 4.461 4.350 -0.000 0.000 0.278 397 E C -2.364 174.226 176.600 -0.018 0.000 1.032 397 E CA -1.709 54.713 56.400 0.037 0.000 0.854 397 E CB -0.006 29.703 29.700 0.014 0.000 1.046 397 E HN 0.374 nan 8.360 nan 0.000 0.409 398 P HA -0.208 nan 4.420 nan 0.000 0.214 398 P C 1.849 179.129 177.300 -0.032 0.000 1.169 398 P CA 2.758 65.879 63.100 0.035 0.000 0.908 398 P CB 0.141 31.923 31.700 0.138 0.000 0.791 399 E N -0.099 120.098 120.200 -0.005 0.000 2.108 399 E HA -0.320 4.030 4.350 -0.000 0.000 0.203 399 E C 2.068 178.640 176.600 -0.047 0.000 1.022 399 E CA 2.285 58.675 56.400 -0.018 0.000 0.823 399 E CB -1.751 27.942 29.700 -0.010 0.000 0.744 399 E HN 0.300 nan 8.360 nan 0.000 0.456 400 A N -0.083 122.706 122.820 -0.052 0.000 1.837 400 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 400 A C 2.243 179.770 177.584 -0.095 0.000 1.210 400 A CA 2.216 54.216 52.037 -0.062 0.000 0.632 400 A CB -1.060 17.914 19.000 -0.043 0.000 0.843 400 A HN 0.812 nan 8.150 nan 0.000 0.448 401 F N 0.959 120.717 119.950 -0.319 0.000 2.032 401 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 401 F C 1.705 177.362 175.800 -0.238 0.000 1.125 401 F CA 1.574 59.349 58.000 -0.374 0.000 1.202 401 F CB -1.067 37.419 39.000 -0.857 0.000 0.958 401 F HN 0.448 nan 8.300 nan 0.000 0.491 402 L N 0.000 121.135 121.223 -0.147 0.000 2.949 402 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 402 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 402 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502