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 1uy3_1_A DATA FIRST_RESID 14 DATA SEQUENCE SPIRRDAFSI IEAEEYNSTN SSTLQVIGTP NNGRGIGYIE NGNTVTYSNI DATA SEQUENCE DFGSGATGFS ATVATEVNTS IQIRSDSPTG TLLGTLYVSS TGSWNTYNTV DATA SEQUENCE STNISKITGV HDIVLVFSGP VNVDNFIFSR SS 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.584 174.600 -0.027 0.000 1.055 14 S CA 0.000 58.160 58.200 -0.068 0.000 1.107 14 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 15 P HA 0.292 nan 4.420 nan 0.000 0.266 15 P C 0.647 177.956 177.300 0.015 0.000 1.195 15 P CA -0.321 62.782 63.100 0.004 0.000 0.768 15 P CB 0.326 32.032 31.700 0.010 0.000 0.838 16 I N 1.663 122.237 120.570 0.008 0.000 2.676 16 I HA -0.076 4.089 4.170 -0.007 0.000 0.259 16 I C 1.023 177.151 176.117 0.019 0.000 1.194 16 I CA 0.985 62.292 61.300 0.012 0.000 1.473 16 I CB -0.119 37.883 38.000 0.004 0.000 1.096 16 I HN 0.431 nan 8.210 nan 0.000 0.443 17 R N -0.707 119.801 120.500 0.012 0.000 2.710 17 R HA 0.730 5.066 4.340 -0.007 0.000 0.270 17 R C -0.987 175.308 176.300 -0.009 0.000 1.021 17 R CA -0.972 55.130 56.100 0.003 0.000 0.889 17 R CB 1.352 31.645 30.300 -0.012 0.000 1.243 17 R HN -0.107 nan 8.270 nan 0.000 0.464 18 R N -0.004 120.476 120.500 -0.034 0.000 2.692 18 R HA 0.196 4.531 4.340 -0.007 0.000 0.269 18 R C -1.842 174.382 176.300 -0.127 0.000 1.030 18 R CA -1.022 55.044 56.100 -0.058 0.000 0.882 18 R CB 1.931 32.210 30.300 -0.034 0.000 1.250 18 R HN 0.722 nan 8.270 nan 0.000 0.465 19 D N 0.649 120.976 120.400 -0.122 0.000 2.264 19 D HA 0.256 4.892 4.640 -0.007 0.000 0.250 19 D C 0.631 176.757 176.300 -0.290 0.000 1.113 19 D CA -0.004 53.895 54.000 -0.169 0.000 0.871 19 D CB 1.942 42.709 40.800 -0.054 0.000 1.167 19 D HN 0.594 nan 8.370 nan 0.000 0.447 20 A N 3.459 125.908 122.820 -0.619 0.000 2.070 20 A HA -0.096 4.220 4.320 -0.007 0.000 0.220 20 A C 1.028 178.294 177.584 -0.531 0.000 1.159 20 A CA 0.813 52.377 52.037 -0.790 0.000 0.656 20 A CB -0.428 17.631 19.000 -1.568 0.000 0.800 20 A HN 0.524 nan 8.150 nan 0.000 0.453 21 F N -0.216 119.764 119.950 0.050 0.000 2.923 21 F HA 0.475 4.998 4.527 -0.007 0.000 0.314 21 F C 0.675 176.492 175.800 0.029 0.000 1.196 21 F CA -0.201 57.842 58.000 0.072 0.000 1.320 21 F CB 0.048 39.085 39.000 0.062 0.000 0.953 21 F HN 0.054 nan 8.300 nan 0.000 0.505 22 S N 0.039 115.784 115.700 0.076 0.000 2.588 22 S HA 0.593 5.059 4.470 -0.007 0.000 0.275 22 S C -0.661 173.917 174.600 -0.036 0.000 1.130 22 S CA -0.713 57.504 58.200 0.029 0.000 0.855 22 S CB 1.092 64.299 63.200 0.013 0.000 1.116 22 S HN -0.001 nan 8.310 nan 0.000 0.472 23 I N 3.231 123.764 120.570 -0.062 0.000 2.752 23 I HA 0.137 4.303 4.170 -0.007 0.000 0.289 23 I C -0.060 175.939 176.117 -0.198 0.000 1.197 23 I CA 0.576 61.798 61.300 -0.130 0.000 1.432 23 I CB -0.203 37.732 38.000 -0.109 0.000 1.359 23 I HN 0.553 nan 8.210 nan 0.000 0.571 24 I N 6.377 126.723 120.570 -0.373 0.000 2.378 24 I HA 0.181 4.346 4.170 -0.007 0.000 0.291 24 I C 0.323 176.082 176.117 -0.596 0.000 0.992 24 I CA -0.771 60.218 61.300 -0.519 0.000 1.154 24 I CB 1.295 38.817 38.000 -0.795 0.000 1.315 24 I HN 0.400 nan 8.210 nan 0.000 0.448 25 E N 4.760 124.783 120.200 -0.296 0.000 2.259 25 E HA 0.199 4.544 4.350 -0.007 0.000 0.281 25 E C 0.677 177.272 176.600 -0.009 0.000 1.037 25 E CA -0.145 56.167 56.400 -0.146 0.000 0.854 25 E CB 1.761 31.433 29.700 -0.047 0.000 1.051 25 E HN 0.750 nan 8.360 nan 0.000 0.409 26 A N 4.290 127.166 122.820 0.094 0.000 1.933 26 A HA -0.200 4.116 4.320 -0.007 0.000 0.218 26 A C 1.714 179.634 177.584 0.560 0.000 1.175 26 A CA 1.381 53.680 52.037 0.437 0.000 0.628 26 A CB -0.276 18.998 19.000 0.457 0.000 0.814 26 A HN 0.630 nan 8.150 nan 0.000 0.444 27 E N 0.987 121.391 120.200 0.340 0.000 2.409 27 E HA -0.152 4.193 4.350 -0.007 0.000 0.198 27 E C 0.025 176.744 176.600 0.198 0.000 1.024 27 E CA 0.865 57.452 56.400 0.312 0.000 0.861 27 E CB -0.403 29.398 29.700 0.167 0.000 0.788 27 E HN 0.730 nan 8.360 nan 0.000 0.521 28 E N 1.133 121.452 120.200 0.198 0.000 2.341 28 E HA 0.127 4.472 4.350 -0.007 0.000 0.279 28 E C -0.793 175.881 176.600 0.123 0.000 1.395 28 E CA -0.538 55.900 56.400 0.063 0.000 1.648 28 E CB -0.242 29.493 29.700 0.058 0.000 1.524 28 E HN 0.347 nan 8.360 nan 0.000 0.462 29 Y N -1.824 118.503 120.300 0.044 0.000 2.326 29 Y HA 0.333 4.881 4.550 -0.003 0.000 0.324 29 Y C 0.612 176.410 175.900 -0.171 0.000 1.291 29 Y CA -0.766 57.147 58.100 -0.313 0.000 1.348 29 Y CB 0.475 38.656 38.460 -0.464 0.000 1.294 29 Y HN -0.159 nan 8.280 nan 0.000 0.525 30 N N -0.168 118.492 118.700 -0.066 0.000 2.432 30 N HA 0.120 4.855 4.740 -0.007 0.000 0.174 30 N C -0.777 174.769 175.510 0.061 0.000 1.037 30 N CA 0.782 53.816 53.050 -0.026 0.000 0.892 30 N CB 0.398 38.889 38.487 0.006 0.000 1.049 30 N HN 0.734 nan 8.380 nan 0.000 0.442 31 S N -1.981 113.812 115.700 0.156 0.000 2.588 31 S HA 0.626 5.092 4.470 -0.007 0.000 0.269 31 S C -0.980 173.689 174.600 0.115 0.000 1.157 31 S CA -0.852 57.444 58.200 0.160 0.000 0.824 31 S CB 2.311 65.554 63.200 0.071 0.000 1.126 31 S HN -0.070 nan 8.310 nan 0.000 0.464 32 T N 0.269 114.859 114.554 0.060 0.000 2.889 32 T HA 0.448 4.794 4.350 -0.007 0.000 0.315 32 T C -0.114 174.579 174.700 -0.011 0.000 1.291 32 T CA -0.299 61.775 62.100 -0.043 0.000 1.028 32 T CB 1.281 70.009 68.868 -0.233 0.000 1.235 32 T HN 0.829 nan 8.240 nan 0.000 0.491 33 N N 1.727 120.419 118.700 -0.014 0.000 2.467 33 N HA 0.083 4.818 4.740 -0.007 0.000 0.184 33 N C 0.591 176.093 175.510 -0.013 0.000 1.106 33 N CA -0.013 53.035 53.050 -0.003 0.000 0.892 33 N CB 0.056 38.547 38.487 0.007 0.000 0.969 33 N HN 0.298 nan 8.380 nan 0.000 0.454 34 S N -0.570 115.107 115.700 -0.038 0.000 2.565 34 S HA 0.279 4.745 4.470 -0.007 0.000 0.276 34 S C 0.601 175.183 174.600 -0.030 0.000 1.326 34 S CA -0.541 57.631 58.200 -0.046 0.000 1.045 34 S CB 0.583 63.726 63.200 -0.095 0.000 0.918 34 S HN 0.311 nan 8.310 nan 0.000 0.505 35 S N 2.098 117.784 115.700 -0.024 0.000 2.539 35 S HA 0.068 4.533 4.470 -0.007 0.000 0.221 35 S C 1.491 176.076 174.600 -0.025 0.000 0.987 35 S CA 0.343 58.532 58.200 -0.019 0.000 0.929 35 S CB 0.396 63.588 63.200 -0.014 0.000 0.832 35 S HN 0.928 nan 8.310 nan 0.000 0.492 36 T N -0.812 113.724 114.554 -0.029 0.000 2.964 36 T HA 0.336 4.682 4.350 -0.007 0.000 0.249 36 T C 0.566 175.259 174.700 -0.012 0.000 1.000 36 T CA -0.348 61.738 62.100 -0.025 0.000 0.992 36 T CB -0.445 68.419 68.868 -0.006 0.000 1.087 36 T HN 0.247 nan 8.240 nan 0.000 0.489 37 L N 2.424 123.627 121.223 -0.032 0.000 2.578 37 L HA 0.187 4.523 4.340 -0.007 0.000 0.279 37 L C -0.487 176.394 176.870 0.018 0.000 1.227 37 L CA 0.267 55.086 54.840 -0.035 0.000 0.900 37 L CB 0.349 42.319 42.059 -0.147 0.000 1.144 37 L HN 0.339 nan 8.230 nan 0.000 0.496 38 Q N 3.448 123.299 119.800 0.085 0.000 2.387 38 Q HA 0.438 4.774 4.340 -0.007 0.000 0.273 38 Q C -1.110 174.976 176.000 0.143 0.000 1.089 38 Q CA -1.118 54.742 55.803 0.094 0.000 0.824 38 Q CB 2.690 31.454 28.738 0.044 0.000 1.367 38 Q HN 0.489 nan 8.270 nan 0.000 0.443 39 V N 3.409 123.406 119.914 0.138 0.000 2.470 39 V HA 0.203 4.318 4.120 -0.007 0.000 0.276 39 V C 0.182 176.349 176.094 0.123 0.000 1.040 39 V CA 0.069 62.455 62.300 0.142 0.000 1.008 39 V CB -0.221 31.675 31.823 0.122 0.000 0.990 39 V HN 0.546 nan 8.190 nan 0.000 0.477 40 I N 2.412 123.064 120.570 0.136 0.000 2.863 40 I HA 0.966 5.132 4.170 -0.007 0.000 0.311 40 I C 0.583 176.761 176.117 0.101 0.000 1.026 40 I CA -0.676 60.706 61.300 0.137 0.000 1.077 40 I CB 1.809 39.909 38.000 0.167 0.000 1.262 40 I HN 0.551 nan 8.210 nan 0.000 0.461 41 G N 1.091 109.945 108.800 0.091 0.000 2.477 41 G HA2 0.599 4.555 3.960 -0.007 0.000 0.304 41 G HA3 0.599 4.555 3.960 -0.007 0.000 0.304 41 G C -0.422 174.523 174.900 0.076 0.000 1.175 41 G CA -0.237 44.901 45.100 0.064 0.000 0.907 41 G HN 0.915 nan 8.290 nan 0.000 0.509 42 T N -1.726 112.844 114.554 0.027 0.000 2.930 42 T HA 0.559 4.904 4.350 -0.007 0.000 0.290 42 T C -1.911 172.808 174.700 0.032 0.000 1.052 42 T CA -1.579 60.529 62.100 0.013 0.000 1.017 42 T CB 2.212 70.956 68.868 -0.207 0.000 1.137 42 T HN 0.137 nan 8.240 nan 0.000 0.511 43 P HA -0.024 nan 4.420 nan 0.000 0.217 43 P C 0.672 177.988 177.300 0.025 0.000 1.148 43 P CA 0.871 64.008 63.100 0.062 0.000 0.828 43 P CB 0.000 31.756 31.700 0.094 0.000 0.783 44 N N -0.547 118.151 118.700 -0.004 0.000 2.320 44 N HA 0.055 4.791 4.740 -0.007 0.000 0.237 44 N C -0.249 175.250 175.510 -0.018 0.000 1.129 44 N CA -0.039 53.004 53.050 -0.012 0.000 0.854 44 N CB -0.758 37.715 38.487 -0.023 0.000 1.083 44 N HN -0.013 nan 8.380 nan 0.000 0.504 45 N N -0.460 118.234 118.700 -0.011 0.000 2.747 45 N HA -0.134 4.602 4.740 -0.007 0.000 0.249 45 N C 0.501 175.999 175.510 -0.021 0.000 1.107 45 N CA 1.078 54.123 53.050 -0.008 0.000 0.707 45 N CB -1.281 37.204 38.487 -0.002 0.000 1.054 45 N HN 0.420 nan 8.380 nan 0.000 0.555 46 G N -0.593 108.182 108.800 -0.042 0.000 2.531 46 G HA2 0.710 4.666 3.960 -0.007 0.000 0.281 46 G HA3 0.710 4.666 3.960 -0.007 0.000 0.281 46 G C 0.147 175.024 174.900 -0.038 0.000 1.382 46 G CA -0.501 44.567 45.100 -0.053 0.000 1.045 46 G HN 0.193 nan 8.290 nan 0.000 0.533 47 R N -1.988 118.492 120.500 -0.034 0.000 2.888 47 R HA 0.700 5.036 4.340 -0.007 0.000 0.264 47 R C -0.321 175.986 176.300 0.013 0.000 1.045 47 R CA -0.548 55.555 56.100 0.005 0.000 0.962 47 R CB 2.167 32.484 30.300 0.028 0.000 1.210 47 R HN 0.833 nan 8.270 nan 0.000 0.479 48 G N 0.374 109.218 108.800 0.073 0.000 2.706 48 G HA2 0.536 4.491 3.960 -0.007 0.000 0.307 48 G HA3 0.536 4.491 3.960 -0.007 0.000 0.307 48 G C -1.376 173.623 174.900 0.166 0.000 1.307 48 G CA -0.861 44.315 45.100 0.126 0.000 0.790 48 G HN 0.575 nan 8.290 nan 0.000 0.503 49 I N -1.747 118.932 120.570 0.182 0.000 2.530 49 I HA 0.946 5.111 4.170 -0.007 0.000 0.297 49 I C 0.274 176.430 176.117 0.065 0.000 1.011 49 I CA -0.861 60.518 61.300 0.132 0.000 1.107 49 I CB 1.980 40.045 38.000 0.108 0.000 1.285 49 I HN 0.912 nan 8.210 nan 0.000 0.436 50 G N 2.615 111.431 108.800 0.026 0.000 2.815 50 G HA2 0.476 4.431 3.960 -0.007 0.000 0.305 50 G HA3 0.476 4.431 3.960 -0.007 0.000 0.305 50 G C -1.123 173.744 174.900 -0.055 0.000 1.277 50 G CA -0.924 44.121 45.100 -0.093 0.000 0.795 50 G HN 0.724 nan 8.290 nan 0.000 0.528 51 Y N -1.307 118.879 120.300 -0.191 0.000 3.305 51 Y HA -0.180 4.365 4.550 -0.009 0.000 0.212 51 Y C 0.661 176.448 175.900 -0.188 0.000 1.248 51 Y CA 0.268 58.251 58.100 -0.195 0.000 1.359 51 Y CB -1.786 36.584 38.460 -0.149 0.000 1.407 51 Y HN 0.344 nan 8.280 nan 0.000 0.572 52 I N 0.816 121.278 120.570 -0.180 0.000 2.428 52 I HA 0.263 4.428 4.170 -0.007 0.000 0.296 52 I C 0.476 176.513 176.117 -0.133 0.000 0.985 52 I CA -0.344 60.820 61.300 -0.226 0.000 1.260 52 I CB 1.288 39.004 38.000 -0.474 0.000 1.389 52 I HN 0.176 nan 8.210 nan 0.000 0.484 53 E N 3.456 123.606 120.200 -0.083 0.000 2.320 53 E HA 0.247 4.593 4.350 -0.007 0.000 0.264 53 E C -0.886 175.730 176.600 0.027 0.000 0.923 53 E CA -1.145 55.243 56.400 -0.019 0.000 0.796 53 E CB 1.371 31.065 29.700 -0.009 0.000 1.262 53 E HN 0.424 nan 8.360 nan 0.000 0.428 54 N N 0.180 118.908 118.700 0.048 0.000 2.292 54 N HA -0.035 4.701 4.740 -0.007 0.000 0.258 54 N C 0.759 176.302 175.510 0.055 0.000 1.261 54 N CA 1.963 55.052 53.050 0.064 0.000 0.845 54 N CB 0.234 38.750 38.487 0.048 0.000 1.064 54 N HN 0.743 nan 8.380 nan 0.000 0.471 55 G N 2.281 111.123 108.800 0.070 0.000 2.199 55 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.254 55 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.254 55 G C 0.009 174.951 174.900 0.070 0.000 0.982 55 G CA 0.125 45.258 45.100 0.054 0.000 0.632 55 G HN 0.743 nan 8.290 nan 0.000 0.529 56 N N 1.621 120.382 118.700 0.102 0.000 2.492 56 N HA 0.435 5.170 4.740 -0.007 0.000 0.260 56 N C 0.421 176.054 175.510 0.205 0.000 1.215 56 N CA 1.040 54.151 53.050 0.100 0.000 0.923 56 N CB 0.521 39.023 38.487 0.024 0.000 1.092 56 N HN 0.488 nan 8.380 nan 0.000 0.448 57 T N -1.627 113.002 114.554 0.126 0.000 2.885 57 T HA 0.611 4.956 4.350 -0.007 0.000 0.285 57 T C -0.494 174.266 174.700 0.101 0.000 1.019 57 T CA -0.767 61.411 62.100 0.129 0.000 1.010 57 T CB 1.579 70.479 68.868 0.054 0.000 1.022 57 T HN 0.069 nan 8.240 nan 0.000 0.466 58 V N 2.099 122.100 119.914 0.145 0.000 2.623 58 V HA 0.561 4.677 4.120 -0.007 0.000 0.304 58 V C -0.177 175.942 176.094 0.042 0.000 1.054 58 V CA -0.727 61.597 62.300 0.039 0.000 0.882 58 V CB 2.110 34.000 31.823 0.112 0.000 1.002 58 V HN 1.168 nan 8.190 nan 0.000 0.424 59 T N 4.282 118.786 114.554 -0.083 0.000 2.855 59 T HA 0.716 5.062 4.350 -0.007 0.000 0.281 59 T C -1.287 173.299 174.700 -0.190 0.000 1.007 59 T CA -0.290 61.808 62.100 -0.004 0.000 1.009 59 T CB 1.059 69.951 68.868 0.041 0.000 0.983 59 T HN 0.452 nan 8.240 nan 0.000 0.455 60 Y N 0.900 121.337 120.300 0.229 0.000 2.338 60 Y HA 0.426 4.970 4.550 -0.010 0.000 0.333 60 Y C 0.518 176.523 175.900 0.176 0.000 0.968 60 Y CA -0.909 57.339 58.100 0.247 0.000 1.123 60 Y CB 1.561 40.245 38.460 0.372 0.000 1.165 60 Y HN 0.538 nan 8.280 nan 0.000 0.452 61 S N 3.740 119.573 115.700 0.221 0.000 2.565 61 S HA 0.149 4.615 4.470 -0.007 0.000 0.274 61 S C -0.030 174.639 174.600 0.116 0.000 1.309 61 S CA -0.740 57.544 58.200 0.140 0.000 1.043 61 S CB 0.198 63.447 63.200 0.082 0.000 0.939 61 S HN 0.786 nan 8.310 nan 0.000 0.504 62 N N 1.012 119.764 118.700 0.087 0.000 2.696 62 N HA -0.134 4.601 4.740 -0.007 0.000 0.256 62 N C -1.003 174.501 175.510 -0.011 0.000 1.031 62 N CA 0.437 53.505 53.050 0.031 0.000 0.730 62 N CB -1.102 37.392 38.487 0.011 0.000 0.894 62 N HN 0.420 nan 8.380 nan 0.000 0.544 63 I N 0.531 121.089 120.570 -0.020 0.000 2.416 63 I HA 0.091 4.257 4.170 -0.007 0.000 0.288 63 I C 0.916 176.775 176.117 -0.429 0.000 1.051 63 I CA -0.341 60.806 61.300 -0.255 0.000 1.375 63 I CB 0.858 38.652 38.000 -0.344 0.000 1.407 63 I HN 0.057 nan 8.210 nan 0.000 0.516 64 D N 5.997 126.126 120.400 -0.450 0.000 2.396 64 D HA 0.196 4.832 4.640 -0.007 0.000 0.225 64 D C 0.435 176.425 176.300 -0.517 0.000 1.121 64 D CA -0.251 53.557 54.000 -0.320 0.000 0.853 64 D CB 0.404 41.114 40.800 -0.150 0.000 1.043 64 D HN 0.269 nan 8.370 nan 0.000 0.500 65 F N 2.169 122.047 119.950 -0.120 0.000 2.797 65 F HA 0.214 4.738 4.527 -0.005 0.000 0.302 65 F C 2.143 178.056 175.800 0.188 0.000 1.130 65 F CA 0.310 58.245 58.000 -0.109 0.000 1.387 65 F CB -0.072 38.870 39.000 -0.098 0.000 1.107 65 F HN 0.583 nan 8.300 nan 0.000 0.577 66 G N 1.196 110.155 108.800 0.265 0.000 2.672 66 G HA2 -0.444 3.512 3.960 -0.007 0.000 0.324 66 G HA3 -0.444 3.512 3.960 -0.007 0.000 0.324 66 G C 1.281 176.317 174.900 0.226 0.000 1.286 66 G CA 0.928 46.173 45.100 0.242 0.000 1.004 66 G HN 0.496 nan 8.290 nan 0.000 0.548 67 S N 0.512 116.325 115.700 0.189 0.000 2.593 67 S HA 0.506 4.971 4.470 -0.007 0.000 0.217 67 S C 1.065 175.752 174.600 0.145 0.000 0.966 67 S CA 0.979 59.256 58.200 0.128 0.000 0.914 67 S CB 0.096 63.339 63.200 0.071 0.000 0.776 67 S HN 2.635 nan 8.310 nan 0.000 0.523 68 G N -0.368 108.580 108.800 0.246 0.000 2.312 68 G HA2 0.471 4.426 3.960 -0.007 0.000 0.322 68 G HA3 0.471 4.426 3.960 -0.007 0.000 0.322 68 G C -1.024 174.106 174.900 0.383 0.000 1.645 68 G CA -0.528 44.715 45.100 0.239 0.000 0.919 68 G HN 0.908 nan 8.290 nan 0.000 0.699 69 A N 0.860 123.900 122.820 0.366 0.000 2.355 69 A HA 0.931 5.247 4.320 -0.007 0.000 0.317 69 A C 0.796 178.527 177.584 0.244 0.000 1.094 69 A CA 0.292 52.597 52.037 0.447 0.000 0.764 69 A CB 1.653 20.995 19.000 0.571 0.000 1.230 69 A HN 2.111 nan 8.150 nan 0.000 0.448 70 T N -1.111 113.593 114.554 0.250 0.000 3.091 70 T HA 0.526 4.871 4.350 -0.007 0.000 0.277 70 T C 0.565 175.382 174.700 0.194 0.000 0.996 70 T CA 0.441 62.643 62.100 0.171 0.000 0.897 70 T CB 0.126 69.061 68.868 0.111 0.000 1.109 70 T HN 1.422 nan 8.240 nan 0.000 0.534 71 G N 0.621 109.591 108.800 0.283 0.000 2.660 71 G HA2 0.635 4.591 3.960 -0.007 0.000 0.294 71 G HA3 0.635 4.591 3.960 -0.007 0.000 0.294 71 G C -2.203 172.905 174.900 0.347 0.000 1.369 71 G CA -0.972 44.284 45.100 0.261 0.000 0.912 71 G HN 0.228 nan 8.290 nan 0.000 0.479 72 F N 1.014 120.975 119.950 0.019 0.000 2.561 72 F HA 0.737 5.259 4.527 -0.008 0.000 0.313 72 F C -0.481 175.238 175.800 -0.136 0.000 1.126 72 F CA -0.655 57.221 58.000 -0.206 0.000 0.918 72 F CB 2.415 41.243 39.000 -0.285 0.000 1.199 72 F HN 0.417 nan 8.300 nan 0.000 0.444 73 S N 4.095 119.319 115.700 -0.794 0.000 2.532 73 S HA 0.934 5.399 4.470 -0.007 0.000 0.299 73 S C -1.000 173.121 174.600 -0.798 0.000 1.105 73 S CA -0.602 57.257 58.200 -0.568 0.000 1.018 73 S CB 1.605 64.649 63.200 -0.260 0.000 1.021 73 S HN 0.926 nan 8.310 nan 0.000 0.483 74 A N 1.888 124.419 122.820 -0.482 0.000 2.454 74 A HA 0.825 5.141 4.320 -0.007 0.000 0.302 74 A C -0.510 177.049 177.584 -0.041 0.000 1.079 74 A CA -0.760 51.130 52.037 -0.245 0.000 0.731 74 A CB 1.300 20.224 19.000 -0.127 0.000 1.299 74 A HN 0.562 nan 8.150 nan 0.000 0.413 75 T N 1.896 116.479 114.554 0.048 0.000 2.753 75 T HA 0.555 4.901 4.350 -0.007 0.000 0.297 75 T C -0.148 174.728 174.700 0.293 0.000 0.981 75 T CA -0.159 62.019 62.100 0.131 0.000 0.956 75 T CB 0.182 69.094 68.868 0.073 0.000 0.936 75 T HN 1.401 nan 8.240 nan 0.000 0.463 76 V N 0.330 120.417 119.914 0.289 0.000 3.078 76 V HA 1.059 5.174 4.120 -0.007 0.000 0.311 76 V C -0.846 175.219 176.094 -0.048 0.000 1.138 76 V CA -1.477 60.959 62.300 0.227 0.000 1.007 76 V CB 1.797 33.707 31.823 0.146 0.000 1.045 76 V HN 0.942 nan 8.190 nan 0.000 0.432 77 A N 1.303 123.938 122.820 -0.309 0.000 2.422 77 A HA 0.958 5.274 4.320 -0.007 0.000 0.302 77 A C -0.442 177.008 177.584 -0.224 0.000 1.041 77 A CA -0.098 51.638 52.037 -0.502 0.000 0.708 77 A CB 1.951 20.273 19.000 -1.130 0.000 1.257 77 A HN 1.766 nan 8.150 nan 0.000 0.414 78 T N 0.059 114.432 114.554 -0.302 0.000 2.830 78 T HA 0.416 4.762 4.350 -0.007 0.000 0.322 78 T C -0.430 173.816 174.700 -0.757 0.000 1.501 78 T CA -0.264 61.562 62.100 -0.457 0.000 1.036 78 T CB 1.450 70.237 68.868 -0.135 0.000 1.379 78 T HN 0.593 nan 8.240 nan 0.000 0.493 79 E N 0.822 120.244 120.200 -1.297 0.000 2.481 79 E HA 0.297 4.642 4.350 -0.007 0.000 0.198 79 E C -0.210 176.142 176.600 -0.413 0.000 1.027 79 E CA 0.056 55.930 56.400 -0.876 0.000 0.900 79 E CB 0.980 29.998 29.700 -1.138 0.000 0.993 79 E HN 0.297 nan 8.360 nan 0.000 0.482 80 V N 1.933 121.677 119.914 -0.283 0.000 2.823 80 V HA 0.185 4.301 4.120 -0.007 0.000 0.312 80 V C -0.320 175.748 176.094 -0.044 0.000 1.072 80 V CA -1.293 60.955 62.300 -0.086 0.000 0.937 80 V CB 2.015 33.857 31.823 0.033 0.000 1.013 80 V HN 0.095 nan 8.190 nan 0.000 0.430 81 N N 2.130 120.823 118.700 -0.013 0.000 2.468 81 N HA 0.349 5.085 4.740 -0.007 0.000 0.265 81 N C -0.136 175.406 175.510 0.054 0.000 1.199 81 N CA 0.347 53.410 53.050 0.021 0.000 0.928 81 N CB 1.244 39.749 38.487 0.030 0.000 1.059 81 N HN 0.841 nan 8.380 nan 0.000 0.467 82 T N -0.674 113.920 114.554 0.067 0.000 2.816 82 T HA 0.641 4.986 4.350 -0.007 0.000 0.299 82 T C -1.248 173.465 174.700 0.022 0.000 1.230 82 T CA -0.655 61.486 62.100 0.068 0.000 1.007 82 T CB 0.769 69.692 68.868 0.093 0.000 1.289 82 T HN 0.493 nan 8.240 nan 0.000 0.508 83 S N 1.218 116.882 115.700 -0.060 0.000 2.569 83 S HA 0.831 5.297 4.470 -0.007 0.000 0.280 83 S C -1.298 173.151 174.600 -0.251 0.000 1.111 83 S CA -0.830 57.204 58.200 -0.276 0.000 0.887 83 S CB 1.251 64.090 63.200 -0.602 0.000 1.095 83 S HN 0.686 nan 8.310 nan 0.000 0.476 84 I N 1.664 122.021 120.570 -0.354 0.000 2.468 84 I HA 0.302 4.467 4.170 -0.007 0.000 0.285 84 I C -0.224 175.622 176.117 -0.452 0.000 1.039 84 I CA -0.547 60.479 61.300 -0.457 0.000 1.074 84 I CB 1.941 39.649 38.000 -0.487 0.000 1.228 84 I HN 0.631 nan 8.210 nan 0.000 0.436 85 Q N 5.520 125.071 119.800 -0.415 0.000 2.352 85 Q HA 0.459 4.795 4.340 -0.007 0.000 0.260 85 Q C -0.917 174.836 176.000 -0.412 0.000 0.976 85 Q CA -0.241 55.354 55.803 -0.347 0.000 0.881 85 Q CB 1.822 30.414 28.738 -0.244 0.000 1.235 85 Q HN 0.476 nan 8.270 nan 0.000 0.419 86 I N 2.902 123.234 120.570 -0.397 0.000 2.355 86 I HA 0.315 4.480 4.170 -0.007 0.000 0.288 86 I C -0.186 175.778 176.117 -0.255 0.000 0.999 86 I CA -0.230 60.810 61.300 -0.433 0.000 1.163 86 I CB 0.932 38.540 38.000 -0.655 0.000 1.316 86 I HN 0.299 nan 8.210 nan 0.000 0.454 87 R N 3.387 123.776 120.500 -0.185 0.000 2.711 87 R HA 0.606 4.941 4.340 -0.007 0.000 0.284 87 R C -0.557 175.695 176.300 -0.081 0.000 0.968 87 R CA -0.886 55.141 56.100 -0.123 0.000 0.924 87 R CB 2.300 32.545 30.300 -0.092 0.000 1.162 87 R HN 0.565 nan 8.270 nan 0.000 0.465 88 S N 0.741 116.379 115.700 -0.103 0.000 2.554 88 S HA 0.176 4.642 4.470 -0.007 0.000 0.278 88 S C 0.210 174.800 174.600 -0.017 0.000 1.242 88 S CA -0.119 58.026 58.200 -0.091 0.000 1.051 88 S CB 0.441 63.486 63.200 -0.258 0.000 0.986 88 S HN 0.722 nan 8.310 nan 0.000 0.502 89 D N 0.663 121.104 120.400 0.068 0.000 2.884 89 D HA -0.177 4.459 4.640 -0.007 0.000 0.186 89 D C 0.223 176.562 176.300 0.064 0.000 1.520 89 D CA 2.087 56.144 54.000 0.095 0.000 1.997 89 D CB -1.604 39.251 40.800 0.092 0.000 1.362 89 D HN 0.879 nan 8.370 nan 0.000 0.474 90 S N -1.689 114.032 115.700 0.036 0.000 2.636 90 S HA 0.514 4.979 4.470 -0.007 0.000 0.266 90 S C -2.863 171.742 174.600 0.008 0.000 1.147 90 S CA -0.738 57.478 58.200 0.027 0.000 0.815 90 S CB 2.346 65.559 63.200 0.022 0.000 1.119 90 S HN -0.213 nan 8.310 nan 0.000 0.470 91 P HA 0.003 nan 4.420 nan 0.000 0.221 91 P C 1.099 178.388 177.300 -0.019 0.000 1.145 91 P CA 1.814 64.909 63.100 -0.008 0.000 0.795 91 P CB -0.242 31.458 31.700 0.001 0.000 0.775 92 T N -5.176 109.371 114.554 -0.013 0.000 3.134 92 T HA 0.384 4.730 4.350 -0.007 0.000 0.260 92 T C 1.045 175.732 174.700 -0.023 0.000 1.027 92 T CA -0.269 61.820 62.100 -0.018 0.000 0.913 92 T CB -0.381 68.481 68.868 -0.011 0.000 1.046 92 T HN -0.026 nan 8.240 nan 0.000 0.553 93 G N 1.269 110.054 108.800 -0.024 0.000 2.570 93 G HA2 0.393 4.349 3.960 -0.007 0.000 0.276 93 G HA3 0.393 4.349 3.960 -0.007 0.000 0.276 93 G C -0.185 174.681 174.900 -0.057 0.000 1.346 93 G CA -0.618 44.462 45.100 -0.034 0.000 1.034 93 G HN 0.301 nan 8.290 nan 0.000 0.512 94 T N 0.542 115.050 114.554 -0.077 0.000 2.867 94 T HA 0.083 4.429 4.350 -0.007 0.000 0.297 94 T C 0.399 175.036 174.700 -0.105 0.000 0.989 94 T CA -0.058 61.986 62.100 -0.093 0.000 1.159 94 T CB 0.695 69.487 68.868 -0.126 0.000 0.928 94 T HN 0.365 nan 8.240 nan 0.000 0.538 95 L N 5.914 127.082 121.223 -0.091 0.000 2.485 95 L HA 0.178 4.514 4.340 -0.007 0.000 0.279 95 L C 0.932 177.737 176.870 -0.108 0.000 1.124 95 L CA 0.311 55.091 54.840 -0.101 0.000 0.888 95 L CB -0.373 41.637 42.059 -0.081 0.000 1.217 95 L HN 0.693 nan 8.230 nan 0.000 0.464 96 L N 4.789 125.932 121.223 -0.134 0.000 2.131 96 L HA 0.293 4.628 4.340 -0.007 0.000 0.206 96 L C 1.214 178.028 176.870 -0.093 0.000 1.087 96 L CA 0.675 55.439 54.840 -0.126 0.000 0.767 96 L CB -0.687 41.283 42.059 -0.147 0.000 0.917 96 L HN 0.841 nan 8.230 nan 0.000 0.441 97 G N -1.514 107.215 108.800 -0.118 0.000 2.322 97 G HA2 0.380 4.335 3.960 -0.007 0.000 0.295 97 G HA3 0.380 4.335 3.960 -0.007 0.000 0.295 97 G C -1.454 173.354 174.900 -0.153 0.000 1.369 97 G CA -0.545 44.499 45.100 -0.092 0.000 0.821 97 G HN -0.235 nan 8.290 nan 0.000 0.536 98 T N 0.387 114.870 114.554 -0.118 0.000 2.879 98 T HA 0.525 4.871 4.350 -0.007 0.000 0.290 98 T C -1.039 173.548 174.700 -0.189 0.000 0.993 98 T CA -0.372 61.593 62.100 -0.227 0.000 0.975 98 T CB 1.764 70.481 68.868 -0.252 0.000 0.981 98 T HN 0.640 nan 8.240 nan 0.000 0.439 99 L N 4.115 125.192 121.223 -0.243 0.000 2.264 99 L HA 0.516 4.852 4.340 -0.007 0.000 0.289 99 L C -1.380 175.349 176.870 -0.235 0.000 1.044 99 L CA -0.449 54.336 54.840 -0.093 0.000 0.807 99 L CB 0.059 42.139 42.059 0.034 0.000 1.192 99 L HN 0.597 nan 8.230 nan 0.000 0.425 100 Y N 4.272 124.577 120.300 0.008 0.000 2.341 100 Y HA 0.497 5.043 4.550 -0.007 0.000 0.340 100 Y C -0.079 175.828 175.900 0.012 0.000 0.997 100 Y CA -0.431 57.671 58.100 0.005 0.000 1.149 100 Y CB 1.454 39.913 38.460 -0.002 0.000 1.171 100 Y HN 0.256 nan 8.280 nan 0.000 0.494 101 V N 4.293 124.272 119.914 0.109 0.000 2.350 101 V HA 0.322 4.438 4.120 -0.007 0.000 0.285 101 V C -0.257 175.870 176.094 0.054 0.000 1.014 101 V CA -0.922 61.419 62.300 0.069 0.000 0.831 101 V CB 0.968 32.821 31.823 0.050 0.000 1.000 101 V HN 0.866 nan 8.190 nan 0.000 0.433 102 S N 3.039 118.760 115.700 0.035 0.000 2.669 102 S HA 0.461 4.927 4.470 -0.007 0.000 0.270 102 S C 0.460 175.030 174.600 -0.049 0.000 1.225 102 S CA -0.497 57.703 58.200 -0.000 0.000 0.991 102 S CB 1.358 64.557 63.200 -0.002 0.000 0.987 102 S HN 0.731 nan 8.310 nan 0.000 0.552 103 S N 0.606 116.257 115.700 -0.082 0.000 2.593 103 S HA 0.072 4.537 4.470 -0.007 0.000 0.300 103 S C 1.345 175.863 174.600 -0.138 0.000 1.267 103 S CA 0.183 58.294 58.200 -0.148 0.000 1.065 103 S CB -0.282 62.823 63.200 -0.158 0.000 0.807 103 S HN 0.948 nan 8.310 nan 0.000 0.499 104 T N 1.976 116.421 114.554 -0.183 0.000 3.107 104 T HA 0.423 4.769 4.350 -0.007 0.000 0.249 104 T C 1.426 176.030 174.700 -0.160 0.000 1.096 104 T CA 0.562 62.571 62.100 -0.151 0.000 1.012 104 T CB -0.017 68.752 68.868 -0.165 0.000 0.977 104 T HN 1.473 nan 8.240 nan 0.000 0.527 105 G N 0.719 109.396 108.800 -0.204 0.000 2.259 105 G HA2 -0.080 3.875 3.960 -0.007 0.000 0.217 105 G HA3 -0.080 3.875 3.960 -0.007 0.000 0.217 105 G C 0.207 174.971 174.900 -0.227 0.000 1.001 105 G CA 0.224 45.217 45.100 -0.179 0.000 0.627 105 G HN 1.652 nan 8.290 nan 0.000 0.501 106 S N -1.995 113.523 115.700 -0.303 0.000 2.615 106 S HA 0.461 4.927 4.470 -0.007 0.000 0.268 106 S C 0.039 174.397 174.600 -0.404 0.000 1.146 106 S CA 0.263 58.257 58.200 -0.343 0.000 0.818 106 S CB -0.185 62.930 63.200 -0.143 0.000 1.111 106 S HN 0.605 nan 8.310 nan 0.000 0.465 107 W N 1.431 122.655 121.300 -0.126 0.000 2.611 107 W HA 0.194 4.850 4.660 -0.008 0.000 0.251 107 W C 1.312 177.706 176.519 -0.208 0.000 1.265 107 W CA 0.552 57.793 57.345 -0.173 0.000 1.295 107 W CB -0.251 29.132 29.460 -0.129 0.000 1.129 107 W HN 0.730 nan 8.180 nan 0.000 0.630 108 N N -1.597 117.124 118.700 0.035 0.000 2.177 108 N HA 0.052 4.787 4.740 -0.007 0.000 0.218 108 N C -0.422 175.123 175.510 0.057 0.000 1.182 108 N CA 0.077 53.186 53.050 0.098 0.000 0.882 108 N CB 0.683 39.271 38.487 0.168 0.000 1.052 108 N HN -0.249 nan 8.380 nan 0.000 0.519 109 T N 1.020 115.503 114.554 -0.119 0.000 2.910 109 T HA 0.229 4.575 4.350 -0.007 0.000 0.323 109 T C -0.692 173.912 174.700 -0.160 0.000 1.091 109 T CA -0.293 61.771 62.100 -0.061 0.000 0.960 109 T CB -0.128 68.692 68.868 -0.081 0.000 1.024 109 T HN 0.039 nan 8.240 nan 0.000 0.509 110 Y N 2.725 123.033 120.300 0.013 0.000 2.304 110 Y HA 0.347 4.895 4.550 -0.003 0.000 0.327 110 Y C 1.059 176.962 175.900 0.005 0.000 1.209 110 Y CA -0.457 57.654 58.100 0.017 0.000 1.299 110 Y CB 0.775 39.251 38.460 0.027 0.000 1.249 110 Y HN 0.517 nan 8.280 nan 0.000 0.519 111 N N 0.101 118.879 118.700 0.129 0.000 2.287 111 N HA 0.257 4.993 4.740 -0.007 0.000 0.289 111 N C -1.671 173.881 175.510 0.071 0.000 1.066 111 N CA -0.539 52.551 53.050 0.068 0.000 0.841 111 N CB 1.235 39.733 38.487 0.018 0.000 1.599 111 N HN 0.551 nan 8.380 nan 0.000 0.476 112 T N 1.904 116.485 114.554 0.044 0.000 2.814 112 T HA 0.269 4.615 4.350 -0.007 0.000 0.297 112 T C -0.105 174.597 174.700 0.004 0.000 0.956 112 T CA -0.149 61.960 62.100 0.014 0.000 1.123 112 T CB 0.705 69.571 68.868 -0.003 0.000 0.902 112 T HN 0.193 nan 8.240 nan 0.000 0.528 113 V N 3.286 123.195 119.914 -0.008 0.000 2.656 113 V HA 0.754 4.870 4.120 -0.007 0.000 0.307 113 V C -0.055 176.027 176.094 -0.020 0.000 1.051 113 V CA -0.965 61.338 62.300 0.004 0.000 0.893 113 V CB 2.172 34.013 31.823 0.031 0.000 0.999 113 V HN 1.016 nan 8.190 nan 0.000 0.426 114 S N 2.104 117.808 115.700 0.008 0.000 2.568 114 S HA 0.893 5.358 4.470 -0.007 0.000 0.293 114 S C -0.693 173.950 174.600 0.072 0.000 1.089 114 S CA -0.571 57.636 58.200 0.012 0.000 0.945 114 S CB 2.354 65.556 63.200 0.004 0.000 1.077 114 S HN 0.877 nan 8.310 nan 0.000 0.485 115 T N 1.176 115.798 114.554 0.113 0.000 2.864 115 T HA 0.475 4.820 4.350 -0.007 0.000 0.299 115 T C -1.395 173.379 174.700 0.124 0.000 1.166 115 T CA -0.894 61.279 62.100 0.120 0.000 1.007 115 T CB 1.091 70.039 68.868 0.132 0.000 1.219 115 T HN 0.913 nan 8.240 nan 0.000 0.506 116 N N 3.052 121.811 118.700 0.098 0.000 2.525 116 N HA 0.403 5.139 4.740 -0.007 0.000 0.271 116 N C -0.153 175.408 175.510 0.086 0.000 1.194 116 N CA -0.373 52.732 53.050 0.092 0.000 0.964 116 N CB 1.048 39.574 38.487 0.065 0.000 1.126 116 N HN 0.830 nan 8.380 nan 0.000 0.452 117 I N -3.061 117.564 120.570 0.092 0.000 3.042 117 I HA 0.460 4.625 4.170 -0.007 0.000 0.310 117 I C -0.001 176.132 176.117 0.027 0.000 1.117 117 I CA -1.171 60.161 61.300 0.053 0.000 1.003 117 I CB 2.108 40.158 38.000 0.083 0.000 1.228 117 I HN 0.564 nan 8.210 nan 0.000 0.443 118 S N 2.134 117.824 115.700 -0.016 0.000 2.568 118 S HA 0.124 4.590 4.470 -0.007 0.000 0.282 118 S C -0.018 174.553 174.600 -0.048 0.000 1.338 118 S CA -0.584 57.596 58.200 -0.033 0.000 1.045 118 S CB 0.678 63.842 63.200 -0.060 0.000 0.873 118 S HN 0.793 nan 8.310 nan 0.000 0.516 119 K N 1.660 122.041 120.400 -0.032 0.000 2.447 119 K HA 0.266 4.581 4.320 -0.007 0.000 0.281 119 K C -0.567 175.971 176.600 -0.105 0.000 1.031 119 K CA -0.153 56.115 56.287 -0.031 0.000 1.019 119 K CB 0.111 32.610 32.500 -0.001 0.000 0.918 119 K HN 0.742 nan 8.250 nan 0.000 0.476 120 I N 3.627 124.093 120.570 -0.173 0.000 2.545 120 I HA 0.340 4.505 4.170 -0.007 0.000 0.292 120 I C -0.702 175.319 176.117 -0.160 0.000 1.040 120 I CA -0.245 60.863 61.300 -0.320 0.000 1.068 120 I CB 2.051 39.615 38.000 -0.726 0.000 1.251 120 I HN 0.859 nan 8.210 nan 0.000 0.424 121 T N 2.645 117.186 114.554 -0.022 0.000 2.907 121 T HA 0.892 5.238 4.350 -0.007 0.000 0.290 121 T C 0.281 175.152 174.700 0.285 0.000 1.066 121 T CA -0.016 62.178 62.100 0.157 0.000 1.012 121 T CB 1.445 70.385 68.868 0.119 0.000 1.184 121 T HN 1.537 nan 8.240 nan 0.000 0.522 122 G N 0.009 108.963 108.800 0.257 0.000 2.645 122 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.239 122 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.239 122 G C -0.672 174.335 174.900 0.177 0.000 1.331 122 G CA -0.366 44.832 45.100 0.163 0.000 0.890 122 G HN 1.524 nan 8.290 nan 0.000 0.572 123 V N 2.639 122.490 119.914 -0.105 0.000 2.370 123 V HA 0.669 4.785 4.120 -0.007 0.000 0.279 123 V C 0.031 175.870 176.094 -0.426 0.000 1.029 123 V CA -0.358 61.864 62.300 -0.129 0.000 0.870 123 V CB 1.250 33.005 31.823 -0.113 0.000 0.984 123 V HN 0.810 nan 8.190 nan 0.000 0.451 124 H N 1.626 120.803 119.070 0.179 0.000 2.974 124 H HA 0.352 4.903 4.556 -0.008 0.000 0.366 124 H C -1.184 174.246 175.328 0.169 0.000 1.155 124 H CA -0.934 55.207 56.048 0.156 0.000 1.186 124 H CB 2.278 32.122 29.762 0.136 0.000 1.799 124 H HN 0.556 nan 8.280 nan 0.000 0.541 125 D N 1.535 122.077 120.400 0.237 0.000 2.400 125 D HA 0.117 4.753 4.640 -0.007 0.000 0.238 125 D C 0.355 176.807 176.300 0.252 0.000 1.157 125 D CA 0.241 54.370 54.000 0.215 0.000 0.889 125 D CB 0.907 41.800 40.800 0.155 0.000 1.199 125 D HN 0.222 nan 8.370 nan 0.000 0.436 126 I N 1.576 122.319 120.570 0.289 0.000 2.465 126 I HA 0.252 4.418 4.170 -0.007 0.000 0.291 126 I C -0.459 175.812 176.117 0.256 0.000 1.014 126 I CA -0.765 60.698 61.300 0.272 0.000 1.093 126 I CB 1.683 39.913 38.000 0.384 0.000 1.267 126 I HN 0.008 nan 8.210 nan 0.000 0.431 127 V N 6.805 126.792 119.914 0.122 0.000 2.409 127 V HA 0.448 4.564 4.120 -0.007 0.000 0.291 127 V C 0.049 176.122 176.094 -0.035 0.000 1.020 127 V CA -0.679 61.670 62.300 0.082 0.000 0.848 127 V CB 1.997 33.842 31.823 0.036 0.000 0.990 127 V HN 0.416 nan 8.190 nan 0.000 0.430 128 L N 5.217 126.427 121.223 -0.022 0.000 2.276 128 L HA 0.613 4.948 4.340 -0.007 0.000 0.286 128 L C -0.539 176.146 176.870 -0.307 0.000 1.061 128 L CA -0.637 54.034 54.840 -0.283 0.000 0.807 128 L CB 1.594 43.457 42.059 -0.327 0.000 1.177 128 L HN 0.373 nan 8.230 nan 0.000 0.429 129 V N 3.583 123.234 119.914 -0.437 0.000 2.378 129 V HA 0.397 4.513 4.120 -0.007 0.000 0.288 129 V C -0.355 175.503 176.094 -0.392 0.000 1.016 129 V CA -0.441 61.703 62.300 -0.261 0.000 0.840 129 V CB 1.251 32.984 31.823 -0.150 0.000 0.994 129 V HN 0.374 nan 8.190 nan 0.000 0.431 130 F N 2.407 122.328 119.950 -0.048 0.000 2.404 130 F HA 0.375 4.898 4.527 -0.008 0.000 0.339 130 F C 1.426 177.206 175.800 -0.033 0.000 1.105 130 F CA -0.322 57.654 58.000 -0.039 0.000 1.087 130 F CB 2.143 41.132 39.000 -0.018 0.000 1.143 130 F HN 0.548 nan 8.300 nan 0.000 0.491 131 S N 0.474 116.244 115.700 0.117 0.000 2.556 131 S HA 0.609 5.075 4.470 -0.007 0.000 0.216 131 S C 0.465 175.122 174.600 0.095 0.000 0.970 131 S CA 0.172 58.415 58.200 0.072 0.000 0.912 131 S CB -0.225 62.988 63.200 0.022 0.000 0.790 131 S HN 1.025 nan 8.310 nan 0.000 0.504 132 G N 1.257 110.141 108.800 0.140 0.000 2.322 132 G HA2 0.433 4.389 3.960 -0.007 0.000 0.295 132 G HA3 0.433 4.389 3.960 -0.007 0.000 0.295 132 G C -3.580 171.396 174.900 0.126 0.000 1.369 132 G CA -0.945 44.223 45.100 0.114 0.000 0.821 132 G HN 0.027 nan 8.290 nan 0.000 0.536 133 P HA 0.444 nan 4.420 nan 0.000 0.268 133 P C -0.541 176.897 177.300 0.231 0.000 1.204 133 P CA 0.011 63.168 63.100 0.095 0.000 0.768 133 P CB 1.777 33.536 31.700 0.099 0.000 0.842 134 V N 3.145 123.154 119.914 0.158 0.000 3.098 134 V HA 0.342 4.458 4.120 -0.007 0.000 0.294 134 V C -1.659 174.506 176.094 0.120 0.000 1.351 134 V CA -0.811 61.620 62.300 0.219 0.000 0.999 134 V CB 2.417 34.381 31.823 0.236 0.000 1.104 134 V HN 0.385 nan 8.190 nan 0.000 0.438 135 N N 3.235 122.034 118.700 0.164 0.000 2.421 135 N HA 0.697 5.432 4.740 -0.007 0.000 0.285 135 N C -0.953 174.732 175.510 0.292 0.000 1.027 135 N CA -0.198 52.955 53.050 0.172 0.000 0.918 135 N CB 1.963 40.563 38.487 0.187 0.000 1.152 135 N HN 0.544 nan 8.380 nan 0.000 0.485 136 V N 1.556 121.659 119.914 0.314 0.000 2.444 136 V HA 0.184 4.299 4.120 -0.007 0.000 0.294 136 V C 0.869 177.150 176.094 0.311 0.000 1.022 136 V CA -0.718 61.798 62.300 0.361 0.000 0.850 136 V CB 1.940 33.998 31.823 0.391 0.000 0.992 136 V HN 0.592 nan 8.190 nan 0.000 0.426 137 D N 3.659 124.204 120.400 0.242 0.000 2.202 137 D HA 0.043 4.679 4.640 -0.007 0.000 0.214 137 D C 0.506 176.835 176.300 0.047 0.000 0.967 137 D CA 1.352 55.375 54.000 0.038 0.000 0.871 137 D CB 0.625 41.293 40.800 -0.220 0.000 1.020 137 D HN 0.853 nan 8.370 nan 0.000 0.474 138 N N -2.149 116.584 118.700 0.056 0.000 3.020 138 N HA 0.365 5.100 4.740 -0.007 0.000 0.248 138 N C -1.306 174.211 175.510 0.011 0.000 1.480 138 N CA -0.727 52.284 53.050 -0.064 0.000 0.874 138 N CB 1.513 39.919 38.487 -0.136 0.000 1.433 138 N HN 0.081 nan 8.380 nan 0.000 0.530 139 F N -1.686 118.161 119.950 -0.171 0.000 2.741 139 F HA 0.838 5.363 4.527 -0.003 0.000 0.313 139 F C -1.623 173.985 175.800 -0.321 0.000 1.153 139 F CA -0.961 56.823 58.000 -0.361 0.000 0.931 139 F CB 1.441 40.145 39.000 -0.494 0.000 1.335 139 F HN 0.576 nan 8.300 nan 0.000 0.460 140 I N 0.532 120.966 120.570 -0.227 0.000 2.947 140 I HA 0.557 4.723 4.170 -0.007 0.000 0.301 140 I C -1.957 174.024 176.117 -0.226 0.000 1.453 140 I CA -0.725 60.503 61.300 -0.119 0.000 0.984 140 I CB 2.266 40.229 38.000 -0.063 0.000 1.333 140 I HN 0.660 nan 8.210 nan 0.000 0.475 141 F N 2.725 122.746 119.950 0.118 0.000 2.483 141 F HA 0.594 5.116 4.527 -0.009 0.000 0.329 141 F C 0.320 176.330 175.800 0.350 0.000 1.064 141 F CA -0.425 57.717 58.000 0.237 0.000 0.986 141 F CB 2.087 41.231 39.000 0.240 0.000 1.218 141 F HN 0.389 nan 8.300 nan 0.000 0.484 142 S N 1.123 117.149 115.700 0.545 0.000 2.472 142 S HA 0.619 5.085 4.470 -0.007 0.000 0.303 142 S C -0.598 174.279 174.600 0.461 0.000 1.099 142 S CA -1.206 57.252 58.200 0.431 0.000 1.077 142 S CB 1.541 64.876 63.200 0.225 0.000 1.031 142 S HN 0.737 nan 8.310 nan 0.000 0.487 143 R N 1.440 122.070 120.500 0.216 0.000 2.594 143 R HA 0.399 4.735 4.340 -0.007 0.000 0.272 143 R C 0.024 176.372 176.300 0.079 0.000 1.074 143 R CA -0.335 55.775 56.100 0.016 0.000 1.105 143 R CB 0.021 30.076 30.300 -0.408 0.000 1.008 143 R HN 0.722 nan 8.270 nan 0.000 0.472 144 S N 1.785 117.538 115.700 0.089 0.000 2.584 144 S HA 0.062 4.528 4.470 -0.007 0.000 0.270 144 S C 0.274 174.884 174.600 0.016 0.000 1.346 144 S CA -0.802 57.435 58.200 0.063 0.000 1.018 144 S CB 1.274 64.516 63.200 0.069 0.000 0.899 144 S HN 0.657 nan 8.310 nan 0.000 0.542 145 S N 0.000 115.711 115.700 0.018 0.000 2.498 145 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 145 S CA 0.000 58.203 58.200 0.005 0.000 1.107 145 S CB 0.000 63.206 63.200 0.010 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517