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 1uq4_1_A DATA FIRST_RESID 5 DATA SEQUENCE QYPIINFTTA GATVQSYTNF IRAVRGRLTT GADVRHEIPV LPNRVGLPIN DATA SEQUENCE QRFILVELSN HAELSVTLAL DVTNAYVVGY RAGNSAYFFH PDNQEDAEAI DATA SEQUENCE THLFTDVQNR YTFAFGGNYD RLEQLAGNLR ENIELGNGPL EEAISALYYY DATA SEQUENCE STGGTQLPTL ARSFIICIQM ISEAARFQYI EGEMRTRIRY NRRSAPDPSV DATA SEQUENCE ITLENSWGDL STAIQESNQG AFASPIQLQR RNGSKFSVYD VSILIPIIAL DATA SEQUENCE MVYRCAPPPS SQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.955 176.000 -0.075 0.000 1.003 5 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 5 Q CB 0.000 28.662 28.738 -0.127 0.000 1.108 6 Y N 3.640 123.975 120.300 0.058 0.000 2.480 6 Y HA 0.295 4.845 4.550 -0.000 0.000 0.338 6 Y C -1.849 174.095 175.900 0.073 0.000 1.220 6 Y CA -1.524 56.618 58.100 0.071 0.000 1.430 6 Y CB -0.165 38.351 38.460 0.092 0.000 1.311 6 Y HN -0.050 nan 8.280 nan 0.000 0.575 7 P HA 0.081 nan 4.420 nan 0.000 0.266 7 P C -0.711 176.694 177.300 0.174 0.000 1.195 7 P CA 0.443 63.642 63.100 0.165 0.000 0.768 7 P CB 0.439 32.220 31.700 0.135 0.000 0.838 8 I N 3.364 124.026 120.570 0.153 0.000 2.474 8 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 8 I C -0.175 176.040 176.117 0.164 0.000 1.005 8 I CA -0.783 60.618 61.300 0.167 0.000 1.113 8 I CB 1.513 39.607 38.000 0.156 0.000 1.289 8 I HN 0.127 nan 8.210 nan 0.000 0.436 9 I N 5.676 126.369 120.570 0.205 0.000 2.465 9 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 9 I C -0.305 175.986 176.117 0.290 0.000 1.014 9 I CA -0.423 61.029 61.300 0.253 0.000 1.093 9 I CB 1.459 39.640 38.000 0.301 0.000 1.267 9 I HN 0.439 nan 8.210 nan 0.000 0.431 10 N N 5.238 124.077 118.700 0.232 0.000 2.487 10 N HA 0.536 5.276 4.740 -0.000 0.000 0.292 10 N C -1.310 174.259 175.510 0.098 0.000 1.108 10 N CA -0.326 52.811 53.050 0.144 0.000 0.956 10 N CB 2.322 40.861 38.487 0.086 0.000 1.176 10 N HN 0.411 nan 8.380 nan 0.000 0.484 11 F N 0.157 119.937 119.950 -0.284 0.000 2.608 11 F HA 0.326 4.853 4.527 -0.000 0.000 0.309 11 F C -0.707 174.932 175.800 -0.268 0.000 1.103 11 F CA -0.510 57.203 58.000 -0.477 0.000 0.954 11 F CB 2.016 40.225 39.000 -1.319 0.000 1.267 11 F HN 0.230 nan 8.300 nan 0.000 0.444 12 T N 2.212 116.106 114.554 -1.100 0.000 2.863 12 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 12 T C 0.830 174.808 174.700 -1.203 0.000 1.009 12 T CA 0.218 61.789 62.100 -0.881 0.000 0.989 12 T CB 1.353 69.969 68.868 -0.421 0.000 1.004 12 T HN 0.818 nan 8.240 nan 0.000 0.455 13 T N 1.602 115.801 114.554 -0.593 0.000 3.055 13 T HA 0.252 4.602 4.350 -0.000 0.000 0.265 13 T C 1.046 175.616 174.700 -0.216 0.000 1.111 13 T CA 0.349 62.264 62.100 -0.309 0.000 1.118 13 T CB -0.226 68.593 68.868 -0.081 0.000 0.909 13 T HN 0.755 nan 8.240 nan 0.000 0.501 14 A N 1.208 123.908 122.820 -0.200 0.000 2.484 14 A HA 0.535 4.855 4.320 -0.000 0.000 0.268 14 A C 1.627 179.134 177.584 -0.128 0.000 1.114 14 A CA 0.060 52.038 52.037 -0.097 0.000 0.780 14 A CB -1.259 17.725 19.000 -0.027 0.000 1.061 14 A HN 1.372 nan 8.150 nan 0.000 0.505 15 G N 1.498 110.231 108.800 -0.111 0.000 2.225 15 G HA2 0.108 4.068 3.960 -0.000 0.000 0.267 15 G HA3 0.108 4.068 3.960 -0.000 0.000 0.267 15 G C 0.592 175.445 174.900 -0.079 0.000 1.024 15 G CA 0.521 45.567 45.100 -0.091 0.000 0.784 15 G HN 2.168 nan 8.290 nan 0.000 0.507 16 A N -0.116 122.648 122.820 -0.092 0.000 2.498 16 A HA 0.662 4.982 4.320 -0.000 0.000 0.239 16 A C 0.991 178.595 177.584 0.034 0.000 1.068 16 A CA 1.441 53.463 52.037 -0.024 0.000 0.766 16 A CB 0.279 19.311 19.000 0.054 0.000 1.003 16 A HN 1.901 nan 8.150 nan 0.000 0.497 17 T N -1.390 113.220 114.554 0.094 0.000 2.887 17 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 17 T C 0.919 175.694 174.700 0.124 0.000 1.087 17 T CA -0.111 62.028 62.100 0.065 0.000 1.009 17 T CB 0.883 69.777 68.868 0.042 0.000 1.203 17 T HN 0.417 nan 8.240 nan 0.000 0.518 18 V N 0.931 120.883 119.914 0.064 0.000 2.324 18 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 18 V C 2.952 179.137 176.094 0.152 0.000 1.060 18 V CA 2.484 64.844 62.300 0.101 0.000 1.042 18 V CB -0.960 30.878 31.823 0.025 0.000 0.650 18 V HN 0.986 nan 8.190 nan 0.000 0.450 19 Q N 0.771 120.636 119.800 0.108 0.000 2.119 19 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 19 Q C 2.372 178.465 176.000 0.155 0.000 0.972 19 Q CA 2.187 58.053 55.803 0.106 0.000 0.847 19 Q CB -0.403 28.377 28.738 0.069 0.000 0.903 19 Q HN 0.789 nan 8.270 nan 0.000 0.433 20 S N -1.160 114.661 115.700 0.202 0.000 2.406 20 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 20 S C 1.941 176.811 174.600 0.449 0.000 1.020 20 S CA 0.806 59.170 58.200 0.274 0.000 0.965 20 S CB -0.740 62.592 63.200 0.220 0.000 0.798 20 S HN 0.556 nan 8.310 nan 0.000 0.488 21 Y N 2.876 123.369 120.300 0.322 0.000 2.220 21 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 21 Y C 2.525 178.492 175.900 0.112 0.000 1.129 21 Y CA 1.736 59.952 58.100 0.192 0.000 1.161 21 Y CB -1.017 37.499 38.460 0.092 0.000 0.997 21 Y HN 0.272 nan 8.280 nan 0.000 0.522 22 T N 1.064 115.656 114.554 0.064 0.000 2.652 22 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 22 T C 1.626 176.285 174.700 -0.067 0.000 1.039 22 T CA 1.709 63.772 62.100 -0.062 0.000 1.153 22 T CB -0.393 68.493 68.868 0.031 0.000 0.863 22 T HN 0.368 nan 8.240 nan 0.000 0.428 23 N N 0.942 119.666 118.700 0.040 0.000 2.094 23 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 23 N C 1.519 177.069 175.510 0.068 0.000 1.023 23 N CA 1.111 54.199 53.050 0.063 0.000 0.857 23 N CB -0.666 37.892 38.487 0.118 0.000 1.013 23 N HN 0.433 nan 8.380 nan 0.000 0.426 24 F N 1.498 121.411 119.950 -0.063 0.000 2.113 24 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 24 F C 1.970 177.642 175.800 -0.213 0.000 1.103 24 F CA 0.913 58.859 58.000 -0.090 0.000 1.248 24 F CB -0.258 38.681 39.000 -0.102 0.000 0.999 24 F HN -0.130 nan 8.300 nan 0.000 0.475 25 I N 1.164 121.351 120.570 -0.639 0.000 2.315 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 25 I C 2.623 178.484 176.117 -0.425 0.000 1.117 25 I CA 1.182 62.029 61.300 -0.755 0.000 1.404 25 I CB -1.327 36.259 38.000 -0.691 0.000 1.071 25 I HN 0.261 nan 8.210 nan 0.000 0.419 26 R N 1.729 122.072 120.500 -0.263 0.000 2.081 26 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 26 R C 2.155 178.378 176.300 -0.127 0.000 1.131 26 R CA 1.787 57.799 56.100 -0.146 0.000 0.960 26 R CB -0.249 30.003 30.300 -0.080 0.000 0.856 26 R HN 0.279 nan 8.270 nan 0.000 0.436 27 A N 0.611 123.360 122.820 -0.119 0.000 1.902 27 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 27 A C 2.455 179.973 177.584 -0.109 0.000 1.181 27 A CA 1.616 53.612 52.037 -0.068 0.000 0.623 27 A CB -0.612 18.399 19.000 0.019 0.000 0.818 27 A HN 0.208 nan 8.150 nan 0.000 0.443 28 V N 0.114 119.880 119.914 -0.246 0.000 2.295 28 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 28 V C 2.649 178.649 176.094 -0.156 0.000 1.049 28 V CA 2.324 64.478 62.300 -0.243 0.000 1.024 28 V CB -0.838 30.700 31.823 -0.476 0.000 0.648 28 V HN 0.539 nan 8.190 nan 0.000 0.447 29 R N 0.138 120.537 120.500 -0.168 0.000 2.091 29 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 29 R C 2.430 178.696 176.300 -0.057 0.000 1.136 29 R CA 1.509 57.548 56.100 -0.101 0.000 0.959 29 R CB -0.825 29.419 30.300 -0.093 0.000 0.856 29 R HN 0.596 nan 8.270 nan 0.000 0.437 30 G N 0.552 109.320 108.800 -0.053 0.000 2.443 30 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 30 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 30 G C 1.462 176.356 174.900 -0.010 0.000 1.131 30 G CA 0.177 45.263 45.100 -0.024 0.000 0.775 30 G HN 0.102 nan 8.290 nan 0.000 0.547 31 R N -0.298 120.195 120.500 -0.012 0.000 2.223 31 R HA 0.316 4.656 4.340 -0.000 0.000 0.198 31 R C 2.413 178.716 176.300 0.005 0.000 0.984 31 R CA -0.032 56.073 56.100 0.009 0.000 1.018 31 R CB -0.557 29.760 30.300 0.028 0.000 0.945 31 R HN 0.372 nan 8.270 nan 0.000 0.479 32 L N 0.418 121.634 121.223 -0.011 0.000 2.072 32 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 32 L C 0.998 177.870 176.870 0.002 0.000 1.079 32 L CA 1.310 56.147 54.840 -0.005 0.000 0.752 32 L CB -0.238 41.813 42.059 -0.013 0.000 0.906 32 L HN 0.171 nan 8.230 nan 0.000 0.436 33 T N -5.584 108.972 114.554 0.003 0.000 2.900 33 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 33 T C 0.746 175.450 174.700 0.006 0.000 1.044 33 T CA -0.098 62.009 62.100 0.011 0.000 0.995 33 T CB 1.902 70.781 68.868 0.020 0.000 1.072 33 T HN 0.172 nan 8.240 nan 0.000 0.473 34 T N -0.866 113.692 114.554 0.007 0.000 2.732 34 T HA 0.342 4.692 4.350 -0.000 0.000 0.261 34 T C 1.859 176.563 174.700 0.008 0.000 1.040 34 T CA 1.191 63.294 62.100 0.006 0.000 1.145 34 T CB -0.963 67.907 68.868 0.003 0.000 0.866 34 T HN 2.082 nan 8.240 nan 0.000 0.427 35 G N 0.532 109.339 108.800 0.012 0.000 2.168 35 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.197 35 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.197 35 G C 1.081 175.987 174.900 0.011 0.000 0.997 35 G CA 0.349 45.456 45.100 0.012 0.000 0.658 35 G HN 1.015 nan 8.290 nan 0.000 0.513 36 A N -0.446 122.381 122.820 0.012 0.000 2.024 36 A HA 0.264 4.584 4.320 -0.000 0.000 0.220 36 A C 1.142 178.737 177.584 0.019 0.000 1.164 36 A CA 2.152 54.196 52.037 0.012 0.000 0.643 36 A CB 0.019 19.024 19.000 0.009 0.000 0.806 36 A HN 0.624 nan 8.150 nan 0.000 0.451 37 D N -0.738 119.678 120.400 0.027 0.000 2.476 37 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 37 D C -1.666 174.648 176.300 0.024 0.000 1.291 37 D CA -0.196 53.826 54.000 0.036 0.000 0.939 37 D CB 1.444 42.289 40.800 0.075 0.000 1.221 37 D HN -0.093 nan 8.370 nan 0.000 0.567 38 V N 4.826 124.743 119.914 0.006 0.000 2.531 38 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 38 V C -0.265 175.811 176.094 -0.030 0.000 1.034 38 V CA -0.845 61.454 62.300 -0.002 0.000 0.865 38 V CB 1.946 33.767 31.823 -0.003 0.000 0.995 38 V HN 0.355 nan 8.190 nan 0.000 0.424 39 R N 3.873 124.360 120.500 -0.021 0.000 2.393 39 R HA 0.469 4.809 4.340 -0.000 0.000 0.315 39 R C -0.050 176.243 176.300 -0.012 0.000 0.952 39 R CA -0.699 55.366 56.100 -0.058 0.000 0.842 39 R CB 0.754 31.066 30.300 0.020 0.000 1.163 39 R HN 0.931 nan 8.270 nan 0.000 0.450 40 H N 2.079 121.162 119.070 0.021 0.000 2.741 40 H HA -0.199 4.357 4.556 -0.000 0.000 0.305 40 H C -0.140 175.208 175.328 0.033 0.000 1.169 40 H CA 1.172 57.239 56.048 0.032 0.000 1.144 40 H CB -0.975 28.814 29.762 0.046 0.000 1.397 40 H HN 0.922 nan 8.280 nan 0.000 0.409 41 E N -2.448 117.771 120.200 0.033 0.000 4.028 41 E HA -0.218 4.132 4.350 -0.000 0.000 0.343 41 E C -0.099 176.535 176.600 0.057 0.000 0.700 41 E CA 1.104 57.531 56.400 0.046 0.000 1.288 41 E CB -0.783 28.955 29.700 0.063 0.000 1.677 41 E HN 0.527 nan 8.360 nan 0.000 0.424 42 I N 1.262 121.873 120.570 0.069 0.000 2.362 42 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 42 I C -2.341 173.802 176.117 0.043 0.000 0.994 42 I CA -2.296 59.043 61.300 0.065 0.000 1.158 42 I CB 1.253 39.304 38.000 0.084 0.000 1.315 42 I HN -0.245 nan 8.210 nan 0.000 0.451 43 P HA 0.082 nan 4.420 nan 0.000 0.269 43 P C -0.891 176.433 177.300 0.039 0.000 1.215 43 P CA -0.107 63.014 63.100 0.033 0.000 0.780 43 P CB 0.680 32.399 31.700 0.031 0.000 0.898 44 V N 3.608 123.549 119.914 0.045 0.000 2.555 44 V HA 0.280 4.400 4.120 -0.000 0.000 0.302 44 V C 0.510 176.655 176.094 0.086 0.000 1.038 44 V CA -0.810 61.527 62.300 0.061 0.000 0.887 44 V CB 1.389 33.252 31.823 0.067 0.000 0.991 44 V HN 0.389 nan 8.190 nan 0.000 0.434 45 L N 5.529 126.815 121.223 0.105 0.000 2.482 45 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 45 L C -1.956 174.960 176.870 0.076 0.000 1.228 45 L CA -1.384 53.512 54.840 0.094 0.000 0.827 45 L CB 0.266 42.405 42.059 0.134 0.000 1.099 45 L HN 0.412 nan 8.230 nan 0.000 0.494 46 P HA -0.023 nan 4.420 nan 0.000 0.268 46 P C -0.793 176.429 177.300 -0.129 0.000 1.205 46 P CA -0.216 62.849 63.100 -0.059 0.000 0.771 46 P CB 0.284 31.938 31.700 -0.077 0.000 0.858 47 N N 2.730 121.229 118.700 -0.335 0.000 2.447 47 N HA -0.068 4.672 4.740 -0.000 0.000 0.263 47 N C 1.557 176.881 175.510 -0.309 0.000 1.226 47 N CA 0.070 52.762 53.050 -0.596 0.000 0.906 47 N CB 0.364 38.176 38.487 -1.125 0.000 1.060 47 N HN 0.349 nan 8.380 nan 0.000 0.468 48 R N 2.290 122.667 120.500 -0.205 0.000 2.152 48 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 48 R C -0.049 176.155 176.300 -0.161 0.000 1.117 48 R CA 0.621 56.626 56.100 -0.158 0.000 0.981 48 R CB -0.440 29.796 30.300 -0.105 0.000 0.870 48 R HN 0.265 nan 8.270 nan 0.000 0.451 49 V N 2.435 122.240 119.914 -0.181 0.000 2.450 49 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 49 V C 1.309 177.319 176.094 -0.140 0.000 1.019 49 V CA 1.257 63.474 62.300 -0.139 0.000 1.062 49 V CB 0.652 32.401 31.823 -0.124 0.000 0.979 49 V HN 0.772 nan 8.190 nan 0.000 0.477 50 G N 4.350 113.085 108.800 -0.108 0.000 2.184 50 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 50 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 50 G C -0.061 174.775 174.900 -0.106 0.000 0.975 50 G CA 0.230 45.272 45.100 -0.097 0.000 0.642 50 G HN 0.779 nan 8.290 nan 0.000 0.536 51 L N 2.302 123.449 121.223 -0.127 0.000 2.418 51 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 51 L C -1.473 175.323 176.870 -0.123 0.000 1.135 51 L CA -1.753 53.009 54.840 -0.131 0.000 0.870 51 L CB 0.180 42.144 42.059 -0.159 0.000 1.154 51 L HN -0.017 nan 8.230 nan 0.000 0.462 52 P HA 0.025 nan 4.420 nan 0.000 0.266 52 P C 0.825 178.059 177.300 -0.110 0.000 1.195 52 P CA -0.194 62.851 63.100 -0.091 0.000 0.768 52 P CB 0.575 32.238 31.700 -0.062 0.000 0.838 53 I N 3.231 123.720 120.570 -0.135 0.000 2.335 53 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 53 I C 1.606 177.727 176.117 0.007 0.000 1.129 53 I CA 1.624 62.822 61.300 -0.169 0.000 1.402 53 I CB -0.585 37.184 38.000 -0.384 0.000 1.069 53 I HN 0.382 nan 8.210 nan 0.000 0.424 54 N N 0.332 119.039 118.700 0.011 0.000 2.573 54 N HA -0.189 4.551 4.740 -0.000 0.000 0.187 54 N C 1.185 176.805 175.510 0.185 0.000 1.107 54 N CA 1.025 54.117 53.050 0.070 0.000 0.918 54 N CB -0.519 37.950 38.487 -0.030 0.000 0.966 54 N HN 0.602 nan 8.380 nan 0.000 0.448 55 Q N -0.975 118.882 119.800 0.096 0.000 2.159 55 Q HA 0.256 4.596 4.340 -0.000 0.000 0.217 55 Q C 1.027 176.985 176.000 -0.071 0.000 0.818 55 Q CA -0.351 55.481 55.803 0.048 0.000 1.008 55 Q CB 0.775 29.503 28.738 -0.017 0.000 1.148 55 Q HN 0.079 nan 8.270 nan 0.000 0.491 56 R N 0.003 120.392 120.500 -0.184 0.000 2.127 56 R HA 0.106 4.446 4.340 -0.000 0.000 0.217 56 R C -0.445 175.308 176.300 -0.912 0.000 1.074 56 R CA 1.087 56.807 56.100 -0.634 0.000 0.991 56 R CB 0.395 30.141 30.300 -0.924 0.000 0.895 56 R HN -0.039 nan 8.270 nan 0.000 0.450 57 F N -0.523 119.133 119.950 -0.490 0.000 2.611 57 F HA 0.477 5.004 4.527 -0.000 0.000 0.324 57 F C 0.142 175.713 175.800 -0.382 0.000 1.061 57 F CA -1.498 56.169 58.000 -0.554 0.000 0.954 57 F CB 1.450 39.878 39.000 -0.952 0.000 1.301 57 F HN -0.133 nan 8.300 nan 0.000 0.482 58 I N -0.479 120.115 120.570 0.041 0.000 3.042 58 I HA 0.776 4.946 4.170 -0.000 0.000 0.310 58 I C -1.874 174.310 176.117 0.111 0.000 1.117 58 I CA -1.103 60.251 61.300 0.090 0.000 1.003 58 I CB 2.657 40.709 38.000 0.086 0.000 1.228 58 I HN 0.386 nan 8.210 nan 0.000 0.443 59 L N 3.540 124.859 121.223 0.159 0.000 2.385 59 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 59 L C -0.955 176.049 176.870 0.223 0.000 0.990 59 L CA -1.053 53.906 54.840 0.198 0.000 0.821 59 L CB 2.122 44.322 42.059 0.235 0.000 1.279 59 L HN 0.375 nan 8.230 nan 0.000 0.412 60 V N 2.177 122.241 119.914 0.250 0.000 2.334 60 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 60 V C -0.049 176.192 176.094 0.245 0.000 1.016 60 V CA -0.470 62.007 62.300 0.294 0.000 0.832 60 V CB 1.568 33.598 31.823 0.344 0.000 0.999 60 V HN 0.751 nan 8.190 nan 0.000 0.439 61 E N 5.659 125.983 120.200 0.207 0.000 2.130 61 E HA 0.489 4.839 4.350 -0.000 0.000 0.284 61 E C -1.165 175.493 176.600 0.096 0.000 1.018 61 E CA -0.437 56.053 56.400 0.150 0.000 0.817 61 E CB 0.831 30.608 29.700 0.127 0.000 1.078 61 E HN 0.614 nan 8.360 nan 0.000 0.396 62 L N 3.580 124.853 121.223 0.082 0.000 2.307 62 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 62 L C -0.302 176.563 176.870 -0.008 0.000 1.023 62 L CA -0.651 54.213 54.840 0.039 0.000 0.810 62 L CB 1.863 43.968 42.059 0.078 0.000 1.231 62 L HN 0.515 nan 8.230 nan 0.000 0.423 63 S N 1.820 117.476 115.700 -0.074 0.000 2.600 63 S HA 0.649 5.119 4.470 -0.000 0.000 0.300 63 S C -0.919 173.604 174.600 -0.129 0.000 1.087 63 S CA -0.868 57.271 58.200 -0.101 0.000 0.965 63 S CB 2.114 65.249 63.200 -0.109 0.000 1.089 63 S HN 0.775 nan 8.310 nan 0.000 0.496 64 N N -0.526 118.102 118.700 -0.120 0.000 2.629 64 N HA 0.289 5.029 4.740 -0.000 0.000 0.279 64 N C 0.146 175.613 175.510 -0.070 0.000 1.344 64 N CA -0.729 52.265 53.050 -0.094 0.000 0.789 64 N CB 0.017 38.463 38.487 -0.067 0.000 1.508 64 N HN 0.658 nan 8.380 nan 0.000 0.516 65 H N 0.108 119.114 119.070 -0.107 0.000 2.456 65 H HA 0.165 4.720 4.556 -0.000 0.000 0.296 65 H C 1.443 176.723 175.328 -0.080 0.000 1.079 65 H CA 2.231 58.226 56.048 -0.090 0.000 1.322 65 H CB -0.260 29.458 29.762 -0.073 0.000 1.388 65 H HN 0.687 nan 8.280 nan 0.000 0.538 66 A N 0.178 122.872 122.820 -0.209 0.000 2.248 66 A HA -0.049 4.271 4.320 -0.000 0.000 0.210 66 A C 0.766 178.205 177.584 -0.242 0.000 1.174 66 A CA 1.055 52.951 52.037 -0.235 0.000 0.750 66 A CB -0.196 18.734 19.000 -0.117 0.000 0.780 66 A HN 0.563 nan 8.150 nan 0.000 0.478 67 E N -1.930 118.132 120.200 -0.230 0.000 2.694 67 E HA -0.167 4.183 4.350 -0.000 0.000 0.272 67 E C -0.657 175.786 176.600 -0.261 0.000 1.040 67 E CA 0.736 57.012 56.400 -0.206 0.000 0.809 67 E CB -2.055 27.537 29.700 -0.181 0.000 1.389 67 E HN 0.679 nan 8.360 nan 0.000 0.413 68 L N 0.114 121.144 121.223 -0.322 0.000 2.325 68 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 68 L C 0.551 177.263 176.870 -0.263 0.000 1.023 68 L CA -0.602 53.931 54.840 -0.513 0.000 0.811 68 L CB 1.912 43.521 42.059 -0.750 0.000 1.249 68 L HN -0.143 nan 8.230 nan 0.000 0.431 69 S N 1.351 116.959 115.700 -0.154 0.000 2.536 69 S HA 0.772 5.242 4.470 -0.000 0.000 0.298 69 S C -0.587 174.088 174.600 0.125 0.000 1.083 69 S CA -0.720 57.477 58.200 -0.005 0.000 0.995 69 S CB 2.471 65.680 63.200 0.014 0.000 1.058 69 S HN 0.450 nan 8.310 nan 0.000 0.488 70 V N -0.527 119.454 119.914 0.112 0.000 2.962 70 V HA 0.845 4.965 4.120 -0.000 0.000 0.313 70 V C -0.686 175.491 176.094 0.139 0.000 1.099 70 V CA -0.639 61.757 62.300 0.159 0.000 0.971 70 V CB 1.799 33.724 31.823 0.170 0.000 1.028 70 V HN 0.733 nan 8.190 nan 0.000 0.430 71 T N 4.969 119.606 114.554 0.137 0.000 2.772 71 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 71 T C -0.244 174.629 174.700 0.288 0.000 0.994 71 T CA -0.263 61.952 62.100 0.193 0.000 0.951 71 T CB 0.781 69.770 68.868 0.201 0.000 0.933 71 T HN 0.646 nan 8.240 nan 0.000 0.447 72 L N 2.512 123.913 121.223 0.296 0.000 2.350 72 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 72 L C 0.586 177.653 176.870 0.328 0.000 1.099 72 L CA -0.967 54.059 54.840 0.311 0.000 0.808 72 L CB 0.814 43.014 42.059 0.236 0.000 1.149 72 L HN 0.624 nan 8.230 nan 0.000 0.442 73 A N 3.978 126.975 122.820 0.295 0.000 2.288 73 A HA 0.718 5.038 4.320 -0.000 0.000 0.320 73 A C -0.850 176.819 177.584 0.142 0.000 1.217 73 A CA -0.442 51.666 52.037 0.120 0.000 0.840 73 A CB 0.703 19.642 19.000 -0.102 0.000 1.179 73 A HN 0.468 nan 8.150 nan 0.000 0.504 74 L N 2.057 123.376 121.223 0.160 0.000 2.329 74 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 74 L C 0.052 177.098 176.870 0.293 0.000 1.014 74 L CA -0.317 54.638 54.840 0.191 0.000 0.814 74 L CB 1.702 43.832 42.059 0.118 0.000 1.257 74 L HN 0.691 nan 8.230 nan 0.000 0.424 75 D N 1.066 121.650 120.400 0.306 0.000 2.348 75 D HA 0.084 4.724 4.640 -0.000 0.000 0.253 75 D C 1.079 177.406 176.300 0.046 0.000 1.161 75 D CA -0.103 54.003 54.000 0.178 0.000 0.876 75 D CB 1.797 42.715 40.800 0.196 0.000 1.160 75 D HN 0.380 nan 8.370 nan 0.000 0.459 76 V N 1.954 121.824 119.914 -0.074 0.000 2.970 76 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 76 V C 1.910 178.002 176.094 -0.003 0.000 1.100 76 V CA 1.834 64.111 62.300 -0.038 0.000 1.122 76 V CB -1.243 30.536 31.823 -0.074 0.000 0.721 76 V HN 0.679 nan 8.190 nan 0.000 0.483 77 T N -0.525 114.017 114.554 -0.019 0.000 3.023 77 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 77 T C 1.287 176.068 174.700 0.134 0.000 1.093 77 T CA 1.340 63.453 62.100 0.021 0.000 1.129 77 T CB -0.496 68.355 68.868 -0.028 0.000 0.899 77 T HN 0.722 nan 8.240 nan 0.000 0.491 78 N N 0.210 119.014 118.700 0.173 0.000 2.082 78 N HA 0.431 5.171 4.740 -0.000 0.000 0.228 78 N C 0.958 176.591 175.510 0.206 0.000 1.341 78 N CA 0.284 53.529 53.050 0.325 0.000 0.873 78 N CB 0.157 38.824 38.487 0.299 0.000 1.137 78 N HN 0.486 nan 8.380 nan 0.000 0.505 79 A N -1.002 121.890 122.820 0.120 0.000 3.132 79 A HA -0.287 4.033 4.320 -0.000 0.000 0.266 79 A C -0.299 177.324 177.584 0.065 0.000 1.216 79 A CA 1.061 53.117 52.037 0.031 0.000 0.985 79 A CB -2.768 16.171 19.000 -0.101 0.000 1.102 79 A HN 0.573 nan 8.150 nan 0.000 0.833 80 Y N -0.572 119.729 120.300 0.002 0.000 2.320 80 Y HA 0.468 5.018 4.550 -0.000 0.000 0.324 80 Y C 0.736 176.699 175.900 0.105 0.000 1.190 80 Y CA 0.095 58.203 58.100 0.015 0.000 1.215 80 Y CB 1.238 39.693 38.460 -0.009 0.000 1.221 80 Y HN 0.236 nan 8.280 nan 0.000 0.486 81 V N 6.770 126.650 119.914 -0.056 0.000 2.493 81 V HA -0.051 4.069 4.120 -0.000 0.000 0.292 81 V C 0.802 177.120 176.094 0.373 0.000 1.016 81 V CA 0.685 63.057 62.300 0.120 0.000 1.097 81 V CB 0.211 32.065 31.823 0.052 0.000 0.947 81 V HN 0.816 nan 8.190 nan 0.000 0.479 82 V N 2.205 122.322 119.914 0.339 0.000 3.565 82 V HA 0.723 4.843 4.120 -0.000 0.000 0.260 82 V C 0.772 177.029 176.094 0.273 0.000 1.231 82 V CA 1.000 63.549 62.300 0.415 0.000 1.100 82 V CB -0.026 31.998 31.823 0.337 0.000 0.807 82 V HN 1.000 nan 8.190 nan 0.000 0.454 83 G N -0.268 108.601 108.800 0.114 0.000 2.430 83 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 83 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 83 G C -1.824 173.140 174.900 0.107 0.000 1.330 83 G CA -0.164 44.870 45.100 -0.110 0.000 0.813 83 G HN 1.010 nan 8.290 nan 0.000 0.487 84 Y N -1.019 119.169 120.300 -0.187 0.000 2.609 84 Y HA 0.872 5.422 4.550 -0.000 0.000 0.336 84 Y C -0.838 174.791 175.900 -0.450 0.000 1.129 84 Y CA -1.511 56.528 58.100 -0.102 0.000 1.040 84 Y CB 1.619 40.105 38.460 0.042 0.000 1.310 84 Y HN 0.730 nan 8.280 nan 0.000 0.460 85 R N 2.366 122.444 120.500 -0.702 0.000 2.562 85 R HA 0.906 5.246 4.340 -0.000 0.000 0.298 85 R C -1.711 174.433 176.300 -0.260 0.000 0.961 85 R CA -0.881 54.694 56.100 -0.874 0.000 0.881 85 R CB 1.657 31.091 30.300 -1.444 0.000 1.159 85 R HN 1.086 nan 8.270 nan 0.000 0.450 86 A N 3.158 125.848 122.820 -0.217 0.000 2.375 86 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 86 A C 0.375 177.856 177.584 -0.172 0.000 1.160 86 A CA 0.055 52.048 52.037 -0.073 0.000 0.747 86 A CB 1.054 20.048 19.000 -0.010 0.000 1.170 86 A HN 1.101 nan 8.150 nan 0.000 0.458 87 G N 2.417 111.154 108.800 -0.105 0.000 2.591 87 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.298 87 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.298 87 G C 0.699 175.528 174.900 -0.119 0.000 1.195 87 G CA 0.778 45.822 45.100 -0.094 0.000 0.989 87 G HN 1.184 nan 8.290 nan 0.000 0.551 88 N N 1.404 120.037 118.700 -0.111 0.000 2.276 88 N HA 0.393 5.133 4.740 -0.000 0.000 0.212 88 N C -0.267 175.156 175.510 -0.146 0.000 1.127 88 N CA 0.862 53.847 53.050 -0.109 0.000 0.834 88 N CB 0.081 38.524 38.487 -0.073 0.000 1.014 88 N HN 0.524 nan 8.380 nan 0.000 0.491 89 S N -0.541 115.050 115.700 -0.180 0.000 2.526 89 S HA 0.846 5.315 4.470 -0.000 0.000 0.293 89 S C -0.919 173.413 174.600 -0.445 0.000 1.092 89 S CA -0.777 57.273 58.200 -0.250 0.000 0.980 89 S CB 2.024 65.190 63.200 -0.056 0.000 1.048 89 S HN 0.246 nan 8.310 nan 0.000 0.483 90 A N 2.078 124.509 122.820 -0.647 0.000 2.435 90 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 90 A C -2.007 174.928 177.584 -1.083 0.000 1.064 90 A CA -0.619 50.926 52.037 -0.821 0.000 0.727 90 A CB 0.987 19.624 19.000 -0.606 0.000 1.284 90 A HN 0.731 nan 8.150 nan 0.000 0.415 91 Y N -0.234 119.450 120.300 -1.027 0.000 2.457 91 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 91 Y C -1.031 174.220 175.900 -1.081 0.000 0.994 91 Y CA -0.587 56.949 58.100 -0.939 0.000 1.031 91 Y CB 2.116 40.055 38.460 -0.869 0.000 1.246 91 Y HN 0.576 nan 8.280 nan 0.000 0.449 92 F N 2.255 121.991 119.950 -0.357 0.000 2.540 92 F HA 0.543 5.070 4.527 -0.000 0.000 0.317 92 F C -0.528 175.202 175.800 -0.116 0.000 1.104 92 F CA -1.283 56.593 58.000 -0.206 0.000 0.913 92 F CB 1.003 39.937 39.000 -0.110 0.000 1.170 92 F HN 0.238 nan 8.300 nan 0.000 0.450 93 F N 1.309 121.442 119.950 0.306 0.000 2.589 93 F HA 0.019 4.546 4.527 -0.000 0.000 0.352 93 F C 1.298 177.223 175.800 0.208 0.000 1.168 93 F CA -0.134 58.007 58.000 0.236 0.000 1.353 93 F CB 0.041 39.132 39.000 0.151 0.000 1.116 93 F HN 0.434 nan 8.300 nan 0.000 0.608 94 H N 3.943 123.183 119.070 0.284 0.000 3.145 94 H HA 0.047 4.603 4.556 -0.000 0.000 0.288 94 H C -2.141 173.281 175.328 0.157 0.000 0.969 94 H CA -1.458 54.694 56.048 0.173 0.000 1.444 94 H CB 0.344 30.188 29.762 0.137 0.000 1.500 94 H HN 0.227 nan 8.280 nan 0.000 0.552 95 P HA -0.027 nan 4.420 nan 0.000 0.268 95 P C 0.274 177.389 177.300 -0.309 0.000 1.205 95 P CA -0.201 62.784 63.100 -0.192 0.000 0.771 95 P CB 0.750 32.374 31.700 -0.126 0.000 0.858 96 D N 0.729 121.053 120.400 -0.127 0.000 2.269 96 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 96 D C 0.488 176.742 176.300 -0.076 0.000 0.963 96 D CA 1.353 55.300 54.000 -0.088 0.000 0.864 96 D CB -0.079 40.701 40.800 -0.034 0.000 0.936 96 D HN 0.580 nan 8.370 nan 0.000 0.505 97 N N -2.096 116.559 118.700 -0.074 0.000 3.179 97 N HA 0.051 4.790 4.740 -0.000 0.000 0.250 97 N C 0.090 175.576 175.510 -0.041 0.000 1.507 97 N CA -0.589 52.434 53.050 -0.045 0.000 0.883 97 N CB 0.847 39.319 38.487 -0.025 0.000 1.435 97 N HN -0.405 nan 8.380 nan 0.000 0.532 98 Q N -0.173 119.613 119.800 -0.024 0.000 2.119 98 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 98 Q C 0.917 176.909 176.000 -0.013 0.000 0.972 98 Q CA 1.817 57.610 55.803 -0.017 0.000 0.847 98 Q CB -0.077 28.656 28.738 -0.008 0.000 0.903 98 Q HN 0.700 nan 8.270 nan 0.000 0.433 99 E N 0.031 120.223 120.200 -0.013 0.000 2.051 99 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 99 E C 1.492 178.091 176.600 -0.001 0.000 0.991 99 E CA 1.290 57.683 56.400 -0.012 0.000 0.799 99 E CB -0.102 29.585 29.700 -0.023 0.000 0.748 99 E HN 0.447 nan 8.360 nan 0.000 0.449 100 D N 0.644 121.043 120.400 -0.001 0.000 2.144 100 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 100 D C 1.868 178.175 176.300 0.013 0.000 0.984 100 D CA 1.286 55.301 54.000 0.025 0.000 0.834 100 D CB -0.299 40.515 40.800 0.023 0.000 0.955 100 D HN 0.164 nan 8.370 nan 0.000 0.465 101 A N 0.952 123.757 122.820 -0.024 0.000 1.902 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 101 A C 2.125 179.683 177.584 -0.044 0.000 1.181 101 A CA 1.452 53.458 52.037 -0.053 0.000 0.623 101 A CB -0.375 18.596 19.000 -0.050 0.000 0.818 101 A HN 0.083 nan 8.150 nan 0.000 0.443 102 E N 0.421 120.622 120.200 0.001 0.000 2.047 102 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 102 E C 2.259 178.946 176.600 0.144 0.000 0.987 102 E CA 1.265 57.693 56.400 0.046 0.000 0.799 102 E CB -0.393 29.341 29.700 0.056 0.000 0.752 102 E HN 0.442 nan 8.360 nan 0.000 0.449 103 A N 1.958 124.859 122.820 0.134 0.000 1.892 103 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 103 A C 2.353 180.112 177.584 0.291 0.000 1.188 103 A CA 2.011 54.191 52.037 0.238 0.000 0.631 103 A CB -1.074 18.049 19.000 0.205 0.000 0.822 103 A HN 0.504 nan 8.150 nan 0.000 0.447 104 I N -1.541 119.040 120.570 0.019 0.000 2.916 104 I HA -0.111 4.059 4.170 -0.000 0.000 0.267 104 I C 2.031 177.877 176.117 -0.451 0.000 1.263 104 I CA 1.726 62.800 61.300 -0.377 0.000 1.471 104 I CB -1.046 36.560 38.000 -0.656 0.000 1.089 104 I HN 0.324 nan 8.210 nan 0.000 0.468 105 T N -2.262 112.168 114.554 -0.207 0.000 3.051 105 T HA -0.131 4.218 4.350 -0.000 0.000 0.269 105 T C 1.512 176.089 174.700 -0.204 0.000 1.127 105 T CA 1.139 63.103 62.100 -0.226 0.000 1.107 105 T CB -0.824 67.926 68.868 -0.197 0.000 0.898 105 T HN 0.579 nan 8.240 nan 0.000 0.517 106 H N -0.038 118.993 119.070 -0.065 0.000 2.539 106 H HA 0.400 4.956 4.556 -0.000 0.000 0.269 106 H C 0.325 175.687 175.328 0.057 0.000 0.980 106 H CA -0.129 55.949 56.048 0.050 0.000 1.152 106 H CB 0.411 30.297 29.762 0.207 0.000 1.407 106 H HN 0.359 nan 8.280 nan 0.000 0.564 107 L N 0.934 122.120 121.223 -0.061 0.000 2.309 107 L HA 0.124 4.464 4.340 -0.000 0.000 0.282 107 L C -0.148 176.661 176.870 -0.102 0.000 1.036 107 L CA -0.687 53.986 54.840 -0.278 0.000 0.806 107 L CB 0.821 42.516 42.059 -0.607 0.000 1.220 107 L HN 0.076 nan 8.230 nan 0.000 0.429 108 F N 0.317 120.344 119.950 0.127 0.000 3.027 108 F HA -0.252 4.275 4.527 -0.000 0.000 0.276 108 F C 1.753 177.571 175.800 0.030 0.000 0.967 108 F CA 0.903 58.947 58.000 0.073 0.000 0.929 108 F CB -2.453 36.580 39.000 0.054 0.000 0.873 108 F HN 0.688 nan 8.300 nan 0.000 0.787 109 T N -3.338 111.292 114.554 0.127 0.000 2.962 109 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 109 T C 1.256 175.971 174.700 0.025 0.000 1.088 109 T CA 1.355 63.478 62.100 0.039 0.000 1.127 109 T CB -0.188 68.672 68.868 -0.014 0.000 0.883 109 T HN 0.468 nan 8.240 nan 0.000 0.493 110 D N 0.678 121.106 120.400 0.046 0.000 2.339 110 D HA 0.181 4.821 4.640 -0.000 0.000 0.217 110 D C 0.567 176.867 176.300 -0.001 0.000 1.050 110 D CA -0.454 53.556 54.000 0.015 0.000 0.856 110 D CB -0.614 40.194 40.800 0.014 0.000 0.922 110 D HN 0.338 nan 8.370 nan 0.000 0.518 111 V N 1.054 120.975 119.914 0.010 0.000 2.673 111 V HA -0.087 4.033 4.120 -0.000 0.000 0.303 111 V C 1.215 177.256 176.094 -0.088 0.000 1.046 111 V CA 0.452 62.722 62.300 -0.049 0.000 1.126 111 V CB 1.264 33.045 31.823 -0.070 0.000 0.934 111 V HN 0.156 nan 8.190 nan 0.000 0.487 112 Q N 3.509 123.246 119.800 -0.105 0.000 2.331 112 Q HA 0.094 4.433 4.340 -0.000 0.000 0.203 112 Q C -0.085 175.808 176.000 -0.178 0.000 0.944 112 Q CA 0.607 56.342 55.803 -0.113 0.000 0.892 112 Q CB 0.226 28.913 28.738 -0.084 0.000 0.983 112 Q HN 0.725 nan 8.270 nan 0.000 0.482 113 N N 1.177 119.728 118.700 -0.248 0.000 2.524 113 N HA 0.281 5.021 4.740 -0.000 0.000 0.261 113 N C -1.167 173.941 175.510 -0.671 0.000 0.998 113 N CA -0.116 52.666 53.050 -0.447 0.000 0.915 113 N CB 1.382 39.696 38.487 -0.288 0.000 1.187 113 N HN 0.012 nan 8.380 nan 0.000 0.507 114 R N 1.933 121.980 120.500 -0.754 0.000 2.494 114 R HA 0.471 4.811 4.340 -0.000 0.000 0.305 114 R C -1.063 174.751 176.300 -0.809 0.000 0.959 114 R CA -0.598 55.161 56.100 -0.569 0.000 0.864 114 R CB 1.363 31.537 30.300 -0.210 0.000 1.159 114 R HN 0.439 nan 8.270 nan 0.000 0.446 115 Y N -0.039 120.051 120.300 -0.349 0.000 2.462 115 Y HA 0.342 4.891 4.550 -0.000 0.000 0.346 115 Y C 0.123 175.903 175.900 -0.200 0.000 0.976 115 Y CA -0.866 57.053 58.100 -0.303 0.000 1.044 115 Y CB 2.590 40.777 38.460 -0.455 0.000 1.230 115 Y HN 0.386 nan 8.280 nan 0.000 0.455 116 T N 4.198 118.790 114.554 0.063 0.000 2.770 116 T HA 0.436 4.785 4.350 -0.000 0.000 0.283 116 T C -0.466 174.252 174.700 0.031 0.000 0.988 116 T CA -0.635 61.501 62.100 0.059 0.000 0.957 116 T CB -0.003 68.939 68.868 0.123 0.000 0.930 116 T HN 0.191 nan 8.240 nan 0.000 0.443 117 F N 1.505 121.478 119.950 0.039 0.000 2.545 117 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 117 F C 1.574 177.281 175.800 -0.155 0.000 1.163 117 F CA -0.876 56.990 58.000 -0.224 0.000 1.331 117 F CB 0.287 38.737 39.000 -0.916 0.000 1.138 117 F HN 0.670 nan 8.300 nan 0.000 0.602 118 A N 2.351 125.222 122.820 0.085 0.000 2.169 118 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 118 A C 0.199 177.782 177.584 -0.001 0.000 1.153 118 A CA 0.233 52.263 52.037 -0.013 0.000 0.756 118 A CB -1.031 18.012 19.000 0.071 0.000 0.813 118 A HN 0.526 nan 8.150 nan 0.000 0.471 119 F N -2.547 117.533 119.950 0.217 0.000 2.523 119 F HA 0.789 5.316 4.527 -0.000 0.000 0.329 119 F C 0.548 176.516 175.800 0.281 0.000 1.061 119 F CA -1.444 56.659 58.000 0.173 0.000 0.967 119 F CB 0.317 39.377 39.000 0.098 0.000 1.218 119 F HN -0.005 nan 8.300 nan 0.000 0.480 120 G N -0.515 108.500 108.800 0.358 0.000 2.547 120 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 120 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 120 G C 0.382 175.216 174.900 -0.111 0.000 1.211 120 G CA -0.661 44.539 45.100 0.166 0.000 0.950 120 G HN 1.162 nan 8.290 nan 0.000 0.504 121 G N -1.083 107.340 108.800 -0.627 0.000 3.434 121 G HA2 0.175 4.135 3.960 -0.000 0.000 0.258 121 G HA3 0.175 4.135 3.960 -0.000 0.000 0.258 121 G C 0.474 175.086 174.900 -0.480 0.000 1.128 121 G CA -0.346 43.958 45.100 -1.326 0.000 0.792 121 G HN 0.820 nan 8.290 nan 0.000 0.539 122 N N -1.352 117.165 118.700 -0.305 0.000 2.482 122 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 122 N C 0.623 176.048 175.510 -0.141 0.000 1.236 122 N CA -0.594 52.292 53.050 -0.272 0.000 0.938 122 N CB 0.781 39.165 38.487 -0.171 0.000 1.128 122 N HN 0.004 nan 8.380 nan 0.000 0.448 123 Y N -0.304 120.019 120.300 0.038 0.000 2.274 123 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 123 Y C 1.537 177.447 175.900 0.017 0.000 1.145 123 Y CA 1.032 59.159 58.100 0.045 0.000 1.203 123 Y CB -0.400 38.097 38.460 0.061 0.000 0.984 123 Y HN 0.612 nan 8.280 nan 0.000 0.533 124 D N -0.407 120.087 120.400 0.158 0.000 2.104 124 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 124 D C 2.329 178.664 176.300 0.059 0.000 0.994 124 D CA 1.267 55.323 54.000 0.093 0.000 0.830 124 D CB -0.148 40.690 40.800 0.064 0.000 0.959 124 D HN 0.062 nan 8.370 nan 0.000 0.452 125 R N 0.601 121.126 120.500 0.041 0.000 2.062 125 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 125 R C 2.338 178.624 176.300 -0.023 0.000 1.136 125 R CA 1.046 57.156 56.100 0.015 0.000 0.948 125 R CB -0.871 29.456 30.300 0.046 0.000 0.845 125 R HN 0.191 nan 8.270 nan 0.000 0.430 126 L N 0.259 121.485 121.223 0.007 0.000 2.083 126 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 126 L C 2.304 179.181 176.870 0.012 0.000 1.083 126 L CA 1.747 56.591 54.840 0.007 0.000 0.752 126 L CB -0.484 41.642 42.059 0.111 0.000 0.899 126 L HN 0.356 nan 8.230 nan 0.000 0.433 127 E N -0.560 119.672 120.200 0.052 0.000 2.072 127 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 127 E C 2.189 178.784 176.600 -0.009 0.000 0.985 127 E CA 0.803 57.221 56.400 0.029 0.000 0.801 127 E CB -0.099 29.627 29.700 0.044 0.000 0.750 127 E HN 0.380 nan 8.360 nan 0.000 0.452 128 Q N 1.046 120.837 119.800 -0.014 0.000 2.045 128 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 128 Q C 2.264 178.224 176.000 -0.067 0.000 0.991 128 Q CA 1.472 57.256 55.803 -0.032 0.000 0.851 128 Q CB -0.217 28.506 28.738 -0.025 0.000 0.911 128 Q HN 0.344 nan 8.270 nan 0.000 0.418 129 L N -0.004 121.148 121.223 -0.119 0.000 2.093 129 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 129 L C 2.567 179.361 176.870 -0.125 0.000 1.085 129 L CA 0.996 55.729 54.840 -0.178 0.000 0.755 129 L CB -0.655 41.187 42.059 -0.363 0.000 0.904 129 L HN 0.177 nan 8.230 nan 0.000 0.435 130 A N -0.160 122.606 122.820 -0.090 0.000 2.014 130 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 130 A C 1.900 179.456 177.584 -0.047 0.000 1.163 130 A CA 1.071 53.070 52.037 -0.063 0.000 0.652 130 A CB -0.656 18.323 19.000 -0.034 0.000 0.808 130 A HN 0.545 nan 8.150 nan 0.000 0.449 131 G N -1.242 107.534 108.800 -0.041 0.000 2.160 131 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 131 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 131 G C -0.145 174.741 174.900 -0.022 0.000 1.008 131 G CA 0.477 45.559 45.100 -0.029 0.000 0.724 131 G HN 0.711 nan 8.290 nan 0.000 0.514 132 N N -1.323 117.366 118.700 -0.020 0.000 2.331 132 N HA 0.599 5.339 4.740 -0.000 0.000 0.280 132 N C -0.117 175.385 175.510 -0.013 0.000 1.155 132 N CA -1.007 52.033 53.050 -0.016 0.000 0.822 132 N CB 1.628 40.103 38.487 -0.019 0.000 1.619 132 N HN 0.117 nan 8.380 nan 0.000 0.476 133 L N 1.654 122.867 121.223 -0.017 0.000 2.439 133 L HA 0.334 4.673 4.340 -0.000 0.000 0.261 133 L C 1.810 178.657 176.870 -0.039 0.000 1.153 133 L CA -0.367 54.460 54.840 -0.023 0.000 0.808 133 L CB 0.654 42.697 42.059 -0.026 0.000 1.126 133 L HN 0.535 nan 8.230 nan 0.000 0.460 134 R N 0.742 121.200 120.500 -0.072 0.000 2.154 134 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 134 R C 1.805 178.058 176.300 -0.079 0.000 1.155 134 R CA 2.001 58.037 56.100 -0.107 0.000 0.979 134 R CB -0.217 29.948 30.300 -0.224 0.000 0.869 134 R HN 0.726 nan 8.270 nan 0.000 0.452 135 E N 0.012 120.173 120.200 -0.066 0.000 2.418 135 E HA -0.132 4.217 4.350 -0.000 0.000 0.197 135 E C 0.385 176.963 176.600 -0.037 0.000 1.026 135 E CA 1.091 57.461 56.400 -0.050 0.000 0.862 135 E CB -0.044 29.630 29.700 -0.043 0.000 0.799 135 E HN 0.441 nan 8.360 nan 0.000 0.518 136 N N 0.318 118.998 118.700 -0.034 0.000 2.204 136 N HA 0.271 5.011 4.740 -0.000 0.000 0.219 136 N C -0.822 174.673 175.510 -0.025 0.000 1.151 136 N CA -0.189 52.845 53.050 -0.026 0.000 0.867 136 N CB 0.814 39.288 38.487 -0.022 0.000 1.043 136 N HN 0.094 nan 8.380 nan 0.000 0.516 137 I N 1.439 121.992 120.570 -0.028 0.000 2.390 137 I HA 0.136 4.306 4.170 -0.000 0.000 0.283 137 I C -0.151 175.952 176.117 -0.023 0.000 1.016 137 I CA -0.633 60.654 61.300 -0.023 0.000 1.151 137 I CB 1.195 39.184 38.000 -0.018 0.000 1.293 137 I HN 0.006 nan 8.210 nan 0.000 0.458 138 E N 6.542 126.730 120.200 -0.020 0.000 2.452 138 E HA 0.215 4.564 4.350 -0.000 0.000 0.261 138 E C -0.815 175.775 176.600 -0.017 0.000 0.987 138 E CA 0.206 56.595 56.400 -0.019 0.000 0.926 138 E CB 0.862 30.552 29.700 -0.017 0.000 0.934 138 E HN 0.441 nan 8.360 nan 0.000 0.452 139 L N 1.579 122.790 121.223 -0.020 0.000 2.319 139 L HA 0.786 5.126 4.340 -0.000 0.000 0.267 139 L C 0.517 177.368 176.870 -0.031 0.000 1.011 139 L CA -0.579 54.248 54.840 -0.021 0.000 0.818 139 L CB 1.975 44.021 42.059 -0.022 0.000 1.316 139 L HN 0.795 nan 8.230 nan 0.000 0.432 140 G N 0.759 109.535 108.800 -0.041 0.000 2.369 140 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.293 140 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.293 140 G C -0.374 174.498 174.900 -0.047 0.000 1.301 140 G CA -0.197 44.868 45.100 -0.058 0.000 0.913 140 G HN 0.554 nan 8.290 nan 0.000 0.540 141 N N -0.539 118.133 118.700 -0.046 0.000 2.244 141 N HA 0.021 4.761 4.740 -0.000 0.000 0.183 141 N C 2.341 177.847 175.510 -0.006 0.000 1.016 141 N CA 2.862 55.903 53.050 -0.016 0.000 0.866 141 N CB -0.296 38.178 38.487 -0.022 0.000 0.980 141 N HN 0.811 nan 8.380 nan 0.000 0.430 142 G N 0.447 109.238 108.800 -0.015 0.000 2.414 142 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 142 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 142 G C -0.650 174.247 174.900 -0.005 0.000 1.188 142 G CA 0.436 45.530 45.100 -0.010 0.000 0.783 142 G HN 0.343 nan 8.290 nan 0.000 0.537 143 P HA -0.084 nan 4.420 nan 0.000 0.216 143 P C 1.975 179.276 177.300 0.002 0.000 1.153 143 P CA 0.584 63.681 63.100 -0.006 0.000 0.858 143 P CB -0.019 31.675 31.700 -0.009 0.000 0.789 144 L N 0.141 121.372 121.223 0.013 0.000 2.044 144 L HA -0.121 4.218 4.340 -0.000 0.000 0.205 144 L C 2.317 179.202 176.870 0.026 0.000 1.075 144 L CA 1.926 56.787 54.840 0.035 0.000 0.747 144 L CB -1.448 40.657 42.059 0.076 0.000 0.903 144 L HN -0.133 nan 8.230 nan 0.000 0.435 145 E N -0.003 120.208 120.200 0.019 0.000 2.070 145 E HA -0.290 4.059 4.350 -0.000 0.000 0.197 145 E C 1.993 178.596 176.600 0.005 0.000 1.004 145 E CA 2.148 58.552 56.400 0.007 0.000 0.805 145 E CB -0.227 29.478 29.700 0.008 0.000 0.744 145 E HN 0.636 nan 8.360 nan 0.000 0.451 146 E N -0.244 119.960 120.200 0.006 0.000 2.110 146 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 146 E C 2.066 178.664 176.600 -0.005 0.000 0.988 146 E CA 0.966 57.371 56.400 0.008 0.000 0.804 146 E CB -0.216 29.485 29.700 0.002 0.000 0.745 146 E HN 0.445 nan 8.360 nan 0.000 0.458 147 A N 1.014 123.822 122.820 -0.021 0.000 1.898 147 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 147 A C 2.161 179.701 177.584 -0.073 0.000 1.181 147 A CA 0.993 52.995 52.037 -0.058 0.000 0.620 147 A CB -0.549 18.423 19.000 -0.047 0.000 0.819 147 A HN 0.139 nan 8.150 nan 0.000 0.442 148 I N -0.275 120.273 120.570 -0.036 0.000 2.208 148 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 148 I C 2.704 178.811 176.117 -0.015 0.000 1.097 148 I CA 1.528 62.808 61.300 -0.034 0.000 1.363 148 I CB -0.257 37.730 38.000 -0.021 0.000 1.051 148 I HN 0.225 nan 8.210 nan 0.000 0.413 149 S N 0.476 116.180 115.700 0.006 0.000 2.368 149 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 149 S C 2.245 176.943 174.600 0.163 0.000 1.030 149 S CA 1.315 59.560 58.200 0.075 0.000 0.999 149 S CB -0.342 62.939 63.200 0.135 0.000 0.844 149 S HN 0.549 nan 8.310 nan 0.000 0.459 150 A N 1.117 123.984 122.820 0.079 0.000 1.902 150 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 150 A C 2.032 179.618 177.584 0.004 0.000 1.181 150 A CA 1.227 53.299 52.037 0.057 0.000 0.623 150 A CB -0.633 18.337 19.000 -0.050 0.000 0.818 150 A HN 0.380 nan 8.150 nan 0.000 0.443 151 L N -2.023 119.121 121.223 -0.131 0.000 2.056 151 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 151 L C 2.363 179.283 176.870 0.083 0.000 1.078 151 L CA 1.890 56.589 54.840 -0.236 0.000 0.749 151 L CB -1.148 40.541 42.059 -0.617 0.000 0.901 151 L HN 0.577 nan 8.230 nan 0.000 0.433 152 Y N -1.019 119.244 120.300 -0.062 0.000 2.114 152 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 152 Y C 1.986 177.798 175.900 -0.147 0.000 1.165 152 Y CA 1.838 59.853 58.100 -0.141 0.000 1.148 152 Y CB -0.266 37.970 38.460 -0.374 0.000 0.972 152 Y HN 0.184 nan 8.280 nan 0.000 0.504 153 Y N -1.698 118.708 120.300 0.176 0.000 2.490 153 Y HA -0.025 4.525 4.550 -0.000 0.000 0.281 153 Y C 1.752 177.690 175.900 0.063 0.000 1.174 153 Y CA -0.168 57.989 58.100 0.096 0.000 1.295 153 Y CB -0.925 37.617 38.460 0.136 0.000 1.062 153 Y HN 0.279 nan 8.280 nan 0.000 0.522 154 Y N 1.124 121.465 120.300 0.068 0.000 2.165 154 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 154 Y C 2.609 178.511 175.900 0.004 0.000 1.155 154 Y CA 1.596 59.696 58.100 0.000 0.000 1.164 154 Y CB -0.538 37.866 38.460 -0.092 0.000 0.978 154 Y HN 0.164 nan 8.280 nan 0.000 0.513 155 S N -1.645 114.033 115.700 -0.036 0.000 2.447 155 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 155 S C 1.599 176.148 174.600 -0.084 0.000 1.006 155 S CA 1.329 59.501 58.200 -0.046 0.000 0.957 155 S CB -1.130 62.135 63.200 0.107 0.000 0.773 155 S HN 0.588 nan 8.310 nan 0.000 0.507 156 T N -3.352 111.181 114.554 -0.035 0.000 3.105 156 T HA 0.585 4.935 4.350 -0.000 0.000 0.253 156 T C 1.421 176.102 174.700 -0.032 0.000 1.047 156 T CA 0.343 62.437 62.100 -0.009 0.000 0.944 156 T CB 0.134 69.039 68.868 0.062 0.000 1.016 156 T HN 1.102 nan 8.240 nan 0.000 0.544 157 G N 0.505 109.253 108.800 -0.086 0.000 2.175 157 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 157 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 157 G C 1.050 175.931 174.900 -0.031 0.000 0.982 157 G CA -0.061 44.989 45.100 -0.083 0.000 0.641 157 G HN 0.862 nan 8.290 nan 0.000 0.527 158 G N -0.699 108.109 108.800 0.013 0.000 2.572 158 G HA2 0.333 4.293 3.960 -0.000 0.000 0.216 158 G HA3 0.333 4.293 3.960 -0.000 0.000 0.216 158 G C 0.600 175.532 174.900 0.052 0.000 1.133 158 G CA 1.620 46.724 45.100 0.006 0.000 0.791 158 G HN 0.756 nan 8.290 nan 0.000 0.538 159 T N 1.441 116.064 114.554 0.115 0.000 2.786 159 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 159 T C -0.230 174.570 174.700 0.166 0.000 0.992 159 T CA -0.473 61.716 62.100 0.148 0.000 0.954 159 T CB 1.943 70.946 68.868 0.225 0.000 0.934 159 T HN 0.182 nan 8.240 nan 0.000 0.440 160 Q N 1.802 121.654 119.800 0.086 0.000 2.368 160 Q HA 0.230 4.570 4.340 -0.000 0.000 0.237 160 Q C 1.104 177.147 176.000 0.072 0.000 0.987 160 Q CA -0.650 55.199 55.803 0.078 0.000 0.896 160 Q CB 1.020 29.774 28.738 0.027 0.000 1.241 160 Q HN 0.448 nan 8.270 nan 0.000 0.485 161 L N 3.541 124.810 121.223 0.077 0.000 2.042 161 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 161 L C -0.976 175.831 176.870 -0.106 0.000 1.076 161 L CA 2.149 56.986 54.840 -0.005 0.000 0.749 161 L CB -1.231 40.827 42.059 -0.001 0.000 0.893 161 L HN 0.563 nan 8.230 nan 0.000 0.432 162 P HA -0.115 nan 4.420 nan 0.000 0.215 162 P C 1.631 178.874 177.300 -0.095 0.000 1.153 162 P CA 1.829 64.876 63.100 -0.087 0.000 0.853 162 P CB -0.128 31.539 31.700 -0.055 0.000 0.788 163 T N -0.089 114.417 114.554 -0.080 0.000 2.746 163 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 163 T C 1.697 176.294 174.700 -0.172 0.000 1.039 163 T CA 1.052 63.097 62.100 -0.091 0.000 1.142 163 T CB -0.940 67.896 68.868 -0.053 0.000 0.866 163 T HN 0.001 nan 8.240 nan 0.000 0.444 164 L N 1.340 122.423 121.223 -0.234 0.000 1.989 164 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 164 L C 2.649 179.196 176.870 -0.538 0.000 1.071 164 L CA 2.056 56.607 54.840 -0.482 0.000 0.749 164 L CB -0.921 40.774 42.059 -0.607 0.000 0.890 164 L HN 0.222 nan 8.230 nan 0.000 0.431 165 A N -0.403 122.255 122.820 -0.270 0.000 1.908 165 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 165 A C 2.527 180.101 177.584 -0.016 0.000 1.181 165 A CA 1.991 53.995 52.037 -0.055 0.000 0.627 165 A CB -0.746 18.190 19.000 -0.107 0.000 0.818 165 A HN 0.542 nan 8.150 nan 0.000 0.445 166 R N -0.227 120.228 120.500 -0.075 0.000 2.083 166 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 166 R C 2.332 178.610 176.300 -0.038 0.000 1.137 166 R CA 1.928 58.005 56.100 -0.037 0.000 0.951 166 R CB -0.329 29.939 30.300 -0.053 0.000 0.851 166 R HN 0.495 nan 8.270 nan 0.000 0.434 167 S N 0.257 115.874 115.700 -0.138 0.000 2.368 167 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 167 S C 1.575 176.118 174.600 -0.095 0.000 1.030 167 S CA 1.244 59.342 58.200 -0.171 0.000 0.999 167 S CB -0.334 62.679 63.200 -0.311 0.000 0.844 167 S HN 0.234 nan 8.310 nan 0.000 0.459 168 F N 1.695 121.640 119.950 -0.008 0.000 2.091 168 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 168 F C 2.114 177.964 175.800 0.083 0.000 1.103 168 F CA 0.282 58.324 58.000 0.070 0.000 1.228 168 F CB -1.078 38.047 39.000 0.209 0.000 0.984 168 F HN 0.148 nan 8.300 nan 0.000 0.477 169 I N -0.321 120.419 120.570 0.284 0.000 2.208 169 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 169 I C 2.373 178.601 176.117 0.185 0.000 1.097 169 I CA 1.345 62.801 61.300 0.260 0.000 1.363 169 I CB -0.465 37.649 38.000 0.190 0.000 1.051 169 I HN 0.079 nan 8.210 nan 0.000 0.413 170 I N -0.159 120.478 120.570 0.112 0.000 2.142 170 I HA -0.361 3.808 4.170 -0.000 0.000 0.240 170 I C 2.689 178.864 176.117 0.096 0.000 1.078 170 I CA 1.424 62.769 61.300 0.074 0.000 1.343 170 I CB -0.498 37.521 38.000 0.032 0.000 1.046 170 I HN 0.347 nan 8.210 nan 0.000 0.405 171 C N 0.709 120.075 119.300 0.111 0.000 2.429 171 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 171 C C 2.764 177.817 174.990 0.106 0.000 1.262 171 C CA 0.589 59.679 59.018 0.119 0.000 1.733 171 C CB -0.848 26.977 27.740 0.141 0.000 2.010 171 C HN 0.428 nan 8.230 nan 0.000 0.483 172 I N 0.443 121.069 120.570 0.093 0.000 2.179 172 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 172 I C 2.704 178.850 176.117 0.050 0.000 1.088 172 I CA 1.648 62.928 61.300 -0.033 0.000 1.357 172 I CB -0.525 37.390 38.000 -0.141 0.000 1.051 172 I HN 0.482 nan 8.210 nan 0.000 0.409 173 Q N -0.053 119.833 119.800 0.143 0.000 2.083 173 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 173 Q C 2.238 178.305 176.000 0.111 0.000 0.969 173 Q CA 1.307 57.194 55.803 0.139 0.000 0.838 173 Q CB -0.082 28.716 28.738 0.100 0.000 0.900 173 Q HN 0.528 nan 8.270 nan 0.000 0.436 174 M N -0.487 119.180 119.600 0.110 0.000 2.562 174 M HA -0.022 4.458 4.480 -0.000 0.000 0.257 174 M C 1.372 177.801 176.300 0.216 0.000 1.099 174 M CA 1.025 56.413 55.300 0.147 0.000 1.099 174 M CB 0.219 32.882 32.600 0.105 0.000 1.427 174 M HN 0.213 nan 8.290 nan 0.000 0.489 175 I N -2.025 118.632 120.570 0.145 0.000 3.523 175 I HA -0.020 4.150 4.170 -0.000 0.000 0.244 175 I C 2.205 178.314 176.117 -0.013 0.000 1.110 175 I CA 0.242 61.607 61.300 0.108 0.000 1.517 175 I CB -0.203 37.903 38.000 0.176 0.000 1.505 175 I HN -0.041 nan 8.210 nan 0.000 0.460 176 S N 0.823 116.500 115.700 -0.038 0.000 2.348 176 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 176 S C 1.821 176.362 174.600 -0.097 0.000 1.033 176 S CA 1.341 59.476 58.200 -0.108 0.000 1.010 176 S CB -0.240 62.843 63.200 -0.195 0.000 0.891 176 S HN 0.341 nan 8.310 nan 0.000 0.442 177 E N 1.538 121.742 120.200 0.007 0.000 2.106 177 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 177 E C 2.326 179.020 176.600 0.158 0.000 0.984 177 E CA 0.961 57.428 56.400 0.112 0.000 0.806 177 E CB -0.494 29.326 29.700 0.199 0.000 0.750 177 E HN 0.487 nan 8.360 nan 0.000 0.458 178 A N 1.682 124.565 122.820 0.105 0.000 1.933 178 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 178 A C 2.438 180.013 177.584 -0.015 0.000 1.175 178 A CA 1.902 53.997 52.037 0.096 0.000 0.628 178 A CB -0.519 18.566 19.000 0.141 0.000 0.814 178 A HN 0.261 nan 8.150 nan 0.000 0.444 179 A N -0.102 122.654 122.820 -0.105 0.000 1.902 179 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 179 A C 2.226 179.725 177.584 -0.141 0.000 1.181 179 A CA 1.563 53.503 52.037 -0.161 0.000 0.623 179 A CB -0.434 18.450 19.000 -0.193 0.000 0.818 179 A HN 0.554 nan 8.150 nan 0.000 0.443 180 R N -2.367 118.006 120.500 -0.211 0.000 2.115 180 R HA 0.036 4.375 4.340 -0.000 0.000 0.230 180 R C -0.674 175.395 176.300 -0.385 0.000 1.111 180 R CA 0.706 56.561 56.100 -0.410 0.000 0.976 180 R CB -0.068 29.657 30.300 -0.958 0.000 0.870 180 R HN 0.457 nan 8.270 nan 0.000 0.445 181 F N -0.165 119.795 119.950 0.016 0.000 2.539 181 F HA 0.203 4.730 4.527 -0.000 0.000 0.328 181 F C 0.574 176.428 175.800 0.090 0.000 1.148 181 F CA -0.927 57.132 58.000 0.097 0.000 0.940 181 F CB 2.054 41.129 39.000 0.125 0.000 1.194 181 F HN -0.292 nan 8.300 nan 0.000 0.438 182 Q N 1.420 121.371 119.800 0.252 0.000 2.248 182 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 182 Q C 1.701 177.820 176.000 0.199 0.000 0.984 182 Q CA 1.751 57.657 55.803 0.171 0.000 0.875 182 Q CB -0.316 28.504 28.738 0.136 0.000 0.910 182 Q HN 0.807 nan 8.270 nan 0.000 0.433 183 Y N 0.251 120.644 120.300 0.154 0.000 2.200 183 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 183 Y C 1.655 177.590 175.900 0.058 0.000 1.137 183 Y CA 1.355 59.501 58.100 0.078 0.000 1.163 183 Y CB 0.096 38.576 38.460 0.033 0.000 0.988 183 Y HN 0.056 nan 8.280 nan 0.000 0.518 184 I N -0.099 120.623 120.570 0.253 0.000 2.333 184 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 184 I C 2.444 178.624 176.117 0.106 0.000 1.106 184 I CA 1.427 62.811 61.300 0.139 0.000 1.411 184 I CB -0.493 37.618 38.000 0.185 0.000 1.082 184 I HN 0.293 nan 8.210 nan 0.000 0.420 185 E N 1.473 121.761 120.200 0.147 0.000 2.086 185 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 185 E C 2.213 178.902 176.600 0.148 0.000 1.012 185 E CA 1.812 58.315 56.400 0.171 0.000 0.812 185 E CB -0.258 29.485 29.700 0.072 0.000 0.743 185 E HN 0.524 nan 8.360 nan 0.000 0.453 186 G N 0.721 109.534 108.800 0.022 0.000 2.418 186 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 186 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 186 G C 1.402 176.245 174.900 -0.094 0.000 1.158 186 G CA 0.777 45.848 45.100 -0.050 0.000 0.771 186 G HN 0.286 nan 8.290 nan 0.000 0.545 187 E N -0.117 119.985 120.200 -0.164 0.000 2.110 187 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 187 E C 2.638 179.197 176.600 -0.069 0.000 0.988 187 E CA 0.804 57.121 56.400 -0.139 0.000 0.804 187 E CB -0.175 29.435 29.700 -0.150 0.000 0.745 187 E HN 0.311 nan 8.360 nan 0.000 0.458 188 M N 0.210 119.787 119.600 -0.039 0.000 2.175 188 M HA -0.074 4.405 4.480 -0.000 0.000 0.264 188 M C 2.091 178.275 176.300 -0.193 0.000 1.063 188 M CA 1.227 56.448 55.300 -0.132 0.000 1.119 188 M CB -0.901 31.599 32.600 -0.166 0.000 1.377 188 M HN 0.015 nan 8.290 nan 0.000 0.415 189 R N -0.529 119.945 120.500 -0.043 0.000 2.081 189 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 189 R C 2.233 178.493 176.300 -0.067 0.000 1.131 189 R CA 1.856 57.951 56.100 -0.009 0.000 0.960 189 R CB -0.618 29.730 30.300 0.079 0.000 0.856 189 R HN 0.355 nan 8.270 nan 0.000 0.436 190 T N 0.480 115.013 114.554 -0.035 0.000 2.684 190 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 190 T C 1.770 176.487 174.700 0.028 0.000 1.036 190 T CA 1.359 63.472 62.100 0.022 0.000 1.148 190 T CB -0.138 68.772 68.868 0.070 0.000 0.863 190 T HN 0.283 nan 8.240 nan 0.000 0.436 191 R N 0.150 120.639 120.500 -0.018 0.000 2.081 191 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 191 R C 2.413 178.678 176.300 -0.057 0.000 1.131 191 R CA 1.218 57.306 56.100 -0.020 0.000 0.960 191 R CB -0.449 29.816 30.300 -0.058 0.000 0.856 191 R HN 0.404 nan 8.270 nan 0.000 0.436 192 I N -0.002 120.499 120.570 -0.116 0.000 2.202 192 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 192 I C 2.705 178.735 176.117 -0.144 0.000 1.091 192 I CA 1.151 62.380 61.300 -0.118 0.000 1.368 192 I CB -0.261 37.663 38.000 -0.126 0.000 1.058 192 I HN 0.122 nan 8.210 nan 0.000 0.410 193 R N 0.461 120.818 120.500 -0.238 0.000 2.096 193 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 193 R C 1.183 177.151 176.300 -0.553 0.000 1.139 193 R CA 1.958 57.786 56.100 -0.454 0.000 0.952 193 R CB -0.126 29.755 30.300 -0.699 0.000 0.854 193 R HN 0.326 nan 8.270 nan 0.000 0.436 194 Y N 0.139 120.424 120.300 -0.024 0.000 2.658 194 Y HA 0.194 4.744 4.550 -0.000 0.000 0.276 194 Y C 0.095 175.979 175.900 -0.027 0.000 1.167 194 Y CA -0.423 57.663 58.100 -0.024 0.000 1.230 194 Y CB -0.204 38.242 38.460 -0.024 0.000 1.144 194 Y HN 0.217 nan 8.280 nan 0.000 0.529 195 N N 1.415 120.135 118.700 0.033 0.000 2.708 195 N HA -0.296 4.443 4.740 -0.000 0.000 0.251 195 N C -0.455 175.072 175.510 0.029 0.000 1.017 195 N CA 0.430 53.488 53.050 0.013 0.000 0.742 195 N CB -0.678 37.814 38.487 0.008 0.000 0.943 195 N HN 0.438 nan 8.380 nan 0.000 0.539 196 R N 0.601 121.125 120.500 0.041 0.000 2.407 196 R HA 0.426 4.766 4.340 -0.000 0.000 0.303 196 R C 0.002 176.304 176.300 0.003 0.000 0.981 196 R CA -0.774 55.344 56.100 0.030 0.000 0.905 196 R CB 0.724 31.055 30.300 0.051 0.000 1.099 196 R HN 0.397 nan 8.270 nan 0.000 0.459 197 R N 1.463 121.960 120.500 -0.005 0.000 2.514 197 R HA 0.613 4.953 4.340 -0.000 0.000 0.301 197 R C -1.360 174.932 176.300 -0.013 0.000 0.962 197 R CA -0.805 55.287 56.100 -0.013 0.000 0.882 197 R CB 1.797 32.088 30.300 -0.014 0.000 1.143 197 R HN 0.717 nan 8.270 nan 0.000 0.452 198 S N 0.698 116.388 115.700 -0.017 0.000 2.558 198 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 198 S C -0.759 173.829 174.600 -0.021 0.000 1.143 198 S CA -0.983 57.206 58.200 -0.017 0.000 0.865 198 S CB 1.389 64.579 63.200 -0.015 0.000 1.102 198 S HN 0.903 nan 8.310 nan 0.000 0.454 199 A N 2.463 125.270 122.820 -0.022 0.000 2.386 199 A HA 0.728 5.048 4.320 -0.000 0.000 0.248 199 A C -2.242 175.325 177.584 -0.029 0.000 1.082 199 A CA -1.405 50.616 52.037 -0.027 0.000 0.789 199 A CB -0.665 18.318 19.000 -0.028 0.000 1.025 199 A HN 0.714 nan 8.150 nan 0.000 0.490 200 P HA 0.157 nan 4.420 nan 0.000 0.271 200 P C -0.923 176.358 177.300 -0.032 0.000 1.216 200 P CA -0.087 62.992 63.100 -0.035 0.000 0.771 200 P CB 0.626 32.294 31.700 -0.053 0.000 0.864 201 D N 3.512 123.902 120.400 -0.017 0.000 2.411 201 D HA 0.173 4.813 4.640 -0.000 0.000 0.251 201 D C -1.935 174.353 176.300 -0.021 0.000 1.201 201 D CA -2.037 51.955 54.000 -0.013 0.000 0.996 201 D CB -0.794 40.006 40.800 0.001 0.000 1.101 201 D HN 0.096 nan 8.370 nan 0.000 0.504 202 P HA -0.140 nan 4.420 nan 0.000 0.222 202 P C 1.333 178.598 177.300 -0.058 0.000 1.147 202 P CA 1.705 64.783 63.100 -0.037 0.000 0.790 202 P CB -0.062 31.622 31.700 -0.026 0.000 0.780 203 S N -1.400 114.270 115.700 -0.049 0.000 2.382 203 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 203 S C 1.919 176.437 174.600 -0.136 0.000 1.027 203 S CA 1.465 59.596 58.200 -0.115 0.000 0.991 203 S CB -1.600 61.558 63.200 -0.070 0.000 0.823 203 S HN -0.022 nan 8.310 nan 0.000 0.469 204 V N 2.103 122.001 119.914 -0.026 0.000 2.323 204 V HA -0.056 4.064 4.120 -0.000 0.000 0.244 204 V C 2.609 178.628 176.094 -0.125 0.000 1.041 204 V CA 1.287 63.557 62.300 -0.050 0.000 1.025 204 V CB -0.669 31.153 31.823 -0.002 0.000 0.656 204 V HN 0.426 nan 8.190 nan 0.000 0.451 205 I N 1.511 122.019 120.570 -0.102 0.000 2.163 205 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 205 I C 2.799 178.859 176.117 -0.094 0.000 1.085 205 I CA 2.536 63.769 61.300 -0.112 0.000 1.347 205 I CB -1.825 36.120 38.000 -0.092 0.000 1.044 205 I HN 0.549 nan 8.210 nan 0.000 0.408 206 T N -0.736 113.761 114.554 -0.095 0.000 2.857 206 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 206 T C 2.114 176.762 174.700 -0.086 0.000 1.048 206 T CA 0.747 62.806 62.100 -0.069 0.000 1.139 206 T CB -0.753 68.079 68.868 -0.059 0.000 0.874 206 T HN 0.229 nan 8.240 nan 0.000 0.455 207 L N 0.801 121.890 121.223 -0.223 0.000 2.012 207 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 207 L C 3.066 179.810 176.870 -0.209 0.000 1.073 207 L CA 1.869 56.462 54.840 -0.412 0.000 0.748 207 L CB -0.597 40.879 42.059 -0.971 0.000 0.891 207 L HN 0.376 nan 8.230 nan 0.000 0.431 208 E N -0.045 120.076 120.200 -0.132 0.000 2.058 208 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 208 E C 1.924 178.692 176.600 0.280 0.000 0.997 208 E CA 1.361 57.862 56.400 0.167 0.000 0.801 208 E CB -0.152 29.599 29.700 0.085 0.000 0.746 208 E HN 0.466 nan 8.360 nan 0.000 0.450 209 N N 0.257 119.051 118.700 0.156 0.000 2.223 209 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 209 N C 1.410 177.033 175.510 0.187 0.000 1.016 209 N CA 0.880 54.029 53.050 0.165 0.000 0.863 209 N CB -0.054 38.483 38.487 0.083 0.000 0.983 209 N HN -0.052 nan 8.380 nan 0.000 0.429 210 S N -0.598 115.221 115.700 0.197 0.000 2.556 210 S HA 0.035 4.505 4.470 -0.000 0.000 0.216 210 S C 1.165 175.951 174.600 0.309 0.000 0.970 210 S CA -0.595 57.722 58.200 0.195 0.000 0.912 210 S CB 0.046 63.329 63.200 0.138 0.000 0.790 210 S HN 0.482 nan 8.310 nan 0.000 0.504 211 W N 2.957 124.415 121.300 0.264 0.000 2.338 211 W HA -0.078 4.582 4.660 -0.000 0.000 0.304 211 W C 2.054 178.637 176.519 0.106 0.000 1.212 211 W CA 1.506 59.033 57.345 0.303 0.000 1.264 211 W CB -0.824 28.838 29.460 0.337 0.000 1.142 211 W HN 0.276 nan 8.180 nan 0.000 0.512 212 G N -0.235 108.607 108.800 0.070 0.000 2.402 212 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 212 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 212 G C 1.161 175.935 174.900 -0.211 0.000 1.162 212 G CA 1.295 46.266 45.100 -0.216 0.000 0.777 212 G HN 0.201 nan 8.290 nan 0.000 0.539 213 D N 0.385 120.729 120.400 -0.094 0.000 2.149 213 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 213 D C 2.639 178.828 176.300 -0.186 0.000 0.972 213 D CA 0.306 54.233 54.000 -0.122 0.000 0.835 213 D CB -0.162 40.603 40.800 -0.058 0.000 0.966 213 D HN 0.279 nan 8.370 nan 0.000 0.476 214 L N 0.448 121.602 121.223 -0.115 0.000 2.083 214 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 214 L C 2.451 179.186 176.870 -0.225 0.000 1.083 214 L CA 0.807 55.583 54.840 -0.107 0.000 0.752 214 L CB -0.308 41.810 42.059 0.100 0.000 0.899 214 L HN -0.065 nan 8.230 nan 0.000 0.433 215 S N -0.665 114.832 115.700 -0.338 0.000 2.353 215 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 215 S C 2.017 176.423 174.600 -0.324 0.000 1.035 215 S CA 1.976 59.936 58.200 -0.401 0.000 1.025 215 S CB -0.406 62.401 63.200 -0.655 0.000 0.902 215 S HN 0.460 nan 8.310 nan 0.000 0.440 216 T N 2.450 116.815 114.554 -0.314 0.000 2.708 216 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 216 T C 2.147 176.657 174.700 -0.317 0.000 1.037 216 T CA 1.253 63.187 62.100 -0.277 0.000 1.146 216 T CB -0.571 68.159 68.868 -0.230 0.000 0.865 216 T HN 0.461 nan 8.240 nan 0.000 0.435 217 A N 1.039 123.588 122.820 -0.452 0.000 1.902 217 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 217 A C 2.301 179.483 177.584 -0.670 0.000 1.181 217 A CA 1.228 52.814 52.037 -0.751 0.000 0.623 217 A CB -0.790 17.357 19.000 -1.421 0.000 0.818 217 A HN 0.524 nan 8.150 nan 0.000 0.443 218 I N -0.733 119.584 120.570 -0.422 0.000 2.202 218 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 218 I C 2.766 178.854 176.117 -0.047 0.000 1.091 218 I CA 1.529 62.788 61.300 -0.068 0.000 1.368 218 I CB -0.364 37.655 38.000 0.032 0.000 1.058 218 I HN 0.419 nan 8.210 nan 0.000 0.410 219 Q N 0.340 120.069 119.800 -0.119 0.000 2.172 219 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 219 Q C 1.358 177.301 176.000 -0.095 0.000 0.964 219 Q CA 1.020 56.759 55.803 -0.106 0.000 0.855 219 Q CB 0.050 28.669 28.738 -0.198 0.000 0.918 219 Q HN 0.540 nan 8.270 nan 0.000 0.444 220 E N 0.828 120.951 120.200 -0.128 0.000 2.463 220 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 220 E C 0.103 176.669 176.600 -0.056 0.000 1.041 220 E CA -0.121 56.222 56.400 -0.096 0.000 0.879 220 E CB 0.479 30.107 29.700 -0.120 0.000 0.997 220 E HN 0.189 nan 8.360 nan 0.000 0.478 221 S N 0.625 116.309 115.700 -0.028 0.000 2.600 221 S HA 0.126 4.596 4.470 -0.000 0.000 0.265 221 S C 0.144 174.774 174.600 0.050 0.000 1.325 221 S CA -0.668 57.556 58.200 0.041 0.000 1.002 221 S CB 0.745 64.008 63.200 0.104 0.000 0.921 221 S HN -0.006 nan 8.310 nan 0.000 0.554 222 N N 1.652 120.388 118.700 0.059 0.000 2.558 222 N HA 0.273 5.013 4.740 -0.000 0.000 0.233 222 N C -0.710 174.834 175.510 0.057 0.000 1.038 222 N CA -0.244 52.837 53.050 0.052 0.000 0.934 222 N CB 0.107 38.620 38.487 0.042 0.000 1.175 222 N HN 0.699 nan 8.380 nan 0.000 0.512 223 Q N 1.049 120.905 119.800 0.093 0.000 2.481 223 Q HA -0.266 4.074 4.340 -0.000 0.000 0.272 223 Q C 0.911 176.934 176.000 0.038 0.000 1.157 223 Q CA 0.734 56.616 55.803 0.131 0.000 0.935 223 Q CB -1.690 27.103 28.738 0.091 0.000 1.338 223 Q HN 0.952 nan 8.270 nan 0.000 0.494 224 G N -1.969 106.738 108.800 -0.155 0.000 2.259 224 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 224 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 224 G C 0.187 175.034 174.900 -0.089 0.000 1.001 224 G CA -0.176 44.695 45.100 -0.381 0.000 0.627 224 G HN 1.113 nan 8.290 nan 0.000 0.501 225 A N 1.221 124.045 122.820 0.007 0.000 2.320 225 A HA 0.691 5.011 4.320 -0.000 0.000 0.287 225 A C -0.020 177.699 177.584 0.225 0.000 1.181 225 A CA -0.404 51.663 52.037 0.050 0.000 0.831 225 A CB 0.136 19.152 19.000 0.027 0.000 1.102 225 A HN 0.492 nan 8.150 nan 0.000 0.513 226 F N 1.657 121.603 119.950 -0.006 0.000 2.443 226 F HA 0.355 4.882 4.527 -0.000 0.000 0.353 226 F C 1.526 177.332 175.800 0.011 0.000 1.101 226 F CA -0.511 57.484 58.000 -0.007 0.000 1.226 226 F CB 0.652 39.647 39.000 -0.009 0.000 1.140 226 F HN 0.718 nan 8.300 nan 0.000 0.557 227 A N 2.311 125.229 122.820 0.164 0.000 1.930 227 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 227 A C 0.825 178.468 177.584 0.099 0.000 1.175 227 A CA 1.123 53.214 52.037 0.091 0.000 0.627 227 A CB -0.254 18.763 19.000 0.028 0.000 0.815 227 A HN 0.504 nan 8.150 nan 0.000 0.443 228 S N 0.486 116.251 115.700 0.108 0.000 2.594 228 S HA 0.532 5.002 4.470 -0.000 0.000 0.296 228 S C -2.932 171.754 174.600 0.142 0.000 1.124 228 S CA -1.087 57.165 58.200 0.086 0.000 1.011 228 S CB 2.046 65.258 63.200 0.019 0.000 1.016 228 S HN 0.230 nan 8.310 nan 0.000 0.485 229 P HA 0.306 nan 4.420 nan 0.000 0.271 229 P C -0.915 176.393 177.300 0.014 0.000 1.218 229 P CA -0.246 62.849 63.100 -0.010 0.000 0.780 229 P CB 0.515 32.043 31.700 -0.287 0.000 0.901 230 I N 2.708 123.315 120.570 0.061 0.000 2.354 230 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 230 I C 0.562 176.675 176.117 -0.006 0.000 0.989 230 I CA -0.796 60.536 61.300 0.052 0.000 1.188 230 I CB 1.339 39.424 38.000 0.142 0.000 1.342 230 I HN 0.129 nan 8.210 nan 0.000 0.457 231 Q N 7.040 126.836 119.800 -0.008 0.000 2.296 231 Q HA 0.549 4.889 4.340 -0.000 0.000 0.257 231 Q C -0.573 175.448 176.000 0.034 0.000 0.942 231 Q CA -0.192 55.609 55.803 -0.003 0.000 0.939 231 Q CB 2.124 30.857 28.738 -0.010 0.000 1.198 231 Q HN 0.575 nan 8.270 nan 0.000 0.429 232 L N 0.994 122.260 121.223 0.072 0.000 2.299 232 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 232 L C 0.150 177.048 176.870 0.046 0.000 1.012 232 L CA -0.949 53.919 54.840 0.046 0.000 0.816 232 L CB 1.411 43.489 42.059 0.033 0.000 1.355 232 L HN 0.443 nan 8.230 nan 0.000 0.457 233 Q N -0.257 119.536 119.800 -0.012 0.000 2.387 233 Q HA 0.494 4.834 4.340 -0.000 0.000 0.273 233 Q C -1.175 174.792 176.000 -0.055 0.000 1.089 233 Q CA -0.862 54.940 55.803 -0.001 0.000 0.824 233 Q CB 2.929 31.660 28.738 -0.012 0.000 1.367 233 Q HN 0.411 nan 8.270 nan 0.000 0.443 234 R N 0.337 120.825 120.500 -0.019 0.000 2.652 234 R HA 0.245 4.585 4.340 -0.000 0.000 0.271 234 R C 1.121 177.407 176.300 -0.023 0.000 1.129 234 R CA -0.370 55.700 56.100 -0.050 0.000 1.200 234 R CB 0.481 30.787 30.300 0.010 0.000 1.146 234 R HN 0.529 nan 8.270 nan 0.000 0.581 235 R N 1.030 121.528 120.500 -0.003 0.000 2.170 235 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 235 R C 1.185 177.489 176.300 0.007 0.000 1.145 235 R CA 1.678 57.787 56.100 0.015 0.000 0.984 235 R CB -0.458 29.861 30.300 0.032 0.000 0.869 235 R HN 0.615 nan 8.270 nan 0.000 0.455 236 N N -0.179 118.527 118.700 0.009 0.000 2.336 236 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 236 N C 1.039 176.553 175.510 0.007 0.000 1.113 236 N CA 0.889 53.944 53.050 0.009 0.000 0.858 236 N CB 0.711 39.206 38.487 0.013 0.000 0.970 236 N HN 0.318 nan 8.380 nan 0.000 0.471 237 G N -0.252 108.552 108.800 0.006 0.000 2.195 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 237 G C 0.077 174.986 174.900 0.015 0.000 0.984 237 G CA 0.357 45.460 45.100 0.004 0.000 0.633 237 G HN 0.866 nan 8.290 nan 0.000 0.525 238 S N 0.125 115.841 115.700 0.026 0.000 2.585 238 S HA 0.578 5.048 4.470 -0.000 0.000 0.273 238 S C 0.402 175.037 174.600 0.058 0.000 1.339 238 S CA 0.050 58.274 58.200 0.039 0.000 1.028 238 S CB 1.335 64.562 63.200 0.045 0.000 0.906 238 S HN 0.501 nan 8.310 nan 0.000 0.528 239 K N 0.920 121.353 120.400 0.054 0.000 2.382 239 K HA 0.314 4.634 4.320 -0.000 0.000 0.275 239 K C -0.895 175.782 176.600 0.129 0.000 1.009 239 K CA 0.132 56.459 56.287 0.067 0.000 0.970 239 K CB 0.239 32.756 32.500 0.029 0.000 0.934 239 K HN 0.599 nan 8.250 nan 0.000 0.479 240 F N 1.227 121.151 119.950 -0.043 0.000 2.579 240 F HA 0.229 4.756 4.527 -0.000 0.000 0.325 240 F C -0.909 174.837 175.800 -0.089 0.000 1.162 240 F CA -0.452 57.518 58.000 -0.050 0.000 0.946 240 F CB 1.467 40.432 39.000 -0.058 0.000 1.211 240 F HN 0.366 nan 8.300 nan 0.000 0.447 241 S N 4.548 120.028 115.700 -0.367 0.000 2.499 241 S HA 0.602 5.072 4.470 -0.000 0.000 0.279 241 S C -0.712 173.526 174.600 -0.603 0.000 1.219 241 S CA -0.667 57.264 58.200 -0.448 0.000 1.062 241 S CB 1.561 64.429 63.200 -0.552 0.000 0.978 241 S HN 0.411 nan 8.310 nan 0.000 0.489 242 V N 4.345 124.003 119.914 -0.426 0.000 2.347 242 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 242 V C -0.688 175.070 176.094 -0.560 0.000 1.021 242 V CA -0.380 61.732 62.300 -0.315 0.000 0.847 242 V CB 0.593 32.428 31.823 0.021 0.000 0.990 242 V HN 0.973 nan 8.190 nan 0.000 0.444 243 Y N 1.254 121.333 120.300 -0.368 0.000 2.442 243 Y HA 0.389 4.939 4.550 -0.000 0.000 0.250 243 Y C 0.893 176.333 175.900 -0.766 0.000 1.113 243 Y CA -0.217 57.641 58.100 -0.403 0.000 1.273 243 Y CB 0.808 39.126 38.460 -0.237 0.000 1.138 243 Y HN 0.574 nan 8.280 nan 0.000 0.522 244 D N -1.298 118.560 120.400 -0.903 0.000 2.654 244 D HA 0.058 4.698 4.640 -0.000 0.000 0.231 244 D C 0.279 176.191 176.300 -0.646 0.000 1.239 244 D CA -0.151 53.411 54.000 -0.728 0.000 0.790 244 D CB 2.827 43.463 40.800 -0.272 0.000 1.480 244 D HN -0.104 nan 8.370 nan 0.000 0.442 245 V N 3.006 122.720 119.914 -0.333 0.000 2.594 245 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 245 V C 2.180 178.252 176.094 -0.037 0.000 1.069 245 V CA 3.100 65.361 62.300 -0.064 0.000 1.082 245 V CB -0.409 31.376 31.823 -0.062 0.000 0.680 245 V HN 0.652 nan 8.190 nan 0.000 0.469 246 S N 0.102 115.762 115.700 -0.066 0.000 2.383 246 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 246 S C 1.908 176.525 174.600 0.028 0.000 1.030 246 S CA 1.862 60.062 58.200 -0.000 0.000 1.002 246 S CB -0.717 62.478 63.200 -0.009 0.000 0.829 246 S HN 0.540 nan 8.310 nan 0.000 0.467 247 I N 0.948 121.529 120.570 0.018 0.000 3.001 247 I HA 0.211 4.381 4.170 -0.000 0.000 0.268 247 I C 1.645 177.817 176.117 0.091 0.000 1.267 247 I CA 0.635 61.982 61.300 0.078 0.000 1.472 247 I CB -0.209 37.867 38.000 0.127 0.000 1.089 247 I HN 0.311 nan 8.210 nan 0.000 0.468 248 L N -1.020 120.255 121.223 0.086 0.000 2.554 248 L HA 0.116 4.455 4.340 -0.000 0.000 0.225 248 L C 2.163 179.110 176.870 0.129 0.000 1.104 248 L CA 0.108 55.023 54.840 0.125 0.000 0.866 248 L CB -0.188 41.972 42.059 0.168 0.000 1.047 248 L HN 0.121 nan 8.230 nan 0.000 0.468 249 I N 1.193 121.826 120.570 0.106 0.000 2.145 249 I HA -0.247 3.923 4.170 -0.000 0.000 0.244 249 I C -0.378 175.803 176.117 0.106 0.000 1.075 249 I CA 1.677 63.039 61.300 0.103 0.000 1.332 249 I CB -1.234 36.819 38.000 0.088 0.000 1.033 249 I HN 0.252 nan 8.210 nan 0.000 0.410 250 P HA -0.054 nan 4.420 nan 0.000 0.237 250 P C 1.263 178.659 177.300 0.160 0.000 1.178 250 P CA 1.019 64.188 63.100 0.116 0.000 0.766 250 P CB 0.196 31.959 31.700 0.106 0.000 0.876 251 I N -1.714 118.967 120.570 0.185 0.000 3.194 251 I HA 0.191 4.361 4.170 -0.000 0.000 0.271 251 I C 1.134 177.481 176.117 0.384 0.000 1.150 251 I CA -0.205 61.252 61.300 0.263 0.000 1.440 251 I CB -0.339 37.755 38.000 0.158 0.000 1.276 251 I HN -0.088 nan 8.210 nan 0.000 0.457 252 I N 0.936 121.685 120.570 0.298 0.000 2.354 252 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 252 I C 0.978 177.155 176.117 0.100 0.000 0.989 252 I CA -0.194 61.234 61.300 0.214 0.000 1.188 252 I CB 1.917 40.027 38.000 0.184 0.000 1.342 252 I HN 0.052 nan 8.210 nan 0.000 0.457 253 A N 7.495 130.333 122.820 0.030 0.000 1.997 253 A HA 0.372 4.692 4.320 -0.000 0.000 0.212 253 A C 0.103 177.703 177.584 0.027 0.000 1.178 253 A CA 0.610 52.663 52.037 0.028 0.000 0.698 253 A CB -0.072 18.932 19.000 0.007 0.000 0.842 253 A HN 0.604 nan 8.150 nan 0.000 0.458 254 L N -3.665 117.582 121.223 0.040 0.000 2.518 254 L HA 0.767 5.107 4.340 -0.000 0.000 0.257 254 L C -0.794 176.219 176.870 0.239 0.000 0.980 254 L CA -0.523 54.381 54.840 0.107 0.000 0.837 254 L CB 1.541 43.660 42.059 0.100 0.000 1.410 254 L HN 0.035 nan 8.230 nan 0.000 0.410 255 M N 1.521 121.198 119.600 0.128 0.000 2.530 255 M HA 0.590 5.069 4.480 -0.000 0.000 0.307 255 M C -0.572 175.663 176.300 -0.108 0.000 1.161 255 M CA -1.093 54.142 55.300 -0.109 0.000 0.903 255 M CB 2.690 35.171 32.600 -0.197 0.000 1.711 255 M HN 0.542 nan 8.290 nan 0.000 0.451 256 V N 2.631 122.234 119.914 -0.518 0.000 2.740 256 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 256 V C -1.023 174.989 176.094 -0.136 0.000 1.054 256 V CA 0.066 62.216 62.300 -0.250 0.000 1.106 256 V CB 0.515 32.099 31.823 -0.399 0.000 0.957 256 V HN 0.698 nan 8.190 nan 0.000 0.486 257 Y N 7.676 127.905 120.300 -0.119 0.000 2.544 257 Y HA 0.311 4.861 4.550 -0.000 0.000 0.330 257 Y C 1.167 176.998 175.900 -0.116 0.000 1.136 257 Y CA 0.124 58.164 58.100 -0.099 0.000 1.417 257 Y CB 0.505 38.927 38.460 -0.064 0.000 1.229 257 Y HN 0.686 nan 8.280 nan 0.000 0.532 258 R N 3.969 124.214 120.500 -0.425 0.000 2.310 258 R HA 0.214 4.554 4.340 -0.000 0.000 0.199 258 R C -0.407 175.691 176.300 -0.337 0.000 0.891 258 R CA 0.909 56.844 56.100 -0.275 0.000 1.060 258 R CB -0.376 29.766 30.300 -0.263 0.000 1.188 258 R HN 0.716 nan 8.270 nan 0.000 0.607 259 C N -1.948 116.958 119.300 -0.657 0.000 3.311 259 C HA 0.838 5.298 4.460 -0.000 0.000 0.325 259 C C -0.061 174.566 174.990 -0.606 0.000 1.352 259 C CA -1.666 57.093 59.018 -0.433 0.000 1.308 259 C CB 1.010 28.615 27.740 -0.226 0.000 1.619 259 C HN 0.365 nan 8.230 nan 0.000 0.469 260 A N 2.568 125.282 122.820 -0.176 0.000 2.531 260 A HA 0.573 4.893 4.320 -0.000 0.000 0.236 260 A C -1.865 175.659 177.584 -0.101 0.000 1.062 260 A CA -0.219 51.790 52.037 -0.046 0.000 0.760 260 A CB -0.555 18.477 19.000 0.054 0.000 0.995 260 A HN 0.859 nan 8.150 nan 0.000 0.501 261 P HA 0.238 nan 4.420 nan 0.000 0.271 261 P C -2.436 174.848 177.300 -0.027 0.000 1.216 261 P CA -0.831 62.236 63.100 -0.055 0.000 0.776 261 P CB -0.070 31.609 31.700 -0.035 0.000 0.881 262 P HA 0.307 nan 4.420 nan 0.000 0.274 262 P C -2.408 174.891 177.300 -0.002 0.000 1.246 262 P CA -1.445 61.651 63.100 -0.006 0.000 0.795 262 P CB -1.127 30.576 31.700 0.004 0.000 1.006 263 P HA 0.021 nan 4.420 nan 0.000 0.267 263 P C 1.105 178.407 177.300 0.003 0.000 1.195 263 P CA 0.272 63.373 63.100 0.002 0.000 0.773 263 P CB 0.057 31.759 31.700 0.004 0.000 0.837 264 S N 0.643 116.343 115.700 -0.000 0.000 2.365 264 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 264 S C 0.850 175.459 174.600 0.015 0.000 1.039 264 S CA 1.610 59.809 58.200 -0.000 0.000 1.033 264 S CB -0.785 62.413 63.200 -0.002 0.000 0.887 264 S HN 0.638 nan 8.310 nan 0.000 0.447 265 S N 1.505 117.215 115.700 0.017 0.000 3.477 265 S HA -0.136 4.334 4.470 -0.000 0.000 0.371 265 S C 0.081 174.713 174.600 0.053 0.000 0.965 265 S CA 0.224 58.442 58.200 0.030 0.000 1.239 265 S CB -1.021 62.200 63.200 0.035 0.000 0.918 265 S HN 0.437 nan 8.310 nan 0.000 0.498 266 Q N -0.266 119.563 119.800 0.048 0.000 2.417 266 Q HA 0.387 4.727 4.340 -0.000 0.000 0.241 266 Q C 0.595 176.665 176.000 0.117 0.000 1.008 266 Q CA -0.169 55.683 55.803 0.082 0.000 0.901 266 Q CB 0.336 29.109 28.738 0.058 0.000 1.259 266 Q HN 0.441 nan 8.270 nan 0.000 0.489 267 F N 0.000 119.954 119.950 0.006 0.000 2.286 267 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 267 F CA 0.000 58.003 58.000 0.005 0.000 1.383 267 F CB 0.000 39.004 39.000 0.006 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574