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 2otm_1_A DATA FIRST_RESID 3 DATA SEQUENCE NTPESRLVAA GLELPEVAAA LGNYEPYSIV GSQLXTSGQF PYLQGKLLYQ DATA SEQUENCE GQLGADYTVS EGYAACRLAT LNAIAQLKQA CGELSRIKQI YRLEGVLNVH DATA SEQUENCE QSCIEHPKAL DGASDLLLEI FGEAGRHSRX IWTNPVXPLN SLCLVYLFAE DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.493 175.510 -0.029 0.000 1.280 3 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 3 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 4 T N -1.510 113.015 114.554 -0.048 0.000 2.907 4 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 4 T C -2.307 172.315 174.700 -0.130 0.000 1.066 4 T CA -1.726 60.334 62.100 -0.067 0.000 1.012 4 T CB 2.822 71.659 68.868 -0.052 0.000 1.184 4 T HN -0.067 nan 8.240 nan 0.000 0.522 5 P HA -0.047 nan 4.420 nan 0.000 0.215 5 P C 1.185 178.333 177.300 -0.253 0.000 1.157 5 P CA 1.140 64.005 63.100 -0.392 0.000 0.868 5 P CB 0.064 31.348 31.700 -0.693 0.000 0.788 6 E N -0.334 119.768 120.200 -0.164 0.000 2.085 6 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 6 E C 2.178 178.728 176.600 -0.083 0.000 0.994 6 E CA 1.930 58.267 56.400 -0.104 0.000 0.801 6 E CB -0.899 28.763 29.700 -0.064 0.000 0.743 6 E HN 0.305 nan 8.360 nan 0.000 0.453 7 S N 0.259 115.914 115.700 -0.075 0.000 2.402 7 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 7 S C 1.899 176.465 174.600 -0.058 0.000 1.021 7 S CA 0.657 58.825 58.200 -0.054 0.000 0.974 7 S CB -0.106 63.069 63.200 -0.041 0.000 0.800 7 S HN 0.114 nan 8.310 nan 0.000 0.484 8 R N 0.626 121.076 120.500 -0.083 0.000 2.090 8 R HA 0.206 4.546 4.340 -0.000 0.000 0.228 8 R C 2.315 178.574 176.300 -0.069 0.000 1.110 8 R CA 1.197 57.251 56.100 -0.077 0.000 0.973 8 R CB -0.604 29.635 30.300 -0.102 0.000 0.869 8 R HN 0.404 nan 8.270 nan 0.000 0.440 9 L N 0.122 121.292 121.223 -0.087 0.000 2.012 9 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 9 L C 2.402 179.250 176.870 -0.035 0.000 1.073 9 L CA 1.175 55.979 54.840 -0.061 0.000 0.748 9 L CB -0.541 41.477 42.059 -0.068 0.000 0.891 9 L HN 0.013 nan 8.230 nan 0.000 0.431 10 V N 0.115 120.008 119.914 -0.036 0.000 2.255 10 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 10 V C 2.761 178.845 176.094 -0.017 0.000 1.051 10 V CA 1.983 64.269 62.300 -0.023 0.000 1.018 10 V CB -0.965 30.845 31.823 -0.022 0.000 0.641 10 V HN 0.518 nan 8.190 nan 0.000 0.445 11 A N -0.220 122.588 122.820 -0.020 0.000 1.978 11 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 11 A C 2.214 179.794 177.584 -0.007 0.000 1.170 11 A CA 2.030 54.059 52.037 -0.013 0.000 0.636 11 A CB -0.628 18.363 19.000 -0.016 0.000 0.810 11 A HN 0.645 nan 8.150 nan 0.000 0.448 12 A N -1.742 121.073 122.820 -0.009 0.000 2.238 12 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 12 A C 1.738 179.326 177.584 0.007 0.000 1.177 12 A CA 1.130 53.168 52.037 0.002 0.000 0.804 12 A CB -1.014 17.988 19.000 0.002 0.000 0.823 12 A HN 1.919 nan 8.150 nan 0.000 0.482 13 G N -0.927 107.875 108.800 0.003 0.000 2.176 13 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.252 13 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.252 13 G C -0.095 174.811 174.900 0.009 0.000 1.024 13 G CA 0.453 45.557 45.100 0.007 0.000 0.755 13 G HN 0.480 nan 8.290 nan 0.000 0.507 14 L N 0.307 121.533 121.223 0.005 0.000 2.296 14 L HA 0.611 4.950 4.340 -0.000 0.000 0.286 14 L C 0.264 177.136 176.870 0.003 0.000 1.023 14 L CA -0.809 54.036 54.840 0.008 0.000 0.812 14 L CB 1.843 43.906 42.059 0.006 0.000 1.223 14 L HN 0.143 nan 8.230 nan 0.000 0.421 15 E N 3.880 124.086 120.200 0.010 0.000 2.191 15 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 15 E C -0.424 176.184 176.600 0.013 0.000 0.972 15 E CA -0.654 55.751 56.400 0.008 0.000 0.804 15 E CB 1.844 31.550 29.700 0.009 0.000 1.110 15 E HN 0.452 nan 8.360 nan 0.000 0.394 16 L N 5.884 127.112 121.223 0.009 0.000 2.410 16 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 16 L C -1.469 175.413 176.870 0.019 0.000 1.144 16 L CA -1.474 53.375 54.840 0.015 0.000 0.863 16 L CB 0.634 42.699 42.059 0.010 0.000 1.140 16 L HN 0.556 nan 8.230 nan 0.000 0.463 17 P HA 0.050 nan 4.420 nan 0.000 0.274 17 P C -0.309 176.999 177.300 0.014 0.000 1.256 17 P CA -0.432 62.684 63.100 0.028 0.000 0.795 17 P CB 0.605 32.338 31.700 0.055 0.000 1.038 18 E N -0.558 119.640 120.200 -0.004 0.000 2.392 18 E HA 0.130 4.480 4.350 -0.000 0.000 0.264 18 E C -0.121 176.465 176.600 -0.024 0.000 1.024 18 E CA -0.426 55.962 56.400 -0.019 0.000 0.903 18 E CB 0.465 30.141 29.700 -0.040 0.000 0.963 18 E HN 0.237 nan 8.360 nan 0.000 0.432 19 V N 3.142 123.046 119.914 -0.016 0.000 2.508 19 V HA 0.397 4.516 4.120 -0.000 0.000 0.281 19 V C 0.783 176.849 176.094 -0.046 0.000 1.041 19 V CA 0.078 62.377 62.300 -0.002 0.000 1.016 19 V CB 0.765 32.603 31.823 0.024 0.000 0.984 19 V HN 0.925 nan 8.190 nan 0.000 0.478 20 A N 4.833 127.619 122.820 -0.057 0.000 2.366 20 A HA 0.721 5.041 4.320 -0.000 0.000 0.249 20 A C 0.620 178.157 177.584 -0.078 0.000 1.084 20 A CA 0.157 52.099 52.037 -0.159 0.000 0.794 20 A CB 0.353 19.223 19.000 -0.217 0.000 1.034 20 A HN 1.279 nan 8.150 nan 0.000 0.491 21 A N 0.644 123.391 122.820 -0.121 0.000 2.351 21 A HA 0.596 4.915 4.320 -0.000 0.000 0.257 21 A C 0.881 178.409 177.584 -0.093 0.000 1.087 21 A CA 0.110 52.084 52.037 -0.104 0.000 0.798 21 A CB -0.251 18.678 19.000 -0.119 0.000 1.033 21 A HN 2.266 nan 8.150 nan 0.000 0.488 22 A N 0.872 123.585 122.820 -0.179 0.000 2.555 22 A HA 0.316 4.636 4.320 -0.000 0.000 0.233 22 A C 0.884 178.331 177.584 -0.228 0.000 1.060 22 A CA -0.043 51.775 52.037 -0.366 0.000 0.759 22 A CB -0.210 18.251 19.000 -0.899 0.000 0.995 22 A HN 0.913 nan 8.150 nan 0.000 0.506 23 L N 1.602 122.819 121.223 -0.010 0.000 2.599 23 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 23 L C 1.239 178.177 176.870 0.112 0.000 1.141 23 L CA 0.692 55.595 54.840 0.105 0.000 0.877 23 L CB -0.872 41.340 42.059 0.255 0.000 1.009 23 L HN 0.900 nan 8.230 nan 0.000 0.447 24 G N -1.227 107.560 108.800 -0.021 0.000 2.634 24 G HA2 0.057 4.017 3.960 -0.000 0.000 0.309 24 G HA3 0.057 4.017 3.960 -0.000 0.000 0.309 24 G C -1.067 173.762 174.900 -0.120 0.000 1.299 24 G CA -0.512 44.645 45.100 0.094 0.000 0.798 24 G HN -0.156 nan 8.290 nan 0.000 0.490 25 N N 0.405 119.142 118.700 0.063 0.000 3.259 25 N HA 0.306 5.046 4.740 -0.000 0.000 0.308 25 N C -1.101 174.453 175.510 0.073 0.000 1.334 25 N CA -0.331 52.723 53.050 0.006 0.000 1.202 25 N CB -0.796 37.713 38.487 0.036 0.000 1.485 25 N HN 0.500 nan 8.380 nan 0.000 0.549 26 Y N -1.899 118.400 120.300 -0.002 0.000 2.615 26 Y HA 0.618 5.167 4.550 -0.000 0.000 0.341 26 Y C -0.393 175.493 175.900 -0.023 0.000 1.089 26 Y CA -1.314 56.782 58.100 -0.006 0.000 1.049 26 Y CB 0.734 39.203 38.460 0.014 0.000 1.296 26 Y HN -0.178 nan 8.280 nan 0.000 0.470 27 E N 2.843 123.111 120.200 0.114 0.000 2.301 27 E HA 0.203 4.553 4.350 -0.000 0.000 0.275 27 E C -1.933 174.719 176.600 0.087 0.000 1.030 27 E CA -2.285 54.103 56.400 -0.020 0.000 0.852 27 E CB 1.325 30.967 29.700 -0.097 0.000 1.060 27 E HN 0.545 nan 8.360 nan 0.000 0.401 28 P HA -0.116 nan 4.420 nan 0.000 0.222 28 P C -0.154 177.267 177.300 0.203 0.000 1.147 28 P CA 1.372 64.548 63.100 0.126 0.000 0.790 28 P CB 0.033 31.804 31.700 0.118 0.000 0.780 29 Y N -2.473 117.857 120.300 0.050 0.000 2.638 29 Y HA 0.675 5.225 4.550 0.001 0.000 0.335 29 Y C -0.672 175.247 175.900 0.032 0.000 1.155 29 Y CA -1.499 56.613 58.100 0.020 0.000 1.046 29 Y CB 0.636 39.091 38.460 -0.008 0.000 1.303 29 Y HN -0.142 nan 8.280 nan 0.000 0.460 30 S N 1.268 117.070 115.700 0.170 0.000 2.651 30 S HA 0.868 5.338 4.470 -0.000 0.000 0.279 30 S C -1.561 173.155 174.600 0.193 0.000 1.148 30 S CA -0.872 57.393 58.200 0.108 0.000 0.837 30 S CB 2.057 65.288 63.200 0.051 0.000 1.138 30 S HN 0.784 nan 8.310 nan 0.000 0.478 31 I N 1.085 121.746 120.570 0.151 0.000 2.533 31 I HA 0.622 4.792 4.170 -0.000 0.000 0.290 31 I C -1.360 174.822 176.117 0.109 0.000 1.056 31 I CA -1.055 60.334 61.300 0.148 0.000 1.057 31 I CB 2.122 40.215 38.000 0.155 0.000 1.240 31 I HN 0.551 nan 8.210 nan 0.000 0.423 32 V N 6.320 126.299 119.914 0.110 0.000 2.525 32 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 32 V C 0.595 176.736 176.094 0.079 0.000 1.034 32 V CA 0.790 63.141 62.300 0.085 0.000 0.863 32 V CB 1.008 32.881 31.823 0.083 0.000 0.999 32 V HN 1.076 nan 8.190 nan 0.000 0.423 33 G N 5.788 114.624 108.800 0.060 0.000 2.629 33 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.313 33 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.313 33 G C 1.005 175.940 174.900 0.058 0.000 1.217 33 G CA 1.132 46.262 45.100 0.049 0.000 0.994 33 G HN 2.080 nan 8.290 nan 0.000 0.549 34 S N 0.039 115.772 115.700 0.054 0.000 2.572 34 S HA 0.469 4.939 4.470 -0.000 0.000 0.228 34 S C 0.560 175.218 174.600 0.097 0.000 0.963 34 S CA 0.739 58.974 58.200 0.059 0.000 0.939 34 S CB 0.508 63.728 63.200 0.034 0.000 0.804 34 S HN 0.691 nan 8.310 nan 0.000 0.480 35 Q N 1.297 121.174 119.800 0.128 0.000 2.348 35 Q HA 0.629 4.969 4.340 -0.000 0.000 0.265 35 Q C -0.906 175.213 176.000 0.197 0.000 0.998 35 Q CA -0.392 55.541 55.803 0.218 0.000 0.831 35 Q CB 2.194 31.080 28.738 0.247 0.000 1.251 35 Q HN 0.487 nan 8.270 nan 0.000 0.456 39 S N -0.141 115.605 115.700 0.077 0.000 2.632 39 S HA 0.694 5.164 4.470 -0.000 0.000 0.267 39 S C 1.098 175.544 174.600 -0.256 0.000 1.193 39 S CA -0.265 57.986 58.200 0.085 0.000 1.003 39 S CB -0.007 63.318 63.200 0.208 0.000 1.073 39 S HN 1.215 nan 8.310 nan 0.000 0.553 40 G N 0.713 109.232 108.800 -0.467 0.000 2.365 40 G HA2 0.371 4.331 3.960 -0.000 0.000 0.249 40 G HA3 0.371 4.331 3.960 -0.000 0.000 0.249 40 G C -0.688 173.914 174.900 -0.496 0.000 1.288 40 G CA -0.320 44.153 45.100 -1.045 0.000 0.887 40 G HN 0.363 nan 8.290 nan 0.000 0.524 41 Q N 0.978 120.448 119.800 -0.549 0.000 2.337 41 Q HA 0.495 4.835 4.340 -0.000 0.000 0.266 41 Q C -1.077 174.762 176.000 -0.270 0.000 1.023 41 Q CA -0.432 55.265 55.803 -0.177 0.000 0.829 41 Q CB 2.406 31.076 28.738 -0.115 0.000 1.306 41 Q HN 0.471 nan 8.270 nan 0.000 0.449 42 F N 1.989 121.884 119.950 -0.091 0.000 2.523 42 F HA 0.411 4.937 4.527 -0.000 0.000 0.329 42 F C -1.748 173.918 175.800 -0.223 0.000 1.061 42 F CA -2.415 55.442 58.000 -0.239 0.000 0.967 42 F CB 1.261 39.937 39.000 -0.540 0.000 1.218 42 F HN 0.288 nan 8.300 nan 0.000 0.480 43 P HA 0.065 nan 4.420 nan 0.000 0.237 43 P C -1.350 175.963 177.300 0.022 0.000 1.788 43 P CA 0.197 63.317 63.100 0.032 0.000 1.061 43 P CB -0.703 31.047 31.700 0.082 0.000 1.967 44 Y N 1.973 122.350 120.300 0.129 0.000 2.308 44 Y HA 0.447 4.996 4.550 -0.000 0.000 0.329 44 Y C 0.607 176.541 175.900 0.057 0.000 1.111 44 Y CA -0.622 57.522 58.100 0.073 0.000 1.179 44 Y CB 1.362 39.849 38.460 0.045 0.000 1.201 44 Y HN 0.138 nan 8.280 nan 0.000 0.483 45 L N 3.852 125.202 121.223 0.211 0.000 2.409 45 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 45 L C -0.682 176.240 176.870 0.086 0.000 0.980 45 L CA -0.691 54.222 54.840 0.121 0.000 0.826 45 L CB 1.604 43.714 42.059 0.085 0.000 1.268 45 L HN 0.685 nan 8.230 nan 0.000 0.407 46 Q N 4.071 123.902 119.800 0.053 0.000 2.434 46 Q HA -0.234 4.106 4.340 -0.000 0.000 0.299 46 Q C 1.054 177.059 176.000 0.009 0.000 1.286 46 Q CA 1.189 57.004 55.803 0.021 0.000 0.872 46 Q CB -2.009 26.739 28.738 0.017 0.000 1.193 46 Q HN 1.380 nan 8.270 nan 0.000 0.466 47 G N -1.534 107.262 108.800 -0.007 0.000 2.189 47 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.267 47 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.267 47 G C -0.019 174.900 174.900 0.033 0.000 0.975 47 G CA 0.876 45.932 45.100 -0.074 0.000 0.644 47 G HN 0.499 nan 8.290 nan 0.000 0.537 48 K N -0.313 120.166 120.400 0.131 0.000 2.206 48 K HA 0.700 5.020 4.320 -0.000 0.000 0.264 48 K C 0.057 176.797 176.600 0.232 0.000 0.967 48 K CA -0.743 55.633 56.287 0.149 0.000 0.844 48 K CB 1.286 33.822 32.500 0.061 0.000 1.099 48 K HN 0.989 nan 8.250 nan 0.000 0.441 49 L N 5.590 126.920 121.223 0.178 0.000 2.385 49 L HA 0.283 4.623 4.340 -0.000 0.000 0.281 49 L C 0.665 177.517 176.870 -0.029 0.000 1.106 49 L CA 0.228 55.050 54.840 -0.030 0.000 0.856 49 L CB 0.311 42.294 42.059 -0.126 0.000 1.186 49 L HN 0.816 nan 8.230 nan 0.000 0.453 50 L N 5.919 127.108 121.223 -0.056 0.000 2.341 50 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 50 L C -0.358 176.202 176.870 -0.517 0.000 1.115 50 L CA 0.897 55.580 54.840 -0.262 0.000 0.820 50 L CB -0.476 41.370 42.059 -0.354 0.000 0.944 50 L HN 0.557 nan 8.230 nan 0.000 0.452 51 Y N -0.481 119.756 120.300 -0.105 0.000 2.363 51 Y HA 0.527 5.077 4.550 -0.001 0.000 0.325 51 Y C -0.299 175.563 175.900 -0.063 0.000 0.984 51 Y CA -0.788 57.154 58.100 -0.263 0.000 1.248 51 Y CB 0.872 39.017 38.460 -0.525 0.000 1.116 51 Y HN -0.022 nan 8.280 nan 0.000 0.470 52 Q N 2.708 122.680 119.800 0.286 0.000 2.347 52 Q HA 0.697 5.037 4.340 -0.000 0.000 0.265 52 Q C 0.015 176.258 176.000 0.404 0.000 1.024 52 Q CA -0.620 55.344 55.803 0.269 0.000 0.731 52 Q CB 2.206 31.041 28.738 0.161 0.000 1.245 52 Q HN 0.958 nan 8.270 nan 0.000 0.472 53 G N 1.626 110.649 108.800 0.372 0.000 2.373 53 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.250 53 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.250 53 G C -1.913 173.173 174.900 0.310 0.000 1.304 53 G CA -0.760 44.526 45.100 0.310 0.000 0.948 53 G HN 0.402 nan 8.290 nan 0.000 0.474 54 Q N -0.398 119.564 119.800 0.271 0.000 2.323 54 Q HA 0.636 4.976 4.340 -0.000 0.000 0.271 54 Q C -1.161 174.975 176.000 0.228 0.000 1.048 54 Q CA -0.881 55.047 55.803 0.209 0.000 0.792 54 Q CB 2.264 31.090 28.738 0.148 0.000 1.280 54 Q HN 0.693 nan 8.270 nan 0.000 0.441 55 L N 3.767 125.112 121.223 0.204 0.000 2.499 55 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 55 L C 1.130 178.093 176.870 0.155 0.000 1.195 55 L CA 2.448 57.401 54.840 0.189 0.000 0.882 55 L CB 0.514 42.660 42.059 0.145 0.000 1.133 55 L HN 0.978 nan 8.230 nan 0.000 0.483 56 G N 2.622 111.494 108.800 0.120 0.000 2.268 56 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 56 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 56 G C 0.699 175.565 174.900 -0.056 0.000 1.010 56 G CA 0.422 45.560 45.100 0.063 0.000 0.618 56 G HN 1.159 nan 8.290 nan 0.000 0.516 57 A N -0.501 122.290 122.820 -0.049 0.000 1.969 57 A HA 0.471 4.791 4.320 -0.000 0.000 0.205 57 A C 1.721 179.231 177.584 -0.123 0.000 1.364 57 A CA 1.758 53.709 52.037 -0.143 0.000 0.756 57 A CB 0.180 19.118 19.000 -0.104 0.000 0.988 57 A HN 0.249 nan 8.150 nan 0.000 0.490 58 D N -2.108 118.215 120.400 -0.128 0.000 2.422 58 D HA 0.194 4.834 4.640 -0.000 0.000 0.218 58 D C -0.731 175.238 176.300 -0.552 0.000 1.047 58 D CA 0.699 54.483 54.000 -0.359 0.000 0.885 58 D CB 0.408 40.934 40.800 -0.457 0.000 1.035 58 D HN 0.399 nan 8.370 nan 0.000 0.502 59 Y N 0.736 121.075 120.300 0.065 0.000 2.462 59 Y HA 0.258 4.808 4.550 0.000 0.000 0.346 59 Y C 0.769 176.709 175.900 0.067 0.000 0.976 59 Y CA -1.261 56.893 58.100 0.090 0.000 1.044 59 Y CB 1.547 40.086 38.460 0.130 0.000 1.230 59 Y HN -0.280 nan 8.280 nan 0.000 0.455 60 T N -2.210 112.479 114.554 0.226 0.000 2.816 60 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 60 T C 1.167 175.953 174.700 0.143 0.000 0.993 60 T CA -0.619 61.566 62.100 0.142 0.000 0.994 60 T CB 0.827 69.760 68.868 0.108 0.000 1.025 60 T HN 0.394 nan 8.240 nan 0.000 0.529 61 V N 1.627 121.604 119.914 0.105 0.000 2.332 61 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 61 V C 3.149 179.305 176.094 0.103 0.000 1.055 61 V CA 2.440 64.800 62.300 0.100 0.000 1.038 61 V CB -1.408 30.462 31.823 0.079 0.000 0.651 61 V HN 1.109 nan 8.190 nan 0.000 0.450 62 S N -0.086 115.661 115.700 0.079 0.000 2.402 62 S HA -0.226 4.243 4.470 -0.000 0.000 0.229 62 S C 1.776 176.444 174.600 0.113 0.000 1.021 62 S CA 1.579 59.817 58.200 0.063 0.000 0.974 62 S CB -0.455 62.754 63.200 0.015 0.000 0.800 62 S HN 0.727 nan 8.310 nan 0.000 0.484 63 E N 1.402 121.680 120.200 0.130 0.000 2.106 63 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 63 E C 2.356 178.901 176.600 -0.093 0.000 0.984 63 E CA 0.744 57.226 56.400 0.136 0.000 0.806 63 E CB -0.664 29.230 29.700 0.323 0.000 0.750 63 E HN 0.705 nan 8.360 nan 0.000 0.458 64 G N 0.748 109.530 108.800 -0.031 0.000 2.440 64 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 64 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 64 G C 1.393 176.228 174.900 -0.108 0.000 1.154 64 G CA 0.925 45.956 45.100 -0.115 0.000 0.767 64 G HN 0.269 nan 8.290 nan 0.000 0.552 65 Y N 2.027 122.261 120.300 -0.109 0.000 2.128 65 Y HA -0.096 4.453 4.550 -0.001 0.000 0.284 65 Y C 2.960 178.784 175.900 -0.126 0.000 1.154 65 Y CA 1.700 59.748 58.100 -0.087 0.000 1.149 65 Y CB -0.438 37.999 38.460 -0.037 0.000 0.976 65 Y HN 0.254 nan 8.280 nan 0.000 0.505 66 A N 0.321 123.209 122.820 0.112 0.000 1.908 66 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 66 A C 2.421 179.847 177.584 -0.264 0.000 1.181 66 A CA 2.003 54.048 52.037 0.013 0.000 0.627 66 A CB -1.516 17.552 19.000 0.115 0.000 0.818 66 A HN 0.623 nan 8.150 nan 0.000 0.445 67 A N -1.009 121.409 122.820 -0.671 0.000 1.877 67 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 67 A C 2.309 179.660 177.584 -0.388 0.000 1.186 67 A CA 1.695 53.205 52.037 -0.879 0.000 0.620 67 A CB -1.270 17.003 19.000 -1.212 0.000 0.822 67 A HN 0.605 nan 8.150 nan 0.000 0.443 68 C N -1.278 117.827 119.300 -0.324 0.000 2.440 68 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 68 C C 2.777 177.630 174.990 -0.228 0.000 1.295 68 C CA 1.046 59.917 59.018 -0.245 0.000 1.738 68 C CB -1.310 26.289 27.740 -0.235 0.000 1.987 68 C HN 0.704 nan 8.230 nan 0.000 0.492 69 R N 0.516 120.855 120.500 -0.268 0.000 2.073 69 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 69 R C 2.106 178.353 176.300 -0.087 0.000 1.134 69 R CA 1.535 57.522 56.100 -0.188 0.000 0.952 69 R CB -0.448 29.751 30.300 -0.167 0.000 0.850 69 R HN 0.440 nan 8.270 nan 0.000 0.433 70 L N 0.586 121.772 121.223 -0.063 0.000 2.056 70 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 70 L C 2.239 179.112 176.870 0.004 0.000 1.078 70 L CA 2.031 56.877 54.840 0.009 0.000 0.749 70 L CB -0.621 41.488 42.059 0.083 0.000 0.901 70 L HN 0.242 nan 8.230 nan 0.000 0.433 71 A N -1.552 121.241 122.820 -0.046 0.000 1.933 71 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 71 A C 2.241 179.795 177.584 -0.049 0.000 1.175 71 A CA 2.266 54.273 52.037 -0.049 0.000 0.628 71 A CB -1.139 17.790 19.000 -0.118 0.000 0.814 71 A HN 0.509 nan 8.150 nan 0.000 0.444 72 T N -0.118 114.395 114.554 -0.068 0.000 2.857 72 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 72 T C 1.783 176.476 174.700 -0.012 0.000 1.048 72 T CA 1.297 63.361 62.100 -0.059 0.000 1.139 72 T CB -0.289 68.529 68.868 -0.083 0.000 0.874 72 T HN 0.274 nan 8.240 nan 0.000 0.455 73 L N 2.020 123.245 121.223 0.003 0.000 2.083 73 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 73 L C 2.112 179.007 176.870 0.041 0.000 1.083 73 L CA 1.582 56.439 54.840 0.029 0.000 0.752 73 L CB -0.732 41.346 42.059 0.032 0.000 0.899 73 L HN 0.214 nan 8.230 nan 0.000 0.433 74 N N -0.427 118.304 118.700 0.051 0.000 2.084 74 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 74 N C 1.767 177.304 175.510 0.046 0.000 1.030 74 N CA 1.565 54.660 53.050 0.076 0.000 0.849 74 N CB -0.145 38.425 38.487 0.138 0.000 1.012 74 N HN 0.498 nan 8.380 nan 0.000 0.423 75 A N 1.591 124.417 122.820 0.010 0.000 1.902 75 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 75 A C 2.251 179.829 177.584 -0.009 0.000 1.181 75 A CA 0.982 53.005 52.037 -0.024 0.000 0.623 75 A CB -0.642 18.315 19.000 -0.072 0.000 0.818 75 A HN 0.207 nan 8.150 nan 0.000 0.443 76 I N -0.254 120.333 120.570 0.028 0.000 2.286 76 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 76 I C 2.942 179.093 176.117 0.056 0.000 1.115 76 I CA 0.917 62.268 61.300 0.085 0.000 1.392 76 I CB -0.346 37.748 38.000 0.156 0.000 1.065 76 I HN 0.362 nan 8.210 nan 0.000 0.418 77 A N 0.280 123.123 122.820 0.039 0.000 1.908 77 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 77 A C 2.253 179.845 177.584 0.013 0.000 1.181 77 A CA 2.090 54.144 52.037 0.027 0.000 0.627 77 A CB -0.609 18.410 19.000 0.032 0.000 0.818 77 A HN 0.408 nan 8.150 nan 0.000 0.445 78 Q N -0.043 119.762 119.800 0.009 0.000 2.079 78 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 78 Q C 1.860 177.804 176.000 -0.094 0.000 0.974 78 Q CA 1.591 57.391 55.803 -0.006 0.000 0.840 78 Q CB -0.495 28.255 28.738 0.020 0.000 0.898 78 Q HN 0.662 nan 8.270 nan 0.000 0.430 79 L N 0.101 121.271 121.223 -0.088 0.000 2.083 79 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 79 L C 2.371 179.188 176.870 -0.088 0.000 1.083 79 L CA 1.593 56.357 54.840 -0.127 0.000 0.752 79 L CB -0.461 41.564 42.059 -0.056 0.000 0.899 79 L HN 0.217 nan 8.230 nan 0.000 0.433 80 K N 0.283 120.670 120.400 -0.021 0.000 2.097 80 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 80 K C 2.154 178.738 176.600 -0.027 0.000 1.050 80 K CA 1.291 57.575 56.287 -0.005 0.000 0.938 80 K CB -0.095 32.414 32.500 0.014 0.000 0.718 80 K HN 0.202 nan 8.250 nan 0.000 0.442 81 Q N -0.455 119.324 119.800 -0.035 0.000 2.084 81 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 81 Q C 1.892 177.863 176.000 -0.049 0.000 0.978 81 Q CA 1.635 57.428 55.803 -0.018 0.000 0.844 81 Q CB -0.218 28.531 28.738 0.019 0.000 0.898 81 Q HN 0.457 nan 8.270 nan 0.000 0.426 82 A N -0.468 122.236 122.820 -0.194 0.000 1.898 82 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 82 A C 2.098 179.603 177.584 -0.132 0.000 1.181 82 A CA 1.378 53.231 52.037 -0.307 0.000 0.620 82 A CB -0.470 17.985 19.000 -0.908 0.000 0.819 82 A HN 0.600 nan 8.150 nan 0.000 0.442 83 C N -2.469 116.769 119.300 -0.104 0.000 2.865 83 C HA 0.490 4.950 4.460 -0.000 0.000 0.280 83 C C 2.311 177.296 174.990 -0.009 0.000 1.255 83 C CA 0.062 59.054 59.018 -0.043 0.000 1.705 83 C CB -0.360 27.361 27.740 -0.031 0.000 2.080 83 C HN 0.958 nan 8.230 nan 0.000 0.591 84 G N 0.803 109.598 108.800 -0.009 0.000 3.444 84 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.222 84 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.222 84 G C -0.100 174.805 174.900 0.007 0.000 1.358 84 G CA 0.519 45.621 45.100 0.003 0.000 0.880 84 G HN 0.477 nan 8.290 nan 0.000 0.555 85 E N 0.644 120.852 120.200 0.014 0.000 2.185 85 E HA 0.557 4.907 4.350 -0.000 0.000 0.261 85 E C 1.226 177.850 176.600 0.039 0.000 0.879 85 E CA -0.594 55.817 56.400 0.018 0.000 0.756 85 E CB 1.559 31.268 29.700 0.016 0.000 1.152 85 E HN 0.335 nan 8.360 nan 0.000 0.416 86 L N 1.003 122.255 121.223 0.049 0.000 2.362 86 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 86 L C 1.878 178.836 176.870 0.147 0.000 1.134 86 L CA 0.678 55.593 54.840 0.125 0.000 0.807 86 L CB -0.129 41.985 42.059 0.091 0.000 0.927 86 L HN 0.315 nan 8.230 nan 0.000 0.447 87 S N -0.209 115.534 115.700 0.071 0.000 2.442 87 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 87 S C 1.914 176.561 174.600 0.079 0.000 1.007 87 S CA 0.972 59.215 58.200 0.072 0.000 0.965 87 S CB -0.181 63.040 63.200 0.035 0.000 0.773 87 S HN 0.434 nan 8.310 nan 0.000 0.504 88 R N 0.387 120.928 120.500 0.069 0.000 2.276 88 R HA 0.175 4.515 4.340 -0.000 0.000 0.203 88 R C 0.128 176.466 176.300 0.063 0.000 1.017 88 R CA 0.340 56.473 56.100 0.056 0.000 1.010 88 R CB -0.183 30.141 30.300 0.039 0.000 0.900 88 R HN 0.364 nan 8.270 nan 0.000 0.469 89 I N 1.966 122.589 120.570 0.089 0.000 2.517 89 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 89 I C 1.165 177.330 176.117 0.079 0.000 1.106 89 I CA 0.300 61.643 61.300 0.070 0.000 1.402 89 I CB 1.059 39.091 38.000 0.052 0.000 1.399 89 I HN 0.045 nan 8.210 nan 0.000 0.535 90 K N 5.326 125.764 120.400 0.063 0.000 2.062 90 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 90 K C 0.165 176.807 176.600 0.070 0.000 1.051 90 K CA 1.013 57.339 56.287 0.065 0.000 0.941 90 K CB 0.057 32.590 32.500 0.054 0.000 0.719 90 K HN 0.709 nan 8.250 nan 0.000 0.440 91 Q N -0.244 119.598 119.800 0.069 0.000 2.479 91 Q HA 0.335 4.675 4.340 -0.000 0.000 0.276 91 Q C -1.293 174.722 176.000 0.026 0.000 0.989 91 Q CA -0.557 55.285 55.803 0.066 0.000 0.864 91 Q CB 1.034 29.843 28.738 0.118 0.000 1.444 91 Q HN -0.014 nan 8.270 nan 0.000 0.388 92 I N 3.846 124.355 120.570 -0.100 0.000 2.282 92 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 92 I C -0.033 176.069 176.117 -0.025 0.000 1.090 92 I CA -0.651 60.538 61.300 -0.185 0.000 1.231 92 I CB -0.000 37.752 38.000 -0.412 0.000 1.434 92 I HN 0.742 nan 8.210 nan 0.000 0.487 93 Y N 4.180 124.500 120.300 0.032 0.000 2.523 93 Y HA 0.371 4.921 4.550 -0.001 0.000 0.279 93 Y C 0.807 176.754 175.900 0.078 0.000 1.139 93 Y CA -0.537 57.595 58.100 0.053 0.000 1.296 93 Y CB -0.007 38.468 38.460 0.025 0.000 1.045 93 Y HN 0.454 nan 8.280 nan 0.000 0.538 94 R N 0.940 121.320 120.500 -0.200 0.000 2.566 94 R HA 0.530 4.870 4.340 -0.000 0.000 0.271 94 R C -2.517 173.794 176.300 0.018 0.000 1.071 94 R CA -0.884 55.167 56.100 -0.083 0.000 0.915 94 R CB 1.538 31.655 30.300 -0.305 0.000 1.228 94 R HN 0.269 nan 8.270 nan 0.000 0.449 95 L N 2.154 123.404 121.223 0.044 0.000 2.341 95 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 95 L C -1.263 175.671 176.870 0.107 0.000 1.005 95 L CA 0.069 54.925 54.840 0.027 0.000 0.818 95 L CB 2.001 43.962 42.059 -0.164 0.000 1.259 95 L HN 0.760 nan 8.230 nan 0.000 0.418 96 E N 3.744 124.080 120.200 0.227 0.000 2.241 96 E HA 0.681 5.031 4.350 -0.000 0.000 0.263 96 E C -0.836 175.974 176.600 0.350 0.000 0.882 96 E CA -0.783 55.765 56.400 0.248 0.000 0.769 96 E CB 1.981 31.921 29.700 0.400 0.000 1.185 96 E HN 0.877 nan 8.360 nan 0.000 0.415 97 G N 1.243 110.194 108.800 0.253 0.000 2.542 97 G HA2 0.549 4.509 3.960 -0.000 0.000 0.311 97 G HA3 0.549 4.509 3.960 -0.000 0.000 0.311 97 G C -0.925 174.182 174.900 0.346 0.000 1.298 97 G CA -0.463 44.786 45.100 0.248 0.000 0.973 97 G HN 0.277 nan 8.290 nan 0.000 0.487 98 V N 2.003 122.092 119.914 0.291 0.000 2.495 98 V HA 0.629 4.749 4.120 -0.000 0.000 0.298 98 V C -0.278 175.886 176.094 0.117 0.000 1.031 98 V CA -0.652 61.804 62.300 0.261 0.000 0.871 98 V CB 1.354 33.288 31.823 0.184 0.000 0.988 98 V HN 0.621 nan 8.190 nan 0.000 0.432 99 L N 3.203 124.490 121.223 0.107 0.000 2.370 99 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 99 L C -0.203 176.687 176.870 0.032 0.000 1.002 99 L CA -0.514 54.358 54.840 0.053 0.000 0.818 99 L CB 2.171 44.268 42.059 0.064 0.000 1.325 99 L HN 0.587 nan 8.230 nan 0.000 0.418 100 N N 1.426 120.148 118.700 0.037 0.000 2.422 100 N HA 0.512 5.252 4.740 -0.000 0.000 0.266 100 N C -1.507 174.031 175.510 0.047 0.000 1.007 100 N CA -0.159 52.915 53.050 0.041 0.000 0.941 100 N CB 1.217 39.744 38.487 0.067 0.000 1.115 100 N HN 0.291 nan 8.380 nan 0.000 0.492 101 V N 3.690 123.610 119.914 0.008 0.000 2.638 101 V HA 0.229 4.349 4.120 -0.000 0.000 0.306 101 V C 0.046 176.162 176.094 0.037 0.000 1.052 101 V CA -1.011 61.296 62.300 0.012 0.000 0.885 101 V CB 1.465 33.207 31.823 -0.136 0.000 0.999 101 V HN 0.703 nan 8.190 nan 0.000 0.424 102 H N 2.336 121.412 119.070 0.009 0.000 2.707 102 H HA 0.072 4.628 4.556 -0.000 0.000 0.359 102 H C 1.165 176.497 175.328 0.008 0.000 1.113 102 H CA 0.573 56.629 56.048 0.013 0.000 1.422 102 H CB 1.821 31.597 29.762 0.024 0.000 1.443 102 H HN 0.634 nan 8.280 nan 0.000 0.591 103 Q N 2.154 121.640 119.800 -0.524 0.000 2.197 103 Q HA -0.169 4.171 4.340 -0.000 0.000 0.207 103 Q C 2.379 178.368 176.000 -0.020 0.000 0.984 103 Q CA 1.738 57.392 55.803 -0.250 0.000 0.869 103 Q CB -0.453 28.107 28.738 -0.296 0.000 0.906 103 Q HN 0.850 nan 8.270 nan 0.000 0.426 104 S N -2.249 113.579 115.700 0.214 0.000 2.603 104 S HA 0.021 4.491 4.470 -0.000 0.000 0.229 104 S C 0.722 175.422 174.600 0.166 0.000 0.972 104 S CA 0.287 58.631 58.200 0.241 0.000 0.935 104 S CB -0.475 62.914 63.200 0.316 0.000 0.769 104 S HN 0.556 nan 8.310 nan 0.000 0.536 105 C N 1.912 121.309 119.300 0.161 0.000 2.369 105 C HA 0.747 5.207 4.460 -0.000 0.000 0.322 105 C C 0.542 175.627 174.990 0.159 0.000 1.258 105 C CA -1.260 57.843 59.018 0.143 0.000 1.487 105 C CB 0.252 28.084 27.740 0.154 0.000 2.165 105 C HN 0.665 nan 8.230 nan 0.000 0.483 106 I N 1.980 122.648 120.570 0.164 0.000 3.833 106 I HA 0.457 4.627 4.170 -0.000 0.000 0.328 106 I C 0.664 176.876 176.117 0.159 0.000 1.554 106 I CA 0.198 61.639 61.300 0.236 0.000 1.116 106 I CB -0.024 38.060 38.000 0.140 0.000 1.182 106 I HN 0.425 nan 8.210 nan 0.000 0.459 107 E N 1.993 122.283 120.200 0.149 0.000 2.368 107 E HA 0.008 4.358 4.350 -0.000 0.000 0.188 107 E C 1.384 178.023 176.600 0.064 0.000 1.061 107 E CA 0.052 56.488 56.400 0.060 0.000 0.933 107 E CB -0.348 29.392 29.700 0.065 0.000 1.091 107 E HN 0.688 nan 8.360 nan 0.000 0.458 108 H N -0.974 118.119 119.070 0.039 0.000 2.456 108 H HA 0.038 4.594 4.556 -0.000 0.000 0.296 108 H C -1.140 174.202 175.328 0.024 0.000 1.079 108 H CA 0.334 56.403 56.048 0.036 0.000 1.322 108 H CB -1.495 28.290 29.762 0.038 0.000 1.388 108 H HN 0.099 nan 8.280 nan 0.000 0.538 109 P HA -0.109 nan 4.420 nan 0.000 0.218 109 P C 1.770 179.041 177.300 -0.050 0.000 1.149 109 P CA 1.638 64.622 63.100 -0.193 0.000 0.817 109 P CB 0.056 31.615 31.700 -0.234 0.000 0.785 110 K N 0.364 120.758 120.400 -0.010 0.000 2.148 110 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 110 K C 1.870 178.556 176.600 0.144 0.000 1.050 110 K CA 1.430 57.759 56.287 0.070 0.000 0.942 110 K CB -1.210 31.328 32.500 0.064 0.000 0.724 110 K HN -0.056 nan 8.250 nan 0.000 0.446 111 A N 0.373 123.255 122.820 0.103 0.000 1.898 111 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 111 A C 2.019 179.594 177.584 -0.015 0.000 1.181 111 A CA 1.434 53.525 52.037 0.089 0.000 0.620 111 A CB -0.651 18.392 19.000 0.073 0.000 0.819 111 A HN 0.324 nan 8.150 nan 0.000 0.442 112 L N 0.052 121.268 121.223 -0.012 0.000 2.275 112 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 112 L C 1.166 177.984 176.870 -0.087 0.000 1.119 112 L CA 1.746 56.554 54.840 -0.054 0.000 0.790 112 L CB -0.591 41.458 42.059 -0.017 0.000 0.919 112 L HN 0.295 nan 8.230 nan 0.000 0.443 113 D N -0.413 119.962 120.400 -0.041 0.000 2.265 113 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 113 D C 2.106 178.230 176.300 -0.292 0.000 0.977 113 D CA 1.139 55.128 54.000 -0.019 0.000 0.871 113 D CB -0.224 40.669 40.800 0.155 0.000 0.925 113 D HN 0.502 nan 8.370 nan 0.000 0.485 114 G N 0.814 109.147 108.800 -0.779 0.000 2.440 114 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 114 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 114 G C 1.699 176.269 174.900 -0.550 0.000 1.154 114 G CA 1.183 45.475 45.100 -1.347 0.000 0.767 114 G HN 0.407 nan 8.290 nan 0.000 0.552 115 A N 0.658 123.284 122.820 -0.324 0.000 1.854 115 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 115 A C 2.713 180.218 177.584 -0.132 0.000 1.192 115 A CA 2.115 54.036 52.037 -0.192 0.000 0.611 115 A CB -0.713 18.195 19.000 -0.153 0.000 0.832 115 A HN 0.291 nan 8.150 nan 0.000 0.442 116 S N 0.400 116.069 115.700 -0.051 0.000 2.370 116 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 116 S C 1.624 176.308 174.600 0.140 0.000 1.033 116 S CA 1.577 59.863 58.200 0.143 0.000 1.011 116 S CB -0.471 62.893 63.200 0.274 0.000 0.852 116 S HN 0.590 nan 8.310 nan 0.000 0.457 117 D N 1.016 121.449 120.400 0.055 0.000 2.144 117 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 117 D C 1.858 178.202 176.300 0.073 0.000 0.978 117 D CA 0.498 54.551 54.000 0.088 0.000 0.833 117 D CB -0.416 40.470 40.800 0.144 0.000 0.961 117 D HN 0.221 nan 8.370 nan 0.000 0.470 118 L N 0.502 121.735 121.223 0.018 0.000 2.093 118 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 118 L C 2.106 179.032 176.870 0.093 0.000 1.085 118 L CA 1.186 56.047 54.840 0.035 0.000 0.755 118 L CB -0.359 41.696 42.059 -0.008 0.000 0.904 118 L HN -0.001 nan 8.230 nan 0.000 0.435 119 L N -1.320 119.957 121.223 0.090 0.000 2.046 119 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 119 L C 2.477 179.496 176.870 0.248 0.000 1.077 119 L CA 1.350 56.292 54.840 0.170 0.000 0.747 119 L CB -0.579 41.461 42.059 -0.033 0.000 0.896 119 L HN 0.305 nan 8.230 nan 0.000 0.432 120 L N -0.492 120.846 121.223 0.191 0.000 2.056 120 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 120 L C 2.642 179.585 176.870 0.120 0.000 1.078 120 L CA 1.253 56.191 54.840 0.163 0.000 0.749 120 L CB -0.475 41.662 42.059 0.130 0.000 0.901 120 L HN 0.333 nan 8.230 nan 0.000 0.433 121 E N 0.445 120.703 120.200 0.096 0.000 2.110 121 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 121 E C 2.098 178.708 176.600 0.017 0.000 0.988 121 E CA 1.221 57.653 56.400 0.054 0.000 0.804 121 E CB 0.245 29.975 29.700 0.050 0.000 0.745 121 E HN 0.341 nan 8.360 nan 0.000 0.458 122 I N -0.393 120.185 120.570 0.013 0.000 2.731 122 I HA -0.052 4.118 4.170 -0.000 0.000 0.260 122 I C 1.446 177.380 176.117 -0.305 0.000 1.138 122 I CA 0.824 62.027 61.300 -0.163 0.000 1.461 122 I CB -0.684 37.182 38.000 -0.224 0.000 1.128 122 I HN 0.116 nan 8.210 nan 0.000 0.438 123 F N 0.740 120.700 119.950 0.017 0.000 2.721 123 F HA 0.407 4.936 4.527 0.003 0.000 0.301 123 F C 1.825 177.643 175.800 0.029 0.000 1.096 123 F CA 0.472 58.485 58.000 0.021 0.000 1.308 123 F CB -0.244 38.770 39.000 0.023 0.000 1.086 123 F HN 0.184 nan 8.300 nan 0.000 0.587 124 G N 0.799 109.692 108.800 0.156 0.000 2.583 124 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.292 124 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.292 124 G C 1.115 176.089 174.900 0.123 0.000 1.203 124 G CA 0.548 45.713 45.100 0.108 0.000 0.987 124 G HN 0.185 nan 8.290 nan 0.000 0.554 125 E N 0.558 120.814 120.200 0.093 0.000 2.160 125 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 125 E C 2.866 179.526 176.600 0.100 0.000 0.991 125 E CA 1.685 58.133 56.400 0.080 0.000 0.810 125 E CB -0.732 29.002 29.700 0.058 0.000 0.742 125 E HN 0.955 nan 8.360 nan 0.000 0.466 126 A N 0.524 123.423 122.820 0.132 0.000 2.216 126 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 126 A C 2.098 179.759 177.584 0.128 0.000 1.160 126 A CA 1.270 53.390 52.037 0.138 0.000 0.725 126 A CB -0.389 18.722 19.000 0.185 0.000 0.784 126 A HN 0.251 nan 8.150 nan 0.000 0.472 127 G N -0.957 107.950 108.800 0.178 0.000 3.088 127 G HA2 0.149 4.109 3.960 -0.000 0.000 0.217 127 G HA3 0.149 4.109 3.960 -0.000 0.000 0.217 127 G C 0.630 175.671 174.900 0.236 0.000 1.159 127 G CA -0.549 44.655 45.100 0.174 0.000 0.760 127 G HN 0.380 nan 8.290 nan 0.000 0.550 128 R N 1.886 122.478 120.500 0.152 0.000 2.401 128 R HA 0.261 4.600 4.340 -0.000 0.000 0.299 128 R C -0.360 175.998 176.300 0.097 0.000 1.064 128 R CA 0.113 56.259 56.100 0.077 0.000 1.000 128 R CB 0.208 30.522 30.300 0.023 0.000 0.973 128 R HN 0.565 nan 8.270 nan 0.000 0.438 129 H N -1.091 117.985 119.070 0.010 0.000 2.961 129 H HA 0.295 4.850 4.556 -0.001 0.000 0.371 129 H C -0.800 174.525 175.328 -0.005 0.000 1.190 129 H CA -0.961 55.091 56.048 0.007 0.000 1.138 129 H CB 1.152 30.901 29.762 -0.023 0.000 1.816 129 H HN 0.564 nan 8.280 nan 0.000 0.551 130 S N 1.824 117.556 115.700 0.052 0.000 2.645 130 S HA 0.623 5.093 4.470 -0.000 0.000 0.266 130 S C 0.398 175.042 174.600 0.074 0.000 1.258 130 S CA -0.759 57.439 58.200 -0.004 0.000 0.990 130 S CB 1.823 65.018 63.200 -0.008 0.000 0.967 130 S HN 1.033 nan 8.310 nan 0.000 0.556 134 W N 4.407 125.745 121.300 0.064 0.000 3.031 134 W HA 0.575 5.235 4.660 -0.000 0.000 0.337 134 W C -0.749 175.776 176.519 0.010 0.000 1.187 134 W CA -0.690 56.677 57.345 0.036 0.000 1.166 134 W CB 2.153 31.615 29.460 0.003 0.000 1.437 134 W HN 0.477 nan 8.180 nan 0.000 0.551 135 T N -0.104 114.574 114.554 0.206 0.000 2.829 135 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 135 T C -0.676 174.058 174.700 0.058 0.000 0.999 135 T CA -0.686 61.440 62.100 0.043 0.000 0.983 135 T CB 1.865 70.645 68.868 -0.148 0.000 0.968 135 T HN 0.387 nan 8.240 nan 0.000 0.446 136 N N 2.997 121.714 118.700 0.029 0.000 2.238 136 N HA 0.385 5.125 4.740 -0.000 0.000 0.302 136 N C -1.950 173.561 175.510 0.003 0.000 1.072 136 N CA -2.273 50.780 53.050 0.005 0.000 0.792 136 N CB 2.807 41.285 38.487 -0.015 0.000 1.425 136 N HN 0.434 nan 8.380 nan 0.000 0.478 137 P HA 0.012 nan 4.420 nan 0.000 0.225 137 P C 0.060 177.371 177.300 0.018 0.000 1.156 137 P CA 0.746 63.849 63.100 0.005 0.000 0.787 137 P CB 0.748 32.447 31.700 -0.002 0.000 0.802 141 L N 0.259 121.556 121.223 0.123 0.000 4.429 141 L HA -0.350 3.990 4.340 -0.000 0.000 0.422 141 L C 0.671 177.594 176.870 0.087 0.000 1.149 141 L CA 0.896 55.776 54.840 0.066 0.000 0.972 141 L CB -1.710 40.333 42.059 -0.027 0.000 2.059 141 L HN 0.894 nan 8.230 nan 0.000 0.870 142 N N 0.197 118.960 118.700 0.104 0.000 2.708 142 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 142 N C 0.312 175.900 175.510 0.129 0.000 1.097 142 N CA 1.168 54.282 53.050 0.106 0.000 0.710 142 N CB -0.506 38.035 38.487 0.090 0.000 1.032 142 N HN 0.584 nan 8.380 nan 0.000 0.551 143 S N -0.589 115.205 115.700 0.158 0.000 2.568 143 S HA 0.114 4.584 4.470 -0.000 0.000 0.282 143 S C 1.482 176.145 174.600 0.104 0.000 1.338 143 S CA -0.091 58.203 58.200 0.157 0.000 1.045 143 S CB 0.508 63.868 63.200 0.267 0.000 0.873 143 S HN 0.394 nan 8.310 nan 0.000 0.516 144 L N 5.308 126.576 121.223 0.075 0.000 2.141 144 L HA 0.173 4.513 4.340 -0.000 0.000 0.209 144 L C 0.679 177.540 176.870 -0.015 0.000 1.094 144 L CA 1.453 56.314 54.840 0.036 0.000 0.763 144 L CB -0.632 41.374 42.059 -0.088 0.000 0.908 144 L HN 0.927 nan 8.230 nan 0.000 0.437 145 C N -2.797 116.469 119.300 -0.058 0.000 3.288 145 C HA 0.670 5.130 4.460 -0.000 0.000 0.318 145 C C -0.865 174.007 174.990 -0.195 0.000 1.356 145 C CA -1.507 57.453 59.018 -0.096 0.000 1.359 145 C CB 0.899 28.566 27.740 -0.122 0.000 1.688 145 C HN 0.127 nan 8.230 nan 0.000 0.467 146 L N 1.777 122.879 121.223 -0.202 0.000 2.455 146 L HA 0.780 5.120 4.340 -0.000 0.000 0.264 146 L C -1.002 175.752 176.870 -0.194 0.000 0.968 146 L CA -0.457 54.156 54.840 -0.377 0.000 0.827 146 L CB 2.224 44.059 42.059 -0.373 0.000 1.317 146 L HN 0.754 nan 8.230 nan 0.000 0.407 147 V N 2.759 122.493 119.914 -0.300 0.000 2.680 147 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 147 V C -1.399 174.528 176.094 -0.278 0.000 1.052 147 V CA -0.595 61.621 62.300 -0.141 0.000 0.908 147 V CB 2.205 33.948 31.823 -0.134 0.000 1.001 147 V HN 0.453 nan 8.190 nan 0.000 0.431 148 Y N 4.115 124.382 120.300 -0.056 0.000 2.442 148 Y HA 0.717 5.267 4.550 -0.000 0.000 0.344 148 Y C -0.237 175.578 175.900 -0.141 0.000 0.976 148 Y CA -0.701 57.331 58.100 -0.114 0.000 1.040 148 Y CB 1.883 40.319 38.460 -0.041 0.000 1.228 148 Y HN 0.368 nan 8.280 nan 0.000 0.451 149 L N 3.543 124.661 121.223 -0.176 0.000 2.354 149 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 149 L C -1.432 175.132 176.870 -0.510 0.000 1.005 149 L CA -0.851 53.859 54.840 -0.217 0.000 0.819 149 L CB 1.888 43.822 42.059 -0.208 0.000 1.311 149 L HN 0.466 nan 8.230 nan 0.000 0.423 150 F N 1.154 120.912 119.950 -0.320 0.000 2.518 150 F HA 0.725 5.252 4.527 -0.000 0.000 0.323 150 F C 0.160 175.573 175.800 -0.647 0.000 1.129 150 F CA -0.598 57.112 58.000 -0.482 0.000 0.920 150 F CB 2.042 40.581 39.000 -0.767 0.000 1.160 150 F HN 0.394 nan 8.300 nan 0.000 0.440 151 A N 2.323 125.061 122.820 -0.137 0.000 2.386 151 A HA 0.642 4.962 4.320 -0.000 0.000 0.311 151 A C -1.006 176.742 177.584 0.273 0.000 1.068 151 A CA -0.721 51.316 52.037 -0.000 0.000 0.743 151 A CB 1.443 20.390 19.000 -0.089 0.000 1.258 151 A HN 0.740 nan 8.150 nan 0.000 0.429 152 E N 2.141 122.526 120.200 0.308 0.000 2.200 152 E HA 0.561 4.911 4.350 -0.000 0.000 0.283 152 E C -0.936 175.726 176.600 0.104 0.000 1.015 152 E CA -0.300 56.225 56.400 0.209 0.000 0.819 152 E CB 0.635 30.420 29.700 0.141 0.000 1.081 152 E HN 0.611 nan 8.360 nan 0.000 0.397 153 L N 0.000 121.272 121.223 0.081 0.000 2.949 153 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 153 L CA 0.000 54.872 54.840 0.053 0.000 0.813 153 L CB 0.000 42.088 42.059 0.049 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502