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 1jct_1_B DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFADR DAGGRGLQTF DATA SEQUENCE DLRTTIHVVT GIEAAMLDLL GQHLGVNVAS LLGDGQQRSE VEMLGYLFFV DATA SEQUENCE GNRKATPLPY QSQPDDSCDW YRLRHEEAMT PDAVVRLAEA AYEKYGFNDF DATA SEQUENCE KLKGGVLAGE EEAESIVALA QRFPQARITL DPNGAWSLNE AIKIGKYLKG DATA SEQUENCE SLAYAEDPCG AEQGFSGREV MAEFRRATGL PTATNMIATD WRQMGHTLSL DATA SEQUENCE QSVDIPLADP HFWTMQGSVR VAQMCHEFGL TWGSHSLNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.855 175.800 0.092 0.000 0.967 5 F CA 0.000 58.042 58.000 0.069 0.000 1.383 5 F CB 0.000 39.021 39.000 0.035 0.000 1.145 6 T N 1.139 115.856 114.554 0.271 0.000 2.918 6 T HA 0.465 4.811 4.350 -0.006 0.000 0.283 6 T C 0.645 175.428 174.700 0.139 0.000 1.001 6 T CA -0.310 61.887 62.100 0.161 0.000 1.041 6 T CB 0.634 69.553 68.868 0.084 0.000 1.028 6 T HN 0.057 nan 8.240 nan 0.000 0.511 7 T N 2.068 116.668 114.554 0.076 0.000 2.978 7 T HA 0.474 4.820 4.350 -0.006 0.000 0.278 7 T C -2.364 172.307 174.700 -0.048 0.000 0.945 7 T CA -1.504 60.619 62.100 0.038 0.000 1.070 7 T CB -0.340 68.553 68.868 0.042 0.000 0.948 7 T HN 0.430 nan 8.240 nan 0.000 0.617 8 P HA 0.372 nan 4.420 nan 0.000 0.271 8 P C 0.177 177.420 177.300 -0.095 0.000 1.233 8 P CA -0.165 62.814 63.100 -0.200 0.000 0.764 8 P CB 0.642 32.080 31.700 -0.436 0.000 0.825 9 V N 4.807 124.691 119.914 -0.051 0.000 3.109 9 V HA 0.356 4.473 4.120 -0.006 0.000 0.317 9 V C 0.309 176.396 176.094 -0.013 0.000 1.074 9 V CA -1.023 61.266 62.300 -0.019 0.000 1.033 9 V CB 1.828 33.647 31.823 -0.008 0.000 1.111 9 V HN 0.378 nan 8.190 nan 0.000 0.458 10 V N 2.453 122.369 119.914 0.002 0.000 2.406 10 V HA 0.467 4.584 4.120 -0.006 0.000 0.272 10 V C 1.212 177.310 176.094 0.008 0.000 1.043 10 V CA 0.751 63.056 62.300 0.009 0.000 0.915 10 V CB 0.962 32.797 31.823 0.021 0.000 0.988 10 V HN 1.324 nan 8.190 nan 0.000 0.466 11 T N 3.705 118.262 114.554 0.005 0.000 2.914 11 T HA 0.314 4.661 4.350 -0.006 0.000 0.240 11 T C 0.491 175.195 174.700 0.006 0.000 1.025 11 T CA 0.148 62.250 62.100 0.003 0.000 1.198 11 T CB -0.048 68.819 68.868 -0.002 0.000 0.892 11 T HN 0.696 nan 8.240 nan 0.000 0.417 12 E N 0.454 120.658 120.200 0.006 0.000 2.281 12 E HA 0.666 5.012 4.350 -0.006 0.000 0.262 12 E C -1.122 175.484 176.600 0.011 0.000 0.933 12 E CA -0.889 55.514 56.400 0.006 0.000 0.809 12 E CB 2.162 31.862 29.700 0.000 0.000 1.242 12 E HN 0.292 nan 8.360 nan 0.000 0.418 13 M N 2.173 121.780 119.600 0.012 0.000 2.298 13 M HA 0.110 4.586 4.480 -0.006 0.000 0.255 13 M C -2.281 174.026 176.300 0.010 0.000 1.021 13 M CA -0.280 55.029 55.300 0.015 0.000 0.968 13 M CB 1.743 34.359 32.600 0.026 0.000 2.037 13 M HN 0.669 nan 8.290 nan 0.000 0.478 14 Q N 3.107 122.910 119.800 0.005 0.000 2.347 14 Q HA 0.721 5.058 4.340 -0.006 0.000 0.271 14 Q C -1.563 174.436 176.000 -0.003 0.000 1.064 14 Q CA -0.984 54.819 55.803 -0.001 0.000 0.800 14 Q CB 3.223 31.956 28.738 -0.008 0.000 1.304 14 Q HN 0.486 nan 8.270 nan 0.000 0.438 15 V N 4.836 124.746 119.914 -0.006 0.000 2.350 15 V HA 0.543 4.659 4.120 -0.006 0.000 0.276 15 V C -1.094 174.985 176.094 -0.024 0.000 1.028 15 V CA -0.604 61.687 62.300 -0.016 0.000 0.860 15 V CB 0.691 32.501 31.823 -0.021 0.000 0.990 15 V HN 0.830 nan 8.190 nan 0.000 0.453 16 I N 9.944 130.494 120.570 -0.033 0.000 2.355 16 I HA 0.448 4.615 4.170 -0.006 0.000 0.288 16 I C -2.358 173.668 176.117 -0.153 0.000 0.999 16 I CA -1.999 59.289 61.300 -0.020 0.000 1.163 16 I CB 2.205 40.223 38.000 0.029 0.000 1.316 16 I HN 0.467 nan 8.210 nan 0.000 0.454 17 P HA 0.213 nan 4.420 nan 0.000 0.286 17 P C -0.664 176.198 177.300 -0.731 0.000 1.269 17 P CA -0.149 62.506 63.100 -0.742 0.000 0.787 17 P CB 1.781 32.649 31.700 -1.388 0.000 0.920 18 V N 0.290 119.946 119.914 -0.430 0.000 3.126 18 V HA 0.996 5.113 4.120 -0.006 0.000 0.314 18 V C -0.807 175.273 176.094 -0.024 0.000 1.138 18 V CA -1.310 60.865 62.300 -0.207 0.000 1.034 18 V CB 1.623 33.322 31.823 -0.206 0.000 1.075 18 V HN 0.716 nan 8.190 nan 0.000 0.442 19 A N 0.251 123.062 122.820 -0.014 0.000 2.479 19 A HA 1.082 5.398 4.320 -0.006 0.000 0.296 19 A C -0.044 177.478 177.584 -0.103 0.000 1.121 19 A CA -0.251 51.730 52.037 -0.092 0.000 0.743 19 A CB 1.636 20.572 19.000 -0.107 0.000 1.323 19 A HN 2.233 nan 8.150 nan 0.000 0.415 20 G N -1.056 107.422 108.800 -0.537 0.000 2.727 20 G HA2 0.578 4.535 3.960 -0.006 0.000 0.289 20 G HA3 0.578 4.535 3.960 -0.006 0.000 0.289 20 G C -1.786 173.042 174.900 -0.119 0.000 1.418 20 G CA -0.631 44.289 45.100 -0.301 0.000 0.818 20 G HN 0.793 nan 8.290 nan 0.000 0.486 21 H N -0.112 119.150 119.070 0.319 0.000 2.473 21 H HA 0.635 5.188 4.556 -0.006 0.000 0.327 21 H C -0.673 174.942 175.328 0.478 0.000 1.105 21 H CA -0.093 56.195 56.048 0.401 0.000 1.280 21 H CB 1.973 31.934 29.762 0.333 0.000 1.450 21 H HN 0.397 nan 8.280 nan 0.000 0.492 22 D N 0.288 120.945 120.400 0.427 0.000 2.531 22 D HA 0.402 5.039 4.640 -0.006 0.000 0.244 22 D C -0.474 175.985 176.300 0.266 0.000 1.090 22 D CA -0.589 53.582 54.000 0.285 0.000 0.989 22 D CB 1.911 42.806 40.800 0.158 0.000 1.433 22 D HN 0.472 nan 8.370 nan 0.000 0.492 23 S N 0.225 116.021 115.700 0.161 0.000 2.713 23 S HA 0.342 4.809 4.470 -0.006 0.000 0.283 23 S C 0.450 175.059 174.600 0.015 0.000 1.161 23 S CA -0.726 57.571 58.200 0.161 0.000 0.999 23 S CB 0.976 64.202 63.200 0.042 0.000 1.039 23 S HN 0.529 nan 8.310 nan 0.000 0.548 24 M N 2.578 122.060 119.600 -0.196 0.000 3.254 24 M HA 0.226 4.702 4.480 -0.006 0.000 0.257 24 M C -1.418 174.668 176.300 -0.357 0.000 1.490 24 M CA -0.015 55.074 55.300 -0.352 0.000 1.620 24 M CB -0.873 31.261 32.600 -0.777 0.000 1.157 24 M HN 0.428 nan 8.290 nan 0.000 0.541 25 L N 4.792 125.712 121.223 -0.505 0.000 2.319 25 L HA 0.304 4.641 4.340 -0.006 0.000 0.280 25 L C -0.090 176.447 176.870 -0.555 0.000 1.099 25 L CA -0.420 53.921 54.840 -0.832 0.000 0.828 25 L CB 0.762 41.737 42.059 -1.806 0.000 1.150 25 L HN 0.531 nan 8.230 nan 0.000 0.442 26 M N 4.048 123.516 119.600 -0.219 0.000 2.188 26 M HA 0.331 4.808 4.480 -0.006 0.000 0.357 26 M C -0.249 176.070 176.300 0.031 0.000 1.204 26 M CA -0.241 55.027 55.300 -0.054 0.000 1.095 26 M CB 0.798 33.443 32.600 0.076 0.000 1.604 26 M HN 0.704 nan 8.290 nan 0.000 0.464 27 N N 0.971 119.708 118.700 0.061 0.000 3.204 27 N HA 0.433 5.170 4.740 -0.006 0.000 0.285 27 N C 0.046 175.660 175.510 0.173 0.000 1.536 27 N CA -0.911 52.214 53.050 0.124 0.000 0.832 27 N CB 1.012 39.624 38.487 0.209 0.000 1.645 27 N HN 0.297 nan 8.380 nan 0.000 0.586 28 L N 0.098 121.440 121.223 0.199 0.000 2.083 28 L HA 0.114 4.450 4.340 -0.006 0.000 0.209 28 L C 1.488 178.670 176.870 0.519 0.000 1.083 28 L CA 1.888 56.900 54.840 0.285 0.000 0.752 28 L CB -0.844 41.337 42.059 0.204 0.000 0.899 28 L HN 0.742 nan 8.230 nan 0.000 0.433 29 S N -0.160 115.814 115.700 0.457 0.000 2.603 29 S HA 0.396 4.863 4.470 -0.006 0.000 0.229 29 S C 0.806 175.652 174.600 0.411 0.000 0.972 29 S CA 0.510 58.973 58.200 0.439 0.000 0.935 29 S CB -0.616 62.673 63.200 0.148 0.000 0.769 29 S HN 0.876 nan 8.310 nan 0.000 0.536 30 G N 0.491 109.410 108.800 0.198 0.000 2.298 30 G HA2 0.320 4.276 3.960 -0.006 0.000 0.309 30 G HA3 0.320 4.276 3.960 -0.006 0.000 0.309 30 G C -1.109 173.716 174.900 -0.124 0.000 1.279 30 G CA -0.606 44.333 45.100 -0.269 0.000 1.042 30 G HN 0.564 nan 8.290 nan 0.000 0.480 31 A N -0.314 122.393 122.820 -0.188 0.000 2.292 31 A HA 0.760 5.077 4.320 -0.006 0.000 0.319 31 A C 0.238 177.859 177.584 0.061 0.000 1.206 31 A CA -0.283 51.704 52.037 -0.083 0.000 0.835 31 A CB 0.127 19.047 19.000 -0.134 0.000 1.164 31 A HN 0.825 nan 8.150 nan 0.000 0.505 32 H N 0.942 119.946 119.070 -0.110 0.000 2.972 32 H HA 0.213 4.765 4.556 -0.006 0.000 0.343 32 H C 1.021 176.341 175.328 -0.013 0.000 1.054 32 H CA 0.324 56.306 56.048 -0.109 0.000 1.412 32 H CB 0.812 30.437 29.762 -0.229 0.000 1.385 32 H HN 0.854 nan 8.280 nan 0.000 0.600 33 A N 5.202 128.028 122.820 0.011 0.000 2.386 33 A HA 0.079 4.395 4.320 -0.006 0.000 0.248 33 A C -1.109 176.308 177.584 -0.277 0.000 1.082 33 A CA -1.300 50.672 52.037 -0.107 0.000 0.789 33 A CB 0.108 19.022 19.000 -0.144 0.000 1.025 33 A HN 0.607 nan 8.150 nan 0.000 0.490 34 P HA -0.088 nan 4.420 nan 0.000 0.221 34 P C -0.197 176.524 177.300 -0.965 0.000 1.145 34 P CA 1.335 63.583 63.100 -1.420 0.000 0.795 34 P CB -0.058 30.384 31.700 -2.097 0.000 0.775 35 F N -0.001 119.779 119.950 -0.282 0.000 2.654 35 F HA 0.604 5.128 4.527 -0.006 0.000 0.334 35 F C 0.133 175.897 175.800 -0.060 0.000 1.078 35 F CA -1.573 56.291 58.000 -0.228 0.000 0.986 35 F CB 0.800 39.581 39.000 -0.365 0.000 1.362 35 F HN -0.244 nan 8.300 nan 0.000 0.498 36 F N -1.172 118.814 119.950 0.060 0.000 2.650 36 F HA 0.723 5.247 4.527 -0.006 0.000 0.310 36 F C -0.845 174.987 175.800 0.054 0.000 1.112 36 F CA -1.067 56.909 58.000 -0.040 0.000 0.986 36 F CB 1.123 40.033 39.000 -0.150 0.000 1.285 36 F HN 0.570 nan 8.300 nan 0.000 0.440 37 T N 0.585 115.171 114.554 0.054 0.000 2.948 37 T HA 0.900 5.246 4.350 -0.006 0.000 0.285 37 T C -0.569 174.251 174.700 0.200 0.000 1.019 37 T CA -0.916 61.238 62.100 0.089 0.000 1.013 37 T CB 2.200 71.218 68.868 0.250 0.000 1.117 37 T HN 0.909 nan 8.240 nan 0.000 0.533 38 R N 0.268 120.876 120.500 0.180 0.000 2.766 38 R HA 0.489 4.826 4.340 -0.006 0.000 0.270 38 R C -1.612 174.720 176.300 0.053 0.000 1.035 38 R CA -0.964 55.253 56.100 0.195 0.000 0.911 38 R CB 1.472 32.011 30.300 0.397 0.000 1.243 38 R HN 0.631 nan 8.270 nan 0.000 0.460 39 N N 0.705 119.436 118.700 0.052 0.000 2.461 39 N HA 0.358 5.095 4.740 -0.006 0.000 0.284 39 N C -0.843 174.672 175.510 0.009 0.000 1.049 39 N CA -0.483 52.553 53.050 -0.024 0.000 0.889 39 N CB 1.143 39.617 38.487 -0.022 0.000 1.365 39 N HN 0.343 nan 8.380 nan 0.000 0.499 40 I N 1.765 122.319 120.570 -0.026 0.000 2.532 40 I HA 0.408 4.575 4.170 -0.006 0.000 0.292 40 I C 0.293 176.406 176.117 -0.007 0.000 1.014 40 I CA -0.684 60.611 61.300 -0.009 0.000 1.340 40 I CB 1.008 38.986 38.000 -0.037 0.000 1.422 40 I HN 0.101 nan 8.210 nan 0.000 0.528 41 V N 6.628 126.545 119.914 0.006 0.000 2.735 41 V HA 0.572 4.689 4.120 -0.006 0.000 0.310 41 V C -0.160 175.937 176.094 0.006 0.000 1.061 41 V CA -0.577 61.729 62.300 0.010 0.000 0.913 41 V CB 2.663 34.501 31.823 0.024 0.000 1.005 41 V HN 0.477 nan 8.190 nan 0.000 0.428 42 I N 4.887 125.461 120.570 0.006 0.000 2.548 42 I HA 0.503 4.670 4.170 -0.006 0.000 0.287 42 I C -1.564 174.559 176.117 0.009 0.000 1.103 42 I CA -0.356 60.947 61.300 0.004 0.000 1.049 42 I CB 2.149 40.147 38.000 -0.004 0.000 1.232 42 I HN 0.377 nan 8.210 nan 0.000 0.429 43 I N 5.705 126.283 120.570 0.012 0.000 2.466 43 I HA 0.558 4.725 4.170 -0.006 0.000 0.289 43 I C 0.326 176.452 176.117 0.016 0.000 1.026 43 I CA -0.127 61.183 61.300 0.016 0.000 1.078 43 I CB 1.671 39.684 38.000 0.021 0.000 1.249 43 I HN 0.639 nan 8.210 nan 0.000 0.429 44 K N 3.140 123.548 120.400 0.014 0.000 2.211 44 K HA 0.918 5.234 4.320 -0.006 0.000 0.237 44 K C -0.877 175.731 176.600 0.014 0.000 1.002 44 K CA -0.657 55.639 56.287 0.014 0.000 0.885 44 K CB 0.950 33.452 32.500 0.004 0.000 1.136 44 K HN 0.748 nan 8.250 nan 0.000 0.448 45 D N -1.783 118.628 120.400 0.017 0.000 2.570 45 D HA 0.171 4.808 4.640 -0.006 0.000 0.244 45 D C 0.235 176.535 176.300 0.000 0.000 1.178 45 D CA -0.534 53.471 54.000 0.009 0.000 0.881 45 D CB 0.819 41.626 40.800 0.013 0.000 1.453 45 D HN 0.452 nan 8.370 nan 0.000 0.447 46 N N -0.432 118.261 118.700 -0.012 0.000 2.585 46 N HA -0.153 4.583 4.740 -0.006 0.000 0.188 46 N C 0.792 176.293 175.510 -0.016 0.000 1.102 46 N CA 0.716 53.755 53.050 -0.017 0.000 0.920 46 N CB -0.224 38.251 38.487 -0.021 0.000 0.963 46 N HN 0.264 nan 8.380 nan 0.000 0.447 47 S N -0.687 115.017 115.700 0.008 0.000 2.660 47 S HA 0.307 4.773 4.470 -0.006 0.000 0.227 47 S C 0.962 175.572 174.600 0.017 0.000 0.948 47 S CA 0.187 58.427 58.200 0.067 0.000 0.948 47 S CB -1.235 62.040 63.200 0.124 0.000 0.779 47 S HN 0.676 nan 8.310 nan 0.000 0.487 48 G N 1.678 110.430 108.800 -0.080 0.000 2.323 48 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.292 48 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.292 48 G C -0.210 174.426 174.900 -0.440 0.000 1.040 48 G CA 0.742 45.710 45.100 -0.220 0.000 0.942 48 G HN 0.719 nan 8.290 nan 0.000 0.506 49 H N -1.505 117.553 119.070 -0.019 0.000 2.941 49 H HA 0.846 5.399 4.556 -0.006 0.000 0.344 49 H C -0.088 175.230 175.328 -0.016 0.000 1.235 49 H CA -0.129 55.911 56.048 -0.013 0.000 1.149 49 H CB 2.109 31.865 29.762 -0.010 0.000 1.885 49 H HN 0.211 nan 8.280 nan 0.000 0.558 50 T N 0.084 114.716 114.554 0.129 0.000 2.982 50 T HA 0.542 4.889 4.350 -0.006 0.000 0.321 50 T C -0.374 174.352 174.700 0.043 0.000 1.229 50 T CA -0.743 61.392 62.100 0.059 0.000 1.044 50 T CB 1.810 70.695 68.868 0.029 0.000 1.184 50 T HN 0.821 nan 8.240 nan 0.000 0.477 51 G N 0.630 109.443 108.800 0.021 0.000 2.454 51 G HA2 0.774 4.731 3.960 -0.006 0.000 0.329 51 G HA3 0.774 4.731 3.960 -0.006 0.000 0.329 51 G C -0.671 174.231 174.900 0.003 0.000 1.177 51 G CA -0.791 44.312 45.100 0.005 0.000 0.951 51 G HN 0.969 nan 8.290 nan 0.000 0.485 52 V N -1.473 118.439 119.914 -0.003 0.000 2.823 52 V HA 1.016 5.133 4.120 -0.006 0.000 0.312 52 V C 0.029 176.120 176.094 -0.005 0.000 1.072 52 V CA -0.501 61.798 62.300 -0.003 0.000 0.937 52 V CB 1.675 33.495 31.823 -0.004 0.000 1.013 52 V HN 1.369 nan 8.190 nan 0.000 0.430 53 G N 1.670 110.473 108.800 0.006 0.000 2.719 53 G HA2 0.624 4.580 3.960 -0.006 0.000 0.298 53 G HA3 0.624 4.580 3.960 -0.006 0.000 0.298 53 G C -1.590 173.332 174.900 0.037 0.000 1.433 53 G CA -0.481 44.626 45.100 0.012 0.000 1.034 53 G HN 0.980 nan 8.290 nan 0.000 0.517 54 E N 1.495 121.733 120.200 0.063 0.000 2.187 54 E HA 0.681 5.027 4.350 -0.006 0.000 0.268 54 E C -0.439 176.280 176.600 0.198 0.000 0.896 54 E CA -0.768 55.716 56.400 0.141 0.000 0.766 54 E CB 1.776 31.599 29.700 0.206 0.000 1.142 54 E HN 0.616 nan 8.360 nan 0.000 0.408 55 I N -0.079 120.605 120.570 0.190 0.000 3.102 55 I HA 0.599 4.766 4.170 -0.006 0.000 0.310 55 I C -2.782 173.394 176.117 0.098 0.000 1.246 55 I CA -3.153 58.267 61.300 0.199 0.000 0.979 55 I CB 2.023 40.093 38.000 0.118 0.000 1.267 55 I HN 0.276 nan 8.210 nan 0.000 0.451 56 P HA 0.091 nan 4.420 nan 0.000 0.266 56 P C -0.029 177.277 177.300 0.010 0.000 1.186 56 P CA 0.308 63.361 63.100 -0.078 0.000 0.767 56 P CB 0.429 31.959 31.700 -0.284 0.000 0.820 57 G N 0.598 109.428 108.800 0.049 0.000 2.528 57 G HA2 0.602 4.559 3.960 -0.006 0.000 0.289 57 G HA3 0.602 4.559 3.960 -0.006 0.000 0.289 57 G C -0.240 174.715 174.900 0.091 0.000 1.192 57 G CA -0.197 44.951 45.100 0.080 0.000 0.921 57 G HN 0.787 nan 8.290 nan 0.000 0.512 58 G N -0.870 108.005 108.800 0.126 0.000 2.326 58 G HA2 0.229 4.185 3.960 -0.006 0.000 0.478 58 G HA3 0.229 4.185 3.960 -0.006 0.000 0.478 58 G C 0.124 175.095 174.900 0.117 0.000 1.551 58 G CA 0.425 45.595 45.100 0.118 0.000 0.946 58 G HN 0.727 nan 8.290 nan 0.000 0.671 59 E N 0.807 121.075 120.200 0.114 0.000 2.110 59 E HA -0.076 4.271 4.350 -0.006 0.000 0.193 59 E C 2.198 178.826 176.600 0.046 0.000 0.988 59 E CA 1.977 58.432 56.400 0.092 0.000 0.804 59 E CB -0.057 29.688 29.700 0.073 0.000 0.745 59 E HN 0.567 nan 8.360 nan 0.000 0.458 60 K N -0.356 120.070 120.400 0.043 0.000 2.218 60 K HA -0.127 4.189 4.320 -0.006 0.000 0.205 60 K C 1.814 178.422 176.600 0.013 0.000 1.046 60 K CA 1.496 57.798 56.287 0.024 0.000 0.933 60 K CB -0.092 32.430 32.500 0.036 0.000 0.728 60 K HN 0.249 nan 8.250 nan 0.000 0.454 61 I N -0.744 119.847 120.570 0.035 0.000 2.628 61 I HA -0.121 4.046 4.170 -0.006 0.000 0.255 61 I C 2.491 178.604 176.117 -0.007 0.000 1.119 61 I CA 0.128 61.447 61.300 0.032 0.000 1.448 61 I CB -0.258 37.795 38.000 0.088 0.000 1.133 61 I HN 0.102 nan 8.210 nan 0.000 0.438 62 R N 2.132 122.627 120.500 -0.007 0.000 2.096 62 R HA -0.269 4.068 4.340 -0.006 0.000 0.240 62 R C 2.245 178.519 176.300 -0.044 0.000 1.139 62 R CA 2.155 58.234 56.100 -0.035 0.000 0.952 62 R CB -0.229 30.045 30.300 -0.044 0.000 0.854 62 R HN 0.285 nan 8.270 nan 0.000 0.436 63 K N -0.541 119.834 120.400 -0.042 0.000 1.984 63 K HA -0.099 4.218 4.320 -0.006 0.000 0.209 63 K C 1.926 178.442 176.600 -0.141 0.000 1.046 63 K CA 2.061 58.308 56.287 -0.067 0.000 0.934 63 K CB -0.242 32.228 32.500 -0.048 0.000 0.717 63 K HN 0.113 nan 8.250 nan 0.000 0.438 64 T N 2.043 116.491 114.554 -0.177 0.000 2.699 64 T HA -0.173 4.173 4.350 -0.006 0.000 0.268 64 T C 1.727 176.198 174.700 -0.381 0.000 1.036 64 T CA 1.390 63.274 62.100 -0.361 0.000 1.147 64 T CB -0.229 68.479 68.868 -0.266 0.000 0.862 64 T HN 0.131 nan 8.240 nan 0.000 0.446 65 L N 1.054 122.177 121.223 -0.167 0.000 2.046 65 L HA -0.011 4.325 4.340 -0.006 0.000 0.208 65 L C 2.470 179.293 176.870 -0.078 0.000 1.077 65 L CA 1.803 56.594 54.840 -0.082 0.000 0.747 65 L CB -0.673 41.374 42.059 -0.020 0.000 0.896 65 L HN 0.281 nan 8.230 nan 0.000 0.432 66 E N -0.699 119.451 120.200 -0.084 0.000 2.058 66 E HA -0.261 4.085 4.350 -0.006 0.000 0.194 66 E C 1.491 178.059 176.600 -0.053 0.000 0.997 66 E CA 1.519 57.889 56.400 -0.051 0.000 0.801 66 E CB -0.009 29.665 29.700 -0.043 0.000 0.746 66 E HN 0.475 nan 8.360 nan 0.000 0.450 67 D N -0.407 119.910 120.400 -0.139 0.000 2.354 67 D HA -0.117 4.520 4.640 -0.006 0.000 0.216 67 D C 1.181 177.522 176.300 0.068 0.000 0.970 67 D CA 0.925 54.860 54.000 -0.107 0.000 0.905 67 D CB -0.020 40.602 40.800 -0.297 0.000 0.903 67 D HN 0.269 nan 8.370 nan 0.000 0.508 68 A N 0.141 122.987 122.820 0.043 0.000 2.195 68 A HA 0.023 4.339 4.320 -0.006 0.000 0.210 68 A C 1.947 179.642 177.584 0.185 0.000 1.165 68 A CA -0.148 52.073 52.037 0.307 0.000 0.806 68 A CB -0.084 19.097 19.000 0.302 0.000 0.847 68 A HN 0.044 nan 8.150 nan 0.000 0.482 69 I N 1.348 121.980 120.570 0.104 0.000 2.121 69 I HA -0.242 3.924 4.170 -0.006 0.000 0.243 69 I C -0.060 176.102 176.117 0.075 0.000 1.047 69 I CA 2.197 63.541 61.300 0.074 0.000 1.308 69 I CB -2.195 35.833 38.000 0.047 0.000 1.015 69 I HN 0.279 nan 8.210 nan 0.000 0.410 70 P HA -0.143 nan 4.420 nan 0.000 0.215 70 P C 2.255 179.591 177.300 0.060 0.000 1.157 70 P CA 1.465 64.603 63.100 0.063 0.000 0.863 70 P CB -0.169 31.568 31.700 0.061 0.000 0.787 71 L N -0.892 120.376 121.223 0.076 0.000 2.189 71 L HA -0.154 4.183 4.340 -0.006 0.000 0.214 71 L C 2.637 179.540 176.870 0.055 0.000 1.097 71 L CA 1.277 56.149 54.840 0.052 0.000 0.764 71 L CB -0.862 41.226 42.059 0.049 0.000 0.900 71 L HN -0.120 nan 8.230 nan 0.000 0.436 72 V N -1.427 118.530 119.914 0.072 0.000 2.492 72 V HA -0.000 4.116 4.120 -0.006 0.000 0.241 72 V C 1.009 177.133 176.094 0.051 0.000 1.041 72 V CA 0.285 62.625 62.300 0.066 0.000 1.057 72 V CB 0.579 32.448 31.823 0.077 0.000 0.711 72 V HN 0.001 nan 8.190 nan 0.000 0.468 73 V N 1.350 121.292 119.914 0.045 0.000 2.488 73 V HA 0.618 4.735 4.120 -0.006 0.000 0.277 73 V C 1.092 177.203 176.094 0.029 0.000 1.046 73 V CA 1.085 63.405 62.300 0.034 0.000 0.986 73 V CB 0.196 32.036 31.823 0.029 0.000 0.989 73 V HN 0.657 nan 8.190 nan 0.000 0.475 74 G N 3.940 112.755 108.800 0.024 0.000 2.159 74 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.170 74 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.170 74 G C -0.090 174.822 174.900 0.021 0.000 1.007 74 G CA -0.572 44.540 45.100 0.020 0.000 0.672 74 G HN 0.504 nan 8.290 nan 0.000 0.507 75 K N 0.389 120.804 120.400 0.026 0.000 2.328 75 K HA 0.717 5.034 4.320 -0.006 0.000 0.246 75 K C -0.450 176.169 176.600 0.032 0.000 0.955 75 K CA -0.529 55.777 56.287 0.031 0.000 0.817 75 K CB 1.777 34.301 32.500 0.039 0.000 1.208 75 K HN 0.149 nan 8.250 nan 0.000 0.432 76 T N 1.510 116.085 114.554 0.036 0.000 2.882 76 T HA 0.263 4.609 4.350 -0.006 0.000 0.287 76 T C 1.843 176.579 174.700 0.060 0.000 0.992 76 T CA -0.572 61.548 62.100 0.034 0.000 1.076 76 T CB 0.293 69.180 68.868 0.033 0.000 0.961 76 T HN 0.499 nan 8.240 nan 0.000 0.490 77 L N 4.077 125.328 121.223 0.046 0.000 2.040 77 L HA -0.205 4.132 4.340 -0.006 0.000 0.228 77 L C 2.891 179.857 176.870 0.161 0.000 1.092 77 L CA 2.063 56.947 54.840 0.072 0.000 0.805 77 L CB -1.322 40.752 42.059 0.026 0.000 0.905 77 L HN 0.897 nan 8.230 nan 0.000 0.443 78 G N -0.540 108.348 108.800 0.146 0.000 2.605 78 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.222 78 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.222 78 G C 1.139 176.156 174.900 0.195 0.000 1.092 78 G CA 0.947 46.158 45.100 0.184 0.000 0.730 78 G HN 0.583 nan 8.290 nan 0.000 0.588 79 E N -0.312 119.978 120.200 0.150 0.000 2.437 79 E HA 0.134 4.480 4.350 -0.006 0.000 0.195 79 E C 1.435 178.085 176.600 0.084 0.000 1.029 79 E CA -0.448 55.999 56.400 0.079 0.000 0.948 79 E CB -0.002 29.727 29.700 0.048 0.000 1.082 79 E HN 0.763 nan 8.360 nan 0.000 0.456 80 Y N 0.778 121.089 120.300 0.019 0.000 2.128 80 Y HA -0.153 4.394 4.550 -0.005 0.000 0.284 80 Y C 1.734 177.648 175.900 0.023 0.000 1.154 80 Y CA 1.094 59.207 58.100 0.021 0.000 1.149 80 Y CB -0.399 38.074 38.460 0.021 0.000 0.976 80 Y HN -0.201 nan 8.280 nan 0.000 0.505 81 K N 0.536 120.347 120.400 -0.982 0.000 2.113 81 K HA -0.177 4.140 4.320 -0.006 0.000 0.208 81 K C 1.785 178.222 176.600 -0.272 0.000 1.047 81 K CA 1.617 57.477 56.287 -0.711 0.000 0.928 81 K CB -0.288 31.793 32.500 -0.699 0.000 0.716 81 K HN 0.534 nan 8.250 nan 0.000 0.446 82 N N 0.457 119.048 118.700 -0.182 0.000 2.216 82 N HA -0.109 4.627 4.740 -0.006 0.000 0.183 82 N C 1.951 177.429 175.510 -0.053 0.000 1.017 82 N CA 0.944 53.940 53.050 -0.090 0.000 0.861 82 N CB -0.180 38.272 38.487 -0.059 0.000 0.986 82 N HN -0.041 nan 8.380 nan 0.000 0.428 83 V N 2.688 122.585 119.914 -0.029 0.000 2.233 83 V HA -0.212 3.904 4.120 -0.006 0.000 0.247 83 V C 2.581 178.683 176.094 0.012 0.000 1.050 83 V CA 1.385 63.691 62.300 0.009 0.000 1.010 83 V CB -0.698 31.158 31.823 0.054 0.000 0.637 83 V HN 0.202 nan 8.190 nan 0.000 0.444 84 L N -0.268 120.965 121.223 0.017 0.000 2.013 84 L HA -0.253 4.083 4.340 -0.006 0.000 0.212 84 L C 2.603 179.483 176.870 0.017 0.000 1.073 84 L CA 2.244 57.107 54.840 0.037 0.000 0.753 84 L CB -1.212 40.870 42.059 0.038 0.000 0.890 84 L HN 0.382 nan 8.230 nan 0.000 0.432 85 T N 0.043 114.586 114.554 -0.019 0.000 2.788 85 T HA -0.170 4.177 4.350 -0.006 0.000 0.268 85 T C 1.783 176.466 174.700 -0.029 0.000 1.044 85 T CA 1.198 63.286 62.100 -0.021 0.000 1.139 85 T CB -0.198 68.646 68.868 -0.040 0.000 0.867 85 T HN 0.113 nan 8.240 nan 0.000 0.454 86 L N 1.334 122.534 121.223 -0.039 0.000 2.027 86 L HA 0.037 4.373 4.340 -0.006 0.000 0.206 86 L C 2.454 179.259 176.870 -0.110 0.000 1.074 86 L CA 1.466 56.264 54.840 -0.071 0.000 0.745 86 L CB -0.933 41.088 42.059 -0.063 0.000 0.898 86 L HN 0.066 nan 8.230 nan 0.000 0.433 87 V N 0.157 120.043 119.914 -0.047 0.000 2.392 87 V HA -0.311 3.805 4.120 -0.006 0.000 0.249 87 V C 2.810 178.921 176.094 0.028 0.000 1.059 87 V CA 2.167 64.466 62.300 -0.001 0.000 1.051 87 V CB -0.758 31.157 31.823 0.153 0.000 0.658 87 V HN 0.535 nan 8.190 nan 0.000 0.455 88 R N 0.217 120.739 120.500 0.038 0.000 2.066 88 R HA -0.126 4.211 4.340 -0.006 0.000 0.232 88 R C 2.276 178.580 176.300 0.005 0.000 1.131 88 R CA 1.766 57.898 56.100 0.053 0.000 0.955 88 R CB -0.290 30.041 30.300 0.052 0.000 0.851 88 R HN 0.503 nan 8.270 nan 0.000 0.432 89 N N -0.216 118.461 118.700 -0.038 0.000 2.084 89 N HA -0.127 4.610 4.740 -0.006 0.000 0.190 89 N C 1.633 177.083 175.510 -0.101 0.000 1.030 89 N CA 2.082 55.099 53.050 -0.054 0.000 0.849 89 N CB -0.525 37.926 38.487 -0.061 0.000 1.012 89 N HN 0.282 nan 8.380 nan 0.000 0.423 90 T N 0.501 114.923 114.554 -0.219 0.000 2.674 90 T HA -0.068 4.279 4.350 -0.006 0.000 0.265 90 T C 0.865 175.365 174.700 -0.333 0.000 1.039 90 T CA 1.051 62.915 62.100 -0.394 0.000 1.150 90 T CB -0.257 68.159 68.868 -0.752 0.000 0.864 90 T HN 0.163 nan 8.240 nan 0.000 0.427 91 F N 0.709 120.668 119.950 0.015 0.000 2.819 91 F HA 0.637 5.160 4.527 -0.006 0.000 0.294 91 F C 1.585 177.392 175.800 0.011 0.000 1.166 91 F CA -1.279 56.730 58.000 0.015 0.000 1.374 91 F CB -0.798 38.215 39.000 0.022 0.000 0.956 91 F HN 0.095 nan 8.300 nan 0.000 0.509 92 A N 0.535 123.428 122.820 0.121 0.000 1.929 92 A HA -0.181 4.135 4.320 -0.006 0.000 0.216 92 A C 2.040 179.662 177.584 0.063 0.000 1.176 92 A CA 1.644 53.727 52.037 0.077 0.000 0.628 92 A CB -0.764 18.258 19.000 0.036 0.000 0.816 92 A HN 0.476 nan 8.150 nan 0.000 0.444 93 D N 0.496 120.934 120.400 0.063 0.000 2.191 93 D HA -0.254 4.383 4.640 -0.006 0.000 0.195 93 D C 1.107 177.434 176.300 0.045 0.000 1.003 93 D CA 1.471 55.500 54.000 0.048 0.000 0.867 93 D CB -0.541 40.291 40.800 0.052 0.000 0.926 93 D HN 0.493 nan 8.370 nan 0.000 0.450 94 R N 0.113 120.652 120.500 0.064 0.000 4.792 94 R HA 0.184 4.520 4.340 -0.006 0.000 0.205 94 R C -0.072 176.241 176.300 0.022 0.000 1.875 94 R CA 0.240 56.366 56.100 0.043 0.000 1.588 94 R CB -0.186 30.143 30.300 0.049 0.000 1.401 94 R HN 0.235 nan 8.270 nan 0.000 0.834 95 D N -0.738 119.666 120.400 0.007 0.000 2.825 95 D HA 0.072 4.708 4.640 -0.006 0.000 0.294 95 D C 0.788 177.070 176.300 -0.030 0.000 1.651 95 D CA 0.063 54.051 54.000 -0.020 0.000 0.847 95 D CB 0.556 41.341 40.800 -0.024 0.000 1.389 95 D HN 0.271 nan 8.370 nan 0.000 0.426 96 A N 0.020 122.830 122.820 -0.016 0.000 2.066 96 A HA 0.147 4.464 4.320 -0.006 0.000 0.218 96 A C 2.094 179.662 177.584 -0.026 0.000 1.157 96 A CA 1.663 53.689 52.037 -0.018 0.000 0.670 96 A CB -0.450 18.546 19.000 -0.006 0.000 0.804 96 A HN 0.248 nan 8.150 nan 0.000 0.453 97 G N -1.173 107.609 108.800 -0.029 0.000 2.559 97 G HA2 0.329 4.285 3.960 -0.006 0.000 0.216 97 G HA3 0.329 4.285 3.960 -0.006 0.000 0.216 97 G C 1.193 176.062 174.900 -0.052 0.000 1.126 97 G CA 0.808 45.888 45.100 -0.034 0.000 0.778 97 G HN 1.591 nan 8.290 nan 0.000 0.543 98 G N -0.155 108.602 108.800 -0.071 0.000 2.498 98 G HA2 -0.317 3.640 3.960 -0.006 0.000 0.245 98 G HA3 -0.317 3.640 3.960 -0.006 0.000 0.245 98 G C 0.866 175.683 174.900 -0.138 0.000 1.204 98 G CA 0.717 45.758 45.100 -0.099 0.000 0.933 98 G HN 0.592 nan 8.290 nan 0.000 0.574 99 R N 0.240 120.650 120.500 -0.152 0.000 2.087 99 R HA 0.489 4.825 4.340 -0.006 0.000 0.213 99 R C 1.366 177.583 176.300 -0.138 0.000 1.137 99 R CA 2.094 58.080 56.100 -0.189 0.000 1.022 99 R CB -0.118 30.045 30.300 -0.228 0.000 0.920 99 R HN 2.605 nan 8.270 nan 0.000 0.451 100 G N -0.510 108.222 108.800 -0.113 0.000 2.353 100 G HA2 -0.098 3.859 3.960 -0.006 0.000 0.615 100 G HA3 -0.098 3.859 3.960 -0.006 0.000 0.615 100 G C -0.323 174.520 174.900 -0.096 0.000 1.280 100 G CA -0.394 44.642 45.100 -0.106 0.000 1.000 100 G HN 0.135 nan 8.290 nan 0.000 0.516 101 L N 0.654 121.831 121.223 -0.077 0.000 2.693 101 L HA 0.229 4.566 4.340 -0.006 0.000 0.235 101 L C 1.338 178.216 176.870 0.015 0.000 1.127 101 L CA -0.160 54.686 54.840 0.011 0.000 0.914 101 L CB 0.101 42.230 42.059 0.116 0.000 1.193 101 L HN 0.446 nan 8.230 nan 0.000 0.502 102 Q N 0.125 119.758 119.800 -0.278 0.000 2.397 102 Q HA 0.078 4.415 4.340 -0.006 0.000 0.193 102 Q C 1.470 177.242 176.000 -0.380 0.000 1.083 102 Q CA 0.670 56.124 55.803 -0.581 0.000 1.108 102 Q CB 0.503 28.483 28.738 -1.263 0.000 1.172 102 Q HN 0.177 nan 8.270 nan 0.000 0.617 103 T N -3.001 111.321 114.554 -0.386 0.000 3.067 103 T HA 0.118 4.464 4.350 -0.006 0.000 0.261 103 T C 0.686 175.394 174.700 0.013 0.000 1.110 103 T CA 0.268 62.326 62.100 -0.070 0.000 1.113 103 T CB -0.191 68.751 68.868 0.124 0.000 0.917 103 T HN 0.383 nan 8.240 nan 0.000 0.499 104 F N -0.106 119.872 119.950 0.046 0.000 2.557 104 F HA 0.825 5.348 4.527 -0.006 0.000 0.336 104 F C -0.318 175.505 175.800 0.038 0.000 1.058 104 F CA -2.118 55.929 58.000 0.078 0.000 0.988 104 F CB 0.596 39.633 39.000 0.060 0.000 1.275 104 F HN -0.237 nan 8.300 nan 0.000 0.488 105 D N 0.403 120.985 120.400 0.304 0.000 2.277 105 D HA 0.395 5.032 4.640 -0.006 0.000 0.250 105 D C 0.144 176.554 176.300 0.184 0.000 1.032 105 D CA -0.319 53.718 54.000 0.062 0.000 0.947 105 D CB 1.882 42.506 40.800 -0.295 0.000 1.159 105 D HN 0.728 nan 8.370 nan 0.000 0.460 106 L N 1.367 122.608 121.223 0.031 0.000 2.766 106 L HA 0.265 4.601 4.340 -0.006 0.000 0.242 106 L C 0.847 177.689 176.870 -0.046 0.000 1.136 106 L CA -0.263 54.616 54.840 0.065 0.000 0.933 106 L CB 0.225 42.310 42.059 0.043 0.000 1.241 106 L HN 0.060 nan 8.230 nan 0.000 0.522 107 R N 0.486 120.854 120.500 -0.220 0.000 2.494 107 R HA -0.011 4.326 4.340 -0.006 0.000 0.291 107 R C 0.733 176.808 176.300 -0.376 0.000 0.953 107 R CA 0.285 56.192 56.100 -0.322 0.000 1.098 107 R CB 0.357 30.390 30.300 -0.445 0.000 0.911 107 R HN 0.056 nan 8.270 nan 0.000 0.407 108 T N 1.204 115.669 114.554 -0.148 0.000 3.031 108 T HA -0.065 4.281 4.350 -0.006 0.000 0.236 108 T C 1.713 176.422 174.700 0.016 0.000 1.005 108 T CA 0.963 63.053 62.100 -0.017 0.000 1.230 108 T CB -0.076 68.806 68.868 0.022 0.000 0.913 108 T HN 0.588 nan 8.240 nan 0.000 0.419 109 T N 2.944 117.512 114.554 0.023 0.000 2.594 109 T HA -0.198 4.148 4.350 -0.006 0.000 0.266 109 T C 1.892 176.645 174.700 0.089 0.000 1.070 109 T CA 1.660 63.809 62.100 0.081 0.000 1.166 109 T CB -0.604 68.312 68.868 0.080 0.000 0.862 109 T HN 0.112 nan 8.240 nan 0.000 0.436 110 I N 0.827 121.413 120.570 0.027 0.000 2.208 110 I HA -0.181 3.985 4.170 -0.006 0.000 0.245 110 I C 2.186 178.414 176.117 0.184 0.000 1.097 110 I CA 1.444 62.786 61.300 0.070 0.000 1.363 110 I CB -0.564 37.440 38.000 0.007 0.000 1.051 110 I HN 0.444 nan 8.210 nan 0.000 0.413 111 H N -1.496 117.662 119.070 0.147 0.000 2.353 111 H HA -0.120 4.433 4.556 -0.006 0.000 0.300 111 H C 2.271 177.675 175.328 0.126 0.000 1.090 111 H CA 1.298 57.444 56.048 0.164 0.000 1.327 111 H CB -0.013 29.847 29.762 0.163 0.000 1.383 111 H HN 0.211 nan 8.280 nan 0.000 0.508 112 V N 0.490 120.543 119.914 0.233 0.000 2.219 112 V HA -0.296 3.820 4.120 -0.006 0.000 0.248 112 V C 2.499 178.687 176.094 0.157 0.000 1.053 112 V CA 1.855 64.252 62.300 0.161 0.000 1.009 112 V CB -0.659 31.246 31.823 0.138 0.000 0.636 112 V HN 0.263 nan 8.190 nan 0.000 0.445 113 V N -0.008 120.003 119.914 0.162 0.000 2.278 113 V HA -0.356 3.760 4.120 -0.006 0.000 0.251 113 V C 2.550 178.726 176.094 0.138 0.000 1.062 113 V CA 2.782 65.170 62.300 0.146 0.000 1.038 113 V CB -1.340 30.566 31.823 0.138 0.000 0.646 113 V HN 0.663 nan 8.190 nan 0.000 0.447 114 T N 0.169 114.814 114.554 0.151 0.000 2.720 114 T HA -0.126 4.220 4.350 -0.006 0.000 0.268 114 T C 1.905 176.653 174.700 0.079 0.000 1.037 114 T CA 1.566 63.736 62.100 0.118 0.000 1.144 114 T CB -0.737 68.209 68.868 0.128 0.000 0.864 114 T HN 0.659 nan 8.240 nan 0.000 0.444 115 G N 1.682 110.539 108.800 0.094 0.000 2.511 115 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.216 115 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.216 115 G C 1.512 176.450 174.900 0.063 0.000 1.218 115 G CA 0.860 46.002 45.100 0.070 0.000 0.788 115 G HN 0.504 nan 8.290 nan 0.000 0.560 116 I N 0.484 121.103 120.570 0.081 0.000 2.151 116 I HA -0.208 3.958 4.170 -0.006 0.000 0.243 116 I C 2.688 178.855 176.117 0.083 0.000 1.080 116 I CA 1.643 62.992 61.300 0.082 0.000 1.339 116 I CB -0.373 37.688 38.000 0.103 0.000 1.039 116 I HN 0.326 nan 8.210 nan 0.000 0.409 117 E N 1.297 121.558 120.200 0.101 0.000 2.033 117 E HA -0.310 4.037 4.350 -0.006 0.000 0.199 117 E C 2.305 178.939 176.600 0.056 0.000 1.011 117 E CA 1.740 58.209 56.400 0.115 0.000 0.815 117 E CB -0.108 29.668 29.700 0.128 0.000 0.755 117 E HN 0.484 nan 8.360 nan 0.000 0.451 118 A N 1.258 124.096 122.820 0.030 0.000 1.927 118 A HA -0.255 4.061 4.320 -0.006 0.000 0.220 118 A C 2.375 179.948 177.584 -0.019 0.000 1.185 118 A CA 2.557 54.588 52.037 -0.009 0.000 0.639 118 A CB -0.946 18.040 19.000 -0.024 0.000 0.820 118 A HN 0.461 nan 8.150 nan 0.000 0.451 119 A N -0.866 121.954 122.820 0.001 0.000 1.835 119 A HA -0.114 4.202 4.320 -0.006 0.000 0.215 119 A C 2.183 179.755 177.584 -0.020 0.000 1.199 119 A CA 2.108 54.143 52.037 -0.004 0.000 0.615 119 A CB -0.602 18.407 19.000 0.014 0.000 0.838 119 A HN 0.422 nan 8.150 nan 0.000 0.444 120 M N -0.234 119.364 119.600 -0.005 0.000 2.103 120 M HA -0.193 4.283 4.480 -0.006 0.000 0.255 120 M C 2.131 178.356 176.300 -0.124 0.000 1.074 120 M CA 1.511 56.790 55.300 -0.035 0.000 1.090 120 M CB -1.613 31.004 32.600 0.029 0.000 1.325 120 M HN 0.405 nan 8.290 nan 0.000 0.403 121 L N -0.507 120.638 121.223 -0.130 0.000 2.353 121 L HA -0.209 4.127 4.340 -0.006 0.000 0.220 121 L C 2.052 178.827 176.870 -0.158 0.000 1.133 121 L CA 0.790 55.519 54.840 -0.185 0.000 0.798 121 L CB -0.648 41.332 42.059 -0.133 0.000 0.922 121 L HN 0.295 nan 8.230 nan 0.000 0.445 122 D N 0.156 120.489 120.400 -0.113 0.000 2.149 122 D HA -0.101 4.535 4.640 -0.006 0.000 0.206 122 D C 2.292 178.537 176.300 -0.091 0.000 0.967 122 D CA 0.999 54.940 54.000 -0.098 0.000 0.848 122 D CB 0.130 40.897 40.800 -0.056 0.000 0.998 122 D HN 0.126 nan 8.370 nan 0.000 0.474 123 L N 0.073 121.251 121.223 -0.076 0.000 1.976 123 L HA -0.141 4.195 4.340 -0.006 0.000 0.209 123 L C 2.443 179.253 176.870 -0.099 0.000 1.071 123 L CA 0.752 55.550 54.840 -0.071 0.000 0.746 123 L CB -0.613 41.421 42.059 -0.043 0.000 0.890 123 L HN 0.168 nan 8.230 nan 0.000 0.432 124 L N 0.417 121.569 121.223 -0.118 0.000 2.447 124 L HA -0.086 4.250 4.340 -0.006 0.000 0.225 124 L C 2.005 178.803 176.870 -0.119 0.000 1.148 124 L CA 1.696 56.464 54.840 -0.121 0.000 0.808 124 L CB -0.783 41.118 42.059 -0.263 0.000 0.928 124 L HN 0.154 nan 8.230 nan 0.000 0.448 125 G N -1.636 107.084 108.800 -0.133 0.000 2.459 125 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.213 125 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.213 125 G C 1.354 176.183 174.900 -0.117 0.000 1.155 125 G CA 0.382 45.405 45.100 -0.128 0.000 0.811 125 G HN 0.533 nan 8.290 nan 0.000 0.534 126 Q N -0.564 119.149 119.800 -0.146 0.000 2.245 126 Q HA -0.041 4.296 4.340 -0.006 0.000 0.201 126 Q C 2.034 177.906 176.000 -0.214 0.000 0.955 126 Q CA 0.945 56.621 55.803 -0.211 0.000 0.870 126 Q CB -0.068 28.451 28.738 -0.364 0.000 0.945 126 Q HN 0.617 nan 8.270 nan 0.000 0.461 127 H N 0.024 118.934 119.070 -0.266 0.000 2.556 127 H HA 0.127 4.679 4.556 -0.006 0.000 0.268 127 H C 0.987 176.264 175.328 -0.085 0.000 0.996 127 H CA 0.662 56.605 56.048 -0.176 0.000 1.157 127 H CB 0.226 29.911 29.762 -0.128 0.000 1.355 127 H HN 0.114 nan 8.280 nan 0.000 0.597 128 L N -2.230 118.886 121.223 -0.178 0.000 2.993 128 L HA 0.301 4.637 4.340 -0.006 0.000 0.264 128 L C 1.433 178.238 176.870 -0.108 0.000 1.154 128 L CA 0.403 55.133 54.840 -0.184 0.000 0.972 128 L CB 0.806 42.776 42.059 -0.147 0.000 1.373 128 L HN 0.401 nan 8.230 nan 0.000 0.564 129 G N 1.726 110.473 108.800 -0.089 0.000 2.136 129 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.242 129 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.242 129 G C 0.089 174.962 174.900 -0.046 0.000 0.989 129 G CA 0.266 45.332 45.100 -0.056 0.000 0.682 129 G HN 0.283 nan 8.290 nan 0.000 0.522 130 V N -1.783 118.097 119.914 -0.058 0.000 2.735 130 V HA 0.757 4.873 4.120 -0.006 0.000 0.310 130 V C 0.302 176.362 176.094 -0.057 0.000 1.061 130 V CA -0.986 61.287 62.300 -0.045 0.000 0.913 130 V CB 1.454 33.250 31.823 -0.044 0.000 1.005 130 V HN 0.631 nan 8.190 nan 0.000 0.428 131 N N 2.210 120.892 118.700 -0.030 0.000 2.415 131 N HA 0.180 4.916 4.740 -0.006 0.000 0.248 131 N C 0.961 176.387 175.510 -0.140 0.000 1.271 131 N CA -0.334 52.681 53.050 -0.058 0.000 0.913 131 N CB 1.449 40.004 38.487 0.112 0.000 1.129 131 N HN 0.459 nan 8.380 nan 0.000 0.444 132 V N 1.235 120.932 119.914 -0.362 0.000 2.278 132 V HA -0.364 3.752 4.120 -0.006 0.000 0.251 132 V C 2.699 178.725 176.094 -0.113 0.000 1.062 132 V CA 2.526 64.641 62.300 -0.308 0.000 1.038 132 V CB -1.458 30.076 31.823 -0.481 0.000 0.646 132 V HN 0.940 nan 8.190 nan 0.000 0.447 133 A N -0.481 122.374 122.820 0.058 0.000 1.997 133 A HA -0.258 4.059 4.320 -0.006 0.000 0.221 133 A C 2.290 179.898 177.584 0.041 0.000 1.172 133 A CA 2.394 54.520 52.037 0.148 0.000 0.645 133 A CB -0.638 18.523 19.000 0.270 0.000 0.813 133 A HN 0.553 nan 8.150 nan 0.000 0.454 134 S N -0.932 114.777 115.700 0.016 0.000 2.603 134 S HA 0.265 4.731 4.470 -0.006 0.000 0.220 134 S C 0.940 175.527 174.600 -0.023 0.000 0.967 134 S CA 0.311 58.507 58.200 -0.007 0.000 0.920 134 S CB -0.116 63.078 63.200 -0.011 0.000 0.773 134 S HN 0.510 nan 8.310 nan 0.000 0.529 135 L N 0.686 121.890 121.223 -0.031 0.000 2.906 135 L HA 0.410 4.747 4.340 -0.006 0.000 0.255 135 L C -0.524 176.344 176.870 -0.003 0.000 1.166 135 L CA 0.146 54.968 54.840 -0.029 0.000 0.977 135 L CB 0.282 42.299 42.059 -0.070 0.000 1.313 135 L HN 0.152 nan 8.230 nan 0.000 0.549 136 L N -0.413 120.805 121.223 -0.007 0.000 2.322 136 L HA 0.593 4.929 4.340 -0.006 0.000 0.281 136 L C 1.319 178.175 176.870 -0.023 0.000 1.014 136 L CA -0.223 54.614 54.840 -0.004 0.000 0.815 136 L CB 1.515 43.566 42.059 -0.013 0.000 1.247 136 L HN 0.208 nan 8.230 nan 0.000 0.421 137 G N 2.960 111.751 108.800 -0.016 0.000 2.774 137 G HA2 -0.398 3.559 3.960 -0.006 0.000 0.342 137 G HA3 -0.398 3.559 3.960 -0.006 0.000 0.342 137 G C 0.429 175.311 174.900 -0.029 0.000 1.185 137 G CA 0.976 46.056 45.100 -0.032 0.000 0.956 137 G HN 0.704 nan 8.290 nan 0.000 0.561 138 D N 1.953 122.328 120.400 -0.042 0.000 2.433 138 D HA 0.496 5.132 4.640 -0.006 0.000 0.211 138 D C 1.007 177.288 176.300 -0.033 0.000 1.114 138 D CA 1.832 55.812 54.000 -0.034 0.000 0.837 138 D CB 0.742 41.520 40.800 -0.037 0.000 0.984 138 D HN 1.576 nan 8.370 nan 0.000 0.505 139 G N 0.725 109.503 108.800 -0.035 0.000 2.462 139 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.685 139 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.685 139 G C -0.788 174.091 174.900 -0.034 0.000 1.295 139 G CA -1.048 44.035 45.100 -0.028 0.000 0.941 139 G HN 0.162 nan 8.290 nan 0.000 0.554 140 Q N -0.227 119.561 119.800 -0.020 0.000 2.286 140 Q HA 0.347 4.684 4.340 -0.006 0.000 0.290 140 Q C 1.134 177.111 176.000 -0.038 0.000 1.049 140 Q CA 0.707 56.499 55.803 -0.018 0.000 0.923 140 Q CB 0.474 29.211 28.738 -0.002 0.000 1.183 140 Q HN 0.504 nan 8.270 nan 0.000 0.383 141 Q N 2.826 122.595 119.800 -0.053 0.000 2.353 141 Q HA 0.151 4.488 4.340 -0.006 0.000 0.240 141 Q C -0.151 175.817 176.000 -0.053 0.000 0.868 141 Q CA 0.615 56.377 55.803 -0.068 0.000 0.944 141 Q CB 0.917 29.590 28.738 -0.108 0.000 1.104 141 Q HN 0.715 nan 8.270 nan 0.000 0.531 142 R N -1.003 119.473 120.500 -0.040 0.000 2.817 142 R HA 0.531 4.867 4.340 -0.006 0.000 0.268 142 R C 0.458 176.745 176.300 -0.022 0.000 1.027 142 R CA -0.058 56.026 56.100 -0.028 0.000 0.928 142 R CB 0.490 30.778 30.300 -0.020 0.000 1.228 142 R HN -0.106 nan 8.270 nan 0.000 0.469 143 S N -1.689 113.999 115.700 -0.020 0.000 2.520 143 S HA 0.078 4.544 4.470 -0.006 0.000 0.219 143 S C -0.090 174.494 174.600 -0.026 0.000 1.028 143 S CA -0.260 57.925 58.200 -0.026 0.000 0.921 143 S CB -0.150 63.035 63.200 -0.025 0.000 0.844 143 S HN 0.680 nan 8.310 nan 0.000 0.495 144 E N 0.245 120.439 120.200 -0.010 0.000 2.343 144 E HA 0.691 5.038 4.350 -0.006 0.000 0.270 144 E C -1.691 174.927 176.600 0.030 0.000 0.895 144 E CA -1.251 55.152 56.400 0.005 0.000 0.767 144 E CB 2.281 31.983 29.700 0.005 0.000 1.248 144 E HN -0.024 nan 8.360 nan 0.000 0.440 145 V N 1.690 121.640 119.914 0.059 0.000 2.409 145 V HA 0.205 4.321 4.120 -0.006 0.000 0.290 145 V C -0.262 175.894 176.094 0.104 0.000 1.017 145 V CA -0.703 61.654 62.300 0.095 0.000 0.841 145 V CB 1.176 33.083 31.823 0.139 0.000 1.003 145 V HN 0.787 nan 8.190 nan 0.000 0.426 146 E N 5.410 125.658 120.200 0.081 0.000 2.360 146 E HA 0.395 4.741 4.350 -0.006 0.000 0.269 146 E C -0.635 176.009 176.600 0.073 0.000 1.022 146 E CA -0.353 56.090 56.400 0.072 0.000 0.887 146 E CB 0.680 30.403 29.700 0.039 0.000 0.990 146 E HN 0.503 nan 8.360 nan 0.000 0.426 147 M N 3.621 123.285 119.600 0.107 0.000 2.716 147 M HA 0.352 4.829 4.480 -0.006 0.000 0.307 147 M C -0.696 175.557 176.300 -0.078 0.000 1.223 147 M CA -1.150 54.187 55.300 0.061 0.000 0.871 147 M CB 1.162 33.888 32.600 0.210 0.000 1.739 147 M HN 0.428 nan 8.290 nan 0.000 0.475 148 L N -0.440 120.569 121.223 -0.356 0.000 2.304 148 L HA 0.973 5.309 4.340 -0.006 0.000 0.268 148 L C 0.361 176.437 176.870 -1.322 0.000 1.010 148 L CA -0.732 53.694 54.840 -0.689 0.000 0.813 148 L CB 0.131 41.910 42.059 -0.467 0.000 1.315 148 L HN 0.724 nan 8.230 nan 0.000 0.445 149 G N -0.279 107.671 108.800 -1.417 0.000 2.391 149 G HA2 0.266 4.223 3.960 -0.006 0.000 0.305 149 G HA3 0.266 4.223 3.960 -0.006 0.000 0.305 149 G C -1.048 173.671 174.900 -0.302 0.000 1.072 149 G CA -0.135 44.289 45.100 -1.126 0.000 1.016 149 G HN 0.528 nan 8.290 nan 0.000 0.418 150 Y N 4.553 124.675 120.300 -0.297 0.000 2.573 150 Y HA 0.255 4.802 4.550 -0.006 0.000 0.346 150 Y C 0.636 176.706 175.900 0.284 0.000 1.198 150 Y CA -1.127 56.944 58.100 -0.048 0.000 1.627 150 Y CB -0.155 38.303 38.460 -0.003 0.000 1.457 150 Y HN 0.299 nan 8.280 nan 0.000 0.483 151 L N 5.554 127.016 121.223 0.398 0.000 2.349 151 L HA 0.311 4.647 4.340 -0.006 0.000 0.275 151 L C -0.319 176.679 176.870 0.212 0.000 1.115 151 L CA 0.005 55.107 54.840 0.437 0.000 0.820 151 L CB 0.539 42.718 42.059 0.199 0.000 1.135 151 L HN 0.369 nan 8.230 nan 0.000 0.445 152 F N 0.870 120.994 119.950 0.290 0.000 2.782 152 F HA 0.578 5.101 4.527 -0.007 0.000 0.366 152 F C -0.396 175.454 175.800 0.084 0.000 1.171 152 F CA -0.618 57.354 58.000 -0.047 0.000 1.064 152 F CB 1.390 40.199 39.000 -0.318 0.000 1.449 152 F HN 0.056 nan 8.300 nan 0.000 0.520 153 F N 1.171 121.239 119.950 0.197 0.000 2.469 153 F HA 0.638 5.161 4.527 -0.006 0.000 0.332 153 F C 0.205 176.005 175.800 -0.001 0.000 1.103 153 F CA -1.800 56.253 58.000 0.089 0.000 0.979 153 F CB 0.946 39.974 39.000 0.047 0.000 1.137 153 F HN 0.243 nan 8.300 nan 0.000 0.463 154 V N 2.580 122.597 119.914 0.171 0.000 2.311 154 V HA 0.722 4.839 4.120 -0.006 0.000 0.275 154 V C 0.534 176.595 176.094 -0.055 0.000 1.022 154 V CA -0.739 61.558 62.300 -0.006 0.000 0.830 154 V CB 0.708 32.545 31.823 0.023 0.000 1.012 154 V HN 0.771 nan 8.190 nan 0.000 0.452 155 G N 3.314 112.041 108.800 -0.122 0.000 2.398 155 G HA2 0.251 4.207 3.960 -0.006 0.000 0.246 155 G HA3 0.251 4.207 3.960 -0.006 0.000 0.246 155 G C 0.412 175.200 174.900 -0.187 0.000 1.289 155 G CA -0.089 44.927 45.100 -0.140 0.000 0.869 155 G HN 1.073 nan 8.290 nan 0.000 0.543 156 N N 1.134 119.755 118.700 -0.133 0.000 2.348 156 N HA -0.102 4.635 4.740 -0.006 0.000 0.286 156 N C 2.029 177.428 175.510 -0.187 0.000 1.371 156 N CA 0.181 53.155 53.050 -0.125 0.000 0.966 156 N CB 0.322 38.762 38.487 -0.078 0.000 1.356 156 N HN 0.668 nan 8.380 nan 0.000 0.490 157 R N 3.377 123.733 120.500 -0.240 0.000 2.091 157 R HA -0.100 4.237 4.340 -0.006 0.000 0.238 157 R C 1.027 177.238 176.300 -0.149 0.000 1.136 157 R CA 0.907 56.819 56.100 -0.314 0.000 0.959 157 R CB -0.285 29.868 30.300 -0.245 0.000 0.856 157 R HN 0.259 nan 8.270 nan 0.000 0.437 158 K N 0.837 121.183 120.400 -0.090 0.000 2.520 158 K HA -0.057 4.259 4.320 -0.006 0.000 0.197 158 K C 1.134 177.705 176.600 -0.047 0.000 1.044 158 K CA 1.186 57.443 56.287 -0.050 0.000 0.938 158 K CB 0.017 32.496 32.500 -0.034 0.000 0.767 158 K HN 0.444 nan 8.250 nan 0.000 0.481 159 A N 1.382 124.162 122.820 -0.066 0.000 2.610 159 A HA 0.101 4.418 4.320 -0.006 0.000 0.286 159 A C 0.219 177.775 177.584 -0.047 0.000 1.306 159 A CA -0.124 51.891 52.037 -0.036 0.000 0.942 159 A CB 0.056 19.042 19.000 -0.024 0.000 1.112 159 A HN 0.214 nan 8.150 nan 0.000 0.527 160 T N -3.076 111.407 114.554 -0.118 0.000 3.105 160 T HA 0.484 4.831 4.350 -0.006 0.000 0.321 160 T C -2.921 171.630 174.700 -0.249 0.000 1.135 160 T CA -1.143 60.779 62.100 -0.297 0.000 1.053 160 T CB 2.120 70.731 68.868 -0.430 0.000 1.133 160 T HN -0.052 nan 8.240 nan 0.000 0.463 161 P HA 0.214 nan 4.420 nan 0.000 0.263 161 P C -0.100 177.103 177.300 -0.161 0.000 1.386 161 P CA -0.236 62.780 63.100 -0.140 0.000 0.797 161 P CB -0.068 31.604 31.700 -0.048 0.000 1.381 162 L N 2.125 123.220 121.223 -0.214 0.000 2.357 162 L HA 0.331 4.668 4.340 -0.006 0.000 0.273 162 L C -1.498 175.271 176.870 -0.169 0.000 1.080 162 L CA -2.336 52.375 54.840 -0.215 0.000 0.803 162 L CB 0.953 42.865 42.059 -0.246 0.000 1.174 162 L HN -0.181 nan 8.230 nan 0.000 0.443 163 P HA 0.025 nan 4.420 nan 0.000 0.237 163 P C -1.213 175.871 177.300 -0.361 0.000 1.788 163 P CA 0.008 62.982 63.100 -0.209 0.000 1.061 163 P CB -0.480 31.185 31.700 -0.059 0.000 1.967 164 Y N 1.837 122.037 120.300 -0.167 0.000 2.477 164 Y HA 0.102 4.648 4.550 -0.006 0.000 0.349 164 Y C 1.797 177.665 175.900 -0.054 0.000 0.977 164 Y CA -0.467 57.558 58.100 -0.125 0.000 1.214 164 Y CB 0.873 39.266 38.460 -0.113 0.000 1.124 164 Y HN 0.349 nan 8.280 nan 0.000 0.521 165 Q N 1.879 121.748 119.800 0.115 0.000 2.624 165 Q HA 0.352 4.689 4.340 -0.006 0.000 0.256 165 Q C -0.477 175.348 176.000 -0.293 0.000 1.119 165 Q CA 0.049 55.840 55.803 -0.019 0.000 0.995 165 Q CB 0.655 29.402 28.738 0.015 0.000 1.318 165 Q HN 0.611 nan 8.270 nan 0.000 0.534 166 S N -0.430 114.995 115.700 -0.459 0.000 2.586 166 S HA 0.249 4.715 4.470 -0.006 0.000 0.277 166 S C -1.288 173.127 174.600 -0.309 0.000 1.131 166 S CA -1.061 56.788 58.200 -0.587 0.000 0.848 166 S CB 1.400 64.489 63.200 -0.185 0.000 1.091 166 S HN 0.710 nan 8.310 nan 0.000 0.453 167 Q N 1.293 121.010 119.800 -0.137 0.000 3.075 167 Q HA 0.314 4.650 4.340 -0.006 0.000 0.318 167 Q C -2.080 173.942 176.000 0.037 0.000 0.907 167 Q CA -1.943 53.857 55.803 -0.006 0.000 0.882 167 Q CB 1.398 30.184 28.738 0.080 0.000 1.386 167 Q HN 0.591 nan 8.270 nan 0.000 0.408 168 P HA -0.197 nan 4.420 nan 0.000 0.219 168 P C 0.012 177.323 177.300 0.019 0.000 1.146 168 P CA 1.345 64.456 63.100 0.018 0.000 0.808 168 P CB 0.513 32.216 31.700 0.004 0.000 0.779 169 D N -0.474 119.933 120.400 0.012 0.000 2.323 169 D HA -0.026 4.611 4.640 -0.006 0.000 0.218 169 D C 0.562 176.872 176.300 0.015 0.000 0.973 169 D CA 0.084 54.091 54.000 0.010 0.000 0.890 169 D CB -0.838 39.963 40.800 0.001 0.000 1.011 169 D HN 0.196 nan 8.370 nan 0.000 0.499 170 D N 0.903 121.313 120.400 0.016 0.000 2.844 170 D HA -0.130 4.506 4.640 -0.006 0.000 0.217 170 D C 1.562 177.882 176.300 0.034 0.000 1.121 170 D CA 0.684 54.694 54.000 0.016 0.000 0.829 170 D CB 0.938 41.757 40.800 0.032 0.000 1.194 170 D HN -0.020 nan 8.370 nan 0.000 0.513 171 S N 2.899 118.613 115.700 0.024 0.000 2.357 171 S HA -0.186 4.281 4.470 -0.006 0.000 0.221 171 S C 1.563 176.209 174.600 0.077 0.000 1.031 171 S CA 0.289 58.512 58.200 0.038 0.000 0.982 171 S CB -0.430 62.783 63.200 0.022 0.000 0.853 171 S HN 0.713 nan 8.310 nan 0.000 0.458 172 C N 3.987 123.352 119.300 0.109 0.000 2.447 172 C HA 0.035 4.492 4.460 -0.006 0.000 0.402 172 C C 1.752 176.872 174.990 0.217 0.000 1.473 172 C CA -0.195 58.950 59.018 0.213 0.000 1.402 172 C CB -2.225 25.791 27.740 0.460 0.000 2.435 172 C HN 0.591 nan 8.230 nan 0.000 0.626 173 D N 3.304 123.804 120.400 0.167 0.000 2.268 173 D HA -0.222 4.414 4.640 -0.006 0.000 0.189 173 D C 1.668 178.064 176.300 0.161 0.000 1.010 173 D CA 2.428 56.518 54.000 0.150 0.000 0.862 173 D CB -0.260 40.633 40.800 0.154 0.000 0.943 173 D HN 0.960 nan 8.370 nan 0.000 0.451 174 W N 0.781 122.097 121.300 0.026 0.000 2.355 174 W HA -0.252 4.407 4.660 -0.001 0.000 0.309 174 W C 2.028 178.501 176.519 -0.077 0.000 1.206 174 W CA 0.846 58.158 57.345 -0.055 0.000 1.284 174 W CB -0.851 28.542 29.460 -0.111 0.000 1.145 174 W HN 0.075 nan 8.180 nan 0.000 0.502 175 Y N 0.907 121.166 120.300 -0.069 0.000 2.283 175 Y HA -0.267 4.279 4.550 -0.007 0.000 0.285 175 Y C 2.905 178.717 175.900 -0.147 0.000 1.176 175 Y CA 2.734 60.753 58.100 -0.134 0.000 1.229 175 Y CB -0.828 37.654 38.460 0.036 0.000 0.975 175 Y HN 0.047 nan 8.280 nan 0.000 0.537 176 R N -0.140 120.372 120.500 0.021 0.000 2.075 176 R HA 0.009 4.345 4.340 -0.006 0.000 0.220 176 R C 1.861 178.127 176.300 -0.056 0.000 1.118 176 R CA 0.723 56.843 56.100 0.035 0.000 0.986 176 R CB -0.269 30.061 30.300 0.050 0.000 0.884 176 R HN 0.303 nan 8.270 nan 0.000 0.439 177 L N 1.671 122.791 121.223 -0.171 0.000 2.291 177 L HA -0.035 4.302 4.340 -0.006 0.000 0.214 177 L C 2.212 178.889 176.870 -0.322 0.000 1.120 177 L CA 0.865 55.596 54.840 -0.182 0.000 0.799 177 L CB -0.355 41.627 42.059 -0.128 0.000 0.925 177 L HN 0.274 nan 8.230 nan 0.000 0.446 178 R N -0.920 119.155 120.500 -0.709 0.000 2.369 178 R HA -0.107 4.229 4.340 -0.006 0.000 0.200 178 R C 0.781 176.824 176.300 -0.428 0.000 1.046 178 R CA 0.962 56.575 56.100 -0.812 0.000 1.057 178 R CB -0.388 29.008 30.300 -1.507 0.000 0.888 178 R HN 0.464 nan 8.270 nan 0.000 0.474 179 H N -0.539 118.498 119.070 -0.055 0.000 3.233 179 H HA 0.294 4.847 4.556 -0.006 0.000 0.263 179 H C -0.297 175.013 175.328 -0.028 0.000 1.168 179 H CA -0.319 55.729 56.048 0.000 0.000 1.159 179 H CB 0.769 30.535 29.762 0.008 0.000 1.593 179 H HN 0.185 nan 8.280 nan 0.000 0.580 180 E N 1.185 121.415 120.200 0.050 0.000 2.243 180 E HA 0.153 4.499 4.350 -0.006 0.000 0.260 180 E C 0.056 176.656 176.600 0.000 0.000 0.985 180 E CA -0.689 55.722 56.400 0.018 0.000 0.858 180 E CB 1.866 31.573 29.700 0.012 0.000 1.210 180 E HN 0.239 nan 8.360 nan 0.000 0.411 181 E N 0.445 120.635 120.200 -0.017 0.000 2.366 181 E HA 0.278 4.624 4.350 -0.006 0.000 0.266 181 E C -1.215 175.382 176.600 -0.005 0.000 1.015 181 E CA -0.163 56.222 56.400 -0.025 0.000 0.906 181 E CB 0.345 30.021 29.700 -0.041 0.000 0.979 181 E HN 0.447 nan 8.360 nan 0.000 0.443 182 A N 6.582 129.408 122.820 0.009 0.000 2.702 182 A HA 0.316 4.633 4.320 -0.006 0.000 0.305 182 A C -0.396 177.146 177.584 -0.070 0.000 1.213 182 A CA -0.669 51.382 52.037 0.023 0.000 0.745 182 A CB 0.697 19.775 19.000 0.130 0.000 1.161 182 A HN 0.657 nan 8.150 nan 0.000 0.445 183 M N 1.617 121.110 119.600 -0.178 0.000 2.596 183 M HA 0.185 4.662 4.480 -0.006 0.000 0.364 183 M C 0.309 176.367 176.300 -0.405 0.000 1.158 183 M CA 0.363 55.437 55.300 -0.377 0.000 0.940 183 M CB -0.499 31.966 32.600 -0.225 0.000 1.388 183 M HN 0.778 nan 8.290 nan 0.000 0.522 184 T N -4.042 110.341 114.554 -0.285 0.000 2.864 184 T HA 0.558 4.904 4.350 -0.006 0.000 0.299 184 T C -2.573 172.071 174.700 -0.093 0.000 1.166 184 T CA -1.339 60.653 62.100 -0.181 0.000 1.007 184 T CB 2.587 71.398 68.868 -0.094 0.000 1.219 184 T HN -0.263 nan 8.240 nan 0.000 0.506 185 P HA -0.104 nan 4.420 nan 0.000 0.214 185 P C 1.108 178.432 177.300 0.041 0.000 1.163 185 P CA 1.255 64.375 63.100 0.033 0.000 0.889 185 P CB -0.015 31.704 31.700 0.032 0.000 0.790 186 D N -0.671 119.741 120.400 0.021 0.000 2.104 186 D HA -0.159 4.477 4.640 -0.006 0.000 0.194 186 D C 2.002 178.326 176.300 0.040 0.000 0.994 186 D CA 1.678 55.694 54.000 0.026 0.000 0.830 186 D CB -0.799 40.009 40.800 0.013 0.000 0.959 186 D HN 0.061 nan 8.370 nan 0.000 0.452 187 A N 0.995 123.832 122.820 0.028 0.000 1.917 187 A HA -0.194 4.123 4.320 -0.006 0.000 0.219 187 A C 2.611 180.253 177.584 0.096 0.000 1.182 187 A CA 1.679 53.743 52.037 0.044 0.000 0.633 187 A CB -0.831 18.177 19.000 0.013 0.000 0.819 187 A HN 0.169 nan 8.150 nan 0.000 0.448 188 V N -0.559 119.428 119.914 0.121 0.000 2.270 188 V HA -0.214 3.902 4.120 -0.006 0.000 0.245 188 V C 2.560 178.728 176.094 0.124 0.000 1.043 188 V CA 1.857 64.267 62.300 0.183 0.000 1.014 188 V CB -0.919 31.055 31.823 0.251 0.000 0.645 188 V HN 0.371 nan 8.190 nan 0.000 0.447 189 V N 0.221 120.188 119.914 0.088 0.000 2.324 189 V HA -0.319 3.798 4.120 -0.006 0.000 0.250 189 V C 2.591 178.745 176.094 0.099 0.000 1.060 189 V CA 2.513 64.859 62.300 0.076 0.000 1.042 189 V CB -0.868 30.996 31.823 0.068 0.000 0.650 189 V HN 0.492 nan 8.190 nan 0.000 0.450 190 R N -0.426 120.131 120.500 0.096 0.000 2.070 190 R HA -0.172 4.165 4.340 -0.006 0.000 0.233 190 R C 2.323 178.718 176.300 0.157 0.000 1.137 190 R CA 1.852 58.016 56.100 0.105 0.000 0.945 190 R CB -0.434 29.913 30.300 0.078 0.000 0.845 190 R HN 0.424 nan 8.270 nan 0.000 0.430 191 L N 0.801 122.127 121.223 0.173 0.000 2.127 191 L HA -0.128 4.208 4.340 -0.006 0.000 0.211 191 L C 2.234 179.320 176.870 0.361 0.000 1.089 191 L CA 1.986 56.981 54.840 0.258 0.000 0.757 191 L CB -0.464 41.756 42.059 0.269 0.000 0.899 191 L HN 0.287 nan 8.230 nan 0.000 0.434 192 A N -0.900 122.035 122.820 0.192 0.000 1.840 192 A HA -0.172 4.145 4.320 -0.006 0.000 0.214 192 A C 2.070 179.770 177.584 0.194 0.000 1.198 192 A CA 1.375 53.428 52.037 0.026 0.000 0.608 192 A CB -0.627 18.146 19.000 -0.378 0.000 0.839 192 A HN 0.508 nan 8.150 nan 0.000 0.443 193 E N 0.023 120.376 120.200 0.256 0.000 2.068 193 E HA -0.299 4.047 4.350 -0.006 0.000 0.207 193 E C 2.305 179.120 176.600 0.357 0.000 1.032 193 E CA 1.360 57.959 56.400 0.332 0.000 0.839 193 E CB -0.471 29.325 29.700 0.160 0.000 0.758 193 E HN 0.594 nan 8.360 nan 0.000 0.457 194 A N 1.651 124.663 122.820 0.320 0.000 1.873 194 A HA -0.226 4.091 4.320 -0.006 0.000 0.218 194 A C 2.486 180.301 177.584 0.384 0.000 1.193 194 A CA 2.294 54.547 52.037 0.359 0.000 0.629 194 A CB -0.931 18.307 19.000 0.396 0.000 0.826 194 A HN 0.341 nan 8.150 nan 0.000 0.447 195 A N -1.885 121.160 122.820 0.375 0.000 1.978 195 A HA -0.175 4.141 4.320 -0.006 0.000 0.220 195 A C 2.100 179.807 177.584 0.205 0.000 1.170 195 A CA 1.724 53.745 52.037 -0.026 0.000 0.636 195 A CB -0.804 18.078 19.000 -0.197 0.000 0.810 195 A HN 0.846 nan 8.150 nan 0.000 0.448 196 Y N 0.593 121.054 120.300 0.268 0.000 2.352 196 Y HA -0.169 4.379 4.550 -0.002 0.000 0.292 196 Y C 2.199 178.148 175.900 0.082 0.000 1.136 196 Y CA 1.793 60.059 58.100 0.275 0.000 1.227 196 Y CB 0.104 38.852 38.460 0.479 0.000 0.991 196 Y HN 0.339 nan 8.280 nan 0.000 0.545 197 E N 0.592 120.936 120.200 0.241 0.000 2.016 197 E HA -0.190 4.157 4.350 -0.006 0.000 0.190 197 E C 2.010 178.516 176.600 -0.157 0.000 0.985 197 E CA 1.328 57.780 56.400 0.087 0.000 0.802 197 E CB -0.428 29.358 29.700 0.144 0.000 0.762 197 E HN 0.254 nan 8.360 nan 0.000 0.448 198 K N 0.024 120.244 120.400 -0.301 0.000 2.217 198 K HA -0.098 4.219 4.320 -0.006 0.000 0.202 198 K C 1.176 177.173 176.600 -1.005 0.000 1.051 198 K CA 1.112 56.988 56.287 -0.685 0.000 0.952 198 K CB -0.052 31.858 32.500 -0.984 0.000 0.736 198 K HN 0.166 nan 8.250 nan 0.000 0.453 199 Y N -2.285 117.703 120.300 -0.521 0.000 2.425 199 Y HA 0.335 4.881 4.550 -0.008 0.000 0.261 199 Y C 0.945 176.354 175.900 -0.818 0.000 1.084 199 Y CA -0.309 57.342 58.100 -0.748 0.000 1.248 199 Y CB 0.503 38.210 38.460 -1.255 0.000 1.270 199 Y HN 0.019 nan 8.280 nan 0.000 0.524 200 G N 1.552 109.984 108.800 -0.615 0.000 2.359 200 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.298 200 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.298 200 G C -0.448 174.127 174.900 -0.541 0.000 1.030 200 G CA -0.277 44.378 45.100 -0.742 0.000 1.149 200 G HN 0.131 nan 8.290 nan 0.000 0.512 201 F N -0.067 119.712 119.950 -0.285 0.000 2.471 201 F HA 0.285 4.811 4.527 -0.002 0.000 0.353 201 F C 1.545 177.123 175.800 -0.369 0.000 1.113 201 F CA -0.643 57.130 58.000 -0.379 0.000 1.262 201 F CB 0.669 39.287 39.000 -0.638 0.000 1.146 201 F HN 0.143 nan 8.300 nan 0.000 0.578 202 N N 0.536 119.174 118.700 -0.104 0.000 2.388 202 N HA -0.015 4.722 4.740 -0.006 0.000 0.176 202 N C -0.665 174.717 175.510 -0.213 0.000 1.062 202 N CA 0.589 53.609 53.050 -0.050 0.000 0.895 202 N CB 0.342 38.832 38.487 0.006 0.000 1.018 202 N HN 0.553 nan 8.380 nan 0.000 0.456 203 D N -0.570 119.561 120.400 -0.448 0.000 2.671 203 D HA 0.346 4.983 4.640 -0.006 0.000 0.232 203 D C -0.749 175.039 176.300 -0.854 0.000 1.114 203 D CA -0.291 53.427 54.000 -0.471 0.000 0.858 203 D CB 1.658 42.324 40.800 -0.224 0.000 1.544 203 D HN -0.162 nan 8.370 nan 0.000 0.471 204 F N 0.314 120.106 119.950 -0.263 0.000 2.679 204 F HA 0.542 5.067 4.527 -0.004 0.000 0.341 204 F C 0.346 175.945 175.800 -0.336 0.000 1.095 204 F CA -0.905 56.893 58.000 -0.337 0.000 1.004 204 F CB 1.973 40.773 39.000 -0.334 0.000 1.388 204 F HN -0.015 nan 8.300 nan 0.000 0.505 205 K N 0.972 121.301 120.400 -0.118 0.000 2.546 205 K HA 0.666 4.982 4.320 -0.006 0.000 0.264 205 K C -2.462 173.998 176.600 -0.234 0.000 0.937 205 K CA -0.766 55.347 56.287 -0.289 0.000 0.833 205 K CB 2.513 34.680 32.500 -0.555 0.000 1.378 205 K HN 0.571 nan 8.250 nan 0.000 0.432 206 L N 3.463 124.525 121.223 -0.268 0.000 2.372 206 L HA 0.447 4.784 4.340 -0.006 0.000 0.274 206 L C -1.066 175.576 176.870 -0.380 0.000 0.988 206 L CA -0.396 54.278 54.840 -0.278 0.000 0.833 206 L CB 1.306 43.248 42.059 -0.195 0.000 1.236 206 L HN 0.632 nan 8.230 nan 0.000 0.410 207 K N 3.535 123.610 120.400 -0.541 0.000 2.382 207 K HA 0.537 4.854 4.320 -0.006 0.000 0.286 207 K C 0.307 176.619 176.600 -0.479 0.000 1.062 207 K CA 0.553 56.518 56.287 -0.536 0.000 1.000 207 K CB 0.249 32.190 32.500 -0.931 0.000 0.954 207 K HN 0.816 nan 8.250 nan 0.000 0.470 208 G N 1.875 110.499 108.800 -0.293 0.000 2.702 208 G HA2 0.476 4.433 3.960 -0.006 0.000 0.254 208 G HA3 0.476 4.433 3.960 -0.006 0.000 0.254 208 G C 0.335 175.197 174.900 -0.063 0.000 1.380 208 G CA -0.590 44.417 45.100 -0.155 0.000 1.042 208 G HN 1.065 nan 8.290 nan 0.000 0.557 209 G N -2.596 106.255 108.800 0.084 0.000 2.160 209 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.244 209 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.244 209 G C 0.559 175.563 174.900 0.173 0.000 1.022 209 G CA 0.640 45.804 45.100 0.106 0.000 0.741 209 G HN 1.105 nan 8.290 nan 0.000 0.508 210 V N -0.891 119.162 119.914 0.232 0.000 2.911 210 V HA 0.443 4.560 4.120 -0.006 0.000 0.237 210 V C 1.608 177.866 176.094 0.273 0.000 1.156 210 V CA 1.323 63.784 62.300 0.269 0.000 1.180 210 V CB 0.074 32.130 31.823 0.388 0.000 0.932 210 V HN 0.335 nan 8.190 nan 0.000 0.483 211 L N -0.514 120.901 121.223 0.321 0.000 2.341 211 L HA 0.774 5.111 4.340 -0.006 0.000 0.267 211 L C 0.369 177.365 176.870 0.210 0.000 1.022 211 L CA -0.811 54.160 54.840 0.218 0.000 0.844 211 L CB 0.949 43.106 42.059 0.164 0.000 1.436 211 L HN 0.162 nan 8.230 nan 0.000 0.483 212 A N -0.031 122.866 122.820 0.129 0.000 2.520 212 A HA 0.315 4.632 4.320 -0.006 0.000 0.245 212 A C 1.223 178.840 177.584 0.055 0.000 1.072 212 A CA 0.421 52.505 52.037 0.080 0.000 0.761 212 A CB 0.129 19.144 19.000 0.025 0.000 1.004 212 A HN 0.927 nan 8.150 nan 0.000 0.499 213 G N 1.814 110.579 108.800 -0.059 0.000 2.513 213 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.219 213 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.219 213 G C 1.069 175.822 174.900 -0.245 0.000 1.160 213 G CA 1.237 46.137 45.100 -0.334 0.000 0.767 213 G HN 0.995 nan 8.290 nan 0.000 0.571 214 E N -0.018 120.062 120.200 -0.200 0.000 2.515 214 E HA 0.042 4.388 4.350 -0.006 0.000 0.201 214 E C 1.870 178.464 176.600 -0.009 0.000 1.071 214 E CA 0.980 57.316 56.400 -0.107 0.000 0.880 214 E CB 0.033 29.654 29.700 -0.132 0.000 0.828 214 E HN 0.646 nan 8.360 nan 0.000 0.540 215 E N 1.100 121.312 120.200 0.019 0.000 2.206 215 E HA -0.059 4.287 4.350 -0.006 0.000 0.195 215 E C 1.557 178.226 176.600 0.115 0.000 0.935 215 E CA 0.117 56.550 56.400 0.056 0.000 0.875 215 E CB 0.239 29.964 29.700 0.041 0.000 0.841 215 E HN 0.313 nan 8.360 nan 0.000 0.477 216 E N 0.590 120.893 120.200 0.173 0.000 2.265 216 E HA -0.154 4.192 4.350 -0.006 0.000 0.196 216 E C 1.824 178.543 176.600 0.198 0.000 0.996 216 E CA 0.720 57.287 56.400 0.279 0.000 0.832 216 E CB 0.010 29.921 29.700 0.353 0.000 0.756 216 E HN 0.206 nan 8.360 nan 0.000 0.491 217 A N 1.511 124.415 122.820 0.140 0.000 2.014 217 A HA -0.162 4.154 4.320 -0.006 0.000 0.218 217 A C 1.920 179.564 177.584 0.100 0.000 1.163 217 A CA 0.885 52.992 52.037 0.116 0.000 0.652 217 A CB -0.066 19.026 19.000 0.153 0.000 0.808 217 A HN 0.044 nan 8.150 nan 0.000 0.449 218 E N 0.439 120.718 120.200 0.131 0.000 2.106 218 E HA -0.091 4.256 4.350 -0.006 0.000 0.192 218 E C 2.134 178.779 176.600 0.076 0.000 0.984 218 E CA 1.291 57.756 56.400 0.108 0.000 0.806 218 E CB -0.499 29.261 29.700 0.099 0.000 0.750 218 E HN 0.548 nan 8.360 nan 0.000 0.458 219 S N 0.833 116.594 115.700 0.102 0.000 2.423 219 S HA -0.058 4.408 4.470 -0.006 0.000 0.231 219 S C 1.882 176.524 174.600 0.069 0.000 1.014 219 S CA 0.441 58.706 58.200 0.109 0.000 0.965 219 S CB 0.038 63.363 63.200 0.208 0.000 0.785 219 S HN 0.152 nan 8.310 nan 0.000 0.495 220 I N 1.210 121.809 120.570 0.048 0.000 2.333 220 I HA -0.042 4.125 4.170 -0.006 0.000 0.246 220 I C 2.266 178.368 176.117 -0.024 0.000 1.106 220 I CA 0.825 62.126 61.300 0.001 0.000 1.411 220 I CB -1.424 36.567 38.000 -0.014 0.000 1.082 220 I HN 0.142 nan 8.210 nan 0.000 0.420 221 V N 1.587 121.474 119.914 -0.044 0.000 2.261 221 V HA -0.256 3.860 4.120 -0.006 0.000 0.246 221 V C 2.871 178.959 176.094 -0.010 0.000 1.047 221 V CA 1.860 64.121 62.300 -0.065 0.000 1.015 221 V CB -1.469 30.308 31.823 -0.077 0.000 0.642 221 V HN 0.421 nan 8.190 nan 0.000 0.446 222 A N -0.091 122.737 122.820 0.014 0.000 1.883 222 A HA -0.212 4.105 4.320 -0.006 0.000 0.217 222 A C 2.180 179.791 177.584 0.046 0.000 1.186 222 A CA 2.172 54.226 52.037 0.028 0.000 0.624 222 A CB -0.666 18.355 19.000 0.036 0.000 0.822 222 A HN 0.441 nan 8.150 nan 0.000 0.444 223 L N -0.661 120.589 121.223 0.045 0.000 2.201 223 L HA -0.013 4.323 4.340 -0.006 0.000 0.212 223 L C 2.611 179.557 176.870 0.126 0.000 1.105 223 L CA 1.710 56.587 54.840 0.062 0.000 0.775 223 L CB -0.507 41.533 42.059 -0.031 0.000 0.913 223 L HN 0.367 nan 8.230 nan 0.000 0.440 224 A N -1.504 121.359 122.820 0.072 0.000 1.930 224 A HA -0.150 4.167 4.320 -0.006 0.000 0.215 224 A C 2.123 179.762 177.584 0.092 0.000 1.176 224 A CA 1.120 53.207 52.037 0.083 0.000 0.632 224 A CB -0.306 18.704 19.000 0.017 0.000 0.819 224 A HN 0.574 nan 8.150 nan 0.000 0.445 225 Q N -1.077 118.754 119.800 0.051 0.000 2.230 225 Q HA -0.092 4.245 4.340 -0.006 0.000 0.202 225 Q C 2.125 178.117 176.000 -0.013 0.000 0.963 225 Q CA 1.241 57.055 55.803 0.018 0.000 0.866 225 Q CB -0.088 28.650 28.738 -0.001 0.000 0.931 225 Q HN 0.496 nan 8.270 nan 0.000 0.452 226 R N 0.221 120.718 120.500 -0.006 0.000 2.193 226 R HA -0.004 4.333 4.340 -0.006 0.000 0.213 226 R C -0.517 175.517 176.300 -0.443 0.000 1.055 226 R CA 0.835 56.807 56.100 -0.213 0.000 0.995 226 R CB 0.328 30.518 30.300 -0.183 0.000 0.893 226 R HN 0.043 nan 8.270 nan 0.000 0.459 227 F N 0.741 120.688 119.950 -0.005 0.000 2.809 227 F HA 0.379 4.900 4.527 -0.009 0.000 0.369 227 F C -1.782 174.053 175.800 0.059 0.000 1.225 227 F CA -2.167 55.867 58.000 0.058 0.000 1.201 227 F CB 2.281 41.377 39.000 0.161 0.000 1.527 227 F HN -0.048 nan 8.300 nan 0.000 0.565 228 P HA -0.069 nan 4.420 nan 0.000 0.245 228 P C 0.306 177.673 177.300 0.112 0.000 1.212 228 P CA 0.869 64.031 63.100 0.104 0.000 0.774 228 P CB 0.541 32.271 31.700 0.049 0.000 0.999 229 Q N -1.077 118.819 119.800 0.159 0.000 2.217 229 Q HA 0.325 4.662 4.340 -0.006 0.000 0.217 229 Q C 0.799 176.887 176.000 0.147 0.000 0.844 229 Q CA -0.173 55.710 55.803 0.134 0.000 0.957 229 Q CB 0.821 29.637 28.738 0.131 0.000 1.127 229 Q HN 0.138 nan 8.270 nan 0.000 0.503 230 A N 1.347 124.283 122.820 0.194 0.000 2.303 230 A HA 0.596 4.913 4.320 -0.006 0.000 0.317 230 A C -0.283 177.355 177.584 0.090 0.000 1.149 230 A CA -0.509 51.622 52.037 0.157 0.000 0.822 230 A CB 0.581 19.735 19.000 0.256 0.000 1.131 230 A HN 0.093 nan 8.150 nan 0.000 0.493 231 R N 1.370 121.893 120.500 0.037 0.000 2.216 231 R HA 0.490 4.827 4.340 -0.006 0.000 0.332 231 R C -0.913 175.357 176.300 -0.051 0.000 1.056 231 R CA 0.253 56.358 56.100 0.010 0.000 0.901 231 R CB 0.466 30.791 30.300 0.042 0.000 1.039 231 R HN 0.645 nan 8.270 nan 0.000 0.456 232 I N 0.741 121.252 120.570 -0.098 0.000 2.693 232 I HA 0.424 4.590 4.170 -0.006 0.000 0.303 232 I C 0.256 176.161 176.117 -0.353 0.000 1.025 232 I CA -0.696 60.512 61.300 -0.153 0.000 1.086 232 I CB 2.454 40.412 38.000 -0.070 0.000 1.268 232 I HN 0.444 nan 8.210 nan 0.000 0.440 233 T N 4.162 118.474 114.554 -0.403 0.000 2.883 233 T HA 0.636 4.982 4.350 -0.006 0.000 0.301 233 T C -1.883 172.631 174.700 -0.310 0.000 1.158 233 T CA -0.444 61.338 62.100 -0.529 0.000 1.007 233 T CB 1.635 69.912 68.868 -0.985 0.000 1.186 233 T HN 0.346 nan 8.240 nan 0.000 0.499 234 L N 3.256 124.343 121.223 -0.227 0.000 2.356 234 L HA 0.741 5.077 4.340 -0.006 0.000 0.277 234 L C -1.299 175.449 176.870 -0.204 0.000 0.996 234 L CA -0.347 54.408 54.840 -0.141 0.000 0.822 234 L CB 1.786 43.873 42.059 0.047 0.000 1.256 234 L HN 0.645 nan 8.230 nan 0.000 0.413 235 D N 6.502 126.751 120.400 -0.253 0.000 2.458 235 D HA 0.435 5.072 4.640 -0.006 0.000 0.258 235 D C -2.098 174.004 176.300 -0.330 0.000 1.134 235 D CA -1.935 51.893 54.000 -0.286 0.000 0.915 235 D CB 1.582 42.242 40.800 -0.233 0.000 1.028 235 D HN 0.384 nan 8.370 nan 0.000 0.508 236 P HA 0.064 nan 4.420 nan 0.000 0.249 236 P C -0.636 176.404 177.300 -0.433 0.000 1.229 236 P CA 0.066 62.794 63.100 -0.619 0.000 0.788 236 P CB -0.180 30.595 31.700 -1.543 0.000 1.072 237 N N -0.137 118.366 118.700 -0.327 0.000 2.740 237 N HA -0.168 4.568 4.740 -0.006 0.000 0.248 237 N C 0.815 176.198 175.510 -0.212 0.000 1.062 237 N CA 0.690 53.621 53.050 -0.198 0.000 0.704 237 N CB -1.863 36.579 38.487 -0.075 0.000 0.968 237 N HN 0.342 nan 8.380 nan 0.000 0.547 238 G N -1.662 106.949 108.800 -0.315 0.000 2.203 238 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.263 238 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.263 238 G C 1.143 175.922 174.900 -0.202 0.000 1.012 238 G CA 0.811 45.761 45.100 -0.250 0.000 0.749 238 G HN 0.917 nan 8.290 nan 0.000 0.512 239 A N -0.545 122.104 122.820 -0.285 0.000 1.873 239 A HA 0.286 4.603 4.320 -0.006 0.000 0.215 239 A C 1.455 179.061 177.584 0.037 0.000 1.186 239 A CA 1.297 53.256 52.037 -0.130 0.000 0.616 239 A CB -0.299 18.640 19.000 -0.101 0.000 0.823 239 A HN 0.675 nan 8.150 nan 0.000 0.442 240 W N 1.113 122.402 121.300 -0.019 0.000 2.123 240 W HA 0.389 5.046 4.660 -0.006 0.000 0.351 240 W C 0.886 177.399 176.519 -0.009 0.000 1.292 240 W CA -0.457 56.883 57.345 -0.007 0.000 1.263 240 W CB -0.573 28.890 29.460 0.005 0.000 1.165 240 W HN 0.390 nan 8.180 nan 0.000 0.590 241 S N 0.772 116.623 115.700 0.252 0.000 2.646 241 S HA 0.241 4.708 4.470 -0.006 0.000 0.276 241 S C 0.774 175.473 174.600 0.166 0.000 1.222 241 S CA -0.771 57.518 58.200 0.148 0.000 1.014 241 S CB 1.449 64.709 63.200 0.099 0.000 0.991 241 S HN 0.414 nan 8.310 nan 0.000 0.533 242 L N 2.153 123.452 121.223 0.125 0.000 2.089 242 L HA -0.179 4.158 4.340 -0.006 0.000 0.213 242 L C 1.813 178.773 176.870 0.151 0.000 1.079 242 L CA 1.953 56.881 54.840 0.147 0.000 0.758 242 L CB -1.503 40.605 42.059 0.082 0.000 0.891 242 L HN 0.872 nan 8.230 nan 0.000 0.433 243 N N -0.727 118.030 118.700 0.097 0.000 2.080 243 N HA -0.201 4.536 4.740 -0.006 0.000 0.189 243 N C 1.550 177.097 175.510 0.061 0.000 1.036 243 N CA 1.362 54.450 53.050 0.064 0.000 0.846 243 N CB -0.178 38.330 38.487 0.035 0.000 1.015 243 N HN 0.616 nan 8.380 nan 0.000 0.423 244 E N 1.004 121.237 120.200 0.054 0.000 2.338 244 E HA -0.071 4.275 4.350 -0.006 0.000 0.197 244 E C 1.703 178.307 176.600 0.006 0.000 1.007 244 E CA 0.781 57.172 56.400 -0.016 0.000 0.849 244 E CB -0.022 29.636 29.700 -0.069 0.000 0.774 244 E HN 0.325 nan 8.360 nan 0.000 0.506 245 A N 2.119 125.059 122.820 0.201 0.000 1.874 245 A HA -0.015 4.301 4.320 -0.006 0.000 0.214 245 A C 2.264 180.096 177.584 0.413 0.000 1.189 245 A CA 0.822 53.117 52.037 0.430 0.000 0.615 245 A CB -0.520 18.807 19.000 0.544 0.000 0.830 245 A HN 0.211 nan 8.150 nan 0.000 0.443 246 I N 0.156 120.886 120.570 0.266 0.000 2.361 246 I HA -0.246 3.920 4.170 -0.006 0.000 0.251 246 I C 3.050 179.178 176.117 0.018 0.000 1.133 246 I CA 1.574 62.909 61.300 0.057 0.000 1.413 246 I CB -0.404 37.599 38.000 0.004 0.000 1.073 246 I HN 0.442 nan 8.210 nan 0.000 0.424 247 K N 1.296 121.710 120.400 0.023 0.000 2.057 247 K HA -0.070 4.246 4.320 -0.006 0.000 0.206 247 K C 1.793 178.400 176.600 0.010 0.000 1.050 247 K CA 1.462 57.742 56.287 -0.011 0.000 0.935 247 K CB -1.071 31.401 32.500 -0.046 0.000 0.715 247 K HN 0.328 nan 8.250 nan 0.000 0.439 248 I N 0.507 121.076 120.570 -0.001 0.000 2.353 248 I HA -0.078 4.089 4.170 -0.006 0.000 0.248 248 I C 2.869 179.062 176.117 0.127 0.000 1.119 248 I CA 1.042 62.351 61.300 0.014 0.000 1.417 248 I CB -0.332 37.522 38.000 -0.243 0.000 1.078 248 I HN 0.448 nan 8.210 nan 0.000 0.421 249 G N 1.061 109.967 108.800 0.175 0.000 2.422 249 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.218 249 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.218 249 G C 1.743 176.667 174.900 0.041 0.000 1.146 249 G CA 0.510 45.705 45.100 0.158 0.000 0.769 249 G HN 0.318 nan 8.290 nan 0.000 0.547 250 K N -0.787 119.625 120.400 0.020 0.000 2.103 250 K HA -0.025 4.292 4.320 -0.006 0.000 0.204 250 K C 2.121 178.775 176.600 0.089 0.000 1.052 250 K CA 0.873 57.171 56.287 0.018 0.000 0.945 250 K CB -0.294 32.207 32.500 0.002 0.000 0.722 250 K HN 0.508 nan 8.250 nan 0.000 0.443 251 Y N 1.404 121.688 120.300 -0.027 0.000 2.181 251 Y HA -0.124 4.424 4.550 -0.005 0.000 0.288 251 Y C 1.448 177.343 175.900 -0.008 0.000 1.146 251 Y CA 1.006 59.093 58.100 -0.023 0.000 1.164 251 Y CB 0.168 38.607 38.460 -0.035 0.000 0.982 251 Y HN -0.082 nan 8.280 nan 0.000 0.515 252 L N 0.981 122.129 121.223 -0.126 0.000 2.629 252 L HA 0.055 4.391 4.340 -0.006 0.000 0.230 252 L C 1.876 178.692 176.870 -0.090 0.000 1.151 252 L CA 0.029 54.743 54.840 -0.210 0.000 0.924 252 L CB -0.278 41.713 42.059 -0.113 0.000 1.137 252 L HN 0.104 nan 8.230 nan 0.000 0.457 253 K N 2.084 122.457 120.400 -0.046 0.000 2.077 253 K HA -0.194 4.123 4.320 -0.006 0.000 0.213 253 K C 1.837 178.422 176.600 -0.025 0.000 1.051 253 K CA 2.093 58.367 56.287 -0.021 0.000 0.929 253 K CB -0.560 31.932 32.500 -0.013 0.000 0.715 253 K HN 0.264 nan 8.250 nan 0.000 0.451 254 G N -1.705 107.070 108.800 -0.042 0.000 2.777 254 G HA2 -0.038 3.918 3.960 -0.006 0.000 0.211 254 G HA3 -0.038 3.918 3.960 -0.006 0.000 0.211 254 G C 1.143 176.022 174.900 -0.036 0.000 1.149 254 G CA 0.489 45.571 45.100 -0.031 0.000 0.785 254 G HN 0.351 nan 8.290 nan 0.000 0.536 255 S N -0.231 115.431 115.700 -0.064 0.000 2.475 255 S HA 0.290 4.757 4.470 -0.006 0.000 0.224 255 S C 0.746 175.315 174.600 -0.052 0.000 1.042 255 S CA -0.288 57.876 58.200 -0.060 0.000 0.935 255 S CB 0.206 63.345 63.200 -0.102 0.000 0.801 255 S HN 0.150 nan 8.310 nan 0.000 0.509 256 L N 1.396 122.587 121.223 -0.055 0.000 2.326 256 L HA 0.449 4.785 4.340 -0.006 0.000 0.278 256 L C 1.183 178.025 176.870 -0.047 0.000 1.092 256 L CA -0.539 54.256 54.840 -0.075 0.000 0.810 256 L CB 1.017 43.044 42.059 -0.052 0.000 1.153 256 L HN 0.144 nan 8.230 nan 0.000 0.439 257 A N 3.747 126.511 122.820 -0.092 0.000 2.072 257 A HA 0.124 4.440 4.320 -0.006 0.000 0.216 257 A C 0.088 177.774 177.584 0.170 0.000 1.156 257 A CA 0.851 52.909 52.037 0.035 0.000 0.701 257 A CB -0.058 18.984 19.000 0.069 0.000 0.816 257 A HN 0.757 nan 8.150 nan 0.000 0.458 258 Y N -5.479 114.826 120.300 0.009 0.000 2.717 258 Y HA 0.569 5.115 4.550 -0.007 0.000 0.345 258 Y C -0.786 175.134 175.900 0.034 0.000 1.187 258 Y CA -1.359 56.756 58.100 0.026 0.000 1.128 258 Y CB 0.201 38.657 38.460 -0.007 0.000 1.360 258 Y HN 0.223 nan 8.280 nan 0.000 0.467 259 A N 1.829 124.797 122.820 0.245 0.000 2.292 259 A HA 0.599 4.916 4.320 -0.006 0.000 0.319 259 A C -0.808 176.837 177.584 0.101 0.000 1.206 259 A CA -0.594 51.524 52.037 0.135 0.000 0.835 259 A CB 1.095 20.258 19.000 0.272 0.000 1.164 259 A HN 0.724 nan 8.150 nan 0.000 0.505 260 E N 2.641 122.830 120.200 -0.019 0.000 2.113 260 E HA 0.261 4.607 4.350 -0.006 0.000 0.273 260 E C -0.940 175.532 176.600 -0.212 0.000 0.924 260 E CA -0.529 55.842 56.400 -0.050 0.000 0.764 260 E CB 0.395 30.090 29.700 -0.009 0.000 1.104 260 E HN 0.682 nan 8.360 nan 0.000 0.406 261 D N 5.078 125.343 120.400 -0.224 0.000 2.740 261 D HA -0.156 4.480 4.640 -0.006 0.000 0.231 261 D C -1.696 174.348 176.300 -0.426 0.000 1.194 261 D CA 0.394 54.226 54.000 -0.279 0.000 0.673 261 D CB -0.314 40.352 40.800 -0.223 0.000 0.995 261 D HN 0.515 nan 8.370 nan 0.000 0.411 262 P HA -0.115 nan 4.420 nan 0.000 0.219 262 P C 0.826 177.887 177.300 -0.399 0.000 1.150 262 P CA 1.111 63.867 63.100 -0.574 0.000 0.814 262 P CB 0.149 31.446 31.700 -0.671 0.000 0.787 263 C N -3.777 115.327 119.300 -0.327 0.000 3.288 263 C HA 0.927 5.384 4.460 -0.006 0.000 0.318 263 C C 0.244 175.155 174.990 -0.131 0.000 1.356 263 C CA -0.380 58.553 59.018 -0.142 0.000 1.359 263 C CB 1.568 29.303 27.740 -0.009 0.000 1.688 263 C HN 0.326 nan 8.230 nan 0.000 0.467 264 G N -0.409 108.352 108.800 -0.064 0.000 3.166 264 G HA2 0.837 4.794 3.960 -0.006 0.000 0.267 264 G HA3 0.837 4.794 3.960 -0.006 0.000 0.267 264 G C -0.313 174.591 174.900 0.006 0.000 1.256 264 G CA -0.205 44.870 45.100 -0.041 0.000 0.859 264 G HN 1.895 nan 8.290 nan 0.000 0.590 265 A N -0.043 122.787 122.820 0.017 0.000 2.566 265 A HA 0.508 4.825 4.320 -0.006 0.000 0.245 265 A C 0.383 178.004 177.584 0.062 0.000 1.056 265 A CA 1.146 53.213 52.037 0.051 0.000 0.757 265 A CB -0.619 18.403 19.000 0.037 0.000 0.979 265 A HN 0.937 nan 8.150 nan 0.000 0.508 266 E N 1.112 121.382 120.200 0.116 0.000 2.416 266 E HA 0.446 4.793 4.350 -0.006 0.000 0.280 266 E C -0.555 176.170 176.600 0.208 0.000 1.055 266 E CA -0.937 55.533 56.400 0.118 0.000 0.825 266 E CB 0.359 30.116 29.700 0.094 0.000 1.312 266 E HN 0.546 nan 8.360 nan 0.000 0.452 267 Q N -0.234 119.653 119.800 0.145 0.000 2.436 267 Q HA -0.314 4.023 4.340 -0.006 0.000 0.264 267 Q C 0.750 176.755 176.000 0.008 0.000 1.093 267 Q CA 1.236 57.126 55.803 0.145 0.000 0.994 267 Q CB -1.811 27.096 28.738 0.281 0.000 1.434 267 Q HN 1.312 nan 8.270 nan 0.000 0.520 268 G N -1.730 107.040 108.800 -0.050 0.000 2.175 268 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.244 268 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.244 268 G C -0.180 174.535 174.900 -0.309 0.000 0.982 268 G CA 0.085 45.051 45.100 -0.223 0.000 0.641 268 G HN 0.278 nan 8.290 nan 0.000 0.527 269 F N 2.134 122.080 119.950 -0.006 0.000 2.425 269 F HA 0.656 5.179 4.527 -0.006 0.000 0.331 269 F C 1.156 176.951 175.800 -0.009 0.000 1.085 269 F CA -0.247 57.750 58.000 -0.006 0.000 1.028 269 F CB 1.753 40.756 39.000 0.005 0.000 1.177 269 F HN 0.229 nan 8.300 nan 0.000 0.487 270 S N 0.645 116.458 115.700 0.188 0.000 2.617 270 S HA 0.358 4.824 4.470 -0.006 0.000 0.269 270 S C 1.265 175.920 174.600 0.092 0.000 1.292 270 S CA -0.321 57.935 58.200 0.094 0.000 1.010 270 S CB 1.253 64.481 63.200 0.047 0.000 0.944 270 S HN 0.885 nan 8.310 nan 0.000 0.536 271 G N 1.071 109.902 108.800 0.052 0.000 2.469 271 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.220 271 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.220 271 G C 1.510 176.430 174.900 0.034 0.000 1.136 271 G CA 0.574 45.691 45.100 0.029 0.000 0.759 271 G HN 0.795 nan 8.290 nan 0.000 0.562 272 R N 0.337 120.867 120.500 0.051 0.000 2.096 272 R HA -0.032 4.304 4.340 -0.006 0.000 0.235 272 R C 2.551 178.890 176.300 0.064 0.000 1.127 272 R CA 1.544 57.681 56.100 0.063 0.000 0.968 272 R CB -0.233 30.120 30.300 0.088 0.000 0.861 272 R HN 0.493 nan 8.270 nan 0.000 0.440 273 E N -0.029 120.216 120.200 0.075 0.000 2.076 273 E HA -0.093 4.254 4.350 -0.006 0.000 0.190 273 E C 2.033 178.634 176.600 0.001 0.000 0.979 273 E CA 1.008 57.448 56.400 0.067 0.000 0.807 273 E CB 0.089 29.882 29.700 0.155 0.000 0.761 273 E HN 0.064 nan 8.360 nan 0.000 0.454 274 V N 1.240 121.158 119.914 0.005 0.000 2.427 274 V HA -0.229 3.887 4.120 -0.006 0.000 0.248 274 V C 2.279 178.389 176.094 0.026 0.000 1.051 274 V CA 1.570 63.850 62.300 -0.033 0.000 1.048 274 V CB -0.238 31.586 31.823 0.003 0.000 0.666 274 V HN 0.264 nan 8.190 nan 0.000 0.456 275 M N -0.234 119.386 119.600 0.033 0.000 2.394 275 M HA 0.025 4.501 4.480 -0.006 0.000 0.264 275 M C 1.953 178.327 176.300 0.124 0.000 1.073 275 M CA 1.457 56.788 55.300 0.052 0.000 1.111 275 M CB -0.184 32.410 32.600 -0.009 0.000 1.401 275 M HN 0.309 nan 8.290 nan 0.000 0.448 276 A N 0.009 122.879 122.820 0.082 0.000 1.929 276 A HA -0.119 4.198 4.320 -0.006 0.000 0.216 276 A C 1.891 179.522 177.584 0.079 0.000 1.176 276 A CA 1.473 53.559 52.037 0.082 0.000 0.628 276 A CB -0.575 18.457 19.000 0.054 0.000 0.816 276 A HN 0.598 nan 8.150 nan 0.000 0.444 277 E N -1.060 119.171 120.200 0.052 0.000 2.077 277 E HA -0.191 4.156 4.350 -0.006 0.000 0.193 277 E C 1.776 178.420 176.600 0.073 0.000 0.989 277 E CA 1.360 57.773 56.400 0.021 0.000 0.800 277 E CB -0.332 29.339 29.700 -0.048 0.000 0.746 277 E HN 0.729 nan 8.360 nan 0.000 0.452 278 F N 2.254 122.195 119.950 -0.014 0.000 2.134 278 F HA -0.161 4.363 4.527 -0.006 0.000 0.299 278 F C 2.449 178.261 175.800 0.020 0.000 1.097 278 F CA 1.586 59.594 58.000 0.012 0.000 1.264 278 F CB -0.101 38.919 39.000 0.033 0.000 1.001 278 F HN -0.224 nan 8.300 nan 0.000 0.479 279 R N 0.351 121.015 120.500 0.273 0.000 2.080 279 R HA -0.211 4.126 4.340 -0.006 0.000 0.236 279 R C 2.639 178.924 176.300 -0.025 0.000 1.137 279 R CA 1.964 58.151 56.100 0.144 0.000 0.943 279 R CB -0.465 29.943 30.300 0.179 0.000 0.846 279 R HN 0.323 nan 8.270 nan 0.000 0.431 280 R N -0.291 120.203 120.500 -0.011 0.000 2.075 280 R HA -0.064 4.272 4.340 -0.006 0.000 0.232 280 R C 2.108 178.361 176.300 -0.078 0.000 1.126 280 R CA 1.393 57.473 56.100 -0.033 0.000 0.963 280 R CB -0.255 30.036 30.300 -0.015 0.000 0.858 280 R HN 0.336 nan 8.270 nan 0.000 0.435 281 A N -0.152 122.601 122.820 -0.112 0.000 1.933 281 A HA -0.148 4.169 4.320 -0.006 0.000 0.218 281 A C 2.078 179.547 177.584 -0.191 0.000 1.175 281 A CA 2.026 53.981 52.037 -0.136 0.000 0.628 281 A CB -0.571 18.351 19.000 -0.130 0.000 0.814 281 A HN 0.621 nan 8.150 nan 0.000 0.444 282 T N -5.578 108.786 114.554 -0.317 0.000 3.034 282 T HA 0.419 4.766 4.350 -0.006 0.000 0.248 282 T C 1.563 176.156 174.700 -0.180 0.000 1.040 282 T CA 1.126 63.042 62.100 -0.306 0.000 1.107 282 T CB 0.182 68.714 68.868 -0.560 0.000 0.932 282 T HN 1.664 nan 8.240 nan 0.000 0.474 283 G N 1.365 110.077 108.800 -0.147 0.000 2.176 283 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.253 283 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.253 283 G C -0.041 174.843 174.900 -0.026 0.000 0.979 283 G CA 0.108 45.171 45.100 -0.062 0.000 0.641 283 G HN 0.618 nan 8.290 nan 0.000 0.530 284 L N 1.539 122.736 121.223 -0.042 0.000 2.380 284 L HA 0.357 4.694 4.340 -0.006 0.000 0.273 284 L C -1.701 175.256 176.870 0.146 0.000 1.138 284 L CA -1.801 53.076 54.840 0.061 0.000 0.832 284 L CB 1.060 43.181 42.059 0.102 0.000 1.124 284 L HN -0.083 nan 8.230 nan 0.000 0.454 285 P HA 0.086 nan 4.420 nan 0.000 0.271 285 P C -0.792 176.643 177.300 0.224 0.000 1.216 285 P CA -0.194 62.999 63.100 0.155 0.000 0.776 285 P CB 0.831 32.611 31.700 0.133 0.000 0.881 286 T N -0.077 114.578 114.554 0.167 0.000 2.918 286 T HA 0.844 5.190 4.350 -0.006 0.000 0.286 286 T C -0.561 174.154 174.700 0.025 0.000 1.026 286 T CA -0.837 61.353 62.100 0.149 0.000 1.031 286 T CB 1.726 70.673 68.868 0.132 0.000 1.046 286 T HN 0.349 nan 8.240 nan 0.000 0.479 287 A N 1.040 123.867 122.820 0.012 0.000 2.479 287 A HA 0.959 5.275 4.320 -0.006 0.000 0.296 287 A C -0.107 177.429 177.584 -0.081 0.000 1.121 287 A CA -0.889 51.081 52.037 -0.110 0.000 0.743 287 A CB 1.923 20.788 19.000 -0.224 0.000 1.323 287 A HN 1.183 nan 8.150 nan 0.000 0.415 288 T N -0.198 114.292 114.554 -0.107 0.000 2.786 288 T HA 0.488 4.835 4.350 -0.006 0.000 0.316 288 T C -1.477 173.156 174.700 -0.112 0.000 1.503 288 T CA 0.012 62.054 62.100 -0.097 0.000 1.019 288 T CB 1.018 69.850 68.868 -0.061 0.000 1.415 288 T HN 1.212 nan 8.240 nan 0.000 0.496 289 N N 2.190 120.804 118.700 -0.144 0.000 2.361 289 N HA 0.157 4.893 4.740 -0.006 0.000 0.253 289 N C 0.108 175.549 175.510 -0.114 0.000 1.413 289 N CA -0.262 52.639 53.050 -0.248 0.000 0.821 289 N CB 0.309 38.321 38.487 -0.792 0.000 1.380 289 N HN 0.552 nan 8.380 nan 0.000 0.493 290 M N 0.093 119.660 119.600 -0.056 0.000 2.312 290 M HA 0.347 4.824 4.480 -0.006 0.000 0.260 290 M C 1.439 177.732 176.300 -0.013 0.000 1.253 290 M CA 0.321 55.597 55.300 -0.040 0.000 1.114 290 M CB 0.632 33.192 32.600 -0.067 0.000 1.660 290 M HN 0.155 nan 8.290 nan 0.000 0.581 291 I N -2.508 118.065 120.570 0.005 0.000 4.018 291 I HA 0.505 4.671 4.170 -0.006 0.000 0.337 291 I C 0.686 176.844 176.117 0.069 0.000 1.327 291 I CA -0.062 61.254 61.300 0.027 0.000 1.100 291 I CB 0.460 38.471 38.000 0.019 0.000 1.025 291 I HN 0.035 nan 8.210 nan 0.000 0.396 292 A N 1.475 124.353 122.820 0.097 0.000 2.992 292 A HA 0.314 4.631 4.320 -0.006 0.000 0.263 292 A C 1.233 178.976 177.584 0.265 0.000 0.928 292 A CA 0.259 52.391 52.037 0.157 0.000 1.061 292 A CB -0.822 18.265 19.000 0.144 0.000 1.173 292 A HN 0.407 nan 8.150 nan 0.000 0.482 293 T N -2.320 112.338 114.554 0.173 0.000 3.035 293 T HA 0.108 4.454 4.350 -0.006 0.000 0.268 293 T C 0.429 175.010 174.700 -0.198 0.000 1.109 293 T CA 1.274 63.481 62.100 0.179 0.000 1.119 293 T CB -0.556 68.295 68.868 -0.029 0.000 0.900 293 T HN 0.645 nan 8.240 nan 0.000 0.503 294 D N -2.463 117.797 120.400 -0.233 0.000 2.626 294 D HA 0.314 4.950 4.640 -0.006 0.000 0.278 294 D C 0.136 176.320 176.300 -0.193 0.000 1.211 294 D CA -1.170 52.489 54.000 -0.569 0.000 0.903 294 D CB -0.089 40.507 40.800 -0.341 0.000 1.408 294 D HN 0.050 nan 8.370 nan 0.000 0.454 295 W N -0.258 121.039 121.300 -0.005 0.000 2.342 295 W HA -0.043 4.614 4.660 -0.006 0.000 0.297 295 W C 2.572 179.140 176.519 0.083 0.000 1.213 295 W CA 0.894 58.332 57.345 0.156 0.000 1.251 295 W CB -0.034 29.505 29.460 0.132 0.000 1.136 295 W HN 0.415 nan 8.180 nan 0.000 0.526 296 R N 0.729 121.370 120.500 0.234 0.000 2.073 296 R HA -0.215 4.121 4.340 -0.006 0.000 0.234 296 R C 2.027 178.390 176.300 0.106 0.000 1.134 296 R CA 1.964 58.138 56.100 0.123 0.000 0.952 296 R CB -0.521 29.839 30.300 0.101 0.000 0.850 296 R HN 0.261 nan 8.270 nan 0.000 0.433 297 Q N -0.280 119.604 119.800 0.141 0.000 2.167 297 Q HA -0.185 4.152 4.340 -0.006 0.000 0.202 297 Q C 2.059 178.167 176.000 0.180 0.000 0.970 297 Q CA 1.575 57.481 55.803 0.171 0.000 0.855 297 Q CB -0.067 28.742 28.738 0.118 0.000 0.911 297 Q HN 0.265 nan 8.270 nan 0.000 0.438 298 M N 0.279 120.001 119.600 0.204 0.000 2.086 298 M HA -0.082 4.395 4.480 -0.006 0.000 0.261 298 M C 1.951 178.381 176.300 0.216 0.000 1.067 298 M CA 2.077 57.521 55.300 0.239 0.000 1.116 298 M CB -0.864 31.937 32.600 0.334 0.000 1.348 298 M HN 0.184 nan 8.290 nan 0.000 0.407 299 G N -1.034 107.874 108.800 0.180 0.000 2.469 299 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.220 299 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.220 299 G C 1.423 176.320 174.900 -0.005 0.000 1.136 299 G CA 1.244 46.379 45.100 0.059 0.000 0.759 299 G HN 0.595 nan 8.290 nan 0.000 0.562 300 H N -0.097 119.047 119.070 0.122 0.000 2.502 300 H HA 0.050 4.603 4.556 -0.006 0.000 0.283 300 H C 2.744 178.123 175.328 0.084 0.000 1.015 300 H CA 1.366 57.468 56.048 0.090 0.000 1.298 300 H CB -0.214 29.596 29.762 0.079 0.000 1.411 300 H HN 0.253 nan 8.280 nan 0.000 0.556 301 T N 1.147 115.820 114.554 0.198 0.000 2.857 301 T HA -0.012 4.335 4.350 -0.006 0.000 0.266 301 T C 2.386 177.155 174.700 0.115 0.000 1.048 301 T CA 0.405 62.593 62.100 0.145 0.000 1.139 301 T CB -0.102 68.847 68.868 0.136 0.000 0.874 301 T HN 0.179 nan 8.240 nan 0.000 0.455 302 L N 0.709 122.000 121.223 0.114 0.000 2.083 302 L HA -0.080 4.256 4.340 -0.006 0.000 0.209 302 L C 2.825 179.719 176.870 0.040 0.000 1.083 302 L CA 0.873 55.753 54.840 0.066 0.000 0.752 302 L CB -0.559 41.529 42.059 0.048 0.000 0.899 302 L HN 0.218 nan 8.230 nan 0.000 0.433 303 S N 0.076 115.817 115.700 0.068 0.000 2.368 303 S HA -0.089 4.378 4.470 -0.006 0.000 0.225 303 S C 1.898 176.536 174.600 0.062 0.000 1.030 303 S CA 1.211 59.450 58.200 0.064 0.000 0.999 303 S CB -0.174 63.091 63.200 0.109 0.000 0.844 303 S HN 0.309 nan 8.310 nan 0.000 0.459 304 L N 0.452 121.723 121.223 0.081 0.000 2.341 304 L HA 0.147 4.483 4.340 -0.006 0.000 0.214 304 L C 0.402 177.306 176.870 0.056 0.000 1.115 304 L CA 0.269 55.150 54.840 0.069 0.000 0.820 304 L CB -0.381 41.727 42.059 0.081 0.000 0.944 304 L HN 0.275 nan 8.230 nan 0.000 0.452 305 Q N 0.284 120.117 119.800 0.057 0.000 2.457 305 Q HA -0.172 4.165 4.340 -0.006 0.000 0.333 305 Q C 0.647 176.682 176.000 0.059 0.000 1.448 305 Q CA 0.383 56.215 55.803 0.049 0.000 0.891 305 Q CB -1.130 27.627 28.738 0.032 0.000 1.142 305 Q HN 0.515 nan 8.270 nan 0.000 0.375 306 S N -1.986 113.755 115.700 0.067 0.000 2.540 306 S HA 0.289 4.756 4.470 -0.006 0.000 0.218 306 S C 0.365 175.002 174.600 0.063 0.000 0.977 306 S CA -0.101 58.141 58.200 0.070 0.000 0.918 306 S CB 1.121 64.361 63.200 0.067 0.000 0.806 306 S HN 0.223 nan 8.310 nan 0.000 0.496 307 V N 2.471 122.419 119.914 0.056 0.000 2.567 307 V HA 0.281 4.397 4.120 -0.006 0.000 0.298 307 V C -0.393 175.719 176.094 0.029 0.000 1.047 307 V CA -0.690 61.631 62.300 0.035 0.000 0.880 307 V CB 2.072 33.911 31.823 0.027 0.000 1.009 307 V HN 0.143 nan 8.190 nan 0.000 0.429 308 D N 3.516 123.922 120.400 0.011 0.000 2.201 308 D HA 0.158 4.794 4.640 -0.006 0.000 0.209 308 D C 0.501 176.772 176.300 -0.048 0.000 0.961 308 D CA 1.311 55.312 54.000 0.001 0.000 0.861 308 D CB 0.973 41.774 40.800 0.001 0.000 0.997 308 D HN 0.444 nan 8.370 nan 0.000 0.486 309 I N 3.081 123.581 120.570 -0.118 0.000 2.460 309 I HA 0.176 4.343 4.170 -0.006 0.000 0.277 309 I C -2.468 173.538 176.117 -0.187 0.000 1.057 309 I CA -1.825 59.353 61.300 -0.203 0.000 1.179 309 I CB 2.061 39.814 38.000 -0.412 0.000 1.329 309 I HN -0.300 nan 8.210 nan 0.000 0.478 310 P HA 0.211 nan 4.420 nan 0.000 0.251 310 P C -0.189 176.980 177.300 -0.218 0.000 1.718 310 P CA -0.289 62.740 63.100 -0.118 0.000 1.119 310 P CB 0.326 31.994 31.700 -0.053 0.000 1.762 311 L N 2.461 123.543 121.223 -0.235 0.000 2.628 311 L HA 0.098 4.435 4.340 -0.006 0.000 0.274 311 L C 1.106 177.874 176.870 -0.170 0.000 1.209 311 L CA 0.188 54.857 54.840 -0.285 0.000 0.930 311 L CB -0.022 41.973 42.059 -0.106 0.000 1.183 311 L HN 0.343 nan 8.230 nan 0.000 0.492 312 A N 3.027 125.593 122.820 -0.425 0.000 2.938 312 A HA 0.205 4.522 4.320 -0.006 0.000 0.344 312 A C -0.239 177.104 177.584 -0.403 0.000 1.142 312 A CA -0.664 51.062 52.037 -0.519 0.000 0.841 312 A CB 0.058 18.561 19.000 -0.829 0.000 1.083 312 A HN 0.694 nan 8.150 nan 0.000 0.479 313 D N 3.526 123.607 120.400 -0.532 0.000 2.520 313 D HA 0.005 4.642 4.640 -0.006 0.000 0.243 313 D C -1.001 175.181 176.300 -0.196 0.000 1.160 313 D CA -1.203 52.389 54.000 -0.679 0.000 0.877 313 D CB 1.099 41.036 40.800 -1.438 0.000 1.150 313 D HN 0.289 nan 8.370 nan 0.000 0.494 314 P HA -0.150 nan 4.420 nan 0.000 0.225 314 P C 0.677 178.031 177.300 0.090 0.000 1.148 314 P CA 1.026 64.191 63.100 0.107 0.000 0.779 314 P CB 0.182 31.949 31.700 0.112 0.000 0.780 315 H N 0.611 119.687 119.070 0.010 0.000 2.321 315 H HA -0.065 4.487 4.556 -0.007 0.000 0.300 315 H C 1.331 176.854 175.328 0.324 0.000 1.087 315 H CA 1.721 57.829 56.048 0.100 0.000 1.319 315 H CB -0.994 28.772 29.762 0.006 0.000 1.379 315 H HN 0.323 nan 8.280 nan 0.000 0.501 316 F N -4.075 116.145 119.950 0.451 0.000 2.850 316 F HA 0.329 4.854 4.527 -0.004 0.000 0.306 316 F C 0.090 175.972 175.800 0.136 0.000 1.162 316 F CA -0.697 57.500 58.000 0.328 0.000 1.327 316 F CB -0.115 39.044 39.000 0.264 0.000 0.953 316 F HN -0.016 nan 8.300 nan 0.000 0.507 317 W N 1.627 123.054 121.300 0.212 0.000 2.121 317 W HA 0.180 4.838 4.660 -0.004 0.000 0.275 317 W C 0.133 176.737 176.519 0.140 0.000 0.903 317 W CA 0.665 58.102 57.345 0.153 0.000 1.253 317 W CB 0.582 30.071 29.460 0.048 0.000 1.016 317 W HN 0.258 nan 8.180 nan 0.000 0.537 318 T N -2.100 112.655 114.554 0.336 0.000 0.542 318 T HA -0.341 4.005 4.350 -0.006 0.000 0.774 318 T C 0.576 175.400 174.700 0.206 0.000 0.992 318 T CA 0.646 62.884 62.100 0.230 0.000 4.076 318 T CB -0.888 68.112 68.868 0.220 0.000 2.303 318 T HN 0.190 nan 8.240 nan 0.000 0.398 319 M N 2.178 121.855 119.600 0.129 0.000 2.089 319 M HA -0.242 4.235 4.480 -0.006 0.000 0.257 319 M C 2.725 179.088 176.300 0.105 0.000 1.071 319 M CA 2.838 58.198 55.300 0.100 0.000 1.096 319 M CB -0.517 32.120 32.600 0.062 0.000 1.330 319 M HN 0.820 nan 8.290 nan 0.000 0.403 320 Q N -0.541 119.336 119.800 0.129 0.000 2.167 320 Q HA -0.073 4.264 4.340 -0.006 0.000 0.202 320 Q C 2.281 178.379 176.000 0.163 0.000 0.970 320 Q CA 1.252 57.130 55.803 0.124 0.000 0.855 320 Q CB -0.301 28.521 28.738 0.139 0.000 0.911 320 Q HN 0.713 nan 8.270 nan 0.000 0.438 321 G N 0.197 109.145 108.800 0.247 0.000 2.402 321 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.216 321 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.216 321 G C 1.446 176.526 174.900 0.301 0.000 1.162 321 G CA 0.914 46.252 45.100 0.397 0.000 0.777 321 G HN 0.336 nan 8.290 nan 0.000 0.539 322 S N -0.237 115.574 115.700 0.185 0.000 2.383 322 S HA -0.111 4.356 4.470 -0.006 0.000 0.229 322 S C 2.436 176.968 174.600 -0.113 0.000 1.030 322 S CA 1.531 59.733 58.200 0.002 0.000 1.002 322 S CB -0.259 62.998 63.200 0.096 0.000 0.829 322 S HN 0.104 nan 8.310 nan 0.000 0.467 323 V N 1.962 121.811 119.914 -0.108 0.000 2.759 323 V HA -0.033 4.084 4.120 -0.006 0.000 0.256 323 V C 2.622 178.626 176.094 -0.150 0.000 1.080 323 V CA 1.435 63.592 62.300 -0.237 0.000 1.101 323 V CB -0.696 31.034 31.823 -0.156 0.000 0.698 323 V HN 0.418 nan 8.190 nan 0.000 0.477 324 R N -0.354 120.154 120.500 0.013 0.000 2.075 324 R HA -0.086 4.250 4.340 -0.006 0.000 0.232 324 R C 2.256 178.633 176.300 0.129 0.000 1.126 324 R CA 1.277 57.442 56.100 0.109 0.000 0.963 324 R CB -0.393 30.082 30.300 0.291 0.000 0.858 324 R HN 0.424 nan 8.270 nan 0.000 0.435 325 V N 0.961 120.916 119.914 0.068 0.000 2.407 325 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 325 V C 2.443 178.521 176.094 -0.026 0.000 1.055 325 V CA 1.888 64.174 62.300 -0.023 0.000 1.049 325 V CB -0.655 30.915 31.823 -0.422 0.000 0.662 325 V HN 0.370 nan 8.190 nan 0.000 0.455 326 A N -0.662 122.026 122.820 -0.221 0.000 1.898 326 A HA -0.264 4.052 4.320 -0.006 0.000 0.216 326 A C 2.193 179.680 177.584 -0.163 0.000 1.181 326 A CA 1.781 53.590 52.037 -0.380 0.000 0.620 326 A CB -0.435 17.916 19.000 -1.082 0.000 0.819 326 A HN 0.612 nan 8.150 nan 0.000 0.442 327 Q N -1.307 118.406 119.800 -0.146 0.000 2.119 327 Q HA -0.132 4.205 4.340 -0.006 0.000 0.201 327 Q C 2.175 178.118 176.000 -0.095 0.000 0.972 327 Q CA 1.512 57.267 55.803 -0.079 0.000 0.847 327 Q CB -0.246 28.443 28.738 -0.081 0.000 0.903 327 Q HN 0.799 nan 8.270 nan 0.000 0.433 328 M N -0.043 119.483 119.600 -0.123 0.000 2.064 328 M HA -0.209 4.268 4.480 -0.006 0.000 0.260 328 M C 2.161 178.322 176.300 -0.231 0.000 1.073 328 M CA 1.492 56.613 55.300 -0.298 0.000 1.124 328 M CB -0.206 32.327 32.600 -0.112 0.000 1.326 328 M HN 0.342 nan 8.290 nan 0.000 0.410 329 C N 0.113 119.410 119.300 -0.006 0.000 2.391 329 C HA -0.230 4.226 4.460 -0.006 0.000 0.276 329 C C 2.685 177.736 174.990 0.100 0.000 1.217 329 C CA 1.689 60.765 59.018 0.097 0.000 1.766 329 C CB -1.804 26.023 27.740 0.146 0.000 2.046 329 C HN 0.700 nan 8.230 nan 0.000 0.475 330 H N 1.159 120.214 119.070 -0.026 0.000 2.267 330 H HA -0.123 4.431 4.556 -0.004 0.000 0.297 330 H C 2.006 177.324 175.328 -0.016 0.000 1.080 330 H CA 2.282 58.317 56.048 -0.020 0.000 1.278 330 H CB -0.458 29.273 29.762 -0.052 0.000 1.365 330 H HN 0.550 nan 8.280 nan 0.000 0.489 331 E N -1.036 119.005 120.200 -0.265 0.000 2.153 331 E HA -0.134 4.213 4.350 -0.006 0.000 0.194 331 E C 1.469 178.055 176.600 -0.023 0.000 0.988 331 E CA 1.002 57.231 56.400 -0.286 0.000 0.811 331 E CB -0.045 29.460 29.700 -0.326 0.000 0.746 331 E HN 0.432 nan 8.360 nan 0.000 0.466 332 F N -1.025 118.901 119.950 -0.041 0.000 2.754 332 F HA 0.282 4.805 4.527 -0.005 0.000 0.297 332 F C 1.706 177.499 175.800 -0.011 0.000 1.122 332 F CA 0.673 58.666 58.000 -0.012 0.000 1.400 332 F CB 0.478 39.494 39.000 0.026 0.000 1.117 332 F HN 0.081 nan 8.300 nan 0.000 0.587 333 G N 0.287 109.183 108.800 0.160 0.000 2.148 333 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.203 333 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.203 333 G C 0.337 175.302 174.900 0.109 0.000 0.993 333 G CA 0.039 45.200 45.100 0.102 0.000 0.661 333 G HN 0.226 nan 8.290 nan 0.000 0.518 334 L N -0.261 121.045 121.223 0.137 0.000 2.744 334 L HA 0.760 5.096 4.340 -0.006 0.000 0.218 334 L C 0.619 177.543 176.870 0.091 0.000 1.190 334 L CA -0.424 54.481 54.840 0.108 0.000 0.869 334 L CB 0.884 43.021 42.059 0.130 0.000 1.652 334 L HN 0.091 nan 8.230 nan 0.000 0.519 335 T N -0.643 113.943 114.554 0.054 0.000 2.949 335 T HA 0.193 4.539 4.350 -0.006 0.000 0.300 335 T C -1.058 173.658 174.700 0.026 0.000 0.988 335 T CA -0.371 61.753 62.100 0.041 0.000 0.993 335 T CB 0.804 69.655 68.868 -0.028 0.000 0.984 335 T HN 0.402 nan 8.240 nan 0.000 0.442 336 W N 3.453 124.698 121.300 -0.093 0.000 2.150 336 W HA 0.581 5.235 4.660 -0.009 0.000 0.341 336 W C 0.464 176.891 176.519 -0.154 0.000 1.276 336 W CA 0.750 58.016 57.345 -0.131 0.000 1.238 336 W CB 0.492 29.879 29.460 -0.122 0.000 1.128 336 W HN 0.831 nan 8.180 nan 0.000 0.581 337 G N 1.253 109.222 108.800 -1.386 0.000 2.731 337 G HA2 0.538 4.495 3.960 -0.006 0.000 0.309 337 G HA3 0.538 4.495 3.960 -0.006 0.000 0.309 337 G C -1.596 172.270 174.900 -1.722 0.000 1.273 337 G CA -0.506 43.803 45.100 -1.319 0.000 0.798 337 G HN 0.698 nan 8.290 nan 0.000 0.509 338 S N -0.494 114.609 115.700 -0.995 0.000 2.582 338 S HA 0.450 4.917 4.470 -0.006 0.000 0.287 338 S C -1.113 173.168 174.600 -0.532 0.000 1.146 338 S CA -0.745 56.996 58.200 -0.765 0.000 0.941 338 S CB 0.342 63.095 63.200 -0.746 0.000 1.115 338 S HN 1.078 nan 8.310 nan 0.000 0.458 339 H N 1.634 120.478 119.070 -0.376 0.000 2.508 339 H HA 0.865 5.418 4.556 -0.006 0.000 0.344 339 H C 0.153 175.347 175.328 -0.225 0.000 1.192 339 H CA -0.330 55.574 56.048 -0.240 0.000 1.290 339 H CB 1.284 30.983 29.762 -0.105 0.000 1.571 339 H HN 0.682 nan 8.280 nan 0.000 0.555 340 S N 0.841 116.540 115.700 -0.002 0.000 2.851 340 S HA 0.758 5.225 4.470 -0.006 0.000 0.313 340 S C -0.912 173.859 174.600 0.285 0.000 1.163 340 S CA -0.951 57.220 58.200 -0.048 0.000 0.850 340 S CB 1.761 64.863 63.200 -0.164 0.000 1.245 340 S HN 0.597 nan 8.310 nan 0.000 0.558 341 L N 0.172 121.481 121.223 0.143 0.000 2.479 341 L HA 0.510 4.847 4.340 -0.006 0.000 0.255 341 L C -1.113 175.532 176.870 -0.375 0.000 1.026 341 L CA -1.189 53.540 54.840 -0.186 0.000 0.842 341 L CB 1.723 43.678 42.059 -0.172 0.000 1.444 341 L HN 0.701 nan 8.230 nan 0.000 0.409 342 N N 1.505 119.667 118.700 -0.897 0.000 2.357 342 N HA 0.180 4.916 4.740 -0.006 0.000 0.257 342 N C -0.840 174.398 175.510 -0.454 0.000 1.250 342 N CA 0.394 52.968 53.050 -0.794 0.000 0.862 342 N CB 0.053 37.709 38.487 -1.386 0.000 1.066 342 N HN 0.502 nan 8.380 nan 0.000 0.468 343 H N -0.211 118.628 119.070 -0.386 0.000 2.960 343 H HA 0.461 5.013 4.556 -0.007 0.000 0.323 343 H C -1.257 174.029 175.328 -0.068 0.000 1.326 343 H CA -0.937 55.040 56.048 -0.118 0.000 1.124 343 H CB 0.211 29.992 29.762 0.033 0.000 1.853 343 H HN 0.292 nan 8.280 nan 0.000 0.536 344 F N 0.164 120.198 119.950 0.141 0.000 2.461 344 F HA 0.165 4.688 4.527 -0.007 0.000 0.337 344 F C 1.576 177.133 175.800 -0.404 0.000 1.079 344 F CA -0.260 57.761 58.000 0.035 0.000 1.032 344 F CB 0.713 39.808 39.000 0.159 0.000 1.327 344 F HN 0.670 nan 8.300 nan 0.000 0.491 345 D N -0.424 119.772 120.400 -0.339 0.000 2.263 345 D HA -0.164 4.472 4.640 -0.006 0.000 0.208 345 D C 1.682 177.740 176.300 -0.403 0.000 0.971 345 D CA 1.388 55.005 54.000 -0.640 0.000 0.867 345 D CB -0.445 40.102 40.800 -0.423 0.000 0.929 345 D HN 0.479 nan 8.370 nan 0.000 0.492 346 I N 0.340 120.822 120.570 -0.147 0.000 2.142 346 I HA -0.247 3.919 4.170 -0.006 0.000 0.240 346 I C 2.236 178.263 176.117 -0.149 0.000 1.078 346 I CA 1.129 62.356 61.300 -0.121 0.000 1.343 346 I CB -0.350 37.646 38.000 -0.006 0.000 1.046 346 I HN -0.001 nan 8.210 nan 0.000 0.405 347 S N 0.758 116.472 115.700 0.023 0.000 2.399 347 S HA -0.150 4.317 4.470 -0.006 0.000 0.231 347 S C 1.886 176.283 174.600 -0.338 0.000 1.022 347 S CA 1.038 59.313 58.200 0.125 0.000 0.983 347 S CB -0.353 63.150 63.200 0.505 0.000 0.803 347 S HN 0.295 nan 8.310 nan 0.000 0.480 348 L N 1.705 122.660 121.223 -0.447 0.000 2.131 348 L HA -0.005 4.332 4.340 -0.006 0.000 0.210 348 L C 2.136 178.298 176.870 -1.181 0.000 1.092 348 L CA 1.882 56.126 54.840 -0.993 0.000 0.759 348 L CB -0.830 40.681 42.059 -0.914 0.000 0.903 348 L HN 0.240 nan 8.230 nan 0.000 0.435 349 A N -1.304 120.961 122.820 -0.924 0.000 2.021 349 A HA -0.047 4.269 4.320 -0.006 0.000 0.216 349 A C 2.204 179.579 177.584 -0.349 0.000 1.163 349 A CA 1.231 52.749 52.037 -0.865 0.000 0.676 349 A CB -0.377 18.170 19.000 -0.756 0.000 0.818 349 A HN 0.486 nan 8.150 nan 0.000 0.453 350 M N -0.705 118.707 119.600 -0.314 0.000 2.099 350 M HA -0.077 4.400 4.480 -0.006 0.000 0.262 350 M C 1.987 178.280 176.300 -0.011 0.000 1.067 350 M CA 1.981 57.211 55.300 -0.116 0.000 1.124 350 M CB -0.527 32.004 32.600 -0.115 0.000 1.353 350 M HN 0.701 nan 8.290 nan 0.000 0.410 351 F N -2.086 117.882 119.950 0.030 0.000 2.710 351 F HA 0.161 4.683 4.527 -0.008 0.000 0.298 351 F C 1.905 177.755 175.800 0.084 0.000 1.137 351 F CA 0.354 58.395 58.000 0.068 0.000 1.444 351 F CB -1.205 37.836 39.000 0.069 0.000 1.111 351 F HN -0.122 nan 8.300 nan 0.000 0.580 352 T N -0.625 113.932 114.554 0.003 0.000 2.904 352 T HA -0.115 4.232 4.350 -0.006 0.000 0.267 352 T C 1.646 176.369 174.700 0.037 0.000 1.059 352 T CA 1.406 63.545 62.100 0.067 0.000 1.137 352 T CB -0.431 68.394 68.868 -0.072 0.000 0.879 352 T HN 0.463 nan 8.240 nan 0.000 0.467 353 H N 0.020 119.135 119.070 0.075 0.000 2.448 353 H HA 0.152 4.706 4.556 -0.003 0.000 0.292 353 H C 2.353 177.700 175.328 0.031 0.000 1.035 353 H CA 0.664 56.747 56.048 0.058 0.000 1.349 353 H CB -0.072 29.709 29.762 0.032 0.000 1.425 353 H HN 0.187 nan 8.280 nan 0.000 0.539 354 V N 1.156 121.170 119.914 0.167 0.000 2.229 354 V HA -0.223 3.893 4.120 -0.006 0.000 0.243 354 V C 2.814 178.870 176.094 -0.063 0.000 1.042 354 V CA 1.671 64.008 62.300 0.062 0.000 1.000 354 V CB -1.034 30.873 31.823 0.140 0.000 0.637 354 V HN 0.432 nan 8.190 nan 0.000 0.446 355 A N -0.064 122.821 122.820 0.110 0.000 2.032 355 A HA -0.141 4.175 4.320 -0.006 0.000 0.221 355 A C 2.135 179.701 177.584 -0.031 0.000 1.165 355 A CA 1.982 54.073 52.037 0.090 0.000 0.645 355 A CB -0.650 18.619 19.000 0.448 0.000 0.807 355 A HN 0.659 nan 8.150 nan 0.000 0.453 356 A N -1.507 121.312 122.820 -0.003 0.000 2.238 356 A HA 0.529 4.845 4.320 -0.006 0.000 0.208 356 A C 1.719 179.267 177.584 -0.059 0.000 1.177 356 A CA 1.097 53.121 52.037 -0.021 0.000 0.804 356 A CB -0.411 18.582 19.000 -0.010 0.000 0.823 356 A HN 1.015 nan 8.150 nan 0.000 0.482 357 A N -1.200 121.544 122.820 -0.126 0.000 2.419 357 A HA 0.660 4.976 4.320 -0.006 0.000 0.233 357 A C 1.122 178.555 177.584 -0.252 0.000 1.217 357 A CA 0.619 52.566 52.037 -0.149 0.000 0.944 357 A CB -0.152 18.777 19.000 -0.118 0.000 1.025 357 A HN 0.840 nan 8.150 nan 0.000 0.524 358 A N 2.610 125.201 122.820 -0.381 0.000 2.350 358 A HA 0.582 4.898 4.320 -0.006 0.000 0.293 358 A C -2.255 175.151 177.584 -0.297 0.000 1.231 358 A CA -1.315 50.428 52.037 -0.490 0.000 0.883 358 A CB -0.173 18.294 19.000 -0.888 0.000 1.133 358 A HN 0.298 nan 8.150 nan 0.000 0.533 359 P HA 0.433 nan 4.420 nan 0.000 0.275 359 P C 0.707 177.719 177.300 -0.481 0.000 1.266 359 P CA 1.101 63.991 63.100 -0.350 0.000 0.793 359 P CB 0.659 32.145 31.700 -0.358 0.000 1.074 360 G N -1.377 107.066 108.800 -0.594 0.000 2.752 360 G HA2 0.040 3.997 3.960 -0.006 0.000 0.234 360 G HA3 0.040 3.997 3.960 -0.006 0.000 0.234 360 G C -0.173 174.650 174.900 -0.129 0.000 1.367 360 G CA 0.014 44.851 45.100 -0.438 0.000 0.879 360 G HN 0.764 nan 8.290 nan 0.000 0.563 361 K N -0.354 120.037 120.400 -0.015 0.000 2.322 361 K HA 0.684 5.001 4.320 -0.006 0.000 0.283 361 K C 0.700 177.331 176.600 0.050 0.000 1.042 361 K CA 0.502 56.802 56.287 0.021 0.000 0.958 361 K CB 0.290 32.814 32.500 0.039 0.000 0.984 361 K HN 1.918 nan 8.250 nan 0.000 0.473 362 I N -1.805 118.803 120.570 0.062 0.000 2.828 362 I HA 0.630 4.796 4.170 -0.006 0.000 0.302 362 I C 0.129 176.270 176.117 0.040 0.000 1.101 362 I CA -0.790 60.574 61.300 0.107 0.000 1.031 362 I CB 2.506 40.658 38.000 0.254 0.000 1.231 362 I HN 0.523 nan 8.210 nan 0.000 0.427 363 T N 2.774 117.311 114.554 -0.029 0.000 2.849 363 T HA 0.586 4.933 4.350 -0.006 0.000 0.284 363 T C 0.406 175.050 174.700 -0.094 0.000 1.004 363 T CA -0.026 62.025 62.100 -0.082 0.000 1.021 363 T CB 0.820 69.576 68.868 -0.188 0.000 1.013 363 T HN 0.902 nan 8.240 nan 0.000 0.527 364 A N 4.348 127.118 122.820 -0.083 0.000 2.546 364 A HA 0.348 4.665 4.320 -0.006 0.000 0.243 364 A C 0.636 178.115 177.584 -0.175 0.000 1.063 364 A CA -0.349 51.627 52.037 -0.101 0.000 0.757 364 A CB -0.451 18.479 19.000 -0.116 0.000 0.991 364 A HN 0.728 nan 8.150 nan 0.000 0.503 365 I N 2.122 122.597 120.570 -0.158 0.000 2.696 365 I HA 0.064 4.230 4.170 -0.006 0.000 0.284 365 I C 0.312 176.263 176.117 -0.276 0.000 1.129 365 I CA -0.051 61.101 61.300 -0.248 0.000 1.410 365 I CB 0.205 38.116 38.000 -0.148 0.000 1.399 365 I HN 0.583 nan 8.210 nan 0.000 0.579 366 D N 2.712 122.895 120.400 -0.361 0.000 2.264 366 D HA 0.515 5.151 4.640 -0.006 0.000 0.249 366 D C 0.096 176.252 176.300 -0.239 0.000 1.070 366 D CA 0.233 54.045 54.000 -0.314 0.000 0.912 366 D CB 1.201 41.826 40.800 -0.293 0.000 1.193 366 D HN 0.532 nan 8.370 nan 0.000 0.427 367 T N 0.390 114.952 114.554 0.012 0.000 3.225 367 T HA 0.178 4.525 4.350 -0.006 0.000 0.356 367 T C -0.622 174.287 174.700 0.348 0.000 1.460 367 T CA -0.519 61.706 62.100 0.208 0.000 1.126 367 T CB 0.445 69.535 68.868 0.370 0.000 1.321 367 T HN 0.424 nan 8.240 nan 0.000 0.478 368 H N 2.707 122.079 119.070 0.502 0.000 2.539 368 H HA 0.253 4.806 4.556 -0.005 0.000 0.269 368 H C 1.507 177.113 175.328 0.464 0.000 0.980 368 H CA 0.193 56.491 56.048 0.416 0.000 1.152 368 H CB 0.250 30.114 29.762 0.170 0.000 1.407 368 H HN 0.632 nan 8.280 nan 0.000 0.564 369 W N 1.883 123.353 121.300 0.283 0.000 2.302 369 W HA -0.295 4.359 4.660 -0.010 0.000 0.320 369 W C 1.625 178.162 176.519 0.030 0.000 1.241 369 W CA 1.721 59.100 57.345 0.058 0.000 1.264 369 W CB -0.097 29.404 29.460 0.069 0.000 1.154 369 W HN 0.364 nan 8.180 nan 0.000 0.483 370 I N -2.136 118.345 120.570 -0.149 0.000 2.761 370 I HA -0.243 3.923 4.170 -0.006 0.000 0.266 370 I C 1.325 177.333 176.117 -0.182 0.000 1.239 370 I CA 1.479 62.475 61.300 -0.505 0.000 1.451 370 I CB -1.093 36.396 38.000 -0.851 0.000 1.096 370 I HN -0.005 nan 8.210 nan 0.000 0.465 371 W N 0.722 122.068 121.300 0.077 0.000 3.278 371 W HA 0.215 4.873 4.660 -0.003 0.000 0.308 371 W C 1.818 178.325 176.519 -0.020 0.000 1.253 371 W CA -0.234 57.144 57.345 0.055 0.000 1.759 371 W CB 0.178 29.631 29.460 -0.011 0.000 1.093 371 W HN 0.130 nan 8.180 nan 0.000 0.648 372 Q N -0.588 119.222 119.800 0.017 0.000 2.157 372 Q HA 0.060 4.397 4.340 -0.006 0.000 0.235 372 Q C 0.655 176.452 176.000 -0.339 0.000 0.803 372 Q CA 0.007 55.807 55.803 -0.005 0.000 0.967 372 Q CB 0.481 29.298 28.738 0.132 0.000 1.150 372 Q HN -0.145 nan 8.270 nan 0.000 0.482 373 E N 0.240 119.970 120.200 -0.783 0.000 2.414 373 E HA 0.159 4.505 4.350 -0.006 0.000 0.263 373 E C 0.954 177.506 176.600 -0.079 0.000 1.000 373 E CA 1.371 57.226 56.400 -0.908 0.000 0.914 373 E CB 0.558 29.709 29.700 -0.915 0.000 0.948 373 E HN 0.385 nan 8.360 nan 0.000 0.444 374 G N 5.288 114.162 108.800 0.123 0.000 2.579 374 G HA2 -0.361 3.596 3.960 -0.006 0.000 0.222 374 G HA3 -0.361 3.596 3.960 -0.006 0.000 0.222 374 G C 1.003 176.042 174.900 0.232 0.000 1.201 374 G CA 0.449 45.779 45.100 0.383 0.000 0.710 374 G HN 0.635 nan 8.290 nan 0.000 0.516 375 N N 0.961 119.802 118.700 0.236 0.000 2.373 375 N HA 0.203 4.940 4.740 -0.006 0.000 0.181 375 N C 0.622 176.239 175.510 0.178 0.000 1.082 375 N CA 0.502 53.650 53.050 0.163 0.000 0.885 375 N CB 0.278 38.863 38.487 0.164 0.000 0.977 375 N HN 0.578 nan 8.380 nan 0.000 0.462 376 Q N 0.031 119.977 119.800 0.243 0.000 2.565 376 Q HA 0.532 4.868 4.340 -0.006 0.000 0.294 376 Q C -1.206 175.061 176.000 0.445 0.000 1.005 376 Q CA -0.952 55.059 55.803 0.348 0.000 0.771 376 Q CB 2.594 31.630 28.738 0.497 0.000 1.486 376 Q HN 0.129 nan 8.270 nan 0.000 0.422 377 R N -0.213 120.550 120.500 0.438 0.000 3.681 377 R HA 0.199 4.535 4.340 -0.006 0.000 0.252 377 R C -1.527 174.882 176.300 0.182 0.000 1.000 377 R CA -0.563 55.780 56.100 0.405 0.000 1.056 377 R CB -0.242 30.262 30.300 0.340 0.000 1.243 377 R HN 0.638 nan 8.270 nan 0.000 0.549 378 L N 0.664 121.945 121.223 0.098 0.000 2.766 378 L HA 0.282 4.618 4.340 -0.006 0.000 0.242 378 L C -0.074 176.800 176.870 0.006 0.000 1.136 378 L CA 0.196 55.010 54.840 -0.045 0.000 0.933 378 L CB 1.220 43.165 42.059 -0.190 0.000 1.241 378 L HN 0.710 nan 8.230 nan 0.000 0.522 379 T N -1.049 113.540 114.554 0.058 0.000 2.932 379 T HA 0.280 4.626 4.350 -0.006 0.000 0.289 379 T C 0.801 175.555 174.700 0.091 0.000 1.039 379 T CA -0.646 61.492 62.100 0.062 0.000 1.024 379 T CB 2.800 71.705 68.868 0.062 0.000 1.090 379 T HN -0.030 nan 8.240 nan 0.000 0.496 380 K N 1.428 121.878 120.400 0.082 0.000 1.973 380 K HA 0.048 4.364 4.320 -0.006 0.000 0.210 380 K C 1.191 177.856 176.600 0.108 0.000 1.045 380 K CA 1.260 57.597 56.287 0.083 0.000 0.937 380 K CB -0.008 32.531 32.500 0.064 0.000 0.721 380 K HN 0.733 nan 8.250 nan 0.000 0.438 381 E N 2.631 122.902 120.200 0.119 0.000 2.561 381 E HA 0.246 4.592 4.350 -0.006 0.000 0.225 381 E C -2.702 174.020 176.600 0.203 0.000 1.035 381 E CA -2.153 54.328 56.400 0.135 0.000 0.904 381 E CB 0.290 30.046 29.700 0.093 0.000 1.291 381 E HN 0.090 nan 8.360 nan 0.000 0.444 382 P HA 0.120 nan 4.420 nan 0.000 0.265 382 P C -0.047 177.491 177.300 0.397 0.000 1.193 382 P CA -0.213 63.056 63.100 0.282 0.000 0.765 382 P CB 0.129 32.005 31.700 0.293 0.000 0.823 383 F N 0.895 120.854 119.950 0.015 0.000 2.628 383 F HA -0.014 4.513 4.527 -0.001 0.000 0.346 383 F C 1.586 177.466 175.800 0.134 0.000 1.188 383 F CA 0.226 58.243 58.000 0.028 0.000 1.376 383 F CB 0.376 39.347 39.000 -0.048 0.000 1.104 383 F HN 0.290 nan 8.300 nan 0.000 0.616 384 E N 1.336 121.720 120.200 0.306 0.000 2.316 384 E HA 0.613 4.959 4.350 -0.006 0.000 0.258 384 E C -0.947 175.807 176.600 0.257 0.000 0.952 384 E CA -1.015 55.559 56.400 0.291 0.000 0.818 384 E CB 2.718 32.519 29.700 0.169 0.000 1.260 384 E HN 0.378 nan 8.360 nan 0.000 0.416 385 I N 0.855 121.577 120.570 0.254 0.000 2.466 385 I HA 0.473 4.639 4.170 -0.006 0.000 0.289 385 I C -0.428 175.701 176.117 0.019 0.000 1.026 385 I CA -0.470 60.934 61.300 0.174 0.000 1.078 385 I CB 1.744 39.897 38.000 0.254 0.000 1.249 385 I HN 0.443 nan 8.210 nan 0.000 0.429 386 K N 3.081 123.451 120.400 -0.049 0.000 2.535 386 K HA 0.629 4.946 4.320 -0.006 0.000 0.251 386 K C 0.344 176.866 176.600 -0.130 0.000 0.942 386 K CA -0.281 55.934 56.287 -0.120 0.000 0.798 386 K CB 1.400 33.852 32.500 -0.079 0.000 1.267 386 K HN 1.130 nan 8.250 nan 0.000 0.434 387 G N 0.138 108.819 108.800 -0.198 0.000 2.168 387 G HA2 0.132 4.089 3.960 -0.006 0.000 0.257 387 G HA3 0.132 4.089 3.960 -0.006 0.000 0.257 387 G C 1.580 176.397 174.900 -0.137 0.000 0.997 387 G CA 1.863 46.862 45.100 -0.167 0.000 0.708 387 G HN 2.594 nan 8.290 nan 0.000 0.520 388 G N -2.137 106.550 108.800 -0.189 0.000 2.176 388 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.253 388 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.253 388 G C 0.426 175.358 174.900 0.053 0.000 0.979 388 G CA 0.891 45.959 45.100 -0.054 0.000 0.641 388 G HN 1.319 nan 8.290 nan 0.000 0.530 389 L N -0.443 120.788 121.223 0.012 0.000 2.416 389 L HA 0.866 5.202 4.340 -0.006 0.000 0.263 389 L C 0.278 177.192 176.870 0.073 0.000 1.065 389 L CA -1.270 53.598 54.840 0.047 0.000 0.798 389 L CB 1.970 44.041 42.059 0.019 0.000 1.267 389 L HN -0.036 nan 8.230 nan 0.000 0.467 390 V N 0.447 120.413 119.914 0.086 0.000 2.711 390 V HA 0.247 4.364 4.120 -0.006 0.000 0.304 390 V C -0.803 175.323 176.094 0.054 0.000 1.097 390 V CA -0.888 61.477 62.300 0.109 0.000 0.906 390 V CB 1.832 33.771 31.823 0.194 0.000 1.015 390 V HN 0.570 nan 8.190 nan 0.000 0.427 391 Q N 2.548 122.340 119.800 -0.013 0.000 2.352 391 Q HA 0.392 4.729 4.340 -0.006 0.000 0.260 391 Q C -0.359 175.547 176.000 -0.157 0.000 0.976 391 Q CA -0.149 55.603 55.803 -0.085 0.000 0.881 391 Q CB 1.856 30.523 28.738 -0.119 0.000 1.235 391 Q HN 0.551 nan 8.270 nan 0.000 0.419 392 V N 5.322 125.157 119.914 -0.131 0.000 2.385 392 V HA 0.199 4.315 4.120 -0.006 0.000 0.269 392 V C -1.974 174.017 176.094 -0.171 0.000 1.043 392 V CA -1.686 60.511 62.300 -0.172 0.000 0.906 392 V CB 0.828 32.582 31.823 -0.114 0.000 0.995 392 V HN 0.633 nan 8.190 nan 0.000 0.467 393 P HA 0.007 nan 4.420 nan 0.000 0.264 393 P C 0.592 177.888 177.300 -0.006 0.000 1.179 393 P CA 0.234 63.267 63.100 -0.112 0.000 0.763 393 P CB 0.692 32.381 31.700 -0.019 0.000 0.806 394 E N 1.582 121.770 120.200 -0.020 0.000 2.481 394 E HA -0.003 4.343 4.350 -0.006 0.000 0.198 394 E C 0.457 177.062 176.600 0.009 0.000 1.027 394 E CA 0.218 56.617 56.400 -0.002 0.000 0.900 394 E CB 0.365 30.054 29.700 -0.018 0.000 0.993 394 E HN 0.524 nan 8.360 nan 0.000 0.482 395 K N 1.013 121.421 120.400 0.014 0.000 2.090 395 K HA 0.395 4.712 4.320 -0.006 0.000 0.250 395 K C -2.658 173.957 176.600 0.025 0.000 1.004 395 K CA -1.810 54.486 56.287 0.016 0.000 0.919 395 K CB 0.383 32.891 32.500 0.013 0.000 1.045 395 K HN -0.336 nan 8.250 nan 0.000 0.471 396 P HA -0.018 nan 4.420 nan 0.000 0.270 396 P C 0.439 177.719 177.300 -0.034 0.000 1.227 396 P CA 0.826 63.912 63.100 -0.023 0.000 0.788 396 P CB 0.236 31.916 31.700 -0.034 0.000 0.926 397 G N 0.010 108.759 108.800 -0.086 0.000 2.581 397 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.291 397 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.291 397 G C 0.840 175.626 174.900 -0.189 0.000 1.277 397 G CA 0.301 45.327 45.100 -0.122 0.000 0.959 397 G HN 0.504 nan 8.290 nan 0.000 0.554 398 L N 1.579 122.723 121.223 -0.133 0.000 2.291 398 L HA 0.280 4.616 4.340 -0.006 0.000 0.214 398 L C 2.370 179.391 176.870 0.253 0.000 1.120 398 L CA 1.212 56.001 54.840 -0.086 0.000 0.799 398 L CB -0.594 41.455 42.059 -0.016 0.000 0.925 398 L HN 2.048 nan 8.230 nan 0.000 0.446 399 G N 0.839 109.739 108.800 0.166 0.000 2.212 399 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.255 399 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.255 399 G C -0.084 174.969 174.900 0.255 0.000 1.062 399 G CA 0.157 45.379 45.100 0.204 0.000 0.815 399 G HN 0.245 nan 8.290 nan 0.000 0.497 400 V N -3.002 117.027 119.914 0.192 0.000 2.638 400 V HA 0.847 4.963 4.120 -0.006 0.000 0.306 400 V C -0.372 175.783 176.094 0.101 0.000 1.052 400 V CA -1.761 60.647 62.300 0.179 0.000 0.885 400 V CB 2.014 33.917 31.823 0.133 0.000 0.999 400 V HN 0.220 nan 8.190 nan 0.000 0.424 401 E N 3.171 123.426 120.200 0.092 0.000 2.146 401 E HA 0.684 5.031 4.350 -0.006 0.000 0.282 401 E C 0.318 176.949 176.600 0.050 0.000 0.989 401 E CA -0.135 56.303 56.400 0.062 0.000 0.799 401 E CB 1.451 31.185 29.700 0.057 0.000 1.088 401 E HN 1.071 nan 8.360 nan 0.000 0.397 402 I N 1.137 121.727 120.570 0.033 0.000 2.696 402 I HA 0.289 4.455 4.170 -0.006 0.000 0.284 402 I C 0.193 176.319 176.117 0.015 0.000 1.129 402 I CA -0.336 60.975 61.300 0.018 0.000 1.410 402 I CB 0.697 38.701 38.000 0.006 0.000 1.399 402 I HN 0.571 nan 8.210 nan 0.000 0.579 403 D N 4.590 124.995 120.400 0.008 0.000 2.432 403 D HA 0.345 4.981 4.640 -0.006 0.000 0.265 403 D C 0.835 177.128 176.300 -0.011 0.000 1.160 403 D CA -0.439 53.565 54.000 0.006 0.000 0.911 403 D CB 0.985 41.798 40.800 0.021 0.000 1.052 403 D HN 0.474 nan 8.370 nan 0.000 0.508 404 M N 1.438 121.029 119.600 -0.016 0.000 2.426 404 M HA -0.116 4.360 4.480 -0.006 0.000 0.261 404 M C 0.484 176.765 176.300 -0.031 0.000 1.068 404 M CA 1.032 56.315 55.300 -0.029 0.000 1.066 404 M CB -0.420 32.161 32.600 -0.031 0.000 1.399 404 M HN 0.335 nan 8.290 nan 0.000 0.449 405 D N -0.100 120.289 120.400 -0.019 0.000 2.077 405 D HA -0.148 4.489 4.640 -0.006 0.000 0.197 405 D C 2.095 178.386 176.300 -0.016 0.000 0.983 405 D CA 1.068 55.059 54.000 -0.015 0.000 0.841 405 D CB -0.314 40.484 40.800 -0.003 0.000 0.992 405 D HN 0.246 nan 8.370 nan 0.000 0.450 406 Q N 0.517 120.311 119.800 -0.009 0.000 2.096 406 Q HA -0.135 4.201 4.340 -0.006 0.000 0.208 406 Q C 2.531 178.500 176.000 -0.052 0.000 0.993 406 Q CA 0.768 56.563 55.803 -0.013 0.000 0.862 406 Q CB -0.899 27.838 28.738 -0.001 0.000 0.915 406 Q HN 0.215 nan 8.270 nan 0.000 0.416 407 V N 1.117 120.990 119.914 -0.068 0.000 2.313 407 V HA -0.308 3.809 4.120 -0.006 0.000 0.253 407 V C 2.292 178.356 176.094 -0.050 0.000 1.070 407 V CA 1.990 64.236 62.300 -0.089 0.000 1.057 407 V CB -0.524 31.257 31.823 -0.070 0.000 0.653 407 V HN 0.354 nan 8.190 nan 0.000 0.450 408 M N -0.451 119.126 119.600 -0.039 0.000 2.388 408 M HA -0.006 4.471 4.480 -0.006 0.000 0.265 408 M C 2.468 178.774 176.300 0.010 0.000 1.088 408 M CA 1.808 57.090 55.300 -0.030 0.000 1.134 408 M CB -1.290 31.265 32.600 -0.076 0.000 1.384 408 M HN 0.519 nan 8.290 nan 0.000 0.447 409 K N 0.893 121.292 120.400 -0.002 0.000 2.032 409 K HA 0.018 4.335 4.320 -0.006 0.000 0.209 409 K C 2.206 178.820 176.600 0.023 0.000 1.048 409 K CA 1.974 58.269 56.287 0.013 0.000 0.927 409 K CB -1.501 31.010 32.500 0.019 0.000 0.712 409 K HN 0.441 nan 8.250 nan 0.000 0.441 410 A N 0.260 123.079 122.820 -0.001 0.000 1.877 410 A HA -0.217 4.099 4.320 -0.006 0.000 0.216 410 A C 2.283 179.872 177.584 0.008 0.000 1.186 410 A CA 1.854 53.878 52.037 -0.022 0.000 0.620 410 A CB -0.827 18.092 19.000 -0.135 0.000 0.822 410 A HN 0.785 nan 8.150 nan 0.000 0.443 411 H N 0.174 119.197 119.070 -0.078 0.000 2.394 411 H HA -0.218 4.334 4.556 -0.006 0.000 0.297 411 H C 2.212 177.537 175.328 -0.005 0.000 1.113 411 H CA 2.881 58.896 56.048 -0.056 0.000 1.277 411 H CB -0.321 29.396 29.762 -0.076 0.000 1.370 411 H HN 0.580 nan 8.280 nan 0.000 0.506 412 E N 1.279 121.586 120.200 0.178 0.000 2.033 412 E HA -0.172 4.174 4.350 -0.006 0.000 0.199 412 E C 2.622 179.212 176.600 -0.017 0.000 1.011 412 E CA 1.506 57.962 56.400 0.092 0.000 0.815 412 E CB -0.958 28.760 29.700 0.029 0.000 0.755 412 E HN 0.368 nan 8.360 nan 0.000 0.451 413 L N -0.647 120.541 121.223 -0.058 0.000 1.990 413 L HA -0.141 4.196 4.340 -0.006 0.000 0.213 413 L C 2.608 179.397 176.870 -0.135 0.000 1.072 413 L CA 2.282 57.031 54.840 -0.152 0.000 0.755 413 L CB -1.075 40.870 42.059 -0.189 0.000 0.889 413 L HN 0.610 nan 8.230 nan 0.000 0.432 414 Y N 0.199 120.374 120.300 -0.210 0.000 2.228 414 Y HA -0.376 4.170 4.550 -0.006 0.000 0.285 414 Y C 2.553 178.340 175.900 -0.189 0.000 1.178 414 Y CA 2.741 60.714 58.100 -0.211 0.000 1.202 414 Y CB -0.214 38.080 38.460 -0.278 0.000 0.974 414 Y HN 0.369 nan 8.280 nan 0.000 0.527 415 Q N -0.166 119.594 119.800 -0.067 0.000 2.259 415 Q HA 0.066 4.402 4.340 -0.006 0.000 0.201 415 Q C 2.307 178.206 176.000 -0.169 0.000 0.938 415 Q CA 1.503 57.253 55.803 -0.089 0.000 0.872 415 Q CB -1.043 27.703 28.738 0.013 0.000 0.971 415 Q HN 0.580 nan 8.270 nan 0.000 0.494 416 K N 0.864 121.119 120.400 -0.243 0.000 2.044 416 K HA -0.201 4.116 4.320 -0.006 0.000 0.210 416 K C 1.826 178.107 176.600 -0.531 0.000 1.049 416 K CA 1.805 57.843 56.287 -0.415 0.000 0.927 416 K CB -1.021 31.125 32.500 -0.589 0.000 0.713 416 K HN 0.866 nan 8.250 nan 0.000 0.443 417 H N -1.670 117.267 119.070 -0.223 0.000 2.586 417 H HA 0.259 4.812 4.556 -0.006 0.000 0.273 417 H C 1.720 176.930 175.328 -0.197 0.000 0.997 417 H CA 0.236 56.168 56.048 -0.192 0.000 1.177 417 H CB 0.422 30.045 29.762 -0.231 0.000 1.471 417 H HN 0.611 nan 8.280 nan 0.000 0.538 418 G N 2.380 111.069 108.800 -0.184 0.000 2.244 418 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.274 418 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.274 418 G C 0.785 175.507 174.900 -0.295 0.000 1.002 418 G CA 0.939 45.896 45.100 -0.239 0.000 0.740 418 G HN 0.508 nan 8.290 nan 0.000 0.516 419 L N -3.540 117.498 121.223 -0.307 0.000 2.464 419 L HA 0.801 5.138 4.340 -0.006 0.000 0.224 419 L C 1.331 177.952 176.870 -0.415 0.000 1.219 419 L CA 0.119 54.803 54.840 -0.260 0.000 0.831 419 L CB 0.685 42.659 42.059 -0.141 0.000 1.284 419 L HN 0.584 nan 8.230 nan 0.000 0.522 420 G N -0.987 107.689 108.800 -0.206 0.000 4.081 420 G HA2 0.140 4.097 3.960 -0.006 0.000 0.192 420 G HA3 0.140 4.097 3.960 -0.006 0.000 0.192 420 G C 0.073 174.965 174.900 -0.013 0.000 0.917 420 G CA 0.181 45.225 45.100 -0.094 0.000 0.915 420 G HN 0.977 nan 8.290 nan 0.000 0.330 421 A N 1.706 124.510 122.820 -0.026 0.000 2.415 421 A HA 0.656 4.972 4.320 -0.006 0.000 0.309 421 A C 0.703 178.258 177.584 -0.048 0.000 1.356 421 A CA -0.190 51.838 52.037 -0.015 0.000 0.998 421 A CB -0.101 18.903 19.000 0.008 0.000 1.145 421 A HN 0.524 nan 8.150 nan 0.000 0.545 422 R N 1.736 122.164 120.500 -0.119 0.000 2.566 422 R HA 0.030 4.366 4.340 -0.006 0.000 0.273 422 R C -1.124 175.110 176.300 -0.111 0.000 0.981 422 R CA 0.869 56.839 56.100 -0.217 0.000 1.091 422 R CB 0.202 30.180 30.300 -0.537 0.000 0.924 422 R HN 0.727 nan 8.270 nan 0.000 0.411 423 D N 2.399 122.764 120.400 -0.059 0.000 2.616 423 D HA 0.155 4.791 4.640 -0.006 0.000 0.238 423 D C -1.013 175.320 176.300 0.055 0.000 1.354 423 D CA -0.613 53.416 54.000 0.048 0.000 0.970 423 D CB 1.412 42.245 40.800 0.056 0.000 1.369 423 D HN 0.455 nan 8.370 nan 0.000 0.585 424 D N 2.365 122.835 120.400 0.115 0.000 2.339 424 D HA 0.193 4.829 4.640 -0.006 0.000 0.217 424 D C 1.663 177.987 176.300 0.040 0.000 1.050 424 D CA 0.357 54.407 54.000 0.083 0.000 0.856 424 D CB 0.563 41.449 40.800 0.142 0.000 0.922 424 D HN 0.421 nan 8.370 nan 0.000 0.518 425 A N 0.841 123.774 122.820 0.188 0.000 1.970 425 A HA -0.044 4.272 4.320 -0.006 0.000 0.216 425 A C 2.014 179.716 177.584 0.198 0.000 1.170 425 A CA 0.520 52.765 52.037 0.347 0.000 0.645 425 A CB -0.343 18.954 19.000 0.496 0.000 0.816 425 A HN 0.133 nan 8.150 nan 0.000 0.447 426 M N 0.582 120.267 119.600 0.142 0.000 2.082 426 M HA -0.165 4.312 4.480 -0.006 0.000 0.258 426 M C 1.984 178.388 176.300 0.173 0.000 1.069 426 M CA 2.303 57.683 55.300 0.133 0.000 1.102 426 M CB -1.361 31.302 32.600 0.106 0.000 1.336 426 M HN 0.363 nan 8.290 nan 0.000 0.404 427 G N 0.400 109.276 108.800 0.126 0.000 2.402 427 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.216 427 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.216 427 G C 1.424 176.399 174.900 0.124 0.000 1.162 427 G CA 0.790 45.989 45.100 0.166 0.000 0.777 427 G HN 0.409 nan 8.290 nan 0.000 0.539 428 M N 0.667 120.205 119.600 -0.103 0.000 2.195 428 M HA -0.109 4.367 4.480 -0.006 0.000 0.260 428 M C 2.569 178.863 176.300 -0.009 0.000 1.066 428 M CA 0.891 56.044 55.300 -0.245 0.000 1.089 428 M CB -1.155 30.946 32.600 -0.831 0.000 1.377 428 M HN 0.202 nan 8.290 nan 0.000 0.411 429 Q N -0.294 119.527 119.800 0.036 0.000 2.173 429 Q HA -0.190 4.146 4.340 -0.006 0.000 0.208 429 Q C 1.694 177.577 176.000 -0.195 0.000 0.989 429 Q CA 1.809 57.558 55.803 -0.090 0.000 0.872 429 Q CB -0.954 27.626 28.738 -0.264 0.000 0.909 429 Q HN 0.653 nan 8.270 nan 0.000 0.420 430 Y N -0.733 119.579 120.300 0.019 0.000 2.490 430 Y HA 0.103 4.650 4.550 -0.006 0.000 0.281 430 Y C 1.894 177.791 175.900 -0.005 0.000 1.174 430 Y CA 0.236 58.342 58.100 0.010 0.000 1.295 430 Y CB 0.208 38.671 38.460 0.004 0.000 1.062 430 Y HN 0.001 nan 8.280 nan 0.000 0.522 431 L N -1.225 120.057 121.223 0.099 0.000 2.624 431 L HA 0.313 4.650 4.340 -0.006 0.000 0.222 431 L C 0.152 177.056 176.870 0.057 0.000 1.046 431 L CA 0.422 55.291 54.840 0.049 0.000 0.872 431 L CB 0.795 42.848 42.059 -0.009 0.000 1.190 431 L HN -0.045 nan 8.230 nan 0.000 0.487 432 I N 1.380 121.998 120.570 0.081 0.000 2.542 432 I HA 0.267 4.433 4.170 -0.006 0.000 0.278 432 I C -2.498 173.707 176.117 0.147 0.000 1.069 432 I CA -1.668 59.719 61.300 0.146 0.000 1.100 432 I CB 2.065 40.240 38.000 0.291 0.000 1.204 432 I HN -0.267 nan 8.210 nan 0.000 0.470 433 P HA 0.025 nan 4.420 nan 0.000 0.257 433 P C 0.939 178.279 177.300 0.068 0.000 1.189 433 P CA 0.989 64.114 63.100 0.042 0.000 0.780 433 P CB 0.354 32.066 31.700 0.021 0.000 0.772 434 G N 2.397 111.240 108.800 0.073 0.000 2.157 434 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.248 434 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.248 434 G C 0.008 174.982 174.900 0.124 0.000 0.979 434 G CA -0.569 44.575 45.100 0.074 0.000 0.650 434 G HN 0.532 nan 8.290 nan 0.000 0.529 435 W N 2.630 123.937 121.300 0.012 0.000 2.484 435 W HA 0.347 5.003 4.660 -0.006 0.000 0.337 435 W C 0.967 177.521 176.519 0.058 0.000 1.214 435 W CA 1.597 58.966 57.345 0.039 0.000 1.296 435 W CB 0.453 29.946 29.460 0.054 0.000 1.174 435 W HN 0.597 nan 8.180 nan 0.000 0.564 436 T N 4.578 118.652 114.554 -0.800 0.000 2.906 436 T HA 0.425 4.771 4.350 -0.006 0.000 0.295 436 T C -0.683 173.215 174.700 -1.337 0.000 1.061 436 T CA -1.076 60.593 62.100 -0.718 0.000 1.000 436 T CB 1.411 70.075 68.868 -0.340 0.000 1.103 436 T HN 0.356 nan 8.240 nan 0.000 0.486 437 F N 1.699 121.088 119.950 -0.935 0.000 2.545 437 F HA 0.450 4.973 4.527 -0.006 0.000 0.348 437 F C 0.328 175.900 175.800 -0.380 0.000 1.163 437 F CA 0.059 57.691 58.000 -0.614 0.000 1.331 437 F CB 0.450 39.355 39.000 -0.157 0.000 1.138 437 F HN 0.737 nan 8.300 nan 0.000 0.602 438 D N 3.938 123.670 120.400 -1.114 0.000 2.474 438 D HA 0.037 4.673 4.640 -0.006 0.000 0.234 438 D C 0.377 176.142 176.300 -0.892 0.000 1.323 438 D CA -0.310 53.203 54.000 -0.812 0.000 0.915 438 D CB -0.119 40.435 40.800 -0.411 0.000 1.487 438 D HN 0.599 nan 8.370 nan 0.000 0.524 439 N N 1.812 119.827 118.700 -1.140 0.000 2.580 439 N HA -0.208 4.529 4.740 -0.006 0.000 0.193 439 N C 0.323 175.684 175.510 -0.248 0.000 1.075 439 N CA 0.883 53.586 53.050 -0.579 0.000 0.921 439 N CB 0.150 38.492 38.487 -0.242 0.000 0.950 439 N HN 0.241 nan 8.380 nan 0.000 0.449 440 K N -0.236 120.032 120.400 -0.219 0.000 2.592 440 K HA 0.214 4.531 4.320 -0.006 0.000 0.203 440 K C -0.406 176.169 176.600 -0.042 0.000 1.070 440 K CA -0.196 56.038 56.287 -0.088 0.000 1.062 440 K CB 1.040 33.503 32.500 -0.061 0.000 0.814 440 K HN 0.208 nan 8.250 nan 0.000 0.502 441 R N 1.506 121.966 120.500 -0.067 0.000 2.695 441 R HA 0.235 4.572 4.340 -0.006 0.000 0.288 441 R C -2.961 173.375 176.300 0.061 0.000 1.344 441 R CA -1.447 54.653 56.100 0.001 0.000 1.005 441 R CB 1.407 31.678 30.300 -0.049 0.000 1.233 441 R HN -0.186 nan 8.270 nan 0.000 0.442 442 P HA -0.131 nan 4.420 nan 0.000 0.259 442 P C 1.149 178.599 177.300 0.250 0.000 1.163 442 P CA -0.058 63.161 63.100 0.198 0.000 0.760 442 P CB 0.313 32.150 31.700 0.228 0.000 0.762 443 C N 3.724 123.231 119.300 0.345 0.000 2.353 443 C HA -0.241 4.216 4.460 -0.006 0.000 0.272 443 C C 2.046 177.299 174.990 0.438 0.000 1.165 443 C CA 1.187 60.536 59.018 0.552 0.000 1.786 443 C CB -1.805 26.143 27.740 0.346 0.000 2.071 443 C HN 0.436 nan 8.230 nan 0.000 0.451 444 M N 1.073 120.815 119.600 0.237 0.000 2.722 444 M HA 0.213 4.690 4.480 -0.006 0.000 0.238 444 M C 0.429 176.827 176.300 0.162 0.000 1.098 444 M CA 0.442 55.843 55.300 0.168 0.000 1.062 444 M CB -0.909 31.758 32.600 0.111 0.000 1.573 444 M HN 0.349 nan 8.290 nan 0.000 0.531 445 V N 2.053 122.078 119.914 0.184 0.000 2.257 445 V HA 0.356 4.472 4.120 -0.006 0.000 0.269 445 V C 0.215 176.379 176.094 0.116 0.000 1.040 445 V CA -0.485 61.892 62.300 0.130 0.000 0.813 445 V CB 0.761 32.652 31.823 0.115 0.000 1.065 445 V HN 0.235 nan 8.190 nan 0.000 0.457 446 R N 0.000 120.563 120.500 0.105 0.000 2.786 446 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 446 R CA 0.000 56.144 56.100 0.073 0.000 0.921 446 R CB 0.000 30.365 30.300 0.108 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535