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 3fkh_1_F DATA FIRST_RESID 0 DATA SEQUENCE GXDNPVNILN EQEALERLQS VSLGRVVVRR SDEXDIFPVN FIVDKGAIYI DATA SEQUENCE RTAEGNKLFS XNLNHDVLFE ADEVKDGKAW SVVVRATAEI VRKLDEIAYA DATA SEQUENCE DTLELKXXXX XLKYNYVRIV PNEITGREFT LGE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 N N 0.629 119.326 118.700 -0.005 0.000 2.444 3 N HA 0.171 4.911 4.740 -0.000 0.000 0.255 3 N C -1.588 173.919 175.510 -0.005 0.000 1.255 3 N CA -0.780 52.269 53.050 -0.001 0.000 0.933 3 N CB 0.724 39.210 38.487 -0.002 0.000 1.143 3 N HN 0.080 nan 8.380 nan 0.000 0.453 4 P HA -0.025 nan 4.420 nan 0.000 0.226 4 P C 0.018 177.299 177.300 -0.031 0.000 1.153 4 P CA 0.473 63.590 63.100 0.028 0.000 0.777 4 P CB 0.252 32.000 31.700 0.080 0.000 0.794 5 V N 1.702 121.558 119.914 -0.097 0.000 2.432 5 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 5 V C 0.229 176.189 176.094 -0.224 0.000 1.043 5 V CA -0.579 61.537 62.300 -0.307 0.000 0.925 5 V CB 0.760 32.417 31.823 -0.277 0.000 0.985 5 V HN 0.042 nan 8.190 nan 0.000 0.466 6 N N 4.590 123.131 118.700 -0.264 0.000 2.407 6 N HA 0.433 5.173 4.740 -0.000 0.000 0.277 6 N C -0.761 174.654 175.510 -0.159 0.000 0.995 6 N CA -0.507 52.450 53.050 -0.155 0.000 0.903 6 N CB 1.115 39.540 38.487 -0.103 0.000 1.218 6 N HN 0.604 nan 8.380 nan 0.000 0.487 7 I N 3.765 124.270 120.570 -0.108 0.000 2.452 7 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 7 I C 0.228 176.311 176.117 -0.056 0.000 1.079 7 I CA -0.299 60.955 61.300 -0.077 0.000 1.387 7 I CB 0.425 38.396 38.000 -0.049 0.000 1.404 7 I HN 0.324 nan 8.210 nan 0.000 0.522 8 L N 6.697 127.893 121.223 -0.046 0.000 2.350 8 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 8 L C 0.288 177.142 176.870 -0.026 0.000 1.099 8 L CA -0.775 54.042 54.840 -0.039 0.000 0.808 8 L CB 0.800 42.833 42.059 -0.042 0.000 1.149 8 L HN 0.667 nan 8.230 nan 0.000 0.442 9 N N 0.574 119.257 118.700 -0.027 0.000 2.379 9 N HA 0.054 4.794 4.740 -0.000 0.000 0.260 9 N C 0.461 175.961 175.510 -0.016 0.000 1.254 9 N CA -0.504 52.535 53.050 -0.018 0.000 0.958 9 N CB 0.436 38.913 38.487 -0.017 0.000 1.208 9 N HN 0.530 nan 8.380 nan 0.000 0.532 10 E N -0.943 119.252 120.200 -0.008 0.000 2.097 10 E HA -0.351 3.999 4.350 -0.000 0.000 0.196 10 E C 2.105 178.700 176.600 -0.009 0.000 1.000 10 E CA 2.332 58.730 56.400 -0.003 0.000 0.804 10 E CB -0.445 29.256 29.700 0.001 0.000 0.740 10 E HN 0.808 nan 8.360 nan 0.000 0.454 11 Q N 1.332 121.124 119.800 -0.014 0.000 2.084 11 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 11 Q C 1.757 177.737 176.000 -0.034 0.000 0.978 11 Q CA 1.805 57.598 55.803 -0.017 0.000 0.844 11 Q CB -0.699 28.030 28.738 -0.015 0.000 0.898 11 Q HN 0.414 nan 8.270 nan 0.000 0.426 12 E N -0.056 120.117 120.200 -0.045 0.000 2.072 12 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 12 E C 2.439 178.973 176.600 -0.109 0.000 0.985 12 E CA 0.812 57.167 56.400 -0.074 0.000 0.801 12 E CB -0.178 29.480 29.700 -0.070 0.000 0.750 12 E HN 0.669 nan 8.360 nan 0.000 0.452 13 A N 1.067 123.841 122.820 -0.078 0.000 1.902 13 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 13 A C 2.141 179.686 177.584 -0.065 0.000 1.181 13 A CA 1.082 53.074 52.037 -0.075 0.000 0.623 13 A CB -0.527 18.469 19.000 -0.008 0.000 0.818 13 A HN 0.171 nan 8.150 nan 0.000 0.443 14 L N -0.036 121.171 121.223 -0.027 0.000 2.056 14 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 14 L C 2.304 179.169 176.870 -0.008 0.000 1.078 14 L CA 2.091 56.934 54.840 0.005 0.000 0.749 14 L CB -0.624 41.443 42.059 0.013 0.000 0.901 14 L HN 0.497 nan 8.230 nan 0.000 0.433 15 E N -1.196 118.975 120.200 -0.049 0.000 2.160 15 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 15 E C 2.243 178.768 176.600 -0.125 0.000 0.991 15 E CA 0.830 57.191 56.400 -0.065 0.000 0.810 15 E CB -0.004 29.648 29.700 -0.080 0.000 0.742 15 E HN 0.200 nan 8.360 nan 0.000 0.466 16 R N 0.743 121.091 120.500 -0.253 0.000 2.092 16 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 16 R C 2.121 178.210 176.300 -0.352 0.000 1.119 16 R CA 0.819 56.582 56.100 -0.563 0.000 0.970 16 R CB -0.311 29.398 30.300 -0.986 0.000 0.864 16 R HN 0.156 nan 8.270 nan 0.000 0.440 17 L N 0.163 121.363 121.223 -0.038 0.000 2.201 17 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 17 L C 2.110 179.199 176.870 0.365 0.000 1.105 17 L CA 1.251 56.297 54.840 0.345 0.000 0.775 17 L CB -0.402 41.899 42.059 0.403 0.000 0.913 17 L HN 0.284 nan 8.230 nan 0.000 0.440 18 Q N -0.324 119.568 119.800 0.153 0.000 2.291 18 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 18 Q C 2.212 178.243 176.000 0.052 0.000 0.970 18 Q CA 1.538 57.388 55.803 0.078 0.000 0.876 18 Q CB -0.061 28.699 28.738 0.036 0.000 0.935 18 Q HN 0.593 nan 8.270 nan 0.000 0.455 19 S N -0.568 115.184 115.700 0.087 0.000 2.593 19 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 19 S C 0.677 175.390 174.600 0.188 0.000 0.966 19 S CA -0.135 58.134 58.200 0.116 0.000 0.914 19 S CB -0.097 63.174 63.200 0.118 0.000 0.776 19 S HN 0.177 nan 8.310 nan 0.000 0.523 20 V N -0.996 119.058 119.914 0.233 0.000 2.962 20 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 20 V C 0.607 176.677 176.094 -0.040 0.000 1.099 20 V CA -0.214 62.213 62.300 0.211 0.000 0.971 20 V CB 1.656 33.718 31.823 0.397 0.000 1.028 20 V HN 0.203 nan 8.190 nan 0.000 0.430 21 S N 2.222 117.871 115.700 -0.085 0.000 2.505 21 S HA 0.325 4.795 4.470 -0.000 0.000 0.216 21 S C 0.255 174.827 174.600 -0.047 0.000 1.018 21 S CA 0.147 58.165 58.200 -0.303 0.000 0.911 21 S CB 0.163 63.270 63.200 -0.156 0.000 0.818 21 S HN 0.905 nan 8.310 nan 0.000 0.497 22 L N 2.201 123.561 121.223 0.228 0.000 2.272 22 L HA 0.826 5.166 4.340 -0.000 0.000 0.289 22 L C 0.108 177.266 176.870 0.479 0.000 1.032 22 L CA 0.068 55.105 54.840 0.329 0.000 0.810 22 L CB 0.956 43.112 42.059 0.161 0.000 1.205 22 L HN 0.286 nan 8.230 nan 0.000 0.422 23 G N 4.463 113.529 108.800 0.444 0.000 3.022 23 G HA2 0.752 4.712 3.960 -0.000 0.000 0.284 23 G HA3 0.752 4.712 3.960 -0.000 0.000 0.284 23 G C -1.380 173.451 174.900 -0.114 0.000 1.375 23 G CA -0.872 44.205 45.100 -0.039 0.000 0.902 23 G HN 0.498 nan 8.290 nan 0.000 0.538 24 R N -1.294 118.953 120.500 -0.422 0.000 2.651 24 R HA 0.585 4.925 4.340 -0.000 0.000 0.278 24 R C -1.464 174.738 176.300 -0.163 0.000 1.010 24 R CA -0.610 55.379 56.100 -0.186 0.000 0.896 24 R CB 2.784 32.977 30.300 -0.177 0.000 1.211 24 R HN 0.342 nan 8.270 nan 0.000 0.456 25 V N 3.184 123.144 119.914 0.076 0.000 2.417 25 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 25 V C -0.337 175.786 176.094 0.050 0.000 1.024 25 V CA -0.842 61.554 62.300 0.160 0.000 0.861 25 V CB 1.836 33.841 31.823 0.303 0.000 0.985 25 V HN 0.453 nan 8.190 nan 0.000 0.436 26 V N 5.927 125.843 119.914 0.003 0.000 2.394 26 V HA 0.574 4.694 4.120 -0.000 0.000 0.282 26 V C 0.089 176.167 176.094 -0.027 0.000 1.031 26 V CA -0.491 61.764 62.300 -0.074 0.000 0.881 26 V CB 1.515 33.296 31.823 -0.070 0.000 0.982 26 V HN 0.752 nan 8.190 nan 0.000 0.451 27 V N 2.852 122.720 119.914 -0.076 0.000 3.019 27 V HA 0.842 4.962 4.120 -0.000 0.000 0.317 27 V C -0.448 175.628 176.094 -0.031 0.000 1.094 27 V CA -1.038 61.261 62.300 -0.000 0.000 1.000 27 V CB 1.965 33.854 31.823 0.111 0.000 1.060 27 V HN 0.943 nan 8.190 nan 0.000 0.443 28 R N 1.827 122.324 120.500 -0.004 0.000 2.564 28 R HA 0.639 4.979 4.340 -0.000 0.000 0.284 28 R C -1.134 175.162 176.300 -0.007 0.000 1.031 28 R CA -0.699 55.393 56.100 -0.012 0.000 0.904 28 R CB 1.961 32.256 30.300 -0.007 0.000 1.199 28 R HN 0.990 nan 8.270 nan 0.000 0.443 29 R N 3.650 124.144 120.500 -0.010 0.000 2.467 29 R HA 0.286 4.626 4.340 -0.000 0.000 0.299 29 R C -0.521 175.773 176.300 -0.009 0.000 1.120 29 R CA -0.013 56.080 56.100 -0.011 0.000 0.940 29 R CB 0.962 31.257 30.300 -0.009 0.000 1.161 29 R HN 0.995 nan 8.270 nan 0.000 0.506 30 S N 2.402 118.098 115.700 -0.007 0.000 4.139 30 S HA -0.240 4.230 4.470 -0.000 0.000 0.603 30 S C 0.256 174.852 174.600 -0.007 0.000 1.897 30 S CA 1.657 59.854 58.200 -0.005 0.000 4.241 30 S CB -0.829 62.368 63.200 -0.006 0.000 0.221 30 S HN 0.850 nan 8.310 nan 0.000 0.488 31 D N 3.307 123.702 120.400 -0.009 0.000 2.358 31 D HA 0.327 4.967 4.640 -0.000 0.000 0.224 31 D C 0.581 176.872 176.300 -0.016 0.000 1.123 31 D CA 0.244 54.237 54.000 -0.011 0.000 0.833 31 D CB 0.098 40.893 40.800 -0.010 0.000 0.946 31 D HN 0.464 nan 8.370 nan 0.000 0.505 35 I N 1.744 121.945 120.570 -0.616 0.000 2.499 35 I HA 0.585 4.755 4.170 -0.000 0.000 0.288 35 I C -1.438 174.372 176.117 -0.512 0.000 1.048 35 I CA -0.722 60.279 61.300 -0.499 0.000 1.062 35 I CB 0.792 38.650 38.000 -0.237 0.000 1.238 35 I HN 0.199 nan 8.210 nan 0.000 0.426 36 F N 8.294 128.247 119.950 0.005 0.000 2.449 36 F HA 0.559 5.086 4.527 -0.000 0.000 0.342 36 F C -2.179 173.634 175.800 0.023 0.000 1.127 36 F CA -2.753 55.258 58.000 0.018 0.000 0.975 36 F CB 1.086 40.108 39.000 0.036 0.000 1.146 36 F HN 0.232 nan 8.300 nan 0.000 0.444 37 P HA 0.289 nan 4.420 nan 0.000 0.271 37 P C -0.955 176.455 177.300 0.185 0.000 1.216 37 P CA -0.121 63.062 63.100 0.138 0.000 0.776 37 P CB 1.759 33.517 31.700 0.097 0.000 0.881 38 V N -0.609 119.432 119.914 0.212 0.000 2.971 38 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 38 V C -0.484 175.808 176.094 0.330 0.000 1.130 38 V CA -1.117 61.336 62.300 0.254 0.000 0.964 38 V CB 2.088 34.090 31.823 0.300 0.000 1.029 38 V HN 0.334 nan 8.190 nan 0.000 0.427 39 N N 2.801 121.654 118.700 0.255 0.000 2.488 39 N HA 0.649 5.389 4.740 -0.000 0.000 0.274 39 N C -0.773 174.937 175.510 0.334 0.000 1.111 39 N CA 0.092 53.282 53.050 0.233 0.000 0.974 39 N CB 1.397 39.944 38.487 0.101 0.000 1.089 39 N HN 0.837 nan 8.380 nan 0.000 0.465 40 F N 0.643 120.692 119.950 0.165 0.000 2.664 40 F HA 0.780 5.307 4.527 0.000 0.000 0.317 40 F C -1.314 174.562 175.800 0.127 0.000 1.108 40 F CA -1.273 56.822 58.000 0.159 0.000 0.957 40 F CB 1.013 40.129 39.000 0.193 0.000 1.365 40 F HN 0.225 nan 8.300 nan 0.000 0.475 41 I N 1.626 122.286 120.570 0.151 0.000 2.656 41 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 41 I C -1.565 174.713 176.117 0.269 0.000 1.144 41 I CA -0.772 60.550 61.300 0.036 0.000 1.038 41 I CB 2.276 40.273 38.000 -0.004 0.000 1.244 41 I HN 0.618 nan 8.210 nan 0.000 0.420 42 V N 5.670 125.715 119.914 0.218 0.000 2.509 42 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 42 V C -0.745 175.455 176.094 0.178 0.000 1.047 42 V CA -0.304 62.131 62.300 0.225 0.000 0.952 42 V CB 1.487 33.428 31.823 0.197 0.000 0.988 42 V HN 0.799 nan 8.190 nan 0.000 0.469 43 D N 2.552 123.091 120.400 0.232 0.000 2.738 43 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 43 D C -0.418 176.017 176.300 0.226 0.000 1.345 43 D CA -0.594 53.533 54.000 0.212 0.000 0.943 43 D CB 0.726 41.640 40.800 0.191 0.000 1.514 43 D HN 0.571 nan 8.370 nan 0.000 0.585 44 K N 2.804 123.286 120.400 0.138 0.000 3.077 44 K HA -0.193 4.127 4.320 -0.000 0.000 0.264 44 K C 0.890 177.534 176.600 0.073 0.000 1.008 44 K CA 0.703 57.047 56.287 0.095 0.000 0.740 44 K CB -1.503 31.052 32.500 0.091 0.000 1.273 44 K HN 0.957 nan 8.250 nan 0.000 0.477 45 G N -1.643 107.195 108.800 0.062 0.000 2.205 45 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 45 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 45 G C 0.175 175.078 174.900 0.007 0.000 0.980 45 G CA 0.436 45.555 45.100 0.031 0.000 0.632 45 G HN 0.963 nan 8.290 nan 0.000 0.533 46 A N -0.510 122.320 122.820 0.017 0.000 2.330 46 A HA 0.869 5.189 4.320 -0.000 0.000 0.329 46 A C -0.135 177.388 177.584 -0.102 0.000 1.135 46 A CA -0.628 51.351 52.037 -0.097 0.000 0.817 46 A CB 1.088 19.976 19.000 -0.187 0.000 1.269 46 A HN 0.673 nan 8.150 nan 0.000 0.469 47 I N 0.801 121.218 120.570 -0.255 0.000 2.412 47 I HA 0.365 4.535 4.170 -0.000 0.000 0.296 47 I C -1.290 174.657 176.117 -0.284 0.000 0.987 47 I CA -0.241 60.923 61.300 -0.226 0.000 1.180 47 I CB 1.283 38.942 38.000 -0.567 0.000 1.340 47 I HN 0.609 nan 8.210 nan 0.000 0.455 48 Y N 6.207 126.532 120.300 0.042 0.000 2.364 48 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 48 Y C -0.204 175.798 175.900 0.170 0.000 0.975 48 Y CA -0.604 57.553 58.100 0.094 0.000 1.089 48 Y CB 1.745 40.236 38.460 0.051 0.000 1.192 48 Y HN 0.284 nan 8.280 nan 0.000 0.454 49 I N 3.496 124.272 120.570 0.343 0.000 2.533 49 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 49 I C -0.618 175.664 176.117 0.275 0.000 1.056 49 I CA -0.997 60.473 61.300 0.283 0.000 1.057 49 I CB 2.247 40.371 38.000 0.207 0.000 1.240 49 I HN 0.460 nan 8.210 nan 0.000 0.423 50 R N 3.755 124.345 120.500 0.149 0.000 2.229 50 R HA 0.472 4.812 4.340 -0.000 0.000 0.332 50 R C -0.825 175.423 176.300 -0.087 0.000 0.989 50 R CA -0.070 55.969 56.100 -0.101 0.000 0.842 50 R CB 1.317 31.479 30.300 -0.230 0.000 1.119 50 R HN 0.688 nan 8.270 nan 0.000 0.456 51 T N 2.268 116.775 114.554 -0.078 0.000 2.856 51 T HA 0.485 4.835 4.350 -0.000 0.000 0.283 51 T C 0.680 175.373 174.700 -0.011 0.000 1.008 51 T CA -0.204 61.873 62.100 -0.038 0.000 0.997 51 T CB 1.679 70.530 68.868 -0.027 0.000 0.992 51 T HN 0.690 nan 8.240 nan 0.000 0.454 52 A N 3.088 125.903 122.820 -0.009 0.000 2.081 52 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 52 A C 1.458 179.037 177.584 -0.008 0.000 1.158 52 A CA 0.384 52.428 52.037 0.012 0.000 0.724 52 A CB -0.011 18.995 19.000 0.009 0.000 0.826 52 A HN 0.805 nan 8.150 nan 0.000 0.463 53 E N 0.690 120.871 120.200 -0.031 0.000 2.296 53 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 53 E C 1.528 178.113 176.600 -0.024 0.000 1.143 53 E CA 0.400 56.775 56.400 -0.041 0.000 1.145 53 E CB -0.338 29.309 29.700 -0.089 0.000 1.215 53 E HN 0.540 nan 8.360 nan 0.000 0.447 54 G N 2.146 110.942 108.800 -0.006 0.000 2.469 54 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 54 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 54 G C 1.485 176.418 174.900 0.055 0.000 1.150 54 G CA 0.460 45.569 45.100 0.015 0.000 0.763 54 G HN 0.258 nan 8.290 nan 0.000 0.561 55 N N 0.446 119.171 118.700 0.041 0.000 2.106 55 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 55 N C 2.009 177.573 175.510 0.090 0.000 1.029 55 N CA 1.042 54.139 53.050 0.078 0.000 0.848 55 N CB -0.387 38.126 38.487 0.042 0.000 1.007 55 N HN 0.375 nan 8.380 nan 0.000 0.423 56 K N 0.909 121.333 120.400 0.040 0.000 2.032 56 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 56 K C 1.878 178.489 176.600 0.019 0.000 1.048 56 K CA 0.844 57.142 56.287 0.019 0.000 0.927 56 K CB -0.035 32.458 32.500 -0.012 0.000 0.712 56 K HN 0.024 nan 8.250 nan 0.000 0.441 57 L N 0.256 121.487 121.223 0.013 0.000 2.017 57 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 57 L C 2.440 179.347 176.870 0.062 0.000 1.073 57 L CA 1.596 56.443 54.840 0.011 0.000 0.745 57 L CB -1.054 40.998 42.059 -0.010 0.000 0.894 57 L HN 0.224 nan 8.230 nan 0.000 0.432 58 F N 0.326 120.259 119.950 -0.028 0.000 2.234 58 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 58 F C 1.715 177.507 175.800 -0.013 0.000 1.087 58 F CA 0.227 58.216 58.000 -0.018 0.000 1.340 58 F CB 0.154 39.154 39.000 -0.001 0.000 1.031 58 F HN -0.038 nan 8.300 nan 0.000 0.500 62 L N 0.703 121.846 121.223 -0.134 0.000 2.417 62 L HA 0.263 4.603 4.340 -0.000 0.000 0.268 62 L C 1.208 177.992 176.870 -0.144 0.000 1.158 62 L CA -0.247 54.538 54.840 -0.093 0.000 0.819 62 L CB 0.542 42.573 42.059 -0.048 0.000 1.112 62 L HN 0.133 nan 8.230 nan 0.000 0.458 63 N N 1.132 119.793 118.700 -0.065 0.000 2.492 63 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 63 N C 0.963 176.450 175.510 -0.039 0.000 1.215 63 N CA -0.037 53.002 53.050 -0.019 0.000 0.923 63 N CB 0.698 39.199 38.487 0.024 0.000 1.092 63 N HN 0.543 nan 8.380 nan 0.000 0.448 64 H N 0.833 119.915 119.070 0.021 0.000 2.457 64 H HA -0.042 4.514 4.556 -0.000 0.000 0.294 64 H C -0.374 174.975 175.328 0.036 0.000 1.064 64 H CA 0.741 56.810 56.048 0.035 0.000 1.330 64 H CB 0.360 30.142 29.762 0.034 0.000 1.395 64 H HN 0.542 nan 8.280 nan 0.000 0.541 65 D N 2.052 122.533 120.400 0.135 0.000 2.371 65 D HA 0.143 4.783 4.640 -0.000 0.000 0.256 65 D C 0.494 176.833 176.300 0.064 0.000 1.193 65 D CA 0.169 54.220 54.000 0.084 0.000 0.881 65 D CB 1.671 42.509 40.800 0.063 0.000 1.143 65 D HN 0.065 nan 8.370 nan 0.000 0.473 66 V N -0.283 119.670 119.914 0.065 0.000 3.141 66 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 66 V C -0.614 175.521 176.094 0.069 0.000 1.157 66 V CA -1.109 61.231 62.300 0.066 0.000 1.041 66 V CB 1.970 33.847 31.823 0.090 0.000 1.071 66 V HN 0.296 nan 8.190 nan 0.000 0.441 67 L N 2.003 123.265 121.223 0.065 0.000 2.317 67 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 67 L C -1.037 175.903 176.870 0.117 0.000 1.024 67 L CA -0.280 54.601 54.840 0.068 0.000 0.810 67 L CB 1.799 43.870 42.059 0.019 0.000 1.240 67 L HN 0.794 nan 8.230 nan 0.000 0.427 68 F N 3.135 123.067 119.950 -0.029 0.000 2.507 68 F HA 0.514 5.041 4.527 -0.000 0.000 0.325 68 F C -0.349 175.415 175.800 -0.060 0.000 1.116 68 F CA -0.224 57.740 58.000 -0.060 0.000 0.930 68 F CB 1.507 40.448 39.000 -0.098 0.000 1.146 68 F HN 0.401 nan 8.300 nan 0.000 0.447 69 E N 4.410 124.084 120.200 -0.877 0.000 2.293 69 E HA 0.756 5.106 4.350 -0.000 0.000 0.270 69 E C -1.963 174.185 176.600 -0.752 0.000 0.879 69 E CA -0.872 55.176 56.400 -0.587 0.000 0.756 69 E CB 2.160 31.687 29.700 -0.289 0.000 1.208 69 E HN 0.881 nan 8.360 nan 0.000 0.428 70 A N 2.967 125.596 122.820 -0.319 0.000 2.572 70 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 70 A C -1.593 175.969 177.584 -0.036 0.000 1.072 70 A CA -0.536 51.437 52.037 -0.107 0.000 0.691 70 A CB 1.494 20.591 19.000 0.162 0.000 1.291 70 A HN 0.727 nan 8.150 nan 0.000 0.404 71 D N -0.464 119.745 120.400 -0.319 0.000 2.671 71 D HA 0.665 5.305 4.640 -0.000 0.000 0.273 71 D C -0.858 174.845 176.300 -0.995 0.000 1.264 71 D CA -0.391 53.143 54.000 -0.777 0.000 0.788 71 D CB 1.091 41.659 40.800 -0.387 0.000 1.324 71 D HN 0.616 nan 8.370 nan 0.000 0.424 72 E N -0.264 119.219 120.200 -1.195 0.000 2.378 72 E HA 0.490 4.840 4.350 -0.000 0.000 0.283 72 E C -1.984 174.308 176.600 -0.513 0.000 0.979 72 E CA -0.918 55.023 56.400 -0.765 0.000 0.795 72 E CB 2.228 31.505 29.700 -0.705 0.000 1.221 72 E HN 0.348 nan 8.360 nan 0.000 0.428 73 V N 4.330 124.090 119.914 -0.256 0.000 2.376 73 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 73 V C -0.456 175.600 176.094 -0.063 0.000 1.015 73 V CA -0.508 61.709 62.300 -0.137 0.000 0.834 73 V CB 1.449 33.199 31.823 -0.121 0.000 1.001 73 V HN 0.531 nan 8.190 nan 0.000 0.428 74 K N 3.208 123.604 120.400 -0.006 0.000 2.561 74 K HA 0.353 4.673 4.320 -0.000 0.000 0.254 74 K C -1.257 175.375 176.600 0.053 0.000 0.942 74 K CA -0.543 55.762 56.287 0.030 0.000 0.818 74 K CB 1.610 34.145 32.500 0.059 0.000 1.306 74 K HN 0.608 nan 8.250 nan 0.000 0.435 75 D N 2.848 123.273 120.400 0.040 0.000 2.705 75 D HA -0.164 4.476 4.640 -0.000 0.000 0.240 75 D C 0.573 176.901 176.300 0.048 0.000 1.137 75 D CA 1.889 55.915 54.000 0.043 0.000 0.677 75 D CB -1.328 39.502 40.800 0.051 0.000 1.049 75 D HN 1.091 nan 8.370 nan 0.000 0.427 76 G N -0.715 108.109 108.800 0.039 0.000 2.233 76 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.270 76 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.270 76 G C 0.277 175.218 174.900 0.069 0.000 1.011 76 G CA 1.039 46.166 45.100 0.044 0.000 0.762 76 G HN 0.548 nan 8.290 nan 0.000 0.511 77 K N -0.241 120.210 120.400 0.085 0.000 2.482 77 K HA 0.793 5.113 4.320 -0.000 0.000 0.251 77 K C -0.247 176.439 176.600 0.143 0.000 0.936 77 K CA 0.263 56.630 56.287 0.134 0.000 0.791 77 K CB 1.787 34.375 32.500 0.146 0.000 1.213 77 K HN 0.822 nan 8.250 nan 0.000 0.428 78 A N 3.636 126.575 122.820 0.198 0.000 2.413 78 A HA 0.902 5.222 4.320 -0.000 0.000 0.307 78 A C -1.707 176.096 177.584 0.366 0.000 1.087 78 A CA -0.755 51.362 52.037 0.133 0.000 0.750 78 A CB 0.945 19.951 19.000 0.008 0.000 1.296 78 A HN 0.718 nan 8.150 nan 0.000 0.423 79 W N 0.416 121.843 121.300 0.211 0.000 3.118 79 W HA 0.713 5.373 4.660 -0.000 0.000 0.328 79 W C -1.063 175.565 176.519 0.181 0.000 1.239 79 W CA -0.378 57.117 57.345 0.251 0.000 1.176 79 W CB 1.064 30.612 29.460 0.146 0.000 1.433 79 W HN 1.198 nan 8.180 nan 0.000 0.562 80 S N 0.657 116.713 115.700 0.593 0.000 2.541 80 S HA 0.764 5.234 4.470 -0.000 0.000 0.280 80 S C -1.670 173.215 174.600 0.474 0.000 1.112 80 S CA -0.726 57.717 58.200 0.404 0.000 0.925 80 S CB 2.136 65.463 63.200 0.212 0.000 1.067 80 S HN 0.499 nan 8.310 nan 0.000 0.479 81 V N 2.382 122.541 119.914 0.410 0.000 2.531 81 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 81 V C -0.835 175.349 176.094 0.149 0.000 1.034 81 V CA -0.597 61.861 62.300 0.264 0.000 0.865 81 V CB 1.796 33.775 31.823 0.259 0.000 0.995 81 V HN 0.876 nan 8.190 nan 0.000 0.424 82 V N 5.577 125.558 119.914 0.112 0.000 2.448 82 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 82 V C -0.409 175.742 176.094 0.096 0.000 1.025 82 V CA -0.552 61.791 62.300 0.070 0.000 0.859 82 V CB 2.095 33.947 31.823 0.049 0.000 0.988 82 V HN 0.602 nan 8.190 nan 0.000 0.431 83 V N 5.540 125.530 119.914 0.126 0.000 2.540 83 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 83 V C -0.085 176.070 176.094 0.102 0.000 1.035 83 V CA -0.883 61.494 62.300 0.128 0.000 0.873 83 V CB 2.116 34.048 31.823 0.181 0.000 0.992 83 V HN 0.801 nan 8.190 nan 0.000 0.428 84 R N 2.743 123.284 120.500 0.067 0.000 2.255 84 R HA 0.813 5.153 4.340 -0.000 0.000 0.326 84 R C -0.357 175.970 176.300 0.046 0.000 0.986 84 R CA -0.092 56.040 56.100 0.053 0.000 0.847 84 R CB 1.661 31.984 30.300 0.039 0.000 1.111 84 R HN 0.894 nan 8.270 nan 0.000 0.452 85 A N 1.349 124.199 122.820 0.049 0.000 2.587 85 A HA 0.542 4.862 4.320 -0.000 0.000 0.293 85 A C -0.697 176.913 177.584 0.044 0.000 1.087 85 A CA -0.872 51.184 52.037 0.032 0.000 0.692 85 A CB 1.721 20.730 19.000 0.014 0.000 1.291 85 A HN 0.623 nan 8.150 nan 0.000 0.407 86 T N -0.153 114.423 114.554 0.037 0.000 2.767 86 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 86 T C 0.085 174.823 174.700 0.063 0.000 0.963 86 T CA 0.172 62.311 62.100 0.066 0.000 1.019 86 T CB 1.211 70.111 68.868 0.053 0.000 0.923 86 T HN 1.687 nan 8.240 nan 0.000 0.468 87 A N 3.507 126.387 122.820 0.100 0.000 2.303 87 A HA 0.751 5.071 4.320 -0.000 0.000 0.317 87 A C 0.078 177.756 177.584 0.156 0.000 1.149 87 A CA -0.911 51.180 52.037 0.090 0.000 0.822 87 A CB 0.656 19.706 19.000 0.083 0.000 1.131 87 A HN 1.015 nan 8.150 nan 0.000 0.493 88 E N 1.914 122.190 120.200 0.127 0.000 2.352 88 E HA 0.441 4.791 4.350 -0.000 0.000 0.280 88 E C -1.403 175.279 176.600 0.136 0.000 0.930 88 E CA -0.911 55.592 56.400 0.172 0.000 0.765 88 E CB 0.963 30.744 29.700 0.136 0.000 1.219 88 E HN 0.346 nan 8.360 nan 0.000 0.434 89 I N 2.201 122.861 120.570 0.150 0.000 2.556 89 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 89 I C 0.333 176.505 176.117 0.092 0.000 1.114 89 I CA -0.559 60.802 61.300 0.101 0.000 1.418 89 I CB 1.068 39.073 38.000 0.009 0.000 1.394 89 I HN 0.452 nan 8.210 nan 0.000 0.552 90 V N 7.821 127.819 119.914 0.141 0.000 2.439 90 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 90 V C 1.383 177.540 176.094 0.104 0.000 1.040 90 V CA 0.162 62.556 62.300 0.157 0.000 1.002 90 V CB 0.519 32.504 31.823 0.270 0.000 1.000 90 V HN 0.998 nan 8.190 nan 0.000 0.477 91 R N 4.823 125.360 120.500 0.060 0.000 2.103 91 R HA 0.202 4.542 4.340 -0.000 0.000 0.212 91 R C 1.078 177.396 176.300 0.030 0.000 1.107 91 R CA 0.450 56.562 56.100 0.020 0.000 1.025 91 R CB -0.313 29.984 30.300 -0.005 0.000 0.929 91 R HN 0.651 nan 8.270 nan 0.000 0.456 92 K N 1.495 121.919 120.400 0.040 0.000 2.451 92 K HA 0.130 4.450 4.320 -0.000 0.000 0.280 92 K C 0.633 177.262 176.600 0.048 0.000 1.020 92 K CA -0.261 56.047 56.287 0.035 0.000 1.008 92 K CB 0.903 33.422 32.500 0.032 0.000 0.917 92 K HN 0.059 nan 8.250 nan 0.000 0.478 93 L N 2.980 124.224 121.223 0.035 0.000 2.131 93 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 93 L C 2.183 179.082 176.870 0.049 0.000 1.092 93 L CA 1.661 56.526 54.840 0.040 0.000 0.759 93 L CB -0.578 41.495 42.059 0.023 0.000 0.903 93 L HN 0.786 nan 8.230 nan 0.000 0.435 94 D N -0.359 120.065 120.400 0.040 0.000 2.144 94 D HA -0.227 4.413 4.640 -0.000 0.000 0.200 94 D C 1.647 177.988 176.300 0.068 0.000 0.978 94 D CA 1.358 55.383 54.000 0.042 0.000 0.833 94 D CB -0.203 40.607 40.800 0.016 0.000 0.961 94 D HN 0.465 nan 8.370 nan 0.000 0.470 95 E N 0.323 120.565 120.200 0.069 0.000 2.072 95 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 95 E C 2.529 179.195 176.600 0.109 0.000 0.982 95 E CA 0.471 56.932 56.400 0.102 0.000 0.803 95 E CB 0.035 29.797 29.700 0.103 0.000 0.755 95 E HN 0.373 nan 8.360 nan 0.000 0.453 96 I N 1.260 121.902 120.570 0.120 0.000 2.226 96 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 96 I C 2.592 178.778 176.117 0.115 0.000 1.100 96 I CA 0.914 62.316 61.300 0.171 0.000 1.374 96 I CB -0.349 37.775 38.000 0.207 0.000 1.057 96 I HN 0.075 nan 8.210 nan 0.000 0.413 97 A N 0.318 123.194 122.820 0.094 0.000 1.883 97 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 97 A C 2.320 179.920 177.584 0.027 0.000 1.186 97 A CA 1.761 53.840 52.037 0.071 0.000 0.624 97 A CB -1.117 17.923 19.000 0.066 0.000 0.822 97 A HN 0.529 nan 8.150 nan 0.000 0.444 98 Y N 0.597 120.842 120.300 -0.091 0.000 2.181 98 Y HA -0.074 4.476 4.550 -0.000 0.000 0.288 98 Y C 2.627 178.355 175.900 -0.288 0.000 1.146 98 Y CA 1.192 59.200 58.100 -0.153 0.000 1.164 98 Y CB -0.524 37.853 38.460 -0.137 0.000 0.982 98 Y HN 0.305 nan 8.280 nan 0.000 0.515 99 A N 0.029 122.589 122.820 -0.433 0.000 1.972 99 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 99 A C 1.893 179.064 177.584 -0.688 0.000 1.169 99 A CA 1.912 53.406 52.037 -0.905 0.000 0.635 99 A CB -0.758 17.355 19.000 -1.479 0.000 0.810 99 A HN 0.556 nan 8.150 nan 0.000 0.446 100 D N -0.291 119.946 120.400 -0.272 0.000 2.218 100 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 100 D C 2.125 178.351 176.300 -0.123 0.000 0.976 100 D CA 1.849 55.845 54.000 -0.008 0.000 0.853 100 D CB -0.479 40.398 40.800 0.128 0.000 0.939 100 D HN 0.667 nan 8.370 nan 0.000 0.481 101 T N -1.490 112.911 114.554 -0.255 0.000 3.055 101 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 101 T C 1.231 175.752 174.700 -0.299 0.000 1.111 101 T CA -0.003 61.941 62.100 -0.260 0.000 1.118 101 T CB -0.192 68.496 68.868 -0.300 0.000 0.909 101 T HN -0.004 nan 8.240 nan 0.000 0.501 102 L N 1.775 122.767 121.223 -0.386 0.000 2.397 102 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 102 L C 1.191 177.948 176.870 -0.189 0.000 1.148 102 L CA -0.282 54.361 54.840 -0.327 0.000 0.825 102 L CB 0.111 41.917 42.059 -0.421 0.000 1.117 102 L HN 0.292 nan 8.230 nan 0.000 0.456 103 E N 4.409 124.522 120.200 -0.145 0.000 2.323 103 E HA 0.274 4.624 4.350 -0.000 0.000 0.313 103 E C -0.668 175.881 176.600 -0.086 0.000 1.236 103 E CA -0.167 56.173 56.400 -0.100 0.000 1.333 103 E CB -0.220 29.430 29.700 -0.085 0.000 1.138 103 E HN 0.379 nan 8.360 nan 0.000 0.492 104 L N 0.583 121.763 121.223 -0.073 0.000 2.325 104 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 104 L C 0.520 177.361 176.870 -0.048 0.000 1.004 104 L CA -0.643 54.170 54.840 -0.045 0.000 0.823 104 L CB 1.338 43.400 42.059 0.004 0.000 1.236 104 L HN 0.366 nan 8.230 nan 0.000 0.415 112 K N 1.595 121.997 120.400 0.004 0.000 2.156 112 K HA 0.633 4.953 4.320 -0.000 0.000 0.271 112 K C -1.069 175.508 176.600 -0.038 0.000 0.995 112 K CA -0.260 55.955 56.287 -0.119 0.000 0.890 112 K CB 0.775 33.218 32.500 -0.096 0.000 1.073 112 K HN 0.094 nan 8.250 nan 0.000 0.454 113 Y N -0.659 119.579 120.300 -0.103 0.000 2.689 113 Y HA 0.578 5.128 4.550 -0.000 0.000 0.333 113 Y C -1.181 174.603 175.900 -0.193 0.000 1.208 113 Y CA -1.377 56.627 58.100 -0.160 0.000 1.055 113 Y CB 1.191 39.515 38.460 -0.228 0.000 1.304 113 Y HN 0.528 nan 8.280 nan 0.000 0.455 114 N N -0.709 118.007 118.700 0.027 0.000 2.405 114 N HA 0.514 5.254 4.740 -0.000 0.000 0.285 114 N C -2.231 173.217 175.510 -0.102 0.000 1.262 114 N CA -0.892 52.146 53.050 -0.019 0.000 0.773 114 N CB 1.646 40.135 38.487 0.004 0.000 1.490 114 N HN 0.570 nan 8.380 nan 0.000 0.486 115 Y N -0.166 120.250 120.300 0.193 0.000 2.341 115 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 115 Y C -0.328 175.659 175.900 0.144 0.000 1.014 115 Y CA -0.824 57.391 58.100 0.193 0.000 1.111 115 Y CB 1.239 39.854 38.460 0.258 0.000 1.194 115 Y HN 0.105 nan 8.280 nan 0.000 0.462 116 V N 4.661 124.737 119.914 0.271 0.000 2.370 116 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 116 V C -0.169 175.974 176.094 0.082 0.000 1.029 116 V CA -1.004 61.389 62.300 0.156 0.000 0.870 116 V CB 1.245 33.136 31.823 0.113 0.000 0.984 116 V HN 0.671 nan 8.190 nan 0.000 0.451 117 R N 5.336 125.824 120.500 -0.020 0.000 2.229 117 R HA 0.592 4.932 4.340 -0.000 0.000 0.328 117 R C -1.028 175.162 176.300 -0.183 0.000 1.009 117 R CA -0.408 55.522 56.100 -0.282 0.000 0.864 117 R CB 0.763 30.856 30.300 -0.344 0.000 1.085 117 R HN 0.712 nan 8.270 nan 0.000 0.453 118 I N 5.699 126.125 120.570 -0.240 0.000 2.330 118 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 118 I C -0.652 175.357 176.117 -0.179 0.000 1.025 118 I CA -0.888 60.316 61.300 -0.160 0.000 1.197 118 I CB 1.819 39.712 38.000 -0.178 0.000 1.358 118 I HN 0.382 nan 8.210 nan 0.000 0.467 119 V N 9.117 128.966 119.914 -0.108 0.000 2.348 119 V HA 0.262 4.382 4.120 -0.000 0.000 0.270 119 V C -2.118 173.948 176.094 -0.047 0.000 1.037 119 V CA -1.781 60.469 62.300 -0.083 0.000 0.872 119 V CB 0.906 32.696 31.823 -0.056 0.000 1.002 119 V HN 0.524 nan 8.190 nan 0.000 0.464 120 P HA 0.216 nan 4.420 nan 0.000 0.271 120 P C 0.143 177.441 177.300 -0.003 0.000 1.216 120 P CA -0.010 63.082 63.100 -0.015 0.000 0.771 120 P CB 0.695 32.388 31.700 -0.011 0.000 0.864 121 N N 1.268 119.973 118.700 0.009 0.000 2.499 121 N HA 0.016 4.756 4.740 -0.000 0.000 0.182 121 N C 0.158 175.676 175.510 0.014 0.000 1.034 121 N CA 0.662 53.718 53.050 0.010 0.000 0.882 121 N CB 0.460 38.956 38.487 0.014 0.000 1.125 121 N HN 0.524 nan 8.380 nan 0.000 0.436 122 E N 0.347 120.560 120.200 0.021 0.000 2.292 122 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 122 E C -1.478 175.142 176.600 0.033 0.000 0.881 122 E CA -0.402 56.012 56.400 0.023 0.000 0.754 122 E CB 1.798 31.512 29.700 0.024 0.000 1.201 122 E HN -0.050 nan 8.360 nan 0.000 0.425 123 I N 2.937 123.526 120.570 0.032 0.000 2.447 123 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 123 I C -0.758 175.384 176.117 0.041 0.000 1.023 123 I CA -0.651 60.676 61.300 0.044 0.000 1.083 123 I CB 2.279 40.302 38.000 0.038 0.000 1.245 123 I HN 0.381 nan 8.210 nan 0.000 0.434 124 T N 4.230 118.816 114.554 0.055 0.000 2.809 124 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 124 T C -0.003 174.741 174.700 0.074 0.000 0.992 124 T CA -0.700 61.432 62.100 0.053 0.000 0.957 124 T CB 1.700 70.600 68.868 0.053 0.000 0.942 124 T HN 0.813 nan 8.240 nan 0.000 0.439 125 G N 2.689 111.525 108.800 0.060 0.000 2.617 125 G HA2 0.703 4.663 3.960 -0.000 0.000 0.306 125 G HA3 0.703 4.663 3.960 -0.000 0.000 0.306 125 G C -1.112 173.823 174.900 0.059 0.000 1.360 125 G CA -0.787 44.362 45.100 0.082 0.000 0.983 125 G HN 0.399 nan 8.290 nan 0.000 0.496 126 R N 0.918 121.486 120.500 0.114 0.000 2.628 126 R HA 0.465 4.805 4.340 -0.000 0.000 0.288 126 R C -1.107 175.210 176.300 0.029 0.000 0.980 126 R CA -0.790 55.297 56.100 -0.022 0.000 0.891 126 R CB 2.763 33.045 30.300 -0.031 0.000 1.188 126 R HN 0.728 nan 8.270 nan 0.000 0.450 127 E N 2.393 122.485 120.200 -0.180 0.000 2.199 127 E HA 0.487 4.837 4.350 -0.000 0.000 0.269 127 E C -1.252 175.174 176.600 -0.290 0.000 0.899 127 E CA -0.549 55.849 56.400 -0.003 0.000 0.772 127 E CB 1.169 30.890 29.700 0.035 0.000 1.155 127 E HN 0.282 nan 8.360 nan 0.000 0.408 128 F N 1.598 121.615 119.950 0.112 0.000 2.477 128 F HA 0.264 4.791 4.527 -0.000 0.000 0.335 128 F C 0.145 175.980 175.800 0.059 0.000 1.130 128 F CA -0.678 57.363 58.000 0.067 0.000 0.948 128 F CB 2.221 41.250 39.000 0.048 0.000 1.154 128 F HN 0.199 nan 8.300 nan 0.000 0.439 129 T N 5.439 120.098 114.554 0.175 0.000 2.727 129 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 129 T C 0.382 175.160 174.700 0.129 0.000 0.915 129 T CA -0.325 61.850 62.100 0.124 0.000 1.066 129 T CB -0.041 68.871 68.868 0.074 0.000 0.891 129 T HN 0.291 nan 8.240 nan 0.000 0.516 130 L N 2.152 123.441 121.223 0.109 0.000 2.468 130 L HA 0.533 4.873 4.340 -0.000 0.000 0.254 130 L C 1.475 178.376 176.870 0.052 0.000 1.171 130 L CA -0.944 53.942 54.840 0.077 0.000 0.809 130 L CB 0.192 42.280 42.059 0.048 0.000 1.155 130 L HN 0.616 nan 8.230 nan 0.000 0.473 131 G N -0.067 108.755 108.800 0.036 0.000 2.606 131 G HA2 0.117 4.077 3.960 -0.000 0.000 0.252 131 G HA3 0.117 4.077 3.960 -0.000 0.000 0.252 131 G C -0.155 174.756 174.900 0.020 0.000 1.206 131 G CA -0.380 44.736 45.100 0.026 0.000 0.861 131 G HN 0.734 nan 8.290 nan 0.000 0.561 132 E N 0.000 120.210 120.200 0.017 0.000 2.725 132 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 132 E CA 0.000 56.408 56.400 0.014 0.000 0.976 132 E CB 0.000 29.707 29.700 0.012 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440