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 2xe8_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKLTLDKLDV KGKRVVMRVD FNVPMKNNQI TNNQRIKAAV PSIKFCLDNG DATA SEQUENCE AKSVVLMSHL GRPDGVPMPD KYSLEPVAVE LKSLLGKDVL FLKDCVGPEV DATA SEQUENCE EKACANPAAG SVILLENLRF HVEEEGKGKD ASGNKVKAEP AKIEAFRASL DATA SEQUENCE SKLGDVYVND AFGTAHRAHS SMVGVNLPQK AGGFLMKKEL NYFAKALESP DATA SEQUENCE ERPFLAILGG AKVADKIQLI NNMLDKVNEM IIGGGMAFTF LKVLNNMEIG DATA SEQUENCE TSLFDEEGAK IVKDLMSKAE KNGVKITLPV DFVTADKFDE NAKTGQATVA DATA SEQUENCE SGIPAGWMGL DCGPESSKKY AEAVTRAKQI VWNGPVGVFE WEAFARGTKA DATA SEQUENCE LMDEVVKATS RGCITIIGGG DTATCCAKWN TEDKVSHVST GGGASLELLE DATA SEQUENCE GKVLPGVDAL SNI 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.509 175.510 -0.002 0.000 1.280 4 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 4 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 5 K N 1.713 122.111 120.400 -0.005 0.000 2.259 5 K HA 0.372 4.675 4.320 -0.028 0.000 0.249 5 K C -0.901 175.689 176.600 -0.016 0.000 0.942 5 K CA -0.633 55.651 56.287 -0.004 0.000 0.816 5 K CB 2.242 34.743 32.500 0.001 0.000 1.155 5 K HN 0.357 nan 8.250 nan 0.000 0.428 6 L N 2.339 123.553 121.223 -0.015 0.000 2.499 6 L HA 0.075 4.399 4.340 -0.028 0.000 0.273 6 L C 0.048 176.884 176.870 -0.057 0.000 1.195 6 L CA 0.971 55.795 54.840 -0.027 0.000 0.882 6 L CB 0.149 42.199 42.059 -0.014 0.000 1.133 6 L HN 0.792 nan 8.230 nan 0.000 0.483 7 T N 1.916 116.417 114.554 -0.088 0.000 2.916 7 T HA 0.344 4.677 4.350 -0.028 0.000 0.292 7 T C 0.715 175.275 174.700 -0.234 0.000 1.064 7 T CA -0.678 61.322 62.100 -0.166 0.000 1.011 7 T CB 1.067 69.838 68.868 -0.163 0.000 1.152 7 T HN 0.540 nan 8.240 nan 0.000 0.510 8 L N 1.399 122.363 121.223 -0.431 0.000 2.079 8 L HA -0.054 4.270 4.340 -0.028 0.000 0.210 8 L C 2.215 178.806 176.870 -0.465 0.000 1.081 8 L CA 2.281 56.811 54.840 -0.516 0.000 0.752 8 L CB -1.113 40.405 42.059 -0.900 0.000 0.896 8 L HN 0.894 nan 8.230 nan 0.000 0.433 9 D N -1.013 119.096 120.400 -0.486 0.000 2.218 9 D HA -0.234 4.390 4.640 -0.028 0.000 0.204 9 D C 1.135 177.452 176.300 0.027 0.000 0.976 9 D CA 1.045 54.953 54.000 -0.152 0.000 0.853 9 D CB -0.299 40.525 40.800 0.040 0.000 0.939 9 D HN 0.422 nan 8.370 nan 0.000 0.481 10 K N -0.085 120.300 120.400 -0.024 0.000 2.387 10 K HA 0.171 4.474 4.320 -0.028 0.000 0.198 10 K C 0.409 177.028 176.600 0.032 0.000 1.022 10 K CA -0.390 55.908 56.287 0.018 0.000 1.128 10 K CB 0.714 33.211 32.500 -0.005 0.000 0.853 10 K HN 0.175 nan 8.250 nan 0.000 0.523 11 L N 1.872 123.122 121.223 0.044 0.000 2.307 11 L HA 0.270 4.594 4.340 -0.028 0.000 0.284 11 L C -0.821 176.111 176.870 0.103 0.000 1.023 11 L CA -0.540 54.332 54.840 0.053 0.000 0.810 11 L CB 1.401 43.471 42.059 0.018 0.000 1.231 11 L HN -0.108 nan 8.230 nan 0.000 0.423 12 D N 3.391 123.833 120.400 0.070 0.000 2.336 12 D HA 0.170 4.793 4.640 -0.028 0.000 0.249 12 D C 0.646 176.980 176.300 0.056 0.000 1.213 12 D CA -0.042 53.996 54.000 0.064 0.000 0.870 12 D CB 1.233 42.057 40.800 0.040 0.000 1.076 12 D HN 0.388 nan 8.370 nan 0.000 0.483 13 V N 1.531 121.482 119.914 0.061 0.000 3.578 13 V HA 0.287 4.390 4.120 -0.028 0.000 0.290 13 V C 0.835 176.940 176.094 0.017 0.000 1.376 13 V CA -0.508 61.820 62.300 0.047 0.000 1.083 13 V CB -0.912 30.955 31.823 0.073 0.000 0.911 13 V HN 0.342 nan 8.190 nan 0.000 0.433 14 K N 1.939 122.342 120.400 0.006 0.000 2.412 14 K HA 0.442 4.745 4.320 -0.028 0.000 0.284 14 K C 1.277 177.877 176.600 -0.000 0.000 1.046 14 K CA 1.072 57.354 56.287 -0.007 0.000 0.999 14 K CB 0.017 32.510 32.500 -0.012 0.000 0.941 14 K HN 0.779 nan 8.250 nan 0.000 0.474 15 G N 3.246 112.045 108.800 -0.002 0.000 2.153 15 G HA2 -0.305 3.638 3.960 -0.028 0.000 0.252 15 G HA3 -0.305 3.638 3.960 -0.028 0.000 0.252 15 G C -0.458 174.446 174.900 0.006 0.000 0.994 15 G CA 0.492 45.593 45.100 0.001 0.000 0.698 15 G HN 0.575 nan 8.290 nan 0.000 0.521 16 K N -0.171 120.235 120.400 0.010 0.000 2.203 16 K HA 0.559 4.863 4.320 -0.028 0.000 0.251 16 K C 0.369 176.978 176.600 0.016 0.000 0.944 16 K CA -0.961 55.335 56.287 0.014 0.000 0.829 16 K CB 1.467 33.979 32.500 0.019 0.000 1.125 16 K HN 0.198 nan 8.250 nan 0.000 0.430 17 R N 1.211 121.720 120.500 0.015 0.000 2.298 17 R HA 0.224 4.548 4.340 -0.028 0.000 0.310 17 R C -0.562 175.751 176.300 0.022 0.000 1.068 17 R CA -0.494 55.615 56.100 0.016 0.000 0.957 17 R CB 0.664 30.971 30.300 0.011 0.000 1.003 17 R HN 0.207 nan 8.270 nan 0.000 0.454 18 V N 4.517 124.445 119.914 0.023 0.000 2.370 18 V HA 0.189 4.292 4.120 -0.028 0.000 0.283 18 V C -0.268 175.836 176.094 0.016 0.000 1.023 18 V CA -0.736 61.578 62.300 0.023 0.000 0.857 18 V CB 1.703 33.539 31.823 0.022 0.000 0.985 18 V HN 0.481 nan 8.190 nan 0.000 0.443 19 V N 7.661 127.593 119.914 0.030 0.000 2.370 19 V HA 0.605 4.708 4.120 -0.028 0.000 0.279 19 V C -0.255 175.828 176.094 -0.018 0.000 1.029 19 V CA -0.304 62.015 62.300 0.032 0.000 0.870 19 V CB 1.281 33.147 31.823 0.072 0.000 0.984 19 V HN 0.922 nan 8.190 nan 0.000 0.451 20 M N 7.650 127.206 119.600 -0.073 0.000 2.142 20 M HA 0.548 5.011 4.480 -0.028 0.000 0.299 20 M C -0.627 175.567 176.300 -0.176 0.000 0.960 20 M CA -0.760 54.430 55.300 -0.183 0.000 0.920 20 M CB 1.115 33.635 32.600 -0.134 0.000 1.541 20 M HN 0.551 nan 8.290 nan 0.000 0.429 21 R N 3.727 124.091 120.500 -0.227 0.000 2.347 21 R HA 0.497 4.820 4.340 -0.028 0.000 0.304 21 R C -1.150 175.034 176.300 -0.194 0.000 1.072 21 R CA 0.078 56.097 56.100 -0.134 0.000 0.980 21 R CB 0.336 30.619 30.300 -0.028 0.000 0.986 21 R HN 0.637 nan 8.270 nan 0.000 0.448 22 V N -0.042 119.715 119.914 -0.262 0.000 3.074 22 V HA 0.463 4.566 4.120 -0.028 0.000 0.314 22 V C -0.414 175.506 176.094 -0.291 0.000 1.117 22 V CA -1.159 60.928 62.300 -0.355 0.000 1.014 22 V CB 2.370 33.738 31.823 -0.758 0.000 1.057 22 V HN 0.550 nan 8.190 nan 0.000 0.438 23 D N 1.518 121.821 120.400 -0.162 0.000 2.467 23 D HA 0.385 5.008 4.640 -0.028 0.000 0.220 23 D C -0.630 175.733 176.300 0.105 0.000 1.103 23 D CA -0.359 53.613 54.000 -0.048 0.000 0.886 23 D CB 0.850 41.682 40.800 0.053 0.000 1.025 23 D HN 0.468 nan 8.370 nan 0.000 0.514 24 F N 2.045 121.940 119.950 -0.093 0.000 2.684 24 F HA 0.168 4.677 4.527 -0.030 0.000 0.298 24 F C 1.127 176.848 175.800 -0.132 0.000 1.120 24 F CA -0.851 57.102 58.000 -0.079 0.000 1.332 24 F CB -0.765 38.205 39.000 -0.049 0.000 0.986 24 F HN 0.260 nan 8.300 nan 0.000 0.524 25 N N 2.011 120.676 118.700 -0.059 0.000 2.971 25 N HA 0.130 4.853 4.740 -0.028 0.000 0.294 25 N C -0.450 175.059 175.510 -0.002 0.000 1.210 25 N CA 0.095 53.060 53.050 -0.141 0.000 1.157 25 N CB -0.060 38.222 38.487 -0.342 0.000 1.450 25 N HN 0.041 nan 8.380 nan 0.000 0.527 26 V N 0.444 120.370 119.914 0.020 0.000 2.743 26 V HA 0.692 4.796 4.120 -0.028 0.000 0.301 26 V C -2.159 173.954 176.094 0.033 0.000 1.057 26 V CA -2.326 59.986 62.300 0.020 0.000 1.006 26 V CB 0.854 32.671 31.823 -0.010 0.000 1.024 26 V HN 0.264 nan 8.190 nan 0.000 0.473 27 P HA 0.306 nan 4.420 nan 0.000 0.267 27 P C -0.476 176.841 177.300 0.028 0.000 1.205 27 P CA 0.293 63.414 63.100 0.036 0.000 0.765 27 P CB 0.296 32.009 31.700 0.021 0.000 0.828 28 M N 2.559 122.185 119.600 0.043 0.000 2.690 28 M HA 0.522 4.985 4.480 -0.028 0.000 0.302 28 M C -0.361 175.952 176.300 0.020 0.000 1.234 28 M CA -0.729 54.589 55.300 0.029 0.000 0.853 28 M CB 2.537 35.165 32.600 0.047 0.000 1.748 28 M HN 0.165 nan 8.290 nan 0.000 0.469 29 K N 1.242 121.644 120.400 0.003 0.000 2.616 29 K HA 0.302 4.605 4.320 -0.028 0.000 0.255 29 K C -0.686 175.905 176.600 -0.014 0.000 0.995 29 K CA -0.158 56.127 56.287 -0.004 0.000 0.860 29 K CB 0.704 33.204 32.500 0.000 0.000 1.264 29 K HN 0.680 nan 8.250 nan 0.000 0.451 30 N N 3.627 122.314 118.700 -0.023 0.000 2.735 30 N HA -0.209 4.515 4.740 -0.028 0.000 0.248 30 N C -1.022 174.472 175.510 -0.027 0.000 1.083 30 N CA 1.406 54.441 53.050 -0.026 0.000 0.703 30 N CB -1.086 37.389 38.487 -0.019 0.000 1.005 30 N HN 0.896 nan 8.380 nan 0.000 0.550 31 N N -1.744 116.939 118.700 -0.029 0.000 2.741 31 N HA -0.268 4.455 4.740 -0.028 0.000 0.250 31 N C -0.301 175.194 175.510 -0.025 0.000 1.115 31 N CA 1.276 54.312 53.050 -0.024 0.000 0.724 31 N CB -1.032 37.440 38.487 -0.024 0.000 1.090 31 N HN 0.818 nan 8.380 nan 0.000 0.558 32 Q N 0.698 120.485 119.800 -0.022 0.000 2.333 32 Q HA 0.508 4.831 4.340 -0.028 0.000 0.265 32 Q C -0.190 175.796 176.000 -0.022 0.000 0.989 32 Q CA -0.597 55.191 55.803 -0.025 0.000 0.842 32 Q CB 0.911 29.636 28.738 -0.021 0.000 1.262 32 Q HN 0.260 nan 8.270 nan 0.000 0.451 33 I N 3.585 124.136 120.570 -0.032 0.000 2.598 33 I HA -0.043 4.111 4.170 -0.028 0.000 0.284 33 I C 1.432 177.533 176.117 -0.027 0.000 1.140 33 I CA 0.438 61.719 61.300 -0.032 0.000 1.420 33 I CB 1.034 39.001 38.000 -0.055 0.000 1.387 33 I HN 0.839 nan 8.210 nan 0.000 0.553 34 T N 0.921 115.463 114.554 -0.019 0.000 3.014 34 T HA 0.110 4.443 4.350 -0.028 0.000 0.250 34 T C 0.496 175.182 174.700 -0.024 0.000 1.060 34 T CA -0.119 61.971 62.100 -0.018 0.000 1.040 34 T CB 0.067 68.930 68.868 -0.009 0.000 0.971 34 T HN 0.519 nan 8.240 nan 0.000 0.497 35 N N 1.868 120.553 118.700 -0.025 0.000 2.397 35 N HA 0.264 4.987 4.740 -0.028 0.000 0.291 35 N C -0.823 174.666 175.510 -0.036 0.000 1.065 35 N CA -0.546 52.485 53.050 -0.031 0.000 0.884 35 N CB 1.709 40.179 38.487 -0.030 0.000 1.551 35 N HN 0.212 nan 8.380 nan 0.000 0.487 36 N N 2.694 121.368 118.700 -0.044 0.000 2.251 36 N HA -0.012 4.711 4.740 -0.028 0.000 0.217 36 N C 0.946 176.430 175.510 -0.044 0.000 1.124 36 N CA -0.039 52.975 53.050 -0.060 0.000 0.843 36 N CB 0.148 38.590 38.487 -0.075 0.000 1.024 36 N HN 0.745 nan 8.380 nan 0.000 0.501 37 Q N 1.278 121.063 119.800 -0.026 0.000 2.096 37 Q HA -0.089 4.235 4.340 -0.028 0.000 0.204 37 Q C 1.570 177.579 176.000 0.016 0.000 0.982 37 Q CA 1.303 57.097 55.803 -0.014 0.000 0.850 37 Q CB -0.002 28.722 28.738 -0.024 0.000 0.901 37 Q HN 0.340 nan 8.270 nan 0.000 0.422 38 R N -0.050 120.471 120.500 0.035 0.000 2.096 38 R HA -0.088 4.235 4.340 -0.028 0.000 0.235 38 R C 2.331 178.724 176.300 0.155 0.000 1.127 38 R CA 1.603 57.765 56.100 0.103 0.000 0.968 38 R CB -0.243 30.133 30.300 0.126 0.000 0.861 38 R HN 0.400 nan 8.270 nan 0.000 0.440 39 I N 0.649 121.234 120.570 0.025 0.000 2.202 39 I HA -0.249 3.904 4.170 -0.028 0.000 0.242 39 I C 1.956 178.093 176.117 0.032 0.000 1.091 39 I CA 1.376 62.620 61.300 -0.093 0.000 1.368 39 I CB -0.194 37.574 38.000 -0.387 0.000 1.058 39 I HN 0.034 nan 8.210 nan 0.000 0.410 40 K N 1.147 121.553 120.400 0.010 0.000 2.147 40 K HA -0.097 4.206 4.320 -0.028 0.000 0.205 40 K C 2.200 178.843 176.600 0.070 0.000 1.049 40 K CA 1.385 57.688 56.287 0.028 0.000 0.936 40 K CB -0.292 32.212 32.500 0.006 0.000 0.722 40 K HN 0.314 nan 8.250 nan 0.000 0.446 41 A N 1.087 123.961 122.820 0.089 0.000 2.019 41 A HA -0.066 4.237 4.320 -0.028 0.000 0.219 41 A C 2.199 179.865 177.584 0.135 0.000 1.164 41 A CA 1.721 53.819 52.037 0.101 0.000 0.644 41 A CB -0.482 18.578 19.000 0.101 0.000 0.805 41 A HN 0.319 nan 8.150 nan 0.000 0.449 42 A N -0.877 122.054 122.820 0.184 0.000 2.178 42 A HA 0.299 4.602 4.320 -0.028 0.000 0.211 42 A C 1.935 179.624 177.584 0.176 0.000 1.157 42 A CA 0.888 53.041 52.037 0.194 0.000 0.780 42 A CB -0.396 18.768 19.000 0.272 0.000 0.828 42 A HN 0.268 nan 8.150 nan 0.000 0.476 43 V N 0.771 120.774 119.914 0.150 0.000 2.407 43 V HA -0.151 3.953 4.120 -0.028 0.000 0.248 43 V C -0.230 175.942 176.094 0.131 0.000 1.055 43 V CA 2.457 64.832 62.300 0.126 0.000 1.049 43 V CB -1.251 30.621 31.823 0.082 0.000 0.662 43 V HN 0.360 nan 8.190 nan 0.000 0.455 44 P HA -0.091 nan 4.420 nan 0.000 0.215 44 P C 2.019 179.478 177.300 0.265 0.000 1.153 44 P CA 1.686 64.864 63.100 0.129 0.000 0.853 44 P CB -0.068 31.674 31.700 0.070 0.000 0.788 45 S N -0.736 115.150 115.700 0.309 0.000 2.368 45 S HA -0.115 4.338 4.470 -0.028 0.000 0.225 45 S C 1.886 176.643 174.600 0.262 0.000 1.030 45 S CA 1.116 59.511 58.200 0.325 0.000 0.999 45 S CB -1.102 62.175 63.200 0.128 0.000 0.844 45 S HN 0.116 nan 8.310 nan 0.000 0.459 46 I N 1.545 122.229 120.570 0.190 0.000 2.179 46 I HA -0.209 3.944 4.170 -0.028 0.000 0.242 46 I C 2.380 178.595 176.117 0.162 0.000 1.088 46 I CA 1.200 62.594 61.300 0.156 0.000 1.357 46 I CB -0.338 37.744 38.000 0.137 0.000 1.051 46 I HN 0.192 nan 8.210 nan 0.000 0.409 47 K N 0.357 120.855 120.400 0.163 0.000 2.097 47 K HA -0.212 4.091 4.320 -0.028 0.000 0.206 47 K C 2.175 178.872 176.600 0.161 0.000 1.049 47 K CA 1.655 58.021 56.287 0.131 0.000 0.933 47 K CB -0.398 32.164 32.500 0.104 0.000 0.717 47 K HN 0.231 nan 8.250 nan 0.000 0.442 48 F N 1.582 121.598 119.950 0.110 0.000 2.102 48 F HA -0.284 4.226 4.527 -0.028 0.000 0.298 48 F C 2.255 178.116 175.800 0.103 0.000 1.105 48 F CA 1.338 59.419 58.000 0.136 0.000 1.239 48 F CB -0.331 38.857 39.000 0.313 0.000 0.991 48 F HN -0.017 nan 8.300 nan 0.000 0.474 49 C N 0.820 120.295 119.300 0.292 0.000 2.432 49 C HA -0.154 4.290 4.460 -0.028 0.000 0.277 49 C C 2.780 177.771 174.990 0.002 0.000 1.249 49 C CA 1.113 60.212 59.018 0.136 0.000 1.725 49 C CB -1.404 26.428 27.740 0.154 0.000 2.028 49 C HN 0.528 nan 8.230 nan 0.000 0.477 50 L N 0.774 122.013 121.223 0.026 0.000 2.017 50 L HA -0.158 4.165 4.340 -0.028 0.000 0.208 50 L C 2.185 179.027 176.870 -0.047 0.000 1.073 50 L CA 1.540 56.380 54.840 -0.000 0.000 0.745 50 L CB -0.855 41.218 42.059 0.023 0.000 0.894 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 D N -0.209 120.146 120.400 -0.075 0.000 2.263 51 D HA -0.128 4.495 4.640 -0.028 0.000 0.208 51 D C 1.346 177.546 176.300 -0.168 0.000 0.971 51 D CA 0.939 54.875 54.000 -0.106 0.000 0.867 51 D CB -0.213 40.524 40.800 -0.104 0.000 0.929 51 D HN 0.328 nan 8.370 nan 0.000 0.492 52 N N -0.389 118.164 118.700 -0.246 0.000 2.238 52 N HA 0.155 4.879 4.740 -0.028 0.000 0.222 52 N C 0.798 176.226 175.510 -0.138 0.000 1.133 52 N CA 0.354 53.243 53.050 -0.269 0.000 0.854 52 N CB 1.448 39.615 38.487 -0.534 0.000 1.041 52 N HN 0.125 nan 8.380 nan 0.000 0.510 53 G N 0.832 109.578 108.800 -0.089 0.000 2.137 53 G HA2 -0.274 3.669 3.960 -0.028 0.000 0.237 53 G HA3 -0.274 3.669 3.960 -0.028 0.000 0.237 53 G C 0.286 175.171 174.900 -0.026 0.000 1.002 53 G CA 0.098 45.169 45.100 -0.048 0.000 0.702 53 G HN 0.524 nan 8.290 nan 0.000 0.515 54 A N -0.048 122.761 122.820 -0.020 0.000 2.511 54 A HA 0.558 4.861 4.320 -0.028 0.000 0.242 54 A C 1.453 179.040 177.584 0.005 0.000 1.069 54 A CA 1.401 53.440 52.037 0.003 0.000 0.763 54 A CB 0.352 19.363 19.000 0.019 0.000 1.001 54 A HN 0.668 nan 8.150 nan 0.000 0.498 55 K N 1.165 121.569 120.400 0.007 0.000 2.057 55 K HA -0.087 4.217 4.320 -0.028 0.000 0.207 55 K C 0.519 177.127 176.600 0.012 0.000 1.049 55 K CA 1.669 57.960 56.287 0.008 0.000 0.931 55 K CB -0.110 32.394 32.500 0.007 0.000 0.714 55 K HN 0.909 nan 8.250 nan 0.000 0.440 56 S N -1.099 114.611 115.700 0.016 0.000 2.579 56 S HA 0.490 4.943 4.470 -0.028 0.000 0.272 56 S C -0.988 173.628 174.600 0.027 0.000 1.141 56 S CA -1.164 57.049 58.200 0.021 0.000 0.843 56 S CB 2.367 65.578 63.200 0.017 0.000 1.122 56 S HN -0.116 nan 8.310 nan 0.000 0.468 57 V N 1.883 121.817 119.914 0.033 0.000 2.407 57 V HA 0.509 4.612 4.120 -0.028 0.000 0.291 57 V C -0.719 175.396 176.094 0.035 0.000 1.018 57 V CA -0.633 61.688 62.300 0.036 0.000 0.842 57 V CB 1.405 33.258 31.823 0.049 0.000 0.996 57 V HN 0.814 nan 8.190 nan 0.000 0.426 58 V N 6.827 126.754 119.914 0.022 0.000 2.350 58 V HA 0.444 4.547 4.120 -0.028 0.000 0.276 58 V C -0.049 176.050 176.094 0.009 0.000 1.028 58 V CA -0.385 61.927 62.300 0.020 0.000 0.860 58 V CB 1.451 33.279 31.823 0.007 0.000 0.990 58 V HN 0.637 nan 8.190 nan 0.000 0.453 59 L N 6.835 128.073 121.223 0.025 0.000 2.289 59 L HA 0.707 5.031 4.340 -0.028 0.000 0.285 59 L C -0.051 176.814 176.870 -0.009 0.000 1.049 59 L CA -0.290 54.545 54.840 -0.009 0.000 0.804 59 L CB 1.333 43.425 42.059 0.057 0.000 1.195 59 L HN 0.685 nan 8.230 nan 0.000 0.428 60 M N 1.762 121.323 119.600 -0.065 0.000 2.386 60 M HA 0.787 5.250 4.480 -0.028 0.000 0.293 60 M C -0.905 175.356 176.300 -0.063 0.000 1.120 60 M CA -0.392 54.890 55.300 -0.028 0.000 0.909 60 M CB 2.334 34.931 32.600 -0.004 0.000 1.661 60 M HN 0.436 nan 8.290 nan 0.000 0.452 61 S N 0.395 116.090 115.700 -0.009 0.000 2.588 61 S HA 0.572 5.026 4.470 -0.028 0.000 0.269 61 S C -1.459 173.180 174.600 0.066 0.000 1.157 61 S CA -0.779 57.415 58.200 -0.010 0.000 0.824 61 S CB 1.469 64.615 63.200 -0.090 0.000 1.126 61 S HN 1.007 nan 8.310 nan 0.000 0.464 62 H N 1.518 120.604 119.070 0.027 0.000 2.517 62 H HA 0.817 5.355 4.556 -0.030 0.000 0.346 62 H C -1.135 174.208 175.328 0.026 0.000 1.222 62 H CA -0.786 55.268 56.048 0.009 0.000 1.314 62 H CB 1.152 30.923 29.762 0.014 0.000 1.609 62 H HN 0.464 nan 8.280 nan 0.000 0.571 63 L N 0.973 122.200 121.223 0.007 0.000 2.439 63 L HA 0.471 4.794 4.340 -0.028 0.000 0.270 63 L C 0.475 177.350 176.870 0.007 0.000 0.972 63 L CA 0.984 55.817 54.840 -0.013 0.000 0.836 63 L CB 1.465 43.564 42.059 0.067 0.000 1.255 63 L HN 1.239 nan 8.230 nan 0.000 0.404 64 G N 4.243 113.056 108.800 0.021 0.000 2.601 64 G HA2 -0.250 3.694 3.960 -0.028 0.000 0.261 64 G HA3 -0.250 3.694 3.960 -0.028 0.000 0.261 64 G C -0.171 174.573 174.900 -0.259 0.000 1.289 64 G CA 0.144 45.130 45.100 -0.190 0.000 0.920 64 G HN 0.767 nan 8.290 nan 0.000 0.571 65 R N 0.932 121.147 120.500 -0.475 0.000 2.629 65 R HA 0.309 4.633 4.340 -0.028 0.000 0.277 65 R C -1.761 174.383 176.300 -0.260 0.000 1.637 65 R CA -1.064 54.885 56.100 -0.251 0.000 1.663 65 R CB 1.826 32.064 30.300 -0.103 0.000 1.228 65 R HN 0.398 nan 8.270 nan 0.000 0.632 66 P HA -0.077 nan 4.420 nan 0.000 0.230 66 P C -0.551 176.765 177.300 0.025 0.000 1.158 66 P CA 0.581 63.683 63.100 0.003 0.000 0.769 66 P CB 0.283 32.111 31.700 0.214 0.000 0.807 67 D N -0.784 119.603 120.400 -0.022 0.000 2.772 67 D HA -0.147 4.476 4.640 -0.028 0.000 0.233 67 D C 1.100 177.383 176.300 -0.028 0.000 1.143 67 D CA 1.671 55.651 54.000 -0.034 0.000 0.700 67 D CB -1.980 38.804 40.800 -0.025 0.000 1.076 67 D HN 0.425 nan 8.370 nan 0.000 0.430 68 G N -2.089 106.709 108.800 -0.003 0.000 2.137 68 G HA2 -0.178 3.765 3.960 -0.028 0.000 0.237 68 G HA3 -0.178 3.765 3.960 -0.028 0.000 0.237 68 G C 0.135 175.016 174.900 -0.032 0.000 1.002 68 G CA 0.203 45.292 45.100 -0.017 0.000 0.702 68 G HN 0.667 nan 8.290 nan 0.000 0.515 69 V N 0.176 120.074 119.914 -0.026 0.000 2.789 69 V HA 0.578 4.681 4.120 -0.028 0.000 0.311 69 V C -2.229 173.721 176.094 -0.241 0.000 1.073 69 V CA -1.907 60.333 62.300 -0.101 0.000 0.921 69 V CB 2.572 34.346 31.823 -0.082 0.000 1.009 69 V HN 0.048 nan 8.190 nan 0.000 0.426 70 P HA 0.288 nan 4.420 nan 0.000 0.267 70 P C -0.453 176.355 177.300 -0.820 0.000 1.209 70 P CA 0.350 62.901 63.100 -0.916 0.000 0.763 70 P CB 0.197 31.611 31.700 -0.477 0.000 0.816 71 M N 5.598 124.477 119.600 -1.203 0.000 2.952 71 M HA 0.208 4.671 4.480 -0.028 0.000 0.259 71 M C -1.860 174.373 176.300 -0.111 0.000 1.306 71 M CA -1.519 53.561 55.300 -0.367 0.000 0.626 71 M CB 1.846 34.471 32.600 0.041 0.000 1.423 71 M HN 0.142 nan 8.290 nan 0.000 0.459 72 P HA -0.109 nan 4.420 nan 0.000 0.220 72 P C 0.433 177.803 177.300 0.118 0.000 1.148 72 P CA 1.346 64.539 63.100 0.154 0.000 0.803 72 P CB 0.213 31.976 31.700 0.105 0.000 0.782 73 D N -1.295 119.123 120.400 0.029 0.000 2.339 73 D HA 0.016 4.640 4.640 -0.028 0.000 0.217 73 D C 1.636 177.909 176.300 -0.044 0.000 1.050 73 D CA 0.553 54.555 54.000 0.003 0.000 0.856 73 D CB 0.330 41.121 40.800 -0.015 0.000 0.922 73 D HN 0.265 nan 8.370 nan 0.000 0.518 74 K N -0.874 119.482 120.400 -0.073 0.000 2.462 74 K HA 0.041 4.345 4.320 -0.028 0.000 0.201 74 K C 0.081 176.480 176.600 -0.334 0.000 1.268 74 K CA 0.127 56.243 56.287 -0.285 0.000 0.933 74 K CB 0.806 33.017 32.500 -0.483 0.000 1.162 74 K HN -0.090 nan 8.250 nan 0.000 0.527 75 Y N 0.334 120.753 120.300 0.198 0.000 2.721 75 Y HA 0.346 4.885 4.550 -0.019 0.000 0.251 75 Y C -0.092 175.979 175.900 0.285 0.000 1.136 75 Y CA -0.677 57.570 58.100 0.245 0.000 1.142 75 Y CB 0.941 39.584 38.460 0.305 0.000 1.212 75 Y HN -0.124 nan 8.280 nan 0.000 0.565 76 S N 0.227 116.149 115.700 0.370 0.000 2.585 76 S HA 0.240 4.693 4.470 -0.028 0.000 0.273 76 S C 0.966 175.651 174.600 0.141 0.000 1.339 76 S CA -0.261 58.120 58.200 0.302 0.000 1.028 76 S CB 0.605 63.988 63.200 0.304 0.000 0.906 76 S HN 0.522 nan 8.310 nan 0.000 0.528 77 L N 3.311 124.613 121.223 0.131 0.000 2.592 77 L HA 0.186 4.510 4.340 -0.028 0.000 0.227 77 L C 2.206 178.839 176.870 -0.396 0.000 1.127 77 L CA 0.199 55.043 54.840 0.007 0.000 0.884 77 L CB -0.274 41.892 42.059 0.179 0.000 1.065 77 L HN 0.812 nan 8.230 nan 0.000 0.457 78 E N 1.283 121.110 120.200 -0.621 0.000 2.097 78 E HA -0.225 4.108 4.350 -0.028 0.000 0.196 78 E C -0.692 175.604 176.600 -0.507 0.000 1.000 78 E CA 1.483 57.266 56.400 -1.027 0.000 0.804 78 E CB -0.365 29.046 29.700 -0.482 0.000 0.740 78 E HN 0.289 nan 8.360 nan 0.000 0.454 79 P HA -0.130 nan 4.420 nan 0.000 0.218 79 P C 1.306 178.492 177.300 -0.189 0.000 1.149 79 P CA 0.930 63.923 63.100 -0.178 0.000 0.817 79 P CB 0.089 31.724 31.700 -0.108 0.000 0.785 80 V N 0.093 119.882 119.914 -0.209 0.000 2.427 80 V HA -0.216 3.888 4.120 -0.028 0.000 0.248 80 V C 2.451 178.409 176.094 -0.226 0.000 1.051 80 V CA 2.058 64.224 62.300 -0.224 0.000 1.048 80 V CB -1.685 30.018 31.823 -0.200 0.000 0.666 80 V HN 0.098 nan 8.190 nan 0.000 0.456 81 A N -0.106 122.570 122.820 -0.240 0.000 1.902 81 A HA -0.154 4.150 4.320 -0.028 0.000 0.217 81 A C 2.400 179.910 177.584 -0.124 0.000 1.181 81 A CA 2.064 54.008 52.037 -0.155 0.000 0.623 81 A CB -0.623 18.247 19.000 -0.218 0.000 0.818 81 A HN 0.336 nan 8.150 nan 0.000 0.443 82 V N -0.088 119.734 119.914 -0.153 0.000 2.295 82 V HA -0.245 3.859 4.120 -0.028 0.000 0.246 82 V C 2.594 178.632 176.094 -0.093 0.000 1.049 82 V CA 2.432 64.670 62.300 -0.103 0.000 1.024 82 V CB -0.716 31.046 31.823 -0.101 0.000 0.648 82 V HN 0.730 nan 8.190 nan 0.000 0.447 83 E N 0.163 120.291 120.200 -0.120 0.000 2.110 83 E HA -0.236 4.098 4.350 -0.028 0.000 0.193 83 E C 1.923 178.451 176.600 -0.120 0.000 0.988 83 E CA 1.287 57.616 56.400 -0.118 0.000 0.804 83 E CB -0.376 29.238 29.700 -0.144 0.000 0.745 83 E HN 0.422 nan 8.360 nan 0.000 0.458 84 L N 1.075 122.211 121.223 -0.145 0.000 2.093 84 L HA -0.099 4.225 4.340 -0.028 0.000 0.208 84 L C 2.239 179.082 176.870 -0.045 0.000 1.085 84 L CA 2.057 56.829 54.840 -0.114 0.000 0.755 84 L CB -0.572 41.417 42.059 -0.116 0.000 0.904 84 L HN 0.113 nan 8.230 nan 0.000 0.435 85 K N -1.244 119.136 120.400 -0.034 0.000 2.057 85 K HA -0.204 4.099 4.320 -0.028 0.000 0.207 85 K C 2.309 178.900 176.600 -0.015 0.000 1.049 85 K CA 1.619 57.899 56.287 -0.011 0.000 0.931 85 K CB -0.315 32.180 32.500 -0.008 0.000 0.714 85 K HN 0.420 nan 8.250 nan 0.000 0.440 86 S N 0.712 116.395 115.700 -0.029 0.000 2.356 86 S HA -0.108 4.345 4.470 -0.028 0.000 0.223 86 S C 2.003 176.591 174.600 -0.021 0.000 1.032 86 S CA 1.190 59.375 58.200 -0.025 0.000 1.005 86 S CB -0.316 62.864 63.200 -0.034 0.000 0.867 86 S HN 0.396 nan 8.310 nan 0.000 0.449 87 L N 0.670 121.876 121.223 -0.029 0.000 2.083 87 L HA 0.019 4.343 4.340 -0.028 0.000 0.209 87 L C 2.319 179.188 176.870 -0.001 0.000 1.083 87 L CA 1.013 55.841 54.840 -0.019 0.000 0.752 87 L CB -0.382 41.658 42.059 -0.030 0.000 0.899 87 L HN 0.336 nan 8.230 nan 0.000 0.433 88 L N -0.612 120.614 121.223 0.004 0.000 2.509 88 L HA 0.152 4.475 4.340 -0.028 0.000 0.222 88 L C 1.393 178.272 176.870 0.016 0.000 1.123 88 L CA 0.438 55.289 54.840 0.019 0.000 0.856 88 L CB -0.412 41.666 42.059 0.032 0.000 0.985 88 L HN 0.480 nan 8.230 nan 0.000 0.456 89 G N 1.516 110.321 108.800 0.008 0.000 2.283 89 G HA2 -0.314 3.630 3.960 -0.028 0.000 0.280 89 G HA3 -0.314 3.630 3.960 -0.028 0.000 0.280 89 G C 0.108 175.015 174.900 0.012 0.000 1.029 89 G CA 0.581 45.685 45.100 0.008 0.000 0.840 89 G HN 0.389 nan 8.290 nan 0.000 0.505 90 K N -0.531 119.878 120.400 0.015 0.000 2.532 90 K HA 0.342 4.646 4.320 -0.028 0.000 0.265 90 K C -0.976 175.638 176.600 0.023 0.000 0.948 90 K CA -1.047 55.252 56.287 0.020 0.000 0.842 90 K CB 1.371 33.887 32.500 0.027 0.000 1.392 90 K HN 0.024 nan 8.250 nan 0.000 0.436 91 D N 1.365 121.780 120.400 0.025 0.000 2.399 91 D HA 0.130 4.754 4.640 -0.028 0.000 0.241 91 D C -0.616 175.710 176.300 0.043 0.000 1.133 91 D CA 0.134 54.153 54.000 0.031 0.000 0.890 91 D CB 1.204 42.022 40.800 0.031 0.000 1.201 91 D HN 0.043 nan 8.370 nan 0.000 0.432 92 V N 2.892 122.838 119.914 0.052 0.000 2.444 92 V HA 0.176 4.279 4.120 -0.028 0.000 0.294 92 V C -0.152 176.003 176.094 0.103 0.000 1.022 92 V CA -0.962 61.385 62.300 0.078 0.000 0.850 92 V CB 1.744 33.615 31.823 0.080 0.000 0.992 92 V HN 0.308 nan 8.190 nan 0.000 0.426 93 L N 5.812 127.099 121.223 0.107 0.000 2.278 93 L HA 0.531 4.854 4.340 -0.028 0.000 0.287 93 L C -0.796 176.184 176.870 0.183 0.000 1.072 93 L CA 0.219 55.130 54.840 0.118 0.000 0.819 93 L CB 0.523 42.625 42.059 0.072 0.000 1.176 93 L HN 0.552 nan 8.230 nan 0.000 0.435 94 F N 6.176 126.147 119.950 0.036 0.000 2.410 94 F HA 0.534 5.041 4.527 -0.033 0.000 0.349 94 F C -0.846 174.979 175.800 0.043 0.000 1.117 94 F CA -0.788 57.237 58.000 0.042 0.000 1.104 94 F CB 0.746 39.771 39.000 0.042 0.000 1.122 94 F HN 0.329 nan 8.300 nan 0.000 0.483 95 L N 6.760 127.633 121.223 -0.585 0.000 2.322 95 L HA 0.391 4.715 4.340 -0.028 0.000 0.279 95 L C 0.954 177.318 176.870 -0.843 0.000 1.036 95 L CA -0.965 53.576 54.840 -0.497 0.000 0.807 95 L CB 1.477 43.387 42.059 -0.249 0.000 1.226 95 L HN 0.521 nan 8.230 nan 0.000 0.433 96 K N 0.714 120.860 120.400 -0.423 0.000 2.444 96 K HA 0.163 4.467 4.320 -0.028 0.000 0.193 96 K C -0.365 176.190 176.600 -0.074 0.000 1.024 96 K CA 0.258 56.393 56.287 -0.254 0.000 1.077 96 K CB 0.041 32.514 32.500 -0.045 0.000 0.833 96 K HN 0.530 nan 8.250 nan 0.000 0.517 97 D N -1.379 118.965 120.400 -0.093 0.000 2.626 97 D HA 0.149 4.773 4.640 -0.028 0.000 0.278 97 D C 0.160 176.450 176.300 -0.017 0.000 1.211 97 D CA -0.514 53.512 54.000 0.044 0.000 0.903 97 D CB 1.566 42.425 40.800 0.098 0.000 1.408 97 D HN 0.044 nan 8.370 nan 0.000 0.454 98 C N -0.387 118.929 119.300 0.027 0.000 3.545 98 C HA 0.634 5.078 4.460 -0.028 0.000 0.368 98 C C 0.494 175.386 174.990 -0.163 0.000 1.400 98 C CA 0.019 58.997 59.018 -0.066 0.000 1.848 98 C CB -0.820 26.898 27.740 -0.036 0.000 2.576 98 C HN 0.365 nan 8.230 nan 0.000 0.683 99 V N -1.675 118.143 119.914 -0.159 0.000 3.160 99 V HA 1.021 5.124 4.120 -0.028 0.000 0.310 99 V C 0.056 176.105 176.094 -0.076 0.000 1.181 99 V CA 0.090 62.270 62.300 -0.200 0.000 1.047 99 V CB 0.716 32.327 31.823 -0.354 0.000 1.068 99 V HN 1.822 nan 8.190 nan 0.000 0.441 100 G N 1.322 110.081 108.800 -0.068 0.000 2.603 100 G HA2 0.034 3.978 3.960 -0.028 0.000 0.686 100 G HA3 0.034 3.978 3.960 -0.028 0.000 0.686 100 G C -2.224 172.663 174.900 -0.021 0.000 1.286 100 G CA -0.058 45.032 45.100 -0.017 0.000 0.871 100 G HN 0.783 nan 8.290 nan 0.000 0.568 101 P HA -0.010 nan 4.420 nan 0.000 0.217 101 P C 1.444 178.738 177.300 -0.011 0.000 1.150 101 P CA 1.562 64.656 63.100 -0.010 0.000 0.832 101 P CB 0.118 31.817 31.700 -0.001 0.000 0.787 102 E N -0.091 120.106 120.200 -0.005 0.000 2.051 102 E HA -0.090 4.243 4.350 -0.028 0.000 0.192 102 E C 2.230 178.819 176.600 -0.018 0.000 0.991 102 E CA 0.729 57.124 56.400 -0.008 0.000 0.799 102 E CB -1.524 28.175 29.700 -0.001 0.000 0.748 102 E HN 0.059 nan 8.360 nan 0.000 0.449 103 V N 1.423 121.321 119.914 -0.027 0.000 2.343 103 V HA -0.243 3.860 4.120 -0.028 0.000 0.247 103 V C 2.100 178.169 176.094 -0.041 0.000 1.051 103 V CA 1.871 64.147 62.300 -0.041 0.000 1.036 103 V CB -0.471 31.318 31.823 -0.057 0.000 0.654 103 V HN 0.272 nan 8.190 nan 0.000 0.451 104 E N -0.110 120.066 120.200 -0.040 0.000 2.110 104 E HA -0.246 4.088 4.350 -0.028 0.000 0.193 104 E C 2.299 178.884 176.600 -0.025 0.000 0.988 104 E CA 1.241 57.619 56.400 -0.038 0.000 0.804 104 E CB -0.152 29.525 29.700 -0.038 0.000 0.745 104 E HN 0.565 nan 8.360 nan 0.000 0.458 105 K N 0.386 120.774 120.400 -0.019 0.000 2.057 105 K HA -0.112 4.191 4.320 -0.028 0.000 0.207 105 K C 2.169 178.762 176.600 -0.011 0.000 1.049 105 K CA 1.069 57.349 56.287 -0.013 0.000 0.931 105 K CB -0.111 32.384 32.500 -0.009 0.000 0.714 105 K HN 0.054 nan 8.250 nan 0.000 0.440 106 A N 0.583 123.394 122.820 -0.014 0.000 1.933 106 A HA -0.163 4.141 4.320 -0.028 0.000 0.218 106 A C 2.045 179.623 177.584 -0.010 0.000 1.175 106 A CA 1.411 53.441 52.037 -0.012 0.000 0.628 106 A CB -0.543 18.447 19.000 -0.017 0.000 0.814 106 A HN 0.446 nan 8.150 nan 0.000 0.444 107 C N -1.132 118.159 119.300 -0.015 0.000 2.791 107 C HA 0.524 4.967 4.460 -0.028 0.000 0.270 107 C C 2.807 177.791 174.990 -0.010 0.000 1.257 107 C CA -0.428 58.583 59.018 -0.012 0.000 1.699 107 C CB -1.092 26.636 27.740 -0.019 0.000 1.904 107 C HN 0.691 nan 8.230 nan 0.000 0.603 108 A N 1.475 124.289 122.820 -0.010 0.000 1.902 108 A HA -0.110 4.193 4.320 -0.028 0.000 0.217 108 A C 1.226 178.807 177.584 -0.005 0.000 1.181 108 A CA 1.930 53.961 52.037 -0.009 0.000 0.623 108 A CB -0.212 18.782 19.000 -0.009 0.000 0.818 108 A HN 0.542 nan 8.150 nan 0.000 0.443 109 N N -0.784 117.914 118.700 -0.002 0.000 2.732 109 N HA 0.292 5.015 4.740 -0.028 0.000 0.230 109 N C -3.260 172.251 175.510 0.002 0.000 1.487 109 N CA -1.191 51.860 53.050 0.000 0.000 0.765 109 N CB 0.383 38.870 38.487 -0.000 0.000 1.384 109 N HN 0.017 nan 8.380 nan 0.000 0.530 110 P HA 0.312 nan 4.420 nan 0.000 0.272 110 P C -0.487 176.818 177.300 0.008 0.000 1.230 110 P CA -0.477 62.627 63.100 0.007 0.000 0.788 110 P CB 0.574 32.280 31.700 0.010 0.000 0.949 111 A N 1.643 124.468 122.820 0.009 0.000 2.498 111 A HA 0.428 4.731 4.320 -0.028 0.000 0.239 111 A C 0.597 178.187 177.584 0.009 0.000 1.068 111 A CA 0.028 52.071 52.037 0.009 0.000 0.766 111 A CB -0.647 18.358 19.000 0.010 0.000 1.003 111 A HN 0.655 nan 8.150 nan 0.000 0.497 112 A N 1.517 124.341 122.820 0.007 0.000 2.540 112 A HA 0.469 4.772 4.320 -0.028 0.000 0.239 112 A C 1.636 179.225 177.584 0.008 0.000 1.061 112 A CA 0.827 52.868 52.037 0.006 0.000 0.758 112 A CB -0.712 18.289 19.000 0.002 0.000 0.991 112 A HN 2.793 nan 8.150 nan 0.000 0.502 113 G N 1.712 110.518 108.800 0.010 0.000 2.143 113 G HA2 -0.197 3.747 3.960 -0.028 0.000 0.249 113 G HA3 -0.197 3.747 3.960 -0.028 0.000 0.249 113 G C 0.378 175.291 174.900 0.021 0.000 0.981 113 G CA 0.336 45.444 45.100 0.014 0.000 0.665 113 G HN 1.226 nan 8.290 nan 0.000 0.528 114 S N -0.363 115.350 115.700 0.022 0.000 2.528 114 S HA 0.502 4.956 4.470 -0.028 0.000 0.277 114 S C 0.451 175.073 174.600 0.037 0.000 1.297 114 S CA -0.263 57.954 58.200 0.028 0.000 1.052 114 S CB 2.122 65.337 63.200 0.024 0.000 0.917 114 S HN 0.621 nan 8.310 nan 0.000 0.492 115 V N 5.457 125.399 119.914 0.047 0.000 2.370 115 V HA 0.474 4.577 4.120 -0.028 0.000 0.283 115 V C -0.175 175.962 176.094 0.073 0.000 1.023 115 V CA -0.429 61.908 62.300 0.062 0.000 0.857 115 V CB 0.878 32.744 31.823 0.071 0.000 0.985 115 V HN 0.749 nan 8.190 nan 0.000 0.443 116 I N 5.708 126.324 120.570 0.076 0.000 2.498 116 I HA 0.457 4.610 4.170 -0.028 0.000 0.290 116 I C -1.073 175.110 176.117 0.111 0.000 1.032 116 I CA -0.779 60.569 61.300 0.081 0.000 1.073 116 I CB 2.134 40.160 38.000 0.044 0.000 1.251 116 I HN 0.396 nan 8.210 nan 0.000 0.426 117 L N 7.572 128.896 121.223 0.169 0.000 2.325 117 L HA 0.567 4.891 4.340 -0.028 0.000 0.281 117 L C -0.774 176.201 176.870 0.175 0.000 1.004 117 L CA -0.209 54.770 54.840 0.233 0.000 0.823 117 L CB 1.256 43.533 42.059 0.364 0.000 1.236 117 L HN 0.423 nan 8.230 nan 0.000 0.415 118 L N 2.544 123.816 121.223 0.082 0.000 2.439 118 L HA 0.408 4.731 4.340 -0.028 0.000 0.261 118 L C 0.528 177.406 176.870 0.014 0.000 1.153 118 L CA -0.666 54.154 54.840 -0.033 0.000 0.808 118 L CB 0.588 42.630 42.059 -0.029 0.000 1.126 118 L HN 0.602 nan 8.230 nan 0.000 0.460 119 E N 1.535 121.655 120.200 -0.133 0.000 2.391 119 E HA -0.028 4.306 4.350 -0.028 0.000 0.255 119 E C -0.121 176.432 176.600 -0.078 0.000 1.187 119 E CA -0.291 56.092 56.400 -0.028 0.000 0.941 119 E CB 0.410 30.074 29.700 -0.060 0.000 1.010 119 E HN 0.418 nan 8.360 nan 0.000 0.458 120 N N 2.304 120.816 118.700 -0.313 0.000 2.359 120 N HA -0.097 4.627 4.740 -0.028 0.000 0.261 120 N C 0.773 176.134 175.510 -0.247 0.000 1.267 120 N CA 0.432 53.239 53.050 -0.404 0.000 0.864 120 N CB 0.263 38.173 38.487 -0.961 0.000 1.063 120 N HN 0.560 nan 8.380 nan 0.000 0.474 121 L N 3.797 125.024 121.223 0.006 0.000 2.083 121 L HA -0.112 4.211 4.340 -0.028 0.000 0.209 121 L C 1.958 178.937 176.870 0.180 0.000 1.083 121 L CA 1.129 56.073 54.840 0.173 0.000 0.752 121 L CB -0.135 42.048 42.059 0.206 0.000 0.899 121 L HN 0.514 nan 8.230 nan 0.000 0.433 122 R N -0.826 119.728 120.500 0.090 0.000 2.323 122 R HA -0.041 4.283 4.340 -0.028 0.000 0.198 122 R C 1.489 177.937 176.300 0.247 0.000 0.988 122 R CA 0.175 56.331 56.100 0.093 0.000 1.041 122 R CB -0.071 30.249 30.300 0.034 0.000 0.926 122 R HN 0.197 nan 8.270 nan 0.000 0.476 123 F N -0.062 119.941 119.950 0.089 0.000 2.604 123 F HA 0.004 4.528 4.527 -0.004 0.000 0.298 123 F C 0.434 176.135 175.800 -0.165 0.000 1.131 123 F CA 0.338 58.330 58.000 -0.012 0.000 1.457 123 F CB -0.528 38.472 39.000 -0.001 0.000 1.095 123 F HN 0.009 nan 8.300 nan 0.000 0.574 124 H N -1.961 117.182 119.070 0.122 0.000 2.505 124 H HA 0.274 4.817 4.556 -0.022 0.000 0.338 124 H C 0.884 176.082 175.328 -0.217 0.000 1.057 124 H CA -0.374 55.640 56.048 -0.056 0.000 1.202 124 H CB 2.399 32.098 29.762 -0.105 0.000 1.466 124 H HN -0.205 nan 8.280 nan 0.000 0.499 125 V N 3.079 122.936 119.914 -0.096 0.000 2.720 125 V HA -0.203 3.900 4.120 -0.028 0.000 0.256 125 V C 1.206 177.147 176.094 -0.256 0.000 1.082 125 V CA 1.929 64.141 62.300 -0.147 0.000 1.101 125 V CB -0.163 31.598 31.823 -0.103 0.000 0.693 125 V HN 0.760 nan 8.190 nan 0.000 0.479 126 E N 0.130 120.094 120.200 -0.394 0.000 2.204 126 E HA -0.229 4.105 4.350 -0.028 0.000 0.195 126 E C 1.964 178.167 176.600 -0.661 0.000 0.990 126 E CA 1.342 57.400 56.400 -0.569 0.000 0.821 126 E CB -0.181 29.094 29.700 -0.709 0.000 0.750 126 E HN 0.798 nan 8.360 nan 0.000 0.477 127 E N 1.347 121.118 120.200 -0.714 0.000 2.015 127 E HA -0.178 4.155 4.350 -0.028 0.000 0.191 127 E C 1.490 177.899 176.600 -0.318 0.000 0.991 127 E CA 1.576 57.761 56.400 -0.357 0.000 0.802 127 E CB -0.055 29.548 29.700 -0.161 0.000 0.759 127 E HN 0.314 nan 8.360 nan 0.000 0.447 128 E N -1.042 118.878 120.200 -0.466 0.000 2.285 128 E HA 0.046 4.379 4.350 -0.028 0.000 0.194 128 E C 1.077 177.464 176.600 -0.356 0.000 0.997 128 E CA 0.497 56.475 56.400 -0.702 0.000 0.845 128 E CB 0.037 29.343 29.700 -0.657 0.000 0.782 128 E HN 0.507 nan 8.360 nan 0.000 0.491 129 G N 1.976 110.626 108.800 -0.250 0.000 2.179 129 G HA2 -0.325 3.618 3.960 -0.028 0.000 0.260 129 G HA3 -0.325 3.618 3.960 -0.028 0.000 0.260 129 G C 0.146 174.971 174.900 -0.126 0.000 0.977 129 G CA 0.932 45.937 45.100 -0.157 0.000 0.641 129 G HN 0.386 nan 8.290 nan 0.000 0.533 130 K N -2.221 118.093 120.400 -0.143 0.000 2.658 130 K HA 0.797 5.100 4.320 -0.028 0.000 0.293 130 K C 0.107 176.640 176.600 -0.112 0.000 1.026 130 K CA -0.403 55.821 56.287 -0.105 0.000 0.871 130 K CB 1.109 33.558 32.500 -0.084 0.000 1.524 130 K HN 1.562 nan 8.250 nan 0.000 0.400 131 G N 0.247 108.998 108.800 -0.082 0.000 2.392 131 G HA2 0.377 4.320 3.960 -0.028 0.000 0.260 131 G HA3 0.377 4.320 3.960 -0.028 0.000 0.260 131 G C -1.844 173.026 174.900 -0.050 0.000 1.226 131 G CA -0.971 44.085 45.100 -0.073 0.000 0.913 131 G HN 0.473 nan 8.290 nan 0.000 0.483 132 K N 0.754 121.129 120.400 -0.041 0.000 2.464 132 K HA 0.466 4.770 4.320 -0.028 0.000 0.253 132 K C -1.208 175.374 176.600 -0.030 0.000 0.933 132 K CA -0.854 55.415 56.287 -0.030 0.000 0.801 132 K CB 2.463 34.951 32.500 -0.020 0.000 1.271 132 K HN 0.757 nan 8.250 nan 0.000 0.430 133 D N 0.562 120.945 120.400 -0.027 0.000 2.398 133 D HA 0.089 4.712 4.640 -0.028 0.000 0.247 133 D C 0.634 176.919 176.300 -0.025 0.000 1.227 133 D CA -0.476 53.507 54.000 -0.028 0.000 0.980 133 D CB 0.774 41.559 40.800 -0.025 0.000 1.106 133 D HN 0.474 nan 8.370 nan 0.000 0.493 134 A N -0.009 122.794 122.820 -0.029 0.000 2.239 134 A HA 0.004 4.307 4.320 -0.028 0.000 0.209 134 A C 1.680 179.252 177.584 -0.020 0.000 1.171 134 A CA 0.517 52.537 52.037 -0.028 0.000 0.768 134 A CB -0.506 18.473 19.000 -0.036 0.000 0.790 134 A HN 0.424 nan 8.150 nan 0.000 0.478 135 S N -1.556 114.134 115.700 -0.017 0.000 2.556 135 S HA 0.383 4.836 4.470 -0.028 0.000 0.216 135 S C 1.369 175.963 174.600 -0.009 0.000 0.970 135 S CA 0.605 58.797 58.200 -0.012 0.000 0.912 135 S CB 0.266 63.458 63.200 -0.012 0.000 0.790 135 S HN 1.474 nan 8.310 nan 0.000 0.504 136 G N 2.008 110.803 108.800 -0.010 0.000 2.175 136 G HA2 -0.239 3.705 3.960 -0.028 0.000 0.244 136 G HA3 -0.239 3.705 3.960 -0.028 0.000 0.244 136 G C -0.272 174.622 174.900 -0.009 0.000 0.982 136 G CA -0.388 44.709 45.100 -0.006 0.000 0.641 136 G HN 0.551 nan 8.290 nan 0.000 0.527 137 N N 0.789 119.482 118.700 -0.012 0.000 2.529 137 N HA 0.446 5.169 4.740 -0.028 0.000 0.278 137 N C 0.245 175.744 175.510 -0.018 0.000 1.146 137 N CA -0.367 52.674 53.050 -0.014 0.000 0.980 137 N CB 0.730 39.209 38.487 -0.014 0.000 1.124 137 N HN 0.212 nan 8.380 nan 0.000 0.458 138 K N 1.199 121.588 120.400 -0.018 0.000 2.448 138 K HA 0.163 4.466 4.320 -0.028 0.000 0.278 138 K C -0.286 176.299 176.600 -0.026 0.000 1.009 138 K CA -0.088 56.185 56.287 -0.023 0.000 0.995 138 K CB 0.380 32.868 32.500 -0.021 0.000 0.917 138 K HN 0.369 nan 8.250 nan 0.000 0.481 139 V N -0.664 119.230 119.914 -0.032 0.000 3.078 139 V HA 0.560 4.664 4.120 -0.028 0.000 0.311 139 V C -1.132 174.936 176.094 -0.043 0.000 1.138 139 V CA -1.230 61.050 62.300 -0.034 0.000 1.007 139 V CB 2.220 34.022 31.823 -0.035 0.000 1.045 139 V HN 0.470 nan 8.190 nan 0.000 0.432 140 K N 1.707 122.083 120.400 -0.040 0.000 2.207 140 K HA 0.833 5.136 4.320 -0.028 0.000 0.255 140 K C 0.024 176.594 176.600 -0.049 0.000 0.941 140 K CA -0.116 56.144 56.287 -0.045 0.000 0.825 140 K CB 2.031 34.511 32.500 -0.035 0.000 1.119 140 K HN 1.217 nan 8.250 nan 0.000 0.430 141 A N 2.639 125.421 122.820 -0.062 0.000 2.332 141 A HA 0.235 4.538 4.320 -0.028 0.000 0.258 141 A C -0.271 177.286 177.584 -0.044 0.000 1.087 141 A CA -0.174 51.824 52.037 -0.065 0.000 0.802 141 A CB 0.186 19.129 19.000 -0.095 0.000 1.042 141 A HN 0.684 nan 8.150 nan 0.000 0.489 142 E N 1.583 121.763 120.200 -0.033 0.000 2.231 142 E HA 0.271 4.604 4.350 -0.028 0.000 0.277 142 E C -1.892 174.700 176.600 -0.014 0.000 0.999 142 E CA -1.727 54.662 56.400 -0.020 0.000 0.827 142 E CB 1.171 30.864 29.700 -0.012 0.000 1.101 142 E HN 0.369 nan 8.360 nan 0.000 0.393 143 P HA -0.227 nan 4.420 nan 0.000 0.215 143 P C 0.981 178.284 177.300 0.004 0.000 1.153 143 P CA 1.414 64.511 63.100 -0.005 0.000 0.853 143 P CB 0.197 31.894 31.700 -0.005 0.000 0.788 144 A N -0.058 122.765 122.820 0.005 0.000 1.902 144 A HA -0.217 4.086 4.320 -0.028 0.000 0.217 144 A C 2.080 179.678 177.584 0.023 0.000 1.181 144 A CA 1.723 53.767 52.037 0.012 0.000 0.623 144 A CB -0.979 18.027 19.000 0.010 0.000 0.818 144 A HN 0.164 nan 8.150 nan 0.000 0.443 145 K N -0.493 119.921 120.400 0.023 0.000 2.097 145 K HA -0.006 4.297 4.320 -0.028 0.000 0.205 145 K C 1.748 178.386 176.600 0.063 0.000 1.050 145 K CA 1.374 57.685 56.287 0.041 0.000 0.938 145 K CB -0.343 32.174 32.500 0.028 0.000 0.718 145 K HN 0.530 nan 8.250 nan 0.000 0.442 146 I N 1.487 122.077 120.570 0.033 0.000 2.226 146 I HA -0.250 3.904 4.170 -0.028 0.000 0.245 146 I C 2.310 178.485 176.117 0.097 0.000 1.100 146 I CA 1.184 62.514 61.300 0.051 0.000 1.374 146 I CB -0.211 37.793 38.000 0.006 0.000 1.057 146 I HN 0.141 nan 8.210 nan 0.000 0.413 147 E N 1.034 121.266 120.200 0.054 0.000 2.077 147 E HA -0.213 4.120 4.350 -0.028 0.000 0.193 147 E C 2.382 179.008 176.600 0.044 0.000 0.989 147 E CA 1.523 57.946 56.400 0.039 0.000 0.800 147 E CB -0.287 29.423 29.700 0.017 0.000 0.746 147 E HN 0.526 nan 8.360 nan 0.000 0.452 148 A N 0.898 123.751 122.820 0.055 0.000 1.933 148 A HA -0.168 4.135 4.320 -0.028 0.000 0.218 148 A C 2.035 179.651 177.584 0.054 0.000 1.175 148 A CA 1.096 53.160 52.037 0.044 0.000 0.628 148 A CB -0.738 18.291 19.000 0.048 0.000 0.814 148 A HN 0.264 nan 8.150 nan 0.000 0.444 149 F N 0.574 120.495 119.950 -0.048 0.000 2.075 149 F HA -0.152 4.358 4.527 -0.028 0.000 0.297 149 F C 2.388 178.144 175.800 -0.074 0.000 1.113 149 F CA 1.973 59.927 58.000 -0.077 0.000 1.218 149 F CB -0.253 38.702 39.000 -0.074 0.000 0.984 149 F HN 0.105 nan 8.300 nan 0.000 0.472 150 R N 0.137 120.665 120.500 0.046 0.000 2.081 150 R HA -0.137 4.187 4.340 -0.028 0.000 0.235 150 R C 2.472 178.699 176.300 -0.121 0.000 1.131 150 R CA 1.332 57.396 56.100 -0.059 0.000 0.960 150 R CB -0.885 29.420 30.300 0.010 0.000 0.856 150 R HN 0.406 nan 8.270 nan 0.000 0.436 151 A N 0.021 122.793 122.820 -0.079 0.000 1.902 151 A HA -0.204 4.099 4.320 -0.028 0.000 0.217 151 A C 2.180 179.697 177.584 -0.111 0.000 1.181 151 A CA 1.935 53.925 52.037 -0.078 0.000 0.623 151 A CB -0.668 18.304 19.000 -0.048 0.000 0.818 151 A HN 0.317 nan 8.150 nan 0.000 0.443 152 S N -0.531 115.078 115.700 -0.151 0.000 2.355 152 S HA -0.073 4.381 4.470 -0.028 0.000 0.222 152 S C 1.930 176.405 174.600 -0.209 0.000 1.031 152 S CA 1.344 59.439 58.200 -0.174 0.000 0.993 152 S CB -0.484 62.594 63.200 -0.204 0.000 0.859 152 S HN 0.493 nan 8.310 nan 0.000 0.453 153 L N 1.049 122.088 121.223 -0.307 0.000 2.079 153 L HA -0.083 4.240 4.340 -0.028 0.000 0.210 153 L C 2.638 179.421 176.870 -0.145 0.000 1.081 153 L CA 1.283 55.967 54.840 -0.259 0.000 0.752 153 L CB -0.629 41.242 42.059 -0.313 0.000 0.896 153 L HN 0.289 nan 8.230 nan 0.000 0.433 154 S N -0.639 114.979 115.700 -0.136 0.000 2.419 154 S HA -0.113 4.340 4.470 -0.028 0.000 0.233 154 S C 1.910 176.471 174.600 -0.065 0.000 1.016 154 S CA 0.905 59.047 58.200 -0.096 0.000 0.974 154 S CB -0.095 63.046 63.200 -0.100 0.000 0.786 154 S HN 0.257 nan 8.310 nan 0.000 0.492 155 K N 1.513 121.870 120.400 -0.071 0.000 2.288 155 K HA 0.148 4.451 4.320 -0.028 0.000 0.201 155 K C 1.621 178.196 176.600 -0.040 0.000 1.048 155 K CA 0.561 56.817 56.287 -0.052 0.000 0.956 155 K CB -0.496 31.970 32.500 -0.057 0.000 0.746 155 K HN 0.423 nan 8.250 nan 0.000 0.461 156 L N -0.668 120.527 121.223 -0.046 0.000 2.376 156 L HA 0.034 4.358 4.340 -0.028 0.000 0.219 156 L C 1.241 178.105 176.870 -0.010 0.000 1.133 156 L CA 0.343 55.163 54.840 -0.033 0.000 0.816 156 L CB -0.313 41.719 42.059 -0.045 0.000 0.933 156 L HN 0.021 nan 8.230 nan 0.000 0.449 157 G N -1.563 107.237 108.800 -0.000 0.000 2.642 157 G HA2 0.304 4.247 3.960 -0.028 0.000 0.293 157 G HA3 0.304 4.247 3.960 -0.028 0.000 0.293 157 G C -0.524 174.385 174.900 0.014 0.000 1.341 157 G CA -0.377 44.733 45.100 0.016 0.000 0.916 157 G HN -0.184 nan 8.290 nan 0.000 0.474 158 D N -1.085 119.326 120.400 0.019 0.000 2.183 158 D HA 0.013 4.636 4.640 -0.028 0.000 0.205 158 D C 1.404 177.721 176.300 0.029 0.000 0.962 158 D CA 1.464 55.474 54.000 0.018 0.000 0.849 158 D CB 0.599 41.408 40.800 0.015 0.000 0.978 158 D HN 0.412 nan 8.370 nan 0.000 0.488 159 V N -2.358 117.583 119.914 0.045 0.000 3.040 159 V HA 0.596 4.699 4.120 -0.028 0.000 0.312 159 V C -1.357 174.806 176.094 0.115 0.000 1.115 159 V CA -1.173 61.168 62.300 0.067 0.000 0.998 159 V CB 2.373 34.225 31.823 0.049 0.000 1.042 159 V HN 0.001 nan 8.190 nan 0.000 0.433 160 Y N 1.692 121.979 120.300 -0.020 0.000 2.393 160 Y HA 0.837 5.370 4.550 -0.029 0.000 0.341 160 Y C -0.933 174.948 175.900 -0.032 0.000 0.988 160 Y CA -0.871 57.214 58.100 -0.027 0.000 1.078 160 Y CB 2.108 40.551 38.460 -0.029 0.000 1.203 160 Y HN 0.690 nan 8.280 nan 0.000 0.453 161 V N 6.165 125.779 119.914 -0.499 0.000 2.588 161 V HA 0.337 4.441 4.120 -0.028 0.000 0.304 161 V C -0.934 174.687 176.094 -0.787 0.000 1.042 161 V CA -1.073 60.926 62.300 -0.502 0.000 0.877 161 V CB 1.819 33.480 31.823 -0.270 0.000 0.996 161 V HN 0.793 nan 8.190 nan 0.000 0.425 162 N N 2.720 121.074 118.700 -0.577 0.000 2.469 162 N HA 0.284 5.007 4.740 -0.028 0.000 0.253 162 N C -0.330 175.071 175.510 -0.181 0.000 0.970 162 N CA -0.161 52.661 53.050 -0.380 0.000 0.940 162 N CB 1.716 40.096 38.487 -0.179 0.000 1.128 162 N HN 0.674 nan 8.380 nan 0.000 0.503 163 D N 1.869 122.181 120.400 -0.147 0.000 2.368 163 D HA 0.232 4.856 4.640 -0.028 0.000 0.218 163 D C 0.052 176.365 176.300 0.021 0.000 1.112 163 D CA -0.018 53.951 54.000 -0.052 0.000 0.834 163 D CB 0.275 41.044 40.800 -0.051 0.000 0.953 163 D HN 0.550 nan 8.370 nan 0.000 0.505 164 A N 0.568 123.391 122.820 0.006 0.000 3.091 164 A HA 0.136 4.440 4.320 -0.028 0.000 0.264 164 A C 0.972 178.617 177.584 0.102 0.000 1.673 164 A CA -0.485 51.575 52.037 0.039 0.000 1.362 164 A CB -1.166 17.835 19.000 0.003 0.000 1.137 164 A HN 0.269 nan 8.150 nan 0.000 0.617 165 F N 1.671 121.648 119.950 0.045 0.000 2.126 165 F HA -0.076 4.434 4.527 -0.027 0.000 0.299 165 F C 2.000 177.853 175.800 0.088 0.000 1.096 165 F CA 2.128 60.169 58.000 0.068 0.000 1.255 165 F CB -0.351 38.706 39.000 0.095 0.000 0.997 165 F HN 0.414 nan 8.300 nan 0.000 0.479 166 G N -1.392 107.421 108.800 0.022 0.000 2.470 166 G HA2 -0.198 3.746 3.960 -0.028 0.000 0.220 166 G HA3 -0.198 3.746 3.960 -0.028 0.000 0.220 166 G C 1.305 176.222 174.900 0.028 0.000 1.121 166 G CA 1.355 46.440 45.100 -0.025 0.000 0.766 166 G HN 0.422 nan 8.290 nan 0.000 0.553 167 T N 0.453 115.024 114.554 0.029 0.000 3.092 167 T HA 0.453 4.787 4.350 -0.028 0.000 0.258 167 T C 2.274 176.918 174.700 -0.093 0.000 1.031 167 T CA 0.379 62.479 62.100 -0.000 0.000 0.925 167 T CB 0.683 69.586 68.868 0.058 0.000 1.036 167 T HN 0.294 nan 8.240 nan 0.000 0.544 168 A N 2.266 125.040 122.820 -0.078 0.000 2.125 168 A HA -0.145 4.159 4.320 -0.028 0.000 0.219 168 A C 2.010 179.559 177.584 -0.058 0.000 1.156 168 A CA 1.132 53.115 52.037 -0.091 0.000 0.671 168 A CB -0.640 18.281 19.000 -0.132 0.000 0.794 168 A HN 0.738 nan 8.150 nan 0.000 0.459 169 H N -1.013 117.911 119.070 -0.242 0.000 2.548 169 H HA 0.148 4.687 4.556 -0.028 0.000 0.268 169 H C -0.147 175.051 175.328 -0.218 0.000 0.975 169 H CA 0.200 56.127 56.048 -0.201 0.000 1.195 169 H CB -0.229 29.419 29.762 -0.190 0.000 1.397 169 H HN 0.172 nan 8.280 nan 0.000 0.572 170 R N 1.351 121.513 120.500 -0.563 0.000 2.229 170 R HA 0.463 4.786 4.340 -0.028 0.000 0.328 170 R C -0.153 175.838 176.300 -0.515 0.000 1.009 170 R CA -0.146 55.500 56.100 -0.756 0.000 0.864 170 R CB 1.110 30.626 30.300 -1.306 0.000 1.085 170 R HN 0.281 nan 8.270 nan 0.000 0.453 171 A N 4.703 127.337 122.820 -0.309 0.000 3.135 171 A HA 0.159 4.462 4.320 -0.028 0.000 0.253 171 A C -0.147 177.473 177.584 0.060 0.000 1.638 171 A CA -0.305 51.674 52.037 -0.096 0.000 1.295 171 A CB -0.703 18.274 19.000 -0.039 0.000 1.106 171 A HN 0.712 nan 8.150 nan 0.000 0.648 172 H N -0.682 118.348 119.070 -0.066 0.000 2.508 172 H HA 0.220 4.759 4.556 -0.027 0.000 0.358 172 H C 1.126 176.455 175.328 0.002 0.000 1.212 172 H CA -0.557 55.461 56.048 -0.049 0.000 1.356 172 H CB 1.211 30.926 29.762 -0.078 0.000 1.525 172 H HN 0.410 nan 8.280 nan 0.000 0.578 173 S N 0.612 116.413 115.700 0.168 0.000 2.370 173 S HA -0.222 4.231 4.470 -0.028 0.000 0.226 173 S C 2.300 176.983 174.600 0.139 0.000 1.033 173 S CA 1.562 59.857 58.200 0.157 0.000 1.011 173 S CB -0.294 63.068 63.200 0.271 0.000 0.852 173 S HN 0.769 nan 8.310 nan 0.000 0.457 174 S N 1.084 116.896 115.700 0.186 0.000 2.423 174 S HA 0.018 4.471 4.470 -0.028 0.000 0.231 174 S C 1.726 176.418 174.600 0.152 0.000 1.014 174 S CA 0.813 59.101 58.200 0.147 0.000 0.965 174 S CB -0.290 63.012 63.200 0.170 0.000 0.785 174 S HN 0.292 nan 8.310 nan 0.000 0.495 175 M N 1.231 120.907 119.600 0.127 0.000 2.466 175 M HA 0.236 4.699 4.480 -0.028 0.000 0.265 175 M C 2.014 178.359 176.300 0.075 0.000 1.122 175 M CA 1.033 56.402 55.300 0.116 0.000 1.157 175 M CB -0.342 32.278 32.600 0.032 0.000 1.352 175 M HN 0.502 nan 8.290 nan 0.000 0.464 176 V N -4.529 115.397 119.914 0.020 0.000 3.451 176 V HA 0.512 4.616 4.120 -0.028 0.000 0.288 176 V C 1.261 177.321 176.094 -0.057 0.000 1.502 176 V CA 0.626 62.916 62.300 -0.017 0.000 1.026 176 V CB -0.188 31.631 31.823 -0.007 0.000 0.840 176 V HN 0.291 nan 8.190 nan 0.000 0.437 177 G N 0.477 109.240 108.800 -0.061 0.000 3.277 177 G HA2 0.343 4.287 3.960 -0.028 0.000 0.243 177 G HA3 0.343 4.287 3.960 -0.028 0.000 0.243 177 G C 0.286 175.112 174.900 -0.123 0.000 1.107 177 G CA 0.185 45.248 45.100 -0.061 0.000 0.771 177 G HN 0.331 nan 8.290 nan 0.000 0.544 178 V N 1.334 121.098 119.914 -0.250 0.000 2.572 178 V HA 0.086 4.190 4.120 -0.028 0.000 0.291 178 V C 0.263 176.199 176.094 -0.263 0.000 1.039 178 V CA 0.014 62.110 62.300 -0.340 0.000 1.055 178 V CB 0.891 32.287 31.823 -0.711 0.000 0.969 178 V HN 0.395 nan 8.190 nan 0.000 0.482 179 N N 4.577 123.171 118.700 -0.177 0.000 2.546 179 N HA 0.377 5.101 4.740 -0.028 0.000 0.286 179 N C -0.738 174.714 175.510 -0.096 0.000 1.259 179 N CA -0.270 52.710 53.050 -0.116 0.000 0.939 179 N CB 0.271 38.711 38.487 -0.080 0.000 1.243 179 N HN 0.519 nan 8.380 nan 0.000 0.511 180 L N 1.011 122.166 121.223 -0.114 0.000 2.322 180 L HA 0.409 4.733 4.340 -0.028 0.000 0.279 180 L C -1.047 175.799 176.870 -0.041 0.000 1.036 180 L CA -1.885 52.920 54.840 -0.058 0.000 0.807 180 L CB 1.663 43.706 42.059 -0.028 0.000 1.226 180 L HN 0.012 nan 8.230 nan 0.000 0.433 181 P HA -0.129 nan 4.420 nan 0.000 0.217 181 P C -0.124 177.181 177.300 0.007 0.000 1.151 181 P CA 1.097 64.192 63.100 -0.009 0.000 0.828 181 P CB 0.391 32.088 31.700 -0.005 0.000 0.788 182 Q N 0.574 120.388 119.800 0.023 0.000 2.360 182 Q HA 0.351 4.674 4.340 -0.028 0.000 0.254 182 Q C -0.444 175.607 176.000 0.085 0.000 0.975 182 Q CA -0.121 55.706 55.803 0.040 0.000 0.912 182 Q CB 1.247 30.006 28.738 0.035 0.000 1.212 182 Q HN 0.119 nan 8.270 nan 0.000 0.452 183 K N 1.693 122.151 120.400 0.095 0.000 2.559 183 K HA 0.581 4.885 4.320 -0.028 0.000 0.249 183 K C -1.280 175.387 176.600 0.112 0.000 0.958 183 K CA -0.348 56.058 56.287 0.198 0.000 0.901 183 K CB 1.781 34.392 32.500 0.184 0.000 1.124 183 K HN 0.538 nan 8.250 nan 0.000 0.437 184 A N 1.895 124.742 122.820 0.045 0.000 2.330 184 A HA 0.713 5.017 4.320 -0.028 0.000 0.327 184 A C 0.136 177.655 177.584 -0.109 0.000 1.155 184 A CA -0.692 51.316 52.037 -0.048 0.000 0.803 184 A CB 1.149 20.096 19.000 -0.087 0.000 1.208 184 A HN 0.717 nan 8.150 nan 0.000 0.477 185 G N 1.064 109.804 108.800 -0.101 0.000 2.406 185 G HA2 0.476 4.420 3.960 -0.028 0.000 0.251 185 G HA3 0.476 4.420 3.960 -0.028 0.000 0.251 185 G C 0.519 175.288 174.900 -0.219 0.000 1.271 185 G CA 0.366 45.394 45.100 -0.119 0.000 0.859 185 G HN 1.096 nan 8.290 nan 0.000 0.540 186 G N 0.266 108.937 108.800 -0.215 0.000 2.621 186 G HA2 0.381 4.325 3.960 -0.028 0.000 0.271 186 G HA3 0.381 4.325 3.960 -0.028 0.000 0.271 186 G C 0.625 175.355 174.900 -0.283 0.000 1.236 186 G CA -0.570 44.343 45.100 -0.311 0.000 0.958 186 G HN 0.394 nan 8.290 nan 0.000 0.512 187 F N -0.532 119.361 119.950 -0.095 0.000 2.171 187 F HA -0.035 4.476 4.527 -0.028 0.000 0.300 187 F C 2.467 178.249 175.800 -0.030 0.000 1.090 187 F CA 0.755 58.707 58.000 -0.080 0.000 1.293 187 F CB -0.564 38.383 39.000 -0.087 0.000 1.013 187 F HN 0.271 nan 8.300 nan 0.000 0.486 188 L N -0.379 120.937 121.223 0.154 0.000 2.046 188 L HA -0.185 4.139 4.340 -0.028 0.000 0.208 188 L C 2.368 179.282 176.870 0.073 0.000 1.077 188 L CA 1.627 56.538 54.840 0.118 0.000 0.747 188 L CB -0.812 41.324 42.059 0.128 0.000 0.896 188 L HN 0.186 nan 8.230 nan 0.000 0.432 189 M N -0.315 119.331 119.600 0.076 0.000 2.080 189 M HA -0.245 4.218 4.480 -0.028 0.000 0.260 189 M C 2.312 178.630 176.300 0.030 0.000 1.068 189 M CA 2.001 57.361 55.300 0.099 0.000 1.109 189 M CB -0.432 32.220 32.600 0.086 0.000 1.342 189 M HN 0.243 nan 8.290 nan 0.000 0.405 190 K N -0.271 120.134 120.400 0.008 0.000 2.026 190 K HA -0.235 4.068 4.320 -0.028 0.000 0.208 190 K C 2.236 178.824 176.600 -0.020 0.000 1.048 190 K CA 1.715 58.000 56.287 -0.004 0.000 0.929 190 K CB -0.287 32.220 32.500 0.010 0.000 0.713 190 K HN 0.366 nan 8.250 nan 0.000 0.439 191 K N 0.491 120.895 120.400 0.006 0.000 2.057 191 K HA -0.173 4.131 4.320 -0.028 0.000 0.207 191 K C 1.803 178.347 176.600 -0.094 0.000 1.049 191 K CA 1.512 57.794 56.287 -0.009 0.000 0.931 191 K CB 0.063 32.611 32.500 0.081 0.000 0.714 191 K HN 0.196 nan 8.250 nan 0.000 0.440 192 E N 0.870 120.978 120.200 -0.153 0.000 2.051 192 E HA -0.176 4.158 4.350 -0.028 0.000 0.192 192 E C 2.206 178.712 176.600 -0.157 0.000 0.991 192 E CA 1.047 57.251 56.400 -0.327 0.000 0.799 192 E CB -0.203 28.892 29.700 -1.008 0.000 0.748 192 E HN 0.361 nan 8.360 nan 0.000 0.449 193 L N 1.344 122.511 121.223 -0.094 0.000 2.131 193 L HA -0.183 4.140 4.340 -0.028 0.000 0.210 193 L C 2.170 179.045 176.870 0.008 0.000 1.092 193 L CA 0.743 55.613 54.840 0.050 0.000 0.759 193 L CB -0.534 41.566 42.059 0.069 0.000 0.903 193 L HN 0.069 nan 8.230 nan 0.000 0.435 194 N N -0.293 118.353 118.700 -0.090 0.000 2.084 194 N HA -0.200 4.524 4.740 -0.028 0.000 0.190 194 N C 1.850 177.208 175.510 -0.255 0.000 1.030 194 N CA 1.520 54.463 53.050 -0.177 0.000 0.849 194 N CB -0.457 37.871 38.487 -0.265 0.000 1.012 194 N HN 0.312 nan 8.380 nan 0.000 0.423 195 Y N -0.098 120.008 120.300 -0.324 0.000 2.181 195 Y HA -0.130 4.403 4.550 -0.028 0.000 0.288 195 Y C 2.055 177.730 175.900 -0.374 0.000 1.146 195 Y CA 1.036 58.873 58.100 -0.437 0.000 1.164 195 Y CB -0.345 37.641 38.460 -0.790 0.000 0.982 195 Y HN -0.033 nan 8.280 nan 0.000 0.515 196 F N -0.895 119.050 119.950 -0.009 0.000 2.171 196 F HA -0.212 4.298 4.527 -0.028 0.000 0.300 196 F C 2.413 178.215 175.800 0.003 0.000 1.090 196 F CA 1.067 59.080 58.000 0.023 0.000 1.293 196 F CB -0.991 38.045 39.000 0.060 0.000 1.013 196 F HN -0.000 nan 8.300 nan 0.000 0.486 197 A N -0.206 122.685 122.820 0.118 0.000 1.873 197 A HA -0.198 4.106 4.320 -0.028 0.000 0.215 197 A C 2.349 179.926 177.584 -0.010 0.000 1.186 197 A CA 1.625 53.692 52.037 0.050 0.000 0.616 197 A CB -0.662 18.346 19.000 0.014 0.000 0.823 197 A HN 0.249 nan 8.150 nan 0.000 0.442 198 K N -0.087 120.269 120.400 -0.074 0.000 2.057 198 K HA -0.124 4.180 4.320 -0.028 0.000 0.207 198 K C 2.180 178.700 176.600 -0.133 0.000 1.049 198 K CA 1.369 57.586 56.287 -0.116 0.000 0.931 198 K CB -0.367 32.029 32.500 -0.174 0.000 0.714 198 K HN 0.357 nan 8.250 nan 0.000 0.440 199 A N 1.299 124.036 122.820 -0.137 0.000 1.902 199 A HA -0.119 4.184 4.320 -0.028 0.000 0.217 199 A C 2.205 179.686 177.584 -0.173 0.000 1.181 199 A CA 1.281 53.156 52.037 -0.270 0.000 0.623 199 A CB -0.417 18.480 19.000 -0.171 0.000 0.818 199 A HN 0.322 nan 8.150 nan 0.000 0.443 200 L N -1.627 119.621 121.223 0.042 0.000 2.202 200 L HA -0.031 4.292 4.340 -0.028 0.000 0.205 200 L C 2.500 179.422 176.870 0.087 0.000 1.083 200 L CA 1.053 55.975 54.840 0.136 0.000 0.790 200 L CB -0.284 41.871 42.059 0.161 0.000 0.942 200 L HN 0.440 nan 8.230 nan 0.000 0.452 201 E N -1.224 119.000 120.200 0.039 0.000 2.102 201 E HA -0.044 4.290 4.350 -0.028 0.000 0.190 201 E C 1.013 177.617 176.600 0.005 0.000 0.971 201 E CA 0.608 57.023 56.400 0.025 0.000 0.821 201 E CB 0.382 30.090 29.700 0.014 0.000 0.777 201 E HN 0.047 nan 8.360 nan 0.000 0.460 202 S N 1.183 116.865 115.700 -0.029 0.000 2.474 202 S HA 0.204 4.657 4.470 -0.028 0.000 0.224 202 S C -2.667 171.880 174.600 -0.088 0.000 1.209 202 S CA -1.525 56.647 58.200 -0.045 0.000 1.212 202 S CB 0.230 63.401 63.200 -0.048 0.000 1.137 202 S HN -0.037 nan 8.310 nan 0.000 0.446 203 P HA 0.217 nan 4.420 nan 0.000 0.269 203 P C -0.295 176.927 177.300 -0.131 0.000 1.215 203 P CA -0.049 62.911 63.100 -0.233 0.000 0.780 203 P CB 0.546 32.042 31.700 -0.339 0.000 0.898 204 E N 2.262 122.379 120.200 -0.139 0.000 2.366 204 E HA 0.266 4.600 4.350 -0.028 0.000 0.266 204 E C 0.335 176.924 176.600 -0.018 0.000 1.051 204 E CA -0.008 56.354 56.400 -0.063 0.000 0.884 204 E CB 0.710 30.378 29.700 -0.054 0.000 1.006 204 E HN 0.381 nan 8.360 nan 0.000 0.417 205 R N 1.924 122.436 120.500 0.019 0.000 2.744 205 R HA 0.444 4.768 4.340 -0.028 0.000 0.279 205 R C -2.410 173.917 176.300 0.045 0.000 0.977 205 R CA -1.966 54.171 56.100 0.061 0.000 0.906 205 R CB 1.427 31.767 30.300 0.066 0.000 1.197 205 R HN 0.228 nan 8.270 nan 0.000 0.463 206 P HA 0.015 nan 4.420 nan 0.000 0.271 206 P C -1.109 176.286 177.300 0.158 0.000 1.216 206 P CA -0.089 63.061 63.100 0.085 0.000 0.776 206 P CB 0.343 32.073 31.700 0.051 0.000 0.881 207 F N 4.540 124.488 119.950 -0.003 0.000 2.385 207 F HA 0.414 4.925 4.527 -0.028 0.000 0.360 207 F C -0.991 174.805 175.800 -0.006 0.000 1.122 207 F CA -1.549 56.451 58.000 0.001 0.000 1.090 207 F CB 0.121 39.127 39.000 0.010 0.000 1.150 207 F HN 0.109 nan 8.300 nan 0.000 0.472 208 L N 6.252 127.578 121.223 0.170 0.000 2.296 208 L HA 0.731 5.055 4.340 -0.028 0.000 0.286 208 L C -0.747 176.029 176.870 -0.157 0.000 1.023 208 L CA -0.583 54.215 54.840 -0.071 0.000 0.812 208 L CB 1.256 43.306 42.059 -0.016 0.000 1.223 208 L HN 0.788 nan 8.230 nan 0.000 0.421 209 A N 6.422 129.075 122.820 -0.278 0.000 2.304 209 A HA 0.701 5.004 4.320 -0.028 0.000 0.323 209 A C -0.727 176.771 177.584 -0.143 0.000 1.195 209 A CA -0.536 51.388 52.037 -0.189 0.000 0.826 209 A CB 0.827 19.678 19.000 -0.249 0.000 1.184 209 A HN 0.706 nan 8.150 nan 0.000 0.496 210 I N 3.285 123.806 120.570 -0.080 0.000 2.354 210 I HA 0.313 4.466 4.170 -0.028 0.000 0.286 210 I C -0.885 175.256 176.117 0.041 0.000 1.007 210 I CA -0.057 61.154 61.300 -0.147 0.000 1.167 210 I CB 1.131 38.886 38.000 -0.408 0.000 1.320 210 I HN 0.456 nan 8.210 nan 0.000 0.458 211 L N 6.167 127.375 121.223 -0.024 0.000 2.333 211 L HA 0.811 5.135 4.340 -0.028 0.000 0.280 211 L C 0.264 177.149 176.870 0.024 0.000 1.004 211 L CA -0.464 54.395 54.840 0.032 0.000 0.820 211 L CB 1.849 43.904 42.059 -0.007 0.000 1.247 211 L HN 0.666 nan 8.230 nan 0.000 0.416 212 G N 0.918 109.774 108.800 0.092 0.000 2.642 212 G HA2 0.861 4.804 3.960 -0.028 0.000 0.293 212 G HA3 0.861 4.804 3.960 -0.028 0.000 0.293 212 G C -0.781 174.178 174.900 0.099 0.000 1.341 212 G CA -0.389 44.773 45.100 0.104 0.000 0.916 212 G HN 0.900 nan 8.290 nan 0.000 0.474 213 G N -1.788 107.078 108.800 0.111 0.000 2.368 213 G HA2 0.541 4.484 3.960 -0.028 0.000 0.302 213 G HA3 0.541 4.484 3.960 -0.028 0.000 0.302 213 G C 0.567 175.532 174.900 0.108 0.000 1.329 213 G CA 0.464 45.625 45.100 0.101 0.000 0.935 213 G HN 1.609 nan 8.290 nan 0.000 0.590 214 A N -0.404 122.468 122.820 0.088 0.000 1.854 214 A HA 0.383 4.687 4.320 -0.028 0.000 0.214 214 A C 1.214 178.842 177.584 0.074 0.000 1.192 214 A CA 1.967 54.052 52.037 0.079 0.000 0.611 214 A CB -0.300 18.724 19.000 0.041 0.000 0.832 214 A HN 0.750 nan 8.150 nan 0.000 0.442 215 K N -1.429 119.002 120.400 0.051 0.000 2.281 215 K HA 0.576 4.879 4.320 -0.028 0.000 0.242 215 K C 0.173 176.798 176.600 0.042 0.000 0.971 215 K CA -0.584 55.721 56.287 0.030 0.000 0.834 215 K CB 2.156 34.655 32.500 -0.002 0.000 1.181 215 K HN -0.113 nan 8.250 nan 0.000 0.435 216 V N 0.481 120.405 119.914 0.018 0.000 2.825 216 V HA -0.071 4.033 4.120 -0.028 0.000 0.246 216 V C 1.970 178.064 176.094 0.000 0.000 1.068 216 V CA 1.689 64.010 62.300 0.034 0.000 1.088 216 V CB -0.216 31.595 31.823 -0.020 0.000 0.733 216 V HN 0.955 nan 8.190 nan 0.000 0.468 217 A N 1.518 124.319 122.820 -0.032 0.000 1.972 217 A HA -0.225 4.078 4.320 -0.028 0.000 0.219 217 A C 1.857 179.432 177.584 -0.015 0.000 1.169 217 A CA 1.900 53.916 52.037 -0.036 0.000 0.635 217 A CB -0.478 18.493 19.000 -0.049 0.000 0.810 217 A HN 0.710 nan 8.150 nan 0.000 0.446 218 D N -1.446 118.952 120.400 -0.004 0.000 2.339 218 D HA 0.051 4.674 4.640 -0.028 0.000 0.217 218 D C 0.997 177.302 176.300 0.008 0.000 1.050 218 D CA 0.497 54.498 54.000 0.001 0.000 0.856 218 D CB 0.017 40.819 40.800 0.002 0.000 0.922 218 D HN 0.388 nan 8.370 nan 0.000 0.518 219 K N -0.391 120.020 120.400 0.018 0.000 2.413 219 K HA 0.196 4.500 4.320 -0.028 0.000 0.204 219 K C 1.104 177.724 176.600 0.035 0.000 1.041 219 K CA -0.316 55.988 56.287 0.030 0.000 1.082 219 K CB 0.584 33.113 32.500 0.049 0.000 0.871 219 K HN -0.117 nan 8.250 nan 0.000 0.535 220 I N 1.903 122.487 120.570 0.024 0.000 2.226 220 I HA -0.246 3.908 4.170 -0.028 0.000 0.245 220 I C 2.000 178.131 176.117 0.023 0.000 1.100 220 I CA 1.589 62.905 61.300 0.026 0.000 1.374 220 I CB -0.678 37.327 38.000 0.008 0.000 1.057 220 I HN 0.224 nan 8.210 nan 0.000 0.413 221 Q N -0.378 119.430 119.800 0.014 0.000 2.084 221 Q HA -0.212 4.111 4.340 -0.028 0.000 0.202 221 Q C 2.317 178.327 176.000 0.016 0.000 0.978 221 Q CA 1.355 57.165 55.803 0.012 0.000 0.844 221 Q CB -0.378 28.363 28.738 0.006 0.000 0.898 221 Q HN 0.392 nan 8.270 nan 0.000 0.426 222 L N 0.700 121.933 121.223 0.016 0.000 2.017 222 L HA -0.151 4.172 4.340 -0.028 0.000 0.208 222 L C 2.007 178.889 176.870 0.021 0.000 1.073 222 L CA 1.592 56.443 54.840 0.018 0.000 0.745 222 L CB -0.335 41.734 42.059 0.018 0.000 0.894 222 L HN 0.157 nan 8.230 nan 0.000 0.432 223 I N -0.222 120.366 120.570 0.029 0.000 2.226 223 I HA -0.326 3.827 4.170 -0.028 0.000 0.245 223 I C 2.180 178.311 176.117 0.022 0.000 1.100 223 I CA 1.824 63.141 61.300 0.028 0.000 1.374 223 I CB -0.511 37.529 38.000 0.067 0.000 1.057 223 I HN 0.410 nan 8.210 nan 0.000 0.413 224 N N 0.558 119.275 118.700 0.028 0.000 2.084 224 N HA -0.227 4.496 4.740 -0.028 0.000 0.190 224 N C 1.806 177.326 175.510 0.018 0.000 1.030 224 N CA 1.301 54.365 53.050 0.023 0.000 0.849 224 N CB -0.143 38.357 38.487 0.022 0.000 1.012 224 N HN 0.327 nan 8.380 nan 0.000 0.423 225 N N 0.148 118.859 118.700 0.019 0.000 2.120 225 N HA -0.134 4.589 4.740 -0.028 0.000 0.188 225 N C 1.459 176.983 175.510 0.023 0.000 1.024 225 N CA 0.914 53.979 53.050 0.024 0.000 0.852 225 N CB 0.092 38.596 38.487 0.028 0.000 1.003 225 N HN 0.191 nan 8.380 nan 0.000 0.424 226 M N 1.003 120.609 119.600 0.009 0.000 2.159 226 M HA -0.068 4.395 4.480 -0.028 0.000 0.263 226 M C 2.118 178.386 176.300 -0.053 0.000 1.063 226 M CA 0.789 56.075 55.300 -0.023 0.000 1.110 226 M CB -1.017 31.556 32.600 -0.046 0.000 1.374 226 M HN 0.220 nan 8.290 nan 0.000 0.411 227 L N -0.276 120.929 121.223 -0.032 0.000 2.265 227 L HA -0.216 4.108 4.340 -0.028 0.000 0.215 227 L C 1.525 178.387 176.870 -0.013 0.000 1.117 227 L CA 0.779 55.601 54.840 -0.030 0.000 0.782 227 L CB -0.602 41.452 42.059 -0.009 0.000 0.914 227 L HN 0.244 nan 8.230 nan 0.000 0.441 228 D N -0.507 119.895 120.400 0.004 0.000 2.347 228 D HA -0.059 4.564 4.640 -0.028 0.000 0.213 228 D C 1.923 178.244 176.300 0.036 0.000 0.985 228 D CA 0.673 54.685 54.000 0.020 0.000 0.879 228 D CB 0.333 41.149 40.800 0.026 0.000 0.919 228 D HN 0.267 nan 8.370 nan 0.000 0.526 229 K N 0.151 120.574 120.400 0.037 0.000 2.367 229 K HA 0.118 4.421 4.320 -0.028 0.000 0.198 229 K C 1.150 177.802 176.600 0.086 0.000 1.132 229 K CA 0.152 56.498 56.287 0.098 0.000 0.941 229 K CB 0.309 32.915 32.500 0.177 0.000 1.052 229 K HN 0.093 nan 8.250 nan 0.000 0.507 230 V N 0.618 120.467 119.914 -0.108 0.000 3.036 230 V HA 0.290 4.393 4.120 -0.028 0.000 0.308 230 V C 0.785 176.822 176.094 -0.094 0.000 1.070 230 V CA -0.534 61.604 62.300 -0.271 0.000 1.056 230 V CB 1.000 32.494 31.823 -0.547 0.000 1.084 230 V HN 0.067 nan 8.190 nan 0.000 0.471 231 N N 0.434 119.095 118.700 -0.066 0.000 2.432 231 N HA 0.165 4.888 4.740 -0.028 0.000 0.174 231 N C 0.150 175.628 175.510 -0.054 0.000 1.037 231 N CA 0.447 53.483 53.050 -0.024 0.000 0.892 231 N CB 0.625 39.128 38.487 0.027 0.000 1.049 231 N HN 0.807 nan 8.380 nan 0.000 0.442 232 E N 0.132 120.274 120.200 -0.097 0.000 2.367 232 E HA 0.442 4.775 4.350 -0.028 0.000 0.273 232 E C -1.073 175.434 176.600 -0.155 0.000 0.903 232 E CA -0.437 55.903 56.400 -0.100 0.000 0.764 232 E CB 3.130 32.787 29.700 -0.071 0.000 1.252 232 E HN -0.082 nan 8.360 nan 0.000 0.446 233 M N 3.024 122.541 119.600 -0.138 0.000 2.271 233 M HA 0.437 4.900 4.480 -0.028 0.000 0.285 233 M C -1.925 174.276 176.300 -0.166 0.000 1.059 233 M CA -0.502 54.700 55.300 -0.164 0.000 0.940 233 M CB 1.327 33.832 32.600 -0.158 0.000 1.636 233 M HN 0.537 nan 8.290 nan 0.000 0.460 234 I N 5.597 126.043 120.570 -0.207 0.000 2.365 234 I HA 0.385 4.538 4.170 -0.028 0.000 0.291 234 I C -0.686 175.279 176.117 -0.254 0.000 1.004 234 I CA -0.435 60.710 61.300 -0.259 0.000 1.311 234 I CB 1.303 39.028 38.000 -0.459 0.000 1.401 234 I HN 0.629 nan 8.210 nan 0.000 0.491 235 I N 5.816 126.243 120.570 -0.239 0.000 2.382 235 I HA 0.537 4.690 4.170 -0.028 0.000 0.286 235 I C 0.369 176.392 176.117 -0.158 0.000 1.002 235 I CA -0.153 60.999 61.300 -0.247 0.000 1.135 235 I CB 1.576 39.299 38.000 -0.462 0.000 1.288 235 I HN 0.662 nan 8.210 nan 0.000 0.448 236 G N 3.046 111.790 108.800 -0.093 0.000 3.022 236 G HA2 0.780 4.724 3.960 -0.028 0.000 0.284 236 G HA3 0.780 4.724 3.960 -0.028 0.000 0.284 236 G C -0.226 174.713 174.900 0.064 0.000 1.375 236 G CA -0.349 44.755 45.100 0.007 0.000 0.902 236 G HN 0.944 nan 8.290 nan 0.000 0.538 237 G N -1.295 107.586 108.800 0.134 0.000 2.645 237 G HA2 0.257 4.200 3.960 -0.028 0.000 0.239 237 G HA3 0.257 4.200 3.960 -0.028 0.000 0.239 237 G C 1.320 176.323 174.900 0.171 0.000 1.331 237 G CA 0.609 45.816 45.100 0.179 0.000 0.890 237 G HN 1.926 nan 8.290 nan 0.000 0.572 238 G N 0.005 108.944 108.800 0.232 0.000 2.432 238 G HA2 0.031 3.974 3.960 -0.028 0.000 0.219 238 G HA3 0.031 3.974 3.960 -0.028 0.000 0.219 238 G C 1.978 177.049 174.900 0.286 0.000 1.135 238 G CA 2.408 47.703 45.100 0.326 0.000 0.767 238 G HN 1.501 nan 8.290 nan 0.000 0.550 239 M N 0.108 119.816 119.600 0.180 0.000 2.279 239 M HA 0.239 4.702 4.480 -0.028 0.000 0.264 239 M C 2.546 178.986 176.300 0.233 0.000 1.062 239 M CA 1.613 57.029 55.300 0.193 0.000 1.099 239 M CB -0.415 32.290 32.600 0.175 0.000 1.394 239 M HN 0.111 nan 8.290 nan 0.000 0.426 240 A N 0.861 123.719 122.820 0.063 0.000 1.972 240 A HA -0.079 4.224 4.320 -0.028 0.000 0.219 240 A C 1.740 179.341 177.584 0.029 0.000 1.169 240 A CA 1.395 53.426 52.037 -0.011 0.000 0.635 240 A CB -1.157 17.732 19.000 -0.186 0.000 0.810 240 A HN 0.583 nan 8.150 nan 0.000 0.446 241 F N 0.628 120.711 119.950 0.222 0.000 2.216 241 F HA -0.132 4.378 4.527 -0.028 0.000 0.300 241 F C 2.661 178.622 175.800 0.268 0.000 1.085 241 F CA 1.658 59.767 58.000 0.182 0.000 1.326 241 F CB -1.172 37.890 39.000 0.104 0.000 1.027 241 F HN 0.123 nan 8.300 nan 0.000 0.497 242 T N 0.036 114.827 114.554 0.395 0.000 2.708 242 T HA -0.177 4.156 4.350 -0.028 0.000 0.266 242 T C 1.807 176.611 174.700 0.173 0.000 1.037 242 T CA 1.439 63.698 62.100 0.265 0.000 1.146 242 T CB -0.643 68.182 68.868 -0.071 0.000 0.865 242 T HN 0.099 nan 8.240 nan 0.000 0.435 243 F N 1.067 121.086 119.950 0.115 0.000 2.134 243 F HA 0.017 4.527 4.527 -0.028 0.000 0.299 243 F C 2.138 178.002 175.800 0.106 0.000 1.097 243 F CA 0.858 58.910 58.000 0.086 0.000 1.264 243 F CB -0.597 38.431 39.000 0.047 0.000 1.001 243 F HN 0.067 nan 8.300 nan 0.000 0.479 244 L N -0.152 121.251 121.223 0.300 0.000 2.056 244 L HA -0.205 4.118 4.340 -0.028 0.000 0.207 244 L C 2.382 179.362 176.870 0.184 0.000 1.078 244 L CA 1.430 56.403 54.840 0.222 0.000 0.749 244 L CB -0.645 41.545 42.059 0.217 0.000 0.901 244 L HN 0.048 nan 8.230 nan 0.000 0.433 245 K N 0.155 120.676 120.400 0.202 0.000 2.026 245 K HA -0.131 4.173 4.320 -0.028 0.000 0.208 245 K C 1.923 178.589 176.600 0.110 0.000 1.048 245 K CA 1.429 57.790 56.287 0.122 0.000 0.929 245 K CB -0.205 32.332 32.500 0.061 0.000 0.713 245 K HN 0.004 nan 8.250 nan 0.000 0.439 246 V N 1.152 121.156 119.914 0.150 0.000 2.270 246 V HA -0.202 3.902 4.120 -0.028 0.000 0.245 246 V C 2.294 178.436 176.094 0.079 0.000 1.043 246 V CA 1.752 64.112 62.300 0.101 0.000 1.014 246 V CB -0.364 31.498 31.823 0.066 0.000 0.645 246 V HN 0.313 nan 8.190 nan 0.000 0.447 247 L N 0.166 121.449 121.223 0.098 0.000 2.109 247 L HA -0.058 4.266 4.340 -0.028 0.000 0.207 247 L C 1.754 178.674 176.870 0.083 0.000 1.086 247 L CA 1.336 56.233 54.840 0.095 0.000 0.760 247 L CB -0.384 41.754 42.059 0.131 0.000 0.910 247 L HN 0.409 nan 8.230 nan 0.000 0.437 248 N N -0.872 117.883 118.700 0.093 0.000 2.171 248 N HA -0.006 4.717 4.740 -0.028 0.000 0.212 248 N C 0.118 175.669 175.510 0.068 0.000 1.184 248 N CA 0.102 53.202 53.050 0.082 0.000 0.888 248 N CB 0.639 39.185 38.487 0.099 0.000 1.038 248 N HN 0.117 nan 8.380 nan 0.000 0.517 249 N N 0.768 119.504 118.700 0.059 0.000 2.800 249 N HA -0.188 4.535 4.740 -0.028 0.000 0.250 249 N C -0.234 175.298 175.510 0.036 0.000 1.078 249 N CA 0.320 53.393 53.050 0.038 0.000 0.804 249 N CB -1.542 36.963 38.487 0.030 0.000 1.135 249 N HN 0.385 nan 8.380 nan 0.000 0.565 250 M N 0.581 120.217 119.600 0.060 0.000 2.245 250 M HA 0.047 4.511 4.480 -0.028 0.000 0.344 250 M C 0.386 176.701 176.300 0.025 0.000 1.170 250 M CA 0.035 55.375 55.300 0.067 0.000 1.135 250 M CB 0.520 33.194 32.600 0.123 0.000 1.574 250 M HN 0.212 nan 8.290 nan 0.000 0.452 251 E N 4.635 124.844 120.200 0.014 0.000 2.130 251 E HA 0.206 4.540 4.350 -0.028 0.000 0.284 251 E C -0.078 176.500 176.600 -0.037 0.000 1.018 251 E CA -0.156 56.230 56.400 -0.024 0.000 0.817 251 E CB 0.159 29.845 29.700 -0.023 0.000 1.078 251 E HN 0.628 nan 8.360 nan 0.000 0.396 252 I N 2.084 122.607 120.570 -0.078 0.000 4.018 252 I HA 0.502 4.655 4.170 -0.028 0.000 0.337 252 I C 1.086 177.090 176.117 -0.187 0.000 1.327 252 I CA -0.019 61.198 61.300 -0.138 0.000 1.100 252 I CB -0.118 37.819 38.000 -0.105 0.000 1.025 252 I HN 0.666 nan 8.210 nan 0.000 0.396 253 G N 2.919 111.651 108.800 -0.113 0.000 2.622 253 G HA2 -0.424 3.520 3.960 -0.028 0.000 0.307 253 G HA3 -0.424 3.520 3.960 -0.028 0.000 0.307 253 G C 0.744 175.590 174.900 -0.090 0.000 1.226 253 G CA 1.107 46.164 45.100 -0.073 0.000 0.997 253 G HN 0.661 nan 8.290 nan 0.000 0.551 254 T N -1.327 113.183 114.554 -0.074 0.000 3.206 254 T HA 0.573 4.907 4.350 -0.028 0.000 0.253 254 T C 0.994 175.612 174.700 -0.136 0.000 1.042 254 T CA 0.983 63.037 62.100 -0.078 0.000 0.931 254 T CB -0.045 68.800 68.868 -0.038 0.000 1.029 254 T HN 0.826 nan 8.240 nan 0.000 0.564 255 S N 1.715 117.261 115.700 -0.256 0.000 2.584 255 S HA 0.368 4.821 4.470 -0.028 0.000 0.270 255 S C 0.549 175.041 174.600 -0.179 0.000 1.346 255 S CA -0.749 57.202 58.200 -0.414 0.000 1.018 255 S CB 0.302 62.811 63.200 -1.152 0.000 0.899 255 S HN 0.458 nan 8.310 nan 0.000 0.542 256 L N 2.084 123.257 121.223 -0.084 0.000 2.525 256 L HA 0.186 4.509 4.340 -0.028 0.000 0.278 256 L C -0.402 176.589 176.870 0.203 0.000 1.218 256 L CA 0.396 55.268 54.840 0.052 0.000 0.878 256 L CB -0.287 41.821 42.059 0.082 0.000 1.127 256 L HN 0.541 nan 8.230 nan 0.000 0.492 257 F N 3.051 123.004 119.950 0.006 0.000 2.562 257 F HA 0.279 4.789 4.527 -0.028 0.000 0.319 257 F C -0.377 175.430 175.800 0.010 0.000 1.154 257 F CA -1.059 56.957 58.000 0.027 0.000 0.931 257 F CB 1.369 40.373 39.000 0.007 0.000 1.198 257 F HN 0.351 nan 8.300 nan 0.000 0.444 258 D N 5.057 125.075 120.400 -0.637 0.000 2.428 258 D HA 0.133 4.756 4.640 -0.028 0.000 0.221 258 D C 0.801 176.689 176.300 -0.686 0.000 1.123 258 D CA 0.217 53.930 54.000 -0.478 0.000 0.869 258 D CB 1.143 41.769 40.800 -0.290 0.000 1.032 258 D HN 0.792 nan 8.370 nan 0.000 0.506 259 E N 1.964 121.900 120.200 -0.441 0.000 2.077 259 E HA -0.167 4.166 4.350 -0.028 0.000 0.193 259 E C 1.325 177.807 176.600 -0.196 0.000 0.989 259 E CA 1.005 57.238 56.400 -0.279 0.000 0.800 259 E CB 0.411 30.080 29.700 -0.053 0.000 0.746 259 E HN 0.441 nan 8.360 nan 0.000 0.452 260 E N -0.417 119.689 120.200 -0.157 0.000 2.077 260 E HA -0.122 4.211 4.350 -0.028 0.000 0.193 260 E C 2.168 178.686 176.600 -0.137 0.000 0.989 260 E CA 1.133 57.465 56.400 -0.114 0.000 0.800 260 E CB -0.592 29.060 29.700 -0.081 0.000 0.746 260 E HN 0.366 nan 8.360 nan 0.000 0.452 261 G N 1.176 109.865 108.800 -0.184 0.000 2.442 261 G HA2 -0.233 3.710 3.960 -0.028 0.000 0.219 261 G HA3 -0.233 3.710 3.960 -0.028 0.000 0.219 261 G C 1.723 176.472 174.900 -0.252 0.000 1.141 261 G CA 1.236 46.213 45.100 -0.204 0.000 0.763 261 G HN 0.387 nan 8.290 nan 0.000 0.554 262 A N 0.898 123.546 122.820 -0.287 0.000 2.019 262 A HA -0.019 4.285 4.320 -0.028 0.000 0.219 262 A C 2.266 179.776 177.584 -0.123 0.000 1.164 262 A CA 1.931 53.840 52.037 -0.213 0.000 0.644 262 A CB -0.312 18.605 19.000 -0.137 0.000 0.805 262 A HN 0.421 nan 8.150 nan 0.000 0.449 263 K N -0.500 119.838 120.400 -0.104 0.000 2.209 263 K HA -0.080 4.223 4.320 -0.028 0.000 0.204 263 K C 1.166 177.726 176.600 -0.067 0.000 1.048 263 K CA 1.578 57.826 56.287 -0.064 0.000 0.940 263 K CB -0.260 32.210 32.500 -0.051 0.000 0.729 263 K HN 0.786 nan 8.250 nan 0.000 0.451 264 I N -4.337 116.174 120.570 -0.097 0.000 4.154 264 I HA 0.098 4.252 4.170 -0.028 0.000 0.334 264 I C 1.235 177.291 176.117 -0.101 0.000 1.371 264 I CA -0.077 61.177 61.300 -0.076 0.000 1.110 264 I CB 0.364 38.330 38.000 -0.057 0.000 1.085 264 I HN -0.292 nan 8.210 nan 0.000 0.398 265 V N 1.373 121.176 119.914 -0.186 0.000 2.332 265 V HA -0.252 3.851 4.120 -0.028 0.000 0.248 265 V C 2.639 178.687 176.094 -0.076 0.000 1.055 265 V CA 2.108 64.241 62.300 -0.279 0.000 1.038 265 V CB -0.629 30.902 31.823 -0.486 0.000 0.651 265 V HN 0.470 nan 8.190 nan 0.000 0.450 266 K N -0.559 119.815 120.400 -0.043 0.000 2.057 266 K HA -0.185 4.118 4.320 -0.028 0.000 0.207 266 K C 1.916 178.529 176.600 0.021 0.000 1.049 266 K CA 1.664 57.955 56.287 0.007 0.000 0.931 266 K CB -0.282 32.221 32.500 0.006 0.000 0.714 266 K HN 0.458 nan 8.250 nan 0.000 0.440 267 D N 1.030 121.435 120.400 0.008 0.000 2.117 267 D HA -0.141 4.482 4.640 -0.028 0.000 0.197 267 D C 1.961 178.280 176.300 0.033 0.000 0.987 267 D CA 1.013 55.022 54.000 0.015 0.000 0.829 267 D CB -0.177 40.626 40.800 0.004 0.000 0.961 267 D HN 0.125 nan 8.370 nan 0.000 0.460 268 L N 0.251 121.503 121.223 0.047 0.000 2.046 268 L HA -0.152 4.172 4.340 -0.028 0.000 0.208 268 L C 2.554 179.484 176.870 0.100 0.000 1.077 268 L CA 0.801 55.692 54.840 0.086 0.000 0.747 268 L CB -0.391 41.757 42.059 0.149 0.000 0.896 268 L HN 0.040 nan 8.230 nan 0.000 0.432 269 M N -0.929 118.743 119.600 0.120 0.000 2.213 269 M HA -0.144 4.320 4.480 -0.028 0.000 0.263 269 M C 2.439 178.774 176.300 0.059 0.000 1.062 269 M CA 1.340 56.702 55.300 0.102 0.000 1.105 269 M CB -1.115 31.559 32.600 0.123 0.000 1.385 269 M HN 0.169 nan 8.290 nan 0.000 0.417 270 S N 0.551 116.280 115.700 0.047 0.000 2.368 270 S HA -0.128 4.325 4.470 -0.028 0.000 0.224 270 S C 1.921 176.537 174.600 0.027 0.000 1.029 270 S CA 1.269 59.489 58.200 0.032 0.000 0.988 270 S CB -0.162 63.053 63.200 0.026 0.000 0.838 270 S HN 0.441 nan 8.310 nan 0.000 0.462 271 K N 1.458 121.875 120.400 0.029 0.000 2.057 271 K HA -0.077 4.227 4.320 -0.028 0.000 0.207 271 K C 2.209 178.820 176.600 0.019 0.000 1.049 271 K CA 1.216 57.517 56.287 0.023 0.000 0.931 271 K CB -0.371 32.144 32.500 0.025 0.000 0.714 271 K HN 0.279 nan 8.250 nan 0.000 0.440 272 A N 1.266 124.100 122.820 0.022 0.000 1.883 272 A HA -0.250 4.053 4.320 -0.028 0.000 0.217 272 A C 2.059 179.649 177.584 0.009 0.000 1.186 272 A CA 1.964 54.008 52.037 0.011 0.000 0.624 272 A CB -0.684 18.323 19.000 0.013 0.000 0.822 272 A HN 0.601 nan 8.150 nan 0.000 0.444 273 E N -0.356 119.854 120.200 0.016 0.000 2.077 273 E HA -0.234 4.099 4.350 -0.028 0.000 0.193 273 E C 2.122 178.729 176.600 0.011 0.000 0.989 273 E CA 1.451 57.859 56.400 0.014 0.000 0.800 273 E CB -0.137 29.574 29.700 0.018 0.000 0.746 273 E HN 0.608 nan 8.360 nan 0.000 0.452 274 K N 0.386 120.793 120.400 0.013 0.000 2.057 274 K HA -0.150 4.153 4.320 -0.028 0.000 0.207 274 K C 1.417 178.023 176.600 0.010 0.000 1.049 274 K CA 1.691 57.985 56.287 0.012 0.000 0.931 274 K CB -0.113 32.395 32.500 0.013 0.000 0.714 274 K HN 0.174 nan 8.250 nan 0.000 0.440 275 N N -0.901 117.804 118.700 0.009 0.000 2.412 275 N HA 0.005 4.728 4.740 -0.028 0.000 0.184 275 N C 0.462 175.975 175.510 0.004 0.000 1.101 275 N CA 0.351 53.405 53.050 0.007 0.000 0.881 275 N CB 0.475 38.965 38.487 0.005 0.000 0.969 275 N HN 0.414 nan 8.380 nan 0.000 0.459 276 G N 0.868 109.670 108.800 0.003 0.000 2.143 276 G HA2 -0.254 3.689 3.960 -0.028 0.000 0.248 276 G HA3 -0.254 3.689 3.960 -0.028 0.000 0.248 276 G C 0.009 174.906 174.900 -0.005 0.000 0.991 276 G CA -0.104 44.997 45.100 0.001 0.000 0.689 276 G HN 0.141 nan 8.290 nan 0.000 0.522 277 V N 1.088 120.995 119.914 -0.011 0.000 2.455 277 V HA 0.324 4.427 4.120 -0.028 0.000 0.273 277 V C 0.964 177.041 176.094 -0.027 0.000 1.045 277 V CA -0.084 62.200 62.300 -0.026 0.000 0.976 277 V CB 1.533 33.333 31.823 -0.039 0.000 0.993 277 V HN 0.417 nan 8.190 nan 0.000 0.475 278 K N 5.763 126.144 120.400 -0.032 0.000 2.297 278 K HA 0.340 4.643 4.320 -0.028 0.000 0.286 278 K C -0.739 175.834 176.600 -0.045 0.000 1.053 278 K CA -0.554 55.715 56.287 -0.029 0.000 0.940 278 K CB 0.486 32.972 32.500 -0.024 0.000 1.019 278 K HN 0.479 nan 8.250 nan 0.000 0.475 279 I N 4.165 124.711 120.570 -0.040 0.000 2.336 279 I HA 0.137 4.290 4.170 -0.028 0.000 0.292 279 I C -0.118 175.971 176.117 -0.046 0.000 0.991 279 I CA -0.392 60.871 61.300 -0.061 0.000 1.227 279 I CB 1.445 39.408 38.000 -0.063 0.000 1.366 279 I HN 0.605 nan 8.210 nan 0.000 0.466 280 T N 7.737 122.260 114.554 -0.052 0.000 2.788 280 T HA 0.573 4.907 4.350 -0.028 0.000 0.296 280 T C 0.168 174.880 174.700 0.021 0.000 1.009 280 T CA -0.360 61.742 62.100 0.003 0.000 0.949 280 T CB 0.910 69.809 68.868 0.052 0.000 0.946 280 T HN 0.260 nan 8.240 nan 0.000 0.453 281 L N 4.886 126.119 121.223 0.017 0.000 2.358 281 L HA 0.554 4.877 4.340 -0.028 0.000 0.268 281 L C -1.832 175.068 176.870 0.049 0.000 1.032 281 L CA -2.604 52.248 54.840 0.021 0.000 0.805 281 L CB 1.093 43.151 42.059 -0.002 0.000 1.253 281 L HN 0.342 nan 8.230 nan 0.000 0.452 282 P HA 0.006 nan 4.420 nan 0.000 0.272 282 P C 0.228 177.407 177.300 -0.203 0.000 1.223 282 P CA -0.149 62.878 63.100 -0.122 0.000 0.784 282 P CB 0.979 32.641 31.700 -0.063 0.000 0.923 283 V N -2.330 117.370 119.914 -0.357 0.000 3.645 283 V HA 0.258 4.361 4.120 -0.028 0.000 0.275 283 V C 0.035 175.862 176.094 -0.446 0.000 1.356 283 V CA 0.402 62.535 62.300 -0.278 0.000 1.051 283 V CB -0.305 31.410 31.823 -0.180 0.000 0.828 283 V HN 0.579 nan 8.190 nan 0.000 0.441 284 D N -0.526 119.373 120.400 -0.836 0.000 2.615 284 D HA 0.584 5.207 4.640 -0.028 0.000 0.267 284 D C -1.228 174.381 176.300 -1.152 0.000 1.236 284 D CA -0.610 52.911 54.000 -0.799 0.000 0.839 284 D CB 1.544 42.168 40.800 -0.293 0.000 1.380 284 D HN 0.064 nan 8.370 nan 0.000 0.433 285 F N -1.042 118.974 119.950 0.110 0.000 2.631 285 F HA 0.492 5.002 4.527 -0.028 0.000 0.308 285 F C -0.384 175.531 175.800 0.191 0.000 1.097 285 F CA -1.226 56.883 58.000 0.181 0.000 0.952 285 F CB 2.230 41.389 39.000 0.265 0.000 1.307 285 F HN 0.115 nan 8.300 nan 0.000 0.450 286 V N 1.579 121.753 119.914 0.434 0.000 2.385 286 V HA 0.449 4.552 4.120 -0.028 0.000 0.269 286 V C 0.125 176.500 176.094 0.467 0.000 1.043 286 V CA -0.581 61.969 62.300 0.417 0.000 0.906 286 V CB 0.854 32.941 31.823 0.440 0.000 0.995 286 V HN 0.873 nan 8.190 nan 0.000 0.467 287 T N 2.431 117.248 114.554 0.438 0.000 2.934 287 T HA 0.861 5.194 4.350 -0.028 0.000 0.283 287 T C -0.236 174.786 174.700 0.536 0.000 1.005 287 T CA -0.439 61.930 62.100 0.448 0.000 1.041 287 T CB 2.018 71.162 68.868 0.460 0.000 1.042 287 T HN 1.004 nan 8.240 nan 0.000 0.505 288 A N 1.556 124.597 122.820 0.369 0.000 2.414 288 A HA 0.605 4.908 4.320 -0.028 0.000 0.306 288 A C 0.680 178.048 177.584 -0.360 0.000 1.054 288 A CA -0.653 51.443 52.037 0.099 0.000 0.724 288 A CB 1.401 20.408 19.000 0.011 0.000 1.267 288 A HN 0.906 nan 8.150 nan 0.000 0.418 289 D N 1.116 120.940 120.400 -0.959 0.000 2.347 289 D HA 0.005 4.628 4.640 -0.028 0.000 0.215 289 D C 0.371 176.332 176.300 -0.566 0.000 0.976 289 D CA 1.044 54.221 54.000 -1.373 0.000 0.884 289 D CB 0.028 39.979 40.800 -1.415 0.000 0.915 289 D HN 0.681 nan 8.370 nan 0.000 0.526 290 K N -2.151 118.065 120.400 -0.307 0.000 2.615 290 K HA 0.273 4.576 4.320 -0.028 0.000 0.291 290 K C -1.517 175.083 176.600 -0.002 0.000 1.017 290 K CA -0.998 55.216 56.287 -0.121 0.000 0.882 290 K CB 0.179 32.611 32.500 -0.114 0.000 1.522 290 K HN -0.161 nan 8.250 nan 0.000 0.412 291 F N 2.153 122.074 119.950 -0.049 0.000 2.605 291 F HA 0.319 4.828 4.527 -0.029 0.000 0.352 291 F C -0.969 174.891 175.800 0.100 0.000 1.236 291 F CA 0.057 58.090 58.000 0.055 0.000 1.267 291 F CB -0.294 38.749 39.000 0.070 0.000 1.632 291 F HN 0.688 nan 8.300 nan 0.000 0.639 292 D N 1.492 121.714 120.400 -0.298 0.000 2.756 292 D HA 0.117 4.741 4.640 -0.028 0.000 0.226 292 D C 0.756 176.471 176.300 -0.975 0.000 1.186 292 D CA -0.429 53.201 54.000 -0.616 0.000 0.845 292 D CB 1.456 42.061 40.800 -0.326 0.000 1.610 292 D HN 0.386 nan 8.370 nan 0.000 0.465 293 E N 1.535 120.693 120.200 -1.737 0.000 2.118 293 E HA -0.194 4.139 4.350 -0.028 0.000 0.195 293 E C 0.049 176.341 176.600 -0.515 0.000 0.992 293 E CA 1.349 56.836 56.400 -1.522 0.000 0.804 293 E CB 0.045 28.819 29.700 -1.543 0.000 0.741 293 E HN 0.439 nan 8.360 nan 0.000 0.458 294 N N -0.124 118.333 118.700 -0.405 0.000 2.389 294 N HA 0.257 4.980 4.740 -0.028 0.000 0.260 294 N C -0.963 174.462 175.510 -0.143 0.000 1.191 294 N CA -0.186 52.731 53.050 -0.220 0.000 0.885 294 N CB 1.406 39.774 38.487 -0.199 0.000 1.162 294 N HN 0.131 nan 8.380 nan 0.000 0.512 295 A N 0.765 123.529 122.820 -0.094 0.000 2.366 295 A HA 0.177 4.481 4.320 -0.028 0.000 0.249 295 A C 0.496 178.065 177.584 -0.026 0.000 1.084 295 A CA -0.275 51.720 52.037 -0.069 0.000 0.794 295 A CB 0.408 19.385 19.000 -0.039 0.000 1.034 295 A HN 0.291 nan 8.150 nan 0.000 0.491 296 K N 0.065 120.416 120.400 -0.082 0.000 2.382 296 K HA 0.314 4.617 4.320 -0.028 0.000 0.275 296 K C 0.001 176.635 176.600 0.056 0.000 1.009 296 K CA 0.594 56.869 56.287 -0.020 0.000 0.970 296 K CB 0.290 32.761 32.500 -0.048 0.000 0.934 296 K HN 0.848 nan 8.250 nan 0.000 0.479 297 T N 0.072 114.755 114.554 0.215 0.000 2.916 297 T HA 0.776 5.109 4.350 -0.028 0.000 0.292 297 T C 0.073 175.040 174.700 0.444 0.000 1.055 297 T CA -0.807 61.512 62.100 0.365 0.000 1.009 297 T CB 2.009 71.030 68.868 0.255 0.000 1.118 297 T HN 0.632 nan 8.240 nan 0.000 0.497 298 G N 0.469 109.560 108.800 0.485 0.000 2.911 298 G HA2 0.688 4.631 3.960 -0.028 0.000 0.299 298 G HA3 0.688 4.631 3.960 -0.028 0.000 0.299 298 G C -1.795 173.239 174.900 0.223 0.000 1.283 298 G CA -0.931 44.338 45.100 0.281 0.000 0.805 298 G HN 0.963 nan 8.290 nan 0.000 0.548 299 Q N -0.893 118.983 119.800 0.127 0.000 2.379 299 Q HA 0.759 5.082 4.340 -0.028 0.000 0.278 299 Q C -1.215 174.852 176.000 0.110 0.000 1.068 299 Q CA -1.041 54.845 55.803 0.138 0.000 0.816 299 Q CB 2.028 30.825 28.738 0.099 0.000 1.387 299 Q HN 1.519 nan 8.270 nan 0.000 0.413 300 A N 1.059 123.991 122.820 0.186 0.000 2.594 300 A HA 0.869 5.172 4.320 -0.028 0.000 0.291 300 A C -0.663 177.079 177.584 0.264 0.000 1.105 300 A CA -0.161 51.996 52.037 0.199 0.000 0.694 300 A CB 1.752 20.884 19.000 0.221 0.000 1.291 300 A HN 0.962 nan 8.150 nan 0.000 0.410 301 T N -1.979 112.704 114.554 0.215 0.000 2.940 301 T HA 0.545 4.878 4.350 -0.028 0.000 0.288 301 T C 0.902 175.777 174.700 0.292 0.000 1.045 301 T CA -0.026 62.180 62.100 0.177 0.000 1.018 301 T CB 0.932 69.839 68.868 0.065 0.000 1.151 301 T HN 0.711 nan 8.240 nan 0.000 0.529 302 V N 1.104 121.175 119.914 0.261 0.000 2.343 302 V HA -0.113 3.990 4.120 -0.028 0.000 0.247 302 V C 3.074 179.261 176.094 0.155 0.000 1.051 302 V CA 2.462 64.927 62.300 0.274 0.000 1.036 302 V CB -1.504 30.438 31.823 0.198 0.000 0.654 302 V HN 1.071 nan 8.190 nan 0.000 0.451 303 A N 0.513 123.394 122.820 0.101 0.000 1.930 303 A HA -0.187 4.116 4.320 -0.028 0.000 0.217 303 A C 2.550 180.168 177.584 0.055 0.000 1.175 303 A CA 2.120 54.196 52.037 0.064 0.000 0.627 303 A CB -0.679 18.346 19.000 0.042 0.000 0.815 303 A HN 0.679 nan 8.150 nan 0.000 0.443 304 S N -1.177 114.561 115.700 0.063 0.000 2.406 304 S HA 0.354 4.807 4.470 -0.028 0.000 0.228 304 S C 1.268 175.890 174.600 0.036 0.000 1.020 304 S CA 1.176 59.401 58.200 0.040 0.000 0.965 304 S CB -0.972 62.248 63.200 0.034 0.000 0.798 304 S HN 2.175 nan 8.310 nan 0.000 0.488 305 G N 0.474 109.315 108.800 0.068 0.000 2.758 305 G HA2 -0.119 3.825 3.960 -0.028 0.000 0.686 305 G HA3 -0.119 3.825 3.960 -0.028 0.000 0.686 305 G C -0.725 174.190 174.900 0.025 0.000 1.389 305 G CA -0.423 44.704 45.100 0.044 0.000 0.845 305 G HN 0.589 nan 8.290 nan 0.000 0.572 306 I N 2.654 123.217 120.570 -0.012 0.000 2.304 306 I HA 0.256 4.410 4.170 -0.028 0.000 0.291 306 I C -0.972 175.112 176.117 -0.055 0.000 1.018 306 I CA -2.170 59.110 61.300 -0.034 0.000 1.260 306 I CB 2.045 39.999 38.000 -0.077 0.000 1.390 306 I HN 0.350 nan 8.210 nan 0.000 0.475 307 P HA -0.019 nan 4.420 nan 0.000 0.234 307 P C 0.082 177.344 177.300 -0.064 0.000 1.167 307 P CA 0.560 63.567 63.100 -0.156 0.000 0.763 307 P CB 0.145 31.643 31.700 -0.336 0.000 0.835 308 A N -1.051 121.803 122.820 0.055 0.000 2.435 308 A HA 0.137 4.441 4.320 -0.028 0.000 0.686 308 A C 0.621 178.326 177.584 0.201 0.000 0.138 308 A CA -0.171 51.930 52.037 0.106 0.000 0.024 308 A CB -1.851 17.160 19.000 0.019 0.000 3.974 308 A HN 0.322 nan 8.150 nan 0.000 0.548 309 G N 1.485 110.387 108.800 0.169 0.000 3.101 309 G HA2 0.429 4.373 3.960 -0.028 0.000 0.272 309 G HA3 0.429 4.373 3.960 -0.028 0.000 0.272 309 G C 0.120 175.137 174.900 0.196 0.000 0.801 309 G CA -0.055 45.117 45.100 0.119 0.000 1.978 309 G HN 0.747 nan 8.290 nan 0.000 0.591 310 W N 1.199 122.479 121.300 -0.034 0.000 2.049 310 W HA 0.598 5.242 4.660 -0.027 0.000 0.356 310 W C 0.848 177.319 176.519 -0.080 0.000 1.323 310 W CA -0.768 56.560 57.345 -0.027 0.000 1.336 310 W CB 0.607 30.065 29.460 -0.004 0.000 1.176 310 W HN 0.342 nan 8.180 nan 0.000 0.623 311 M N 1.139 120.811 119.600 0.119 0.000 2.572 311 M HA 0.759 5.223 4.480 -0.028 0.000 0.299 311 M C -0.036 176.229 176.300 -0.059 0.000 1.205 311 M CA -1.049 54.211 55.300 -0.066 0.000 0.876 311 M CB 1.817 34.367 32.600 -0.083 0.000 1.728 311 M HN 0.457 nan 8.290 nan 0.000 0.458 312 G N 1.949 110.585 108.800 -0.273 0.000 2.320 312 G HA2 0.591 4.535 3.960 -0.028 0.000 0.300 312 G HA3 0.591 4.535 3.960 -0.028 0.000 0.300 312 G C -0.074 174.911 174.900 0.142 0.000 1.126 312 G CA -0.718 44.374 45.100 -0.014 0.000 0.896 312 G HN 0.842 nan 8.290 nan 0.000 0.436 313 L N 1.204 122.530 121.223 0.171 0.000 2.817 313 L HA 0.343 4.667 4.340 -0.028 0.000 0.248 313 L C 0.041 177.082 176.870 0.285 0.000 1.133 313 L CA 0.062 54.948 54.840 0.077 0.000 0.935 313 L CB 0.653 42.399 42.059 -0.521 0.000 1.266 313 L HN 0.399 nan 8.230 nan 0.000 0.535 314 D N -0.760 119.900 120.400 0.434 0.000 2.583 314 D HA 0.276 4.899 4.640 -0.028 0.000 0.248 314 D C -0.834 175.725 176.300 0.433 0.000 1.209 314 D CA -0.433 53.831 54.000 0.440 0.000 0.848 314 D CB 2.150 43.223 40.800 0.455 0.000 1.431 314 D HN 0.048 nan 8.370 nan 0.000 0.436 315 C N 0.514 120.004 119.300 0.316 0.000 2.580 315 C HA 0.974 5.417 4.460 -0.028 0.000 0.371 315 C C 1.142 176.174 174.990 0.070 0.000 1.308 315 C CA -0.237 58.871 59.018 0.149 0.000 2.428 315 C CB 0.129 27.895 27.740 0.045 0.000 2.529 315 C HN 0.479 nan 8.230 nan 0.000 0.657 316 G N 1.096 109.847 108.800 -0.082 0.000 2.537 316 G HA2 0.583 4.526 3.960 -0.028 0.000 0.297 316 G HA3 0.583 4.526 3.960 -0.028 0.000 0.297 316 G C -1.454 173.377 174.900 -0.115 0.000 1.310 316 G CA -0.701 44.360 45.100 -0.065 0.000 1.027 316 G HN 0.597 nan 8.290 nan 0.000 0.505 317 P HA -0.074 nan 4.420 nan 0.000 0.217 317 P C 1.202 178.423 177.300 -0.132 0.000 1.150 317 P CA 1.043 64.091 63.100 -0.086 0.000 0.832 317 P CB 0.308 31.976 31.700 -0.053 0.000 0.787 318 E N 0.123 120.234 120.200 -0.149 0.000 2.106 318 E HA -0.074 4.260 4.350 -0.028 0.000 0.192 318 E C 2.250 178.696 176.600 -0.258 0.000 0.984 318 E CA 0.913 57.212 56.400 -0.169 0.000 0.806 318 E CB -0.847 28.767 29.700 -0.143 0.000 0.750 318 E HN 0.253 nan 8.360 nan 0.000 0.458 319 S N 1.070 116.552 115.700 -0.363 0.000 2.368 319 S HA -0.107 4.346 4.470 -0.028 0.000 0.225 319 S C 2.194 176.339 174.600 -0.759 0.000 1.030 319 S CA 1.154 58.983 58.200 -0.620 0.000 0.999 319 S CB -0.161 62.635 63.200 -0.673 0.000 0.844 319 S HN 0.173 nan 8.310 nan 0.000 0.459 320 S N 1.396 116.831 115.700 -0.443 0.000 2.382 320 S HA -0.084 4.369 4.470 -0.028 0.000 0.228 320 S C 1.833 176.333 174.600 -0.166 0.000 1.027 320 S CA 1.073 59.122 58.200 -0.252 0.000 0.991 320 S CB -0.182 62.952 63.200 -0.109 0.000 0.823 320 S HN 0.474 nan 8.310 nan 0.000 0.469 321 K N 1.090 121.390 120.400 -0.166 0.000 2.026 321 K HA -0.033 4.270 4.320 -0.028 0.000 0.208 321 K C 2.151 178.694 176.600 -0.096 0.000 1.048 321 K CA 0.916 57.139 56.287 -0.108 0.000 0.929 321 K CB -0.089 32.352 32.500 -0.098 0.000 0.713 321 K HN 0.199 nan 8.250 nan 0.000 0.439 322 K N 0.163 120.477 120.400 -0.145 0.000 2.097 322 K HA -0.135 4.168 4.320 -0.028 0.000 0.206 322 K C 2.171 178.787 176.600 0.026 0.000 1.049 322 K CA 1.283 57.520 56.287 -0.083 0.000 0.933 322 K CB -0.256 32.176 32.500 -0.113 0.000 0.717 322 K HN 0.189 nan 8.250 nan 0.000 0.442 323 Y N 1.059 121.298 120.300 -0.101 0.000 2.181 323 Y HA -0.111 4.422 4.550 -0.028 0.000 0.288 323 Y C 2.578 178.404 175.900 -0.123 0.000 1.146 323 Y CA 0.377 58.401 58.100 -0.127 0.000 1.164 323 Y CB -1.193 37.177 38.460 -0.151 0.000 0.982 323 Y HN 0.054 nan 8.280 nan 0.000 0.515 324 A N 0.210 123.059 122.820 0.049 0.000 1.902 324 A HA -0.205 4.099 4.320 -0.028 0.000 0.217 324 A C 2.152 179.728 177.584 -0.013 0.000 1.181 324 A CA 1.749 53.782 52.037 -0.006 0.000 0.623 324 A CB -0.667 18.320 19.000 -0.022 0.000 0.818 324 A HN 0.515 nan 8.150 nan 0.000 0.443 325 E N -0.182 120.011 120.200 -0.011 0.000 2.077 325 E HA -0.133 4.200 4.350 -0.028 0.000 0.193 325 E C 2.303 178.895 176.600 -0.012 0.000 0.989 325 E CA 1.017 57.408 56.400 -0.014 0.000 0.800 325 E CB -0.311 29.379 29.700 -0.017 0.000 0.746 325 E HN 0.627 nan 8.360 nan 0.000 0.452 326 A N 0.960 123.776 122.820 -0.008 0.000 1.902 326 A HA -0.136 4.167 4.320 -0.028 0.000 0.217 326 A C 2.511 180.075 177.584 -0.033 0.000 1.181 326 A CA 1.112 53.136 52.037 -0.021 0.000 0.623 326 A CB -0.627 18.356 19.000 -0.028 0.000 0.818 326 A HN 0.118 nan 8.150 nan 0.000 0.443 327 V N -0.268 119.619 119.914 -0.045 0.000 2.343 327 V HA -0.229 3.874 4.120 -0.028 0.000 0.247 327 V C 2.721 178.799 176.094 -0.027 0.000 1.051 327 V CA 2.456 64.724 62.300 -0.053 0.000 1.036 327 V CB -1.219 30.556 31.823 -0.078 0.000 0.654 327 V HN 0.601 nan 8.190 nan 0.000 0.451 328 T N -0.417 114.124 114.554 -0.021 0.000 2.788 328 T HA -0.189 4.145 4.350 -0.028 0.000 0.268 328 T C 2.029 176.724 174.700 -0.007 0.000 1.044 328 T CA 1.371 63.463 62.100 -0.014 0.000 1.139 328 T CB -0.242 68.618 68.868 -0.014 0.000 0.867 328 T HN 0.440 nan 8.240 nan 0.000 0.454 329 R N 0.996 121.492 120.500 -0.007 0.000 2.148 329 R HA 0.193 4.516 4.340 -0.028 0.000 0.227 329 R C 1.172 177.477 176.300 0.009 0.000 1.103 329 R CA 0.359 56.459 56.100 -0.000 0.000 0.983 329 R CB -0.174 30.124 30.300 -0.002 0.000 0.874 329 R HN 0.279 nan 8.270 nan 0.000 0.451 330 A N 1.420 124.246 122.820 0.011 0.000 2.388 330 A HA 0.119 4.423 4.320 -0.028 0.000 0.257 330 A C 0.526 178.128 177.584 0.030 0.000 1.095 330 A CA -0.169 51.886 52.037 0.031 0.000 0.791 330 A CB 0.515 19.535 19.000 0.034 0.000 1.029 330 A HN 0.034 nan 8.150 nan 0.000 0.489 331 K N 0.332 120.756 120.400 0.041 0.000 2.354 331 K HA 0.122 4.425 4.320 -0.028 0.000 0.194 331 K C 0.335 176.948 176.600 0.021 0.000 1.038 331 K CA 0.560 56.861 56.287 0.024 0.000 1.052 331 K CB 0.462 32.970 32.500 0.013 0.000 0.861 331 K HN 0.809 nan 8.250 nan 0.000 0.535 332 Q N 0.254 120.083 119.800 0.048 0.000 2.309 332 Q HA 0.503 4.827 4.340 -0.028 0.000 0.273 332 Q C -1.741 174.361 176.000 0.171 0.000 1.040 332 Q CA -0.366 55.454 55.803 0.028 0.000 0.834 332 Q CB 1.829 30.484 28.738 -0.139 0.000 1.345 332 Q HN 0.009 nan 8.270 nan 0.000 0.414 333 I N 2.871 123.531 120.570 0.150 0.000 2.582 333 I HA 0.502 4.655 4.170 -0.028 0.000 0.292 333 I C -1.040 175.229 176.117 0.254 0.000 1.066 333 I CA -1.108 60.322 61.300 0.216 0.000 1.053 333 I CB 2.369 40.428 38.000 0.099 0.000 1.241 333 I HN 0.349 nan 8.210 nan 0.000 0.421 334 V N 4.751 124.877 119.914 0.353 0.000 2.409 334 V HA 0.343 4.446 4.120 -0.028 0.000 0.291 334 V C -1.314 174.963 176.094 0.305 0.000 1.020 334 V CA -0.412 62.078 62.300 0.317 0.000 0.848 334 V CB 1.838 33.903 31.823 0.403 0.000 0.990 334 V HN 0.637 nan 8.190 nan 0.000 0.430 335 W N 6.357 127.694 121.300 0.062 0.000 2.362 335 W HA 0.468 5.113 4.660 -0.026 0.000 0.316 335 W C -0.441 176.094 176.519 0.026 0.000 1.024 335 W CA -1.384 55.970 57.345 0.016 0.000 1.270 335 W CB 1.086 30.540 29.460 -0.010 0.000 1.273 335 W HN 0.560 nan 8.180 nan 0.000 0.424 336 N N 4.540 123.415 118.700 0.291 0.000 2.623 336 N HA 0.481 5.204 4.740 -0.028 0.000 0.256 336 N C -0.543 175.014 175.510 0.078 0.000 1.045 336 N CA 0.213 53.312 53.050 0.081 0.000 0.863 336 N CB 0.845 39.398 38.487 0.109 0.000 1.182 336 N HN 0.715 nan 8.380 nan 0.000 0.523 337 G N 3.065 111.820 108.800 -0.074 0.000 3.326 337 G HA2 -0.120 3.823 3.960 -0.028 0.000 0.681 337 G HA3 -0.120 3.823 3.960 -0.028 0.000 0.681 337 G C -3.318 171.667 174.900 0.142 0.000 1.255 337 G CA -1.069 44.038 45.100 0.012 0.000 0.976 337 G HN 0.298 nan 8.290 nan 0.000 0.563 338 P HA 0.316 nan 4.420 nan 0.000 0.270 338 P C 1.291 178.770 177.300 0.298 0.000 1.223 338 P CA 0.133 63.343 63.100 0.183 0.000 0.785 338 P CB 1.017 32.744 31.700 0.045 0.000 0.923 339 V N -1.347 118.778 119.914 0.351 0.000 3.647 339 V HA 0.524 4.627 4.120 -0.028 0.000 0.279 339 V C 0.589 176.875 176.094 0.320 0.000 1.314 339 V CA 0.847 63.322 62.300 0.292 0.000 1.125 339 V CB -0.512 31.469 31.823 0.264 0.000 0.907 339 V HN 0.616 nan 8.190 nan 0.000 0.434 340 G N -0.803 108.210 108.800 0.356 0.000 2.663 340 G HA2 0.490 4.433 3.960 -0.028 0.000 0.299 340 G HA3 0.490 4.433 3.960 -0.028 0.000 0.299 340 G C -1.218 173.899 174.900 0.363 0.000 1.372 340 G CA -0.304 45.014 45.100 0.363 0.000 0.781 340 G HN 0.089 nan 8.290 nan 0.000 0.491 341 V N 2.401 122.485 119.914 0.283 0.000 2.149 341 V HA 0.125 4.229 4.120 -0.028 0.000 0.245 341 V C 1.355 177.495 176.094 0.077 0.000 1.349 341 V CA 0.117 62.464 62.300 0.078 0.000 1.289 341 V CB -1.439 30.298 31.823 -0.143 0.000 1.401 341 V HN 0.615 nan 8.190 nan 0.000 0.501 342 F N 1.194 121.211 119.950 0.113 0.000 2.333 342 F HA -0.068 4.442 4.527 -0.028 0.000 0.300 342 F C 1.671 177.533 175.800 0.103 0.000 1.083 342 F CA 0.844 58.959 58.000 0.193 0.000 1.395 342 F CB -0.379 38.739 39.000 0.197 0.000 1.056 342 F HN 0.359 nan 8.300 nan 0.000 0.529 343 E N -0.204 119.421 120.200 -0.959 0.000 2.204 343 E HA -0.118 4.216 4.350 -0.028 0.000 0.195 343 E C -0.111 176.416 176.600 -0.121 0.000 0.990 343 E CA 0.998 56.957 56.400 -0.735 0.000 0.821 343 E CB -0.125 29.023 29.700 -0.920 0.000 0.750 343 E HN 0.396 nan 8.360 nan 0.000 0.477 344 W N 0.496 121.781 121.300 -0.025 0.000 2.587 344 W HA 0.287 4.929 4.660 -0.030 0.000 0.324 344 W C 1.213 177.779 176.519 0.078 0.000 1.040 344 W CA -1.499 55.875 57.345 0.047 0.000 1.222 344 W CB 0.780 30.314 29.460 0.122 0.000 1.381 344 W HN -0.014 nan 8.180 nan 0.000 0.483 345 E N 2.159 122.505 120.200 0.243 0.000 2.118 345 E HA -0.189 4.145 4.350 -0.028 0.000 0.195 345 E C 1.816 178.429 176.600 0.022 0.000 0.992 345 E CA 1.897 58.385 56.400 0.147 0.000 0.804 345 E CB 0.233 29.988 29.700 0.091 0.000 0.741 345 E HN 0.474 nan 8.360 nan 0.000 0.458 346 A N -0.094 122.618 122.820 -0.180 0.000 2.121 346 A HA -0.097 4.206 4.320 -0.028 0.000 0.218 346 A C 1.095 178.328 177.584 -0.585 0.000 1.154 346 A CA 0.860 52.594 52.037 -0.505 0.000 0.679 346 A CB -0.330 18.156 19.000 -0.856 0.000 0.795 346 A HN 0.321 nan 8.150 nan 0.000 0.458 347 F N -2.022 118.065 119.950 0.230 0.000 2.698 347 F HA 0.480 4.990 4.527 -0.028 0.000 0.304 347 F C 1.715 177.669 175.800 0.257 0.000 1.108 347 F CA -0.142 58.002 58.000 0.239 0.000 1.263 347 F CB -0.005 39.147 39.000 0.254 0.000 1.013 347 F HN 0.152 nan 8.300 nan 0.000 0.532 348 A N 0.350 123.374 122.820 0.340 0.000 2.220 348 A HA 0.088 4.391 4.320 -0.028 0.000 0.211 348 A C 2.169 179.915 177.584 0.269 0.000 1.176 348 A CA -0.010 52.267 52.037 0.401 0.000 0.834 348 A CB -0.258 19.027 19.000 0.476 0.000 0.868 348 A HN 0.308 nan 8.150 nan 0.000 0.488 349 R N -0.189 120.417 120.500 0.177 0.000 2.081 349 R HA -0.091 4.232 4.340 -0.028 0.000 0.235 349 R C 2.157 178.505 176.300 0.079 0.000 1.131 349 R CA 1.409 57.556 56.100 0.079 0.000 0.960 349 R CB -0.823 29.510 30.300 0.055 0.000 0.856 349 R HN 0.354 nan 8.270 nan 0.000 0.436 350 G N 0.879 109.774 108.800 0.158 0.000 2.418 350 G HA2 -0.236 3.708 3.960 -0.028 0.000 0.217 350 G HA3 -0.236 3.708 3.960 -0.028 0.000 0.217 350 G C 1.337 176.357 174.900 0.199 0.000 1.158 350 G CA 1.182 46.383 45.100 0.168 0.000 0.771 350 G HN 0.264 nan 8.290 nan 0.000 0.545 351 T N 0.693 115.414 114.554 0.278 0.000 2.746 351 T HA -0.088 4.246 4.350 -0.028 0.000 0.267 351 T C 2.343 177.160 174.700 0.195 0.000 1.039 351 T CA 1.595 63.920 62.100 0.374 0.000 1.142 351 T CB -0.114 69.084 68.868 0.549 0.000 0.866 351 T HN 0.250 nan 8.240 nan 0.000 0.444 352 K N 2.031 122.334 120.400 -0.160 0.000 2.057 352 K HA 0.132 4.436 4.320 -0.028 0.000 0.207 352 K C 2.254 178.702 176.600 -0.253 0.000 1.049 352 K CA 1.530 57.444 56.287 -0.621 0.000 0.931 352 K CB -0.938 31.076 32.500 -0.810 0.000 0.714 352 K HN 0.256 nan 8.250 nan 0.000 0.440 353 A N 0.579 123.328 122.820 -0.118 0.000 1.902 353 A HA -0.103 4.201 4.320 -0.028 0.000 0.217 353 A C 2.121 179.683 177.584 -0.038 0.000 1.181 353 A CA 1.568 53.563 52.037 -0.069 0.000 0.623 353 A CB -0.710 18.268 19.000 -0.036 0.000 0.818 353 A HN 0.347 nan 8.150 nan 0.000 0.443 354 L N -1.142 120.076 121.223 -0.009 0.000 2.083 354 L HA -0.117 4.206 4.340 -0.028 0.000 0.209 354 L C 2.392 179.215 176.870 -0.079 0.000 1.083 354 L CA 2.602 57.377 54.840 -0.107 0.000 0.752 354 L CB -0.595 41.329 42.059 -0.224 0.000 0.899 354 L HN 0.457 nan 8.230 nan 0.000 0.433 355 M N -0.444 119.241 119.600 0.142 0.000 2.117 355 M HA -0.199 4.264 4.480 -0.028 0.000 0.262 355 M C 1.712 178.075 176.300 0.104 0.000 1.065 355 M CA 1.775 57.245 55.300 0.283 0.000 1.114 355 M CB -0.637 32.169 32.600 0.343 0.000 1.361 355 M HN 0.260 nan 8.290 nan 0.000 0.408 356 D N 0.024 120.430 120.400 0.010 0.000 2.117 356 D HA -0.163 4.460 4.640 -0.028 0.000 0.197 356 D C 1.988 178.285 176.300 -0.005 0.000 0.987 356 D CA 1.334 55.327 54.000 -0.011 0.000 0.829 356 D CB -0.301 40.470 40.800 -0.049 0.000 0.961 356 D HN 0.448 nan 8.370 nan 0.000 0.460 357 E N 0.387 120.573 120.200 -0.024 0.000 2.077 357 E HA -0.088 4.245 4.350 -0.028 0.000 0.193 357 E C 2.459 179.044 176.600 -0.025 0.000 0.989 357 E CA 0.362 56.741 56.400 -0.034 0.000 0.800 357 E CB -0.349 29.317 29.700 -0.058 0.000 0.746 357 E HN 0.173 nan 8.360 nan 0.000 0.452 358 V N 1.281 121.183 119.914 -0.020 0.000 2.407 358 V HA -0.198 3.906 4.120 -0.028 0.000 0.248 358 V C 2.581 178.704 176.094 0.049 0.000 1.055 358 V CA 1.170 63.481 62.300 0.018 0.000 1.049 358 V CB -0.475 31.398 31.823 0.083 0.000 0.662 358 V HN 0.052 nan 8.190 nan 0.000 0.455 359 V N -0.303 119.647 119.914 0.060 0.000 2.343 359 V HA -0.279 3.824 4.120 -0.028 0.000 0.247 359 V C 2.448 178.558 176.094 0.026 0.000 1.051 359 V CA 2.037 64.366 62.300 0.049 0.000 1.036 359 V CB -0.653 31.202 31.823 0.053 0.000 0.654 359 V HN 0.535 nan 8.190 nan 0.000 0.451 360 K N 0.082 120.491 120.400 0.014 0.000 2.057 360 K HA -0.141 4.162 4.320 -0.028 0.000 0.207 360 K C 2.299 178.902 176.600 0.005 0.000 1.049 360 K CA 1.477 57.767 56.287 0.005 0.000 0.931 360 K CB -0.412 32.086 32.500 -0.003 0.000 0.714 360 K HN 0.481 nan 8.250 nan 0.000 0.440 361 A N 0.942 123.764 122.820 0.004 0.000 1.933 361 A HA -0.153 4.150 4.320 -0.028 0.000 0.218 361 A C 2.189 179.780 177.584 0.011 0.000 1.175 361 A CA 2.014 54.053 52.037 0.005 0.000 0.628 361 A CB -0.927 18.074 19.000 0.002 0.000 0.814 361 A HN 0.266 nan 8.150 nan 0.000 0.444 362 T N 0.207 114.772 114.554 0.017 0.000 2.746 362 T HA -0.117 4.216 4.350 -0.028 0.000 0.267 362 T C 2.121 176.829 174.700 0.014 0.000 1.039 362 T CA 1.704 63.815 62.100 0.018 0.000 1.142 362 T CB -0.349 68.532 68.868 0.022 0.000 0.866 362 T HN 0.464 nan 8.240 nan 0.000 0.444 363 S N 1.533 117.241 115.700 0.013 0.000 2.442 363 S HA -0.088 4.365 4.470 -0.028 0.000 0.236 363 S C 1.732 176.336 174.600 0.007 0.000 1.007 363 S CA 0.861 59.067 58.200 0.010 0.000 0.965 363 S CB -0.124 63.081 63.200 0.009 0.000 0.773 363 S HN 0.625 nan 8.310 nan 0.000 0.504 364 R N 0.379 120.883 120.500 0.006 0.000 2.552 364 R HA 0.512 4.836 4.340 -0.028 0.000 0.314 364 R C 0.989 177.292 176.300 0.005 0.000 1.041 364 R CA 0.403 56.505 56.100 0.004 0.000 1.076 364 R CB -0.767 29.535 30.300 0.002 0.000 1.290 364 R HN 0.090 nan 8.270 nan 0.000 0.563 365 G N -0.455 108.349 108.800 0.007 0.000 2.176 365 G HA2 -0.326 3.618 3.960 -0.028 0.000 0.253 365 G HA3 -0.326 3.618 3.960 -0.028 0.000 0.253 365 G C 0.305 175.211 174.900 0.010 0.000 0.979 365 G CA -0.064 45.041 45.100 0.008 0.000 0.641 365 G HN 0.571 nan 8.290 nan 0.000 0.530 366 C N 2.137 121.443 119.300 0.011 0.000 2.642 366 C HA 0.455 4.899 4.460 -0.028 0.000 0.420 366 C C 1.280 176.280 174.990 0.018 0.000 1.349 366 C CA -0.793 58.233 59.018 0.013 0.000 1.821 366 C CB -0.759 26.990 27.740 0.015 0.000 2.637 366 C HN 0.389 nan 8.230 nan 0.000 0.605 367 I N 6.872 127.451 120.570 0.016 0.000 2.322 367 I HA 0.194 4.347 4.170 -0.028 0.000 0.292 367 I C 0.781 176.908 176.117 0.016 0.000 1.060 367 I CA 0.539 61.854 61.300 0.025 0.000 1.309 367 I CB 0.145 38.153 38.000 0.014 0.000 1.415 367 I HN 0.794 nan 8.210 nan 0.000 0.492 368 T N 5.061 119.618 114.554 0.005 0.000 2.788 368 T HA 0.689 5.022 4.350 -0.028 0.000 0.296 368 T C -0.332 174.352 174.700 -0.028 0.000 1.009 368 T CA -0.566 61.544 62.100 0.017 0.000 0.949 368 T CB 1.068 69.962 68.868 0.042 0.000 0.946 368 T HN 0.310 nan 8.240 nan 0.000 0.453 369 I N 4.193 124.762 120.570 -0.003 0.000 2.355 369 I HA 0.367 4.521 4.170 -0.028 0.000 0.288 369 I C -0.762 175.381 176.117 0.043 0.000 0.999 369 I CA -1.145 60.119 61.300 -0.060 0.000 1.163 369 I CB 1.365 39.277 38.000 -0.146 0.000 1.316 369 I HN 0.468 nan 8.210 nan 0.000 0.454 370 I N 5.669 126.229 120.570 -0.017 0.000 2.321 370 I HA 0.372 4.525 4.170 -0.028 0.000 0.291 370 I C 0.964 177.071 176.117 -0.016 0.000 0.998 370 I CA -0.447 60.834 61.300 -0.032 0.000 1.227 370 I CB 1.058 38.983 38.000 -0.126 0.000 1.368 370 I HN 0.541 nan 8.210 nan 0.000 0.466 371 G N 4.072 112.890 108.800 0.030 0.000 2.606 371 G HA2 0.471 4.414 3.960 -0.028 0.000 0.252 371 G HA3 0.471 4.414 3.960 -0.028 0.000 0.252 371 G C 0.555 175.451 174.900 -0.008 0.000 1.206 371 G CA -0.097 45.071 45.100 0.113 0.000 0.861 371 G HN 0.782 nan 8.290 nan 0.000 0.561 372 G N -0.807 108.016 108.800 0.038 0.000 2.580 372 G HA2 0.561 4.504 3.960 -0.028 0.000 0.225 372 G HA3 0.561 4.504 3.960 -0.028 0.000 0.225 372 G C 1.133 175.995 174.900 -0.064 0.000 1.521 372 G CA 0.505 45.599 45.100 -0.010 0.000 1.068 372 G HN 1.978 nan 8.290 nan 0.000 0.564 373 G N -0.413 108.358 108.800 -0.047 0.000 2.596 373 G HA2 -0.320 3.624 3.960 -0.028 0.000 0.295 373 G HA3 -0.320 3.624 3.960 -0.028 0.000 0.295 373 G C 0.891 175.723 174.900 -0.112 0.000 1.240 373 G CA 0.870 45.937 45.100 -0.055 0.000 0.985 373 G HN 0.553 nan 8.290 nan 0.000 0.555 374 D N -0.022 120.302 120.400 -0.128 0.000 2.144 374 D HA -0.037 4.586 4.640 -0.028 0.000 0.199 374 D C 2.756 178.764 176.300 -0.487 0.000 0.984 374 D CA 2.104 55.974 54.000 -0.218 0.000 0.834 374 D CB -0.734 39.968 40.800 -0.164 0.000 0.955 374 D HN 0.483 nan 8.370 nan 0.000 0.465 375 T N 0.623 114.886 114.554 -0.485 0.000 2.746 375 T HA -0.100 4.234 4.350 -0.028 0.000 0.267 375 T C 2.057 176.460 174.700 -0.496 0.000 1.039 375 T CA 1.422 63.120 62.100 -0.669 0.000 1.142 375 T CB -0.274 68.102 68.868 -0.819 0.000 0.866 375 T HN 0.184 nan 8.240 nan 0.000 0.444 376 A N 1.490 124.115 122.820 -0.325 0.000 1.902 376 A HA -0.124 4.179 4.320 -0.028 0.000 0.217 376 A C 2.574 180.025 177.584 -0.222 0.000 1.181 376 A CA 2.004 53.902 52.037 -0.232 0.000 0.623 376 A CB -1.334 17.574 19.000 -0.153 0.000 0.818 376 A HN 0.452 nan 8.150 nan 0.000 0.443 377 T N -0.720 113.697 114.554 -0.228 0.000 2.720 377 T HA -0.194 4.139 4.350 -0.028 0.000 0.268 377 T C 1.866 176.389 174.700 -0.295 0.000 1.037 377 T CA 1.628 63.613 62.100 -0.192 0.000 1.144 377 T CB -0.668 68.140 68.868 -0.101 0.000 0.864 377 T HN 0.593 nan 8.240 nan 0.000 0.444 378 C N 0.725 119.753 119.300 -0.453 0.000 2.422 378 C HA -0.065 4.378 4.460 -0.028 0.000 0.279 378 C C 3.068 177.857 174.990 -0.336 0.000 1.305 378 C CA -0.220 58.451 59.018 -0.578 0.000 1.757 378 C CB -1.440 25.962 27.740 -0.564 0.000 1.962 378 C HN 0.662 nan 8.230 nan 0.000 0.499 379 C N 0.747 119.922 119.300 -0.209 0.000 2.425 379 C HA -0.054 4.389 4.460 -0.028 0.000 0.277 379 C C 3.102 178.049 174.990 -0.072 0.000 1.280 379 C CA 1.293 60.261 59.018 -0.083 0.000 1.744 379 C CB -1.442 26.237 27.740 -0.101 0.000 1.989 379 C HN 0.712 nan 8.230 nan 0.000 0.491 380 A N 0.297 123.043 122.820 -0.123 0.000 1.898 380 A HA -0.215 4.088 4.320 -0.028 0.000 0.216 380 A C 2.207 179.718 177.584 -0.122 0.000 1.181 380 A CA 1.954 53.931 52.037 -0.100 0.000 0.620 380 A CB -0.576 18.364 19.000 -0.100 0.000 0.819 380 A HN 0.674 nan 8.150 nan 0.000 0.442 381 K N -1.573 118.673 120.400 -0.257 0.000 2.057 381 K HA -0.162 4.141 4.320 -0.028 0.000 0.207 381 K C 0.861 177.284 176.600 -0.295 0.000 1.049 381 K CA 1.526 57.577 56.287 -0.392 0.000 0.931 381 K CB -0.156 31.875 32.500 -0.781 0.000 0.714 381 K HN 0.685 nan 8.250 nan 0.000 0.440 382 W N 1.149 122.465 121.300 0.027 0.000 3.123 382 W HA 0.202 4.847 4.660 -0.026 0.000 0.383 382 W C 0.012 176.543 176.519 0.019 0.000 1.102 382 W CA -0.529 56.835 57.345 0.032 0.000 1.865 382 W CB -1.027 28.460 29.460 0.045 0.000 1.111 382 W HN 0.253 nan 8.180 nan 0.000 0.621 383 N N 1.413 120.200 118.700 0.146 0.000 2.725 383 N HA -0.226 4.498 4.740 -0.028 0.000 0.251 383 N C 0.295 175.859 175.510 0.089 0.000 1.031 383 N CA 1.629 54.733 53.050 0.090 0.000 0.720 383 N CB -1.144 37.393 38.487 0.083 0.000 0.930 383 N HN 0.124 nan 8.380 nan 0.000 0.543 384 T N -4.060 110.547 114.554 0.089 0.000 3.132 384 T HA 0.279 4.612 4.350 -0.028 0.000 0.274 384 T C 1.109 175.827 174.700 0.030 0.000 1.011 384 T CA 0.118 62.263 62.100 0.075 0.000 0.899 384 T CB 0.167 69.108 68.868 0.121 0.000 1.089 384 T HN 0.282 nan 8.240 nan 0.000 0.543 385 E N 2.471 122.672 120.200 0.002 0.000 2.160 385 E HA -0.136 4.197 4.350 -0.028 0.000 0.195 385 E C 1.256 177.842 176.600 -0.024 0.000 0.991 385 E CA 1.549 57.932 56.400 -0.029 0.000 0.810 385 E CB -0.059 29.617 29.700 -0.039 0.000 0.742 385 E HN 0.738 nan 8.360 nan 0.000 0.466 386 D N -0.424 119.973 120.400 -0.005 0.000 2.336 386 D HA -0.009 4.615 4.640 -0.028 0.000 0.228 386 D C 0.538 176.841 176.300 0.005 0.000 1.120 386 D CA 0.192 54.190 54.000 -0.003 0.000 0.839 386 D CB 0.125 40.926 40.800 0.002 0.000 0.932 386 D HN 0.053 nan 8.370 nan 0.000 0.509 387 K N 0.018 120.424 120.400 0.010 0.000 2.438 387 K HA 0.196 4.500 4.320 -0.028 0.000 0.206 387 K C 0.144 176.757 176.600 0.021 0.000 1.081 387 K CA -0.116 56.183 56.287 0.020 0.000 1.053 387 K CB 1.973 34.493 32.500 0.034 0.000 0.908 387 K HN 0.144 nan 8.250 nan 0.000 0.556 388 V N -2.977 116.939 119.914 0.005 0.000 2.960 388 V HA 0.362 4.465 4.120 -0.028 0.000 0.315 388 V C 1.056 177.125 176.094 -0.043 0.000 1.087 388 V CA -0.796 61.502 62.300 -0.003 0.000 0.982 388 V CB 1.984 33.811 31.823 0.006 0.000 1.039 388 V HN -0.061 nan 8.190 nan 0.000 0.437 389 S N 0.373 116.036 115.700 -0.062 0.000 2.368 389 S HA -0.073 4.381 4.470 -0.028 0.000 0.225 389 S C 0.494 174.943 174.600 -0.251 0.000 1.030 389 S CA 2.050 60.180 58.200 -0.117 0.000 0.999 389 S CB -0.432 62.703 63.200 -0.107 0.000 0.844 389 S HN 1.057 nan 8.310 nan 0.000 0.459 390 H N -0.332 118.467 119.070 -0.451 0.000 2.877 390 H HA 0.526 5.065 4.556 -0.027 0.000 0.347 390 H C -1.662 173.489 175.328 -0.295 0.000 1.042 390 H CA -0.597 55.131 56.048 -0.533 0.000 1.276 390 H CB 1.112 30.258 29.762 -1.027 0.000 1.681 390 H HN -0.107 nan 8.280 nan 0.000 0.521 391 V N 4.553 124.115 119.914 -0.586 0.000 2.328 391 V HA 0.278 4.382 4.120 -0.028 0.000 0.278 391 V C 0.548 176.250 176.094 -0.653 0.000 1.021 391 V CA -0.589 61.432 62.300 -0.465 0.000 0.838 391 V CB 0.983 32.655 31.823 -0.253 0.000 0.999 391 V HN 0.863 nan 8.190 nan 0.000 0.447 392 S N 3.393 118.796 115.700 -0.495 0.000 2.576 392 S HA 0.133 4.587 4.470 -0.028 0.000 0.276 392 S C 1.397 175.982 174.600 -0.025 0.000 1.339 392 S CA 0.246 58.322 58.200 -0.207 0.000 1.039 392 S CB 1.046 64.400 63.200 0.257 0.000 0.902 392 S HN 0.997 nan 8.310 nan 0.000 0.516 393 T N 1.071 115.695 114.554 0.117 0.000 3.107 393 T HA 0.322 4.655 4.350 -0.028 0.000 0.249 393 T C 0.633 175.470 174.700 0.229 0.000 1.096 393 T CA 0.136 62.330 62.100 0.157 0.000 1.012 393 T CB 0.029 69.007 68.868 0.185 0.000 0.977 393 T HN 0.667 nan 8.240 nan 0.000 0.527 394 G N -0.282 108.724 108.800 0.344 0.000 2.814 394 G HA2 0.554 4.497 3.960 -0.028 0.000 0.300 394 G HA3 0.554 4.497 3.960 -0.028 0.000 0.300 394 G C 0.730 175.662 174.900 0.053 0.000 1.406 394 G CA -0.279 44.922 45.100 0.169 0.000 1.041 394 G HN 0.235 nan 8.290 nan 0.000 0.532 395 G N 2.071 110.866 108.800 -0.009 0.000 2.454 395 G HA2 0.083 4.026 3.960 -0.028 0.000 0.214 395 G HA3 0.083 4.026 3.960 -0.028 0.000 0.214 395 G C 1.763 176.575 174.900 -0.147 0.000 1.217 395 G CA 1.321 46.392 45.100 -0.049 0.000 0.799 395 G HN 0.840 nan 8.290 nan 0.000 0.538 396 G N 1.034 109.705 108.800 -0.215 0.000 2.418 396 G HA2 0.050 3.993 3.960 -0.028 0.000 0.217 396 G HA3 0.050 3.993 3.960 -0.028 0.000 0.217 396 G C 2.043 176.516 174.900 -0.712 0.000 1.158 396 G CA 1.632 46.501 45.100 -0.384 0.000 0.771 396 G HN 0.667 nan 8.290 nan 0.000 0.545 397 A N 1.196 123.493 122.820 -0.872 0.000 1.898 397 A HA -0.018 4.285 4.320 -0.028 0.000 0.216 397 A C 2.755 180.036 177.584 -0.505 0.000 1.181 397 A CA 2.550 54.080 52.037 -0.846 0.000 0.620 397 A CB -0.787 17.684 19.000 -0.882 0.000 0.819 397 A HN 0.757 nan 8.150 nan 0.000 0.442 398 S N -0.063 115.426 115.700 -0.351 0.000 2.383 398 S HA -0.079 4.374 4.470 -0.028 0.000 0.227 398 S C 1.947 176.350 174.600 -0.328 0.000 1.026 398 S CA 1.313 59.288 58.200 -0.375 0.000 0.981 398 S CB -0.683 62.365 63.200 -0.253 0.000 0.818 398 S HN 0.449 nan 8.310 nan 0.000 0.472 399 L N 1.187 122.278 121.223 -0.220 0.000 2.042 399 L HA -0.097 4.227 4.340 -0.028 0.000 0.210 399 L C 3.098 179.884 176.870 -0.140 0.000 1.076 399 L CA 1.659 56.414 54.840 -0.142 0.000 0.749 399 L CB -0.658 41.332 42.059 -0.115 0.000 0.893 399 L HN 0.413 nan 8.230 nan 0.000 0.432 400 E N 0.223 120.311 120.200 -0.188 0.000 2.051 400 E HA -0.219 4.114 4.350 -0.028 0.000 0.192 400 E C 2.354 178.893 176.600 -0.100 0.000 0.991 400 E CA 1.117 57.440 56.400 -0.128 0.000 0.799 400 E CB -0.280 29.341 29.700 -0.132 0.000 0.748 400 E HN 0.501 nan 8.360 nan 0.000 0.449 401 L N 0.660 121.799 121.223 -0.141 0.000 2.042 401 L HA -0.198 4.126 4.340 -0.028 0.000 0.210 401 L C 2.637 179.479 176.870 -0.047 0.000 1.076 401 L CA 0.908 55.693 54.840 -0.092 0.000 0.749 401 L CB -0.415 41.551 42.059 -0.156 0.000 0.893 401 L HN 0.123 nan 8.230 nan 0.000 0.432 402 L N -0.566 120.616 121.223 -0.068 0.000 2.191 402 L HA -0.203 4.120 4.340 -0.028 0.000 0.212 402 L C 2.099 178.982 176.870 0.021 0.000 1.103 402 L CA 1.116 55.965 54.840 0.016 0.000 0.769 402 L CB -0.418 41.659 42.059 0.030 0.000 0.908 402 L HN 0.326 nan 8.230 nan 0.000 0.438 403 E N -0.229 119.967 120.200 -0.006 0.000 2.502 403 E HA 0.023 4.356 4.350 -0.028 0.000 0.194 403 E C 1.330 177.935 176.600 0.008 0.000 1.062 403 E CA 0.480 56.881 56.400 0.001 0.000 0.867 403 E CB 0.139 29.833 29.700 -0.011 0.000 0.888 403 E HN 0.533 nan 8.360 nan 0.000 0.510 404 G N 1.892 110.699 108.800 0.012 0.000 2.132 404 G HA2 -0.294 3.649 3.960 -0.028 0.000 0.234 404 G HA3 -0.294 3.649 3.960 -0.028 0.000 0.234 404 G C -0.015 174.890 174.900 0.009 0.000 0.989 404 G CA 0.045 45.156 45.100 0.018 0.000 0.676 404 G HN 0.155 nan 8.290 nan 0.000 0.522 405 K N -0.164 120.235 120.400 -0.003 0.000 2.118 405 K HA 0.614 4.917 4.320 -0.028 0.000 0.264 405 K C 0.645 177.243 176.600 -0.002 0.000 1.000 405 K CA -0.798 55.486 56.287 -0.005 0.000 0.929 405 K CB 2.012 34.504 32.500 -0.014 0.000 1.021 405 K HN 0.015 nan 8.250 nan 0.000 0.463 406 V N 3.468 123.383 119.914 0.001 0.000 2.686 406 V HA 0.088 4.191 4.120 -0.028 0.000 0.295 406 V C 0.006 176.100 176.094 -0.001 0.000 1.055 406 V CA -0.357 61.946 62.300 0.005 0.000 1.050 406 V CB 0.531 32.357 31.823 0.005 0.000 0.984 406 V HN 0.499 nan 8.190 nan 0.000 0.482 407 L N 7.513 128.739 121.223 0.005 0.000 2.257 407 L HA 0.313 4.636 4.340 -0.028 0.000 0.290 407 L C -1.518 175.351 176.870 -0.002 0.000 1.044 407 L CA -1.526 53.312 54.840 -0.003 0.000 0.810 407 L CB 1.470 43.528 42.059 -0.001 0.000 1.193 407 L HN 0.470 nan 8.230 nan 0.000 0.425 408 P HA -0.117 nan 4.420 nan 0.000 0.218 408 P C 1.514 178.809 177.300 -0.008 0.000 1.149 408 P CA 0.941 64.029 63.100 -0.019 0.000 0.817 408 P CB 0.286 31.961 31.700 -0.042 0.000 0.785 409 G N -0.211 108.581 108.800 -0.014 0.000 2.422 409 G HA2 -0.211 3.733 3.960 -0.028 0.000 0.218 409 G HA3 -0.211 3.733 3.960 -0.028 0.000 0.218 409 G C 1.573 176.499 174.900 0.044 0.000 1.146 409 G CA 0.679 45.787 45.100 0.015 0.000 0.769 409 G HN 0.169 nan 8.290 nan 0.000 0.547 410 V N 1.213 121.152 119.914 0.042 0.000 2.323 410 V HA -0.113 3.991 4.120 -0.028 0.000 0.244 410 V C 2.496 178.613 176.094 0.038 0.000 1.041 410 V CA 1.953 64.284 62.300 0.051 0.000 1.025 410 V CB -0.400 31.460 31.823 0.061 0.000 0.656 410 V HN 0.232 nan 8.190 nan 0.000 0.451 411 D N 0.755 121.171 120.400 0.027 0.000 2.182 411 D HA -0.124 4.499 4.640 -0.028 0.000 0.201 411 D C 2.057 178.368 176.300 0.019 0.000 0.986 411 D CA 1.614 55.625 54.000 0.019 0.000 0.847 411 D CB -0.193 40.613 40.800 0.010 0.000 0.942 411 D HN 0.467 nan 8.370 nan 0.000 0.467 412 A N 0.091 122.926 122.820 0.024 0.000 2.206 412 A HA 0.066 4.370 4.320 -0.028 0.000 0.211 412 A C 1.202 178.808 177.584 0.037 0.000 1.158 412 A CA 0.038 52.087 52.037 0.021 0.000 0.761 412 A CB -0.256 18.755 19.000 0.018 0.000 0.801 412 A HN 0.146 nan 8.150 nan 0.000 0.473 413 L N 0.373 121.627 121.223 0.052 0.000 2.464 413 L HA 0.143 4.467 4.340 -0.028 0.000 0.264 413 L C 0.603 177.494 176.870 0.035 0.000 1.199 413 L CA -0.536 54.341 54.840 0.062 0.000 0.818 413 L CB 0.689 42.778 42.059 0.050 0.000 1.102 413 L HN 0.089 nan 8.230 nan 0.000 0.473 414 S N 0.802 116.523 115.700 0.034 0.000 2.562 414 S HA 0.075 4.528 4.470 -0.028 0.000 0.281 414 S C -0.036 174.570 174.600 0.011 0.000 1.333 414 S CA -0.462 57.749 58.200 0.019 0.000 1.052 414 S CB 0.087 63.299 63.200 0.019 0.000 0.884 414 S HN 0.527 nan 8.310 nan 0.000 0.506 415 N N 1.013 119.717 118.700 0.007 0.000 2.530 415 N HA 0.296 5.019 4.740 -0.028 0.000 0.273 415 N C -0.528 174.983 175.510 0.001 0.000 1.173 415 N CA -0.454 52.599 53.050 0.004 0.000 0.967 415 N CB 0.419 38.908 38.487 0.003 0.000 1.109 415 N HN 0.312 nan 8.380 nan 0.000 0.453 416 I N 0.000 120.569 120.570 -0.001 0.000 2.984 416 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 416 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 416 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494