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 3f6l_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.209 174.600 -0.652 0.000 1.055 1 S CA 0.000 57.491 58.200 -1.182 0.000 1.107 1 S CB 0.000 62.911 63.200 -0.482 0.000 0.593 2 L N 2.113 123.070 121.223 -0.442 0.000 2.309 2 L HA 0.888 5.230 4.340 0.002 0.000 0.282 2 L C 0.115 176.940 176.870 -0.074 0.000 1.036 2 L CA -0.560 54.183 54.840 -0.162 0.000 0.806 2 L CB 1.390 43.430 42.059 -0.031 0.000 1.220 2 L HN 0.788 nan 8.230 nan 0.000 0.429 3 A N 2.332 125.138 122.820 -0.023 0.000 2.572 3 A HA 0.783 5.104 4.320 0.002 0.000 0.295 3 A C -0.825 176.781 177.584 0.037 0.000 1.072 3 A CA -0.567 51.472 52.037 0.003 0.000 0.691 3 A CB 1.979 20.971 19.000 -0.014 0.000 1.291 3 A HN 0.486 nan 8.150 nan 0.000 0.404 4 V N -0.567 119.385 119.914 0.063 0.000 2.975 4 V HA 0.576 4.698 4.120 0.002 0.000 0.318 4 V C 0.831 176.990 176.094 0.109 0.000 1.077 4 V CA 0.145 62.511 62.300 0.109 0.000 1.000 4 V CB 1.589 33.525 31.823 0.188 0.000 1.066 4 V HN 0.978 nan 8.190 nan 0.000 0.452 5 D N 0.391 120.878 120.400 0.144 0.000 2.149 5 D HA -0.074 4.568 4.640 0.002 0.000 0.201 5 D C 0.598 176.902 176.300 0.006 0.000 0.972 5 D CA 0.874 54.920 54.000 0.077 0.000 0.835 5 D CB 0.243 41.090 40.800 0.079 0.000 0.966 5 D HN 0.768 nan 8.370 nan 0.000 0.476 6 Q N -0.080 119.688 119.800 -0.054 0.000 2.248 6 Q HA 0.342 4.683 4.340 0.002 0.000 0.263 6 Q C 0.864 176.722 176.000 -0.238 0.000 1.007 6 Q CA -0.265 55.336 55.803 -0.337 0.000 0.877 6 Q CB 1.901 30.099 28.738 -0.900 0.000 1.315 6 Q HN 0.150 nan 8.270 nan 0.000 0.454 7 T N -1.974 112.473 114.554 -0.178 0.000 3.067 7 T HA 0.047 4.398 4.350 0.002 0.000 0.257 7 T C 0.537 175.227 174.700 -0.017 0.000 1.105 7 T CA 0.210 62.280 62.100 -0.050 0.000 1.104 7 T CB 0.182 69.041 68.868 -0.014 0.000 0.925 7 T HN 0.576 nan 8.240 nan 0.000 0.498 8 R N -0.422 119.991 120.500 -0.146 0.000 2.692 8 R HA 0.446 4.788 4.340 0.002 0.000 0.269 8 R C -2.400 173.778 176.300 -0.205 0.000 1.030 8 R CA -0.950 55.162 56.100 0.020 0.000 0.882 8 R CB 0.485 30.923 30.300 0.230 0.000 1.250 8 R HN 0.241 nan 8.270 nan 0.000 0.465 9 Y N 0.695 121.094 120.300 0.166 0.000 2.512 9 Y HA 0.601 5.153 4.550 0.004 0.000 0.348 9 Y C 0.127 176.147 175.900 0.200 0.000 0.990 9 Y CA -0.919 57.248 58.100 0.112 0.000 1.033 9 Y CB 2.612 41.101 38.460 0.048 0.000 1.259 9 Y HN 0.414 nan 8.280 nan 0.000 0.461 10 I N 3.462 124.187 120.570 0.258 0.000 2.382 10 I HA 0.180 4.352 4.170 0.002 0.000 0.285 10 I C -1.124 175.101 176.117 0.179 0.000 1.007 10 I CA -0.600 60.827 61.300 0.213 0.000 1.142 10 I CB 0.966 38.997 38.000 0.052 0.000 1.289 10 I HN 0.455 nan 8.210 nan 0.000 0.453 11 F N 7.121 127.126 119.950 0.092 0.000 2.444 11 F HA 0.362 4.890 4.527 0.002 0.000 0.360 11 F C 0.570 176.399 175.800 0.048 0.000 1.106 11 F CA -0.291 57.759 58.000 0.084 0.000 1.170 11 F CB 0.364 39.422 39.000 0.098 0.000 1.113 11 F HN 0.348 nan 8.300 nan 0.000 0.521 12 R N 3.981 124.401 120.500 -0.132 0.000 2.297 12 R HA 0.266 4.607 4.340 0.002 0.000 0.308 12 R C 1.291 177.582 176.300 -0.016 0.000 1.029 12 R CA 0.011 56.056 56.100 -0.092 0.000 0.929 12 R CB 0.945 31.176 30.300 -0.116 0.000 1.046 12 R HN 0.943 nan 8.270 nan 0.000 0.461 13 G N 2.044 110.817 108.800 -0.045 0.000 2.501 13 G HA2 -0.277 3.685 3.960 0.002 0.000 0.220 13 G HA3 -0.277 3.685 3.960 0.002 0.000 0.220 13 G C 0.682 175.673 174.900 0.151 0.000 1.114 13 G CA 0.801 45.962 45.100 0.101 0.000 0.757 13 G HN 0.748 nan 8.290 nan 0.000 0.559 14 D N -0.238 120.191 120.400 0.049 0.000 2.342 14 D HA 0.088 4.729 4.640 0.002 0.000 0.221 14 D C 0.319 176.629 176.300 0.016 0.000 1.101 14 D CA -0.081 53.942 54.000 0.039 0.000 0.837 14 D CB 0.119 40.925 40.800 0.010 0.000 0.938 14 D HN 0.141 nan 8.370 nan 0.000 0.508 15 E N 0.396 120.591 120.200 -0.009 0.000 2.222 15 E HA 0.178 4.530 4.350 0.002 0.000 0.267 15 E C 0.252 176.876 176.600 0.041 0.000 0.963 15 E CA -0.560 55.794 56.400 -0.077 0.000 0.837 15 E CB 1.762 31.283 29.700 -0.297 0.000 1.183 15 E HN -0.106 nan 8.360 nan 0.000 0.403 16 D N 0.241 120.667 120.400 0.043 0.000 2.183 16 D HA 0.116 4.757 4.640 0.002 0.000 0.205 16 D C 0.195 176.631 176.300 0.227 0.000 0.962 16 D CA 0.839 54.916 54.000 0.128 0.000 0.849 16 D CB 0.472 41.317 40.800 0.074 0.000 0.978 16 D HN 0.427 nan 8.370 nan 0.000 0.488 17 A N -0.237 122.652 122.820 0.114 0.000 2.604 17 A HA 0.522 4.843 4.320 0.002 0.000 0.295 17 A C -1.678 175.882 177.584 -0.041 0.000 1.067 17 A CA -0.623 51.538 52.037 0.207 0.000 0.683 17 A CB 1.067 20.166 19.000 0.166 0.000 1.281 17 A HN 0.092 nan 8.150 nan 0.000 0.407 18 L N 1.875 123.139 121.223 0.068 0.000 2.257 18 L HA 0.474 4.816 4.340 0.002 0.000 0.290 18 L C -0.418 176.434 176.870 -0.030 0.000 1.044 18 L CA -0.157 54.638 54.840 -0.076 0.000 0.810 18 L CB 1.188 43.255 42.059 0.014 0.000 1.193 18 L HN 0.800 nan 8.230 nan 0.000 0.425 19 T N 6.478 121.001 114.554 -0.052 0.000 2.728 19 T HA 0.362 4.713 4.350 0.002 0.000 0.296 19 T C -0.027 174.636 174.700 -0.062 0.000 0.940 19 T CA 0.044 62.113 62.100 -0.051 0.000 1.013 19 T CB 0.708 69.554 68.868 -0.037 0.000 0.912 19 T HN 0.447 nan 8.240 nan 0.000 0.484 20 I N 2.784 123.285 120.570 -0.115 0.000 2.797 20 I HA 0.664 4.836 4.170 0.002 0.000 0.307 20 I C -0.369 175.692 176.117 -0.093 0.000 1.033 20 I CA -0.621 60.597 61.300 -0.136 0.000 1.071 20 I CB 2.282 40.042 38.000 -0.401 0.000 1.255 20 I HN 0.531 nan 8.210 nan 0.000 0.445 21 T N 5.974 120.509 114.554 -0.032 0.000 2.847 21 T HA 0.393 4.745 4.350 0.002 0.000 0.291 21 T C -1.128 173.565 174.700 -0.010 0.000 0.998 21 T CA -0.509 61.571 62.100 -0.033 0.000 0.967 21 T CB 0.905 69.769 68.868 -0.007 0.000 0.954 21 T HN 0.495 nan 8.240 nan 0.000 0.441 22 V N 5.464 125.353 119.914 -0.043 0.000 2.481 22 V HA 0.896 5.018 4.120 0.002 0.000 0.286 22 V C 0.025 176.131 176.094 0.019 0.000 1.042 22 V CA 0.163 62.466 62.300 0.005 0.000 0.928 22 V CB 1.330 33.172 31.823 0.031 0.000 0.986 22 V HN 1.129 nan 8.190 nan 0.000 0.462 23 T N 3.057 117.627 114.554 0.028 0.000 2.887 23 T HA 0.456 4.808 4.350 0.002 0.000 0.288 23 T C -0.551 174.154 174.700 0.009 0.000 1.021 23 T CA -0.733 61.380 62.100 0.022 0.000 1.000 23 T CB 1.475 70.351 68.868 0.014 0.000 1.034 23 T HN 0.822 nan 8.240 nan 0.000 0.467 24 N N 2.084 120.793 118.700 0.015 0.000 2.462 24 N HA 0.225 4.966 4.740 0.002 0.000 0.242 24 N C 0.539 176.032 175.510 -0.029 0.000 1.010 24 N CA -0.753 52.285 53.050 -0.020 0.000 0.939 24 N CB 0.607 39.130 38.487 0.059 0.000 1.127 24 N HN 0.805 nan 8.380 nan 0.000 0.509 25 N N 1.336 119.988 118.700 -0.081 0.000 2.398 25 N HA -0.028 4.714 4.740 0.002 0.000 0.188 25 N C -0.290 175.203 175.510 -0.027 0.000 1.122 25 N CA -0.005 53.016 53.050 -0.048 0.000 0.866 25 N CB 0.195 38.648 38.487 -0.056 0.000 0.970 25 N HN 0.409 nan 8.380 nan 0.000 0.462 26 D N 0.263 120.651 120.400 -0.019 0.000 2.264 26 D HA 0.204 4.845 4.640 0.002 0.000 0.250 26 D C 0.591 176.950 176.300 0.098 0.000 1.113 26 D CA -0.021 54.028 54.000 0.080 0.000 0.871 26 D CB 1.222 42.179 40.800 0.263 0.000 1.167 26 D HN 0.371 nan 8.370 nan 0.000 0.447 27 K N 2.932 123.381 120.400 0.081 0.000 2.426 27 K HA 0.030 4.352 4.320 0.002 0.000 0.193 27 K C 1.352 177.992 176.600 0.067 0.000 1.028 27 K CA 0.816 57.141 56.287 0.063 0.000 1.047 27 K CB 0.086 32.612 32.500 0.045 0.000 0.821 27 K HN 0.622 nan 8.250 nan 0.000 0.513 28 E N -1.205 119.046 120.200 0.084 0.000 2.756 28 E HA 0.161 4.513 4.350 0.002 0.000 0.192 28 E C 0.950 177.592 176.600 0.069 0.000 1.022 28 E CA 0.078 56.517 56.400 0.065 0.000 1.224 28 E CB 0.539 30.268 29.700 0.049 0.000 1.252 28 E HN 0.369 nan 8.360 nan 0.000 0.494 29 R N 2.231 122.782 120.500 0.086 0.000 2.390 29 R HA 0.270 4.612 4.340 0.002 0.000 0.291 29 R C 0.259 176.617 176.300 0.097 0.000 1.070 29 R CA 0.118 56.232 56.100 0.024 0.000 1.014 29 R CB -0.295 29.949 30.300 -0.094 0.000 1.007 29 R HN 0.207 nan 8.270 nan 0.000 0.466 30 T N -0.196 114.376 114.554 0.030 0.000 2.897 30 T HA 0.649 5.001 4.350 0.002 0.000 0.294 30 T C -0.489 174.226 174.700 0.024 0.000 1.004 30 T CA -0.272 61.890 62.100 0.104 0.000 1.106 30 T CB 0.213 69.118 68.868 0.062 0.000 0.949 30 T HN 0.351 nan 8.240 nan 0.000 0.520 31 F N 1.207 121.173 119.950 0.026 0.000 2.492 31 F HA 0.648 5.179 4.527 0.006 0.000 0.327 31 F C 1.091 176.884 175.800 -0.013 0.000 1.079 31 F CA -0.512 57.493 58.000 0.010 0.000 0.967 31 F CB 1.851 40.863 39.000 0.020 0.000 1.169 31 F HN 0.969 nan 8.300 nan 0.000 0.472 32 G N 0.211 109.059 108.800 0.080 0.000 2.476 32 G HA2 0.553 4.515 3.960 0.002 0.000 0.286 32 G HA3 0.553 4.515 3.960 0.002 0.000 0.286 32 G C -0.609 174.214 174.900 -0.128 0.000 1.177 32 G CA -0.457 44.619 45.100 -0.040 0.000 0.870 32 G HN 0.935 nan 8.290 nan 0.000 0.528 33 G N -0.818 107.686 108.800 -0.494 0.000 2.706 33 G HA2 0.570 4.531 3.960 0.002 0.000 0.297 33 G HA3 0.570 4.531 3.960 0.002 0.000 0.297 33 G C -1.476 172.843 174.900 -0.968 0.000 1.403 33 G CA -0.432 44.152 45.100 -0.860 0.000 0.954 33 G HN 0.677 nan 8.290 nan 0.000 0.500 34 Q N 0.022 119.600 119.800 -0.371 0.000 2.289 34 Q HA 0.660 5.002 4.340 0.002 0.000 0.270 34 Q C -1.481 174.745 176.000 0.377 0.000 1.038 34 Q CA -0.891 54.914 55.803 0.003 0.000 0.812 34 Q CB 2.313 31.079 28.738 0.048 0.000 1.300 34 Q HN 1.022 nan 8.270 nan 0.000 0.427 35 A N 3.565 126.692 122.820 0.511 0.000 2.393 35 A HA 0.858 5.180 4.320 0.002 0.000 0.306 35 A C -1.804 176.106 177.584 0.544 0.000 1.050 35 A CA -0.535 51.783 52.037 0.470 0.000 0.724 35 A CB 0.698 19.901 19.000 0.339 0.000 1.248 35 A HN 0.819 nan 8.150 nan 0.000 0.424 36 W N 0.498 121.852 121.300 0.090 0.000 2.961 36 W HA 0.747 5.409 4.660 0.004 0.000 0.368 36 W C -2.122 174.450 176.519 0.088 0.000 1.213 36 W CA -1.165 56.227 57.345 0.078 0.000 1.173 36 W CB 0.933 30.433 29.460 0.066 0.000 1.487 36 W HN 0.509 nan 8.180 nan 0.000 0.585 37 V N 2.184 122.177 119.914 0.132 0.000 2.588 37 V HA 0.362 4.483 4.120 0.002 0.000 0.304 37 V C -0.977 175.240 176.094 0.206 0.000 1.042 37 V CA -0.524 61.800 62.300 0.041 0.000 0.877 37 V CB 1.453 33.318 31.823 0.070 0.000 0.996 37 V HN 0.539 nan 8.190 nan 0.000 0.425 38 D N 2.134 122.669 120.400 0.224 0.000 2.299 38 D HA 0.395 5.036 4.640 0.002 0.000 0.243 38 D C -0.484 176.018 176.300 0.336 0.000 0.982 38 D CA -0.528 53.675 54.000 0.337 0.000 0.924 38 D CB 1.557 42.602 40.800 0.409 0.000 1.238 38 D HN 0.385 nan 8.370 nan 0.000 0.484 39 N N 1.119 119.999 118.700 0.300 0.000 2.525 39 N HA 0.091 4.832 4.740 0.002 0.000 0.271 39 N C 1.394 176.999 175.510 0.158 0.000 1.194 39 N CA -0.395 52.792 53.050 0.228 0.000 0.964 39 N CB 1.142 39.746 38.487 0.196 0.000 1.126 39 N HN 0.331 nan 8.380 nan 0.000 0.452 40 I N 0.665 121.185 120.570 -0.084 0.000 2.567 40 I HA -0.124 4.048 4.170 0.002 0.000 0.257 40 I C 0.934 177.127 176.117 0.125 0.000 1.184 40 I CA 1.077 62.326 61.300 -0.085 0.000 1.451 40 I CB -0.808 37.004 38.000 -0.314 0.000 1.089 40 I HN 0.232 nan 8.210 nan 0.000 0.441 41 V N -1.551 118.416 119.914 0.088 0.000 2.293 41 V HA 0.556 4.677 4.120 0.002 0.000 0.275 41 V C 1.300 177.461 176.094 0.111 0.000 1.021 41 V CA -0.123 62.233 62.300 0.093 0.000 0.815 41 V CB 0.328 32.181 31.823 0.050 0.000 1.025 41 V HN 0.273 nan 8.190 nan 0.000 0.448 42 E N 3.509 123.785 120.200 0.126 0.000 2.253 42 E HA -0.284 4.067 4.350 0.002 0.000 0.202 42 E C 2.020 178.670 176.600 0.083 0.000 1.014 42 E CA 2.568 59.036 56.400 0.113 0.000 0.823 42 E CB -0.751 29.006 29.700 0.096 0.000 0.736 42 E HN 1.213 nan 8.360 nan 0.000 0.478 43 K N 0.751 121.192 120.400 0.068 0.000 2.057 43 K HA -0.081 4.241 4.320 0.002 0.000 0.207 43 K C 1.423 178.052 176.600 0.047 0.000 1.049 43 K CA 1.198 57.515 56.287 0.049 0.000 0.931 43 K CB -0.526 31.997 32.500 0.039 0.000 0.714 43 K HN 0.511 nan 8.250 nan 0.000 0.440 44 D N 0.779 121.215 120.400 0.061 0.000 2.339 44 D HA 0.068 4.710 4.640 0.002 0.000 0.256 44 D C 0.614 176.956 176.300 0.071 0.000 1.214 44 D CA 0.695 54.731 54.000 0.062 0.000 0.877 44 D CB 1.317 42.166 40.800 0.082 0.000 1.111 44 D HN 0.378 nan 8.370 nan 0.000 0.478 45 T N 0.698 115.278 114.554 0.043 0.000 3.176 45 T HA 0.249 4.600 4.350 0.002 0.000 0.263 45 T C 0.885 175.598 174.700 0.020 0.000 1.021 45 T CA -0.529 61.595 62.100 0.040 0.000 0.905 45 T CB 0.079 68.960 68.868 0.022 0.000 1.057 45 T HN 0.164 nan 8.240 nan 0.000 0.558 46 R N 2.449 122.956 120.500 0.012 0.000 2.491 46 R HA 0.343 4.685 4.340 0.002 0.000 0.283 46 R C -2.580 173.733 176.300 0.021 0.000 1.072 46 R CA -1.584 54.494 56.100 -0.036 0.000 1.048 46 R CB 0.012 30.227 30.300 -0.140 0.000 0.983 46 R HN 0.226 nan 8.270 nan 0.000 0.450 47 P HA 0.003 nan 4.420 nan 0.000 0.269 47 P C 0.112 177.382 177.300 -0.051 0.000 1.209 47 P CA 0.150 63.236 63.100 -0.023 0.000 0.776 47 P CB 1.029 32.697 31.700 -0.052 0.000 0.876 48 T N -1.679 112.766 114.554 -0.182 0.000 3.449 48 T HA 0.308 4.660 4.350 0.002 0.000 0.268 48 T C -0.104 174.056 174.700 -0.901 0.000 0.996 48 T CA 0.052 61.835 62.100 -0.528 0.000 1.125 48 T CB 0.016 68.547 68.868 -0.562 0.000 1.172 48 T HN 0.190 nan 8.240 nan 0.000 0.430 49 F N 0.946 120.702 119.950 -0.322 0.000 2.588 49 F HA 0.753 5.283 4.527 0.004 0.000 0.310 49 F C -0.952 174.772 175.800 -0.126 0.000 1.082 49 F CA -1.164 56.663 58.000 -0.288 0.000 0.929 49 F CB 2.620 41.400 39.000 -0.366 0.000 1.254 49 F HN -0.045 nan 8.300 nan 0.000 0.455 50 V N 2.896 122.875 119.914 0.108 0.000 2.680 50 V HA 0.564 4.686 4.120 0.002 0.000 0.309 50 V C -0.910 175.247 176.094 0.105 0.000 1.052 50 V CA -0.895 61.462 62.300 0.095 0.000 0.908 50 V CB 2.264 34.118 31.823 0.052 0.000 1.001 50 V HN 0.475 nan 8.190 nan 0.000 0.431 51 V N 3.753 123.734 119.914 0.111 0.000 2.347 51 V HA 0.227 4.348 4.120 0.002 0.000 0.280 51 V C 1.346 177.491 176.094 0.085 0.000 1.021 51 V CA 0.184 62.537 62.300 0.088 0.000 0.847 51 V CB 0.958 32.845 31.823 0.106 0.000 0.990 51 V HN 1.120 nan 8.190 nan 0.000 0.444 52 T N 4.293 118.878 114.554 0.051 0.000 2.536 52 T HA -0.116 4.235 4.350 0.002 0.000 0.263 52 T C -1.158 173.580 174.700 0.064 0.000 1.115 52 T CA 1.228 63.355 62.100 0.045 0.000 1.180 52 T CB -1.536 67.344 68.868 0.021 0.000 0.864 52 T HN 0.545 nan 8.240 nan 0.000 0.419 53 P HA 0.430 nan 4.420 nan 0.000 0.251 53 P C 0.639 178.111 177.300 0.286 0.000 1.718 53 P CA -0.320 62.862 63.100 0.135 0.000 1.119 53 P CB 0.649 32.391 31.700 0.069 0.000 1.762 54 S N 0.657 116.494 115.700 0.229 0.000 2.419 54 S HA -0.079 4.393 4.470 0.002 0.000 0.235 54 S C 0.900 175.663 174.600 0.272 0.000 1.019 54 S CA 0.582 58.935 58.200 0.254 0.000 0.982 54 S CB -0.936 62.359 63.200 0.159 0.000 0.789 54 S HN 0.346 nan 8.310 nan 0.000 0.490 55 F N 1.099 121.194 119.950 0.241 0.000 2.540 55 F HA 0.787 5.316 4.527 0.002 0.000 0.317 55 F C -0.700 175.238 175.800 0.229 0.000 1.104 55 F CA -2.424 55.636 58.000 0.100 0.000 0.913 55 F CB 0.726 39.740 39.000 0.023 0.000 1.170 55 F HN 0.328 nan 8.300 nan 0.000 0.450 56 F N 0.382 120.366 119.950 0.058 0.000 2.741 56 F HA 0.836 5.363 4.527 0.001 0.000 0.311 56 F C -0.748 175.089 175.800 0.061 0.000 1.149 56 F CA -1.523 56.509 58.000 0.053 0.000 0.930 56 F CB 1.022 40.053 39.000 0.052 0.000 1.312 56 F HN 0.935 nan 8.300 nan 0.000 0.450 57 K N 0.675 121.220 120.400 0.242 0.000 2.397 57 K HA 0.846 5.167 4.320 0.002 0.000 0.253 57 K C -1.953 174.780 176.600 0.221 0.000 0.932 57 K CA -0.705 55.676 56.287 0.158 0.000 0.795 57 K CB 1.702 34.253 32.500 0.085 0.000 1.159 57 K HN 0.897 nan 8.250 nan 0.000 0.424 58 V N 2.010 122.059 119.914 0.224 0.000 2.409 58 V HA 0.729 4.850 4.120 0.002 0.000 0.291 58 V C 0.648 176.842 176.094 0.165 0.000 1.020 58 V CA -1.226 61.197 62.300 0.204 0.000 0.848 58 V CB 0.926 32.890 31.823 0.235 0.000 0.990 58 V HN 1.119 nan 8.190 nan 0.000 0.430 59 K N 6.621 127.093 120.400 0.121 0.000 2.319 59 K HA 0.428 4.749 4.320 0.002 0.000 0.265 59 K C -2.308 174.358 176.600 0.110 0.000 1.000 59 K CA -1.342 55.005 56.287 0.101 0.000 0.943 59 K CB -0.540 32.002 32.500 0.071 0.000 0.950 59 K HN 0.632 nan 8.250 nan 0.000 0.485 60 P HA -0.039 nan 4.420 nan 0.000 0.265 60 P C -0.612 176.733 177.300 0.075 0.000 1.187 60 P CA 0.511 63.678 63.100 0.111 0.000 0.766 60 P CB -0.024 31.734 31.700 0.096 0.000 0.820 61 N N -0.664 118.074 118.700 0.063 0.000 2.681 61 N HA -0.172 4.569 4.740 0.002 0.000 0.250 61 N C 0.657 176.191 175.510 0.041 0.000 1.133 61 N CA 0.732 53.808 53.050 0.042 0.000 0.732 61 N CB -0.989 37.520 38.487 0.037 0.000 1.107 61 N HN 0.684 nan 8.380 nan 0.000 0.559 62 G N -0.588 108.243 108.800 0.052 0.000 2.601 62 G HA2 0.661 4.623 3.960 0.002 0.000 0.317 62 G HA3 0.661 4.623 3.960 0.002 0.000 0.317 62 G C -0.722 174.205 174.900 0.045 0.000 1.246 62 G CA -0.318 44.812 45.100 0.049 0.000 1.012 62 G HN 0.096 nan 8.290 nan 0.000 0.494 63 Q N -1.144 118.678 119.800 0.036 0.000 2.423 63 Q HA 0.551 4.893 4.340 0.002 0.000 0.278 63 Q C -1.416 174.590 176.000 0.011 0.000 1.097 63 Q CA -0.801 55.015 55.803 0.022 0.000 0.809 63 Q CB 2.684 31.428 28.738 0.010 0.000 1.391 63 Q HN 0.461 nan 8.270 nan 0.000 0.428 64 Q N 0.772 120.558 119.800 -0.024 0.000 2.275 64 Q HA 0.283 4.624 4.340 0.002 0.000 0.258 64 Q C -1.523 174.380 176.000 -0.161 0.000 0.960 64 Q CA -0.467 55.284 55.803 -0.087 0.000 0.801 64 Q CB 1.719 30.396 28.738 -0.102 0.000 1.302 64 Q HN 0.689 nan 8.270 nan 0.000 0.433 65 T N 1.852 116.326 114.554 -0.133 0.000 2.913 65 T HA 0.676 5.027 4.350 0.002 0.000 0.297 65 T C 0.108 174.687 174.700 -0.201 0.000 1.029 65 T CA -0.568 61.451 62.100 -0.136 0.000 1.104 65 T CB 0.470 69.290 68.868 -0.080 0.000 0.964 65 T HN 0.537 nan 8.240 nan 0.000 0.532 66 L N 1.933 123.040 121.223 -0.194 0.000 2.386 66 L HA 0.555 4.896 4.340 0.002 0.000 0.271 66 L C 0.279 177.082 176.870 -0.111 0.000 0.993 66 L CA -1.146 53.578 54.840 -0.193 0.000 0.819 66 L CB 2.176 44.088 42.059 -0.245 0.000 1.294 66 L HN 0.586 nan 8.230 nan 0.000 0.414 67 R N 3.347 123.811 120.500 -0.061 0.000 2.294 67 R HA 0.614 4.956 4.340 0.002 0.000 0.319 67 R C -0.898 175.421 176.300 0.030 0.000 0.984 67 R CA -0.482 55.612 56.100 -0.009 0.000 0.861 67 R CB 1.611 31.919 30.300 0.014 0.000 1.104 67 R HN 0.492 nan 8.270 nan 0.000 0.451 68 I N 5.478 126.092 120.570 0.072 0.000 2.312 68 I HA 0.353 4.525 4.170 0.002 0.000 0.290 68 I C 0.135 176.438 176.117 0.310 0.000 1.008 68 I CA -0.679 60.700 61.300 0.130 0.000 1.226 68 I CB 1.121 39.149 38.000 0.047 0.000 1.371 68 I HN 0.565 nan 8.210 nan 0.000 0.468 69 I N 4.880 125.598 120.570 0.247 0.000 2.646 69 I HA 0.506 4.678 4.170 0.002 0.000 0.299 69 I C -0.424 175.751 176.117 0.097 0.000 1.036 69 I CA -0.933 60.515 61.300 0.247 0.000 1.074 69 I CB 2.088 40.174 38.000 0.144 0.000 1.258 69 I HN 0.611 nan 8.210 nan 0.000 0.430 70 M N 5.725 125.263 119.600 -0.104 0.000 2.268 70 M HA 0.272 4.753 4.480 0.002 0.000 0.349 70 M C 0.714 176.757 176.300 -0.429 0.000 1.485 70 M CA 0.272 55.195 55.300 -0.628 0.000 1.094 70 M CB 1.324 33.590 32.600 -0.556 0.000 1.843 70 M HN 0.952 nan 8.290 nan 0.000 0.460 71 A N 3.636 126.138 122.820 -0.530 0.000 2.044 71 A HA 0.152 4.473 4.320 0.002 0.000 0.213 71 A C 0.938 178.378 177.584 -0.240 0.000 1.169 71 A CA 0.588 52.453 52.037 -0.286 0.000 0.724 71 A CB 0.210 19.077 19.000 -0.222 0.000 0.840 71 A HN 0.693 nan 8.150 nan 0.000 0.463 72 S N -2.542 112.967 115.700 -0.319 0.000 2.667 72 S HA 0.510 4.981 4.470 0.002 0.000 0.292 72 S C 0.050 174.537 174.600 -0.188 0.000 1.126 72 S CA 0.378 58.486 58.200 -0.152 0.000 0.881 72 S CB 1.715 64.951 63.200 0.061 0.000 1.132 72 S HN 0.465 nan 8.310 nan 0.000 0.492 73 D N 0.052 120.414 120.400 -0.065 0.000 2.424 73 D HA 0.167 4.808 4.640 0.002 0.000 0.220 73 D C 0.875 177.155 176.300 -0.034 0.000 1.150 73 D CA 0.144 54.098 54.000 -0.077 0.000 0.831 73 D CB -0.379 40.399 40.800 -0.037 0.000 0.981 73 D HN 0.663 nan 8.370 nan 0.000 0.500 74 H N -1.013 117.968 119.070 -0.148 0.000 2.652 74 H HA 0.257 4.814 4.556 0.003 0.000 0.274 74 H C 0.534 175.813 175.328 -0.082 0.000 1.021 74 H CA -0.405 55.585 56.048 -0.096 0.000 1.187 74 H CB -0.431 29.282 29.762 -0.082 0.000 1.505 74 H HN 0.214 nan 8.280 nan 0.000 0.530 75 L N 3.073 123.939 121.223 -0.596 0.000 2.525 75 L HA 0.111 4.453 4.340 0.002 0.000 0.278 75 L C -1.925 174.884 176.870 -0.101 0.000 1.218 75 L CA -1.475 53.122 54.840 -0.405 0.000 0.878 75 L CB -0.210 41.544 42.059 -0.508 0.000 1.127 75 L HN 0.012 nan 8.230 nan 0.000 0.492 76 P HA 0.022 nan 4.420 nan 0.000 0.264 76 P C 0.155 177.504 177.300 0.081 0.000 1.183 76 P CA 0.371 63.487 63.100 0.027 0.000 0.763 76 P CB 0.470 32.179 31.700 0.015 0.000 0.807 77 K N 1.796 122.225 120.400 0.049 0.000 2.373 77 K HA 0.056 4.377 4.320 0.002 0.000 0.202 77 K C 0.581 177.180 176.600 -0.002 0.000 1.025 77 K CA 0.563 56.883 56.287 0.056 0.000 1.115 77 K CB -0.421 32.110 32.500 0.052 0.000 0.858 77 K HN 0.692 nan 8.250 nan 0.000 0.525 78 D N -1.890 118.493 120.400 -0.028 0.000 2.474 78 D HA 0.200 4.842 4.640 0.002 0.000 0.213 78 D C 0.372 176.597 176.300 -0.125 0.000 1.120 78 D CA 0.614 54.572 54.000 -0.069 0.000 0.836 78 D CB 0.237 41.005 40.800 -0.053 0.000 1.019 78 D HN 0.302 nan 8.370 nan 0.000 0.507 79 K N 0.651 120.984 120.400 -0.112 0.000 2.546 79 K HA 0.391 4.712 4.320 0.002 0.000 0.264 79 K C -0.425 176.107 176.600 -0.114 0.000 0.937 79 K CA -0.794 55.394 56.287 -0.165 0.000 0.833 79 K CB 1.208 33.627 32.500 -0.134 0.000 1.378 79 K HN 0.063 nan 8.250 nan 0.000 0.432 80 E N 0.754 120.858 120.200 -0.161 0.000 2.425 80 E HA 0.434 4.785 4.350 0.002 0.000 0.258 80 E C 0.119 176.715 176.600 -0.007 0.000 1.151 80 E CA 0.530 56.899 56.400 -0.051 0.000 0.958 80 E CB 0.870 30.541 29.700 -0.049 0.000 0.968 80 E HN 0.769 nan 8.360 nan 0.000 0.451 81 S N -0.813 114.928 115.700 0.068 0.000 2.570 81 S HA 0.576 5.047 4.470 0.002 0.000 0.270 81 S C -0.700 173.783 174.600 -0.194 0.000 1.149 81 S CA -1.070 57.081 58.200 -0.082 0.000 0.837 81 S CB 1.136 64.282 63.200 -0.089 0.000 1.124 81 S HN 0.293 nan 8.310 nan 0.000 0.465 82 V N -0.402 119.172 119.914 -0.567 0.000 2.881 82 V HA 0.868 4.989 4.120 0.002 0.000 0.316 82 V C -1.405 173.992 176.094 -1.162 0.000 1.070 82 V CA -0.870 60.966 62.300 -0.774 0.000 0.976 82 V CB 0.600 31.935 31.823 -0.813 0.000 1.038 82 V HN 1.005 nan 8.190 nan 0.000 0.446 83 Y N -1.218 118.776 120.300 -0.510 0.000 2.581 83 Y HA 0.488 5.039 4.550 0.002 0.000 0.337 83 Y C -1.138 174.503 175.900 -0.432 0.000 1.108 83 Y CA -0.820 57.041 58.100 -0.399 0.000 1.033 83 Y CB 1.713 40.090 38.460 -0.138 0.000 1.318 83 Y HN 0.703 nan 8.280 nan 0.000 0.459 84 W N 3.810 125.130 121.300 0.032 0.000 2.387 84 W HA 0.477 5.137 4.660 0.001 0.000 0.310 84 W C -0.573 175.860 176.519 -0.143 0.000 1.181 84 W CA -0.545 56.757 57.345 -0.072 0.000 1.333 84 W CB 0.824 30.244 29.460 -0.068 0.000 1.286 84 W HN 0.202 nan 8.180 nan 0.000 0.455 85 L N 6.051 127.342 121.223 0.112 0.000 2.313 85 L HA 0.275 4.617 4.340 0.002 0.000 0.282 85 L C -0.355 176.394 176.870 -0.203 0.000 1.092 85 L CA 0.215 55.010 54.840 -0.075 0.000 0.831 85 L CB -0.103 41.927 42.059 -0.049 0.000 1.159 85 L HN 0.340 nan 8.230 nan 0.000 0.442 86 N N 6.201 124.576 118.700 -0.542 0.000 2.392 86 N HA 0.388 5.129 4.740 0.002 0.000 0.283 86 N C -1.489 173.574 175.510 -0.745 0.000 1.003 86 N CA -0.448 52.067 53.050 -0.891 0.000 0.892 86 N CB 2.420 39.759 38.487 -1.913 0.000 1.193 86 N HN 0.575 nan 8.380 nan 0.000 0.487 87 L N 2.477 123.491 121.223 -0.348 0.000 2.343 87 L HA 0.348 4.689 4.340 0.002 0.000 0.278 87 L C -0.862 176.039 176.870 0.052 0.000 0.996 87 L CA -0.563 54.238 54.840 -0.065 0.000 0.831 87 L CB 1.767 43.832 42.059 0.010 0.000 1.232 87 L HN 0.480 nan 8.230 nan 0.000 0.413 88 Q N 3.339 123.265 119.800 0.210 0.000 2.337 88 Q HA 0.386 4.727 4.340 0.002 0.000 0.266 88 Q C -1.318 174.746 176.000 0.106 0.000 1.023 88 Q CA -0.581 55.343 55.803 0.203 0.000 0.829 88 Q CB 1.955 30.883 28.738 0.316 0.000 1.306 88 Q HN 0.649 nan 8.270 nan 0.000 0.449 89 D N 2.849 123.305 120.400 0.095 0.000 2.269 89 D HA 0.408 5.049 4.640 0.002 0.000 0.244 89 D C -0.575 175.805 176.300 0.134 0.000 0.992 89 D CA -0.609 53.459 54.000 0.113 0.000 0.894 89 D CB 1.020 41.910 40.800 0.151 0.000 1.248 89 D HN 0.441 nan 8.370 nan 0.000 0.468 90 I N 1.149 121.798 120.570 0.132 0.000 2.464 90 I HA 0.257 4.428 4.170 0.002 0.000 0.277 90 I C -2.441 173.656 176.117 -0.033 0.000 1.040 90 I CA -2.192 59.133 61.300 0.042 0.000 1.153 90 I CB 0.433 38.415 38.000 -0.030 0.000 1.274 90 I HN 0.184 nan 8.210 nan 0.000 0.469 91 P HA 0.234 nan 4.420 nan 0.000 0.269 91 P C -2.487 174.616 177.300 -0.329 0.000 1.215 91 P CA -0.845 62.020 63.100 -0.393 0.000 0.780 91 P CB -0.318 31.300 31.700 -0.137 0.000 0.898 92 P HA 0.159 nan 4.420 nan 0.000 0.273 92 P C -0.264 176.945 177.300 -0.150 0.000 1.250 92 P CA -0.216 62.738 63.100 -0.244 0.000 0.793 92 P CB 0.143 31.695 31.700 -0.246 0.000 1.011 93 A N 0.871 123.629 122.820 -0.104 0.000 2.406 93 A HA 0.114 4.436 4.320 0.002 0.000 0.243 93 A C 1.090 178.636 177.584 -0.064 0.000 1.082 93 A CA -0.023 51.972 52.037 -0.071 0.000 0.786 93 A CB -0.581 18.387 19.000 -0.054 0.000 1.029 93 A HN 0.646 nan 8.150 nan 0.000 0.495 94 L N 0.439 121.634 121.223 -0.047 0.000 2.529 94 L HA 0.199 4.541 4.340 0.002 0.000 0.223 94 L C 2.170 179.022 176.870 -0.029 0.000 1.113 94 L CA 1.205 56.023 54.840 -0.037 0.000 0.861 94 L CB -0.572 41.470 42.059 -0.028 0.000 1.012 94 L HN 1.147 nan 8.230 nan 0.000 0.461 95 E N -0.288 119.896 120.200 -0.027 0.000 4.609 95 E HA -0.272 4.079 4.350 0.002 0.000 0.178 95 E C 0.951 177.542 176.600 -0.016 0.000 1.274 95 E CA 1.298 57.686 56.400 -0.021 0.000 2.344 95 E CB -2.084 27.604 29.700 -0.020 0.000 1.833 95 E HN 0.553 nan 8.360 nan 0.000 0.404 96 G N -0.784 108.007 108.800 -0.015 0.000 3.175 96 G HA2 0.651 4.612 3.960 0.002 0.000 0.255 96 G HA3 0.651 4.612 3.960 0.002 0.000 0.255 96 G C 0.446 175.340 174.900 -0.011 0.000 1.352 96 G CA 0.728 45.821 45.100 -0.011 0.000 1.037 96 G HN 1.537 nan 8.290 nan 0.000 0.556 97 S N -1.392 114.303 115.700 -0.008 0.000 2.572 97 S HA 0.670 5.141 4.470 0.002 0.000 0.279 97 S C 0.451 175.047 174.600 -0.006 0.000 1.341 97 S CA 0.359 58.555 58.200 -0.007 0.000 1.043 97 S CB 1.091 64.288 63.200 -0.005 0.000 0.887 97 S HN 2.116 nan 8.310 nan 0.000 0.516 98 G N 0.613 109.410 108.800 -0.005 0.000 2.327 98 G HA2 0.359 4.320 3.960 0.002 0.000 0.291 98 G HA3 0.359 4.320 3.960 0.002 0.000 0.291 98 G C -1.741 173.158 174.900 -0.002 0.000 1.290 98 G CA -1.054 44.044 45.100 -0.003 0.000 0.857 98 G HN 0.783 nan 8.290 nan 0.000 0.520 99 I N 1.470 122.041 120.570 0.002 0.000 2.355 99 I HA 0.582 4.753 4.170 0.002 0.000 0.288 99 I C 0.591 176.713 176.117 0.009 0.000 0.999 99 I CA -0.722 60.581 61.300 0.006 0.000 1.163 99 I CB 1.608 39.614 38.000 0.010 0.000 1.316 99 I HN 0.752 nan 8.210 nan 0.000 0.454 100 A N 6.747 129.571 122.820 0.006 0.000 2.306 100 A HA 0.783 5.105 4.320 0.002 0.000 0.314 100 A C -0.494 177.108 177.584 0.030 0.000 1.164 100 A CA -0.443 51.599 52.037 0.009 0.000 0.822 100 A CB 1.047 20.041 19.000 -0.010 0.000 1.130 100 A HN 0.464 nan 8.150 nan 0.000 0.496 101 V N 1.350 121.300 119.914 0.059 0.000 2.448 101 V HA 0.719 4.840 4.120 0.002 0.000 0.295 101 V C 0.366 176.535 176.094 0.123 0.000 1.025 101 V CA -0.271 62.077 62.300 0.079 0.000 0.859 101 V CB 1.120 32.992 31.823 0.082 0.000 0.988 101 V HN 1.220 nan 8.190 nan 0.000 0.431 102 A N 5.415 128.292 122.820 0.095 0.000 2.374 102 A HA 0.967 5.289 4.320 0.002 0.000 0.317 102 A C -1.101 176.529 177.584 0.077 0.000 1.094 102 A CA -0.645 51.459 52.037 0.112 0.000 0.765 102 A CB 1.416 20.467 19.000 0.085 0.000 1.268 102 A HN 0.797 nan 8.150 nan 0.000 0.438 103 L N 1.711 122.977 121.223 0.072 0.000 2.376 103 L HA 0.547 4.889 4.340 0.002 0.000 0.275 103 L C 0.139 177.034 176.870 0.042 0.000 0.987 103 L CA -0.399 54.464 54.840 0.038 0.000 0.828 103 L CB 1.894 43.958 42.059 0.009 0.000 1.249 103 L HN 0.841 nan 8.230 nan 0.000 0.409 104 R N 2.048 122.569 120.500 0.036 0.000 2.215 104 R HA 0.342 4.684 4.340 0.002 0.000 0.337 104 R C -0.456 175.839 176.300 -0.010 0.000 1.010 104 R CA -0.211 55.913 56.100 0.039 0.000 0.871 104 R CB 1.305 31.647 30.300 0.070 0.000 1.134 104 R HN 0.602 nan 8.270 nan 0.000 0.477 105 T N 2.723 117.262 114.554 -0.025 0.000 2.795 105 T HA 0.263 4.614 4.350 0.002 0.000 0.282 105 T C -0.590 174.055 174.700 -0.091 0.000 0.980 105 T CA -0.614 61.460 62.100 -0.044 0.000 1.012 105 T CB 0.886 69.745 68.868 -0.015 0.000 0.936 105 T HN 0.482 nan 8.240 nan 0.000 0.457 106 K N 5.015 125.351 120.400 -0.108 0.000 2.274 106 K HA 0.583 4.904 4.320 0.002 0.000 0.262 106 K C -1.131 175.467 176.600 -0.004 0.000 0.961 106 K CA -0.708 55.489 56.287 -0.149 0.000 0.833 106 K CB 0.953 33.237 32.500 -0.359 0.000 1.102 106 K HN 0.627 nan 8.250 nan 0.000 0.436 107 L N 2.707 124.002 121.223 0.119 0.000 2.323 107 L HA 0.505 4.847 4.340 0.002 0.000 0.265 107 L C -0.319 176.744 176.870 0.322 0.000 1.012 107 L CA -1.090 53.880 54.840 0.217 0.000 0.820 107 L CB 1.828 44.002 42.059 0.192 0.000 1.334 107 L HN 0.364 nan 8.230 nan 0.000 0.427 108 K N 1.820 122.344 120.400 0.207 0.000 2.258 108 K HA 0.456 4.777 4.320 0.002 0.000 0.284 108 K C -1.108 175.397 176.600 -0.158 0.000 1.051 108 K CA -0.544 55.670 56.287 -0.121 0.000 0.923 108 K CB 1.347 33.684 32.500 -0.271 0.000 1.046 108 K HN 0.226 nan 8.250 nan 0.000 0.474 109 L N 5.006 126.055 121.223 -0.291 0.000 2.294 109 L HA 0.425 4.767 4.340 0.002 0.000 0.283 109 L C -1.502 175.233 176.870 -0.225 0.000 1.015 109 L CA -0.261 54.497 54.840 -0.136 0.000 0.831 109 L CB 0.294 42.282 42.059 -0.117 0.000 1.217 109 L HN 0.373 nan 8.230 nan 0.000 0.420 110 F N 4.930 124.925 119.950 0.076 0.000 2.408 110 F HA 0.358 4.886 4.527 0.001 0.000 0.344 110 F C -0.487 175.442 175.800 0.214 0.000 1.112 110 F CA -0.226 57.830 58.000 0.093 0.000 1.096 110 F CB 0.980 39.998 39.000 0.030 0.000 1.129 110 F HN 0.416 nan 8.300 nan 0.000 0.486 111 Y N 4.005 124.493 120.300 0.312 0.000 2.331 111 Y HA 0.467 5.018 4.550 0.002 0.000 0.338 111 Y C -0.354 175.693 175.900 0.244 0.000 0.976 111 Y CA -1.221 57.073 58.100 0.323 0.000 1.137 111 Y CB 0.815 39.518 38.460 0.405 0.000 1.172 111 Y HN 0.590 nan 8.280 nan 0.000 0.478 112 R N 8.509 128.805 120.500 -0.340 0.000 2.247 112 R HA 0.444 4.785 4.340 0.002 0.000 0.329 112 R C -2.820 173.151 176.300 -0.549 0.000 1.014 112 R CA -2.094 53.824 56.100 -0.303 0.000 0.907 112 R CB 0.662 30.905 30.300 -0.094 0.000 1.146 112 R HN 0.448 nan 8.270 nan 0.000 0.499 113 P HA -0.088 nan 4.420 nan 0.000 0.267 113 P C -0.294 176.928 177.300 -0.131 0.000 1.201 113 P CA 0.213 63.161 63.100 -0.253 0.000 0.775 113 P CB 0.610 32.285 31.700 -0.041 0.000 0.854 114 K N 1.643 122.015 120.400 -0.046 0.000 2.360 114 K HA -0.083 4.238 4.320 0.002 0.000 0.201 114 K C 1.522 178.116 176.600 -0.010 0.000 1.046 114 K CA 1.419 57.696 56.287 -0.016 0.000 0.945 114 K CB -0.692 31.820 32.500 0.021 0.000 0.750 114 K HN 0.322 nan 8.250 nan 0.000 0.464 115 A N 2.024 124.834 122.820 -0.017 0.000 2.066 115 A HA 0.011 4.333 4.320 0.002 0.000 0.218 115 A C 1.785 179.360 177.584 -0.015 0.000 1.157 115 A CA 0.765 52.792 52.037 -0.016 0.000 0.670 115 A CB -0.405 18.580 19.000 -0.025 0.000 0.804 115 A HN 0.438 nan 8.150 nan 0.000 0.453 116 L N -3.324 117.886 121.223 -0.022 0.000 3.218 116 L HA 0.446 4.788 4.340 0.002 0.000 0.279 116 L C 1.007 177.952 176.870 0.124 0.000 1.287 116 L CA -0.254 54.611 54.840 0.042 0.000 1.024 116 L CB -0.092 41.891 42.059 -0.127 0.000 1.409 116 L HN 0.046 nan 8.230 nan 0.000 0.580 117 L N 0.830 122.082 121.223 0.049 0.000 2.044 117 L HA -0.063 4.278 4.340 0.002 0.000 0.205 117 L C 3.235 180.125 176.870 0.034 0.000 1.075 117 L CA 1.949 56.809 54.840 0.032 0.000 0.747 117 L CB -0.466 41.594 42.059 0.003 0.000 0.903 117 L HN 0.612 nan 8.230 nan 0.000 0.435 118 E N 0.570 120.790 120.200 0.034 0.000 2.072 118 E HA 0.007 4.359 4.350 0.002 0.000 0.191 118 E C 1.564 178.176 176.600 0.020 0.000 0.985 118 E CA 0.900 57.313 56.400 0.021 0.000 0.801 118 E CB -1.221 28.490 29.700 0.019 0.000 0.750 118 E HN 0.540 nan 8.360 nan 0.000 0.452 119 G N -0.617 108.223 108.800 0.068 0.000 2.379 119 G HA2 0.212 4.173 3.960 0.002 0.000 0.287 119 G HA3 0.212 4.173 3.960 0.002 0.000 0.287 119 G C 0.321 175.157 174.900 -0.107 0.000 1.422 119 G CA 0.467 45.611 45.100 0.073 0.000 1.081 119 G HN 0.929 nan 8.290 nan 0.000 0.569 120 R N -3.296 116.936 120.500 -0.447 0.000 1.654 120 R HA 0.165 4.506 4.340 0.002 0.000 0.396 120 R C 0.317 176.382 176.300 -0.393 0.000 1.258 120 R CA 2.520 58.128 56.100 -0.821 0.000 1.036 120 R CB -1.195 28.647 30.300 -0.764 0.000 3.126 120 R HN 1.705 nan 8.270 nan 0.000 0.490 121 K N 1.805 121.961 120.400 -0.407 0.000 2.990 121 K HA 0.227 4.548 4.320 0.002 0.000 0.294 121 K C 1.083 177.272 176.600 -0.685 0.000 2.999 121 K CA 0.245 56.346 56.287 -0.309 0.000 1.605 121 K CB -1.008 31.397 32.500 -0.159 0.000 3.210 121 K HN 1.098 nan 8.250 nan 0.000 0.293 122 G N 1.140 109.552 108.800 -0.646 0.000 3.591 122 G HA2 0.484 4.445 3.960 0.002 0.000 0.282 122 G HA3 0.484 4.445 3.960 0.002 0.000 0.282 122 G C 1.146 175.654 174.900 -0.654 0.000 1.238 122 G CA 1.303 45.809 45.100 -0.989 0.000 0.993 122 G HN 1.290 nan 8.290 nan 0.000 0.542 123 A N 0.191 122.680 122.820 -0.551 0.000 2.167 123 A HA 0.163 4.484 4.320 0.002 0.000 0.214 123 A C 1.951 179.406 177.584 -0.215 0.000 1.151 123 A CA 1.027 52.937 52.037 -0.211 0.000 0.735 123 A CB 0.033 18.954 19.000 -0.131 0.000 0.802 123 A HN 0.332 nan 8.150 nan 0.000 0.467 124 E N 0.902 120.737 120.200 -0.608 0.000 2.204 124 E HA -0.065 4.287 4.350 0.002 0.000 0.194 124 E C 0.607 176.972 176.600 -0.391 0.000 0.989 124 E CA 0.645 56.586 56.400 -0.765 0.000 0.824 124 E CB -0.061 29.211 29.700 -0.714 0.000 0.756 124 E HN 0.765 nan 8.360 nan 0.000 0.477 125 E N -1.076 118.964 120.200 -0.266 0.000 2.410 125 E HA 0.239 4.590 4.350 0.002 0.000 0.255 125 E C 1.103 177.656 176.600 -0.078 0.000 1.194 125 E CA 0.325 56.669 56.400 -0.093 0.000 0.955 125 E CB 0.215 29.895 29.700 -0.034 0.000 0.988 125 E HN 0.206 nan 8.360 nan 0.000 0.461 126 G N 0.603 109.389 108.800 -0.023 0.000 2.257 126 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 126 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 126 G C 0.343 175.254 174.900 0.019 0.000 0.984 126 G CA 0.194 45.298 45.100 0.007 0.000 0.626 126 G HN 0.466 nan 8.290 nan 0.000 0.540 127 I N 2.383 122.942 120.570 -0.018 0.000 2.587 127 I HA 0.144 4.316 4.170 0.002 0.000 0.284 127 I C 0.978 177.118 176.117 0.039 0.000 1.134 127 I CA 0.161 61.469 61.300 0.013 0.000 1.410 127 I CB 0.728 38.684 38.000 -0.073 0.000 1.392 127 I HN 0.123 nan 8.210 nan 0.000 0.545 128 S N 6.473 122.213 115.700 0.067 0.000 2.614 128 S HA 0.482 4.954 4.470 0.002 0.000 0.265 128 S C -0.390 174.247 174.600 0.060 0.000 1.303 128 S CA -0.461 57.772 58.200 0.055 0.000 1.000 128 S CB 1.272 64.503 63.200 0.052 0.000 0.935 128 S HN 0.332 nan 8.310 nan 0.000 0.551 129 L N 2.182 123.431 121.223 0.043 0.000 2.406 129 L HA 0.454 4.795 4.340 0.002 0.000 0.272 129 L C -0.896 175.994 176.870 0.033 0.000 0.980 129 L CA 0.081 54.943 54.840 0.038 0.000 0.831 129 L CB 1.479 43.553 42.059 0.024 0.000 1.253 129 L HN 0.685 nan 8.230 nan 0.000 0.406 130 Q N 1.843 121.665 119.800 0.036 0.000 2.433 130 Q HA 0.691 5.032 4.340 0.002 0.000 0.279 130 Q C -1.018 174.998 176.000 0.026 0.000 1.105 130 Q CA -0.911 54.910 55.803 0.031 0.000 0.815 130 Q CB 2.492 31.251 28.738 0.035 0.000 1.403 130 Q HN 0.566 nan 8.270 nan 0.000 0.435 131 S N 0.541 116.254 115.700 0.021 0.000 2.565 131 S HA 0.624 5.095 4.470 0.002 0.000 0.290 131 S C -0.704 173.907 174.600 0.018 0.000 1.150 131 S CA -0.642 57.569 58.200 0.018 0.000 1.058 131 S CB 0.908 64.116 63.200 0.014 0.000 1.032 131 S HN 0.299 nan 8.310 nan 0.000 0.510 132 R N 1.552 122.062 120.500 0.017 0.000 2.778 132 R HA 0.504 4.846 4.340 0.002 0.000 0.277 132 R C -2.202 174.106 176.300 0.013 0.000 0.977 132 R CA -2.281 53.829 56.100 0.016 0.000 0.950 132 R CB 0.192 30.504 30.300 0.018 0.000 1.165 132 R HN 0.271 nan 8.270 nan 0.000 0.474 133 P HA -0.024 nan 4.420 nan 0.000 0.236 133 P C -0.029 177.277 177.300 0.010 0.000 1.172 133 P CA 0.729 63.835 63.100 0.010 0.000 0.759 133 P CB 0.360 32.066 31.700 0.010 0.000 0.843 134 D N -1.044 119.362 120.400 0.012 0.000 2.249 134 D HA 0.024 4.665 4.640 0.002 0.000 0.205 134 D C 1.828 178.134 176.300 0.010 0.000 0.962 134 D CA 1.397 55.404 54.000 0.011 0.000 0.860 134 D CB -0.177 40.631 40.800 0.013 0.000 0.955 134 D HN 0.151 nan 8.370 nan 0.000 0.505 135 G N 0.335 109.141 108.800 0.010 0.000 2.213 135 G HA2 -0.281 3.680 3.960 0.002 0.000 0.236 135 G HA3 -0.281 3.680 3.960 0.002 0.000 0.236 135 G C 0.416 175.322 174.900 0.010 0.000 0.991 135 G CA 0.029 45.134 45.100 0.009 0.000 0.629 135 G HN 0.350 nan 8.290 nan 0.000 0.517 136 R N 1.106 121.613 120.500 0.012 0.000 2.539 136 R HA 0.535 4.877 4.340 0.002 0.000 0.275 136 R C 0.490 176.799 176.300 0.015 0.000 1.077 136 R CA 0.576 56.684 56.100 0.013 0.000 1.097 136 R CB 0.813 31.122 30.300 0.016 0.000 1.018 136 R HN 0.373 nan 8.270 nan 0.000 0.483 137 T N 0.255 114.817 114.554 0.015 0.000 2.823 137 T HA 0.510 4.861 4.350 0.002 0.000 0.279 137 T C -0.071 174.643 174.700 0.023 0.000 0.998 137 T CA -0.962 61.148 62.100 0.018 0.000 0.994 137 T CB 1.064 69.939 68.868 0.013 0.000 0.960 137 T HN 0.229 nan 8.240 nan 0.000 0.448 138 M N 3.840 123.461 119.600 0.034 0.000 2.294 138 M HA 0.428 4.909 4.480 0.002 0.000 0.335 138 M C -0.840 175.501 176.300 0.069 0.000 1.079 138 M CA -1.091 54.240 55.300 0.051 0.000 0.982 138 M CB 1.425 34.062 32.600 0.061 0.000 1.651 138 M HN 0.681 nan 8.290 nan 0.000 0.437 139 L N 4.702 125.972 121.223 0.079 0.000 2.278 139 L HA 0.424 4.765 4.340 0.002 0.000 0.287 139 L C -0.935 176.119 176.870 0.308 0.000 1.072 139 L CA -0.046 54.864 54.840 0.117 0.000 0.819 139 L CB 0.536 42.586 42.059 -0.014 0.000 1.176 139 L HN 0.472 nan 8.230 nan 0.000 0.435 140 V N 4.719 124.796 119.914 0.271 0.000 2.378 140 V HA 0.319 4.441 4.120 0.002 0.000 0.288 140 V C 0.114 176.320 176.094 0.186 0.000 1.016 140 V CA -0.887 61.551 62.300 0.231 0.000 0.840 140 V CB 1.389 33.277 31.823 0.109 0.000 0.994 140 V HN 0.719 nan 8.190 nan 0.000 0.431 141 N N 3.677 122.366 118.700 -0.019 0.000 2.498 141 N HA -0.006 4.735 4.740 0.002 0.000 0.277 141 N C 1.125 176.617 175.510 -0.031 0.000 1.208 141 N CA 0.240 53.232 53.050 -0.098 0.000 1.029 141 N CB 0.659 38.773 38.487 -0.623 0.000 1.403 141 N HN 0.854 nan 8.380 nan 0.000 0.500 142 T N -0.885 113.698 114.554 0.048 0.000 3.366 142 T HA 0.078 4.429 4.350 0.002 0.000 0.249 142 T C 0.727 175.453 174.700 0.044 0.000 1.028 142 T CA -0.423 61.694 62.100 0.028 0.000 0.938 142 T CB -0.624 68.264 68.868 0.033 0.000 1.046 142 T HN 0.397 nan 8.240 nan 0.000 0.587 143 T N -1.685 112.920 114.554 0.085 0.000 2.924 143 T HA 0.560 4.911 4.350 0.002 0.000 0.291 143 T C -2.467 172.214 174.700 -0.032 0.000 1.045 143 T CA -2.049 60.116 62.100 0.109 0.000 1.015 143 T CB 2.056 71.131 68.868 0.345 0.000 1.103 143 T HN -0.236 nan 8.240 nan 0.000 0.496 144 P HA 0.115 nan 4.420 nan 0.000 0.230 144 P C -0.619 176.343 177.300 -0.564 0.000 1.158 144 P CA 0.670 63.518 63.100 -0.420 0.000 0.769 144 P CB -0.222 31.099 31.700 -0.631 0.000 0.807 145 Y N -1.001 119.129 120.300 -0.284 0.000 2.496 145 Y HA 0.403 4.954 4.550 0.003 0.000 0.331 145 Y C 0.999 176.395 175.900 -0.839 0.000 1.140 145 Y CA -1.334 56.448 58.100 -0.529 0.000 1.166 145 Y CB 0.781 38.878 38.460 -0.606 0.000 1.249 145 Y HN -0.334 nan 8.280 nan 0.000 0.479 146 I N 2.579 122.856 120.570 -0.488 0.000 2.365 146 I HA 0.269 4.440 4.170 0.002 0.000 0.291 146 I C -1.049 174.753 176.117 -0.525 0.000 1.004 146 I CA -0.262 60.799 61.300 -0.398 0.000 1.311 146 I CB 0.529 38.492 38.000 -0.062 0.000 1.401 146 I HN 0.352 nan 8.210 nan 0.000 0.491 147 F N 3.929 123.957 119.950 0.130 0.000 2.495 147 F HA 0.630 5.158 4.527 0.001 0.000 0.327 147 F C 0.329 176.216 175.800 0.144 0.000 1.103 147 F CA -0.879 57.198 58.000 0.128 0.000 0.949 147 F CB 1.726 40.841 39.000 0.191 0.000 1.142 147 F HN 0.404 nan 8.300 nan 0.000 0.457 148 A N 4.701 127.678 122.820 0.262 0.000 2.341 148 A HA 0.646 4.968 4.320 0.002 0.000 0.326 148 A C -0.558 177.124 177.584 0.163 0.000 1.402 148 A CA -0.439 51.708 52.037 0.184 0.000 0.957 148 A CB -0.429 18.639 19.000 0.114 0.000 1.151 148 A HN 0.760 nan 8.150 nan 0.000 0.533 149 I N 3.584 124.235 120.570 0.135 0.000 2.291 149 I HA 0.193 4.365 4.170 0.002 0.000 0.290 149 I C 1.577 177.715 176.117 0.035 0.000 1.050 149 I CA -0.263 61.078 61.300 0.068 0.000 1.245 149 I CB 1.400 39.395 38.000 -0.007 0.000 1.405 149 I HN 0.744 nan 8.210 nan 0.000 0.478 150 G N 4.500 113.324 108.800 0.039 0.000 2.480 150 G HA2 -0.093 3.869 3.960 0.002 0.000 0.216 150 G HA3 -0.093 3.869 3.960 0.002 0.000 0.216 150 G C 0.557 175.459 174.900 0.003 0.000 1.200 150 G CA 0.531 45.645 45.100 0.023 0.000 0.782 150 G HN 0.542 nan 8.290 nan 0.000 0.554 151 S N -1.400 114.297 115.700 -0.006 0.000 2.607 151 S HA 0.623 5.094 4.470 0.002 0.000 0.273 151 S C -1.628 172.954 174.600 -0.030 0.000 1.148 151 S CA -0.680 57.508 58.200 -0.019 0.000 0.833 151 S CB 2.121 65.311 63.200 -0.017 0.000 1.130 151 S HN 0.081 nan 8.310 nan 0.000 0.470 152 L N 1.908 123.109 121.223 -0.037 0.000 2.322 152 L HA 0.661 5.002 4.340 0.002 0.000 0.279 152 L C -1.066 175.785 176.870 -0.031 0.000 1.036 152 L CA -0.338 54.477 54.840 -0.041 0.000 0.807 152 L CB 0.918 42.947 42.059 -0.051 0.000 1.226 152 L HN 0.444 nan 8.230 nan 0.000 0.433 153 L N 2.521 123.727 121.223 -0.029 0.000 2.386 153 L HA 0.460 4.802 4.340 0.002 0.000 0.271 153 L C 0.008 176.865 176.870 -0.022 0.000 0.993 153 L CA -0.652 54.172 54.840 -0.026 0.000 0.819 153 L CB 1.630 43.672 42.059 -0.029 0.000 1.294 153 L HN 0.720 nan 8.230 nan 0.000 0.414 154 D N 1.381 121.769 120.400 -0.020 0.000 2.358 154 D HA 0.170 4.812 4.640 0.002 0.000 0.287 154 D C 1.126 177.416 176.300 -0.017 0.000 1.181 154 D CA 0.067 54.058 54.000 -0.016 0.000 1.103 154 D CB -0.172 40.619 40.800 -0.014 0.000 1.168 154 D HN 0.505 nan 8.370 nan 0.000 0.552 155 G N -2.269 106.522 108.800 -0.015 0.000 3.318 155 G HA2 0.325 4.287 3.960 0.002 0.000 0.230 155 G HA3 0.325 4.287 3.960 0.002 0.000 0.230 155 G C 0.697 175.586 174.900 -0.020 0.000 1.317 155 G CA 0.868 45.959 45.100 -0.016 0.000 1.197 155 G HN 1.049 nan 8.290 nan 0.000 0.514 156 N N -1.990 116.696 118.700 -0.023 0.000 2.465 156 N HA 0.030 4.772 4.740 0.002 0.000 0.267 156 N C 1.310 176.805 175.510 -0.026 0.000 1.574 156 N CA 0.447 53.481 53.050 -0.026 0.000 3.098 156 N CB -0.872 37.601 38.487 -0.023 0.000 1.618 156 N HN 0.788 nan 8.380 nan 0.000 1.151 157 G N 0.119 108.906 108.800 -0.022 0.000 2.621 157 G HA2 0.676 4.637 3.960 0.002 0.000 0.271 157 G HA3 0.676 4.637 3.960 0.002 0.000 0.271 157 G C 0.310 175.198 174.900 -0.021 0.000 1.236 157 G CA 1.341 46.428 45.100 -0.021 0.000 0.958 157 G HN 1.428 nan 8.290 nan 0.000 0.512 158 K N -0.316 120.073 120.400 -0.020 0.000 2.245 158 K HA 0.867 5.188 4.320 0.002 0.000 0.234 158 K C 0.074 176.664 176.600 -0.017 0.000 1.021 158 K CA -0.704 55.571 56.287 -0.020 0.000 0.898 158 K CB 1.402 33.891 32.500 -0.020 0.000 1.163 158 K HN 1.127 nan 8.250 nan 0.000 0.459 159 K N -1.414 118.975 120.400 -0.018 0.000 2.598 159 K HA 0.640 4.961 4.320 0.002 0.000 0.271 159 K C 0.681 177.270 176.600 -0.017 0.000 0.947 159 K CA 0.224 56.501 56.287 -0.016 0.000 0.854 159 K CB -0.552 31.938 32.500 -0.016 0.000 1.401 159 K HN 2.181 nan 8.250 nan 0.000 0.415 160 I N -0.499 120.063 120.570 -0.013 0.000 4.908 160 I HA 0.008 4.180 4.170 0.002 0.000 0.038 160 I C 0.879 176.988 176.117 -0.014 0.000 0.635 160 I CA 2.526 63.818 61.300 -0.013 0.000 0.200 160 I CB -2.371 35.621 38.000 -0.014 0.000 0.317 160 I HN 2.639 nan 8.210 nan 0.000 0.150 161 A N -0.192 122.618 122.820 -0.018 0.000 1.736 161 A HA 0.474 4.795 4.320 0.002 0.000 0.241 161 A C 0.508 178.088 177.584 -0.007 0.000 1.265 161 A CA 1.202 53.228 52.037 -0.018 0.000 0.638 161 A CB -2.464 16.524 19.000 -0.019 0.000 1.317 161 A HN 3.032 nan 8.150 nan 0.000 0.231 162 T N 2.604 117.155 114.554 -0.004 0.000 2.656 162 T HA 0.369 4.720 4.350 0.002 0.000 0.263 162 T C 1.778 176.481 174.700 0.006 0.000 1.017 162 T CA 2.113 64.214 62.100 0.002 0.000 1.216 162 T CB -0.936 67.936 68.868 0.006 0.000 0.989 162 T HN 2.300 nan 8.240 nan 0.000 0.507 163 D N 4.033 124.436 120.400 0.006 0.000 3.965 163 D HA -0.369 4.272 4.640 0.002 0.000 0.448 163 D C 1.404 177.710 176.300 0.011 0.000 0.565 163 D CA 2.145 56.150 54.000 0.008 0.000 1.052 163 D CB -1.052 39.754 40.800 0.010 0.000 0.319 163 D HN 0.610 nan 8.370 nan 0.000 0.258 164 N N 0.458 119.167 118.700 0.015 0.000 2.348 164 N HA 0.350 5.092 4.740 0.002 0.000 0.183 164 N C 2.111 177.636 175.510 0.024 0.000 1.094 164 N CA 1.461 54.523 53.050 0.020 0.000 0.885 164 N CB -0.121 38.380 38.487 0.024 0.000 1.065 164 N HN 0.789 nan 8.380 nan 0.000 0.472 165 G N 0.790 109.603 108.800 0.022 0.000 2.812 165 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 165 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 165 G C 1.461 176.377 174.900 0.026 0.000 1.287 165 G CA 2.062 47.177 45.100 0.025 0.000 0.796 165 G HN 0.260 nan 8.290 nan 0.000 0.649 166 T N 0.667 115.230 114.554 0.015 0.000 2.708 166 T HA -0.118 4.233 4.350 0.002 0.000 0.266 166 T C 2.641 177.341 174.700 0.001 0.000 1.037 166 T CA 2.021 64.124 62.100 0.005 0.000 1.146 166 T CB -0.766 68.094 68.868 -0.013 0.000 0.865 166 T HN 0.370 nan 8.240 nan 0.000 0.435 167 T N 2.271 116.827 114.554 0.002 0.000 2.721 167 T HA -0.174 4.178 4.350 0.002 0.000 0.268 167 T C 2.090 176.806 174.700 0.027 0.000 1.038 167 T CA 1.139 63.242 62.100 0.006 0.000 1.145 167 T CB -0.240 68.634 68.868 0.011 0.000 0.858 167 T HN 0.311 nan 8.240 nan 0.000 0.459 168 Q N 0.774 120.599 119.800 0.041 0.000 2.062 168 Q HA 0.042 4.383 4.340 0.002 0.000 0.196 168 Q C 2.891 178.942 176.000 0.085 0.000 0.967 168 Q CA 1.767 57.608 55.803 0.063 0.000 0.832 168 Q CB -0.683 28.093 28.738 0.063 0.000 0.899 168 Q HN 0.690 nan 8.270 nan 0.000 0.442 169 K N 0.770 121.219 120.400 0.083 0.000 2.360 169 K HA -0.071 4.250 4.320 0.002 0.000 0.201 169 K C 1.818 178.508 176.600 0.150 0.000 1.046 169 K CA 1.048 57.409 56.287 0.122 0.000 0.945 169 K CB -0.477 32.093 32.500 0.116 0.000 0.750 169 K HN 0.097 nan 8.250 nan 0.000 0.464 170 L N -0.437 120.823 121.223 0.062 0.000 2.477 170 L HA 0.340 4.682 4.340 0.002 0.000 0.220 170 L C 1.931 178.845 176.870 0.073 0.000 1.106 170 L CA 0.685 55.514 54.840 -0.018 0.000 0.851 170 L CB 0.137 42.136 42.059 -0.100 0.000 0.994 170 L HN 0.326 nan 8.230 nan 0.000 0.462 171 L N -1.246 120.039 121.223 0.102 0.000 2.492 171 L HA 0.079 4.421 4.340 0.002 0.000 0.223 171 L C 0.987 177.959 176.870 0.171 0.000 1.132 171 L CA 0.438 55.351 54.840 0.122 0.000 0.850 171 L CB 0.070 42.190 42.059 0.101 0.000 0.966 171 L HN 0.226 nan 8.230 nan 0.000 0.454 172 M N -0.284 119.434 119.600 0.198 0.000 2.720 172 M HA 0.239 4.721 4.480 0.002 0.000 0.250 172 M C -1.120 175.343 176.300 0.270 0.000 1.280 172 M CA -0.616 54.813 55.300 0.215 0.000 0.579 172 M CB 0.847 33.541 32.600 0.157 0.000 1.469 172 M HN -0.176 nan 8.290 nan 0.000 0.416 173 F N 3.915 123.942 119.950 0.127 0.000 2.490 173 F HA 0.318 4.847 4.527 0.002 0.000 0.357 173 F C -0.091 175.775 175.800 0.111 0.000 1.166 173 F CA -0.072 58.013 58.000 0.141 0.000 1.116 173 F CB 0.347 39.478 39.000 0.219 0.000 1.171 173 F HN 0.361 nan 8.300 nan 0.000 0.576 174 M N 7.289 126.826 119.600 -0.105 0.000 2.255 174 M HA 0.259 4.740 4.480 0.002 0.000 0.336 174 M C -2.158 173.950 176.300 -0.320 0.000 1.135 174 M CA -2.253 52.941 55.300 -0.176 0.000 1.145 174 M CB 0.348 32.881 32.600 -0.112 0.000 1.473 174 M HN 0.233 nan 8.290 nan 0.000 0.462 175 P HA 0.078 nan 4.420 nan 0.000 0.260 175 P C 0.769 177.956 177.300 -0.189 0.000 1.185 175 P CA 1.133 64.107 63.100 -0.210 0.000 0.763 175 P CB 0.176 31.775 31.700 -0.169 0.000 0.776 176 G N 2.236 110.921 108.800 -0.192 0.000 2.176 176 G HA2 -0.189 3.772 3.960 0.002 0.000 0.232 176 G HA3 -0.189 3.772 3.960 0.002 0.000 0.232 176 G C -0.064 174.754 174.900 -0.136 0.000 0.986 176 G CA -0.386 44.637 45.100 -0.129 0.000 0.643 176 G HN 0.467 nan 8.290 nan 0.000 0.522 177 D N 1.289 121.530 120.400 -0.265 0.000 2.345 177 D HA 0.529 5.170 4.640 0.002 0.000 0.247 177 D C 0.556 176.873 176.300 0.028 0.000 1.108 177 D CA 0.379 54.280 54.000 -0.164 0.000 0.894 177 D CB 0.803 41.462 40.800 -0.235 0.000 1.203 177 D HN 0.495 nan 8.370 nan 0.000 0.430 178 E N 0.227 120.529 120.200 0.170 0.000 2.212 178 E HA 0.626 4.978 4.350 0.002 0.000 0.268 178 E C -1.074 175.675 176.600 0.248 0.000 0.902 178 E CA -0.985 55.547 56.400 0.220 0.000 0.779 178 E CB 2.128 31.897 29.700 0.115 0.000 1.172 178 E HN 0.076 nan 8.360 nan 0.000 0.409 179 V N 1.667 121.700 119.914 0.199 0.000 2.817 179 V HA 0.168 4.290 4.120 0.002 0.000 0.303 179 V C -0.534 175.587 176.094 0.044 0.000 1.151 179 V CA -1.087 61.269 62.300 0.093 0.000 0.929 179 V CB 1.621 33.452 31.823 0.014 0.000 1.030 179 V HN 0.680 nan 8.190 nan 0.000 0.427 180 Q N 2.867 122.686 119.800 0.032 0.000 2.311 180 Q HA 0.552 4.894 4.340 0.002 0.000 0.272 180 Q C -0.645 175.354 176.000 -0.002 0.000 1.012 180 Q CA -0.124 55.690 55.803 0.018 0.000 0.891 180 Q CB 1.472 30.221 28.738 0.019 0.000 1.201 180 Q HN 0.976 nan 8.270 nan 0.000 0.391 181 V N -0.964 118.947 119.914 -0.005 0.000 3.007 181 V HA 0.774 4.895 4.120 0.002 0.000 0.311 181 V C -0.500 175.589 176.094 -0.009 0.000 1.120 181 V CA -0.742 61.547 62.300 -0.018 0.000 0.980 181 V CB 0.939 32.741 31.823 -0.035 0.000 1.033 181 V HN 0.847 nan 8.190 nan 0.000 0.429 182 K N 1.271 121.664 120.400 -0.012 0.000 2.489 182 K HA 0.443 4.765 4.320 0.002 0.000 0.278 182 K C 1.408 178.004 176.600 -0.007 0.000 1.000 182 K CA 0.418 56.701 56.287 -0.007 0.000 1.012 182 K CB -0.140 32.355 32.500 -0.009 0.000 0.903 182 K HN 1.990 nan 8.250 nan 0.000 0.485 183 G N 1.087 109.885 108.800 -0.003 0.000 2.527 183 G HA2 -0.232 3.730 3.960 0.002 0.000 0.219 183 G HA3 -0.232 3.730 3.960 0.002 0.000 0.219 183 G C 0.974 175.872 174.900 -0.003 0.000 1.117 183 G CA 0.871 45.970 45.100 -0.001 0.000 0.759 183 G HN 0.918 nan 8.290 nan 0.000 0.556 184 N N 0.398 119.095 118.700 -0.006 0.000 2.421 184 N HA 0.031 4.773 4.740 0.002 0.000 0.201 184 N C -0.023 175.482 175.510 -0.010 0.000 1.198 184 N CA -0.184 52.862 53.050 -0.007 0.000 0.838 184 N CB 0.032 38.515 38.487 -0.008 0.000 1.011 184 N HN 0.052 nan 8.380 nan 0.000 0.463 185 V N 1.374 121.282 119.914 -0.011 0.000 2.461 185 V HA 0.144 4.265 4.120 0.002 0.000 0.275 185 V C 1.334 177.422 176.094 -0.010 0.000 1.047 185 V CA -0.436 61.855 62.300 -0.015 0.000 0.955 185 V CB 1.430 33.240 31.823 -0.022 0.000 0.988 185 V HN 0.272 nan 8.190 nan 0.000 0.471 186 V N 0.962 120.870 119.914 -0.009 0.000 3.480 186 V HA 0.631 4.752 4.120 0.002 0.000 0.263 186 V C 0.326 176.421 176.094 0.001 0.000 1.442 186 V CA 0.780 63.078 62.300 -0.003 0.000 1.053 186 V CB -0.223 31.597 31.823 -0.004 0.000 0.846 186 V HN 0.816 nan 8.190 nan 0.000 0.440 187 K N 0.401 120.798 120.400 -0.005 0.000 2.536 187 K HA 0.905 5.227 4.320 0.002 0.000 0.269 187 K C -0.850 175.746 176.600 -0.005 0.000 0.965 187 K CA -0.068 56.221 56.287 0.003 0.000 0.860 187 K CB 1.770 34.265 32.500 -0.008 0.000 1.423 187 K HN 1.516 nan 8.250 nan 0.000 0.438 188 V N -1.291 118.632 119.914 0.015 0.000 2.709 188 V HA 0.697 4.818 4.120 0.002 0.000 0.308 188 V C -1.132 174.982 176.094 0.032 0.000 1.062 188 V CA -0.878 61.426 62.300 0.006 0.000 0.901 188 V CB 1.925 33.738 31.823 -0.017 0.000 1.003 188 V HN 0.811 nan 8.190 nan 0.000 0.425 189 D N 3.004 123.408 120.400 0.008 0.000 2.365 189 D HA 0.512 5.154 4.640 0.002 0.000 0.237 189 D C -0.220 176.114 176.300 0.058 0.000 1.190 189 D CA 0.806 54.810 54.000 0.007 0.000 0.867 189 D CB 1.218 42.008 40.800 -0.016 0.000 1.050 189 D HN 0.878 nan 8.370 nan 0.000 0.491 190 S N 3.242 119.019 115.700 0.128 0.000 2.536 190 S HA 0.532 5.004 4.470 0.002 0.000 0.298 190 S C -0.790 173.919 174.600 0.182 0.000 1.083 190 S CA -0.854 57.455 58.200 0.181 0.000 0.995 190 S CB 0.644 63.997 63.200 0.255 0.000 1.058 190 S HN 0.294 nan 8.310 nan 0.000 0.488 191 L N 4.835 126.145 121.223 0.145 0.000 2.416 191 L HA 0.340 4.682 4.340 0.002 0.000 0.272 191 L C 0.706 177.654 176.870 0.130 0.000 1.161 191 L CA 0.281 55.188 54.840 0.112 0.000 0.845 191 L CB 0.336 42.436 42.059 0.068 0.000 1.119 191 L HN 0.856 nan 8.230 nan 0.000 0.464 192 N N 0.722 119.496 118.700 0.123 0.000 2.566 192 N HA 0.147 4.888 4.740 0.002 0.000 0.299 192 N C 0.339 175.889 175.510 0.065 0.000 1.277 192 N CA -0.521 52.602 53.050 0.121 0.000 0.965 192 N CB 0.187 38.772 38.487 0.164 0.000 1.142 192 N HN 0.399 nan 8.380 nan 0.000 0.596 193 D N -1.538 118.908 120.400 0.077 0.000 2.218 193 D HA -0.106 4.535 4.640 0.002 0.000 0.204 193 D C 0.397 176.682 176.300 -0.025 0.000 0.976 193 D CA 1.288 55.289 54.000 0.002 0.000 0.853 193 D CB -0.226 40.582 40.800 0.014 0.000 0.939 193 D HN 0.500 nan 8.370 nan 0.000 0.481 194 Y N -0.367 119.909 120.300 -0.040 0.000 2.470 194 Y HA 0.312 4.862 4.550 -0.000 0.000 0.284 194 Y C 1.671 177.551 175.900 -0.033 0.000 1.188 194 Y CA 0.091 58.169 58.100 -0.037 0.000 1.269 194 Y CB 0.349 38.794 38.460 -0.025 0.000 1.094 194 Y HN -0.027 nan 8.280 nan 0.000 0.518 195 G N -0.091 108.753 108.800 0.074 0.000 2.160 195 G HA2 -0.195 3.767 3.960 0.002 0.000 0.244 195 G HA3 -0.195 3.767 3.960 0.002 0.000 0.244 195 G C -0.109 174.824 174.900 0.055 0.000 1.022 195 G CA 0.304 45.427 45.100 0.038 0.000 0.741 195 G HN 0.573 nan 8.290 nan 0.000 0.508 196 E N 0.109 120.354 120.200 0.075 0.000 2.158 196 E HA 0.773 5.124 4.350 0.002 0.000 0.271 196 E C 0.417 177.047 176.600 0.050 0.000 0.911 196 E CA -0.735 55.696 56.400 0.052 0.000 0.767 196 E CB 1.066 30.791 29.700 0.041 0.000 1.120 196 E HN 0.772 nan 8.360 nan 0.000 0.405 197 L N 2.085 123.326 121.223 0.029 0.000 2.483 197 L HA 0.313 4.655 4.340 0.002 0.000 0.276 197 L C 0.840 177.700 176.870 -0.017 0.000 1.213 197 L CA 0.455 55.309 54.840 0.022 0.000 0.843 197 L CB 0.578 42.639 42.059 0.004 0.000 1.107 197 L HN 0.913 nan 8.230 nan 0.000 0.487 198 Q N 0.677 120.453 119.800 -0.039 0.000 2.545 198 Q HA 0.335 4.677 4.340 0.002 0.000 0.273 198 Q C -1.483 174.302 176.000 -0.358 0.000 0.975 198 Q CA -0.916 54.764 55.803 -0.205 0.000 0.876 198 Q CB 1.089 29.668 28.738 -0.264 0.000 1.472 198 Q HN 0.389 nan 8.270 nan 0.000 0.389 199 T N 1.534 115.810 114.554 -0.463 0.000 2.897 199 T HA 0.457 4.808 4.350 0.002 0.000 0.294 199 T C -1.197 173.094 174.700 -0.681 0.000 1.004 199 T CA 0.069 61.933 62.100 -0.394 0.000 1.106 199 T CB 0.186 68.908 68.868 -0.244 0.000 0.949 199 T HN 0.419 nan 8.240 nan 0.000 0.520 200 W N 1.044 122.309 121.300 -0.059 0.000 2.900 200 W HA 0.343 5.004 4.660 0.002 0.000 0.336 200 W C -0.027 176.452 176.519 -0.065 0.000 1.064 200 W CA -0.930 56.376 57.345 -0.065 0.000 1.237 200 W CB 0.995 30.402 29.460 -0.089 0.000 1.391 200 W HN 0.433 nan 8.180 nan 0.000 0.468 201 T N 4.979 119.634 114.554 0.169 0.000 2.916 201 T HA 0.334 4.686 4.350 0.002 0.000 0.303 201 T C 0.225 174.978 174.700 0.089 0.000 1.025 201 T CA -0.032 62.122 62.100 0.090 0.000 1.142 201 T CB 0.113 69.017 68.868 0.061 0.000 0.947 201 T HN 0.398 nan 8.240 nan 0.000 0.544 202 I N 0.525 121.121 120.570 0.043 0.000 2.982 202 I HA 0.673 4.845 4.170 0.002 0.000 0.312 202 I C 0.584 176.710 176.117 0.015 0.000 1.041 202 I CA -1.011 60.299 61.300 0.016 0.000 1.053 202 I CB 1.365 39.361 38.000 -0.006 0.000 1.248 202 I HN 0.514 nan 8.210 nan 0.000 0.471 203 N N 0.613 119.318 118.700 0.010 0.000 2.952 203 N HA -0.170 4.571 4.740 0.002 0.000 0.245 203 N C -0.219 175.300 175.510 0.016 0.000 1.029 203 N CA 1.416 54.475 53.050 0.016 0.000 0.870 203 N CB -1.378 37.119 38.487 0.017 0.000 1.121 203 N HN 1.016 nan 8.380 nan 0.000 0.559 204 K N 0.000 120.410 120.400 0.016 0.000 2.780 204 K HA 0.000 4.321 4.320 0.002 0.000 0.191 204 K CA 0.000 56.298 56.287 0.018 0.000 0.838 204 K CB 0.000 32.513 32.500 0.021 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543