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 3fzb_1_J DATA FIRST_RESID 3 DATA SEQUENCE HMKHTELRAA VLDALEKXXX GATFFDGRPA VFDXADFPAV AVYLTGAEYT DATA SEQUENCE GEEXXSDTWQ AELHIEVFLP AQVPDSELDA WMESRIYPVM SDIPALSDLI DATA SEQUENCE TSMVASGYDY RRDDDXGLWS SADLTYVITY EM 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.299 175.328 -0.048 0.000 0.993 3 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 3 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 4 M N 1.612 121.174 119.600 -0.065 0.000 2.240 4 M HA 0.147 4.626 4.480 -0.002 0.000 0.317 4 M C 1.645 177.879 176.300 -0.109 0.000 1.087 4 M CA 0.303 55.536 55.300 -0.112 0.000 1.176 4 M CB 0.749 33.258 32.600 -0.152 0.000 1.439 4 M HN 0.860 nan 8.290 nan 0.000 0.452 5 K N 1.690 121.994 120.400 -0.160 0.000 2.032 5 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 5 K C 1.598 178.139 176.600 -0.098 0.000 1.048 5 K CA 2.371 58.577 56.287 -0.136 0.000 0.927 5 K CB -0.394 32.012 32.500 -0.155 0.000 0.712 5 K HN 0.806 nan 8.250 nan 0.000 0.441 6 H N -1.331 117.615 119.070 -0.208 0.000 2.321 6 H HA -0.145 4.410 4.556 -0.002 0.000 0.295 6 H C 1.803 177.063 175.328 -0.114 0.000 1.102 6 H CA 1.518 57.457 56.048 -0.182 0.000 1.266 6 H CB -0.066 29.617 29.762 -0.130 0.000 1.363 6 H HN 0.253 nan 8.280 nan 0.000 0.492 7 T N 0.558 115.139 114.554 0.046 0.000 2.720 7 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 7 T C 1.749 176.443 174.700 -0.010 0.000 1.037 7 T CA 1.540 63.647 62.100 0.012 0.000 1.144 7 T CB -0.149 68.716 68.868 -0.005 0.000 0.864 7 T HN 0.496 nan 8.240 nan 0.000 0.444 8 E N 0.551 120.734 120.200 -0.028 0.000 2.107 8 E HA 0.040 4.389 4.350 -0.002 0.000 0.191 8 E C 2.244 178.817 176.600 -0.046 0.000 0.982 8 E CA 0.465 56.843 56.400 -0.035 0.000 0.809 8 E CB -0.200 29.477 29.700 -0.040 0.000 0.756 8 E HN 0.382 nan 8.360 nan 0.000 0.459 9 L N 0.855 122.036 121.223 -0.069 0.000 1.943 9 L HA -0.245 4.094 4.340 -0.002 0.000 0.215 9 L C 2.680 179.515 176.870 -0.059 0.000 1.074 9 L CA 1.547 56.330 54.840 -0.095 0.000 0.759 9 L CB -0.436 41.518 42.059 -0.176 0.000 0.888 9 L HN 0.100 nan 8.230 nan 0.000 0.433 10 R N -0.281 120.196 120.500 -0.039 0.000 2.097 10 R HA -0.237 4.102 4.340 -0.002 0.000 0.236 10 R C 2.323 178.627 176.300 0.007 0.000 1.135 10 R CA 1.567 57.666 56.100 -0.002 0.000 0.934 10 R CB -0.869 29.449 30.300 0.029 0.000 0.846 10 R HN 0.442 nan 8.270 nan 0.000 0.431 11 A N 1.527 124.347 122.820 0.000 0.000 1.894 11 A HA -0.330 3.989 4.320 -0.002 0.000 0.220 11 A C 2.461 180.036 177.584 -0.015 0.000 1.237 11 A CA 2.577 54.610 52.037 -0.007 0.000 0.660 11 A CB -1.184 17.806 19.000 -0.016 0.000 0.835 11 A HN 0.522 nan 8.150 nan 0.000 0.461 12 A N -1.098 121.709 122.820 -0.023 0.000 1.903 12 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 12 A C 2.257 179.828 177.584 -0.021 0.000 1.191 12 A CA 2.412 54.433 52.037 -0.027 0.000 0.638 12 A CB -1.152 17.827 19.000 -0.034 0.000 0.823 12 A HN 0.690 nan 8.150 nan 0.000 0.451 13 V N -0.229 119.677 119.914 -0.013 0.000 2.515 13 V HA -0.201 3.918 4.120 -0.002 0.000 0.250 13 V C 2.502 178.618 176.094 0.037 0.000 1.058 13 V CA 1.625 63.929 62.300 0.006 0.000 1.064 13 V CB -0.763 31.065 31.823 0.009 0.000 0.675 13 V HN 0.538 nan 8.190 nan 0.000 0.461 14 L N -0.245 121.000 121.223 0.037 0.000 1.976 14 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 14 L C 2.516 179.341 176.870 -0.075 0.000 1.071 14 L CA 1.770 56.631 54.840 0.035 0.000 0.746 14 L CB -0.735 41.345 42.059 0.036 0.000 0.890 14 L HN 0.356 nan 8.230 nan 0.000 0.432 15 D N 0.302 120.658 120.400 -0.073 0.000 2.182 15 D HA -0.266 4.373 4.640 -0.002 0.000 0.193 15 D C 2.107 178.350 176.300 -0.095 0.000 0.999 15 D CA 1.711 55.651 54.000 -0.101 0.000 0.850 15 D CB -0.465 40.296 40.800 -0.066 0.000 0.994 15 D HN 0.328 nan 8.370 nan 0.000 0.450 16 A N 1.294 124.085 122.820 -0.048 0.000 1.935 16 A HA -0.255 4.064 4.320 -0.002 0.000 0.224 16 A C 2.333 179.909 177.584 -0.012 0.000 1.324 16 A CA 1.901 53.923 52.037 -0.024 0.000 0.686 16 A CB -1.311 17.686 19.000 -0.006 0.000 0.837 16 A HN 0.363 nan 8.150 nan 0.000 0.481 17 L N -0.533 120.699 121.223 0.014 0.000 2.700 17 L HA -0.022 4.317 4.340 -0.002 0.000 0.240 17 L C 0.045 176.880 176.870 -0.058 0.000 1.162 17 L CA 0.298 55.196 54.840 0.096 0.000 0.874 17 L CB -0.487 41.768 42.059 0.326 0.000 1.001 17 L HN 0.447 nan 8.230 nan 0.000 0.447 18 E N 1.133 121.226 120.200 -0.179 0.000 2.186 18 E HA 0.482 4.831 4.350 -0.002 0.000 0.255 18 E C -0.507 176.021 176.600 -0.120 0.000 0.881 18 E CA -0.252 55.992 56.400 -0.260 0.000 0.752 18 E CB 1.762 31.203 29.700 -0.432 0.000 1.176 18 E HN 0.068 nan 8.360 nan 0.000 0.421 24 A N 1.220 124.272 122.820 0.386 0.000 3.502 24 A HA 1.000 5.319 4.320 -0.002 0.000 0.264 24 A C -0.356 177.375 177.584 0.245 0.000 1.099 24 A CA -0.495 51.711 52.037 0.281 0.000 0.690 24 A CB 1.120 20.257 19.000 0.228 0.000 1.449 24 A HN 1.124 nan 8.150 nan 0.000 0.700 25 T N 0.888 115.450 114.554 0.013 0.000 2.841 25 T HA 0.644 4.993 4.350 -0.002 0.000 0.285 25 T C -1.470 173.175 174.700 -0.091 0.000 0.991 25 T CA 0.077 62.222 62.100 0.076 0.000 0.966 25 T CB 0.445 69.352 68.868 0.065 0.000 0.962 25 T HN 0.308 nan 8.240 nan 0.000 0.438 26 F N 2.159 122.093 119.950 -0.026 0.000 2.458 26 F HA 0.764 5.289 4.527 -0.002 0.000 0.330 26 F C -0.403 175.309 175.800 -0.146 0.000 1.082 26 F CA -1.577 56.452 58.000 0.048 0.000 0.995 26 F CB 1.064 40.083 39.000 0.032 0.000 1.170 26 F HN 0.418 nan 8.300 nan 0.000 0.478 27 F N 0.403 120.411 119.950 0.097 0.000 2.539 27 F HA 0.245 4.771 4.527 -0.002 0.000 0.318 27 F C -0.351 175.482 175.800 0.056 0.000 1.135 27 F CA -1.399 56.614 58.000 0.022 0.000 0.915 27 F CB 1.607 40.553 39.000 -0.090 0.000 1.176 27 F HN 0.324 nan 8.300 nan 0.000 0.440 28 D N 2.448 122.951 120.400 0.172 0.000 2.453 28 D HA 0.518 5.157 4.640 -0.002 0.000 0.223 28 D C 0.245 176.614 176.300 0.115 0.000 1.183 28 D CA 0.747 54.827 54.000 0.133 0.000 0.933 28 D CB 0.013 40.855 40.800 0.069 0.000 1.038 28 D HN 0.899 nan 8.370 nan 0.000 0.513 29 G N 2.427 111.310 108.800 0.138 0.000 2.355 29 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.619 29 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.619 29 G C -1.166 173.622 174.900 -0.187 0.000 1.337 29 G CA -1.147 43.962 45.100 0.015 0.000 0.993 29 G HN 0.396 nan 8.290 nan 0.000 0.599 30 R N 1.003 121.191 120.500 -0.519 0.000 2.207 30 R HA 0.493 4.832 4.340 -0.002 0.000 0.334 30 R C -1.973 173.994 176.300 -0.554 0.000 1.013 30 R CA -1.238 54.418 56.100 -0.740 0.000 0.858 30 R CB 0.703 30.307 30.300 -1.160 0.000 1.094 30 R HN 0.404 nan 8.270 nan 0.000 0.457 31 P HA 0.197 nan 4.420 nan 0.000 0.273 31 P C -0.358 176.488 177.300 -0.757 0.000 1.250 31 P CA -0.229 62.338 63.100 -0.889 0.000 0.793 31 P CB 0.986 31.653 31.700 -1.720 0.000 1.011 32 A N 0.048 122.492 122.820 -0.626 0.000 1.993 32 A HA 0.509 4.828 4.320 -0.002 0.000 0.202 32 A C 0.779 178.147 177.584 -0.360 0.000 1.461 32 A CA 1.068 52.894 52.037 -0.352 0.000 0.824 32 A CB -0.764 18.113 19.000 -0.205 0.000 1.024 32 A HN 0.498 nan 8.150 nan 0.000 0.507 33 V N -0.416 119.227 119.914 -0.452 0.000 2.667 33 V HA 0.754 4.873 4.120 -0.002 0.000 0.308 33 V C -0.553 175.191 176.094 -0.583 0.000 1.048 33 V CA -0.989 61.128 62.300 -0.306 0.000 0.928 33 V CB 1.082 32.826 31.823 -0.132 0.000 1.004 33 V HN 0.272 nan 8.190 nan 0.000 0.444 34 F N 1.970 121.872 119.950 -0.082 0.000 2.712 34 F HA 0.807 5.334 4.527 -0.000 0.000 0.367 34 F C 0.133 175.950 175.800 0.028 0.000 1.132 34 F CA -0.325 57.574 58.000 -0.168 0.000 1.066 34 F CB 2.206 40.977 39.000 -0.382 0.000 1.416 34 F HN 0.711 nan 8.300 nan 0.000 0.515 38 D N 0.161 120.665 120.400 0.173 0.000 2.224 38 D HA 0.095 4.734 4.640 -0.002 0.000 0.205 38 D C 0.093 176.343 176.300 -0.084 0.000 0.965 38 D CA 0.659 54.686 54.000 0.044 0.000 0.852 38 D CB -0.187 40.661 40.800 0.080 0.000 0.947 38 D HN 0.335 nan 8.370 nan 0.000 0.494 39 F N 1.198 121.104 119.950 -0.074 0.000 2.553 39 F HA 0.147 4.673 4.527 -0.002 0.000 0.356 39 F C -1.594 174.187 175.800 -0.032 0.000 1.142 39 F CA -1.551 56.367 58.000 -0.137 0.000 1.322 39 F CB -0.550 38.368 39.000 -0.137 0.000 1.126 39 F HN -0.252 nan 8.300 nan 0.000 0.599 40 P HA 0.300 nan 4.420 nan 0.000 0.276 40 P C -1.073 176.070 177.300 -0.262 0.000 1.243 40 P CA -0.204 62.875 63.100 -0.036 0.000 0.768 40 P CB 0.879 32.574 31.700 -0.008 0.000 0.856 41 A N 3.327 125.848 122.820 -0.499 0.000 2.310 41 A HA 0.570 4.889 4.320 -0.002 0.000 0.299 41 A C -0.518 176.800 177.584 -0.443 0.000 1.147 41 A CA -0.401 51.292 52.037 -0.574 0.000 0.818 41 A CB 0.639 18.909 19.000 -1.218 0.000 1.096 41 A HN 0.385 nan 8.150 nan 0.000 0.495 42 V N 1.492 121.169 119.914 -0.395 0.000 2.525 42 V HA 0.652 4.771 4.120 -0.002 0.000 0.299 42 V C 0.182 176.243 176.094 -0.055 0.000 1.034 42 V CA -0.186 61.924 62.300 -0.317 0.000 0.863 42 V CB 1.456 32.896 31.823 -0.637 0.000 0.999 42 V HN 1.259 nan 8.190 nan 0.000 0.423 43 A N 4.756 127.655 122.820 0.132 0.000 2.350 43 A HA 0.928 5.247 4.320 -0.002 0.000 0.324 43 A C -0.979 176.813 177.584 0.347 0.000 1.118 43 A CA -0.582 51.612 52.037 0.262 0.000 0.783 43 A CB 1.777 20.924 19.000 0.245 0.000 1.236 43 A HN 0.678 nan 8.150 nan 0.000 0.457 44 V N 3.190 123.320 119.914 0.360 0.000 2.487 44 V HA 0.729 4.848 4.120 -0.002 0.000 0.298 44 V C -0.775 175.531 176.094 0.354 0.000 1.028 44 V CA -0.260 62.199 62.300 0.264 0.000 0.860 44 V CB 0.557 32.496 31.823 0.193 0.000 0.991 44 V HN 1.073 nan 8.190 nan 0.000 0.427 45 Y N 3.187 123.538 120.300 0.085 0.000 2.814 45 Y HA 0.802 5.352 4.550 -0.001 0.000 0.348 45 Y C -1.914 174.035 175.900 0.083 0.000 1.245 45 Y CA -1.635 56.489 58.100 0.041 0.000 1.086 45 Y CB 1.189 39.648 38.460 -0.001 0.000 1.373 45 Y HN 0.384 nan 8.280 nan 0.000 0.451 46 L N 1.758 123.047 121.223 0.110 0.000 2.341 46 L HA 0.932 5.271 4.340 -0.002 0.000 0.267 46 L C -0.603 176.383 176.870 0.194 0.000 1.009 46 L CA -0.881 53.988 54.840 0.049 0.000 0.819 46 L CB 2.589 44.569 42.059 -0.130 0.000 1.323 46 L HN 0.959 nan 8.230 nan 0.000 0.425 47 T N -3.109 111.581 114.554 0.228 0.000 2.883 47 T HA 0.585 4.934 4.350 -0.002 0.000 0.301 47 T C 0.419 175.229 174.700 0.182 0.000 1.158 47 T CA -0.215 62.021 62.100 0.227 0.000 1.007 47 T CB 1.727 70.774 68.868 0.298 0.000 1.186 47 T HN 1.055 nan 8.240 nan 0.000 0.499 48 G N 0.484 109.383 108.800 0.166 0.000 2.323 48 G HA2 0.147 4.106 3.960 -0.002 0.000 0.292 48 G HA3 0.147 4.106 3.960 -0.002 0.000 0.292 48 G C 0.326 175.343 174.900 0.195 0.000 1.040 48 G CA -0.052 45.144 45.100 0.159 0.000 0.942 48 G HN 1.558 nan 8.290 nan 0.000 0.506 49 A N 0.277 123.243 122.820 0.244 0.000 2.354 49 A HA 0.649 4.968 4.320 -0.002 0.000 0.281 49 A C 0.534 178.419 177.584 0.502 0.000 1.174 49 A CA 0.461 52.728 52.037 0.385 0.000 0.828 49 A CB 0.312 19.540 19.000 0.379 0.000 1.099 49 A HN 1.039 nan 8.150 nan 0.000 0.516 50 E N 2.145 122.618 120.200 0.454 0.000 2.340 50 E HA 0.433 4.782 4.350 -0.002 0.000 0.273 50 E C -1.243 175.240 176.600 -0.194 0.000 0.891 50 E CA -0.884 55.664 56.400 0.246 0.000 0.757 50 E CB 1.139 30.894 29.700 0.092 0.000 1.231 50 E HN 0.551 nan 8.360 nan 0.000 0.439 51 Y N 1.918 121.672 120.300 -0.909 0.000 2.511 51 Y HA 0.153 4.703 4.550 -0.001 0.000 0.332 51 Y C 0.752 176.260 175.900 -0.653 0.000 1.177 51 Y CA 0.892 58.136 58.100 -1.426 0.000 1.422 51 Y CB 1.215 38.983 38.460 -1.154 0.000 1.271 51 Y HN 0.728 nan 8.280 nan 0.000 0.550 52 T N 1.864 115.625 114.554 -1.322 0.000 3.145 52 T HA 0.622 4.971 4.350 -0.002 0.000 0.281 52 T C 0.427 174.550 174.700 -0.961 0.000 1.003 52 T CA 0.084 61.655 62.100 -0.882 0.000 0.901 52 T CB -0.514 68.060 68.868 -0.490 0.000 1.112 52 T HN 1.397 nan 8.240 nan 0.000 0.535 53 G N -0.148 107.605 108.800 -1.745 0.000 2.353 53 G HA2 0.411 4.370 3.960 -0.002 0.000 0.615 53 G HA3 0.411 4.370 3.960 -0.002 0.000 0.615 53 G C -1.032 173.667 174.900 -0.336 0.000 1.280 53 G CA -0.206 44.422 45.100 -0.787 0.000 1.000 53 G HN 0.711 nan 8.290 nan 0.000 0.516 54 E N -0.425 119.744 120.200 -0.051 0.000 2.195 54 E HA 0.791 5.140 4.350 -0.002 0.000 0.271 54 E C 0.018 176.611 176.600 -0.011 0.000 0.923 54 E CA -0.085 56.334 56.400 0.031 0.000 0.790 54 E CB 1.691 31.443 29.700 0.086 0.000 1.155 54 E HN 0.777 nan 8.360 nan 0.000 0.402 59 D N 2.374 122.855 120.400 0.136 0.000 2.575 59 D HA 0.527 5.166 4.640 -0.002 0.000 0.250 59 D C -0.225 176.174 176.300 0.166 0.000 1.279 59 D CA 0.121 54.247 54.000 0.209 0.000 0.925 59 D CB 1.781 42.775 40.800 0.323 0.000 1.261 59 D HN 0.293 nan 8.370 nan 0.000 0.567 60 T N -1.117 113.401 114.554 -0.061 0.000 2.902 60 T HA 0.751 5.100 4.350 -0.002 0.000 0.283 60 T C -0.546 173.902 174.700 -0.420 0.000 1.009 60 T CA -0.682 61.328 62.100 -0.149 0.000 1.051 60 T CB 1.249 69.991 68.868 -0.209 0.000 0.999 60 T HN 0.225 nan 8.240 nan 0.000 0.474 61 W N 0.150 121.184 121.300 -0.443 0.000 2.975 61 W HA 0.655 5.314 4.660 -0.001 0.000 0.342 61 W C -0.307 175.866 176.519 -0.577 0.000 1.168 61 W CA -0.806 56.197 57.345 -0.570 0.000 1.141 61 W CB 2.193 31.124 29.460 -0.882 0.000 1.445 61 W HN 0.809 nan 8.180 nan 0.000 0.560 62 Q N 1.255 121.025 119.800 -0.051 0.000 2.315 62 Q HA 0.776 5.115 4.340 -0.002 0.000 0.273 62 Q C -1.346 174.794 176.000 0.233 0.000 1.053 62 Q CA -0.652 55.185 55.803 0.057 0.000 0.817 62 Q CB 2.422 31.163 28.738 0.005 0.000 1.326 62 Q HN 0.601 nan 8.270 nan 0.000 0.423 63 A N 2.643 125.633 122.820 0.284 0.000 2.612 63 A HA 0.492 4.812 4.320 -0.002 0.000 0.293 63 A C -1.612 176.062 177.584 0.149 0.000 1.075 63 A CA -0.763 51.424 52.037 0.250 0.000 0.680 63 A CB 1.683 20.875 19.000 0.320 0.000 1.279 63 A HN 0.649 nan 8.150 nan 0.000 0.411 64 E N 1.053 121.303 120.200 0.082 0.000 2.194 64 E HA 0.309 4.659 4.350 -0.002 0.000 0.284 64 E C -1.022 175.520 176.600 -0.097 0.000 1.035 64 E CA -0.547 55.831 56.400 -0.036 0.000 0.836 64 E CB 1.712 31.355 29.700 -0.095 0.000 1.070 64 E HN 0.479 nan 8.360 nan 0.000 0.401 65 L N 5.057 126.223 121.223 -0.095 0.000 2.290 65 L HA 0.182 4.521 4.340 -0.002 0.000 0.284 65 L C -0.494 176.226 176.870 -0.250 0.000 1.078 65 L CA -0.262 54.518 54.840 -0.099 0.000 0.815 65 L CB 0.363 42.422 42.059 0.000 0.000 1.162 65 L HN 0.397 nan 8.230 nan 0.000 0.435 66 H N 6.633 125.503 119.070 -0.333 0.000 2.459 66 H HA 0.491 5.047 4.556 -0.001 0.000 0.332 66 H C -0.783 174.351 175.328 -0.324 0.000 1.094 66 H CA -0.343 55.397 56.048 -0.513 0.000 1.224 66 H CB 1.849 30.753 29.762 -1.430 0.000 1.449 66 H HN 0.575 nan 8.280 nan 0.000 0.484 67 I N 2.889 123.436 120.570 -0.038 0.000 2.583 67 I HA 0.124 4.293 4.170 -0.002 0.000 0.276 67 I C -0.109 176.002 176.117 -0.010 0.000 1.089 67 I CA -0.176 61.141 61.300 0.028 0.000 1.103 67 I CB 1.544 39.583 38.000 0.064 0.000 1.209 67 I HN 0.388 nan 8.210 nan 0.000 0.484 68 E N 4.798 125.033 120.200 0.058 0.000 2.109 68 E HA 0.377 4.726 4.350 -0.002 0.000 0.278 68 E C -1.147 175.377 176.600 -0.127 0.000 0.954 68 E CA -0.524 55.828 56.400 -0.081 0.000 0.779 68 E CB 2.544 32.250 29.700 0.010 0.000 1.093 68 E HN 0.342 nan 8.360 nan 0.000 0.401 69 V N 6.493 126.212 119.914 -0.326 0.000 2.383 69 V HA 0.350 4.469 4.120 -0.002 0.000 0.275 69 V C -1.201 174.595 176.094 -0.497 0.000 1.036 69 V CA -0.253 61.797 62.300 -0.416 0.000 0.889 69 V CB 0.188 31.710 31.823 -0.502 0.000 0.985 69 V HN 0.494 nan 8.190 nan 0.000 0.459 70 F N 6.874 126.481 119.950 -0.573 0.000 2.427 70 F HA 0.612 5.139 4.527 -0.001 0.000 0.346 70 F C 0.126 175.758 175.800 -0.280 0.000 1.120 70 F CA -0.633 57.081 58.000 -0.476 0.000 1.033 70 F CB 1.481 39.969 39.000 -0.854 0.000 1.126 70 F HN 0.234 nan 8.300 nan 0.000 0.462 71 L N 4.686 125.948 121.223 0.065 0.000 2.346 71 L HA 0.503 4.842 4.340 -0.002 0.000 0.274 71 L C -2.432 174.475 176.870 0.061 0.000 1.007 71 L CA -2.380 52.501 54.840 0.068 0.000 0.818 71 L CB 2.141 44.183 42.059 -0.028 0.000 1.284 71 L HN 0.299 nan 8.230 nan 0.000 0.424 72 P HA -0.040 nan 4.420 nan 0.000 0.256 72 P C 0.037 177.181 177.300 -0.260 0.000 1.173 72 P CA 0.743 63.508 63.100 -0.559 0.000 0.768 72 P CB 0.384 31.833 31.700 -0.418 0.000 0.758 73 A N 2.486 125.160 122.820 -0.243 0.000 6.596 73 A HA -0.008 4.311 4.320 -0.002 0.000 0.279 73 A C 0.653 178.197 177.584 -0.067 0.000 2.046 73 A CA 0.807 52.767 52.037 -0.130 0.000 0.800 73 A CB -2.019 16.903 19.000 -0.129 0.000 1.077 73 A HN 0.708 nan 8.150 nan 0.000 0.403 74 Q N -1.657 118.101 119.800 -0.069 0.000 2.263 74 Q HA 0.451 4.790 4.340 -0.002 0.000 0.289 74 Q C -0.017 175.966 176.000 -0.028 0.000 1.061 74 Q CA 0.740 56.515 55.803 -0.046 0.000 0.927 74 Q CB 0.209 28.913 28.738 -0.055 0.000 1.154 74 Q HN 2.246 nan 8.270 nan 0.000 0.378 75 V N 3.616 123.526 119.914 -0.007 0.000 3.087 75 V HA 0.630 4.749 4.120 -0.002 0.000 0.306 75 V C -2.363 173.738 176.094 0.013 0.000 1.187 75 V CA -1.429 60.875 62.300 0.006 0.000 0.999 75 V CB 2.399 34.235 31.823 0.021 0.000 1.049 75 V HN 1.030 nan 8.190 nan 0.000 0.431 76 P HA 0.163 nan 4.420 nan 0.000 0.267 76 P C 0.013 177.329 177.300 0.026 0.000 1.209 76 P CA 0.091 63.196 63.100 0.008 0.000 0.763 76 P CB 0.891 32.598 31.700 0.012 0.000 0.816 77 D N 2.943 123.332 120.400 -0.019 0.000 2.191 77 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 77 D C 2.378 178.741 176.300 0.106 0.000 1.003 77 D CA 2.485 56.473 54.000 -0.020 0.000 0.867 77 D CB -0.494 40.111 40.800 -0.325 0.000 0.926 77 D HN 0.598 nan 8.370 nan 0.000 0.450 78 S N 0.139 115.877 115.700 0.063 0.000 2.370 78 S HA -0.245 4.225 4.470 -0.002 0.000 0.226 78 S C 1.898 176.581 174.600 0.138 0.000 1.033 78 S CA 1.705 59.965 58.200 0.100 0.000 1.011 78 S CB -0.441 62.794 63.200 0.059 0.000 0.852 78 S HN 0.334 nan 8.310 nan 0.000 0.457 79 E N 0.417 120.691 120.200 0.124 0.000 2.023 79 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 79 E C 1.972 178.698 176.600 0.209 0.000 1.003 79 E CA 1.087 57.578 56.400 0.152 0.000 0.809 79 E CB -0.245 29.530 29.700 0.125 0.000 0.755 79 E HN 0.645 nan 8.360 nan 0.000 0.449 80 L N 1.149 122.484 121.223 0.186 0.000 2.010 80 L HA -0.310 4.029 4.340 -0.002 0.000 0.219 80 L C 2.401 179.429 176.870 0.263 0.000 1.077 80 L CA 1.680 56.628 54.840 0.180 0.000 0.773 80 L CB -0.622 41.538 42.059 0.170 0.000 0.892 80 L HN 0.257 nan 8.230 nan 0.000 0.436 81 D N -0.180 120.407 120.400 0.310 0.000 2.126 81 D HA -0.250 4.389 4.640 -0.002 0.000 0.190 81 D C 2.147 178.594 176.300 0.245 0.000 1.001 81 D CA 1.811 55.993 54.000 0.303 0.000 0.841 81 D CB -0.149 40.808 40.800 0.261 0.000 0.949 81 D HN 0.408 nan 8.370 nan 0.000 0.446 82 A N -0.043 122.909 122.820 0.219 0.000 1.948 82 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 82 A C 2.234 179.946 177.584 0.214 0.000 1.177 82 A CA 1.636 53.782 52.037 0.182 0.000 0.636 82 A CB -1.281 17.808 19.000 0.149 0.000 0.815 82 A HN 0.398 nan 8.150 nan 0.000 0.449 83 W N -0.361 120.980 121.300 0.069 0.000 2.358 83 W HA -0.171 4.488 4.660 -0.001 0.000 0.303 83 W C 2.459 178.999 176.519 0.035 0.000 1.208 83 W CA 1.871 59.246 57.345 0.050 0.000 1.274 83 W CB -0.087 29.395 29.460 0.037 0.000 1.138 83 W HN 0.200 nan 8.180 nan 0.000 0.515 84 M N -0.453 119.351 119.600 0.340 0.000 2.099 84 M HA -0.180 4.299 4.480 -0.002 0.000 0.262 84 M C 1.833 178.193 176.300 0.101 0.000 1.067 84 M CA 1.664 57.033 55.300 0.116 0.000 1.124 84 M CB -1.487 31.094 32.600 -0.032 0.000 1.353 84 M HN -0.037 nan 8.290 nan 0.000 0.410 85 E N 0.507 120.840 120.200 0.221 0.000 2.463 85 E HA -0.109 4.240 4.350 -0.002 0.000 0.201 85 E C 1.652 178.381 176.600 0.214 0.000 1.045 85 E CA 1.375 57.977 56.400 0.337 0.000 0.872 85 E CB 0.193 30.034 29.700 0.235 0.000 0.797 85 E HN 0.554 nan 8.360 nan 0.000 0.538 86 S N -1.309 114.465 115.700 0.124 0.000 3.393 86 S HA 0.160 4.629 4.470 -0.002 0.000 0.209 86 S C 1.743 176.337 174.600 -0.010 0.000 0.897 86 S CA -0.337 57.881 58.200 0.030 0.000 0.825 86 S CB -0.216 62.949 63.200 -0.058 0.000 0.898 86 S HN 0.094 nan 8.310 nan 0.000 0.615 87 R N 0.361 120.780 120.500 -0.135 0.000 2.235 87 R HA 0.283 4.622 4.340 -0.002 0.000 0.213 87 R C 1.280 177.633 176.300 0.089 0.000 1.059 87 R CA 0.825 56.831 56.100 -0.158 0.000 0.997 87 R CB -0.166 29.729 30.300 -0.675 0.000 0.884 87 R HN 0.405 nan 8.270 nan 0.000 0.462 88 I N -1.754 118.920 120.570 0.174 0.000 3.366 88 I HA -0.044 4.125 4.170 -0.002 0.000 0.267 88 I C 1.646 177.886 176.117 0.205 0.000 1.149 88 I CA 0.474 61.895 61.300 0.201 0.000 1.436 88 I CB -0.999 37.113 38.000 0.187 0.000 1.379 88 I HN -0.031 nan 8.210 nan 0.000 0.460 89 Y N 3.153 123.546 120.300 0.154 0.000 2.014 89 Y HA -0.195 4.354 4.550 -0.001 0.000 0.272 89 Y C -0.073 175.880 175.900 0.089 0.000 1.164 89 Y CA 2.177 60.354 58.100 0.129 0.000 1.114 89 Y CB -2.522 36.004 38.460 0.110 0.000 0.961 89 Y HN 0.164 nan 8.280 nan 0.000 0.489 90 P HA -0.254 nan 4.420 nan 0.000 0.217 90 P C 1.861 179.222 177.300 0.101 0.000 1.162 90 P CA 2.861 66.037 63.100 0.127 0.000 0.901 90 P CB -0.539 31.214 31.700 0.089 0.000 0.793 91 V N -0.042 119.934 119.914 0.103 0.000 2.231 91 V HA -0.312 3.807 4.120 -0.002 0.000 0.250 91 V C 2.759 178.888 176.094 0.058 0.000 1.058 91 V CA 4.056 66.399 62.300 0.073 0.000 1.022 91 V CB -1.575 30.300 31.823 0.087 0.000 0.640 91 V HN -0.021 nan 8.190 nan 0.000 0.445 92 M N 0.060 119.713 119.600 0.088 0.000 2.195 92 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 92 M C 2.456 178.763 176.300 0.011 0.000 1.066 92 M CA 2.005 57.326 55.300 0.035 0.000 1.089 92 M CB -0.752 31.922 32.600 0.124 0.000 1.377 92 M HN 0.582 nan 8.290 nan 0.000 0.411 93 S N 0.324 116.059 115.700 0.059 0.000 2.407 93 S HA -0.118 4.351 4.470 -0.002 0.000 0.235 93 S C 0.548 175.150 174.600 0.003 0.000 1.036 93 S CA 1.685 59.904 58.200 0.033 0.000 1.013 93 S CB -0.756 62.464 63.200 0.032 0.000 0.820 93 S HN 0.695 nan 8.310 nan 0.000 0.476 94 D N -0.427 119.971 120.400 -0.004 0.000 2.419 94 D HA 0.525 5.165 4.640 -0.002 0.000 0.219 94 D C -0.951 175.338 176.300 -0.018 0.000 1.349 94 D CA -0.514 53.477 54.000 -0.014 0.000 0.964 94 D CB 0.142 40.939 40.800 -0.006 0.000 1.463 94 D HN 0.331 nan 8.370 nan 0.000 0.573 95 I N 2.174 122.725 120.570 -0.032 0.000 2.555 95 I HA 0.275 4.444 4.170 -0.002 0.000 0.275 95 I C -1.878 174.221 176.117 -0.029 0.000 1.082 95 I CA -2.101 59.180 61.300 -0.032 0.000 1.167 95 I CB 1.929 39.901 38.000 -0.046 0.000 1.312 95 I HN 0.208 nan 8.210 nan 0.000 0.493 96 P HA -0.252 nan 4.420 nan 0.000 0.215 96 P C 1.746 179.036 177.300 -0.017 0.000 1.157 96 P CA 1.483 64.574 63.100 -0.015 0.000 0.874 96 P CB 0.341 32.034 31.700 -0.012 0.000 0.790 97 A N -0.993 121.815 122.820 -0.019 0.000 1.958 97 A HA -0.235 4.084 4.320 -0.002 0.000 0.221 97 A C 2.160 179.730 177.584 -0.024 0.000 1.178 97 A CA 1.984 54.009 52.037 -0.021 0.000 0.642 97 A CB -1.613 17.373 19.000 -0.024 0.000 0.816 97 A HN 0.210 nan 8.150 nan 0.000 0.453 98 L N -0.801 120.404 121.223 -0.030 0.000 2.084 98 L HA 0.127 4.466 4.340 -0.002 0.000 0.202 98 L C 2.787 179.642 176.870 -0.026 0.000 1.074 98 L CA 2.391 57.209 54.840 -0.038 0.000 0.757 98 L CB -1.113 40.913 42.059 -0.056 0.000 0.918 98 L HN 0.439 nan 8.230 nan 0.000 0.444 99 S N 0.678 116.364 115.700 -0.024 0.000 2.414 99 S HA -0.377 4.092 4.470 -0.002 0.000 0.238 99 S C 1.530 176.132 174.600 0.004 0.000 1.055 99 S CA 2.451 60.644 58.200 -0.011 0.000 1.174 99 S CB -1.671 61.523 63.200 -0.011 0.000 1.087 99 S HN 0.748 nan 8.310 nan 0.000 0.428 100 D N -0.142 120.260 120.400 0.004 0.000 2.338 100 D HA 0.230 4.869 4.640 -0.002 0.000 0.239 100 D C 0.932 177.243 176.300 0.018 0.000 1.095 100 D CA -0.005 54.003 54.000 0.013 0.000 0.888 100 D CB 0.106 40.912 40.800 0.009 0.000 0.899 100 D HN 0.382 nan 8.370 nan 0.000 0.525 101 L N 0.232 121.462 121.223 0.013 0.000 2.616 101 L HA 0.369 4.709 4.340 -0.002 0.000 0.229 101 L C 0.240 177.134 176.870 0.041 0.000 1.110 101 L CA 0.106 54.954 54.840 0.012 0.000 0.884 101 L CB -0.136 41.913 42.059 -0.016 0.000 1.115 101 L HN 0.329 nan 8.230 nan 0.000 0.481 102 I N -6.110 114.496 120.570 0.060 0.000 3.567 102 I HA 0.496 4.665 4.170 -0.002 0.000 0.302 102 I C 0.749 176.927 176.117 0.102 0.000 1.158 102 I CA -0.009 61.362 61.300 0.118 0.000 1.027 102 I CB 1.395 39.464 38.000 0.114 0.000 1.363 102 I HN -0.165 nan 8.210 nan 0.000 0.480 103 T N -2.226 112.397 114.554 0.115 0.000 2.980 103 T HA 0.344 4.693 4.350 -0.002 0.000 0.252 103 T C 0.420 175.159 174.700 0.066 0.000 0.962 103 T CA 0.588 62.736 62.100 0.080 0.000 0.932 103 T CB -0.216 68.698 68.868 0.078 0.000 1.188 103 T HN 1.050 nan 8.240 nan 0.000 0.500 104 S N 0.252 116.000 115.700 0.080 0.000 2.547 104 S HA 0.758 5.227 4.470 -0.002 0.000 0.270 104 S C -1.174 173.475 174.600 0.083 0.000 1.150 104 S CA -0.921 57.320 58.200 0.068 0.000 0.850 104 S CB 2.101 65.336 63.200 0.057 0.000 1.118 104 S HN 0.501 nan 8.310 nan 0.000 0.461 105 M N 2.347 121.993 119.600 0.076 0.000 2.470 105 M HA 0.799 5.279 4.480 -0.002 0.000 0.285 105 M C -2.246 174.133 176.300 0.132 0.000 1.213 105 M CA -0.593 54.766 55.300 0.100 0.000 0.901 105 M CB 2.096 34.724 32.600 0.047 0.000 1.718 105 M HN 0.998 nan 8.290 nan 0.000 0.469 106 V N 2.696 122.733 119.914 0.205 0.000 3.023 106 V HA 0.786 4.905 4.120 -0.002 0.000 0.294 106 V C -1.000 175.204 176.094 0.182 0.000 1.324 106 V CA -0.312 62.097 62.300 0.182 0.000 0.979 106 V CB 2.169 34.045 31.823 0.089 0.000 1.093 106 V HN 1.117 nan 8.190 nan 0.000 0.434 107 A N 3.865 126.737 122.820 0.087 0.000 2.566 107 A HA 0.459 4.778 4.320 -0.002 0.000 0.245 107 A C 1.108 178.590 177.584 -0.169 0.000 1.056 107 A CA 1.325 53.248 52.037 -0.190 0.000 0.757 107 A CB 0.468 19.409 19.000 -0.098 0.000 0.979 107 A HN 1.370 nan 8.150 nan 0.000 0.508 108 S N 1.825 117.355 115.700 -0.284 0.000 2.650 108 S HA 0.594 5.063 4.470 -0.002 0.000 0.182 108 S C 0.918 175.439 174.600 -0.131 0.000 0.832 108 S CA 0.827 58.930 58.200 -0.161 0.000 0.860 108 S CB -0.069 63.032 63.200 -0.165 0.000 0.818 108 S HN 1.480 nan 8.310 nan 0.000 0.600 109 G N -0.952 107.758 108.800 -0.150 0.000 2.921 109 G HA2 0.586 4.545 3.960 -0.002 0.000 0.291 109 G HA3 0.586 4.545 3.960 -0.002 0.000 0.291 109 G C -2.239 172.647 174.900 -0.024 0.000 1.370 109 G CA -0.460 44.602 45.100 -0.063 0.000 0.847 109 G HN 0.381 nan 8.290 nan 0.000 0.532 110 Y N 1.200 121.420 120.300 -0.133 0.000 2.400 110 Y HA 0.394 4.944 4.550 -0.001 0.000 0.335 110 Y C -1.127 174.639 175.900 -0.223 0.000 1.066 110 Y CA -0.872 57.115 58.100 -0.188 0.000 1.285 110 Y CB 1.295 39.665 38.460 -0.150 0.000 1.103 110 Y HN 0.366 nan 8.280 nan 0.000 0.490 111 D N 4.444 124.576 120.400 -0.447 0.000 2.185 111 D HA 0.208 4.848 4.640 -0.002 0.000 0.247 111 D C -1.159 174.855 176.300 -0.478 0.000 1.027 111 D CA -0.243 53.575 54.000 -0.304 0.000 0.861 111 D CB 1.703 42.432 40.800 -0.118 0.000 1.202 111 D HN 0.440 nan 8.370 nan 0.000 0.453 112 Y N 1.263 121.513 120.300 -0.083 0.000 2.335 112 Y HA 0.345 4.894 4.550 -0.002 0.000 0.339 112 Y C 0.948 176.830 175.900 -0.030 0.000 0.987 112 Y CA -0.476 57.583 58.100 -0.069 0.000 1.140 112 Y CB 1.257 39.716 38.460 -0.002 0.000 1.173 112 Y HN -0.028 nan 8.280 nan 0.000 0.486 113 R N 1.786 122.344 120.500 0.098 0.000 2.939 113 R HA 0.990 5.329 4.340 -0.002 0.000 0.254 113 R C -0.549 175.876 176.300 0.208 0.000 1.123 113 R CA -1.371 54.812 56.100 0.139 0.000 1.020 113 R CB 1.565 31.952 30.300 0.145 0.000 1.206 113 R HN 0.637 nan 8.270 nan 0.000 0.491 114 R N 0.515 121.109 120.500 0.157 0.000 2.643 114 R HA 0.192 4.531 4.340 -0.002 0.000 0.269 114 R C -1.601 174.326 176.300 -0.621 0.000 1.037 114 R CA -0.867 55.181 56.100 -0.087 0.000 0.894 114 R CB 0.866 31.108 30.300 -0.096 0.000 1.238 114 R HN 0.854 nan 8.270 nan 0.000 0.459 115 D N 0.792 120.270 120.400 -1.537 0.000 2.363 115 D HA 0.332 4.971 4.640 -0.002 0.000 0.263 115 D C 1.140 177.071 176.300 -0.616 0.000 1.258 115 D CA 1.484 54.550 54.000 -1.557 0.000 0.907 115 D CB 1.028 40.669 40.800 -1.933 0.000 1.107 115 D HN 0.676 nan 8.370 nan 0.000 0.495 116 D N 2.567 122.759 120.400 -0.345 0.000 2.301 116 D HA 0.152 4.791 4.640 -0.002 0.000 0.206 116 D C 0.813 177.027 176.300 -0.144 0.000 0.979 116 D CA 1.027 54.913 54.000 -0.189 0.000 0.874 116 D CB -0.396 40.342 40.800 -0.104 0.000 0.968 116 D HN 0.669 nan 8.370 nan 0.000 0.510 120 L N 1.876 122.917 121.223 -0.303 0.000 2.477 120 L HA 0.710 5.049 4.340 -0.002 0.000 0.220 120 L C 1.023 177.852 176.870 -0.068 0.000 1.106 120 L CA 1.014 55.776 54.840 -0.130 0.000 0.851 120 L CB -1.035 41.094 42.059 0.116 0.000 0.994 120 L HN 0.955 nan 8.230 nan 0.000 0.462 121 W N -3.440 117.893 121.300 0.055 0.000 3.025 121 W HA 0.720 5.379 4.660 -0.002 0.000 0.343 121 W C -0.516 176.032 176.519 0.049 0.000 1.246 121 W CA -0.782 56.596 57.345 0.055 0.000 1.178 121 W CB 1.107 30.755 29.460 0.315 0.000 1.463 121 W HN 0.208 nan 8.180 nan 0.000 0.578 122 S N 0.472 116.426 115.700 0.424 0.000 2.605 122 S HA 0.672 5.141 4.470 -0.002 0.000 0.308 122 S C -0.461 174.288 174.600 0.248 0.000 1.113 122 S CA -0.108 58.258 58.200 0.277 0.000 1.049 122 S CB 0.943 64.206 63.200 0.105 0.000 1.001 122 S HN 0.924 nan 8.310 nan 0.000 0.480 123 S N 0.633 116.441 115.700 0.180 0.000 2.718 123 S HA 0.971 5.440 4.470 -0.002 0.000 0.300 123 S C -0.051 174.413 174.600 -0.226 0.000 1.117 123 S CA -0.474 57.565 58.200 -0.267 0.000 1.002 123 S CB 1.105 63.786 63.200 -0.865 0.000 1.092 123 S HN 2.015 nan 8.310 nan 0.000 0.542 124 A N 1.369 123.943 122.820 -0.411 0.000 2.335 124 A HA 0.650 4.969 4.320 -0.002 0.000 0.304 124 A C -1.430 175.801 177.584 -0.588 0.000 1.118 124 A CA -0.388 51.342 52.037 -0.513 0.000 0.757 124 A CB 0.865 19.632 19.000 -0.388 0.000 1.188 124 A HN 0.623 nan 8.150 nan 0.000 0.460 125 D N 2.454 122.468 120.400 -0.644 0.000 2.408 125 D HA 0.484 5.123 4.640 -0.002 0.000 0.243 125 D C -1.358 174.633 176.300 -0.516 0.000 1.075 125 D CA -0.160 53.583 54.000 -0.428 0.000 0.832 125 D CB 1.560 42.239 40.800 -0.202 0.000 1.162 125 D HN 0.389 nan 8.370 nan 0.000 0.515 126 L N 3.829 124.844 121.223 -0.347 0.000 2.307 126 L HA 0.625 4.964 4.340 -0.002 0.000 0.284 126 L C -0.445 176.303 176.870 -0.204 0.000 1.023 126 L CA -0.097 54.592 54.840 -0.250 0.000 0.810 126 L CB 1.587 43.581 42.059 -0.109 0.000 1.231 126 L HN 0.431 nan 8.230 nan 0.000 0.423 127 T N 1.064 115.438 114.554 -0.300 0.000 2.900 127 T HA 0.684 5.033 4.350 -0.002 0.000 0.295 127 T C -0.950 173.484 174.700 -0.444 0.000 1.044 127 T CA -0.583 61.300 62.100 -0.361 0.000 0.995 127 T CB 1.253 69.849 68.868 -0.454 0.000 1.072 127 T HN 0.381 nan 8.240 nan 0.000 0.473 128 Y N -0.051 120.158 120.300 -0.153 0.000 2.512 128 Y HA 0.603 5.152 4.550 -0.002 0.000 0.348 128 Y C -0.436 175.428 175.900 -0.062 0.000 0.990 128 Y CA -1.262 56.798 58.100 -0.067 0.000 1.033 128 Y CB 2.327 40.767 38.460 -0.032 0.000 1.259 128 Y HN 0.581 nan 8.280 nan 0.000 0.461 129 V N 5.226 125.209 119.914 0.116 0.000 2.350 129 V HA 0.429 4.548 4.120 -0.002 0.000 0.276 129 V C -0.115 176.058 176.094 0.132 0.000 1.028 129 V CA -0.555 61.799 62.300 0.091 0.000 0.860 129 V CB 0.337 32.191 31.823 0.053 0.000 0.990 129 V HN 0.583 nan 8.190 nan 0.000 0.453 130 I N 2.653 123.318 120.570 0.159 0.000 2.750 130 I HA 0.920 5.089 4.170 -0.002 0.000 0.308 130 I C 0.061 176.331 176.117 0.256 0.000 1.016 130 I CA -0.500 60.918 61.300 0.197 0.000 1.098 130 I CB 2.465 40.586 38.000 0.200 0.000 1.279 130 I HN 0.588 nan 8.210 nan 0.000 0.454 131 T N 1.686 116.380 114.554 0.235 0.000 2.841 131 T HA 0.758 5.107 4.350 -0.002 0.000 0.283 131 T C -0.903 173.954 174.700 0.261 0.000 1.000 131 T CA -0.525 61.666 62.100 0.152 0.000 0.977 131 T CB 1.326 70.226 68.868 0.054 0.000 0.979 131 T HN 0.855 nan 8.240 nan 0.000 0.446 132 Y N -2.048 118.348 120.300 0.160 0.000 2.705 132 Y HA 0.821 5.370 4.550 -0.002 0.000 0.332 132 Y C -0.498 175.536 175.900 0.224 0.000 1.221 132 Y CA -1.176 57.017 58.100 0.156 0.000 1.059 132 Y CB 0.415 38.956 38.460 0.135 0.000 1.298 132 Y HN 0.728 nan 8.280 nan 0.000 0.459 133 E N 2.360 122.754 120.200 0.324 0.000 2.173 133 E HA 0.469 4.818 4.350 -0.002 0.000 0.249 133 E C -0.633 176.152 176.600 0.308 0.000 0.923 133 E CA -0.738 55.830 56.400 0.280 0.000 0.754 133 E CB 1.024 30.831 29.700 0.178 0.000 1.177 133 E HN 0.793 nan 8.360 nan 0.000 0.430 134 M N 0.000 119.803 119.600 0.338 0.000 2.572 134 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 134 M CA 0.000 55.345 55.300 0.075 0.000 0.988 134 M CB 0.000 32.318 32.600 -0.471 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411