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 1j7e_1_B DATA FIRST_RESID 3 DATA SEQUENCE RGRDYEKNKV cKEFSHLGKE DFTSLSLVLY SRKFPSGTFE QVSQLVKEVV DATA SEQUENCE SLTEAccAEG ADPDcYDTRT SALSAKScES NSPFPVHPGT AEccTXXXXX DATA SEQUENCE XXLcMAALKH QPQEFPTYVE PTNDEIcEAF RKDPKEYANQ FMWEYSTNYG DATA SEQUENCE QAPLSLLVSY TKSYLSMVGS ccTSASPTVc FLKERLQLKH LSLLTTLSNR DATA SEQUENCE VcSQYAAYGE KKSRLSNLIK LAQKVPTADL EDVLPLAEDI TNILSKccES DATA SEQUENCE ASEDcMAKEL PEHTVKLcDN LSTKNSKFED ccQEKTAMDV FVcTYFMPAA DATA SEQUENCE QLPELPDVEL PTNKDVcDPG NTKVMDKYTF ELSRRTHLPE VFLSKVLEPT DATA SEQUENCE LKSLGEccDV EDSTTcFNAK GPLLKKELSS FIDKGQELcA DYSENTFTEY DATA SEQUENCE KKKLAERLKA KLPDATPTEL AKLVNKRSDF ASNccSINSP PLYcDSEIDA DATA SEQUENCE ELKN 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.315 176.300 0.024 0.000 0.893 3 R CA 0.000 56.117 56.100 0.028 0.000 0.921 3 R CB 0.000 30.312 30.300 0.020 0.000 0.687 4 G N -1.102 107.714 108.800 0.025 0.000 2.892 4 G HA2 0.371 4.331 3.960 0.000 0.000 0.184 4 G HA3 0.371 4.331 3.960 0.000 0.000 0.184 4 G C 1.329 176.239 174.900 0.017 0.000 1.238 4 G CA 1.056 46.161 45.100 0.008 0.000 0.722 4 G HN 1.021 nan 8.290 nan 0.000 0.777 5 R N 0.942 121.457 120.500 0.025 0.000 2.300 5 R HA 0.296 4.636 4.340 0.000 0.000 0.199 5 R C 1.284 177.608 176.300 0.040 0.000 0.920 5 R CA 1.342 57.464 56.100 0.036 0.000 1.046 5 R CB -0.720 29.598 30.300 0.030 0.000 0.984 5 R HN 0.345 nan 8.270 nan 0.000 0.493 6 D N -0.805 119.614 120.400 0.033 0.000 2.352 6 D HA 0.037 4.677 4.640 0.000 0.000 0.236 6 D C 0.801 177.111 176.300 0.016 0.000 1.148 6 D CA -0.211 53.782 54.000 -0.010 0.000 0.844 6 D CB -0.222 40.572 40.800 -0.010 0.000 0.933 6 D HN 0.503 nan 8.370 nan 0.000 0.507 7 Y N 1.424 121.677 120.300 -0.077 0.000 2.315 7 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 7 Y C 1.698 177.544 175.900 -0.090 0.000 1.154 7 Y CA 1.445 59.509 58.100 -0.060 0.000 1.229 7 Y CB 0.348 38.789 38.460 -0.032 0.000 0.980 7 Y HN -0.053 nan 8.280 nan 0.000 0.540 8 E N -0.248 119.863 120.200 -0.148 0.000 2.134 8 E HA -0.072 4.278 4.350 0.000 0.000 0.194 8 E C 2.105 178.431 176.600 -0.457 0.000 0.937 8 E CA 0.533 56.735 56.400 -0.329 0.000 0.874 8 E CB -0.491 28.984 29.700 -0.375 0.000 0.853 8 E HN 0.355 nan 8.360 nan 0.000 0.471 9 K N 1.489 121.508 120.400 -0.634 0.000 2.032 9 K HA -0.311 4.010 4.320 0.000 0.000 0.218 9 K C 2.102 178.586 176.600 -0.193 0.000 1.054 9 K CA 2.418 58.434 56.287 -0.451 0.000 0.941 9 K CB -0.605 31.726 32.500 -0.283 0.000 0.720 9 K HN 0.131 nan 8.250 nan 0.000 0.449 10 N N 0.483 119.101 118.700 -0.136 0.000 2.018 10 N HA -0.277 4.463 4.740 0.000 0.000 0.196 10 N C 2.167 177.640 175.510 -0.062 0.000 1.043 10 N CA 3.379 56.388 53.050 -0.069 0.000 0.856 10 N CB -1.355 37.106 38.487 -0.045 0.000 1.042 10 N HN 0.574 nan 8.380 nan 0.000 0.423 11 K N 0.951 121.287 120.400 -0.106 0.000 1.975 11 K HA -0.059 4.261 4.320 0.000 0.000 0.225 11 K C 2.781 179.380 176.600 -0.001 0.000 1.050 11 K CA 3.114 59.347 56.287 -0.089 0.000 0.992 11 K CB -1.842 30.546 32.500 -0.186 0.000 0.738 11 K HN 1.266 nan 8.250 nan 0.000 0.446 12 V N -0.902 119.028 119.914 0.027 0.000 2.363 12 V HA -0.348 3.772 4.120 0.000 0.000 0.254 12 V C 2.502 178.672 176.094 0.127 0.000 1.074 12 V CA 2.263 64.662 62.300 0.163 0.000 1.069 12 V CB -1.795 30.158 31.823 0.217 0.000 0.659 12 V HN 0.642 nan 8.190 nan 0.000 0.455 13 c N 0.575 119.206 118.600 0.052 0.000 2.440 13 c HA 0.050 4.620 4.570 0.000 0.000 0.278 13 c C 3.366 177.527 174.090 0.118 0.000 1.295 13 c CA 1.471 57.842 56.329 0.069 0.000 1.738 13 c CB -1.309 41.219 42.510 0.029 0.000 1.987 13 c HN 0.792 nan 8.230 nan 0.000 0.492 14 K N 0.764 121.217 120.400 0.087 0.000 2.025 14 K HA -0.157 4.163 4.320 0.000 0.000 0.207 14 K C 1.728 178.411 176.600 0.138 0.000 1.049 14 K CA 1.717 58.059 56.287 0.091 0.000 0.933 14 K CB -0.745 31.786 32.500 0.052 0.000 0.714 14 K HN 0.678 nan 8.250 nan 0.000 0.438 15 E N -1.157 119.138 120.200 0.158 0.000 2.072 15 E HA -0.074 4.276 4.350 0.000 0.000 0.191 15 E C 1.936 178.716 176.600 0.301 0.000 0.985 15 E CA 1.044 57.573 56.400 0.215 0.000 0.801 15 E CB -0.183 29.669 29.700 0.254 0.000 0.750 15 E HN 0.559 nan 8.360 nan 0.000 0.452 16 F N 0.887 120.877 119.950 0.067 0.000 2.202 16 F HA -0.212 4.315 4.527 0.000 0.000 0.301 16 F C 2.489 178.263 175.800 -0.044 0.000 1.082 16 F CA 1.591 59.476 58.000 -0.191 0.000 1.313 16 F CB -0.235 38.422 39.000 -0.572 0.000 1.024 16 F HN -0.110 nan 8.300 nan 0.000 0.495 17 S N -1.530 114.143 115.700 -0.045 0.000 2.425 17 S HA -0.160 4.310 4.470 0.000 0.000 0.225 17 S C 2.266 176.837 174.600 -0.047 0.000 1.024 17 S CA 0.769 58.906 58.200 -0.104 0.000 0.951 17 S CB -0.750 62.459 63.200 0.015 0.000 0.796 17 S HN 0.653 nan 8.310 nan 0.000 0.498 18 H N 1.016 120.063 119.070 -0.040 0.000 2.403 18 H HA 0.178 4.734 4.556 0.000 0.000 0.298 18 H C 1.841 177.160 175.328 -0.015 0.000 1.059 18 H CA 1.402 57.443 56.048 -0.013 0.000 1.363 18 H CB -0.209 29.567 29.762 0.023 0.000 1.410 18 H HN 0.389 nan 8.280 nan 0.000 0.528 19 L N -0.396 120.972 121.223 0.241 0.000 2.202 19 L HA 0.187 4.527 4.340 0.000 0.000 0.205 19 L C 0.890 177.775 176.870 0.025 0.000 1.083 19 L CA 0.551 55.503 54.840 0.187 0.000 0.790 19 L CB -0.037 42.170 42.059 0.247 0.000 0.942 19 L HN 0.470 nan 8.230 nan 0.000 0.452 20 G N 0.406 109.130 108.800 -0.126 0.000 2.788 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 20 G C 0.205 174.967 174.900 -0.231 0.000 1.147 20 G CA 0.017 44.969 45.100 -0.246 0.000 0.755 20 G HN 0.117 nan 8.290 nan 0.000 0.634 21 K N 0.373 120.543 120.400 -0.383 0.000 2.107 21 K HA -0.247 4.073 4.320 0.000 0.000 0.211 21 K C 2.141 178.857 176.600 0.194 0.000 1.049 21 K CA 2.562 58.840 56.287 -0.015 0.000 0.927 21 K CB -0.140 32.424 32.500 0.106 0.000 0.714 21 K HN 0.686 nan 8.250 nan 0.000 0.452 22 E N 0.309 120.573 120.200 0.107 0.000 2.012 22 E HA -0.219 4.131 4.350 0.000 0.000 0.197 22 E C 1.543 178.237 176.600 0.157 0.000 1.007 22 E CA 2.044 58.522 56.400 0.130 0.000 0.816 22 E CB -0.055 29.697 29.700 0.086 0.000 0.762 22 E HN 0.318 nan 8.360 nan 0.000 0.451 23 D N -0.349 120.132 120.400 0.134 0.000 2.218 23 D HA -0.147 4.494 4.640 0.000 0.000 0.204 23 D C 1.547 177.952 176.300 0.175 0.000 0.976 23 D CA 0.632 54.714 54.000 0.135 0.000 0.853 23 D CB -0.302 40.566 40.800 0.113 0.000 0.939 23 D HN 0.240 nan 8.370 nan 0.000 0.481 24 F N 1.101 121.111 119.950 0.101 0.000 2.186 24 F HA -0.156 4.371 4.527 0.000 0.000 0.299 24 F C 2.219 178.124 175.800 0.176 0.000 1.090 24 F CA 1.162 59.261 58.000 0.164 0.000 1.307 24 F CB -0.194 38.980 39.000 0.289 0.000 1.019 24 F HN -0.164 nan 8.300 nan 0.000 0.489 25 T N -0.626 114.133 114.554 0.341 0.000 2.777 25 T HA -0.145 4.205 4.350 0.000 0.000 0.266 25 T C 2.201 176.968 174.700 0.111 0.000 1.040 25 T CA 1.606 63.844 62.100 0.230 0.000 1.141 25 T CB -0.381 68.633 68.868 0.243 0.000 0.868 25 T HN 0.223 nan 8.240 nan 0.000 0.444 26 S N 1.452 117.221 115.700 0.116 0.000 2.348 26 S HA -0.065 4.405 4.470 0.000 0.000 0.221 26 S C 1.979 176.609 174.600 0.050 0.000 1.033 26 S CA 0.957 59.218 58.200 0.102 0.000 1.010 26 S CB -0.563 62.705 63.200 0.112 0.000 0.891 26 S HN 0.346 nan 8.310 nan 0.000 0.442 27 L N 1.734 122.956 121.223 -0.002 0.000 2.079 27 L HA -0.069 4.271 4.340 0.000 0.000 0.210 27 L C 2.107 178.906 176.870 -0.117 0.000 1.081 27 L CA 1.758 56.559 54.840 -0.065 0.000 0.752 27 L CB -0.945 41.050 42.059 -0.107 0.000 0.896 27 L HN 0.128 nan 8.230 nan 0.000 0.433 28 S N -0.604 115.003 115.700 -0.155 0.000 2.368 28 S HA -0.130 4.340 4.470 0.000 0.000 0.224 28 S C 1.797 176.483 174.600 0.143 0.000 1.029 28 S CA 1.420 59.578 58.200 -0.069 0.000 0.988 28 S CB -0.516 62.660 63.200 -0.040 0.000 0.838 28 S HN 0.493 nan 8.310 nan 0.000 0.462 29 L N 1.746 123.048 121.223 0.132 0.000 2.046 29 L HA -0.031 4.309 4.340 0.000 0.000 0.208 29 L C 2.137 179.111 176.870 0.174 0.000 1.077 29 L CA 1.630 56.584 54.840 0.190 0.000 0.747 29 L CB -0.718 41.450 42.059 0.182 0.000 0.896 29 L HN 0.129 nan 8.230 nan 0.000 0.432 30 V N -0.586 119.379 119.914 0.086 0.000 2.358 30 V HA -0.274 3.846 4.120 0.000 0.000 0.246 30 V C 2.510 178.592 176.094 -0.020 0.000 1.047 30 V CA 1.820 64.141 62.300 0.036 0.000 1.035 30 V CB -0.511 31.319 31.823 0.012 0.000 0.658 30 V HN 0.515 nan 8.190 nan 0.000 0.452 31 L N -1.087 120.079 121.223 -0.096 0.000 2.012 31 L HA -0.241 4.099 4.340 0.000 0.000 0.210 31 L C 2.436 179.141 176.870 -0.276 0.000 1.073 31 L CA 2.112 56.805 54.840 -0.245 0.000 0.748 31 L CB -0.265 41.544 42.059 -0.417 0.000 0.891 31 L HN 0.336 nan 8.230 nan 0.000 0.431 32 Y N -1.133 119.175 120.300 0.013 0.000 2.395 32 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 32 Y C 2.748 178.743 175.900 0.159 0.000 1.123 32 Y CA 1.027 59.186 58.100 0.099 0.000 1.227 32 Y CB -0.080 38.477 38.460 0.161 0.000 1.012 32 Y HN 0.172 nan 8.280 nan 0.000 0.552 33 S N -0.099 115.759 115.700 0.265 0.000 2.383 33 S HA -0.170 4.300 4.470 0.000 0.000 0.227 33 S C 1.999 176.614 174.600 0.024 0.000 1.026 33 S CA 1.053 59.389 58.200 0.227 0.000 0.981 33 S CB -0.206 63.101 63.200 0.178 0.000 0.818 33 S HN 0.389 nan 8.310 nan 0.000 0.472 34 R N 1.612 122.083 120.500 -0.049 0.000 2.075 34 R HA -0.014 4.326 4.340 0.000 0.000 0.232 34 R C 2.280 178.422 176.300 -0.263 0.000 1.126 34 R CA 1.468 57.493 56.100 -0.126 0.000 0.963 34 R CB -0.135 30.098 30.300 -0.111 0.000 0.858 34 R HN 0.250 nan 8.270 nan 0.000 0.435 35 K N -0.575 119.601 120.400 -0.372 0.000 2.228 35 K HA -0.051 4.269 4.320 0.000 0.000 0.202 35 K C -0.394 175.658 176.600 -0.914 0.000 1.051 35 K CA 0.727 56.542 56.287 -0.786 0.000 0.960 35 K CB 0.235 32.301 32.500 -0.725 0.000 0.743 35 K HN 0.091 nan 8.250 nan 0.000 0.458 36 F N 1.060 120.917 119.950 -0.155 0.000 2.371 36 F HA 0.302 4.829 4.527 0.000 0.000 0.343 36 F C -1.986 173.809 175.800 -0.009 0.000 1.150 36 F CA -2.400 55.539 58.000 -0.102 0.000 1.220 36 F CB 1.586 40.541 39.000 -0.075 0.000 1.475 36 F HN -0.024 nan 8.300 nan 0.000 0.521 37 P HA -0.149 nan 4.420 nan 0.000 0.218 37 P C 0.789 178.158 177.300 0.116 0.000 1.146 37 P CA 1.362 64.510 63.100 0.080 0.000 0.813 37 P CB 0.237 32.006 31.700 0.116 0.000 0.778 38 S N -1.447 114.359 115.700 0.176 0.000 2.575 38 S HA 0.316 4.786 4.470 0.000 0.000 0.237 38 S C 0.911 175.626 174.600 0.193 0.000 0.975 38 S CA -0.336 57.966 58.200 0.169 0.000 0.960 38 S CB 0.234 63.522 63.200 0.147 0.000 0.822 38 S HN 0.138 nan 8.310 nan 0.000 0.472 39 G N 2.270 111.223 108.800 0.255 0.000 2.356 39 G HA2 0.460 4.420 3.960 0.000 0.000 0.298 39 G HA3 0.460 4.420 3.960 0.000 0.000 0.298 39 G C 0.251 175.353 174.900 0.336 0.000 1.145 39 G CA -0.472 44.756 45.100 0.213 0.000 0.850 39 G HN 0.284 nan 8.290 nan 0.000 0.487 40 T N -0.238 114.417 114.554 0.167 0.000 2.726 40 T HA 0.142 4.492 4.350 0.000 0.000 0.294 40 T C 1.214 175.768 174.700 -0.243 0.000 1.013 40 T CA -0.304 61.857 62.100 0.101 0.000 0.996 40 T CB 0.644 69.502 68.868 -0.016 0.000 1.016 40 T HN 0.343 nan 8.240 nan 0.000 0.529 41 F N 0.937 120.235 119.950 -1.087 0.000 2.186 41 F HA 0.052 4.579 4.527 0.000 0.000 0.299 41 F C 2.326 177.711 175.800 -0.691 0.000 1.090 41 F CA 1.698 58.704 58.000 -1.657 0.000 1.307 41 F CB -0.654 37.339 39.000 -1.678 0.000 1.019 41 F HN 0.778 nan 8.300 nan 0.000 0.489 42 E N 0.293 120.171 120.200 -0.536 0.000 2.072 42 E HA -0.202 4.148 4.350 0.000 0.000 0.191 42 E C 2.158 178.565 176.600 -0.322 0.000 0.985 42 E CA 1.744 57.883 56.400 -0.436 0.000 0.801 42 E CB -0.386 29.177 29.700 -0.229 0.000 0.750 42 E HN 0.602 nan 8.360 nan 0.000 0.452 43 Q N -0.412 119.253 119.800 -0.225 0.000 2.050 43 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 43 Q C 2.314 178.204 176.000 -0.183 0.000 0.980 43 Q CA 1.765 57.484 55.803 -0.139 0.000 0.840 43 Q CB -0.058 28.620 28.738 -0.100 0.000 0.898 43 Q HN 0.210 nan 8.270 nan 0.000 0.424 44 V N 0.445 120.237 119.914 -0.203 0.000 2.358 44 V HA -0.248 3.873 4.120 0.000 0.000 0.246 44 V C 2.206 178.162 176.094 -0.230 0.000 1.047 44 V CA 1.848 64.059 62.300 -0.148 0.000 1.035 44 V CB -0.559 31.324 31.823 0.101 0.000 0.658 44 V HN 0.279 nan 8.190 nan 0.000 0.452 45 S N -0.569 114.915 115.700 -0.360 0.000 2.353 45 S HA -0.309 4.162 4.470 0.000 0.000 0.222 45 S C 2.048 176.493 174.600 -0.257 0.000 1.035 45 S CA 1.898 59.880 58.200 -0.363 0.000 1.025 45 S CB -0.393 62.434 63.200 -0.621 0.000 0.902 45 S HN 0.562 nan 8.310 nan 0.000 0.440 46 Q N 0.939 120.605 119.800 -0.223 0.000 2.096 46 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 46 Q C 2.045 177.929 176.000 -0.194 0.000 0.982 46 Q CA 1.249 56.992 55.803 -0.099 0.000 0.850 46 Q CB -0.612 28.148 28.738 0.037 0.000 0.901 46 Q HN 0.472 nan 8.270 nan 0.000 0.422 47 L N -0.868 120.087 121.223 -0.448 0.000 2.056 47 L HA -0.073 4.267 4.340 0.000 0.000 0.207 47 L C 1.996 178.462 176.870 -0.673 0.000 1.078 47 L CA 1.530 55.781 54.840 -0.982 0.000 0.749 47 L CB -0.760 40.686 42.059 -1.022 0.000 0.901 47 L HN 0.112 nan 8.230 nan 0.000 0.433 48 V N 0.059 119.714 119.914 -0.431 0.000 2.515 48 V HA -0.268 3.852 4.120 0.000 0.000 0.250 48 V C 2.691 178.710 176.094 -0.125 0.000 1.058 48 V CA 1.979 64.137 62.300 -0.237 0.000 1.064 48 V CB -0.730 31.050 31.823 -0.071 0.000 0.675 48 V HN 0.542 nan 8.190 nan 0.000 0.461 49 K N -0.103 120.217 120.400 -0.133 0.000 2.025 49 K HA -0.174 4.146 4.320 0.000 0.000 0.207 49 K C 2.165 178.727 176.600 -0.064 0.000 1.049 49 K CA 1.443 57.692 56.287 -0.063 0.000 0.933 49 K CB -0.051 32.414 32.500 -0.060 0.000 0.714 49 K HN 0.487 nan 8.250 nan 0.000 0.438 50 E N 0.407 120.535 120.200 -0.120 0.000 2.051 50 E HA -0.158 4.193 4.350 0.000 0.000 0.192 50 E C 2.150 178.684 176.600 -0.110 0.000 0.991 50 E CA 1.228 57.570 56.400 -0.097 0.000 0.799 50 E CB -0.184 29.455 29.700 -0.102 0.000 0.748 50 E HN 0.135 nan 8.360 nan 0.000 0.449 51 V N 1.513 121.333 119.914 -0.157 0.000 2.287 51 V HA -0.227 3.893 4.120 0.000 0.000 0.248 51 V C 2.581 178.708 176.094 0.056 0.000 1.053 51 V CA 1.399 63.664 62.300 -0.058 0.000 1.027 51 V CB -0.505 31.293 31.823 -0.042 0.000 0.646 51 V HN 0.067 nan 8.190 nan 0.000 0.447 52 V N 0.874 120.849 119.914 0.101 0.000 2.295 52 V HA -0.232 3.888 4.120 0.000 0.000 0.246 52 V C 2.722 178.777 176.094 -0.065 0.000 1.049 52 V CA 2.356 64.737 62.300 0.137 0.000 1.024 52 V CB -0.857 31.094 31.823 0.214 0.000 0.648 52 V HN 0.771 nan 8.190 nan 0.000 0.447 53 S N 0.002 115.675 115.700 -0.045 0.000 2.423 53 S HA -0.152 4.318 4.470 0.000 0.000 0.231 53 S C 1.996 176.532 174.600 -0.107 0.000 1.014 53 S CA 1.710 59.868 58.200 -0.070 0.000 0.965 53 S CB -0.567 62.611 63.200 -0.036 0.000 0.785 53 S HN 0.571 nan 8.310 nan 0.000 0.495 54 L N 0.940 122.100 121.223 -0.105 0.000 2.109 54 L HA -0.010 4.330 4.340 0.000 0.000 0.207 54 L C 2.318 179.100 176.870 -0.147 0.000 1.086 54 L CA 1.604 56.375 54.840 -0.116 0.000 0.760 54 L CB -0.713 41.272 42.059 -0.122 0.000 0.910 54 L HN 0.303 nan 8.230 nan 0.000 0.437 55 T N -0.734 113.691 114.554 -0.215 0.000 2.770 55 T HA -0.197 4.153 4.350 0.000 0.000 0.258 55 T C 1.630 175.994 174.700 -0.560 0.000 1.039 55 T CA 1.423 63.310 62.100 -0.354 0.000 1.143 55 T CB -0.085 68.450 68.868 -0.556 0.000 0.866 55 T HN 0.421 nan 8.240 nan 0.000 0.428 56 E N 1.275 121.042 120.200 -0.722 0.000 2.070 56 E HA -0.129 4.221 4.350 0.000 0.000 0.197 56 E C 1.577 178.040 176.600 -0.229 0.000 1.004 56 E CA 1.156 57.208 56.400 -0.581 0.000 0.805 56 E CB -0.144 29.366 29.700 -0.315 0.000 0.744 56 E HN 0.434 nan 8.360 nan 0.000 0.451 57 A N -0.699 122.024 122.820 -0.161 0.000 2.503 57 A HA 0.187 4.507 4.320 0.000 0.000 0.263 57 A C 0.948 178.496 177.584 -0.061 0.000 1.360 57 A CA -0.133 51.856 52.037 -0.080 0.000 0.969 57 A CB -0.268 18.697 19.000 -0.058 0.000 1.000 57 A HN 0.406 nan 8.150 nan 0.000 0.530 58 c N -3.499 115.058 118.600 -0.070 0.000 4.304 58 c HA 0.099 4.669 4.570 0.000 0.000 0.455 58 c C 1.756 175.841 174.090 -0.008 0.000 1.625 58 c CA 0.296 56.616 56.329 -0.015 0.000 2.132 58 c CB -0.520 42.009 42.510 0.031 0.000 3.225 58 c HN 0.712 nan 8.230 nan 0.000 0.669 59 c N 1.489 120.061 118.600 -0.047 0.000 2.926 59 c HA 0.513 5.083 4.570 0.000 0.000 0.272 59 c C 1.645 175.743 174.090 0.014 0.000 1.249 59 c CA -0.035 56.285 56.329 -0.015 0.000 1.691 59 c CB -1.631 40.864 42.510 -0.026 0.000 1.983 59 c HN 0.659 nan 8.230 nan 0.000 0.615 60 A N 1.028 123.851 122.820 0.005 0.000 2.327 60 A HA 0.376 4.696 4.320 0.000 0.000 0.255 60 A C -0.007 177.588 177.584 0.017 0.000 1.099 60 A CA 0.019 52.069 52.037 0.021 0.000 0.801 60 A CB 0.177 19.186 19.000 0.014 0.000 1.062 60 A HN 0.578 nan 8.150 nan 0.000 0.496 61 E N -1.011 119.200 120.200 0.019 0.000 2.331 61 E HA 0.420 4.770 4.350 0.000 0.000 0.272 61 E C 0.961 177.568 176.600 0.012 0.000 1.036 61 E CA 0.787 57.196 56.400 0.015 0.000 0.864 61 E CB 0.779 30.488 29.700 0.015 0.000 1.035 61 E HN 1.153 nan 8.360 nan 0.000 0.408 62 G N 2.060 110.867 108.800 0.011 0.000 2.279 62 G HA2 -0.307 3.653 3.960 0.000 0.000 0.223 62 G HA3 -0.307 3.653 3.960 0.000 0.000 0.223 62 G C 0.423 175.329 174.900 0.010 0.000 1.015 62 G CA -0.178 44.928 45.100 0.010 0.000 0.621 62 G HN 0.808 nan 8.290 nan 0.000 0.506 63 A N 1.075 123.901 122.820 0.010 0.000 2.546 63 A HA 0.489 4.809 4.320 0.000 0.000 0.243 63 A C 0.635 178.229 177.584 0.016 0.000 1.063 63 A CA 1.584 53.628 52.037 0.011 0.000 0.757 63 A CB -0.623 18.383 19.000 0.011 0.000 0.991 63 A HN 1.884 nan 8.150 nan 0.000 0.503 64 D N 3.630 124.040 120.400 0.017 0.000 2.424 64 D HA 0.387 5.027 4.640 0.000 0.000 0.244 64 D C -1.440 174.878 176.300 0.030 0.000 1.134 64 D CA -0.976 53.036 54.000 0.020 0.000 0.881 64 D CB -0.109 40.701 40.800 0.018 0.000 1.191 64 D HN 0.456 nan 8.370 nan 0.000 0.445 65 P HA -0.148 nan 4.420 nan 0.000 0.221 65 P C 0.757 178.089 177.300 0.054 0.000 1.141 65 P CA 0.954 64.077 63.100 0.038 0.000 0.794 65 P CB 0.337 32.054 31.700 0.029 0.000 0.764 66 D N -1.258 119.171 120.400 0.047 0.000 2.084 66 D HA -0.162 4.478 4.640 0.000 0.000 0.196 66 D C 1.986 178.327 176.300 0.070 0.000 0.985 66 D CA 0.747 54.778 54.000 0.053 0.000 0.826 66 D CB -1.200 39.620 40.800 0.034 0.000 0.978 66 D HN 0.122 nan 8.370 nan 0.000 0.456 67 c N 0.928 119.560 118.600 0.054 0.000 2.155 67 c HA -0.370 4.200 4.570 0.000 0.000 0.231 67 c C 2.398 176.526 174.090 0.062 0.000 1.045 67 c CA 1.899 58.257 56.329 0.048 0.000 1.822 67 c CB -1.650 40.890 42.510 0.049 0.000 1.598 67 c HN 0.462 nan 8.230 nan 0.000 0.366 68 Y N 1.751 122.049 120.300 -0.003 0.000 1.940 68 Y HA -0.265 4.285 4.550 0.000 0.000 0.250 68 Y C 2.189 178.098 175.900 0.016 0.000 1.132 68 Y CA 2.816 60.918 58.100 0.003 0.000 1.079 68 Y CB -0.991 37.474 38.460 0.008 0.000 0.940 68 Y HN 0.584 nan 8.280 nan 0.000 0.490 69 D N -1.066 119.510 120.400 0.293 0.000 2.239 69 D HA -0.199 4.441 4.640 0.000 0.000 0.202 69 D C 2.024 178.346 176.300 0.036 0.000 0.993 69 D CA 2.030 56.132 54.000 0.170 0.000 0.874 69 D CB -0.380 40.527 40.800 0.178 0.000 0.922 69 D HN 0.414 nan 8.370 nan 0.000 0.464 70 T N -0.600 113.967 114.554 0.021 0.000 2.770 70 T HA -0.039 4.311 4.350 0.000 0.000 0.258 70 T C 1.907 176.584 174.700 -0.038 0.000 1.039 70 T CA 0.746 62.845 62.100 -0.001 0.000 1.143 70 T CB 0.000 68.874 68.868 0.009 0.000 0.866 70 T HN -0.065 nan 8.240 nan 0.000 0.428 71 R N 1.056 121.513 120.500 -0.072 0.000 2.092 71 R HA -0.007 4.333 4.340 0.000 0.000 0.231 71 R C 2.453 178.671 176.300 -0.136 0.000 1.119 71 R CA 1.627 57.669 56.100 -0.097 0.000 0.970 71 R CB -1.043 29.187 30.300 -0.117 0.000 0.864 71 R HN 0.266 nan 8.270 nan 0.000 0.440 72 T N -0.604 113.809 114.554 -0.235 0.000 2.746 72 T HA -0.143 4.207 4.350 0.000 0.000 0.267 72 T C 1.850 176.497 174.700 -0.088 0.000 1.039 72 T CA 1.635 63.591 62.100 -0.241 0.000 1.142 72 T CB -0.443 68.196 68.868 -0.382 0.000 0.866 72 T HN 0.270 nan 8.240 nan 0.000 0.444 73 S N 0.937 116.605 115.700 -0.052 0.000 2.353 73 S HA -0.112 4.358 4.470 0.000 0.000 0.222 73 S C 2.433 177.032 174.600 -0.002 0.000 1.035 73 S CA 1.364 59.559 58.200 -0.008 0.000 1.025 73 S CB -0.618 62.584 63.200 0.003 0.000 0.902 73 S HN 0.537 nan 8.310 nan 0.000 0.440 74 A N 0.807 123.621 122.820 -0.012 0.000 2.024 74 A HA -0.045 4.275 4.320 0.000 0.000 0.220 74 A C 2.067 179.660 177.584 0.016 0.000 1.164 74 A CA 1.511 53.545 52.037 -0.005 0.000 0.643 74 A CB -0.669 18.323 19.000 -0.013 0.000 0.806 74 A HN 0.533 nan 8.150 nan 0.000 0.451 75 L N -0.480 120.758 121.223 0.026 0.000 1.988 75 L HA -0.090 4.250 4.340 0.000 0.000 0.207 75 L C 2.689 179.630 176.870 0.117 0.000 1.071 75 L CA 2.470 57.369 54.840 0.098 0.000 0.744 75 L CB -0.888 41.189 42.059 0.031 0.000 0.893 75 L HN 0.346 nan 8.230 nan 0.000 0.433 76 S N -0.849 114.893 115.700 0.070 0.000 2.392 76 S HA -0.252 4.218 4.470 0.000 0.000 0.232 76 S C 2.060 176.694 174.600 0.056 0.000 1.041 76 S CA 1.469 59.714 58.200 0.075 0.000 1.026 76 S CB -0.466 62.771 63.200 0.060 0.000 0.845 76 S HN 0.608 nan 8.310 nan 0.000 0.465 77 A N 0.765 123.604 122.820 0.031 0.000 2.014 77 A HA 0.147 4.467 4.320 0.000 0.000 0.218 77 A C 2.201 179.770 177.584 -0.025 0.000 1.163 77 A CA 1.788 53.828 52.037 0.005 0.000 0.652 77 A CB -1.061 17.937 19.000 -0.004 0.000 0.808 77 A HN 0.683 nan 8.150 nan 0.000 0.449 78 K N -0.311 120.073 120.400 -0.028 0.000 2.148 78 K HA -0.024 4.296 4.320 0.000 0.000 0.204 78 K C 2.033 178.517 176.600 -0.192 0.000 1.050 78 K CA 1.814 58.018 56.287 -0.138 0.000 0.942 78 K CB -1.118 nan 32.500 nan 0.000 0.724 78 K HN 0.473 nan 8.250 nan 0.000 0.446 79 S N -0.049 115.629 115.700 -0.036 0.000 2.474 79 S HA -0.072 4.398 4.470 0.000 0.000 0.235 79 S C 2.002 176.583 174.600 -0.032 0.000 0.997 79 S CA 1.032 59.230 58.200 -0.003 0.000 0.949 79 S CB -0.519 62.748 63.200 0.111 0.000 0.766 79 S HN 0.724 nan 8.310 nan 0.000 0.517 80 c N 1.349 119.931 118.600 -0.031 0.000 2.533 80 c HA 0.184 4.754 4.570 0.000 0.000 0.272 80 c C 1.255 175.316 174.090 -0.048 0.000 1.371 80 c CA -0.848 55.467 56.329 -0.024 0.000 1.758 80 c CB -1.075 41.430 42.510 -0.007 0.000 1.972 80 c HN 0.604 nan 8.230 nan 0.000 0.522 81 E N 1.340 121.491 120.200 -0.083 0.000 2.568 81 E HA -0.114 4.236 4.350 0.000 0.000 0.262 81 E C 1.031 177.584 176.600 -0.079 0.000 0.961 81 E CA 0.146 56.492 56.400 -0.090 0.000 0.945 81 E CB 0.498 30.118 29.700 -0.133 0.000 0.924 81 E HN 0.307 nan 8.360 nan 0.000 0.467 82 S N 3.480 119.144 115.700 -0.060 0.000 2.528 82 S HA -0.132 4.338 4.470 0.000 0.000 0.244 82 S C 0.652 175.216 174.600 -0.060 0.000 0.982 82 S CA 0.803 58.974 58.200 -0.048 0.000 0.953 82 S CB -0.080 63.097 63.200 -0.037 0.000 0.754 82 S HN 0.536 nan 8.310 nan 0.000 0.529 83 N N 1.138 119.787 118.700 -0.084 0.000 2.664 83 N HA 0.104 4.844 4.740 0.000 0.000 0.287 83 N C -1.189 174.230 175.510 -0.151 0.000 1.869 83 N CA -0.030 52.962 53.050 -0.097 0.000 0.832 83 N CB 1.079 39.516 38.487 -0.084 0.000 1.293 83 N HN 0.315 nan 8.380 nan 0.000 0.498 84 S N 0.207 115.802 115.700 -0.176 0.000 2.528 84 S HA 0.376 4.846 4.470 0.000 0.000 0.277 84 S C -1.758 172.664 174.600 -0.296 0.000 1.297 84 S CA -0.708 57.312 58.200 -0.300 0.000 1.052 84 S CB 1.597 64.631 63.200 -0.276 0.000 0.917 84 S HN 0.130 nan 8.310 nan 0.000 0.492 85 P HA 0.185 nan 4.420 nan 0.000 0.242 85 P C -0.507 176.791 177.300 -0.004 0.000 1.197 85 P CA 0.367 63.330 63.100 -0.229 0.000 0.765 85 P CB -0.072 31.487 31.700 -0.235 0.000 0.936 86 F N -0.046 119.783 119.950 -0.201 0.000 2.403 86 F HA 0.414 4.941 4.527 0.000 0.000 0.326 86 F C -1.851 173.736 175.800 -0.355 0.000 1.081 86 F CA -3.442 54.384 58.000 -0.291 0.000 1.041 86 F CB 0.597 39.419 39.000 -0.298 0.000 1.234 86 F HN -0.414 nan 8.300 nan 0.000 0.503 87 P HA 0.116 nan 4.420 nan 0.000 0.271 87 P C -1.170 175.773 177.300 -0.595 0.000 1.218 87 P CA -0.066 62.684 63.100 -0.583 0.000 0.780 87 P CB 0.995 32.027 31.700 -1.113 0.000 0.901 88 V N 3.570 123.337 119.914 -0.245 0.000 2.531 88 V HA 0.228 4.348 4.120 0.000 0.000 0.301 88 V C 0.107 176.292 176.094 0.151 0.000 1.034 88 V CA -0.688 61.590 62.300 -0.036 0.000 0.865 88 V CB 1.158 32.989 31.823 0.013 0.000 0.995 88 V HN 0.591 nan 8.190 nan 0.000 0.424 89 H N 4.114 123.377 119.070 0.322 0.000 2.615 89 H HA 0.294 4.850 4.556 0.000 0.000 0.363 89 H C -2.334 173.096 175.328 0.170 0.000 1.148 89 H CA -1.719 54.498 56.048 0.283 0.000 1.401 89 H CB 1.436 31.350 29.762 0.253 0.000 1.461 89 H HN 0.368 nan 8.280 nan 0.000 0.588 90 P HA 0.086 nan 4.420 nan 0.000 0.271 90 P C 0.770 178.156 177.300 0.142 0.000 1.220 90 P CA 0.920 64.122 63.100 0.169 0.000 0.768 90 P CB 0.666 32.447 31.700 0.135 0.000 0.848 91 G N 2.013 110.878 108.800 0.109 0.000 2.217 91 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 91 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 91 G C 1.227 176.183 174.900 0.093 0.000 0.990 91 G CA 0.660 45.812 45.100 0.086 0.000 0.627 91 G HN 0.578 nan 8.290 nan 0.000 0.522 92 T N -0.577 114.054 114.554 0.128 0.000 2.580 92 T HA 0.076 4.426 4.350 0.000 0.000 0.265 92 T C 2.582 177.331 174.700 0.081 0.000 1.063 92 T CA 3.045 65.220 62.100 0.126 0.000 1.170 92 T CB -0.930 68.031 68.868 0.155 0.000 0.863 92 T HN 1.554 nan 8.240 nan 0.000 0.418 93 A N 2.085 124.945 122.820 0.066 0.000 1.948 93 A HA 0.010 4.330 4.320 0.000 0.000 0.220 93 A C 2.605 180.212 177.584 0.038 0.000 1.177 93 A CA 2.642 54.704 52.037 0.042 0.000 0.636 93 A CB -1.643 17.375 19.000 0.031 0.000 0.815 93 A HN 0.905 nan 8.150 nan 0.000 0.449 94 E N -0.968 119.258 120.200 0.044 0.000 2.333 94 E HA -0.090 4.260 4.350 0.000 0.000 0.198 94 E C 1.436 178.057 176.600 0.035 0.000 1.007 94 E CA 1.370 57.792 56.400 0.036 0.000 0.845 94 E CB -1.492 28.232 29.700 0.039 0.000 0.766 94 E HN 1.354 nan 8.360 nan 0.000 0.507 95 c N -2.934 115.691 118.600 0.042 0.000 3.025 95 c HA 0.700 5.270 4.570 0.000 0.000 0.240 95 c C 1.672 175.786 174.090 0.041 0.000 2.061 95 c CA -0.481 55.871 56.329 0.040 0.000 1.571 95 c CB -1.123 41.413 42.510 0.044 0.000 3.075 95 c HN 0.478 nan 8.230 nan 0.000 0.479 96 c N 1.293 119.914 118.600 0.035 0.000 2.535 96 c HA 0.267 4.837 4.570 0.000 0.000 0.310 96 c C 1.884 175.987 174.090 0.023 0.000 1.344 96 c CA 1.524 57.872 56.329 0.031 0.000 1.831 96 c CB -0.336 42.189 42.510 0.026 0.000 2.284 96 c HN 0.890 nan 8.230 nan 0.000 0.523 106 c N -0.163 118.471 118.600 0.056 0.000 2.450 106 c HA 0.116 4.686 4.570 0.000 0.000 0.279 106 c C 2.242 176.375 174.090 0.071 0.000 1.335 106 c CA 1.479 57.840 56.329 0.054 0.000 1.749 106 c CB -0.877 41.662 42.510 0.049 0.000 1.963 106 c HN 0.745 nan 8.230 nan 0.000 0.501 107 M N 1.068 120.724 119.600 0.093 0.000 2.814 107 M HA 0.103 4.583 4.480 0.000 0.000 0.203 107 M C 1.128 177.519 176.300 0.151 0.000 1.193 107 M CA 0.735 56.118 55.300 0.137 0.000 1.040 107 M CB -0.224 32.463 32.600 0.145 0.000 1.796 107 M HN 0.628 nan 8.290 nan 0.000 0.454 108 A N -0.872 122.010 122.820 0.103 0.000 2.295 108 A HA 0.548 4.868 4.320 0.000 0.000 0.193 108 A C 1.650 179.260 177.584 0.043 0.000 1.512 108 A CA 0.269 52.362 52.037 0.092 0.000 1.103 108 A CB 0.171 19.226 19.000 0.092 0.000 1.331 108 A HN 0.417 nan 8.150 nan 0.000 0.501 109 A N -0.086 122.751 122.820 0.028 0.000 2.345 109 A HA 0.584 4.904 4.320 0.000 0.000 0.225 109 A C 0.538 178.101 177.584 -0.035 0.000 1.243 109 A CA -0.076 51.962 52.037 0.001 0.000 0.875 109 A CB -0.301 18.706 19.000 0.012 0.000 0.929 109 A HN 0.373 nan 8.150 nan 0.000 0.502 110 L N 0.322 121.504 121.223 -0.068 0.000 2.395 110 L HA 0.503 4.843 4.340 0.000 0.000 0.269 110 L C 0.749 177.424 176.870 -0.324 0.000 1.133 110 L CA -0.399 54.352 54.840 -0.149 0.000 0.812 110 L CB 1.135 43.133 42.059 -0.102 0.000 1.125 110 L HN 0.305 nan 8.230 nan 0.000 0.452 111 K N 1.551 121.808 120.400 -0.238 0.000 2.303 111 K HA 0.610 4.930 4.320 0.000 0.000 0.233 111 K C -0.782 175.767 176.600 -0.085 0.000 1.046 111 K CA -0.626 55.550 56.287 -0.185 0.000 0.895 111 K CB 1.290 33.725 32.500 -0.109 0.000 1.220 111 K HN 0.860 nan 8.250 nan 0.000 0.470 112 H N -0.125 118.893 119.070 -0.086 0.000 2.667 112 H HA 0.394 4.950 4.556 0.000 0.000 0.353 112 H C -0.954 174.386 175.328 0.021 0.000 1.072 112 H CA -0.645 55.433 56.048 0.049 0.000 1.214 112 H CB 0.833 30.671 29.762 0.127 0.000 1.600 112 H HN 0.690 nan 8.280 nan 0.000 0.527 113 Q N 2.417 122.215 119.800 -0.003 0.000 2.535 113 Q HA 0.258 4.598 4.340 0.000 0.000 0.228 113 Q C -2.199 173.769 176.000 -0.053 0.000 1.062 113 Q CA -1.485 54.281 55.803 -0.061 0.000 0.967 113 Q CB 0.256 28.999 28.738 0.008 0.000 1.273 113 Q HN 0.477 nan 8.270 nan 0.000 0.554 114 P HA 0.034 nan 4.420 nan 0.000 0.278 114 P C -1.256 176.041 177.300 -0.005 0.000 1.258 114 P CA -0.453 62.625 63.100 -0.038 0.000 0.811 114 P CB 0.547 32.211 31.700 -0.060 0.000 1.063 115 Q N 0.878 120.665 119.800 -0.021 0.000 2.406 115 Q HA 0.090 4.431 4.340 0.000 0.000 0.242 115 Q C 0.227 176.182 176.000 -0.076 0.000 1.036 115 Q CA 0.563 56.347 55.803 -0.031 0.000 0.904 115 Q CB -0.102 28.582 28.738 -0.091 0.000 1.244 115 Q HN 0.335 nan 8.270 nan 0.000 0.478 116 E N 2.847 123.006 120.200 -0.067 0.000 2.481 116 E HA 0.014 4.364 4.350 0.000 0.000 0.195 116 E C -0.599 175.696 176.600 -0.509 0.000 1.047 116 E CA 0.256 56.502 56.400 -0.257 0.000 0.867 116 E CB 0.288 29.820 29.700 -0.279 0.000 0.858 116 E HN 0.478 nan 8.360 nan 0.000 0.513 117 F N 1.115 120.982 119.950 -0.137 0.000 2.471 117 F HA 0.293 4.820 4.527 0.000 0.000 0.318 117 F C -2.363 173.344 175.800 -0.156 0.000 1.308 117 F CA -2.634 55.271 58.000 -0.157 0.000 1.162 117 F CB 0.880 39.774 39.000 -0.177 0.000 1.383 117 F HN -0.231 nan 8.300 nan 0.000 0.552 118 P HA 0.041 nan 4.420 nan 0.000 0.264 118 P C 0.772 178.024 177.300 -0.080 0.000 1.193 118 P CA 0.367 63.360 63.100 -0.179 0.000 0.763 118 P CB 0.728 32.286 31.700 -0.237 0.000 0.810 119 T N -0.950 113.549 114.554 -0.092 0.000 3.132 119 T HA 0.112 4.462 4.350 0.000 0.000 0.274 119 T C 0.107 174.801 174.700 -0.010 0.000 1.011 119 T CA -0.288 61.792 62.100 -0.033 0.000 0.899 119 T CB -0.750 68.104 68.868 -0.023 0.000 1.089 119 T HN 0.257 nan 8.240 nan 0.000 0.543 120 Y N 2.049 122.263 120.300 -0.144 0.000 2.377 120 Y HA 0.540 5.090 4.550 0.000 0.000 0.330 120 Y C -1.029 174.899 175.900 0.047 0.000 1.108 120 Y CA -0.767 57.299 58.100 -0.057 0.000 1.308 120 Y CB 0.756 39.159 38.460 -0.095 0.000 1.216 120 Y HN 0.027 nan 8.280 nan 0.000 0.518 121 V N 7.193 126.703 119.914 -0.673 0.000 2.524 121 V HA 0.147 4.267 4.120 0.000 0.000 0.297 121 V C -0.544 175.149 176.094 -0.670 0.000 1.035 121 V CA -1.197 60.795 62.300 -0.513 0.000 0.867 121 V CB 1.566 33.266 31.823 -0.205 0.000 1.004 121 V HN 0.817 nan 8.190 nan 0.000 0.426 122 E N 6.540 126.427 120.200 -0.522 0.000 2.376 122 E HA 0.264 4.614 4.350 0.000 0.000 0.266 122 E C -2.235 174.311 176.600 -0.092 0.000 1.009 122 E CA -0.879 55.404 56.400 -0.195 0.000 0.902 122 E CB 1.013 30.778 29.700 0.108 0.000 0.972 122 E HN 0.456 nan 8.360 nan 0.000 0.439 123 P HA 0.110 nan 4.420 nan 0.000 0.289 123 P C -0.840 176.426 177.300 -0.056 0.000 1.299 123 P CA -0.565 62.519 63.100 -0.026 0.000 0.766 123 P CB 0.476 32.192 31.700 0.026 0.000 1.226 124 T N -3.174 111.340 114.554 -0.068 0.000 2.868 124 T HA 0.153 4.503 4.350 0.000 0.000 0.292 124 T C 1.064 175.653 174.700 -0.185 0.000 1.028 124 T CA -0.291 61.739 62.100 -0.115 0.000 1.059 124 T CB -0.171 68.652 68.868 -0.076 0.000 0.991 124 T HN 0.258 nan 8.240 nan 0.000 0.531 125 N N 1.075 119.588 118.700 -0.311 0.000 2.069 125 N HA -0.208 4.532 4.740 0.000 0.000 0.196 125 N C 1.346 176.763 175.510 -0.155 0.000 1.024 125 N CA 1.731 54.507 53.050 -0.456 0.000 0.869 125 N CB -0.211 38.027 38.487 -0.415 0.000 1.035 125 N HN 0.659 nan 8.380 nan 0.000 0.434 126 D N 0.833 121.188 120.400 -0.075 0.000 2.123 126 D HA -0.148 4.492 4.640 0.000 0.000 0.196 126 D C 1.714 178.010 176.300 -0.006 0.000 0.992 126 D CA 1.161 55.152 54.000 -0.016 0.000 0.833 126 D CB -0.219 40.576 40.800 -0.009 0.000 0.954 126 D HN 0.428 nan 8.370 nan 0.000 0.455 127 E N 0.349 120.540 120.200 -0.015 0.000 2.077 127 E HA -0.113 4.237 4.350 0.000 0.000 0.193 127 E C 2.430 179.053 176.600 0.038 0.000 0.989 127 E CA 0.414 56.825 56.400 0.018 0.000 0.800 127 E CB 0.010 29.722 29.700 0.019 0.000 0.746 127 E HN 0.311 nan 8.360 nan 0.000 0.452 128 I N 0.735 121.308 120.570 0.006 0.000 2.127 128 I HA -0.336 3.834 4.170 0.000 0.000 0.241 128 I C 2.415 178.490 176.117 -0.071 0.000 1.075 128 I CA 0.910 62.212 61.300 0.004 0.000 1.334 128 I CB -0.356 37.616 38.000 -0.047 0.000 1.040 128 I HN 0.256 nan 8.210 nan 0.000 0.405 129 c N 0.461 119.057 118.600 -0.007 0.000 2.432 129 c HA -0.078 4.492 4.570 0.000 0.000 0.280 129 c C 2.665 176.790 174.090 0.059 0.000 1.353 129 c CA 0.311 56.664 56.329 0.041 0.000 1.766 129 c CB -1.013 41.546 42.510 0.081 0.000 1.924 129 c HN 0.476 nan 8.230 nan 0.000 0.509 130 E N 1.421 121.645 120.200 0.040 0.000 2.023 130 E HA -0.172 4.178 4.350 0.000 0.000 0.196 130 E C 2.474 179.102 176.600 0.048 0.000 1.003 130 E CA 1.775 58.201 56.400 0.043 0.000 0.809 130 E CB -0.771 28.954 29.700 0.042 0.000 0.755 130 E HN 0.633 nan 8.360 nan 0.000 0.449 131 A N 0.898 123.759 122.820 0.068 0.000 1.902 131 A HA -0.184 4.136 4.320 0.000 0.000 0.217 131 A C 2.112 179.736 177.584 0.066 0.000 1.181 131 A CA 1.419 53.526 52.037 0.117 0.000 0.623 131 A CB -0.884 18.275 19.000 0.266 0.000 0.818 131 A HN 0.289 nan 8.150 nan 0.000 0.443 132 F N 0.674 120.461 119.950 -0.273 0.000 2.216 132 F HA -0.150 4.377 4.527 0.000 0.000 0.300 132 F C 2.336 178.073 175.800 -0.105 0.000 1.085 132 F CA 1.733 59.530 58.000 -0.339 0.000 1.326 132 F CB -0.080 38.590 39.000 -0.549 0.000 1.027 132 F HN 0.130 nan 8.300 nan 0.000 0.497 133 R N 0.182 120.617 120.500 -0.108 0.000 2.100 133 R HA -0.031 4.309 4.340 0.000 0.000 0.220 133 R C 2.558 178.781 176.300 -0.128 0.000 1.091 133 R CA 1.237 57.251 56.100 -0.143 0.000 0.986 133 R CB -0.661 29.634 30.300 -0.009 0.000 0.888 133 R HN 0.265 nan 8.270 nan 0.000 0.444 134 K N 1.150 121.514 120.400 -0.059 0.000 2.063 134 K HA -0.138 4.183 4.320 0.000 0.000 0.208 134 K C 0.761 177.336 176.600 -0.042 0.000 1.048 134 K CA 1.913 58.183 56.287 -0.028 0.000 0.928 134 K CB -0.222 32.288 32.500 0.015 0.000 0.713 134 K HN 0.156 nan 8.250 nan 0.000 0.442 135 D N -1.922 118.446 120.400 -0.054 0.000 2.445 135 D HA 0.273 4.914 4.640 0.000 0.000 0.236 135 D C -2.579 173.682 176.300 -0.065 0.000 1.315 135 D CA -1.799 52.177 54.000 -0.040 0.000 0.924 135 D CB 1.533 42.355 40.800 0.037 0.000 1.447 135 D HN -0.096 nan 8.370 nan 0.000 0.532 136 P HA -0.185 nan 4.420 nan 0.000 0.215 136 P C 1.280 178.587 177.300 0.012 0.000 1.157 136 P CA 1.276 64.102 63.100 -0.457 0.000 0.874 136 P CB 0.532 31.836 31.700 -0.661 0.000 0.790 137 K N 0.025 120.451 120.400 0.043 0.000 2.062 137 K HA -0.165 4.155 4.320 0.000 0.000 0.205 137 K C 2.108 178.822 176.600 0.190 0.000 1.051 137 K CA 1.521 57.887 56.287 0.132 0.000 0.941 137 K CB -0.854 31.703 32.500 0.095 0.000 0.719 137 K HN -0.101 nan 8.250 nan 0.000 0.440 138 E N -0.609 119.694 120.200 0.171 0.000 2.077 138 E HA -0.226 4.124 4.350 0.000 0.000 0.193 138 E C 1.942 178.679 176.600 0.228 0.000 0.989 138 E CA 1.471 57.995 56.400 0.208 0.000 0.800 138 E CB -0.629 29.172 29.700 0.168 0.000 0.746 138 E HN 0.419 nan 8.360 nan 0.000 0.452 139 Y N 0.527 120.917 120.300 0.150 0.000 2.081 139 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 139 Y C 2.179 178.254 175.900 0.292 0.000 1.163 139 Y CA 2.393 60.622 58.100 0.215 0.000 1.135 139 Y CB -0.891 37.735 38.460 0.278 0.000 0.970 139 Y HN 0.140 nan 8.280 nan 0.000 0.498 140 A N 0.650 123.688 122.820 0.363 0.000 1.865 140 A HA -0.250 4.070 4.320 0.000 0.000 0.217 140 A C 2.115 179.853 177.584 0.257 0.000 1.191 140 A CA 2.030 54.263 52.037 0.327 0.000 0.623 140 A CB -0.920 18.292 19.000 0.353 0.000 0.826 140 A HN 0.628 nan 8.150 nan 0.000 0.444 141 N N -0.354 118.504 118.700 0.262 0.000 2.084 141 N HA -0.173 4.567 4.740 0.000 0.000 0.190 141 N C 1.899 177.594 175.510 0.308 0.000 1.030 141 N CA 1.431 54.680 53.050 0.332 0.000 0.849 141 N CB -0.508 38.230 38.487 0.419 0.000 1.012 141 N HN 0.552 nan 8.380 nan 0.000 0.423 142 Q N 0.329 120.149 119.800 0.033 0.000 2.096 142 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 142 Q C 1.907 177.901 176.000 -0.010 0.000 0.982 142 Q CA 1.139 56.727 55.803 -0.359 0.000 0.850 142 Q CB -0.408 28.098 28.738 -0.386 0.000 0.901 142 Q HN 0.382 nan 8.270 nan 0.000 0.422 143 F N 0.376 120.235 119.950 -0.151 0.000 2.163 143 F HA -0.085 4.442 4.527 0.000 0.000 0.297 143 F C 2.174 177.974 175.800 -0.001 0.000 1.094 143 F CA 1.222 59.145 58.000 -0.128 0.000 1.290 143 F CB -0.255 38.573 39.000 -0.287 0.000 1.017 143 F HN 0.017 nan 8.300 nan 0.000 0.483 144 M N -1.328 118.204 119.600 -0.113 0.000 2.117 144 M HA -0.201 4.279 4.480 0.000 0.000 0.262 144 M C 2.106 178.370 176.300 -0.061 0.000 1.065 144 M CA 2.111 57.324 55.300 -0.144 0.000 1.114 144 M CB -0.848 31.807 32.600 0.092 0.000 1.361 144 M HN 0.514 nan 8.290 nan 0.000 0.408 145 W N 1.422 122.698 121.300 -0.040 0.000 2.379 145 W HA -0.158 4.502 4.660 0.000 0.000 0.307 145 W C 2.197 178.683 176.519 -0.055 0.000 1.200 145 W CA 1.747 59.117 57.345 0.041 0.000 1.297 145 W CB -0.344 29.280 29.460 0.274 0.000 1.140 145 W HN 0.211 nan 8.180 nan 0.000 0.507 146 E N -1.105 118.857 120.200 -0.396 0.000 2.051 146 E HA -0.319 4.031 4.350 0.000 0.000 0.192 146 E C 2.181 178.407 176.600 -0.624 0.000 0.991 146 E CA 1.599 57.541 56.400 -0.763 0.000 0.799 146 E CB -0.756 28.814 29.700 -0.218 0.000 0.748 146 E HN 0.415 nan 8.360 nan 0.000 0.449 147 Y N 0.943 120.817 120.300 -0.709 0.000 2.200 147 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 147 Y C 2.493 178.117 175.900 -0.459 0.000 1.137 147 Y CA 1.921 59.587 58.100 -0.725 0.000 1.163 147 Y CB -0.108 37.694 38.460 -1.097 0.000 0.988 147 Y HN 0.022 nan 8.280 nan 0.000 0.518 148 S N -1.090 114.424 115.700 -0.311 0.000 2.402 148 S HA -0.168 4.302 4.470 0.000 0.000 0.229 148 S C 1.995 176.411 174.600 -0.307 0.000 1.021 148 S CA 1.605 59.670 58.200 -0.224 0.000 0.974 148 S CB -0.693 62.436 63.200 -0.117 0.000 0.800 148 S HN 0.735 nan 8.310 nan 0.000 0.484 149 T N 0.480 114.752 114.554 -0.470 0.000 2.985 149 T HA 0.095 4.445 4.350 0.000 0.000 0.266 149 T C 1.505 175.948 174.700 -0.428 0.000 1.076 149 T CA 0.671 62.517 62.100 -0.424 0.000 1.135 149 T CB -0.232 68.289 68.868 -0.578 0.000 0.890 149 T HN 0.237 nan 8.240 nan 0.000 0.480 150 N N 0.606 118.937 118.700 -0.615 0.000 2.250 150 N HA 0.024 4.764 4.740 0.000 0.000 0.181 150 N C 0.076 175.065 175.510 -0.869 0.000 1.017 150 N CA 0.947 53.520 53.050 -0.795 0.000 0.866 150 N CB 0.063 37.875 38.487 -1.125 0.000 0.985 150 N HN 0.552 nan 8.380 nan 0.000 0.429 151 Y N -0.556 119.475 120.300 -0.448 0.000 2.736 151 Y HA 0.337 4.887 4.550 0.000 0.000 0.293 151 Y C 1.725 177.476 175.900 -0.248 0.000 1.062 151 Y CA -0.694 57.176 58.100 -0.384 0.000 1.247 151 Y CB 0.520 38.623 38.460 -0.595 0.000 1.200 151 Y HN -0.057 nan 8.280 nan 0.000 0.552 152 G N -0.141 108.598 108.800 -0.101 0.000 2.586 152 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 152 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 152 G C 1.414 176.326 174.900 0.020 0.000 1.128 152 G CA 0.552 45.625 45.100 -0.045 0.000 0.774 152 G HN 0.259 nan 8.290 nan 0.000 0.543 153 Q N -0.057 119.754 119.800 0.018 0.000 2.403 153 Q HA 0.324 4.664 4.340 0.000 0.000 0.203 153 Q C 1.201 177.207 176.000 0.010 0.000 0.932 153 Q CA 0.125 55.944 55.803 0.027 0.000 0.945 153 Q CB 0.457 29.206 28.738 0.019 0.000 1.045 153 Q HN 0.455 nan 8.270 nan 0.000 0.511 154 A N 2.007 124.825 122.820 -0.003 0.000 2.271 154 A HA 0.508 4.828 4.320 0.000 0.000 0.288 154 A C -2.287 175.287 177.584 -0.016 0.000 1.094 154 A CA -1.389 50.635 52.037 -0.021 0.000 0.828 154 A CB -0.055 18.921 19.000 -0.040 0.000 1.091 154 A HN -0.064 nan 8.150 nan 0.000 0.493 155 P HA 0.037 nan 4.420 nan 0.000 0.265 155 P C 0.986 178.279 177.300 -0.012 0.000 1.193 155 P CA -0.261 62.828 63.100 -0.019 0.000 0.765 155 P CB 0.426 32.111 31.700 -0.024 0.000 0.823 156 L N 4.071 125.282 121.223 -0.020 0.000 2.051 156 L HA -0.233 4.107 4.340 0.000 0.000 0.214 156 L C 2.216 179.080 176.870 -0.010 0.000 1.076 156 L CA 2.369 57.193 54.840 -0.026 0.000 0.758 156 L CB -1.552 40.477 42.059 -0.050 0.000 0.890 156 L HN 0.323 nan 8.230 nan 0.000 0.433 157 S N -1.191 114.503 115.700 -0.009 0.000 2.383 157 S HA -0.185 4.285 4.470 0.000 0.000 0.229 157 S C 1.976 176.590 174.600 0.024 0.000 1.030 157 S CA 1.598 59.800 58.200 0.003 0.000 1.002 157 S CB -0.510 62.689 63.200 -0.003 0.000 0.829 157 S HN 0.478 nan 8.310 nan 0.000 0.467 158 L N 1.388 122.626 121.223 0.024 0.000 2.072 158 L HA 0.165 4.505 4.340 0.000 0.000 0.205 158 L C 2.133 179.059 176.870 0.094 0.000 1.079 158 L CA 1.534 56.401 54.840 0.044 0.000 0.752 158 L CB -0.671 41.394 42.059 0.009 0.000 0.906 158 L HN 0.358 nan 8.230 nan 0.000 0.436 159 L N -1.904 119.370 121.223 0.085 0.000 2.046 159 L HA -0.226 4.114 4.340 0.000 0.000 0.208 159 L C 2.414 179.353 176.870 0.116 0.000 1.077 159 L CA 1.041 55.962 54.840 0.134 0.000 0.747 159 L CB -0.702 41.407 42.059 0.083 0.000 0.896 159 L HN 0.097 nan 8.230 nan 0.000 0.432 160 V N -1.075 118.880 119.914 0.069 0.000 2.261 160 V HA -0.321 3.800 4.120 0.000 0.000 0.246 160 V C 2.689 178.827 176.094 0.073 0.000 1.047 160 V CA 2.125 64.460 62.300 0.057 0.000 1.015 160 V CB -0.447 31.395 31.823 0.033 0.000 0.642 160 V HN 0.453 nan 8.190 nan 0.000 0.446 161 S N -1.436 114.312 115.700 0.080 0.000 2.356 161 S HA -0.255 4.215 4.470 0.000 0.000 0.223 161 S C 2.002 176.667 174.600 0.109 0.000 1.032 161 S CA 2.084 60.335 58.200 0.086 0.000 1.005 161 S CB -0.418 62.833 63.200 0.085 0.000 0.867 161 S HN 0.659 nan 8.310 nan 0.000 0.449 162 Y N 2.422 122.741 120.300 0.032 0.000 2.133 162 Y HA -0.102 4.448 4.550 0.000 0.000 0.287 162 Y C 2.791 178.725 175.900 0.057 0.000 1.134 162 Y CA 2.353 60.467 58.100 0.024 0.000 1.133 162 Y CB -1.157 37.290 38.460 -0.022 0.000 0.987 162 Y HN 0.469 nan 8.280 nan 0.000 0.502 163 T N -1.524 113.012 114.554 -0.030 0.000 2.881 163 T HA -0.181 4.169 4.350 0.000 0.000 0.270 163 T C 1.981 176.744 174.700 0.106 0.000 1.068 163 T CA 1.437 63.581 62.100 0.074 0.000 1.131 163 T CB -0.301 68.614 68.868 0.079 0.000 0.871 163 T HN 0.147 nan 8.240 nan 0.000 0.479 164 K N 1.331 121.760 120.400 0.047 0.000 2.025 164 K HA 0.032 4.352 4.320 0.000 0.000 0.207 164 K C 2.563 179.160 176.600 -0.005 0.000 1.049 164 K CA 1.471 57.787 56.287 0.049 0.000 0.933 164 K CB -0.676 31.853 32.500 0.048 0.000 0.714 164 K HN 0.429 nan 8.250 nan 0.000 0.438 165 S N 0.214 115.880 115.700 -0.057 0.000 2.383 165 S HA -0.131 4.339 4.470 0.000 0.000 0.227 165 S C 1.752 176.254 174.600 -0.163 0.000 1.026 165 S CA 0.954 59.099 58.200 -0.090 0.000 0.981 165 S CB -0.431 62.731 63.200 -0.062 0.000 0.818 165 S HN 0.393 nan 8.310 nan 0.000 0.472 166 Y N 2.255 122.300 120.300 -0.426 0.000 2.145 166 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 166 Y C 1.848 177.560 175.900 -0.312 0.000 1.145 166 Y CA 1.392 59.205 58.100 -0.479 0.000 1.148 166 Y CB -0.339 37.667 38.460 -0.758 0.000 0.981 166 Y HN 0.125 nan 8.280 nan 0.000 0.507 167 L N -0.776 120.431 121.223 -0.028 0.000 2.275 167 L HA -0.175 4.165 4.340 0.000 0.000 0.215 167 L C 2.749 179.542 176.870 -0.129 0.000 1.119 167 L CA 1.290 56.116 54.840 -0.024 0.000 0.790 167 L CB -0.657 41.496 42.059 0.156 0.000 0.919 167 L HN 0.244 nan 8.230 nan 0.000 0.443 168 S N 0.224 115.848 115.700 -0.126 0.000 2.355 168 S HA -0.255 4.215 4.470 0.000 0.000 0.222 168 S C 2.096 176.554 174.600 -0.235 0.000 1.031 168 S CA 1.478 59.596 58.200 -0.135 0.000 0.993 168 S CB -0.152 62.990 63.200 -0.096 0.000 0.859 168 S HN 0.417 nan 8.310 nan 0.000 0.453 169 M N 1.059 120.483 119.600 -0.293 0.000 2.073 169 M HA -0.109 4.371 4.480 0.000 0.000 0.258 169 M C 1.923 177.921 176.300 -0.505 0.000 1.070 169 M CA 2.131 57.206 55.300 -0.375 0.000 1.103 169 M CB -0.478 31.897 32.600 -0.376 0.000 1.321 169 M HN 0.289 nan 8.290 nan 0.000 0.405 170 V N 0.769 120.363 119.914 -0.533 0.000 2.332 170 V HA -0.222 3.898 4.120 0.000 0.000 0.248 170 V C 2.671 178.270 176.094 -0.825 0.000 1.055 170 V CA 2.132 64.062 62.300 -0.617 0.000 1.038 170 V CB -1.816 29.654 31.823 -0.589 0.000 0.651 170 V HN 0.778 nan 8.190 nan 0.000 0.450 171 G N -1.148 107.249 108.800 -0.672 0.000 2.421 171 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 171 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 171 G C 1.926 176.622 174.900 -0.340 0.000 1.171 171 G CA 1.336 46.130 45.100 -0.509 0.000 0.775 171 G HN 0.501 nan 8.290 nan 0.000 0.543 172 S N -0.467 115.036 115.700 -0.328 0.000 2.335 172 S HA -0.154 4.316 4.470 0.000 0.000 0.216 172 S C 2.500 176.890 174.600 -0.351 0.000 1.032 172 S CA 1.670 59.703 58.200 -0.279 0.000 1.000 172 S CB -0.853 62.190 63.200 -0.261 0.000 0.928 172 S HN 0.436 nan 8.310 nan 0.000 0.434 173 c N 1.088 119.355 118.600 -0.556 0.000 2.422 173 c HA 0.030 4.600 4.570 0.000 0.000 0.279 173 c C 2.714 176.514 174.090 -0.483 0.000 1.305 173 c CA 0.219 56.124 56.329 -0.707 0.000 1.757 173 c CB -1.732 39.838 42.510 -1.567 0.000 1.962 173 c HN 0.700 nan 8.230 nan 0.000 0.499 174 c N 1.381 119.737 118.600 -0.406 0.000 2.539 174 c HA 0.040 4.610 4.570 0.000 0.000 0.271 174 c C 2.122 176.171 174.090 -0.068 0.000 1.412 174 c CA 1.378 57.603 56.329 -0.173 0.000 1.729 174 c CB -2.067 40.330 42.510 -0.189 0.000 1.739 174 c HN 0.827 nan 8.230 nan 0.000 0.570 175 T N -3.866 110.621 114.554 -0.110 0.000 3.231 175 T HA 0.165 4.515 4.350 0.000 0.000 0.292 175 T C 0.229 174.885 174.700 -0.073 0.000 1.001 175 T CA -0.014 62.057 62.100 -0.047 0.000 0.920 175 T CB 0.093 68.948 68.868 -0.022 0.000 1.140 175 T HN 0.209 nan 8.240 nan 0.000 0.525 176 S N 0.110 115.745 115.700 -0.108 0.000 2.652 176 S HA 0.718 5.188 4.470 0.000 0.000 0.270 176 S C 1.456 176.019 174.600 -0.060 0.000 1.243 176 S CA -0.052 58.086 58.200 -0.102 0.000 0.999 176 S CB 1.012 64.119 63.200 -0.155 0.000 0.973 176 S HN 0.483 nan 8.310 nan 0.000 0.544 177 A N 1.607 124.397 122.820 -0.050 0.000 2.095 177 A HA 0.257 4.577 4.320 0.000 0.000 0.212 177 A C 0.948 178.516 177.584 -0.026 0.000 1.162 177 A CA 0.659 52.678 52.037 -0.030 0.000 0.753 177 A CB -0.221 18.764 19.000 -0.026 0.000 0.840 177 A HN 1.114 nan 8.150 nan 0.000 0.468 178 S N -0.791 114.887 115.700 -0.038 0.000 2.060 178 S HA 0.464 4.934 4.470 0.000 0.000 0.156 178 S C -2.223 172.354 174.600 -0.037 0.000 1.690 178 S CA -1.112 57.072 58.200 -0.027 0.000 1.238 178 S CB 0.956 64.140 63.200 -0.027 0.000 1.150 178 S HN 0.032 nan 8.310 nan 0.000 0.437 179 P HA -0.148 nan 4.420 nan 0.000 0.213 179 P C 1.639 178.997 177.300 0.096 0.000 1.176 179 P CA 1.774 64.871 63.100 -0.004 0.000 0.919 179 P CB -0.249 31.500 31.700 0.082 0.000 0.791 180 T N -0.338 114.291 114.554 0.125 0.000 2.653 180 T HA -0.171 4.179 4.350 0.000 0.000 0.268 180 T C 1.789 176.548 174.700 0.098 0.000 1.035 180 T CA 2.073 64.252 62.100 0.131 0.000 1.154 180 T CB -1.291 67.616 68.868 0.066 0.000 0.862 180 T HN -0.101 nan 8.240 nan 0.000 0.441 181 V N 0.659 120.596 119.914 0.040 0.000 2.307 181 V HA -0.188 3.932 4.120 0.000 0.000 0.245 181 V C 2.841 178.931 176.094 -0.006 0.000 1.045 181 V CA 1.503 63.811 62.300 0.015 0.000 1.024 181 V CB -1.246 30.573 31.823 -0.006 0.000 0.651 181 V HN 0.708 nan 8.190 nan 0.000 0.449 182 c N -0.126 118.439 118.600 -0.058 0.000 2.413 182 c HA -0.216 4.354 4.570 0.000 0.000 0.276 182 c C 2.576 176.576 174.090 -0.151 0.000 1.236 182 c CA 1.275 57.513 56.329 -0.152 0.000 1.735 182 c CB -1.231 41.115 42.510 -0.273 0.000 2.031 182 c HN 0.561 nan 8.230 nan 0.000 0.474 183 F N -0.041 119.860 119.950 -0.082 0.000 2.146 183 F HA -0.060 4.467 4.527 0.000 0.000 0.298 183 F C 2.177 177.942 175.800 -0.059 0.000 1.096 183 F CA 1.256 59.203 58.000 -0.090 0.000 1.275 183 F CB -0.430 38.517 39.000 -0.087 0.000 1.008 183 F HN 0.186 nan 8.300 nan 0.000 0.480 184 L N 0.699 122.018 121.223 0.159 0.000 2.017 184 L HA -0.224 4.116 4.340 0.000 0.000 0.208 184 L C 2.254 179.159 176.870 0.057 0.000 1.073 184 L CA 1.874 56.767 54.840 0.089 0.000 0.745 184 L CB -0.701 41.393 42.059 0.058 0.000 0.894 184 L HN -0.024 nan 8.230 nan 0.000 0.432 185 K N -1.034 119.384 120.400 0.029 0.000 2.057 185 K HA -0.153 4.167 4.320 0.000 0.000 0.206 185 K C 2.055 178.657 176.600 0.004 0.000 1.050 185 K CA 1.287 57.578 56.287 0.006 0.000 0.935 185 K CB -0.009 32.480 32.500 -0.019 0.000 0.715 185 K HN 0.270 nan 8.250 nan 0.000 0.439 186 E N 0.399 120.592 120.200 -0.012 0.000 2.072 186 E HA -0.164 4.186 4.350 0.000 0.000 0.191 186 E C 2.127 178.747 176.600 0.032 0.000 0.985 186 E CA 1.171 57.556 56.400 -0.024 0.000 0.801 186 E CB -0.010 29.631 29.700 -0.098 0.000 0.750 186 E HN 0.291 nan 8.360 nan 0.000 0.452 187 R N 0.345 120.892 120.500 0.078 0.000 2.120 187 R HA -0.038 4.302 4.340 0.000 0.000 0.234 187 R C 2.606 178.964 176.300 0.095 0.000 1.123 187 R CA 0.688 56.851 56.100 0.106 0.000 0.975 187 R CB -0.279 30.090 30.300 0.115 0.000 0.866 187 R HN 0.140 nan 8.270 nan 0.000 0.446 188 L N 0.546 121.811 121.223 0.070 0.000 2.046 188 L HA -0.220 4.120 4.340 0.000 0.000 0.208 188 L C 2.509 179.421 176.870 0.070 0.000 1.077 188 L CA 1.450 56.328 54.840 0.063 0.000 0.747 188 L CB -0.381 41.704 42.059 0.043 0.000 0.896 188 L HN 0.264 nan 8.230 nan 0.000 0.432 189 Q N -0.244 119.591 119.800 0.059 0.000 2.119 189 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 189 Q C 2.189 178.255 176.000 0.109 0.000 0.972 189 Q CA 1.212 57.053 55.803 0.063 0.000 0.847 189 Q CB -0.006 28.752 28.738 0.035 0.000 0.903 189 Q HN 0.540 nan 8.270 nan 0.000 0.433 190 L N 0.213 121.515 121.223 0.131 0.000 2.509 190 L HA -0.019 4.321 4.340 0.000 0.000 0.222 190 L C 2.112 179.115 176.870 0.221 0.000 1.123 190 L CA 0.056 55.020 54.840 0.207 0.000 0.856 190 L CB -0.125 42.078 42.059 0.241 0.000 0.985 190 L HN 0.055 nan 8.230 nan 0.000 0.456 191 K N 0.929 121.429 120.400 0.166 0.000 2.077 191 K HA -0.309 4.011 4.320 0.000 0.000 0.213 191 K C 2.081 178.742 176.600 0.103 0.000 1.051 191 K CA 2.192 58.555 56.287 0.127 0.000 0.929 191 K CB -0.402 32.161 32.500 0.105 0.000 0.715 191 K HN 0.364 nan 8.250 nan 0.000 0.451 192 H N -0.606 118.495 119.070 0.052 0.000 2.267 192 H HA -0.125 4.431 4.556 0.000 0.000 0.297 192 H C 1.804 177.143 175.328 0.018 0.000 1.080 192 H CA 2.330 58.397 56.048 0.032 0.000 1.278 192 H CB -0.579 29.203 29.762 0.035 0.000 1.365 192 H HN 0.194 nan 8.280 nan 0.000 0.489 193 L N -0.041 121.135 121.223 -0.079 0.000 2.131 193 L HA -0.140 4.200 4.340 0.000 0.000 0.210 193 L C 2.776 179.501 176.870 -0.242 0.000 1.092 193 L CA 1.936 56.708 54.840 -0.114 0.000 0.759 193 L CB -1.072 41.107 42.059 0.201 0.000 0.903 193 L HN 0.451 nan 8.230 nan 0.000 0.435 194 S N -1.124 114.441 115.700 -0.224 0.000 2.355 194 S HA -0.172 4.298 4.470 0.000 0.000 0.222 194 S C 2.019 176.392 174.600 -0.378 0.000 1.031 194 S CA 1.445 59.337 58.200 -0.513 0.000 0.993 194 S CB -0.417 62.685 63.200 -0.164 0.000 0.859 194 S HN 0.372 nan 8.310 nan 0.000 0.453 195 L N 1.463 122.546 121.223 -0.233 0.000 2.046 195 L HA 0.088 4.428 4.340 0.000 0.000 0.208 195 L C 2.148 178.885 176.870 -0.222 0.000 1.077 195 L CA 1.681 56.407 54.840 -0.190 0.000 0.747 195 L CB -0.911 41.086 42.059 -0.104 0.000 0.896 195 L HN 0.465 nan 8.230 nan 0.000 0.432 196 L N -1.060 119.990 121.223 -0.288 0.000 2.083 196 L HA -0.148 4.192 4.340 0.000 0.000 0.209 196 L C 2.216 178.951 176.870 -0.225 0.000 1.083 196 L CA 2.402 57.086 54.840 -0.260 0.000 0.752 196 L CB -1.133 40.714 42.059 -0.355 0.000 0.899 196 L HN 0.344 nan 8.230 nan 0.000 0.433 197 T N -1.054 113.328 114.554 -0.287 0.000 2.701 197 T HA -0.158 4.192 4.350 0.000 0.000 0.263 197 T C 1.775 176.268 174.700 -0.346 0.000 1.040 197 T CA 2.031 63.961 62.100 -0.284 0.000 1.147 197 T CB -0.727 67.939 68.868 -0.337 0.000 0.865 197 T HN 0.660 nan 8.240 nan 0.000 0.426 198 T N 1.277 115.542 114.554 -0.482 0.000 2.833 198 T HA -0.028 4.322 4.350 0.000 0.000 0.269 198 T C 1.962 176.530 174.700 -0.219 0.000 1.054 198 T CA 0.749 62.540 62.100 -0.514 0.000 1.135 198 T CB -0.603 67.931 68.868 -0.556 0.000 0.869 198 T HN 0.113 nan 8.240 nan 0.000 0.466 199 L N 1.810 122.938 121.223 -0.158 0.000 1.994 199 L HA 0.032 4.372 4.340 0.000 0.000 0.208 199 L C 2.673 179.554 176.870 0.019 0.000 1.071 199 L CA 1.778 56.607 54.840 -0.018 0.000 0.745 199 L CB -1.201 40.873 42.059 0.025 0.000 0.892 199 L HN 0.273 nan 8.230 nan 0.000 0.431 200 S N 0.028 115.696 115.700 -0.054 0.000 2.359 200 S HA -0.242 4.228 4.470 0.000 0.000 0.224 200 S C 1.877 176.471 174.600 -0.011 0.000 1.035 200 S CA 1.561 59.732 58.200 -0.049 0.000 1.018 200 S CB -0.783 62.369 63.200 -0.080 0.000 0.876 200 S HN 0.657 nan 8.310 nan 0.000 0.448 201 N N 1.146 119.833 118.700 -0.021 0.000 2.069 201 N HA -0.202 4.538 4.740 0.000 0.000 0.191 201 N C 1.991 177.534 175.510 0.056 0.000 1.031 201 N CA 1.353 54.415 53.050 0.020 0.000 0.852 201 N CB -0.139 38.385 38.487 0.061 0.000 1.018 201 N HN 0.133 nan 8.380 nan 0.000 0.423 202 R N 1.383 121.929 120.500 0.076 0.000 2.070 202 R HA -0.101 4.239 4.340 0.000 0.000 0.232 202 R C 2.472 178.908 176.300 0.226 0.000 1.138 202 R CA 2.063 58.244 56.100 0.136 0.000 0.936 202 R CB -1.206 29.181 30.300 0.145 0.000 0.839 202 R HN 0.302 nan 8.270 nan 0.000 0.429 203 V N -1.614 118.472 119.914 0.286 0.000 2.332 203 V HA -0.261 3.859 4.120 0.000 0.000 0.248 203 V C 2.338 178.550 176.094 0.197 0.000 1.055 203 V CA 2.012 64.489 62.300 0.296 0.000 1.038 203 V CB -1.327 30.604 31.823 0.179 0.000 0.651 203 V HN 0.374 nan 8.190 nan 0.000 0.450 204 c N 0.612 119.282 118.600 0.116 0.000 2.435 204 c HA -0.024 4.546 4.570 0.000 0.000 0.279 204 c C 3.213 177.378 174.090 0.125 0.000 1.321 204 c CA 1.349 57.745 56.329 0.113 0.000 1.752 204 c CB -1.275 41.260 42.510 0.043 0.000 1.959 204 c HN 0.698 nan 8.230 nan 0.000 0.500 205 S N 0.503 116.250 115.700 0.079 0.000 2.383 205 S HA -0.183 4.287 4.470 0.000 0.000 0.227 205 S C 1.881 176.486 174.600 0.008 0.000 1.026 205 S CA 1.278 59.492 58.200 0.023 0.000 0.981 205 S CB -0.282 62.915 63.200 -0.005 0.000 0.818 205 S HN 0.708 nan 8.310 nan 0.000 0.472 206 Q N -0.443 119.393 119.800 0.060 0.000 2.046 206 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 206 Q C 1.931 177.970 176.000 0.065 0.000 0.975 206 Q CA 1.570 57.380 55.803 0.012 0.000 0.836 206 Q CB -0.358 28.454 28.738 0.123 0.000 0.896 206 Q HN 0.612 nan 8.270 nan 0.000 0.428 207 Y N 1.110 121.449 120.300 0.065 0.000 2.165 207 Y HA -0.265 4.286 4.550 0.000 0.000 0.286 207 Y C 2.242 178.167 175.900 0.041 0.000 1.155 207 Y CA 1.427 59.578 58.100 0.085 0.000 1.164 207 Y CB -0.382 38.116 38.460 0.063 0.000 0.978 207 Y HN 0.106 nan 8.280 nan 0.000 0.513 208 A N -0.008 122.835 122.820 0.039 0.000 1.972 208 A HA -0.071 4.249 4.320 0.000 0.000 0.219 208 A C 2.387 179.894 177.584 -0.127 0.000 1.169 208 A CA 1.670 53.668 52.037 -0.066 0.000 0.635 208 A CB -1.332 17.640 19.000 -0.047 0.000 0.810 208 A HN 0.569 nan 8.150 nan 0.000 0.446 209 A N -1.468 121.270 122.820 -0.136 0.000 1.873 209 A HA -0.022 4.298 4.320 0.000 0.000 0.215 209 A C 2.133 179.636 177.584 -0.134 0.000 1.186 209 A CA 1.401 53.328 52.037 -0.183 0.000 0.616 209 A CB -0.662 18.155 19.000 -0.306 0.000 0.823 209 A HN 0.636 nan 8.150 nan 0.000 0.442 210 Y N -0.887 119.336 120.300 -0.128 0.000 2.231 210 Y HA 0.332 4.882 4.550 0.000 0.000 0.294 210 Y C 1.580 177.345 175.900 -0.225 0.000 1.120 210 Y CA 0.267 58.281 58.100 -0.143 0.000 1.141 210 Y CB -0.008 38.391 38.460 -0.102 0.000 1.022 210 Y HN 0.563 nan 8.280 nan 0.000 0.523 211 G N 0.586 109.231 108.800 -0.258 0.000 2.663 211 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 211 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 211 G C 0.158 174.805 174.900 -0.423 0.000 1.246 211 G CA -0.013 44.837 45.100 -0.416 0.000 0.795 211 G HN 0.358 nan 8.290 nan 0.000 0.627 212 E N 0.454 120.445 120.200 -0.348 0.000 2.068 212 E HA -0.316 4.034 4.350 0.000 0.000 0.207 212 E C 2.247 178.865 176.600 0.030 0.000 1.032 212 E CA 2.081 58.494 56.400 0.022 0.000 0.839 212 E CB -0.151 29.636 29.700 0.144 0.000 0.758 212 E HN 0.619 nan 8.360 nan 0.000 0.457 213 K N 0.417 120.809 120.400 -0.015 0.000 1.978 213 K HA -0.217 4.103 4.320 0.000 0.000 0.214 213 K C 2.298 178.864 176.600 -0.057 0.000 1.049 213 K CA 2.021 58.297 56.287 -0.019 0.000 0.939 213 K CB -0.079 32.405 32.500 -0.027 0.000 0.721 213 K HN 0.026 nan 8.250 nan 0.000 0.441 214 K N 0.262 120.597 120.400 -0.108 0.000 2.147 214 K HA -0.117 4.203 4.320 0.000 0.000 0.205 214 K C 2.349 178.770 176.600 -0.298 0.000 1.049 214 K CA 1.277 57.418 56.287 -0.243 0.000 0.936 214 K CB -0.166 32.156 32.500 -0.295 0.000 0.722 214 K HN 0.144 nan 8.250 nan 0.000 0.446 215 S N 1.038 116.682 115.700 -0.094 0.000 2.359 215 S HA -0.193 4.277 4.470 0.000 0.000 0.224 215 S C 2.051 176.695 174.600 0.074 0.000 1.035 215 S CA 1.264 59.513 58.200 0.081 0.000 1.018 215 S CB -0.105 63.251 63.200 0.259 0.000 0.876 215 S HN 0.285 nan 8.310 nan 0.000 0.448 216 R N 0.229 120.769 120.500 0.067 0.000 2.080 216 R HA -0.116 4.224 4.340 0.000 0.000 0.236 216 R C 2.417 178.728 176.300 0.018 0.000 1.137 216 R CA 1.881 58.019 56.100 0.064 0.000 0.943 216 R CB -0.775 29.559 30.300 0.057 0.000 0.846 216 R HN 0.482 nan 8.270 nan 0.000 0.431 217 L N 0.935 122.137 121.223 -0.035 0.000 2.079 217 L HA -0.164 4.176 4.340 0.000 0.000 0.210 217 L C 2.427 179.254 176.870 -0.072 0.000 1.081 217 L CA 2.365 57.173 54.840 -0.052 0.000 0.752 217 L CB -0.718 41.285 42.059 -0.093 0.000 0.896 217 L HN 0.251 nan 8.230 nan 0.000 0.433 218 S N -0.501 115.119 115.700 -0.135 0.000 2.356 218 S HA -0.187 4.283 4.470 0.000 0.000 0.223 218 S C 1.880 176.470 174.600 -0.018 0.000 1.032 218 S CA 1.536 59.665 58.200 -0.119 0.000 1.005 218 S CB -0.460 62.639 63.200 -0.167 0.000 0.867 218 S HN 0.665 nan 8.310 nan 0.000 0.449 219 N N 1.057 119.777 118.700 0.033 0.000 2.396 219 N HA -0.022 4.718 4.740 0.000 0.000 0.180 219 N C 1.577 177.128 175.510 0.069 0.000 1.028 219 N CA 0.787 53.875 53.050 0.063 0.000 0.893 219 N CB -0.399 38.182 38.487 0.158 0.000 0.967 219 N HN 0.388 nan 8.380 nan 0.000 0.440 220 L N 1.038 122.300 121.223 0.065 0.000 2.131 220 L HA 0.123 4.463 4.340 0.000 0.000 0.206 220 L C 1.929 178.857 176.870 0.097 0.000 1.087 220 L CA 1.004 55.901 54.840 0.095 0.000 0.767 220 L CB -0.362 41.749 42.059 0.087 0.000 0.917 220 L HN -0.016 nan 8.230 nan 0.000 0.441 221 I N -0.407 120.186 120.570 0.039 0.000 2.179 221 I HA -0.326 3.844 4.170 0.000 0.000 0.242 221 I C 2.411 178.533 176.117 0.007 0.000 1.088 221 I CA 1.462 62.768 61.300 0.009 0.000 1.357 221 I CB -0.335 37.657 38.000 -0.014 0.000 1.051 221 I HN 0.229 nan 8.210 nan 0.000 0.409 222 K N 0.600 120.998 120.400 -0.003 0.000 2.026 222 K HA -0.159 4.161 4.320 0.000 0.000 0.208 222 K C 2.111 178.729 176.600 0.030 0.000 1.048 222 K CA 1.349 57.620 56.287 -0.025 0.000 0.929 222 K CB -0.263 32.168 32.500 -0.115 0.000 0.713 222 K HN 0.259 nan 8.250 nan 0.000 0.439 223 L N 0.427 121.697 121.223 0.078 0.000 2.083 223 L HA -0.182 4.158 4.340 0.000 0.000 0.209 223 L C 2.493 179.458 176.870 0.158 0.000 1.083 223 L CA 1.034 55.959 54.840 0.143 0.000 0.752 223 L CB -0.434 41.709 42.059 0.141 0.000 0.899 223 L HN 0.222 nan 8.230 nan 0.000 0.433 224 A N -0.838 122.062 122.820 0.134 0.000 1.969 224 A HA -0.188 4.132 4.320 0.000 0.000 0.218 224 A C 2.185 179.724 177.584 -0.074 0.000 1.169 224 A CA 1.176 53.214 52.037 0.002 0.000 0.635 224 A CB -0.265 18.614 19.000 -0.203 0.000 0.810 224 A HN 0.484 nan 8.150 nan 0.000 0.445 225 Q N -0.628 119.159 119.800 -0.021 0.000 2.331 225 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 225 Q C 1.562 177.581 176.000 0.032 0.000 0.944 225 Q CA 0.975 56.770 55.803 -0.013 0.000 0.892 225 Q CB -0.006 28.729 28.738 -0.004 0.000 0.983 225 Q HN 0.637 nan 8.270 nan 0.000 0.482 226 K N 0.089 120.542 120.400 0.088 0.000 2.314 226 K HA 0.052 4.372 4.320 0.000 0.000 0.198 226 K C 0.361 177.108 176.600 0.245 0.000 1.045 226 K CA 0.542 56.925 56.287 0.160 0.000 0.988 226 K CB 0.925 33.570 32.500 0.242 0.000 0.783 226 K HN -0.096 nan 8.250 nan 0.000 0.484 227 V N 2.236 122.262 119.914 0.186 0.000 2.570 227 V HA 0.102 4.222 4.120 0.000 0.000 0.271 227 V C -2.290 173.857 176.094 0.088 0.000 1.005 227 V CA -0.922 61.467 62.300 0.148 0.000 1.111 227 V CB 1.018 32.897 31.823 0.093 0.000 1.259 227 V HN 0.027 nan 8.190 nan 0.000 0.571 228 P HA -0.039 nan 4.420 nan 0.000 0.244 228 P C 0.969 178.267 177.300 -0.004 0.000 1.211 228 P CA 0.877 63.935 63.100 -0.069 0.000 0.760 228 P CB 0.508 32.158 31.700 -0.083 0.000 0.961 229 T N -1.759 112.828 114.554 0.055 0.000 3.023 229 T HA 0.331 4.681 4.350 0.000 0.000 0.249 229 T C 1.040 175.795 174.700 0.092 0.000 1.050 229 T CA 0.212 62.349 62.100 0.061 0.000 1.088 229 T CB 0.016 68.914 68.868 0.049 0.000 0.946 229 T HN 0.087 nan 8.240 nan 0.000 0.480 230 A N 1.810 124.706 122.820 0.127 0.000 2.251 230 A HA 0.542 4.862 4.320 0.000 0.000 0.278 230 A C -0.401 177.304 177.584 0.202 0.000 1.206 230 A CA -0.500 51.604 52.037 0.111 0.000 0.822 230 A CB 0.139 19.170 19.000 0.053 0.000 1.187 230 A HN 0.546 nan 8.150 nan 0.000 0.504 231 D N -1.759 118.667 120.400 0.043 0.000 2.433 231 D HA 0.395 5.035 4.640 0.000 0.000 0.236 231 D C 0.640 176.657 176.300 -0.471 0.000 1.026 231 D CA -0.831 53.130 54.000 -0.065 0.000 0.884 231 D CB 0.878 41.654 40.800 -0.039 0.000 1.384 231 D HN 0.266 nan 8.370 nan 0.000 0.477 232 L N 0.831 121.471 121.223 -0.971 0.000 2.119 232 L HA -0.325 4.015 4.340 0.000 0.000 0.226 232 L C 1.557 178.117 176.870 -0.517 0.000 1.093 232 L CA 2.191 56.378 54.840 -1.087 0.000 0.806 232 L CB -0.748 40.931 42.059 -0.633 0.000 0.902 232 L HN 0.560 nan 8.230 nan 0.000 0.444 233 E N -0.507 119.507 120.200 -0.309 0.000 2.265 233 E HA -0.169 4.181 4.350 0.000 0.000 0.196 233 E C 1.883 178.384 176.600 -0.164 0.000 0.996 233 E CA 1.145 57.433 56.400 -0.186 0.000 0.832 233 E CB -0.304 29.322 29.700 -0.124 0.000 0.756 233 E HN 0.618 nan 8.360 nan 0.000 0.491 234 D N -0.925 119.361 120.400 -0.189 0.000 2.194 234 D HA -0.075 4.565 4.640 0.000 0.000 0.204 234 D C 1.889 178.103 176.300 -0.143 0.000 0.964 234 D CA 1.322 55.235 54.000 -0.145 0.000 0.846 234 D CB 0.373 41.098 40.800 -0.125 0.000 0.962 234 D HN 0.270 nan 8.370 nan 0.000 0.490 235 V N -1.321 118.492 119.914 -0.168 0.000 2.922 235 V HA 0.051 4.171 4.120 0.000 0.000 0.242 235 V C 2.338 178.396 176.094 -0.060 0.000 1.094 235 V CA 0.056 62.298 62.300 -0.096 0.000 1.106 235 V CB -0.591 31.221 31.823 -0.020 0.000 0.799 235 V HN -0.040 nan 8.190 nan 0.000 0.474 236 L N 1.735 122.893 121.223 -0.107 0.000 2.021 236 L HA -0.043 4.297 4.340 0.000 0.000 0.215 236 L C -0.071 176.790 176.870 -0.016 0.000 1.074 236 L CA 2.829 57.635 54.840 -0.056 0.000 0.760 236 L CB -1.672 40.333 42.059 -0.090 0.000 0.889 236 L HN 0.286 nan 8.230 nan 0.000 0.433 237 P HA -0.147 nan 4.420 nan 0.000 0.218 237 P C 1.964 179.288 177.300 0.040 0.000 1.148 237 P CA 1.393 64.491 63.100 -0.002 0.000 0.822 237 P CB -0.013 31.674 31.700 -0.022 0.000 0.784 238 L N -1.156 120.093 121.223 0.044 0.000 2.044 238 L HA -0.070 4.270 4.340 0.000 0.000 0.205 238 L C 2.549 179.535 176.870 0.193 0.000 1.075 238 L CA 1.414 56.331 54.840 0.128 0.000 0.747 238 L CB -1.444 40.658 42.059 0.072 0.000 0.903 238 L HN -0.075 nan 8.230 nan 0.000 0.435 239 A N 0.395 123.292 122.820 0.127 0.000 1.917 239 A HA -0.241 4.079 4.320 0.000 0.000 0.219 239 A C 2.186 179.837 177.584 0.110 0.000 1.182 239 A CA 1.945 54.060 52.037 0.129 0.000 0.633 239 A CB -0.475 18.579 19.000 0.090 0.000 0.819 239 A HN 0.501 nan 8.150 nan 0.000 0.448 240 E N -0.864 119.384 120.200 0.080 0.000 2.072 240 E HA -0.183 4.167 4.350 0.000 0.000 0.190 240 E C 1.774 178.407 176.600 0.056 0.000 0.982 240 E CA 1.092 57.528 56.400 0.059 0.000 0.803 240 E CB -0.235 29.488 29.700 0.038 0.000 0.755 240 E HN 0.703 nan 8.360 nan 0.000 0.453 241 D N 0.724 121.174 120.400 0.083 0.000 2.144 241 D HA -0.169 4.471 4.640 0.000 0.000 0.199 241 D C 1.812 178.106 176.300 -0.011 0.000 0.984 241 D CA 0.618 54.666 54.000 0.079 0.000 0.834 241 D CB 0.033 40.942 40.800 0.182 0.000 0.955 241 D HN 0.050 nan 8.370 nan 0.000 0.465 242 I N -0.160 120.400 120.570 -0.018 0.000 2.439 242 I HA -0.130 4.040 4.170 0.000 0.000 0.251 242 I C 1.929 177.978 176.117 -0.113 0.000 1.139 242 I CA 1.251 62.424 61.300 -0.211 0.000 1.438 242 I CB -0.527 37.427 38.000 -0.076 0.000 1.085 242 I HN -0.047 nan 8.210 nan 0.000 0.427 243 T N 1.366 115.917 114.554 -0.005 0.000 2.746 243 T HA -0.116 4.234 4.350 0.000 0.000 0.267 243 T C 1.679 176.341 174.700 -0.065 0.000 1.039 243 T CA 1.627 63.740 62.100 0.022 0.000 1.142 243 T CB -0.359 68.562 68.868 0.089 0.000 0.866 243 T HN 0.377 nan 8.240 nan 0.000 0.444 244 N N 1.083 119.747 118.700 -0.059 0.000 2.331 244 N HA 0.088 4.828 4.740 0.000 0.000 0.180 244 N C 1.796 177.222 175.510 -0.141 0.000 1.019 244 N CA 0.657 53.661 53.050 -0.076 0.000 0.881 244 N CB -0.234 38.229 38.487 -0.041 0.000 0.972 244 N HN 0.415 nan 8.380 nan 0.000 0.435 245 I N 0.681 121.137 120.570 -0.189 0.000 2.353 245 I HA -0.142 4.028 4.170 0.000 0.000 0.248 245 I C 1.992 177.932 176.117 -0.296 0.000 1.119 245 I CA 0.636 61.792 61.300 -0.239 0.000 1.417 245 I CB -0.067 37.740 38.000 -0.321 0.000 1.078 245 I HN 0.018 nan 8.210 nan 0.000 0.421 246 L N -0.200 120.800 121.223 -0.372 0.000 2.072 246 L HA -0.143 4.197 4.340 0.000 0.000 0.205 246 L C 2.700 179.126 176.870 -0.739 0.000 1.079 246 L CA 1.054 55.553 54.840 -0.569 0.000 0.752 246 L CB -0.571 41.073 42.059 -0.693 0.000 0.906 246 L HN 0.150 nan 8.230 nan 0.000 0.436 247 S N -0.175 115.149 115.700 -0.627 0.000 2.370 247 S HA -0.249 4.221 4.470 0.000 0.000 0.226 247 S C 1.927 176.416 174.600 -0.185 0.000 1.033 247 S CA 1.690 59.688 58.200 -0.337 0.000 1.011 247 S CB -0.180 62.972 63.200 -0.079 0.000 0.852 247 S HN 0.353 nan 8.310 nan 0.000 0.457 248 K N 0.438 120.733 120.400 -0.173 0.000 1.995 248 K HA -0.033 4.287 4.320 0.000 0.000 0.207 248 K C 2.274 178.802 176.600 -0.120 0.000 1.041 248 K CA 1.443 57.661 56.287 -0.115 0.000 0.942 248 K CB -0.446 31.994 32.500 -0.100 0.000 0.731 248 K HN 0.354 nan 8.250 nan 0.000 0.439 249 c N 0.954 119.460 118.600 -0.157 0.000 2.425 249 c HA -0.077 4.493 4.570 0.000 0.000 0.277 249 c C 2.803 176.821 174.090 -0.120 0.000 1.280 249 c CA 0.408 56.655 56.329 -0.137 0.000 1.744 249 c CB -0.933 41.479 42.510 -0.164 0.000 1.989 249 c HN 0.645 nan 8.230 nan 0.000 0.491 250 c N 0.703 119.209 118.600 -0.156 0.000 2.449 250 c HA -0.038 4.532 4.570 0.000 0.000 0.283 250 c C 1.896 175.968 174.090 -0.030 0.000 1.453 250 c CA 0.840 57.116 56.329 -0.088 0.000 1.779 250 c CB -1.691 40.764 42.510 -0.091 0.000 1.779 250 c HN 0.650 nan 8.230 nan 0.000 0.546 251 E N -0.218 119.958 120.200 -0.040 0.000 2.603 251 E HA 0.090 4.440 4.350 0.000 0.000 0.211 251 E C 0.426 177.016 176.600 -0.018 0.000 0.995 251 E CA -0.109 56.287 56.400 -0.008 0.000 0.990 251 E CB 0.518 30.224 29.700 0.011 0.000 1.036 251 E HN 0.366 nan 8.360 nan 0.000 0.475 252 S N -0.096 115.585 115.700 -0.033 0.000 2.593 252 S HA 0.545 5.015 4.470 0.000 0.000 0.297 252 S C 0.513 175.097 174.600 -0.027 0.000 1.112 252 S CA -0.344 57.838 58.200 -0.031 0.000 1.043 252 S CB 1.586 64.760 63.200 -0.043 0.000 1.054 252 S HN 0.147 nan 8.310 nan 0.000 0.516 253 A N 2.623 125.430 122.820 -0.022 0.000 2.308 253 A HA 0.376 4.696 4.320 0.000 0.000 0.217 253 A C 0.944 178.515 177.584 -0.021 0.000 1.216 253 A CA -0.121 51.903 52.037 -0.022 0.000 0.864 253 A CB -0.390 18.598 19.000 -0.021 0.000 0.902 253 A HN 0.735 nan 8.150 nan 0.000 0.499 254 S N 0.881 116.567 115.700 -0.024 0.000 2.510 254 S HA 0.084 4.554 4.470 0.000 0.000 0.279 254 S C 1.190 175.777 174.600 -0.022 0.000 1.284 254 S CA 0.237 58.424 58.200 -0.021 0.000 1.059 254 S CB 0.394 63.578 63.200 -0.025 0.000 0.901 254 S HN 0.634 nan 8.310 nan 0.000 0.491 255 E N 2.641 122.834 120.200 -0.012 0.000 2.478 255 E HA -0.088 4.262 4.350 0.000 0.000 0.198 255 E C -0.014 176.581 176.600 -0.009 0.000 1.046 255 E CA 1.019 57.415 56.400 -0.006 0.000 0.870 255 E CB -0.124 29.582 29.700 0.010 0.000 0.818 255 E HN 0.788 nan 8.360 nan 0.000 0.527 256 D N -1.094 119.298 120.400 -0.013 0.000 2.594 256 D HA 0.015 4.656 4.640 0.000 0.000 0.256 256 D C 1.073 177.354 176.300 -0.033 0.000 1.393 256 D CA -0.445 53.548 54.000 -0.012 0.000 0.797 256 D CB -0.573 40.234 40.800 0.013 0.000 1.110 256 D HN 0.157 nan 8.370 nan 0.000 0.495 257 c N 0.123 118.695 118.600 -0.048 0.000 2.413 257 c HA -0.118 4.453 4.570 0.000 0.000 0.276 257 c C 2.267 176.301 174.090 -0.094 0.000 1.248 257 c CA 0.789 57.078 56.329 -0.066 0.000 1.742 257 c CB -0.810 41.657 42.510 -0.073 0.000 2.017 257 c HN 0.408 nan 8.230 nan 0.000 0.481 258 M N 1.000 120.533 119.600 -0.110 0.000 2.086 258 M HA -0.049 4.431 4.480 0.000 0.000 0.261 258 M C 2.555 178.774 176.300 -0.136 0.000 1.067 258 M CA 2.133 57.338 55.300 -0.158 0.000 1.116 258 M CB -1.715 30.787 32.600 -0.163 0.000 1.348 258 M HN 0.551 nan 8.290 nan 0.000 0.407 259 A N -0.115 122.660 122.820 -0.076 0.000 1.978 259 A HA -0.162 4.158 4.320 0.000 0.000 0.220 259 A C 2.099 179.670 177.584 -0.020 0.000 1.170 259 A CA 1.421 53.446 52.037 -0.020 0.000 0.636 259 A CB -0.407 18.623 19.000 0.050 0.000 0.810 259 A HN 0.343 nan 8.150 nan 0.000 0.448 260 K N -0.308 120.070 120.400 -0.036 0.000 2.365 260 K HA 0.028 4.348 4.320 0.000 0.000 0.197 260 K C 1.223 177.795 176.600 -0.046 0.000 1.042 260 K CA 0.651 56.919 56.287 -0.031 0.000 0.987 260 K CB 0.093 32.576 32.500 -0.029 0.000 0.779 260 K HN 0.552 nan 8.250 nan 0.000 0.484 261 E N 0.399 120.551 120.200 -0.080 0.000 2.290 261 E HA 0.105 4.455 4.350 0.000 0.000 0.197 261 E C 2.152 178.699 176.600 -0.088 0.000 0.948 261 E CA 0.094 56.439 56.400 -0.092 0.000 0.895 261 E CB 0.067 29.681 29.700 -0.142 0.000 0.865 261 E HN 0.159 nan 8.360 nan 0.000 0.486 262 L N 1.291 122.433 121.223 -0.135 0.000 2.042 262 L HA -0.139 4.201 4.340 0.000 0.000 0.210 262 L C -0.498 176.381 176.870 0.015 0.000 1.076 262 L CA 1.453 56.219 54.840 -0.123 0.000 0.749 262 L CB -1.846 40.096 42.059 -0.195 0.000 0.893 262 L HN 0.073 nan 8.230 nan 0.000 0.432 263 P HA -0.255 nan 4.420 nan 0.000 0.214 263 P C 1.455 178.776 177.300 0.035 0.000 1.169 263 P CA 1.615 64.733 63.100 0.029 0.000 0.908 263 P CB 0.064 31.773 31.700 0.015 0.000 0.791 264 E N -2.068 118.150 120.200 0.030 0.000 2.208 264 E HA -0.236 4.114 4.350 0.000 0.000 0.193 264 E C 2.015 178.640 176.600 0.042 0.000 0.988 264 E CA 0.581 56.998 56.400 0.027 0.000 0.828 264 E CB -0.307 29.404 29.700 0.019 0.000 0.763 264 E HN 0.262 nan 8.360 nan 0.000 0.478 265 H N 0.055 119.114 119.070 -0.019 0.000 2.357 265 H HA -0.089 4.467 4.556 0.000 0.000 0.301 265 H C 2.116 177.476 175.328 0.052 0.000 1.082 265 H CA 2.550 58.597 56.048 -0.001 0.000 1.342 265 H CB -0.362 29.372 29.762 -0.048 0.000 1.389 265 H HN 0.239 nan 8.280 nan 0.000 0.511 266 T N -2.166 112.394 114.554 0.011 0.000 2.867 266 T HA -0.105 4.245 4.350 0.000 0.000 0.268 266 T C 2.158 176.847 174.700 -0.019 0.000 1.057 266 T CA 1.185 63.297 62.100 0.020 0.000 1.136 266 T CB -0.940 67.999 68.868 0.118 0.000 0.874 266 T HN 0.139 nan 8.240 nan 0.000 0.466 267 V N 2.015 121.918 119.914 -0.017 0.000 2.261 267 V HA -0.171 3.949 4.120 0.000 0.000 0.246 267 V C 2.809 178.876 176.094 -0.045 0.000 1.047 267 V CA 1.975 64.265 62.300 -0.016 0.000 1.015 267 V CB -0.592 31.227 31.823 -0.007 0.000 0.642 267 V HN 0.512 nan 8.190 nan 0.000 0.446 268 K N -0.210 120.143 120.400 -0.078 0.000 2.032 268 K HA -0.185 4.135 4.320 0.000 0.000 0.209 268 K C 2.193 178.722 176.600 -0.119 0.000 1.048 268 K CA 1.636 57.868 56.287 -0.091 0.000 0.927 268 K CB -0.439 32.002 32.500 -0.097 0.000 0.712 268 K HN 0.330 nan 8.250 nan 0.000 0.441 269 L N 0.887 122.001 121.223 -0.181 0.000 2.012 269 L HA -0.289 4.051 4.340 0.000 0.000 0.210 269 L C 2.303 179.132 176.870 -0.070 0.000 1.073 269 L CA 1.530 56.282 54.840 -0.147 0.000 0.748 269 L CB -0.229 41.750 42.059 -0.133 0.000 0.891 269 L HN 0.315 nan 8.230 nan 0.000 0.431 270 c N -0.335 118.255 118.600 -0.016 0.000 2.466 270 c HA -0.113 4.457 4.570 0.000 0.000 0.278 270 c C 2.312 176.394 174.090 -0.013 0.000 1.288 270 c CA 0.462 56.803 56.329 0.021 0.000 1.722 270 c CB -0.940 41.596 42.510 0.044 0.000 2.017 270 c HN 0.585 nan 8.230 nan 0.000 0.488 271 D N 0.967 121.350 120.400 -0.028 0.000 2.178 271 D HA -0.088 4.552 4.640 0.000 0.000 0.201 271 D C 1.702 177.973 176.300 -0.048 0.000 0.980 271 D CA 1.261 55.243 54.000 -0.031 0.000 0.842 271 D CB -0.423 40.359 40.800 -0.030 0.000 0.948 271 D HN 0.491 nan 8.370 nan 0.000 0.472 272 N N -0.295 118.359 118.700 -0.075 0.000 2.220 272 N HA 0.058 4.798 4.740 0.000 0.000 0.182 272 N C 1.751 177.185 175.510 -0.127 0.000 1.023 272 N CA 0.556 53.546 53.050 -0.099 0.000 0.856 272 N CB 0.018 38.432 38.487 -0.123 0.000 0.997 272 N HN 0.150 nan 8.380 nan 0.000 0.429 273 L N -0.982 120.137 121.223 -0.174 0.000 2.556 273 L HA 0.262 4.602 4.340 0.000 0.000 0.226 273 L C 1.955 178.784 176.870 -0.069 0.000 1.089 273 L CA 0.031 54.731 54.840 -0.234 0.000 0.864 273 L CB -0.151 41.508 42.059 -0.666 0.000 1.067 273 L HN 0.033 nan 8.230 nan 0.000 0.477 274 S N 0.432 116.131 115.700 -0.002 0.000 2.413 274 S HA -0.235 4.235 4.470 0.000 0.000 0.237 274 S C 1.857 176.486 174.600 0.048 0.000 1.044 274 S CA 2.350 60.584 58.200 0.057 0.000 1.024 274 S CB -0.205 63.019 63.200 0.040 0.000 0.829 274 S HN 0.646 nan 8.310 nan 0.000 0.475 275 T N -2.652 111.912 114.554 0.017 0.000 3.092 275 T HA 0.343 4.693 4.350 0.000 0.000 0.258 275 T C 1.274 175.983 174.700 0.016 0.000 1.031 275 T CA -0.472 61.639 62.100 0.018 0.000 0.925 275 T CB 0.223 69.095 68.868 0.006 0.000 1.036 275 T HN 0.119 nan 8.240 nan 0.000 0.544 276 K N 2.126 122.532 120.400 0.009 0.000 2.166 276 K HA 0.207 4.527 4.320 0.000 0.000 0.201 276 K C 0.585 177.215 176.600 0.050 0.000 1.052 276 K CA 0.624 56.916 56.287 0.008 0.000 0.969 276 K CB -0.107 32.367 32.500 -0.043 0.000 0.761 276 K HN 0.703 nan 8.250 nan 0.000 0.459 277 N N -2.192 116.566 118.700 0.098 0.000 2.823 277 N HA 0.017 4.757 4.740 0.000 0.000 0.251 277 N C 0.228 175.818 175.510 0.133 0.000 1.392 277 N CA -0.289 52.834 53.050 0.121 0.000 0.864 277 N CB 1.100 39.679 38.487 0.154 0.000 1.481 277 N HN -0.237 nan 8.380 nan 0.000 0.508 278 S N -0.067 115.685 115.700 0.087 0.000 2.359 278 S HA -0.134 4.336 4.470 0.000 0.000 0.224 278 S C 1.266 175.896 174.600 0.051 0.000 1.035 278 S CA 1.238 59.474 58.200 0.060 0.000 1.018 278 S CB -0.294 62.926 63.200 0.033 0.000 0.876 278 S HN 0.525 nan 8.310 nan 0.000 0.448 279 K N 0.591 121.011 120.400 0.034 0.000 2.044 279 K HA -0.094 4.226 4.320 0.000 0.000 0.210 279 K C 1.747 178.272 176.600 -0.126 0.000 1.049 279 K CA 1.537 57.783 56.287 -0.068 0.000 0.927 279 K CB -1.036 31.385 32.500 -0.132 0.000 0.713 279 K HN 0.502 nan 8.250 nan 0.000 0.443 280 F N 1.458 121.415 119.950 0.012 0.000 2.206 280 F HA -0.079 4.448 4.527 0.000 0.000 0.298 280 F C 2.613 178.422 175.800 0.015 0.000 1.090 280 F CA 1.082 59.090 58.000 0.014 0.000 1.323 280 F CB -0.200 38.809 39.000 0.014 0.000 1.028 280 F HN 0.200 nan 8.300 nan 0.000 0.492 281 E N 0.390 120.696 120.200 0.177 0.000 2.085 281 E HA -0.239 4.111 4.350 0.000 0.000 0.194 281 E C 1.634 178.272 176.600 0.064 0.000 0.994 281 E CA 1.631 58.093 56.400 0.105 0.000 0.801 281 E CB -0.048 29.697 29.700 0.075 0.000 0.743 281 E HN 0.287 nan 8.360 nan 0.000 0.453 282 D N -0.023 120.398 120.400 0.036 0.000 2.084 282 D HA -0.158 4.482 4.640 0.000 0.000 0.194 282 D C 2.051 178.355 176.300 0.007 0.000 0.990 282 D CA 1.079 55.085 54.000 0.010 0.000 0.826 282 D CB -0.657 40.135 40.800 -0.013 0.000 0.971 282 D HN 0.263 nan 8.370 nan 0.000 0.453 283 c N 0.258 118.847 118.600 -0.018 0.000 2.413 283 c HA -0.165 4.405 4.570 0.000 0.000 0.276 283 c C 2.842 176.959 174.090 0.045 0.000 1.248 283 c CA 0.347 56.669 56.329 -0.012 0.000 1.742 283 c CB -0.887 41.576 42.510 -0.079 0.000 2.017 283 c HN 0.441 nan 8.230 nan 0.000 0.481 284 c N 0.454 119.100 118.600 0.077 0.000 2.485 284 c HA -0.064 4.506 4.570 0.000 0.000 0.283 284 c C 2.322 176.447 174.090 0.059 0.000 1.478 284 c CA 0.751 57.131 56.329 0.084 0.000 1.741 284 c CB -1.975 40.596 42.510 0.101 0.000 1.675 284 c HN 0.661 nan 8.230 nan 0.000 0.573 285 Q N 0.124 119.951 119.800 0.046 0.000 2.356 285 Q HA 0.058 4.398 4.340 0.000 0.000 0.205 285 Q C 0.576 176.597 176.000 0.035 0.000 0.901 285 Q CA 0.116 55.940 55.803 0.036 0.000 0.938 285 Q CB 0.253 29.008 28.738 0.028 0.000 1.081 285 Q HN 0.647 nan 8.270 nan 0.000 0.517 286 E N 1.275 121.499 120.200 0.040 0.000 2.436 286 E HA -0.076 4.274 4.350 0.000 0.000 0.262 286 E C 0.765 177.391 176.600 0.044 0.000 1.063 286 E CA 0.251 56.676 56.400 0.042 0.000 0.944 286 E CB 0.691 30.422 29.700 0.052 0.000 0.950 286 E HN 0.035 nan 8.360 nan 0.000 0.444 287 K N 0.672 121.096 120.400 0.041 0.000 1.973 287 K HA -0.057 4.263 4.320 0.000 0.000 0.212 287 K C 1.351 177.978 176.600 0.045 0.000 1.047 287 K CA 1.240 57.550 56.287 0.038 0.000 0.937 287 K CB -0.818 31.702 32.500 0.034 0.000 0.721 287 K HN 0.728 nan 8.250 nan 0.000 0.440 288 T N -2.279 112.309 114.554 0.057 0.000 2.918 288 T HA 0.535 4.885 4.350 0.000 0.000 0.283 288 T C 1.263 176.015 174.700 0.086 0.000 1.001 288 T CA -0.163 61.977 62.100 0.067 0.000 1.041 288 T CB 1.850 70.768 68.868 0.084 0.000 1.028 288 T HN 0.125 nan 8.240 nan 0.000 0.511 289 A N 1.502 124.374 122.820 0.087 0.000 1.969 289 A HA 0.022 4.342 4.320 0.000 0.000 0.218 289 A C 2.319 179.994 177.584 0.150 0.000 1.169 289 A CA 1.424 53.525 52.037 0.106 0.000 0.635 289 A CB -0.897 18.152 19.000 0.081 0.000 0.810 289 A HN 0.937 nan 8.150 nan 0.000 0.445 290 M N -0.562 119.122 119.600 0.140 0.000 2.175 290 M HA -0.145 4.335 4.480 0.000 0.000 0.264 290 M C 1.080 177.495 176.300 0.191 0.000 1.063 290 M CA 1.767 57.166 55.300 0.165 0.000 1.119 290 M CB -0.166 32.510 32.600 0.126 0.000 1.377 290 M HN 0.321 nan 8.290 nan 0.000 0.415 291 D N -0.519 119.965 120.400 0.141 0.000 2.144 291 D HA -0.122 4.518 4.640 0.000 0.000 0.200 291 D C 2.024 178.399 176.300 0.125 0.000 0.978 291 D CA 1.195 55.263 54.000 0.115 0.000 0.833 291 D CB -0.339 40.510 40.800 0.081 0.000 0.961 291 D HN 0.231 nan 8.370 nan 0.000 0.470 292 V N 0.993 120.992 119.914 0.142 0.000 2.295 292 V HA -0.231 3.889 4.120 0.000 0.000 0.246 292 V C 2.211 178.419 176.094 0.190 0.000 1.049 292 V CA 1.380 63.765 62.300 0.142 0.000 1.024 292 V CB -0.659 31.251 31.823 0.146 0.000 0.648 292 V HN 0.104 nan 8.190 nan 0.000 0.447 293 F N 0.508 120.530 119.950 0.120 0.000 2.126 293 F HA -0.192 4.335 4.527 0.000 0.000 0.299 293 F C 2.213 178.139 175.800 0.210 0.000 1.096 293 F CA 1.812 59.906 58.000 0.157 0.000 1.255 293 F CB -0.177 38.892 39.000 0.116 0.000 0.997 293 F HN -0.056 nan 8.300 nan 0.000 0.479 294 V N -0.335 119.687 119.914 0.179 0.000 2.261 294 V HA -0.361 3.759 4.120 0.000 0.000 0.246 294 V C 2.755 178.924 176.094 0.126 0.000 1.047 294 V CA 1.883 64.296 62.300 0.187 0.000 1.015 294 V CB -1.044 30.876 31.823 0.162 0.000 0.642 294 V HN 0.733 nan 8.190 nan 0.000 0.446 295 c N 0.732 119.367 118.600 0.059 0.000 2.403 295 c HA -0.196 4.374 4.570 0.000 0.000 0.277 295 c C 3.163 177.204 174.090 -0.082 0.000 1.248 295 c CA 2.289 58.617 56.329 -0.002 0.000 1.762 295 c CB -1.191 41.312 42.510 -0.012 0.000 2.014 295 c HN 0.807 nan 8.230 nan 0.000 0.486 296 T N -3.068 111.421 114.554 -0.108 0.000 2.901 296 T HA -0.092 4.258 4.350 0.000 0.000 0.252 296 T C 1.798 176.387 174.700 -0.184 0.000 1.035 296 T CA 1.282 63.265 62.100 -0.195 0.000 1.142 296 T CB -1.037 67.828 68.868 -0.005 0.000 0.869 296 T HN 0.531 nan 8.240 nan 0.000 0.442 297 Y N 1.353 121.349 120.300 -0.506 0.000 2.403 297 Y HA 0.140 4.690 4.550 0.000 0.000 0.291 297 Y C 0.892 176.285 175.900 -0.845 0.000 1.143 297 Y CA 0.367 58.005 58.100 -0.770 0.000 1.257 297 Y CB -0.302 37.279 38.460 -1.467 0.000 0.984 297 Y HN 0.317 nan 8.280 nan 0.000 0.550 298 F N -1.088 118.759 119.950 -0.172 0.000 2.698 298 F HA 0.219 4.746 4.527 0.000 0.000 0.304 298 F C 0.652 176.371 175.800 -0.135 0.000 1.108 298 F CA -0.445 57.466 58.000 -0.148 0.000 1.263 298 F CB -0.135 38.815 39.000 -0.085 0.000 1.013 298 F HN -0.187 nan 8.300 nan 0.000 0.532 299 M N 2.487 122.038 119.600 -0.082 0.000 2.248 299 M HA 0.291 4.771 4.480 0.000 0.000 0.337 299 M C -2.444 173.809 176.300 -0.079 0.000 1.121 299 M CA -1.228 54.006 55.300 -0.109 0.000 1.155 299 M CB 0.941 33.395 32.600 -0.244 0.000 1.514 299 M HN -0.171 nan 8.290 nan 0.000 0.452 300 P HA 0.208 nan 4.420 nan 0.000 0.274 300 P C -1.414 175.872 177.300 -0.024 0.000 1.246 300 P CA -0.383 62.701 63.100 -0.026 0.000 0.795 300 P CB 0.448 32.136 31.700 -0.019 0.000 1.006 301 A N 1.214 124.036 122.820 0.004 0.000 2.462 301 A HA 0.484 4.804 4.320 0.000 0.000 0.243 301 A C 0.534 178.125 177.584 0.011 0.000 1.076 301 A CA 0.053 52.101 52.037 0.018 0.000 0.773 301 A CB -0.597 18.434 19.000 0.052 0.000 1.010 301 A HN 0.591 nan 8.150 nan 0.000 0.493 302 A N 1.400 124.228 122.820 0.013 0.000 2.296 302 A HA 0.504 4.824 4.320 0.000 0.000 0.264 302 A C 0.511 178.088 177.584 -0.012 0.000 1.097 302 A CA -0.252 51.788 52.037 0.004 0.000 0.811 302 A CB 0.028 19.042 19.000 0.023 0.000 1.072 302 A HN 0.987 nan 8.150 nan 0.000 0.495 303 Q N 0.621 120.405 119.800 -0.028 0.000 2.281 303 Q HA 0.331 4.672 4.340 0.000 0.000 0.267 303 Q C -0.930 175.044 176.000 -0.044 0.000 1.053 303 Q CA 0.577 56.346 55.803 -0.056 0.000 0.905 303 Q CB -0.327 28.378 28.738 -0.055 0.000 1.195 303 Q HN 0.491 nan 8.270 nan 0.000 0.398 304 L N 7.627 128.819 121.223 -0.051 0.000 2.462 304 L HA 0.111 4.451 4.340 0.000 0.000 0.272 304 L C -1.341 175.506 176.870 -0.040 0.000 1.166 304 L CA -1.370 53.447 54.840 -0.038 0.000 0.880 304 L CB 0.459 42.506 42.059 -0.020 0.000 1.142 304 L HN 0.696 nan 8.230 nan 0.000 0.473 305 P HA -0.128 nan 4.420 nan 0.000 0.223 305 P C 0.570 177.855 177.300 -0.024 0.000 1.144 305 P CA 1.296 64.380 63.100 -0.027 0.000 0.783 305 P CB 0.142 31.828 31.700 -0.022 0.000 0.771 306 E N -1.888 118.295 120.200 -0.027 0.000 2.340 306 E HA -0.215 4.135 4.350 0.000 0.000 0.240 306 E C 0.171 176.762 176.600 -0.016 0.000 1.154 306 E CA 0.702 57.091 56.400 -0.019 0.000 0.717 306 E CB -2.693 26.999 29.700 -0.014 0.000 1.250 306 E HN 0.242 nan 8.360 nan 0.000 0.386 307 L N -1.769 119.440 121.223 -0.024 0.000 2.367 307 L HA 0.408 4.748 4.340 0.000 0.000 0.215 307 L C -1.358 175.508 176.870 -0.007 0.000 1.197 307 L CA -1.429 53.401 54.840 -0.016 0.000 0.836 307 L CB -0.296 41.748 42.059 -0.027 0.000 1.242 307 L HN 0.241 nan 8.230 nan 0.000 0.553 308 P HA -0.024 nan 4.420 nan 0.000 0.268 308 P C -0.786 176.523 177.300 0.015 0.000 1.205 308 P CA -0.032 63.075 63.100 0.012 0.000 0.771 308 P CB 0.299 32.012 31.700 0.020 0.000 0.858 309 D N 1.613 122.027 120.400 0.023 0.000 2.423 309 D HA 0.031 4.671 4.640 0.000 0.000 0.238 309 D C -0.496 175.836 176.300 0.053 0.000 1.142 309 D CA 0.418 54.438 54.000 0.033 0.000 0.884 309 D CB 0.716 41.539 40.800 0.038 0.000 1.199 309 D HN -0.073 nan 8.370 nan 0.000 0.438 310 V N 2.848 122.808 119.914 0.078 0.000 2.850 310 V HA 0.342 4.462 4.120 0.000 0.000 0.315 310 V C 0.317 176.529 176.094 0.196 0.000 1.064 310 V CA -0.824 61.559 62.300 0.137 0.000 0.979 310 V CB 1.928 33.836 31.823 0.142 0.000 1.039 310 V HN 0.461 nan 8.190 nan 0.000 0.452 311 E N 1.835 122.149 120.200 0.190 0.000 2.183 311 E HA 0.488 4.839 4.350 0.000 0.000 0.271 311 E C -0.639 175.972 176.600 0.019 0.000 0.919 311 E CA -0.686 55.782 56.400 0.113 0.000 0.781 311 E CB 2.181 31.913 29.700 0.054 0.000 1.140 311 E HN 0.505 nan 8.360 nan 0.000 0.402 312 L N 3.763 124.913 121.223 -0.121 0.000 2.543 312 L HA 0.012 4.352 4.340 0.000 0.000 0.285 312 L C -1.830 174.865 176.870 -0.291 0.000 1.236 312 L CA -1.148 53.425 54.840 -0.445 0.000 0.871 312 L CB -0.022 41.890 42.059 -0.245 0.000 1.121 312 L HN 0.160 nan 8.230 nan 0.000 0.501 313 P HA 0.041 nan 4.420 nan 0.000 0.263 313 P C -0.473 176.796 177.300 -0.052 0.000 1.601 313 P CA -0.188 62.821 63.100 -0.153 0.000 1.161 313 P CB -0.086 31.538 31.700 -0.125 0.000 1.730 314 T N 0.511 115.034 114.554 -0.053 0.000 3.316 314 T HA 0.530 4.880 4.350 0.000 0.000 0.341 314 T C -0.010 174.394 174.700 -0.492 0.000 1.397 314 T CA -0.627 61.471 62.100 -0.003 0.000 1.085 314 T CB -0.787 68.142 68.868 0.103 0.000 1.160 314 T HN 0.349 nan 8.240 nan 0.000 0.694 315 N N 0.313 118.440 118.700 -0.956 0.000 3.356 315 N HA 0.282 5.022 4.740 0.000 0.000 0.246 315 N C -0.198 174.847 175.510 -0.776 0.000 1.480 315 N CA -1.146 51.347 53.050 -0.928 0.000 0.877 315 N CB 0.602 38.850 38.487 -0.398 0.000 1.431 315 N HN -0.075 nan 8.380 nan 0.000 0.500 316 K N -0.497 119.641 120.400 -0.437 0.000 2.439 316 K HA 0.084 4.404 4.320 0.000 0.000 0.197 316 K C 0.190 176.738 176.600 -0.086 0.000 1.041 316 K CA 0.714 56.897 56.287 -0.173 0.000 0.970 316 K CB -0.324 32.118 32.500 -0.096 0.000 0.773 316 K HN 0.450 nan 8.250 nan 0.000 0.479 317 D N -0.067 120.267 120.400 -0.110 0.000 2.123 317 D HA -0.146 4.494 4.640 0.000 0.000 0.196 317 D C 1.508 177.797 176.300 -0.018 0.000 0.992 317 D CA 1.475 55.443 54.000 -0.055 0.000 0.833 317 D CB -0.262 40.503 40.800 -0.058 0.000 0.954 317 D HN 0.195 nan 8.370 nan 0.000 0.455 318 V N -1.525 118.384 119.914 -0.007 0.000 3.510 318 V HA -0.002 4.118 4.120 0.000 0.000 0.270 318 V C 1.597 177.728 176.094 0.062 0.000 1.201 318 V CA 0.377 62.700 62.300 0.038 0.000 1.166 318 V CB -1.071 30.792 31.823 0.067 0.000 0.825 318 V HN 0.118 nan 8.190 nan 0.000 0.484 319 c N 0.597 119.230 118.600 0.056 0.000 2.754 319 c HA 0.287 4.857 4.570 0.000 0.000 0.276 319 c C 0.627 174.739 174.090 0.036 0.000 1.264 319 c CA -0.523 55.845 56.329 0.065 0.000 1.700 319 c CB -1.314 41.248 42.510 0.087 0.000 1.885 319 c HN 0.534 nan 8.230 nan 0.000 0.607 320 D N 2.100 122.514 120.400 0.023 0.000 2.396 320 D HA 0.162 4.802 4.640 0.000 0.000 0.225 320 D C -1.708 174.601 176.300 0.016 0.000 1.121 320 D CA -0.959 53.050 54.000 0.015 0.000 0.853 320 D CB 1.248 42.053 40.800 0.008 0.000 1.043 320 D HN 0.124 nan 8.370 nan 0.000 0.500 321 P HA -0.082 nan 4.420 nan 0.000 0.221 321 P C 1.478 178.785 177.300 0.011 0.000 1.145 321 P CA 0.644 63.752 63.100 0.013 0.000 0.795 321 P CB 0.470 32.177 31.700 0.011 0.000 0.775 322 G N -0.150 108.656 108.800 0.009 0.000 2.396 322 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 322 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 322 G C 0.377 175.282 174.900 0.007 0.000 1.166 322 G CA 0.144 45.248 45.100 0.007 0.000 0.793 322 G HN 0.415 nan 8.290 nan 0.000 0.533 323 N N 0.025 118.730 118.700 0.007 0.000 2.511 323 N HA 0.356 5.096 4.740 0.000 0.000 0.249 323 N C 0.311 175.829 175.510 0.013 0.000 0.971 323 N CA -0.077 52.977 53.050 0.007 0.000 0.938 323 N CB 1.618 40.106 38.487 0.003 0.000 1.131 323 N HN -0.032 nan 8.380 nan 0.000 0.505 324 T N -1.508 113.056 114.554 0.016 0.000 3.144 324 T HA 0.037 4.387 4.350 0.000 0.000 0.249 324 T C 1.457 176.174 174.700 0.029 0.000 1.089 324 T CA -0.063 62.052 62.100 0.025 0.000 0.989 324 T CB -0.067 68.817 68.868 0.025 0.000 0.992 324 T HN 0.368 nan 8.240 nan 0.000 0.540 325 K N 2.053 122.464 120.400 0.019 0.000 2.049 325 K HA -0.166 4.154 4.320 0.000 0.000 0.219 325 K C 1.900 178.523 176.600 0.037 0.000 1.056 325 K CA 2.168 58.465 56.287 0.017 0.000 0.946 325 K CB -1.272 31.230 32.500 0.005 0.000 0.723 325 K HN 0.279 nan 8.250 nan 0.000 0.453 326 V N 0.836 120.772 119.914 0.038 0.000 2.380 326 V HA -0.317 3.803 4.120 0.000 0.000 0.251 326 V C 2.411 178.565 176.094 0.100 0.000 1.063 326 V CA 2.312 64.645 62.300 0.055 0.000 1.055 326 V CB -0.509 31.331 31.823 0.028 0.000 0.657 326 V HN 0.393 nan 8.190 nan 0.000 0.455 327 M N -0.621 119.033 119.600 0.091 0.000 2.123 327 M HA -0.135 4.345 4.480 0.000 0.000 0.263 327 M C 2.060 178.453 176.300 0.155 0.000 1.069 327 M CA 1.720 57.097 55.300 0.129 0.000 1.133 327 M CB -0.640 32.012 32.600 0.086 0.000 1.356 327 M HN 0.323 nan 8.290 nan 0.000 0.415 328 D N 0.657 121.118 120.400 0.101 0.000 2.097 328 D HA -0.172 4.468 4.640 0.000 0.000 0.195 328 D C 1.811 178.186 176.300 0.125 0.000 0.989 328 D CA 1.360 55.414 54.000 0.089 0.000 0.827 328 D CB -0.359 40.466 40.800 0.041 0.000 0.966 328 D HN 0.304 nan 8.370 nan 0.000 0.456 329 K N -0.299 120.171 120.400 0.117 0.000 2.063 329 K HA -0.235 4.085 4.320 0.000 0.000 0.208 329 K C 2.287 179.016 176.600 0.214 0.000 1.048 329 K CA 1.049 57.425 56.287 0.149 0.000 0.928 329 K CB -0.302 32.265 32.500 0.110 0.000 0.713 329 K HN 0.114 nan 8.250 nan 0.000 0.442 330 Y N 1.714 122.071 120.300 0.094 0.000 2.200 330 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 330 Y C 2.390 178.339 175.900 0.083 0.000 1.137 330 Y CA 2.261 60.408 58.100 0.079 0.000 1.163 330 Y CB -0.838 37.654 38.460 0.053 0.000 0.988 330 Y HN 0.322 nan 8.280 nan 0.000 0.518 331 T N -1.479 113.047 114.554 -0.045 0.000 2.684 331 T HA -0.292 4.058 4.350 0.000 0.000 0.267 331 T C 1.846 176.491 174.700 -0.093 0.000 1.036 331 T CA 1.549 63.575 62.100 -0.124 0.000 1.148 331 T CB -1.411 67.472 68.868 0.025 0.000 0.863 331 T HN 0.389 nan 8.240 nan 0.000 0.436 332 F N 2.799 122.686 119.950 -0.105 0.000 2.069 332 F HA -0.065 4.462 4.527 0.000 0.000 0.298 332 F C 2.491 178.233 175.800 -0.096 0.000 1.113 332 F CA 1.849 59.804 58.000 -0.075 0.000 1.214 332 F CB -0.372 38.606 39.000 -0.037 0.000 0.978 332 F HN 0.034 nan 8.300 nan 0.000 0.474 333 E N 0.363 120.522 120.200 -0.069 0.000 2.085 333 E HA -0.224 4.126 4.350 0.000 0.000 0.194 333 E C 2.220 178.666 176.600 -0.257 0.000 0.994 333 E CA 1.375 57.679 56.400 -0.160 0.000 0.801 333 E CB -0.972 28.733 29.700 0.009 0.000 0.743 333 E HN 0.460 nan 8.360 nan 0.000 0.453 334 L N 0.859 121.868 121.223 -0.356 0.000 2.072 334 L HA -0.071 4.270 4.340 0.000 0.000 0.205 334 L C 2.197 178.926 176.870 -0.235 0.000 1.079 334 L CA 1.533 56.171 54.840 -0.335 0.000 0.752 334 L CB -0.421 41.298 42.059 -0.566 0.000 0.906 334 L HN -0.091 nan 8.230 nan 0.000 0.436 335 S N 0.145 115.693 115.700 -0.253 0.000 2.368 335 S HA -0.181 4.289 4.470 0.000 0.000 0.224 335 S C 1.835 176.305 174.600 -0.217 0.000 1.029 335 S CA 1.430 59.516 58.200 -0.191 0.000 0.988 335 S CB -0.434 62.670 63.200 -0.160 0.000 0.838 335 S HN 0.615 nan 8.310 nan 0.000 0.462 336 R N 1.654 121.935 120.500 -0.365 0.000 2.316 336 R HA 0.049 4.389 4.340 0.000 0.000 0.202 336 R C 1.514 177.696 176.300 -0.197 0.000 1.029 336 R CA 1.061 56.954 56.100 -0.344 0.000 1.018 336 R CB -0.187 29.749 30.300 -0.606 0.000 0.888 336 R HN 0.386 nan 8.270 nan 0.000 0.471 337 R N -1.050 119.356 120.500 -0.157 0.000 2.509 337 R HA 0.241 4.581 4.340 0.000 0.000 0.297 337 R C -0.670 175.606 176.300 -0.041 0.000 0.951 337 R CA -0.177 55.871 56.100 -0.086 0.000 1.103 337 R CB 0.252 30.506 30.300 -0.078 0.000 1.283 337 R HN -0.099 nan 8.270 nan 0.000 0.534 338 T N 1.343 115.873 114.554 -0.041 0.000 2.788 338 T HA 0.102 4.452 4.350 0.000 0.000 0.296 338 T C -1.351 173.370 174.700 0.034 0.000 1.009 338 T CA -0.517 61.580 62.100 -0.004 0.000 0.949 338 T CB 0.752 69.608 68.868 -0.020 0.000 0.946 338 T HN 0.238 nan 8.240 nan 0.000 0.453 339 H N 4.099 123.144 119.070 -0.041 0.000 3.330 339 H HA 0.521 5.077 4.556 0.000 0.000 0.260 339 H C -0.813 174.483 175.328 -0.054 0.000 1.439 339 H CA -0.608 55.416 56.048 -0.040 0.000 1.540 339 H CB -0.582 29.159 29.762 -0.034 0.000 1.698 339 H HN 0.320 nan 8.280 nan 0.000 0.516 340 L N 7.021 128.097 121.223 -0.246 0.000 2.505 340 L HA 0.485 4.825 4.340 0.000 0.000 0.259 340 L C -2.756 174.039 176.870 -0.125 0.000 0.952 340 L CA -1.927 52.744 54.840 -0.282 0.000 0.840 340 L CB 2.323 44.293 42.059 -0.148 0.000 1.358 340 L HN 0.359 nan 8.230 nan 0.000 0.409 341 P HA 0.118 nan 4.420 nan 0.000 0.274 341 P C 0.004 177.410 177.300 0.177 0.000 1.237 341 P CA -0.118 63.030 63.100 0.081 0.000 0.793 341 P CB 0.774 32.554 31.700 0.133 0.000 0.977 342 E N 1.679 121.950 120.200 0.119 0.000 2.171 342 E HA -0.149 4.201 4.350 0.000 0.000 0.197 342 E C 1.414 178.115 176.600 0.167 0.000 0.997 342 E CA 1.908 58.375 56.400 0.112 0.000 0.810 342 E CB -0.436 29.299 29.700 0.059 0.000 0.738 342 E HN 0.282 nan 8.360 nan 0.000 0.467 343 V N -1.453 118.577 119.914 0.194 0.000 2.490 343 V HA -0.186 3.934 4.120 0.000 0.000 0.250 343 V C 2.286 178.473 176.094 0.154 0.000 1.061 343 V CA 1.599 63.999 62.300 0.166 0.000 1.064 343 V CB -1.161 30.695 31.823 0.056 0.000 0.670 343 V HN 0.020 nan 8.190 nan 0.000 0.461 344 F N 0.292 120.347 119.950 0.174 0.000 2.128 344 F HA 0.117 4.644 4.527 0.000 0.000 0.295 344 F C 2.255 178.219 175.800 0.273 0.000 1.100 344 F CA 1.661 59.844 58.000 0.305 0.000 1.260 344 F CB -0.481 38.674 39.000 0.258 0.000 1.009 344 F HN 0.028 nan 8.300 nan 0.000 0.476 345 L N -0.864 120.572 121.223 0.354 0.000 1.989 345 L HA -0.268 4.072 4.340 0.000 0.000 0.211 345 L C 2.491 179.395 176.870 0.056 0.000 1.071 345 L CA 1.547 56.490 54.840 0.172 0.000 0.749 345 L CB -0.858 41.260 42.059 0.097 0.000 0.890 345 L HN 0.054 nan 8.230 nan 0.000 0.431 346 S N -0.716 115.002 115.700 0.031 0.000 2.399 346 S HA -0.221 4.249 4.470 0.000 0.000 0.231 346 S C 1.936 176.497 174.600 -0.066 0.000 1.022 346 S CA 1.304 59.458 58.200 -0.076 0.000 0.983 346 S CB -0.155 62.931 63.200 -0.190 0.000 0.803 346 S HN 0.310 nan 8.310 nan 0.000 0.480 347 K N 0.679 121.078 120.400 -0.002 0.000 2.103 347 K HA 0.024 4.344 4.320 0.000 0.000 0.204 347 K C 1.991 178.474 176.600 -0.196 0.000 1.052 347 K CA 1.012 57.275 56.287 -0.039 0.000 0.945 347 K CB -0.182 32.344 32.500 0.043 0.000 0.722 347 K HN 0.224 nan 8.250 nan 0.000 0.443 348 V N 0.864 120.581 119.914 -0.329 0.000 2.878 348 V HA -0.040 4.080 4.120 0.000 0.000 0.250 348 V C 1.843 177.802 176.094 -0.226 0.000 1.075 348 V CA 0.795 62.776 62.300 -0.533 0.000 1.096 348 V CB -0.020 31.241 31.823 -0.937 0.000 0.724 348 V HN 0.292 nan 8.190 nan 0.000 0.467 349 L N -0.067 121.089 121.223 -0.112 0.000 2.072 349 L HA -0.118 4.222 4.340 0.000 0.000 0.205 349 L C 2.597 179.448 176.870 -0.032 0.000 1.079 349 L CA 2.041 56.866 54.840 -0.026 0.000 0.752 349 L CB -0.557 41.502 42.059 -0.001 0.000 0.906 349 L HN 0.423 nan 8.230 nan 0.000 0.436 350 E N 0.642 120.803 120.200 -0.064 0.000 2.033 350 E HA -0.239 4.111 4.350 0.000 0.000 0.199 350 E C -0.669 175.901 176.600 -0.050 0.000 1.011 350 E CA 2.026 58.391 56.400 -0.057 0.000 0.815 350 E CB -0.789 28.868 29.700 -0.071 0.000 0.755 350 E HN 0.322 nan 8.360 nan 0.000 0.451 351 P HA -0.046 nan 4.420 nan 0.000 0.225 351 P C 1.176 178.441 177.300 -0.058 0.000 1.156 351 P CA 1.165 64.227 63.100 -0.063 0.000 0.787 351 P CB 0.023 31.675 31.700 -0.079 0.000 0.802 352 T N 0.557 115.078 114.554 -0.055 0.000 2.851 352 T HA 0.034 4.384 4.350 0.000 0.000 0.262 352 T C 1.940 176.626 174.700 -0.022 0.000 1.043 352 T CA 0.834 62.913 62.100 -0.035 0.000 1.140 352 T CB -0.595 68.269 68.868 -0.006 0.000 0.872 352 T HN 0.046 nan 8.240 nan 0.000 0.446 353 L N 0.837 122.061 121.223 0.002 0.000 2.093 353 L HA -0.020 4.320 4.340 0.000 0.000 0.208 353 L C 2.705 179.569 176.870 -0.009 0.000 1.085 353 L CA 1.233 56.079 54.840 0.010 0.000 0.755 353 L CB -0.470 41.613 42.059 0.041 0.000 0.904 353 L HN 0.229 nan 8.230 nan 0.000 0.435 354 K N -0.141 120.247 120.400 -0.021 0.000 2.057 354 K HA -0.199 4.121 4.320 0.000 0.000 0.207 354 K C 2.342 178.915 176.600 -0.045 0.000 1.049 354 K CA 1.622 57.892 56.287 -0.028 0.000 0.931 354 K CB -0.039 32.443 32.500 -0.031 0.000 0.714 354 K HN 0.051 nan 8.250 nan 0.000 0.440 355 S N 0.714 116.380 115.700 -0.056 0.000 2.399 355 S HA -0.063 4.407 4.470 0.000 0.000 0.231 355 S C 1.850 176.380 174.600 -0.117 0.000 1.022 355 S CA 0.862 59.015 58.200 -0.079 0.000 0.983 355 S CB -0.161 62.995 63.200 -0.072 0.000 0.803 355 S HN 0.347 nan 8.310 nan 0.000 0.480 356 L N 0.565 121.730 121.223 -0.096 0.000 2.156 356 L HA 0.031 4.371 4.340 0.000 0.000 0.208 356 L C 2.718 179.511 176.870 -0.128 0.000 1.095 356 L CA 0.988 55.754 54.840 -0.123 0.000 0.770 356 L CB -0.897 41.164 42.059 0.003 0.000 0.914 356 L HN 0.454 nan 8.230 nan 0.000 0.439 357 G N -0.152 108.614 108.800 -0.058 0.000 2.422 357 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 357 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 357 G C 1.297 176.154 174.900 -0.071 0.000 1.146 357 G CA 0.313 45.397 45.100 -0.027 0.000 0.769 357 G HN 0.432 nan 8.290 nan 0.000 0.547 358 E N -0.664 119.471 120.200 -0.109 0.000 2.396 358 E HA -0.089 4.261 4.350 0.000 0.000 0.200 358 E C 1.652 178.151 176.600 -0.167 0.000 1.023 358 E CA 0.277 56.609 56.400 -0.113 0.000 0.857 358 E CB -0.170 29.465 29.700 -0.109 0.000 0.775 358 E HN 0.385 nan 8.360 nan 0.000 0.525 359 c N -0.141 118.280 118.600 -0.299 0.000 2.673 359 c HA 0.118 4.689 4.570 0.000 0.000 0.274 359 c C 2.095 176.098 174.090 -0.145 0.000 1.276 359 c CA -0.538 55.512 56.329 -0.465 0.000 1.701 359 c CB -1.319 40.350 42.510 -1.402 0.000 1.836 359 c HN 0.609 nan 8.230 nan 0.000 0.596 360 c N -0.103 118.488 118.600 -0.015 0.000 3.096 360 c HA 0.137 4.707 4.570 0.000 0.000 0.284 360 c C 1.881 176.004 174.090 0.055 0.000 1.379 360 c CA 1.218 57.606 56.329 0.097 0.000 1.686 360 c CB -1.288 41.273 42.510 0.086 0.000 2.129 360 c HN 0.609 nan 8.230 nan 0.000 0.586 361 D N 1.565 121.978 120.400 0.022 0.000 2.671 361 D HA 0.459 5.099 4.640 0.000 0.000 0.228 361 D C -0.102 176.199 176.300 0.003 0.000 1.102 361 D CA 0.650 54.658 54.000 0.013 0.000 1.044 361 D CB -0.633 40.170 40.800 0.006 0.000 1.113 361 D HN 0.477 nan 8.370 nan 0.000 0.480 362 V N -5.167 114.754 119.914 0.010 0.000 3.160 362 V HA 0.899 5.019 4.120 0.000 0.000 0.310 362 V C 1.595 177.697 176.094 0.012 0.000 1.181 362 V CA 0.043 62.343 62.300 0.001 0.000 1.047 362 V CB 1.037 32.849 31.823 -0.018 0.000 1.068 362 V HN 0.364 nan 8.190 nan 0.000 0.441 363 E N 0.285 120.489 120.200 0.006 0.000 2.086 363 E HA -0.234 4.116 4.350 0.000 0.000 0.205 363 E C 0.657 177.269 176.600 0.021 0.000 1.027 363 E CA 2.577 58.983 56.400 0.010 0.000 0.830 363 E CB -0.450 29.253 29.700 0.006 0.000 0.751 363 E HN 1.166 nan 8.360 nan 0.000 0.456 364 D N -3.216 117.202 120.400 0.030 0.000 2.591 364 D HA 0.394 5.034 4.640 0.000 0.000 0.222 364 D C 0.433 176.785 176.300 0.086 0.000 1.360 364 D CA 0.289 54.318 54.000 0.048 0.000 0.967 364 D CB 1.401 42.223 40.800 0.037 0.000 1.456 364 D HN -0.028 nan 8.370 nan 0.000 0.588 365 S N 1.128 116.910 115.700 0.136 0.000 2.348 365 S HA -0.151 4.319 4.470 0.000 0.000 0.221 365 S C 1.708 176.520 174.600 0.353 0.000 1.033 365 S CA 1.270 59.651 58.200 0.302 0.000 1.010 365 S CB -0.242 63.175 63.200 0.362 0.000 0.891 365 S HN 0.654 nan 8.310 nan 0.000 0.442 366 T N 1.268 115.918 114.554 0.161 0.000 3.816 366 T HA 0.067 4.417 4.350 0.000 0.000 0.256 366 T C 0.566 175.326 174.700 0.100 0.000 1.117 366 T CA 1.029 63.187 62.100 0.096 0.000 0.973 366 T CB -0.695 68.185 68.868 0.020 0.000 1.070 366 T HN 0.407 nan 8.240 nan 0.000 0.604 367 T N -1.799 112.835 114.554 0.132 0.000 3.304 367 T HA 0.079 4.429 4.350 0.000 0.000 0.269 367 T C 1.877 176.622 174.700 0.075 0.000 0.895 367 T CA 0.203 62.351 62.100 0.079 0.000 0.948 367 T CB -0.726 68.171 68.868 0.048 0.000 1.242 367 T HN 0.501 nan 8.240 nan 0.000 0.522 368 c N 1.561 120.209 118.600 0.080 0.000 2.473 368 c HA 0.009 4.579 4.570 0.000 0.000 0.279 368 c C 2.198 176.257 174.090 -0.053 0.000 1.250 368 c CA 0.801 57.111 56.329 -0.032 0.000 1.713 368 c CB -1.581 40.851 42.510 -0.130 0.000 2.066 368 c HN 0.542 nan 8.230 nan 0.000 0.474 369 F N 1.999 121.937 119.950 -0.021 0.000 2.161 369 F HA -0.118 4.409 4.527 0.000 0.000 0.300 369 F C 2.438 178.224 175.800 -0.023 0.000 1.089 369 F CA 1.909 59.893 58.000 -0.026 0.000 1.282 369 F CB -0.872 38.109 39.000 -0.030 0.000 1.010 369 F HN 0.361 nan 8.300 nan 0.000 0.485 370 N N 0.227 119.030 118.700 0.172 0.000 2.166 370 N HA -0.153 4.587 4.740 0.000 0.000 0.186 370 N C 2.005 177.543 175.510 0.048 0.000 1.019 370 N CA 1.483 54.586 53.050 0.089 0.000 0.856 370 N CB -0.451 38.076 38.487 0.066 0.000 0.993 370 N HN 0.331 nan 8.380 nan 0.000 0.426 371 A N 0.855 123.692 122.820 0.028 0.000 1.975 371 A HA -0.030 4.290 4.320 0.000 0.000 0.215 371 A C 2.184 179.759 177.584 -0.014 0.000 1.170 371 A CA 0.843 52.882 52.037 0.002 0.000 0.656 371 A CB -0.095 18.900 19.000 -0.008 0.000 0.821 371 A HN 0.198 nan 8.150 nan 0.000 0.449 372 K N -0.441 119.938 120.400 -0.035 0.000 2.098 372 K HA 0.029 4.349 4.320 0.000 0.000 0.203 372 K C 2.059 178.643 176.600 -0.026 0.000 1.051 372 K CA 1.026 57.277 56.287 -0.060 0.000 0.957 372 K CB -0.540 31.873 32.500 -0.144 0.000 0.738 372 K HN 0.291 nan 8.250 nan 0.000 0.447 373 G N 1.971 110.777 108.800 0.010 0.000 2.649 373 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 373 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 373 G C -1.011 173.899 174.900 0.016 0.000 1.189 373 G CA 1.186 46.304 45.100 0.030 0.000 0.777 373 G HN 0.371 nan 8.290 nan 0.000 0.602 374 P HA -0.013 nan 4.420 nan 0.000 0.217 374 P C 2.077 179.384 177.300 0.012 0.000 1.150 374 P CA 0.499 63.609 63.100 0.016 0.000 0.832 374 P CB -0.001 31.708 31.700 0.015 0.000 0.787 375 L N -0.459 120.766 121.223 0.003 0.000 1.961 375 L HA -0.118 4.222 4.340 0.000 0.000 0.210 375 L C 2.357 179.229 176.870 0.004 0.000 1.072 375 L CA 2.011 56.851 54.840 0.001 0.000 0.749 375 L CB -1.879 40.173 42.059 -0.011 0.000 0.889 375 L HN 0.055 nan 8.230 nan 0.000 0.432 376 L N -2.436 118.783 121.223 -0.006 0.000 2.376 376 L HA -0.053 4.287 4.340 0.000 0.000 0.219 376 L C 2.662 179.542 176.870 0.017 0.000 1.133 376 L CA 1.320 56.158 54.840 -0.003 0.000 0.816 376 L CB -1.001 41.043 42.059 -0.025 0.000 0.933 376 L HN 0.166 nan 8.230 nan 0.000 0.449 377 K N 1.763 122.175 120.400 0.020 0.000 2.062 377 K HA -0.148 4.172 4.320 0.000 0.000 0.205 377 K C 2.220 178.850 176.600 0.050 0.000 1.051 377 K CA 1.704 58.014 56.287 0.038 0.000 0.941 377 K CB -0.673 31.846 32.500 0.032 0.000 0.719 377 K HN 0.550 nan 8.250 nan 0.000 0.440 378 K N 0.411 120.835 120.400 0.041 0.000 2.097 378 K HA -0.145 4.175 4.320 0.000 0.000 0.205 378 K C 2.096 178.732 176.600 0.059 0.000 1.050 378 K CA 1.586 57.900 56.287 0.045 0.000 0.938 378 K CB -0.025 32.495 32.500 0.033 0.000 0.718 378 K HN 0.612 nan 8.250 nan 0.000 0.442 379 E N 0.548 120.781 120.200 0.056 0.000 2.072 379 E HA -0.184 4.166 4.350 0.000 0.000 0.190 379 E C 1.991 178.659 176.600 0.113 0.000 0.982 379 E CA 0.869 57.313 56.400 0.073 0.000 0.803 379 E CB -0.071 29.655 29.700 0.043 0.000 0.755 379 E HN 0.158 nan 8.360 nan 0.000 0.453 380 L N 1.344 122.623 121.223 0.093 0.000 1.976 380 L HA -0.220 4.120 4.340 0.000 0.000 0.209 380 L C 2.496 179.475 176.870 0.182 0.000 1.071 380 L CA 2.308 57.223 54.840 0.125 0.000 0.746 380 L CB -0.706 41.419 42.059 0.109 0.000 0.890 380 L HN 0.133 nan 8.230 nan 0.000 0.432 381 S N -2.116 113.663 115.700 0.132 0.000 2.383 381 S HA -0.237 4.233 4.470 0.000 0.000 0.229 381 S C 2.213 176.880 174.600 0.112 0.000 1.030 381 S CA 1.566 59.833 58.200 0.113 0.000 1.002 381 S CB -1.059 62.188 63.200 0.079 0.000 0.829 381 S HN 0.553 nan 8.310 nan 0.000 0.467 382 S N 0.566 116.335 115.700 0.115 0.000 2.356 382 S HA -0.093 4.377 4.470 0.000 0.000 0.223 382 S C 1.504 176.176 174.600 0.121 0.000 1.032 382 S CA 1.242 59.500 58.200 0.096 0.000 1.005 382 S CB -0.841 62.413 63.200 0.090 0.000 0.867 382 S HN 0.632 nan 8.310 nan 0.000 0.449 383 F N 2.056 122.033 119.950 0.045 0.000 2.069 383 F HA -0.045 4.482 4.527 0.000 0.000 0.298 383 F C 1.915 177.753 175.800 0.063 0.000 1.113 383 F CA 1.789 59.830 58.000 0.068 0.000 1.214 383 F CB -0.474 38.577 39.000 0.084 0.000 0.978 383 F HN 0.219 nan 8.300 nan 0.000 0.474 384 I N 0.392 121.122 120.570 0.266 0.000 2.208 384 I HA -0.336 3.834 4.170 0.000 0.000 0.245 384 I C 2.066 178.143 176.117 -0.067 0.000 1.097 384 I CA 1.580 62.939 61.300 0.099 0.000 1.363 384 I CB -0.681 37.404 38.000 0.141 0.000 1.051 384 I HN 0.202 nan 8.210 nan 0.000 0.413 385 D N 0.917 121.299 120.400 -0.028 0.000 2.084 385 D HA -0.221 4.420 4.640 0.000 0.000 0.194 385 D C 2.075 178.311 176.300 -0.106 0.000 0.990 385 D CA 1.344 55.313 54.000 -0.051 0.000 0.826 385 D CB -0.270 40.521 40.800 -0.014 0.000 0.971 385 D HN 0.105 nan 8.370 nan 0.000 0.453 386 K N 1.017 121.342 120.400 -0.125 0.000 2.152 386 K HA -0.075 4.245 4.320 0.000 0.000 0.206 386 K C 1.926 178.386 176.600 -0.233 0.000 1.048 386 K CA 1.607 57.803 56.287 -0.152 0.000 0.933 386 K CB -0.778 31.639 32.500 -0.139 0.000 0.721 386 K HN 0.139 nan 8.250 nan 0.000 0.447 387 G N 0.094 108.668 108.800 -0.377 0.000 2.404 387 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 387 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 387 G C 1.415 175.989 174.900 -0.543 0.000 1.174 387 G CA 0.598 45.335 45.100 -0.605 0.000 0.780 387 G HN 0.441 nan 8.290 nan 0.000 0.537 388 Q N -0.338 119.251 119.800 -0.351 0.000 2.224 388 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 388 Q C 2.361 178.277 176.000 -0.140 0.000 0.970 388 Q CA 1.058 56.716 55.803 -0.243 0.000 0.865 388 Q CB -0.031 28.622 28.738 -0.141 0.000 0.922 388 Q HN 0.685 nan 8.270 nan 0.000 0.445 389 E N 0.611 120.739 120.200 -0.120 0.000 2.107 389 E HA -0.156 4.194 4.350 0.000 0.000 0.191 389 E C 1.860 178.443 176.600 -0.027 0.000 0.982 389 E CA 0.485 56.853 56.400 -0.054 0.000 0.809 389 E CB 0.069 29.736 29.700 -0.054 0.000 0.756 389 E HN 0.344 nan 8.360 nan 0.000 0.459 390 L N 0.192 121.375 121.223 -0.066 0.000 2.083 390 L HA -0.177 4.163 4.340 0.000 0.000 0.209 390 L C 2.351 179.298 176.870 0.129 0.000 1.083 390 L CA 0.798 55.649 54.840 0.017 0.000 0.752 390 L CB -0.146 41.922 42.059 0.016 0.000 0.899 390 L HN 0.315 nan 8.230 nan 0.000 0.433 391 c N -0.106 118.500 118.600 0.009 0.000 2.791 391 c HA 0.401 4.971 4.570 0.000 0.000 0.270 391 c C 1.523 175.659 174.090 0.077 0.000 1.257 391 c CA -1.200 55.140 56.329 0.019 0.000 1.699 391 c CB -1.210 41.208 42.510 -0.153 0.000 1.904 391 c HN 0.390 nan 8.230 nan 0.000 0.603 392 A N 1.514 124.390 122.820 0.093 0.000 2.566 392 A HA 0.250 4.570 4.320 0.000 0.000 0.245 392 A C 0.820 178.539 177.584 0.226 0.000 1.056 392 A CA 0.879 52.996 52.037 0.133 0.000 0.757 392 A CB -0.028 19.032 19.000 0.102 0.000 0.979 392 A HN 0.705 nan 8.150 nan 0.000 0.508 393 D N -0.239 120.273 120.400 0.187 0.000 2.653 393 D HA -0.292 4.348 4.640 0.000 0.000 0.184 393 D C 0.543 176.908 176.300 0.108 0.000 0.993 393 D CA 2.236 56.356 54.000 0.199 0.000 1.027 393 D CB -1.608 39.373 40.800 0.301 0.000 1.089 393 D HN 0.860 nan 8.370 nan 0.000 0.447 394 Y N 1.911 122.096 120.300 -0.193 0.000 2.145 394 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 394 Y C 2.534 178.316 175.900 -0.197 0.000 1.145 394 Y CA 3.019 60.786 58.100 -0.554 0.000 1.148 394 Y CB -0.088 38.034 38.460 -0.563 0.000 0.981 394 Y HN 0.172 nan 8.280 nan 0.000 0.507 395 S N -0.933 114.708 115.700 -0.097 0.000 2.470 395 S HA -0.070 4.400 4.470 0.000 0.000 0.225 395 S C 1.399 175.929 174.600 -0.117 0.000 1.006 395 S CA 0.967 59.099 58.200 -0.114 0.000 0.934 395 S CB -0.227 63.063 63.200 0.151 0.000 0.778 395 S HN 0.525 nan 8.310 nan 0.000 0.517 396 E N 1.822 121.979 120.200 -0.070 0.000 2.230 396 E HA 0.213 4.563 4.350 0.000 0.000 0.192 396 E C 0.549 177.116 176.600 -0.054 0.000 0.987 396 E CA 0.435 56.799 56.400 -0.059 0.000 0.841 396 E CB 0.034 29.717 29.700 -0.030 0.000 0.783 396 E HN 0.546 nan 8.360 nan 0.000 0.481 397 N N -0.017 118.649 118.700 -0.057 0.000 2.815 397 N HA 0.242 4.982 4.740 0.000 0.000 0.315 397 N C -0.379 175.107 175.510 -0.039 0.000 1.320 397 N CA -0.284 52.754 53.050 -0.021 0.000 0.846 397 N CB 1.127 39.640 38.487 0.044 0.000 1.344 397 N HN -0.012 nan 8.380 nan 0.000 0.593 398 T N -1.895 112.669 114.554 0.016 0.000 2.910 398 T HA 0.188 4.538 4.350 0.000 0.000 0.293 398 T C 1.238 176.026 174.700 0.147 0.000 1.015 398 T CA -0.534 61.597 62.100 0.051 0.000 1.094 398 T CB 0.393 69.295 68.868 0.057 0.000 0.968 398 T HN 0.333 nan 8.240 nan 0.000 0.521 399 F N 2.347 122.314 119.950 0.028 0.000 2.141 399 F HA -0.180 4.347 4.527 0.000 0.000 0.300 399 F C 2.449 178.363 175.800 0.190 0.000 1.079 399 F CA 2.200 60.299 58.000 0.165 0.000 1.264 399 F CB -1.091 38.001 39.000 0.152 0.000 1.011 399 F HN 0.744 nan 8.300 nan 0.000 0.487 400 T N -0.835 113.787 114.554 0.114 0.000 2.737 400 T HA -0.205 4.145 4.350 0.000 0.000 0.265 400 T C 1.724 176.397 174.700 -0.044 0.000 1.038 400 T CA 1.555 63.650 62.100 -0.010 0.000 1.144 400 T CB -0.295 68.598 68.868 0.041 0.000 0.866 400 T HN 0.220 nan 8.240 nan 0.000 0.434 401 E N 0.450 120.658 120.200 0.014 0.000 2.150 401 E HA -0.122 4.228 4.350 0.000 0.000 0.193 401 E C 1.807 178.418 176.600 0.019 0.000 0.985 401 E CA 0.895 57.300 56.400 0.009 0.000 0.814 401 E CB -0.459 29.258 29.700 0.028 0.000 0.752 401 E HN 0.636 nan 8.360 nan 0.000 0.466 402 Y N 1.309 121.559 120.300 -0.082 0.000 2.114 402 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 402 Y C 1.745 177.578 175.900 -0.111 0.000 1.143 402 Y CA 2.117 60.174 58.100 -0.072 0.000 1.135 402 Y CB -0.308 38.129 38.460 -0.040 0.000 0.980 402 Y HN -0.066 nan 8.280 nan 0.000 0.499 403 K N 0.358 120.388 120.400 -0.616 0.000 2.097 403 K HA -0.211 4.109 4.320 0.000 0.000 0.206 403 K C 2.270 178.652 176.600 -0.363 0.000 1.049 403 K CA 1.648 57.533 56.287 -0.669 0.000 0.933 403 K CB -0.198 31.982 32.500 -0.534 0.000 0.717 403 K HN 0.298 nan 8.250 nan 0.000 0.442 404 K N 1.621 121.886 120.400 -0.225 0.000 2.009 404 K HA -0.190 4.130 4.320 0.000 0.000 0.210 404 K C 1.883 178.414 176.600 -0.114 0.000 1.049 404 K CA 1.664 57.872 56.287 -0.132 0.000 0.929 404 K CB 0.087 32.539 32.500 -0.080 0.000 0.714 404 K HN -0.004 nan 8.250 nan 0.000 0.440 405 K N 0.447 120.791 120.400 -0.092 0.000 2.057 405 K HA -0.164 4.156 4.320 0.000 0.000 0.207 405 K C 2.152 178.705 176.600 -0.078 0.000 1.049 405 K CA 1.188 57.445 56.287 -0.050 0.000 0.931 405 K CB -0.274 32.233 32.500 0.012 0.000 0.714 405 K HN 0.113 nan 8.250 nan 0.000 0.440 406 L N 1.446 122.566 121.223 -0.172 0.000 2.013 406 L HA -0.209 4.131 4.340 0.000 0.000 0.212 406 L C 2.227 179.017 176.870 -0.133 0.000 1.073 406 L CA 1.996 56.723 54.840 -0.187 0.000 0.753 406 L CB -0.785 41.007 42.059 -0.445 0.000 0.890 406 L HN 0.146 nan 8.230 nan 0.000 0.432 407 A N -0.836 121.894 122.820 -0.150 0.000 1.865 407 A HA -0.206 4.114 4.320 0.000 0.000 0.217 407 A C 2.148 179.693 177.584 -0.066 0.000 1.191 407 A CA 1.771 53.747 52.037 -0.101 0.000 0.623 407 A CB -0.689 18.250 19.000 -0.101 0.000 0.826 407 A HN 0.551 nan 8.150 nan 0.000 0.444 408 E N -0.081 120.084 120.200 -0.059 0.000 2.049 408 E HA -0.216 4.134 4.350 0.000 0.000 0.198 408 E C 2.213 178.796 176.600 -0.028 0.000 1.007 408 E CA 1.369 57.747 56.400 -0.037 0.000 0.809 408 E CB -0.423 29.259 29.700 -0.030 0.000 0.749 408 E HN 0.617 nan 8.360 nan 0.000 0.450 409 R N 0.240 120.724 120.500 -0.027 0.000 2.083 409 R HA -0.091 4.249 4.340 0.000 0.000 0.237 409 R C 2.677 178.966 176.300 -0.019 0.000 1.137 409 R CA 1.112 57.204 56.100 -0.015 0.000 0.951 409 R CB -0.433 29.865 30.300 -0.004 0.000 0.851 409 R HN 0.170 nan 8.270 nan 0.000 0.434 410 L N 0.671 121.877 121.223 -0.028 0.000 2.131 410 L HA -0.175 4.165 4.340 0.000 0.000 0.210 410 L C 2.148 179.003 176.870 -0.024 0.000 1.092 410 L CA 1.331 56.154 54.840 -0.027 0.000 0.759 410 L CB -0.301 41.736 42.059 -0.036 0.000 0.903 410 L HN 0.146 nan 8.230 nan 0.000 0.435 411 K N -0.055 120.329 120.400 -0.026 0.000 2.280 411 K HA -0.118 4.202 4.320 0.000 0.000 0.202 411 K C 2.111 178.701 176.600 -0.017 0.000 1.047 411 K CA 1.047 57.321 56.287 -0.022 0.000 0.942 411 K CB -0.103 32.384 32.500 -0.023 0.000 0.739 411 K HN 0.315 nan 8.250 nan 0.000 0.457 412 A N 1.657 124.468 122.820 -0.015 0.000 1.855 412 A HA -0.099 4.222 4.320 0.000 0.000 0.213 412 A C 1.807 179.384 177.584 -0.011 0.000 1.195 412 A CA 1.057 53.087 52.037 -0.012 0.000 0.610 412 A CB -0.106 18.888 19.000 -0.010 0.000 0.837 412 A HN 0.106 nan 8.150 nan 0.000 0.444 413 K N -0.935 119.458 120.400 -0.012 0.000 2.148 413 K HA 0.018 4.338 4.320 0.000 0.000 0.204 413 K C -0.466 176.127 176.600 -0.012 0.000 1.050 413 K CA 0.558 56.838 56.287 -0.012 0.000 0.942 413 K CB -0.050 32.442 32.500 -0.014 0.000 0.724 413 K HN 0.237 nan 8.250 nan 0.000 0.446 414 L N 1.076 122.291 121.223 -0.013 0.000 2.457 414 L HA 0.235 4.575 4.340 0.000 0.000 0.252 414 L C -2.248 174.614 176.870 -0.012 0.000 1.132 414 L CA -1.453 53.380 54.840 -0.013 0.000 0.938 414 L CB 0.794 42.845 42.059 -0.014 0.000 1.246 414 L HN -0.179 nan 8.230 nan 0.000 0.476 415 P HA -0.066 nan 4.420 nan 0.000 0.219 415 P C 0.875 178.169 177.300 -0.009 0.000 1.150 415 P CA 1.061 64.155 63.100 -0.010 0.000 0.814 415 P CB 0.585 32.280 31.700 -0.008 0.000 0.787 416 D N -0.789 119.605 120.400 -0.009 0.000 2.347 416 D HA 0.073 4.713 4.640 0.000 0.000 0.213 416 D C 0.745 177.040 176.300 -0.009 0.000 0.985 416 D CA 0.183 54.178 54.000 -0.008 0.000 0.879 416 D CB 0.032 40.828 40.800 -0.007 0.000 0.919 416 D HN 0.085 nan 8.370 nan 0.000 0.526 417 A N 1.728 124.542 122.820 -0.010 0.000 2.520 417 A HA 0.232 4.552 4.320 0.000 0.000 0.245 417 A C 1.025 178.603 177.584 -0.011 0.000 1.072 417 A CA -0.145 51.886 52.037 -0.011 0.000 0.761 417 A CB 0.080 19.073 19.000 -0.013 0.000 1.004 417 A HN 0.157 nan 8.150 nan 0.000 0.499 418 T N 1.040 115.588 114.554 -0.009 0.000 2.766 418 T HA 0.333 4.683 4.350 0.000 0.000 0.295 418 T C -1.763 172.931 174.700 -0.011 0.000 1.024 418 T CA -0.982 61.112 62.100 -0.009 0.000 1.018 418 T CB 0.351 69.215 68.868 -0.007 0.000 1.002 418 T HN 0.336 nan 8.240 nan 0.000 0.532 419 P HA -0.061 nan 4.420 nan 0.000 0.215 419 P C 1.703 178.996 177.300 -0.012 0.000 1.153 419 P CA 1.164 64.256 63.100 -0.013 0.000 0.853 419 P CB -0.242 31.451 31.700 -0.011 0.000 0.788 420 T N -0.425 114.124 114.554 -0.008 0.000 2.652 420 T HA -0.178 4.172 4.350 0.000 0.000 0.267 420 T C 1.615 176.311 174.700 -0.007 0.000 1.039 420 T CA 1.531 63.627 62.100 -0.006 0.000 1.153 420 T CB -0.749 68.117 68.868 -0.003 0.000 0.863 420 T HN 0.304 nan 8.240 nan 0.000 0.428 421 E N 0.625 120.821 120.200 -0.008 0.000 2.038 421 E HA -0.101 4.249 4.350 0.000 0.000 0.195 421 E C 2.277 178.870 176.600 -0.011 0.000 1.000 421 E CA 0.800 57.196 56.400 -0.008 0.000 0.803 421 E CB -0.232 29.463 29.700 -0.009 0.000 0.750 421 E HN 0.166 nan 8.360 nan 0.000 0.448 422 L N 0.686 121.899 121.223 -0.015 0.000 2.013 422 L HA -0.240 4.100 4.340 0.000 0.000 0.212 422 L C 2.431 179.287 176.870 -0.024 0.000 1.073 422 L CA 2.004 56.831 54.840 -0.022 0.000 0.753 422 L CB -1.361 40.682 42.059 -0.025 0.000 0.890 422 L HN 0.157 nan 8.230 nan 0.000 0.432 423 A N -0.373 122.435 122.820 -0.020 0.000 1.883 423 A HA -0.252 4.068 4.320 0.000 0.000 0.217 423 A C 2.317 179.896 177.584 -0.009 0.000 1.186 423 A CA 1.870 53.896 52.037 -0.018 0.000 0.624 423 A CB -0.395 18.598 19.000 -0.012 0.000 0.822 423 A HN 0.397 nan 8.150 nan 0.000 0.444 424 K N -0.379 120.020 120.400 -0.002 0.000 2.063 424 K HA -0.084 4.236 4.320 0.000 0.000 0.208 424 K C 1.866 178.471 176.600 0.008 0.000 1.048 424 K CA 1.521 57.812 56.287 0.006 0.000 0.928 424 K CB -0.429 32.074 32.500 0.005 0.000 0.713 424 K HN 0.480 nan 8.250 nan 0.000 0.442 425 L N 0.469 121.691 121.223 -0.003 0.000 2.046 425 L HA -0.184 4.156 4.340 0.000 0.000 0.208 425 L C 2.360 179.228 176.870 -0.004 0.000 1.077 425 L CA 0.868 55.705 54.840 -0.004 0.000 0.747 425 L CB -0.479 41.571 42.059 -0.014 0.000 0.896 425 L HN 0.000 nan 8.230 nan 0.000 0.432 426 V N 0.056 119.955 119.914 -0.024 0.000 2.358 426 V HA -0.246 3.874 4.120 0.000 0.000 0.246 426 V C 2.265 178.351 176.094 -0.013 0.000 1.047 426 V CA 1.693 63.961 62.300 -0.054 0.000 1.035 426 V CB -0.637 31.128 31.823 -0.096 0.000 0.658 426 V HN 0.479 nan 8.190 nan 0.000 0.452 427 N N 0.337 119.046 118.700 0.014 0.000 2.084 427 N HA -0.201 4.539 4.740 0.000 0.000 0.190 427 N C 1.885 177.458 175.510 0.105 0.000 1.030 427 N CA 1.647 54.734 53.050 0.062 0.000 0.849 427 N CB -0.341 38.179 38.487 0.054 0.000 1.012 427 N HN 0.513 nan 8.380 nan 0.000 0.423 428 K N 0.905 121.355 120.400 0.082 0.000 2.026 428 K HA -0.136 4.184 4.320 0.000 0.000 0.208 428 K C 2.139 178.833 176.600 0.158 0.000 1.048 428 K CA 1.153 57.501 56.287 0.103 0.000 0.929 428 K CB 0.077 32.612 32.500 0.058 0.000 0.713 428 K HN -0.094 nan 8.250 nan 0.000 0.439 429 R N 0.930 121.510 120.500 0.134 0.000 2.073 429 R HA -0.045 4.295 4.340 0.000 0.000 0.229 429 R C 2.213 178.714 176.300 0.334 0.000 1.120 429 R CA 2.191 58.408 56.100 0.195 0.000 0.967 429 R CB -0.555 29.811 30.300 0.111 0.000 0.862 429 R HN 0.337 nan 8.270 nan 0.000 0.436 430 S N -0.531 115.340 115.700 0.285 0.000 2.402 430 S HA -0.121 4.349 4.470 0.000 0.000 0.229 430 S C 1.745 176.672 174.600 0.547 0.000 1.021 430 S CA 1.255 59.756 58.200 0.502 0.000 0.974 430 S CB -0.383 62.946 63.200 0.214 0.000 0.800 430 S HN 0.454 nan 8.310 nan 0.000 0.484 431 D N 0.888 121.515 120.400 0.378 0.000 2.117 431 D HA -0.110 4.530 4.640 0.000 0.000 0.198 431 D C 1.616 178.066 176.300 0.250 0.000 0.982 431 D CA 1.109 55.285 54.000 0.293 0.000 0.828 431 D CB -0.433 40.500 40.800 0.223 0.000 0.967 431 D HN 0.403 nan 8.370 nan 0.000 0.464 432 F N 0.883 120.927 119.950 0.157 0.000 2.126 432 F HA -0.101 4.426 4.527 0.000 0.000 0.299 432 F C 2.057 177.898 175.800 0.068 0.000 1.096 432 F CA 1.740 59.818 58.000 0.129 0.000 1.255 432 F CB -0.481 38.582 39.000 0.106 0.000 0.997 432 F HN 0.025 nan 8.300 nan 0.000 0.479 433 A N 0.007 122.873 122.820 0.076 0.000 1.898 433 A HA -0.178 4.142 4.320 0.000 0.000 0.216 433 A C 2.337 179.469 177.584 -0.754 0.000 1.181 433 A CA 1.943 53.778 52.037 -0.336 0.000 0.620 433 A CB -1.438 17.464 19.000 -0.162 0.000 0.819 433 A HN 0.530 nan 8.150 nan 0.000 0.442 434 S N -0.221 115.307 115.700 -0.288 0.000 2.442 434 S HA -0.135 4.335 4.470 0.000 0.000 0.236 434 S C 1.343 175.829 174.600 -0.191 0.000 1.007 434 S CA 1.517 59.596 58.200 -0.202 0.000 0.965 434 S CB -0.608 62.535 63.200 -0.094 0.000 0.773 434 S HN 0.716 nan 8.310 nan 0.000 0.504 435 N N -0.487 118.091 118.700 -0.202 0.000 2.482 435 N HA 0.214 4.954 4.740 0.000 0.000 0.179 435 N C 0.404 175.786 175.510 -0.214 0.000 1.039 435 N CA 0.746 53.720 53.050 -0.127 0.000 0.884 435 N CB 0.343 38.856 38.487 0.042 0.000 1.113 435 N HN 0.374 nan 8.380 nan 0.000 0.440 436 c N -0.229 118.101 118.600 -0.451 0.000 2.994 436 c HA 0.410 4.980 4.570 0.000 0.000 0.284 436 c C 0.596 174.561 174.090 -0.208 0.000 1.404 436 c CA -0.748 55.330 56.329 -0.417 0.000 1.775 436 c CB -1.173 40.846 42.510 -0.818 0.000 2.458 436 c HN 0.504 nan 8.230 nan 0.000 0.593 437 c N 0.847 119.273 118.600 -0.290 0.000 2.849 437 c HA 0.378 4.948 4.570 0.000 0.000 0.271 437 c C 0.976 175.056 174.090 -0.017 0.000 1.519 437 c CA -0.063 56.170 56.329 -0.160 0.000 1.783 437 c CB -1.724 40.581 42.510 -0.341 0.000 2.869 437 c HN 0.620 nan 8.230 nan 0.000 0.527 438 S N -0.150 115.551 115.700 0.001 0.000 2.566 438 S HA 0.549 5.019 4.470 0.000 0.000 0.298 438 S C 0.666 175.295 174.600 0.047 0.000 1.083 438 S CA -0.563 57.681 58.200 0.073 0.000 0.978 438 S CB 0.848 64.088 63.200 0.067 0.000 1.073 438 S HN 0.426 nan 8.310 nan 0.000 0.491 439 I N 2.584 123.181 120.570 0.045 0.000 2.700 439 I HA -0.028 4.142 4.170 0.000 0.000 0.261 439 I C 0.384 176.498 176.117 -0.006 0.000 1.219 439 I CA 1.045 62.355 61.300 0.017 0.000 1.463 439 I CB -0.028 37.968 38.000 -0.006 0.000 1.092 439 I HN 0.546 nan 8.210 nan 0.000 0.452 440 N N 0.884 119.592 118.700 0.013 0.000 2.328 440 N HA 0.155 4.895 4.740 0.000 0.000 0.247 440 N C -0.262 175.243 175.510 -0.008 0.000 1.165 440 N CA -0.012 53.053 53.050 0.025 0.000 0.873 440 N CB 0.604 39.162 38.487 0.119 0.000 1.125 440 N HN 0.103 nan 8.380 nan 0.000 0.513 441 S N 2.394 118.080 115.700 -0.024 0.000 2.572 441 S HA 0.168 4.639 4.470 0.000 0.000 0.279 441 S C -2.152 172.394 174.600 -0.090 0.000 1.341 441 S CA -0.600 57.561 58.200 -0.065 0.000 1.043 441 S CB 0.642 63.812 63.200 -0.050 0.000 0.887 441 S HN 0.226 nan 8.310 nan 0.000 0.516 442 P HA 0.154 nan 4.420 nan 0.000 0.276 442 P C -2.042 175.206 177.300 -0.086 0.000 1.264 442 P CA -1.530 61.464 63.100 -0.177 0.000 0.769 442 P CB 0.645 32.136 31.700 -0.348 0.000 0.840 443 P HA -0.161 nan 4.420 nan 0.000 0.213 443 P C 1.724 178.947 177.300 -0.128 0.000 1.170 443 P CA 1.404 64.360 63.100 -0.240 0.000 0.898 443 P CB 0.159 31.397 31.700 -0.771 0.000 0.787 444 L N -2.124 119.028 121.223 -0.119 0.000 2.012 444 L HA -0.203 4.137 4.340 0.000 0.000 0.210 444 L C 3.023 179.937 176.870 0.073 0.000 1.073 444 L CA 1.803 56.629 54.840 -0.025 0.000 0.748 444 L CB -1.228 40.824 42.059 -0.012 0.000 0.891 444 L HN -0.069 nan 8.230 nan 0.000 0.431 445 Y N 0.033 120.339 120.300 0.011 0.000 2.133 445 Y HA -0.278 4.272 4.550 0.000 0.000 0.287 445 Y C 2.681 178.609 175.900 0.047 0.000 1.134 445 Y CA 1.740 59.892 58.100 0.087 0.000 1.133 445 Y CB -0.394 38.225 38.460 0.265 0.000 0.987 445 Y HN 0.133 nan 8.280 nan 0.000 0.502 446 c N 0.740 119.441 118.600 0.169 0.000 2.432 446 c HA -0.137 4.433 4.570 0.000 0.000 0.282 446 c C 2.574 176.637 174.090 -0.046 0.000 1.388 446 c CA 0.945 57.287 56.329 0.022 0.000 1.777 446 c CB -1.170 41.324 42.510 -0.026 0.000 1.882 446 c HN 0.660 nan 8.230 nan 0.000 0.520 447 D N 1.475 121.857 120.400 -0.031 0.000 2.084 447 D HA -0.129 4.511 4.640 0.000 0.000 0.194 447 D C 2.168 178.448 176.300 -0.034 0.000 0.990 447 D CA 2.188 56.172 54.000 -0.026 0.000 0.826 447 D CB 0.014 40.813 40.800 -0.002 0.000 0.971 447 D HN 0.563 nan 8.370 nan 0.000 0.453 448 S N 0.234 115.901 115.700 -0.056 0.000 2.387 448 S HA -0.077 4.393 4.470 0.000 0.000 0.226 448 S C 1.788 176.343 174.600 -0.075 0.000 1.026 448 S CA 0.480 58.641 58.200 -0.064 0.000 0.972 448 S CB -0.140 63.013 63.200 -0.079 0.000 0.814 448 S HN 0.180 nan 8.310 nan 0.000 0.477 449 E N 1.683 121.818 120.200 -0.109 0.000 2.077 449 E HA 0.006 4.356 4.350 0.000 0.000 0.193 449 E C 2.052 178.705 176.600 0.090 0.000 0.989 449 E CA 0.866 57.257 56.400 -0.016 0.000 0.800 449 E CB -0.493 29.210 29.700 0.005 0.000 0.746 449 E HN 0.582 nan 8.360 nan 0.000 0.452 450 I N 1.607 122.246 120.570 0.116 0.000 2.163 450 I HA -0.292 3.878 4.170 0.000 0.000 0.243 450 I C 1.919 178.011 176.117 -0.042 0.000 1.085 450 I CA 1.253 62.561 61.300 0.014 0.000 1.347 450 I CB -0.247 37.636 38.000 -0.195 0.000 1.044 450 I HN -0.013 nan 8.210 nan 0.000 0.408 451 D N 1.086 121.478 120.400 -0.013 0.000 2.092 451 D HA -0.191 4.449 4.640 0.000 0.000 0.193 451 D C 2.245 178.524 176.300 -0.036 0.000 0.994 451 D CA 1.751 55.751 54.000 0.000 0.000 0.828 451 D CB -0.312 40.491 40.800 0.004 0.000 0.963 451 D HN 0.369 nan 8.370 nan 0.000 0.450 452 A N 1.003 123.790 122.820 -0.055 0.000 1.972 452 A HA -0.177 4.143 4.320 0.000 0.000 0.219 452 A C 1.994 179.510 177.584 -0.114 0.000 1.169 452 A CA 1.326 53.321 52.037 -0.070 0.000 0.635 452 A CB -0.232 18.729 19.000 -0.065 0.000 0.810 452 A HN 0.060 nan 8.150 nan 0.000 0.446 453 E N -0.234 119.849 120.200 -0.195 0.000 2.230 453 E HA 0.026 4.376 4.350 0.000 0.000 0.192 453 E C 1.980 178.457 176.600 -0.205 0.000 0.987 453 E CA 0.342 56.560 56.400 -0.304 0.000 0.841 453 E CB -0.233 29.032 29.700 -0.726 0.000 0.783 453 E HN 0.680 nan 8.360 nan 0.000 0.481 454 L N 0.627 121.770 121.223 -0.133 0.000 2.093 454 L HA -0.105 4.235 4.340 0.000 0.000 0.208 454 L C 1.957 178.792 176.870 -0.058 0.000 1.085 454 L CA 1.015 55.807 54.840 -0.080 0.000 0.755 454 L CB -0.291 41.755 42.059 -0.021 0.000 0.904 454 L HN -0.049 nan 8.230 nan 0.000 0.435 455 K N 0.403 120.774 120.400 -0.049 0.000 2.643 455 K HA -0.011 4.309 4.320 0.000 0.000 0.193 455 K C 0.014 176.588 176.600 -0.043 0.000 1.027 455 K CA 0.045 56.311 56.287 -0.035 0.000 1.033 455 K CB -0.256 32.228 32.500 -0.028 0.000 0.827 455 K HN 0.345 nan 8.250 nan 0.000 0.500 456 N N 0.000 118.664 118.700 -0.060 0.000 1.763 456 N HA 0.000 4.740 4.740 0.000 0.000 0.220 456 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 456 N CB 0.000 38.442 38.487 -0.075 0.000 1.341 456 N HN 0.000 nan 8.380 nan 0.000 0.667