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 3etm_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRTLVLIKPD AFERSLVAEI MGRIEKKNFK IVSMKFWSKA PRNLIEQHYK DATA SEQUENCE EHSEQSYFND LCDFMVSGPI ISIVYEGTDA ISKIRRLQGN TNPLASAPGT DATA SEQUENCE IRGDLANDIG ENLIHASDSE DSAVDEISIW FPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.039 176.000 0.066 0.000 1.003 2 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 2 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 3 R N 0.373 120.903 120.500 0.050 0.000 2.670 3 R HA 0.747 5.087 4.340 0.000 0.000 0.289 3 R C -0.860 175.467 176.300 0.044 0.000 0.965 3 R CA -0.631 55.496 56.100 0.046 0.000 0.899 3 R CB 2.382 32.697 30.300 0.026 0.000 1.173 3 R HN 0.498 nan 8.270 nan 0.000 0.456 4 T N 2.004 116.587 114.554 0.048 0.000 2.907 4 T HA 0.360 4.710 4.350 0.000 0.000 0.292 4 T C -1.382 173.378 174.700 0.099 0.000 1.043 4 T CA -0.713 61.422 62.100 0.057 0.000 1.003 4 T CB 1.227 70.094 68.868 -0.001 0.000 1.084 4 T HN 0.232 nan 8.240 nan 0.000 0.483 5 L N 5.337 126.646 121.223 0.144 0.000 2.272 5 L HA 0.710 5.050 4.340 0.000 0.000 0.289 5 L C -1.174 175.818 176.870 0.204 0.000 1.032 5 L CA -0.397 54.555 54.840 0.187 0.000 0.810 5 L CB 0.923 43.144 42.059 0.270 0.000 1.205 5 L HN 0.473 nan 8.230 nan 0.000 0.422 6 V N 6.394 126.404 119.914 0.160 0.000 2.555 6 V HA 0.490 4.610 4.120 0.000 0.000 0.302 6 V C 0.013 176.123 176.094 0.026 0.000 1.038 6 V CA -0.666 61.729 62.300 0.159 0.000 0.887 6 V CB 2.278 34.258 31.823 0.261 0.000 0.991 6 V HN 0.621 nan 8.190 nan 0.000 0.434 7 L N 5.205 126.426 121.223 -0.002 0.000 2.313 7 L HA 0.560 4.900 4.340 0.000 0.000 0.283 7 L C -0.695 176.164 176.870 -0.019 0.000 1.013 7 L CA -0.753 53.982 54.840 -0.176 0.000 0.816 7 L CB 1.784 43.596 42.059 -0.411 0.000 1.236 7 L HN 0.379 nan 8.230 nan 0.000 0.419 8 I N 3.357 123.934 120.570 0.012 0.000 2.379 8 I HA 0.211 4.381 4.170 0.000 0.000 0.290 8 I C 0.499 176.690 176.117 0.123 0.000 1.063 8 I CA -0.173 61.171 61.300 0.074 0.000 1.351 8 I CB 0.517 38.561 38.000 0.072 0.000 1.410 8 I HN 0.591 nan 8.210 nan 0.000 0.505 9 K N 7.678 128.143 120.400 0.109 0.000 2.090 9 K HA 0.295 4.615 4.320 0.000 0.000 0.250 9 K C -1.508 175.179 176.600 0.146 0.000 1.004 9 K CA -1.371 54.954 56.287 0.062 0.000 0.919 9 K CB 0.489 33.068 32.500 0.131 0.000 1.045 9 K HN 0.178 nan 8.250 nan 0.000 0.471 10 P HA -0.214 nan 4.420 nan 0.000 0.218 10 P C 0.482 177.916 177.300 0.223 0.000 1.148 10 P CA 1.350 64.460 63.100 0.016 0.000 0.822 10 P CB 0.058 31.571 31.700 -0.312 0.000 0.784 11 D N -0.189 120.397 120.400 0.311 0.000 2.178 11 D HA -0.138 4.502 4.640 0.000 0.000 0.201 11 D C 1.755 178.174 176.300 0.199 0.000 0.980 11 D CA 1.450 55.642 54.000 0.321 0.000 0.842 11 D CB -1.060 39.958 40.800 0.362 0.000 0.948 11 D HN 0.119 nan 8.370 nan 0.000 0.472 12 A N 0.271 123.190 122.820 0.165 0.000 1.902 12 A HA -0.066 4.254 4.320 0.000 0.000 0.217 12 A C 2.095 179.656 177.584 -0.039 0.000 1.181 12 A CA 1.009 53.058 52.037 0.020 0.000 0.623 12 A CB -1.083 17.873 19.000 -0.073 0.000 0.818 12 A HN 0.194 nan 8.150 nan 0.000 0.443 13 F N -0.128 119.862 119.950 0.067 0.000 2.102 13 F HA -0.128 4.400 4.527 0.000 0.000 0.298 13 F C 2.391 178.229 175.800 0.064 0.000 1.105 13 F CA 1.696 59.739 58.000 0.072 0.000 1.239 13 F CB -0.482 38.567 39.000 0.081 0.000 0.991 13 F HN 0.301 nan 8.300 nan 0.000 0.474 14 E N 0.752 121.103 120.200 0.252 0.000 2.118 14 E HA -0.181 4.169 4.350 0.000 0.000 0.195 14 E C 1.717 178.382 176.600 0.108 0.000 0.992 14 E CA 1.460 57.957 56.400 0.162 0.000 0.804 14 E CB -0.123 29.668 29.700 0.152 0.000 0.741 14 E HN 0.272 nan 8.360 nan 0.000 0.458 15 R N -0.623 119.930 120.500 0.089 0.000 2.393 15 R HA 0.257 4.597 4.340 0.000 0.000 0.244 15 R C -0.194 176.122 176.300 0.027 0.000 0.920 15 R CA 0.599 56.730 56.100 0.052 0.000 1.076 15 R CB 0.385 30.712 30.300 0.045 0.000 1.119 15 R HN -0.047 nan 8.270 nan 0.000 0.524 16 S N 0.749 116.463 115.700 0.023 0.000 3.706 16 S HA -0.128 4.342 4.470 0.000 0.000 0.363 16 S C 0.331 174.909 174.600 -0.037 0.000 0.999 16 S CA 0.422 58.618 58.200 -0.006 0.000 1.143 16 S CB -1.211 61.996 63.200 0.012 0.000 0.902 16 S HN 0.412 nan 8.310 nan 0.000 0.476 17 L N -0.539 120.644 121.223 -0.067 0.000 2.959 17 L HA 0.186 4.526 4.340 0.000 0.000 0.259 17 L C 1.731 178.536 176.870 -0.109 0.000 1.185 17 L CA -0.067 54.735 54.840 -0.064 0.000 0.998 17 L CB 0.361 42.400 42.059 -0.034 0.000 1.337 17 L HN 0.329 nan 8.230 nan 0.000 0.555 18 V N 0.522 120.319 119.914 -0.195 0.000 2.270 18 V HA -0.266 3.854 4.120 0.000 0.000 0.245 18 V C 2.704 178.726 176.094 -0.121 0.000 1.043 18 V CA 2.160 64.304 62.300 -0.260 0.000 1.014 18 V CB -0.535 31.008 31.823 -0.468 0.000 0.645 18 V HN 0.545 nan 8.190 nan 0.000 0.447 19 A N 0.033 122.802 122.820 -0.085 0.000 1.902 19 A HA -0.251 4.069 4.320 0.000 0.000 0.217 19 A C 2.178 179.750 177.584 -0.021 0.000 1.181 19 A CA 2.014 54.029 52.037 -0.036 0.000 0.623 19 A CB -0.550 18.434 19.000 -0.026 0.000 0.818 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 E N 0.495 120.678 120.200 -0.029 0.000 2.070 20 E HA -0.200 4.150 4.350 0.000 0.000 0.197 20 E C 1.640 178.232 176.600 -0.013 0.000 1.004 20 E CA 1.987 58.376 56.400 -0.018 0.000 0.805 20 E CB -0.443 29.245 29.700 -0.020 0.000 0.744 20 E HN 0.645 nan 8.360 nan 0.000 0.451 21 I N -0.328 120.231 120.570 -0.019 0.000 2.233 21 I HA -0.239 3.931 4.170 0.000 0.000 0.243 21 I C 2.619 178.741 176.117 0.008 0.000 1.093 21 I CA 1.207 62.501 61.300 -0.010 0.000 1.380 21 I CB -0.282 37.711 38.000 -0.012 0.000 1.067 21 I HN 0.173 nan 8.210 nan 0.000 0.413 22 M N 0.370 119.987 119.600 0.029 0.000 2.149 22 M HA -0.148 4.332 4.480 0.000 0.000 0.261 22 M C 2.341 178.678 176.300 0.062 0.000 1.064 22 M CA 2.033 57.384 55.300 0.085 0.000 1.102 22 M CB -0.823 31.836 32.600 0.100 0.000 1.369 22 M HN 0.402 nan 8.290 nan 0.000 0.408 23 G N -0.022 108.797 108.800 0.032 0.000 2.432 23 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 23 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 23 G C 1.608 176.517 174.900 0.014 0.000 1.135 23 G CA 0.540 45.655 45.100 0.025 0.000 0.767 23 G HN 0.391 nan 8.290 nan 0.000 0.550 24 R N -0.250 120.252 120.500 0.003 0.000 2.096 24 R HA 0.065 4.405 4.340 0.000 0.000 0.235 24 R C 2.482 178.779 176.300 -0.005 0.000 1.127 24 R CA 1.071 57.169 56.100 -0.004 0.000 0.968 24 R CB -0.292 30.001 30.300 -0.011 0.000 0.861 24 R HN 0.402 nan 8.270 nan 0.000 0.440 25 I N 0.121 120.670 120.570 -0.035 0.000 2.406 25 I HA -0.181 3.989 4.170 0.000 0.000 0.249 25 I C 2.495 178.625 176.117 0.020 0.000 1.122 25 I CA 0.968 62.219 61.300 -0.082 0.000 1.431 25 I CB -0.240 37.510 38.000 -0.417 0.000 1.087 25 I HN 0.229 nan 8.210 nan 0.000 0.424 26 E N 1.771 121.995 120.200 0.040 0.000 2.077 26 E HA -0.252 4.098 4.350 0.000 0.000 0.193 26 E C 1.999 178.617 176.600 0.031 0.000 0.989 26 E CA 1.330 57.776 56.400 0.076 0.000 0.800 26 E CB 0.116 29.866 29.700 0.084 0.000 0.746 26 E HN 0.374 nan 8.360 nan 0.000 0.452 27 K N 0.115 120.523 120.400 0.014 0.000 2.362 27 K HA -0.128 4.192 4.320 0.000 0.000 0.200 27 K C 1.878 178.457 176.600 -0.035 0.000 1.046 27 K CA 0.881 57.163 56.287 -0.008 0.000 0.952 27 K CB 0.062 32.559 32.500 -0.005 0.000 0.753 27 K HN -0.108 nan 8.250 nan 0.000 0.466 28 K N 0.743 121.123 120.400 -0.034 0.000 2.444 28 K HA -0.027 4.293 4.320 0.000 0.000 0.193 28 K C -0.015 176.402 176.600 -0.305 0.000 1.024 28 K CA 0.378 56.601 56.287 -0.107 0.000 1.077 28 K CB 0.172 32.684 32.500 0.021 0.000 0.833 28 K HN -0.018 nan 8.250 nan 0.000 0.517 29 N N -1.016 117.564 118.700 -0.200 0.000 2.926 29 N HA -0.176 4.564 4.740 0.000 0.000 0.249 29 N C -1.420 173.914 175.510 -0.293 0.000 1.100 29 N CA 0.436 53.356 53.050 -0.217 0.000 0.777 29 N CB -1.852 36.495 38.487 -0.232 0.000 1.112 29 N HN 0.168 nan 8.380 nan 0.000 0.552 30 F N 0.935 120.876 119.950 -0.016 0.000 2.384 30 F HA 0.427 4.954 4.527 -0.000 0.000 0.338 30 F C 1.206 177.092 175.800 0.143 0.000 1.103 30 F CA -0.249 57.767 58.000 0.026 0.000 1.157 30 F CB 0.835 39.780 39.000 -0.090 0.000 1.167 30 F HN -0.308 nan 8.300 nan 0.000 0.529 31 K N 3.997 124.618 120.400 0.369 0.000 2.159 31 K HA 0.439 4.759 4.320 0.000 0.000 0.266 31 K C -0.468 176.274 176.600 0.237 0.000 0.975 31 K CA -0.488 55.947 56.287 0.247 0.000 0.865 31 K CB 1.927 34.507 32.500 0.133 0.000 1.087 31 K HN 0.565 nan 8.250 nan 0.000 0.446 32 I N 2.708 123.349 120.570 0.117 0.000 2.533 32 I HA -0.071 4.099 4.170 0.000 0.000 0.284 32 I C 1.377 177.446 176.117 -0.080 0.000 1.109 32 I CA -0.076 61.166 61.300 -0.096 0.000 1.412 32 I CB 0.662 38.593 38.000 -0.113 0.000 1.396 32 I HN 0.284 nan 8.210 nan 0.000 0.543 33 V N 4.454 124.283 119.914 -0.141 0.000 2.922 33 V HA 0.081 4.202 4.120 0.000 0.000 0.242 33 V C 0.571 176.556 176.094 -0.181 0.000 1.094 33 V CA 0.969 63.195 62.300 -0.123 0.000 1.106 33 V CB 0.491 32.246 31.823 -0.113 0.000 0.799 33 V HN 0.799 nan 8.190 nan 0.000 0.474 34 S N -0.256 115.266 115.700 -0.297 0.000 2.579 34 S HA 0.786 5.256 4.470 0.000 0.000 0.272 34 S C -0.814 173.644 174.600 -0.236 0.000 1.141 34 S CA -0.430 57.568 58.200 -0.336 0.000 0.843 34 S CB 2.727 65.471 63.200 -0.762 0.000 1.122 34 S HN 0.257 nan 8.310 nan 0.000 0.468 35 M N 1.858 121.494 119.600 0.060 0.000 2.365 35 M HA 0.519 4.999 4.480 0.000 0.000 0.288 35 M C -2.416 174.085 176.300 0.335 0.000 1.152 35 M CA -0.331 55.104 55.300 0.224 0.000 0.948 35 M CB 1.705 34.346 32.600 0.070 0.000 1.729 35 M HN 0.482 nan 8.290 nan 0.000 0.487 36 K N 3.656 124.258 120.400 0.336 0.000 2.443 36 K HA 0.440 4.760 4.320 0.000 0.000 0.252 36 K C -2.052 174.596 176.600 0.080 0.000 0.933 36 K CA -0.391 55.938 56.287 0.071 0.000 0.792 36 K CB 2.140 34.541 32.500 -0.165 0.000 1.185 36 K HN 0.727 nan 8.250 nan 0.000 0.425 37 F N 3.326 123.190 119.950 -0.144 0.000 2.410 37 F HA 0.410 4.937 4.527 -0.000 0.000 0.349 37 F C -1.187 174.486 175.800 -0.212 0.000 1.117 37 F CA -0.511 57.459 58.000 -0.049 0.000 1.104 37 F CB 0.630 39.624 39.000 -0.010 0.000 1.122 37 F HN 0.378 nan 8.300 nan 0.000 0.483 38 W N 5.516 126.317 121.300 -0.832 0.000 2.362 38 W HA 0.340 5.000 4.660 -0.000 0.000 0.316 38 W C 1.073 176.974 176.519 -1.030 0.000 1.024 38 W CA -0.647 56.298 57.345 -0.666 0.000 1.270 38 W CB 1.395 30.667 29.460 -0.313 0.000 1.273 38 W HN 0.636 nan 8.180 nan 0.000 0.424 39 S N 1.755 117.102 115.700 -0.588 0.000 2.382 39 S HA -0.141 4.329 4.470 0.000 0.000 0.228 39 S C 0.426 174.878 174.600 -0.246 0.000 1.027 39 S CA 1.001 58.973 58.200 -0.381 0.000 0.991 39 S CB -0.232 62.934 63.200 -0.056 0.000 0.823 39 S HN 0.519 nan 8.310 nan 0.000 0.469 40 K N 0.028 120.349 120.400 -0.131 0.000 2.589 40 K HA 0.700 5.020 4.320 0.000 0.000 0.253 40 K C -1.067 175.524 176.600 -0.015 0.000 0.974 40 K CA -0.652 55.573 56.287 -0.102 0.000 0.835 40 K CB 1.477 33.928 32.500 -0.081 0.000 1.272 40 K HN 0.099 nan 8.250 nan 0.000 0.444 41 A N 3.997 126.772 122.820 -0.075 0.000 2.425 41 A HA 0.406 4.726 4.320 0.000 0.000 0.249 41 A C -2.204 175.294 177.584 -0.143 0.000 1.084 41 A CA -1.147 50.803 52.037 -0.144 0.000 0.781 41 A CB -0.441 18.363 19.000 -0.327 0.000 1.019 41 A HN 0.600 nan 8.150 nan 0.000 0.490 42 P HA 0.087 nan 4.420 nan 0.000 0.266 42 P C 0.860 178.057 177.300 -0.172 0.000 1.195 42 P CA -0.173 62.851 63.100 -0.127 0.000 0.768 42 P CB 0.497 32.130 31.700 -0.112 0.000 0.838 43 R N 3.835 124.265 120.500 -0.117 0.000 2.105 43 R HA -0.232 4.108 4.340 0.000 0.000 0.239 43 R C 1.845 178.081 176.300 -0.107 0.000 1.135 43 R CA 1.562 57.599 56.100 -0.106 0.000 0.967 43 R CB -0.401 29.856 30.300 -0.071 0.000 0.861 43 R HN 0.494 nan 8.270 nan 0.000 0.442 44 N N 0.432 119.068 118.700 -0.107 0.000 2.166 44 N HA -0.184 4.556 4.740 0.000 0.000 0.186 44 N C 1.748 177.157 175.510 -0.168 0.000 1.019 44 N CA 1.022 54.013 53.050 -0.098 0.000 0.856 44 N CB 0.017 38.452 38.487 -0.087 0.000 0.993 44 N HN 0.173 nan 8.380 nan 0.000 0.426 45 L N 1.651 122.696 121.223 -0.296 0.000 1.994 45 L HA -0.127 4.213 4.340 0.000 0.000 0.208 45 L C 2.277 178.891 176.870 -0.427 0.000 1.071 45 L CA 1.130 55.653 54.840 -0.527 0.000 0.745 45 L CB -0.726 40.800 42.059 -0.888 0.000 0.892 45 L HN 0.169 nan 8.230 nan 0.000 0.431 46 I N -0.314 120.085 120.570 -0.286 0.000 2.163 46 I HA -0.304 3.866 4.170 0.000 0.000 0.243 46 I C 2.474 178.629 176.117 0.063 0.000 1.085 46 I CA 1.459 62.708 61.300 -0.084 0.000 1.347 46 I CB -1.276 36.691 38.000 -0.055 0.000 1.044 46 I HN 0.424 nan 8.210 nan 0.000 0.408 47 E N -0.004 120.227 120.200 0.052 0.000 2.153 47 E HA -0.232 4.118 4.350 0.000 0.000 0.194 47 E C 2.176 178.907 176.600 0.217 0.000 0.988 47 E CA 0.812 57.354 56.400 0.236 0.000 0.811 47 E CB -0.035 29.799 29.700 0.224 0.000 0.746 47 E HN 0.485 nan 8.360 nan 0.000 0.466 48 Q N -0.131 119.696 119.800 0.046 0.000 2.046 48 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 48 Q C 2.042 178.047 176.000 0.009 0.000 0.975 48 Q CA 1.477 57.279 55.803 -0.002 0.000 0.836 48 Q CB -0.568 28.106 28.738 -0.107 0.000 0.896 48 Q HN 0.452 nan 8.270 nan 0.000 0.428 49 H N -0.619 118.364 119.070 -0.144 0.000 2.352 49 H HA -0.143 4.413 4.556 0.000 0.000 0.299 49 H C 0.392 175.631 175.328 -0.148 0.000 1.097 49 H CA 1.639 57.566 56.048 -0.202 0.000 1.311 49 H CB -0.067 29.518 29.762 -0.296 0.000 1.377 49 H HN 0.237 nan 8.280 nan 0.000 0.504 50 Y N 0.931 121.359 120.300 0.213 0.000 2.756 50 Y HA 0.104 4.654 4.550 0.000 0.000 0.300 50 Y C 1.618 177.752 175.900 0.390 0.000 1.113 50 Y CA -0.522 57.767 58.100 0.315 0.000 1.291 50 Y CB 0.274 38.943 38.460 0.349 0.000 1.175 50 Y HN 0.330 nan 8.280 nan 0.000 0.534 51 K N -0.310 120.274 120.400 0.307 0.000 2.152 51 K HA -0.217 4.103 4.320 0.000 0.000 0.206 51 K C 0.951 177.587 176.600 0.061 0.000 1.048 51 K CA 1.832 58.208 56.287 0.148 0.000 0.933 51 K CB -0.129 32.405 32.500 0.057 0.000 0.721 51 K HN 0.368 nan 8.250 nan 0.000 0.447 52 E N 0.292 120.556 120.200 0.107 0.000 2.409 52 E HA -0.089 4.262 4.350 0.000 0.000 0.198 52 E C 1.014 177.515 176.600 -0.164 0.000 1.024 52 E CA 0.609 56.981 56.400 -0.047 0.000 0.861 52 E CB 0.072 29.725 29.700 -0.080 0.000 0.788 52 E HN 0.490 nan 8.360 nan 0.000 0.521 53 H N -1.461 117.643 119.070 0.057 0.000 2.594 53 H HA 0.123 4.679 4.556 0.000 0.000 0.279 53 H C 1.866 177.012 175.328 -0.303 0.000 1.042 53 H CA 0.632 56.692 56.048 0.020 0.000 1.177 53 H CB 0.678 30.611 29.762 0.286 0.000 1.524 53 H HN 0.152 nan 8.280 nan 0.000 0.537 54 S N 0.800 116.167 115.700 -0.556 0.000 2.419 54 S HA -0.135 4.335 4.470 0.000 0.000 0.235 54 S C 1.415 175.602 174.600 -0.689 0.000 1.019 54 S CA 1.044 58.463 58.200 -1.303 0.000 0.982 54 S CB 0.066 62.731 63.200 -0.893 0.000 0.789 54 S HN 0.230 nan 8.310 nan 0.000 0.490 55 E N 1.050 121.029 120.200 -0.370 0.000 2.479 55 E HA 0.218 4.568 4.350 0.000 0.000 0.193 55 E C 0.103 176.583 176.600 -0.200 0.000 1.049 55 E CA 0.132 56.394 56.400 -0.231 0.000 0.870 55 E CB -0.132 29.470 29.700 -0.164 0.000 0.944 55 E HN 0.617 nan 8.360 nan 0.000 0.492 56 Q N 0.311 119.947 119.800 -0.273 0.000 2.299 56 Q HA 0.120 4.460 4.340 0.000 0.000 0.246 56 Q C 1.363 177.164 176.000 -0.333 0.000 0.935 56 Q CA 0.004 55.571 55.803 -0.393 0.000 0.887 56 Q CB 1.346 29.540 28.738 -0.906 0.000 1.223 56 Q HN 0.107 nan 8.270 nan 0.000 0.439 57 S N 1.163 116.738 115.700 -0.208 0.000 2.442 57 S HA -0.194 4.276 4.470 0.000 0.000 0.236 57 S C 1.412 176.011 174.600 -0.002 0.000 1.007 57 S CA 1.461 59.628 58.200 -0.056 0.000 0.965 57 S CB -0.449 62.764 63.200 0.021 0.000 0.773 57 S HN 0.682 nan 8.310 nan 0.000 0.504 58 Y N -1.176 119.177 120.300 0.088 0.000 2.490 58 Y HA 0.429 4.979 4.550 0.000 0.000 0.281 58 Y C 1.642 177.588 175.900 0.076 0.000 1.174 58 Y CA -1.179 56.953 58.100 0.053 0.000 1.295 58 Y CB -0.951 37.515 38.460 0.010 0.000 1.062 58 Y HN 0.208 nan 8.280 nan 0.000 0.522 59 F N 1.973 121.807 119.950 -0.193 0.000 2.091 59 F HA -0.292 4.235 4.527 0.000 0.000 0.299 59 F C 2.363 178.179 175.800 0.027 0.000 1.103 59 F CA 2.216 60.170 58.000 -0.077 0.000 1.228 59 F CB -0.272 38.663 39.000 -0.109 0.000 0.984 59 F HN 0.218 nan 8.300 nan 0.000 0.477 60 N N 0.025 118.723 118.700 -0.004 0.000 2.171 60 N HA -0.177 4.563 4.740 0.000 0.000 0.184 60 N C 1.338 176.803 175.510 -0.075 0.000 1.021 60 N CA 1.481 54.475 53.050 -0.093 0.000 0.854 60 N CB -0.217 38.283 38.487 0.021 0.000 0.994 60 N HN 0.288 nan 8.380 nan 0.000 0.426 61 D N 1.195 121.595 120.400 0.001 0.000 2.123 61 D HA -0.153 4.487 4.640 0.000 0.000 0.196 61 D C 1.981 178.301 176.300 0.033 0.000 0.992 61 D CA 0.443 54.458 54.000 0.024 0.000 0.833 61 D CB -0.370 40.456 40.800 0.043 0.000 0.954 61 D HN 0.222 nan 8.370 nan 0.000 0.455 62 L N 0.611 121.843 121.223 0.014 0.000 2.012 62 L HA -0.174 4.166 4.340 0.000 0.000 0.210 62 L C 2.173 179.029 176.870 -0.022 0.000 1.073 62 L CA 1.683 56.526 54.840 0.005 0.000 0.748 62 L CB -0.732 41.288 42.059 -0.064 0.000 0.891 62 L HN 0.062 nan 8.230 nan 0.000 0.431 63 C N -0.030 119.152 119.300 -0.196 0.000 2.432 63 C HA -0.139 4.321 4.460 0.000 0.000 0.277 63 C C 2.356 177.293 174.990 -0.087 0.000 1.249 63 C CA 0.750 59.654 59.018 -0.190 0.000 1.725 63 C CB -1.222 26.296 27.740 -0.369 0.000 2.028 63 C HN 0.600 nan 8.230 nan 0.000 0.477 64 D N 0.185 120.554 120.400 -0.052 0.000 2.104 64 D HA -0.165 4.475 4.640 0.000 0.000 0.194 64 D C 1.738 178.062 176.300 0.040 0.000 0.994 64 D CA 1.254 55.250 54.000 -0.006 0.000 0.830 64 D CB -0.639 40.171 40.800 0.016 0.000 0.959 64 D HN 0.599 nan 8.370 nan 0.000 0.452 65 F N 0.772 120.690 119.950 -0.053 0.000 2.095 65 F HA -0.211 4.316 4.527 0.000 0.000 0.298 65 F C 2.133 177.917 175.800 -0.026 0.000 1.104 65 F CA 1.169 59.148 58.000 -0.035 0.000 1.232 65 F CB -0.035 38.944 39.000 -0.037 0.000 0.987 65 F HN -0.176 nan 8.300 nan 0.000 0.475 66 M N 0.738 120.154 119.600 -0.306 0.000 2.460 66 M HA -0.039 4.441 4.480 0.000 0.000 0.263 66 M C 1.874 177.997 176.300 -0.295 0.000 1.071 66 M CA 1.180 56.244 55.300 -0.394 0.000 1.096 66 M CB -1.112 31.424 32.600 -0.106 0.000 1.408 66 M HN 0.330 nan 8.290 nan 0.000 0.463 67 V N -2.489 117.304 119.914 -0.202 0.000 3.483 67 V HA 0.153 4.273 4.120 0.000 0.000 0.301 67 V C 1.765 177.774 176.094 -0.141 0.000 1.389 67 V CA 0.728 62.932 62.300 -0.160 0.000 1.101 67 V CB -0.815 30.942 31.823 -0.111 0.000 0.971 67 V HN 0.405 nan 8.190 nan 0.000 0.434 68 S N -0.133 115.471 115.700 -0.159 0.000 2.522 68 S HA 0.500 4.970 4.470 0.000 0.000 0.227 68 S C 0.952 175.494 174.600 -0.097 0.000 0.986 68 S CA 0.641 58.788 58.200 -0.087 0.000 0.929 68 S CB -0.052 63.141 63.200 -0.011 0.000 0.769 68 S HN 1.258 nan 8.310 nan 0.000 0.529 69 G N 0.349 109.047 108.800 -0.169 0.000 2.554 69 G HA2 0.575 4.535 3.960 0.000 0.000 0.306 69 G HA3 0.575 4.535 3.960 0.000 0.000 0.306 69 G C -3.577 171.140 174.900 -0.305 0.000 1.320 69 G CA -1.225 43.770 45.100 -0.176 0.000 0.800 69 G HN 0.098 nan 8.290 nan 0.000 0.481 70 P HA 0.606 nan 4.420 nan 0.000 0.274 70 P C -0.578 176.288 177.300 -0.723 0.000 1.256 70 P CA -0.332 62.295 63.100 -0.787 0.000 0.795 70 P CB 1.020 31.970 31.700 -1.250 0.000 1.038 71 I N 0.251 120.493 120.570 -0.546 0.000 2.722 71 I HA 0.380 4.550 4.170 0.000 0.000 0.295 71 I C -0.545 175.589 176.117 0.030 0.000 1.161 71 I CA -0.761 60.435 61.300 -0.172 0.000 1.032 71 I CB 2.097 39.918 38.000 -0.299 0.000 1.244 71 I HN 0.101 nan 8.210 nan 0.000 0.421 72 I N 4.112 124.832 120.570 0.249 0.000 2.362 72 I HA 0.269 4.439 4.170 0.000 0.000 0.289 72 I C -0.002 176.151 176.117 0.060 0.000 0.994 72 I CA -0.340 61.121 61.300 0.268 0.000 1.158 72 I CB 1.853 40.066 38.000 0.356 0.000 1.315 72 I HN 0.536 nan 8.210 nan 0.000 0.451 73 S N 7.320 123.075 115.700 0.091 0.000 2.508 73 S HA 0.796 5.266 4.470 0.000 0.000 0.284 73 S C -0.583 174.166 174.600 0.248 0.000 1.192 73 S CA -0.651 57.526 58.200 -0.038 0.000 1.070 73 S CB 1.359 64.440 63.200 -0.198 0.000 1.004 73 S HN 0.461 nan 8.310 nan 0.000 0.493 74 I N 1.968 122.617 120.570 0.132 0.000 2.619 74 I HA 0.354 4.524 4.170 0.000 0.000 0.292 74 I C -1.113 174.916 176.117 -0.147 0.000 1.100 74 I CA -1.197 60.069 61.300 -0.057 0.000 1.043 74 I CB 2.368 40.166 38.000 -0.336 0.000 1.239 74 I HN 0.379 nan 8.210 nan 0.000 0.420 75 V N 6.020 125.740 119.914 -0.324 0.000 2.370 75 V HA 0.341 4.461 4.120 0.000 0.000 0.279 75 V C -0.730 175.188 176.094 -0.293 0.000 1.029 75 V CA -0.399 61.741 62.300 -0.267 0.000 0.870 75 V CB 0.796 32.403 31.823 -0.360 0.000 0.984 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 Y N 2.825 123.094 120.300 -0.051 0.000 2.387 76 Y HA 0.569 5.119 4.550 0.000 0.000 0.330 76 Y C 0.395 176.289 175.900 -0.009 0.000 1.133 76 Y CA -0.442 57.639 58.100 -0.031 0.000 1.152 76 Y CB 1.759 40.158 38.460 -0.101 0.000 1.215 76 Y HN 0.619 nan 8.280 nan 0.000 0.466 77 E N 1.329 121.683 120.200 0.257 0.000 2.248 77 E HA 0.725 5.075 4.350 0.000 0.000 0.267 77 E C -0.936 175.857 176.600 0.321 0.000 0.877 77 E CA -0.714 55.806 56.400 0.200 0.000 0.759 77 E CB 1.941 31.711 29.700 0.117 0.000 1.182 77 E HN 0.863 nan 8.360 nan 0.000 0.418 78 G N 1.366 110.339 108.800 0.288 0.000 2.338 78 G HA2 0.132 4.092 3.960 0.000 0.000 0.295 78 G HA3 0.132 4.092 3.960 0.000 0.000 0.295 78 G C -1.073 173.974 174.900 0.244 0.000 1.461 78 G CA -0.817 44.477 45.100 0.323 0.000 0.817 78 G HN 0.374 nan 8.290 nan 0.000 0.556 79 T N 1.971 116.620 114.554 0.160 0.000 2.817 79 T HA 0.339 4.689 4.350 0.000 0.000 0.295 79 T C 0.307 175.103 174.700 0.159 0.000 0.958 79 T CA 1.193 63.361 62.100 0.114 0.000 1.157 79 T CB 0.294 69.194 68.868 0.054 0.000 0.898 79 T HN 0.647 nan 8.240 nan 0.000 0.536 80 D N 1.366 121.837 120.400 0.119 0.000 2.837 80 D HA -0.235 4.405 4.640 0.000 0.000 0.230 80 D C 1.278 177.650 176.300 0.121 0.000 1.152 80 D CA 0.802 54.863 54.000 0.102 0.000 0.736 80 D CB -1.090 39.763 40.800 0.088 0.000 1.084 80 D HN 0.724 nan 8.370 nan 0.000 0.429 81 A N -0.166 122.732 122.820 0.131 0.000 1.978 81 A HA -0.157 4.163 4.320 0.000 0.000 0.220 81 A C 2.366 179.852 177.584 -0.162 0.000 1.170 81 A CA 1.407 53.423 52.037 -0.036 0.000 0.636 81 A CB -0.262 18.698 19.000 -0.066 0.000 0.810 81 A HN 0.448 nan 8.150 nan 0.000 0.448 82 I N 0.401 120.938 120.570 -0.055 0.000 2.113 82 I HA -0.270 3.900 4.170 0.000 0.000 0.238 82 I C 2.983 179.066 176.117 -0.057 0.000 1.070 82 I CA 1.784 63.051 61.300 -0.055 0.000 1.332 82 I CB -0.357 37.638 38.000 -0.009 0.000 1.044 82 I HN 0.497 nan 8.210 nan 0.000 0.402 83 S N 0.704 116.392 115.700 -0.019 0.000 2.383 83 S HA -0.177 4.293 4.470 0.000 0.000 0.227 83 S C 1.974 176.566 174.600 -0.013 0.000 1.026 83 S CA 0.944 59.138 58.200 -0.010 0.000 0.981 83 S CB -0.416 62.791 63.200 0.011 0.000 0.818 83 S HN 0.354 nan 8.310 nan 0.000 0.472 84 K N 0.881 121.283 120.400 0.004 0.000 2.057 84 K HA 0.135 4.455 4.320 0.000 0.000 0.206 84 K C 2.084 178.659 176.600 -0.043 0.000 1.050 84 K CA 1.607 57.923 56.287 0.047 0.000 0.935 84 K CB -0.387 32.260 32.500 0.245 0.000 0.715 84 K HN 0.412 nan 8.250 nan 0.000 0.439 85 I N 0.826 121.275 120.570 -0.202 0.000 2.315 85 I HA -0.223 3.947 4.170 0.000 0.000 0.248 85 I C 2.319 178.354 176.117 -0.137 0.000 1.117 85 I CA 0.728 61.875 61.300 -0.255 0.000 1.404 85 I CB -0.115 37.628 38.000 -0.427 0.000 1.071 85 I HN 0.109 nan 8.210 nan 0.000 0.419 86 R N 0.994 121.431 120.500 -0.105 0.000 2.091 86 R HA -0.151 4.189 4.340 0.000 0.000 0.238 86 R C 2.307 178.580 176.300 -0.045 0.000 1.136 86 R CA 1.447 57.505 56.100 -0.070 0.000 0.959 86 R CB -0.666 29.604 30.300 -0.051 0.000 0.856 86 R HN 0.439 nan 8.270 nan 0.000 0.437 87 R N 0.324 120.806 120.500 -0.030 0.000 2.092 87 R HA 0.011 4.351 4.340 0.000 0.000 0.231 87 R C 2.494 178.785 176.300 -0.015 0.000 1.119 87 R CA 0.872 56.964 56.100 -0.013 0.000 0.970 87 R CB -0.338 29.963 30.300 0.002 0.000 0.864 87 R HN 0.186 nan 8.270 nan 0.000 0.440 88 L N 0.777 121.988 121.223 -0.021 0.000 2.083 88 L HA -0.214 4.126 4.340 0.000 0.000 0.209 88 L C 2.850 179.702 176.870 -0.030 0.000 1.083 88 L CA 1.356 56.184 54.840 -0.021 0.000 0.752 88 L CB -0.552 41.491 42.059 -0.027 0.000 0.899 88 L HN 0.331 nan 8.230 nan 0.000 0.433 89 Q N 0.395 120.169 119.800 -0.044 0.000 2.030 89 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 89 Q C 0.823 176.810 176.000 -0.022 0.000 0.986 89 Q CA 1.286 57.066 55.803 -0.037 0.000 0.843 89 Q CB 0.061 28.769 28.738 -0.050 0.000 0.904 89 Q HN 0.477 nan 8.270 nan 0.000 0.420 90 G N 0.844 109.632 108.800 -0.020 0.000 2.662 90 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 90 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 90 G C -0.972 173.921 174.900 -0.012 0.000 1.271 90 G CA -0.214 44.878 45.100 -0.014 0.000 0.816 90 G HN 0.523 nan 8.290 nan 0.000 0.608 91 N N -0.351 118.344 118.700 -0.009 0.000 2.416 91 N HA 0.133 4.873 4.740 0.000 0.000 0.246 91 N C 1.954 177.458 175.510 -0.010 0.000 1.260 91 N CA 0.714 53.760 53.050 -0.007 0.000 0.897 91 N CB 0.533 39.016 38.487 -0.006 0.000 1.110 91 N HN 0.631 nan 8.380 nan 0.000 0.439 92 T N 0.708 115.257 114.554 -0.009 0.000 2.788 92 T HA -0.149 4.201 4.350 0.000 0.000 0.268 92 T C 0.939 175.617 174.700 -0.037 0.000 1.044 92 T CA 0.804 62.892 62.100 -0.021 0.000 1.139 92 T CB -0.244 68.611 68.868 -0.021 0.000 0.867 92 T HN 0.490 nan 8.240 nan 0.000 0.454 93 N N 1.998 120.680 118.700 -0.029 0.000 2.430 93 N HA 0.135 4.875 4.740 0.000 0.000 0.265 93 N C -2.218 173.275 175.510 -0.028 0.000 1.100 93 N CA -2.159 50.871 53.050 -0.033 0.000 0.961 93 N CB 1.746 40.219 38.487 -0.024 0.000 1.075 93 N HN -0.051 nan 8.380 nan 0.000 0.478 94 P HA -0.037 nan 4.420 nan 0.000 0.225 94 P C 1.080 178.367 177.300 -0.021 0.000 1.148 94 P CA 0.957 64.040 63.100 -0.028 0.000 0.779 94 P CB 0.320 31.999 31.700 -0.035 0.000 0.780 95 L N -2.282 118.930 121.223 -0.020 0.000 2.554 95 L HA 0.105 4.445 4.340 0.000 0.000 0.226 95 L C 1.939 178.803 176.870 -0.011 0.000 1.137 95 L CA 0.773 55.605 54.840 -0.014 0.000 0.863 95 L CB -0.409 41.642 42.059 -0.013 0.000 0.985 95 L HN -0.015 nan 8.230 nan 0.000 0.451 96 A N -1.160 121.653 122.820 -0.012 0.000 2.140 96 A HA 0.136 4.456 4.320 0.000 0.000 0.199 96 A C 1.115 178.694 177.584 -0.008 0.000 1.416 96 A CA 0.159 52.191 52.037 -0.008 0.000 1.018 96 A CB 0.129 19.125 19.000 -0.006 0.000 1.117 96 A HN 0.269 nan 8.150 nan 0.000 0.480 97 S N 1.001 116.695 115.700 -0.011 0.000 2.537 97 S HA 0.526 4.996 4.470 0.000 0.000 0.286 97 S C 0.303 174.898 174.600 -0.008 0.000 1.299 97 S CA 0.020 58.214 58.200 -0.010 0.000 1.067 97 S CB 0.807 64.000 63.200 -0.012 0.000 0.864 97 S HN 1.164 nan 8.310 nan 0.000 0.494 98 A N 4.546 127.362 122.820 -0.007 0.000 2.366 98 A HA 0.609 4.929 4.320 0.000 0.000 0.272 98 A C -2.353 175.228 177.584 -0.006 0.000 1.135 98 A CA -2.005 50.028 52.037 -0.006 0.000 0.804 98 A CB -0.417 18.581 19.000 -0.004 0.000 1.064 98 A HN 0.682 nan 8.150 nan 0.000 0.499 99 P HA 0.212 nan 4.420 nan 0.000 0.264 99 P C 1.137 178.434 177.300 -0.005 0.000 1.183 99 P CA 1.955 65.052 63.100 -0.005 0.000 0.763 99 P CB 0.655 32.352 31.700 -0.005 0.000 0.807 100 G N 1.414 110.211 108.800 -0.005 0.000 2.284 100 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 100 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 100 G C 0.390 175.287 174.900 -0.005 0.000 1.009 100 G CA 0.220 45.317 45.100 -0.004 0.000 0.625 100 G HN 0.817 nan 8.290 nan 0.000 0.501 101 T N -0.467 114.084 114.554 -0.006 0.000 2.849 101 T HA 0.689 5.039 4.350 0.000 0.000 0.284 101 T C 1.771 176.466 174.700 -0.009 0.000 1.004 101 T CA -0.003 62.092 62.100 -0.008 0.000 1.021 101 T CB 1.482 70.345 68.868 -0.009 0.000 1.013 101 T HN 0.279 nan 8.240 nan 0.000 0.527 102 I N 0.578 121.141 120.570 -0.011 0.000 2.127 102 I HA -0.167 4.003 4.170 0.000 0.000 0.241 102 I C 3.129 179.242 176.117 -0.006 0.000 1.075 102 I CA 1.467 62.761 61.300 -0.010 0.000 1.334 102 I CB -0.340 37.653 38.000 -0.012 0.000 1.040 102 I HN 0.673 nan 8.210 nan 0.000 0.405 103 R N 0.497 120.993 120.500 -0.007 0.000 2.092 103 R HA -0.077 4.263 4.340 0.000 0.000 0.231 103 R C 2.433 178.727 176.300 -0.009 0.000 1.119 103 R CA 1.322 57.418 56.100 -0.007 0.000 0.970 103 R CB -0.716 29.579 30.300 -0.008 0.000 0.864 103 R HN 0.464 nan 8.270 nan 0.000 0.440 104 G N 1.008 109.802 108.800 -0.009 0.000 2.422 104 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 104 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 104 G C 0.811 175.706 174.900 -0.008 0.000 1.146 104 G CA 1.027 46.121 45.100 -0.009 0.000 0.769 104 G HN 0.218 nan 8.290 nan 0.000 0.547 105 D N -0.242 120.154 120.400 -0.007 0.000 2.240 105 D HA 0.093 4.733 4.640 0.000 0.000 0.206 105 D C 2.423 178.719 176.300 -0.006 0.000 0.963 105 D CA 0.521 54.518 54.000 -0.006 0.000 0.863 105 D CB 0.219 41.015 40.800 -0.006 0.000 0.973 105 D HN 0.357 nan 8.370 nan 0.000 0.501 106 L N -0.658 120.562 121.223 -0.005 0.000 2.717 106 L HA 0.383 4.723 4.340 0.000 0.000 0.239 106 L C 0.714 177.581 176.870 -0.004 0.000 1.086 106 L CA -0.124 54.714 54.840 -0.003 0.000 0.897 106 L CB 0.501 42.559 42.059 -0.002 0.000 1.214 106 L HN -0.179 nan 8.230 nan 0.000 0.508 107 A N 0.082 122.897 122.820 -0.007 0.000 2.312 107 A HA 0.515 4.835 4.320 0.000 0.000 0.326 107 A C 0.000 177.571 177.584 -0.022 0.000 1.172 107 A CA -0.203 51.826 52.037 -0.013 0.000 0.821 107 A CB 0.814 19.807 19.000 -0.012 0.000 1.166 107 A HN 0.129 nan 8.150 nan 0.000 0.493 108 N N -0.047 118.635 118.700 -0.031 0.000 2.194 108 N HA 0.175 4.915 4.740 0.000 0.000 0.231 108 N C -1.297 174.183 175.510 -0.051 0.000 1.247 108 N CA 0.054 53.083 53.050 -0.034 0.000 0.884 108 N CB 0.478 38.949 38.487 -0.027 0.000 1.146 108 N HN 0.780 nan 8.380 nan 0.000 0.516 109 D N -1.052 119.307 120.400 -0.069 0.000 2.756 109 D HA 0.245 4.885 4.640 0.000 0.000 0.226 109 D C 0.482 176.714 176.300 -0.113 0.000 1.186 109 D CA -0.591 53.351 54.000 -0.097 0.000 0.845 109 D CB 1.458 42.179 40.800 -0.131 0.000 1.610 109 D HN -0.043 nan 8.370 nan 0.000 0.465 110 I N 2.120 122.617 120.570 -0.123 0.000 2.546 110 I HA 0.127 4.297 4.170 0.000 0.000 0.255 110 I C 1.531 177.530 176.117 -0.197 0.000 1.163 110 I CA 1.247 62.464 61.300 -0.138 0.000 1.457 110 I CB 0.096 38.016 38.000 -0.133 0.000 1.092 110 I HN 0.547 nan 8.210 nan 0.000 0.434 111 G N -0.009 108.645 108.800 -0.243 0.000 2.508 111 G HA2 -0.051 3.909 3.960 0.000 0.000 0.212 111 G HA3 -0.051 3.909 3.960 0.000 0.000 0.212 111 G C 0.437 175.081 174.900 -0.427 0.000 1.206 111 G CA -0.198 44.703 45.100 -0.333 0.000 0.822 111 G HN 0.407 nan 8.290 nan 0.000 0.550 112 E N 1.823 121.705 120.200 -0.530 0.000 1.865 112 E HA 0.142 4.492 4.350 0.000 0.000 0.269 112 E C -0.404 176.101 176.600 -0.159 0.000 1.177 112 E CA -0.161 55.913 56.400 -0.545 0.000 0.932 112 E CB 0.203 29.582 29.700 -0.536 0.000 1.066 112 E HN 0.577 nan 8.360 nan 0.000 0.405 113 N N 3.814 122.497 118.700 -0.028 0.000 2.377 113 N HA 0.112 4.852 4.740 0.000 0.000 0.259 113 N C 0.548 176.103 175.510 0.074 0.000 1.332 113 N CA -0.339 52.717 53.050 0.011 0.000 0.877 113 N CB 0.119 38.598 38.487 -0.013 0.000 1.299 113 N HN 0.486 nan 8.380 nan 0.000 0.501 114 L N -1.786 119.518 121.223 0.135 0.000 4.081 114 L HA -0.280 4.060 4.340 0.000 0.000 0.374 114 L C -0.015 176.924 176.870 0.116 0.000 0.713 114 L CA 1.760 56.674 54.840 0.123 0.000 2.809 114 L CB -1.093 41.003 42.059 0.061 0.000 0.820 114 L HN 0.490 nan 8.230 nan 0.000 0.697 115 I N -1.295 119.343 120.570 0.114 0.000 2.722 115 I HA 0.441 4.611 4.170 0.000 0.000 0.292 115 I C -0.558 175.645 176.117 0.142 0.000 1.267 115 I CA -0.659 60.702 61.300 0.101 0.000 1.036 115 I CB 1.898 39.928 38.000 0.050 0.000 1.281 115 I HN 0.148 nan 8.210 nan 0.000 0.423 116 H N 6.366 125.473 119.070 0.063 0.000 2.463 116 H HA 0.877 5.433 4.556 0.000 0.000 0.332 116 H C -1.186 174.182 175.328 0.067 0.000 1.127 116 H CA -0.124 55.984 56.048 0.101 0.000 1.238 116 H CB 1.810 31.646 29.762 0.123 0.000 1.478 116 H HN 0.753 nan 8.280 nan 0.000 0.499 117 A N 3.135 125.595 122.820 -0.601 0.000 2.455 117 A HA 0.450 4.770 4.320 0.000 0.000 0.300 117 A C -0.630 176.656 177.584 -0.497 0.000 1.040 117 A CA -0.793 51.024 52.037 -0.366 0.000 0.697 117 A CB 1.202 20.094 19.000 -0.180 0.000 1.265 117 A HN 0.776 nan 8.150 nan 0.000 0.407 118 S N 1.268 116.896 115.700 -0.119 0.000 2.558 118 S HA 0.129 4.599 4.470 0.000 0.000 0.291 118 S C 0.686 175.269 174.600 -0.029 0.000 1.306 118 S CA 0.729 58.946 58.200 0.028 0.000 1.056 118 S CB 0.493 63.761 63.200 0.112 0.000 0.836 118 S HN 0.820 nan 8.310 nan 0.000 0.504 119 D N -0.385 120.022 120.400 0.011 0.000 2.369 119 D HA 0.105 4.745 4.640 0.000 0.000 0.211 119 D C 0.428 176.739 176.300 0.019 0.000 1.077 119 D CA 0.011 54.016 54.000 0.007 0.000 0.842 119 D CB 0.023 40.840 40.800 0.028 0.000 0.947 119 D HN 0.445 nan 8.370 nan 0.000 0.509 120 S N -1.773 113.945 115.700 0.031 0.000 2.611 120 S HA 0.263 4.733 4.470 0.000 0.000 0.268 120 S C 0.436 175.058 174.600 0.037 0.000 1.156 120 S CA -0.847 57.371 58.200 0.030 0.000 0.817 120 S CB 1.383 64.601 63.200 0.031 0.000 1.122 120 S HN -0.131 nan 8.310 nan 0.000 0.466 121 E N 0.589 120.809 120.200 0.033 0.000 2.058 121 E HA -0.186 4.164 4.350 0.000 0.000 0.194 121 E C 0.754 177.380 176.600 0.043 0.000 0.997 121 E CA 1.795 58.217 56.400 0.037 0.000 0.801 121 E CB -0.247 29.473 29.700 0.032 0.000 0.746 121 E HN 0.634 nan 8.360 nan 0.000 0.450 122 D N 0.160 120.582 120.400 0.038 0.000 2.104 122 D HA -0.141 4.499 4.640 0.000 0.000 0.194 122 D C 2.232 178.561 176.300 0.048 0.000 0.994 122 D CA 1.782 55.804 54.000 0.038 0.000 0.830 122 D CB -0.336 40.482 40.800 0.030 0.000 0.959 122 D HN 0.145 nan 8.370 nan 0.000 0.452 123 S N 0.229 115.961 115.700 0.054 0.000 2.406 123 S HA 0.050 4.520 4.470 0.000 0.000 0.228 123 S C 2.127 176.785 174.600 0.096 0.000 1.020 123 S CA 0.871 59.112 58.200 0.069 0.000 0.965 123 S CB -0.219 63.026 63.200 0.075 0.000 0.798 123 S HN 0.251 nan 8.310 nan 0.000 0.488 124 A N 2.149 125.025 122.820 0.093 0.000 1.851 124 A HA -0.007 4.313 4.320 0.000 0.000 0.216 124 A C 2.425 180.079 177.584 0.117 0.000 1.195 124 A CA 1.891 53.995 52.037 0.112 0.000 0.622 124 A CB -1.394 17.655 19.000 0.081 0.000 0.831 124 A HN 0.422 nan 8.150 nan 0.000 0.444 125 V N 0.600 120.566 119.914 0.088 0.000 2.282 125 V HA -0.303 3.817 4.120 0.000 0.000 0.249 125 V C 2.437 178.589 176.094 0.097 0.000 1.057 125 V CA 2.553 64.903 62.300 0.084 0.000 1.032 125 V CB -0.844 31.015 31.823 0.060 0.000 0.645 125 V HN 0.604 nan 8.190 nan 0.000 0.447 126 D N -0.205 120.247 120.400 0.086 0.000 2.092 126 D HA -0.175 4.465 4.640 0.000 0.000 0.193 126 D C 2.280 178.648 176.300 0.113 0.000 0.994 126 D CA 1.703 55.748 54.000 0.076 0.000 0.828 126 D CB -0.086 40.745 40.800 0.053 0.000 0.963 126 D HN 0.594 nan 8.370 nan 0.000 0.450 127 E N -0.268 120.030 120.200 0.164 0.000 2.107 127 E HA -0.066 4.284 4.350 0.000 0.000 0.191 127 E C 2.424 179.268 176.600 0.407 0.000 0.982 127 E CA 0.292 56.867 56.400 0.292 0.000 0.809 127 E CB 0.077 29.978 29.700 0.334 0.000 0.756 127 E HN 0.368 nan 8.360 nan 0.000 0.459 128 I N 1.411 122.176 120.570 0.324 0.000 2.286 128 I HA -0.274 3.896 4.170 0.000 0.000 0.248 128 I C 2.645 178.978 176.117 0.359 0.000 1.115 128 I CA 1.310 62.837 61.300 0.378 0.000 1.392 128 I CB -0.393 37.742 38.000 0.224 0.000 1.065 128 I HN 0.148 nan 8.210 nan 0.000 0.418 129 S N 0.940 116.771 115.700 0.218 0.000 2.406 129 S HA -0.069 4.401 4.470 0.000 0.000 0.228 129 S C 1.961 176.617 174.600 0.093 0.000 1.020 129 S CA 0.644 58.934 58.200 0.149 0.000 0.965 129 S CB -0.594 62.660 63.200 0.089 0.000 0.798 129 S HN 0.408 nan 8.310 nan 0.000 0.488 130 I N -0.573 120.028 120.570 0.052 0.000 2.202 130 I HA -0.075 4.095 4.170 0.000 0.000 0.242 130 I C 2.155 178.091 176.117 -0.301 0.000 1.091 130 I CA 1.367 62.564 61.300 -0.172 0.000 1.368 130 I CB -0.279 37.551 38.000 -0.282 0.000 1.058 130 I HN 0.363 nan 8.210 nan 0.000 0.410 131 W N -0.500 120.788 121.300 -0.020 0.000 2.737 131 W HA 0.092 4.752 4.660 0.000 0.000 0.262 131 W C 0.397 176.661 176.519 -0.425 0.000 1.282 131 W CA -0.040 57.183 57.345 -0.204 0.000 1.386 131 W CB 0.156 29.466 29.460 -0.250 0.000 1.099 131 W HN -0.123 nan 8.180 nan 0.000 0.621 132 F N 0.909 121.035 119.950 0.293 0.000 2.646 132 F HA 0.291 4.818 4.527 -0.000 0.000 0.336 132 F C -1.595 174.276 175.800 0.119 0.000 1.437 132 F CA -2.121 55.998 58.000 0.199 0.000 1.142 132 F CB 0.586 39.689 39.000 0.172 0.000 1.530 132 F HN -0.277 nan 8.300 nan 0.000 0.591 133 P HA -0.124 nan 4.420 nan 0.000 0.220 133 P C 0.172 177.539 177.300 0.111 0.000 1.148 133 P CA 0.997 64.165 63.100 0.113 0.000 0.803 133 P CB 0.325 32.057 31.700 0.053 0.000 0.782 134 E N 0.000 120.277 120.200 0.128 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.459 56.400 0.099 0.000 0.976 134 E CB 0.000 29.764 29.700 0.106 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440