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 3emt_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRTLVLIKPD AFERSLVAEI MGRIEKKNFK IVSMKFWSKA PRNLIEQHYK DATA SEQUENCE EHSEQSYFND NCDFMVSGPI 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 0.000 176.036 176.000 0.060 0.000 1.003 2 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 2 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 3 R N 0.478 121.005 120.500 0.044 0.000 2.562 3 R HA 0.719 5.059 4.340 0.000 0.000 0.298 3 R C -0.849 175.473 176.300 0.035 0.000 0.961 3 R CA -0.594 55.529 56.100 0.038 0.000 0.881 3 R CB 2.350 32.661 30.300 0.020 0.000 1.159 3 R HN 0.491 nan 8.270 nan 0.000 0.450 4 T N 2.112 116.688 114.554 0.037 0.000 2.916 4 T HA 0.371 4.721 4.350 0.000 0.000 0.292 4 T C -1.405 173.342 174.700 0.078 0.000 1.055 4 T CA -0.694 61.432 62.100 0.043 0.000 1.009 4 T CB 1.251 70.113 68.868 -0.010 0.000 1.118 4 T HN 0.225 nan 8.240 nan 0.000 0.497 5 L N 5.075 126.367 121.223 0.114 0.000 2.272 5 L HA 0.705 5.045 4.340 0.000 0.000 0.289 5 L C -1.200 175.770 176.870 0.167 0.000 1.032 5 L CA -0.464 54.467 54.840 0.151 0.000 0.810 5 L CB 1.005 43.194 42.059 0.218 0.000 1.205 5 L HN 0.461 nan 8.230 nan 0.000 0.422 6 V N 6.380 126.372 119.914 0.131 0.000 2.513 6 V HA 0.483 4.603 4.120 0.000 0.000 0.299 6 V C 0.073 176.170 176.094 0.005 0.000 1.035 6 V CA -0.646 61.732 62.300 0.131 0.000 0.889 6 V CB 2.202 34.170 31.823 0.242 0.000 0.988 6 V HN 0.611 nan 8.190 nan 0.000 0.440 7 L N 5.255 126.470 121.223 -0.013 0.000 2.322 7 L HA 0.569 4.909 4.340 0.000 0.000 0.281 7 L C -0.689 176.170 176.870 -0.018 0.000 1.014 7 L CA -0.709 54.024 54.840 -0.178 0.000 0.815 7 L CB 1.790 43.601 42.059 -0.413 0.000 1.247 7 L HN 0.376 nan 8.230 nan 0.000 0.421 8 I N 3.325 123.906 120.570 0.017 0.000 2.312 8 I HA 0.253 4.423 4.170 0.000 0.000 0.291 8 I C 0.434 176.632 176.117 0.136 0.000 1.031 8 I CA -0.255 61.095 61.300 0.084 0.000 1.293 8 I CB 0.808 38.862 38.000 0.090 0.000 1.403 8 I HN 0.605 nan 8.210 nan 0.000 0.484 9 K N 7.509 127.982 120.400 0.122 0.000 2.098 9 K HA 0.302 4.622 4.320 0.000 0.000 0.244 9 K C -1.537 175.164 176.600 0.169 0.000 1.014 9 K CA -1.364 54.974 56.287 0.084 0.000 0.917 9 K CB 0.556 33.146 32.500 0.151 0.000 1.072 9 K HN 0.179 nan 8.250 nan 0.000 0.477 10 P HA -0.184 nan 4.420 nan 0.000 0.220 10 P C 0.348 177.793 177.300 0.242 0.000 1.148 10 P CA 1.229 64.349 63.100 0.033 0.000 0.803 10 P CB 0.087 31.602 31.700 -0.308 0.000 0.782 11 D N -0.281 120.326 120.400 0.346 0.000 2.219 11 D HA -0.115 4.525 4.640 0.000 0.000 0.205 11 D C 1.741 178.163 176.300 0.204 0.000 0.970 11 D CA 1.265 55.462 54.000 0.329 0.000 0.851 11 D CB -1.058 39.950 40.800 0.346 0.000 0.943 11 D HN 0.103 nan 8.370 nan 0.000 0.488 12 A N 0.129 123.053 122.820 0.174 0.000 1.930 12 A HA -0.044 4.276 4.320 0.000 0.000 0.217 12 A C 2.025 179.581 177.584 -0.047 0.000 1.175 12 A CA 0.828 52.879 52.037 0.023 0.000 0.627 12 A CB -0.992 17.969 19.000 -0.066 0.000 0.815 12 A HN 0.186 nan 8.150 nan 0.000 0.443 13 F N -0.254 119.740 119.950 0.073 0.000 2.113 13 F HA -0.081 4.446 4.527 0.000 0.000 0.297 13 F C 2.374 178.215 175.800 0.068 0.000 1.103 13 F CA 1.617 59.663 58.000 0.076 0.000 1.248 13 F CB -0.452 38.599 39.000 0.084 0.000 0.999 13 F HN 0.283 nan 8.300 nan 0.000 0.475 14 E N 0.755 121.108 120.200 0.255 0.000 2.118 14 E HA -0.190 4.160 4.350 0.000 0.000 0.195 14 E C 1.772 178.438 176.600 0.109 0.000 0.992 14 E CA 1.482 57.980 56.400 0.164 0.000 0.804 14 E CB -0.112 29.679 29.700 0.152 0.000 0.741 14 E HN 0.257 nan 8.360 nan 0.000 0.458 15 R N -0.578 119.975 120.500 0.089 0.000 2.359 15 R HA 0.238 4.578 4.340 0.000 0.000 0.231 15 R C -0.110 176.206 176.300 0.026 0.000 0.913 15 R CA 0.620 56.751 56.100 0.051 0.000 1.075 15 R CB 0.341 30.667 30.300 0.044 0.000 1.087 15 R HN -0.039 nan 8.270 nan 0.000 0.515 16 S N 0.709 116.422 115.700 0.021 0.000 3.706 16 S HA -0.132 4.338 4.470 0.000 0.000 0.363 16 S C 0.377 174.954 174.600 -0.039 0.000 0.999 16 S CA 0.443 58.638 58.200 -0.010 0.000 1.143 16 S CB -1.274 61.933 63.200 0.011 0.000 0.902 16 S HN 0.407 nan 8.310 nan 0.000 0.476 17 L N -0.553 120.631 121.223 -0.066 0.000 2.857 17 L HA 0.178 4.519 4.340 0.000 0.000 0.249 17 L C 1.809 178.614 176.870 -0.109 0.000 1.172 17 L CA -0.088 54.714 54.840 -0.065 0.000 0.980 17 L CB 0.271 42.310 42.059 -0.034 0.000 1.299 17 L HN 0.323 nan 8.230 nan 0.000 0.535 18 V N 0.626 120.422 119.914 -0.198 0.000 2.261 18 V HA -0.304 3.816 4.120 0.000 0.000 0.246 18 V C 2.713 178.738 176.094 -0.114 0.000 1.047 18 V CA 2.234 64.382 62.300 -0.254 0.000 1.015 18 V CB -0.605 30.942 31.823 -0.461 0.000 0.642 18 V HN 0.560 nan 8.190 nan 0.000 0.446 19 A N -0.135 122.636 122.820 -0.081 0.000 1.930 19 A HA -0.219 4.101 4.320 0.000 0.000 0.217 19 A C 2.179 179.752 177.584 -0.018 0.000 1.175 19 A CA 1.860 53.877 52.037 -0.033 0.000 0.627 19 A CB -0.475 18.511 19.000 -0.024 0.000 0.815 19 A HN 0.580 nan 8.150 nan 0.000 0.443 20 E N 0.483 120.667 120.200 -0.027 0.000 2.051 20 E HA -0.160 4.190 4.350 0.000 0.000 0.192 20 E C 1.640 178.233 176.600 -0.011 0.000 0.991 20 E CA 1.675 58.066 56.400 -0.016 0.000 0.799 20 E CB -0.401 29.288 29.700 -0.018 0.000 0.748 20 E HN 0.637 nan 8.360 nan 0.000 0.449 21 I N -0.155 120.405 120.570 -0.017 0.000 2.202 21 I HA -0.253 3.917 4.170 0.000 0.000 0.242 21 I C 2.553 178.677 176.117 0.012 0.000 1.091 21 I CA 1.222 62.519 61.300 -0.006 0.000 1.368 21 I CB -0.278 37.717 38.000 -0.009 0.000 1.058 21 I HN 0.182 nan 8.210 nan 0.000 0.410 22 M N 0.277 119.896 119.600 0.032 0.000 2.149 22 M HA -0.139 4.341 4.480 0.000 0.000 0.261 22 M C 2.351 178.689 176.300 0.063 0.000 1.064 22 M CA 1.953 57.304 55.300 0.085 0.000 1.102 22 M CB -0.863 31.795 32.600 0.098 0.000 1.369 22 M HN 0.404 nan 8.290 nan 0.000 0.408 23 G N 0.174 108.994 108.800 0.033 0.000 2.422 23 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 23 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 23 G C 1.630 176.539 174.900 0.016 0.000 1.146 23 G CA 0.541 45.656 45.100 0.025 0.000 0.769 23 G HN 0.387 nan 8.290 nan 0.000 0.547 24 R N -0.212 120.291 120.500 0.005 0.000 2.096 24 R HA 0.076 4.416 4.340 0.000 0.000 0.235 24 R C 2.509 178.809 176.300 -0.001 0.000 1.127 24 R CA 1.033 57.133 56.100 -0.001 0.000 0.968 24 R CB -0.299 29.996 30.300 -0.008 0.000 0.861 24 R HN 0.400 nan 8.270 nan 0.000 0.440 25 I N 0.189 120.743 120.570 -0.028 0.000 2.286 25 I HA -0.202 3.968 4.170 0.000 0.000 0.245 25 I C 2.495 178.629 176.117 0.028 0.000 1.104 25 I CA 1.085 62.343 61.300 -0.070 0.000 1.397 25 I CB -0.278 37.500 38.000 -0.369 0.000 1.072 25 I HN 0.235 nan 8.210 nan 0.000 0.417 26 E N 1.752 121.979 120.200 0.045 0.000 2.085 26 E HA -0.254 4.096 4.350 0.000 0.000 0.194 26 E C 2.000 178.618 176.600 0.030 0.000 0.994 26 E CA 1.369 57.813 56.400 0.074 0.000 0.801 26 E CB 0.107 29.855 29.700 0.081 0.000 0.743 26 E HN 0.387 nan 8.360 nan 0.000 0.453 27 K N 0.086 120.495 120.400 0.014 0.000 2.362 27 K HA -0.125 4.195 4.320 0.000 0.000 0.200 27 K C 1.846 178.425 176.600 -0.035 0.000 1.046 27 K CA 0.839 57.121 56.287 -0.008 0.000 0.952 27 K CB 0.060 32.558 32.500 -0.005 0.000 0.753 27 K HN -0.115 nan 8.250 nan 0.000 0.466 28 K N 0.918 121.298 120.400 -0.034 0.000 2.444 28 K HA -0.019 4.301 4.320 0.000 0.000 0.193 28 K C -0.113 176.295 176.600 -0.320 0.000 1.024 28 K CA 0.360 56.581 56.287 -0.110 0.000 1.077 28 K CB 0.081 32.597 32.500 0.028 0.000 0.833 28 K HN -0.007 nan 8.250 nan 0.000 0.517 29 N N -1.006 117.566 118.700 -0.213 0.000 2.869 29 N HA -0.180 4.560 4.740 0.000 0.000 0.249 29 N C -1.396 173.921 175.510 -0.322 0.000 1.104 29 N CA 0.478 53.388 53.050 -0.233 0.000 0.760 29 N CB -1.849 36.496 38.487 -0.237 0.000 1.108 29 N HN 0.182 nan 8.380 nan 0.000 0.555 30 F N 0.828 120.765 119.950 -0.021 0.000 2.384 30 F HA 0.412 4.939 4.527 -0.000 0.000 0.338 30 F C 1.197 177.075 175.800 0.131 0.000 1.103 30 F CA -0.265 57.746 58.000 0.018 0.000 1.157 30 F CB 0.828 39.766 39.000 -0.104 0.000 1.167 30 F HN -0.300 nan 8.300 nan 0.000 0.529 31 K N 4.071 124.684 120.400 0.355 0.000 2.185 31 K HA 0.437 4.757 4.320 0.000 0.000 0.269 31 K C -0.445 176.304 176.600 0.248 0.000 0.987 31 K CA -0.456 55.977 56.287 0.243 0.000 0.865 31 K CB 1.934 34.513 32.500 0.132 0.000 1.090 31 K HN 0.573 nan 8.250 nan 0.000 0.450 32 I N 2.630 123.281 120.570 0.135 0.000 2.471 32 I HA -0.062 4.108 4.170 0.000 0.000 0.286 32 I C 1.325 177.401 176.117 -0.067 0.000 1.079 32 I CA -0.072 61.183 61.300 -0.075 0.000 1.398 32 I CB 0.738 38.676 38.000 -0.103 0.000 1.403 32 I HN 0.287 nan 8.210 nan 0.000 0.530 33 V N 4.420 124.257 119.914 -0.128 0.000 3.212 33 V HA 0.111 4.231 4.120 0.000 0.000 0.244 33 V C 0.522 176.514 176.094 -0.171 0.000 1.151 33 V CA 0.908 63.141 62.300 -0.112 0.000 1.119 33 V CB 0.702 32.470 31.823 -0.092 0.000 0.838 33 V HN 0.776 nan 8.190 nan 0.000 0.470 34 S N -0.120 115.411 115.700 -0.281 0.000 2.556 34 S HA 0.788 5.258 4.470 0.000 0.000 0.271 34 S C -0.829 173.645 174.600 -0.210 0.000 1.135 34 S CA -0.397 57.609 58.200 -0.323 0.000 0.858 34 S CB 2.726 65.466 63.200 -0.766 0.000 1.114 34 S HN 0.253 nan 8.310 nan 0.000 0.468 35 M N 1.924 121.573 119.600 0.083 0.000 2.365 35 M HA 0.485 4.965 4.480 0.000 0.000 0.288 35 M C -2.404 174.105 176.300 0.348 0.000 1.152 35 M CA -0.287 55.161 55.300 0.248 0.000 0.948 35 M CB 1.641 34.291 32.600 0.083 0.000 1.729 35 M HN 0.537 nan 8.290 nan 0.000 0.487 36 K N 3.354 123.965 120.400 0.350 0.000 2.422 36 K HA 0.489 4.809 4.320 0.000 0.000 0.251 36 K C -1.942 174.721 176.600 0.106 0.000 0.933 36 K CA -0.580 55.763 56.287 0.094 0.000 0.798 36 K CB 2.918 35.313 32.500 -0.176 0.000 1.238 36 K HN 0.676 nan 8.250 nan 0.000 0.428 37 F N 2.075 121.933 119.950 -0.154 0.000 2.420 37 F HA 0.454 4.981 4.527 -0.000 0.000 0.342 37 F C -1.402 174.255 175.800 -0.239 0.000 1.113 37 F CA -0.544 57.423 58.000 -0.054 0.000 1.059 37 F CB 0.767 39.763 39.000 -0.007 0.000 1.128 37 F HN 0.424 nan 8.300 nan 0.000 0.475 38 W N 5.269 126.041 121.300 -0.880 0.000 2.411 38 W HA 0.346 5.006 4.660 -0.000 0.000 0.317 38 W C 1.003 176.879 176.519 -1.071 0.000 1.030 38 W CA -0.596 56.339 57.345 -0.683 0.000 1.239 38 W CB 1.586 30.851 29.460 -0.324 0.000 1.304 38 W HN 0.634 nan 8.180 nan 0.000 0.437 39 S N 1.889 117.264 115.700 -0.542 0.000 2.382 39 S HA -0.100 4.370 4.470 0.000 0.000 0.228 39 S C 0.316 174.771 174.600 -0.241 0.000 1.027 39 S CA 0.851 58.845 58.200 -0.343 0.000 0.991 39 S CB -0.261 62.927 63.200 -0.020 0.000 0.823 39 S HN 0.502 nan 8.310 nan 0.000 0.469 40 K N 0.301 120.625 120.400 -0.128 0.000 2.619 40 K HA 0.722 5.042 4.320 0.000 0.000 0.251 40 K C -1.098 175.488 176.600 -0.023 0.000 0.987 40 K CA -0.622 55.603 56.287 -0.103 0.000 0.844 40 K CB 1.555 34.006 32.500 -0.082 0.000 1.237 40 K HN 0.125 nan 8.250 nan 0.000 0.447 41 A N 3.775 126.541 122.820 -0.089 0.000 2.462 41 A HA 0.395 4.715 4.320 0.000 0.000 0.243 41 A C -2.182 175.298 177.584 -0.174 0.000 1.076 41 A CA -1.127 50.801 52.037 -0.183 0.000 0.773 41 A CB -0.468 18.291 19.000 -0.403 0.000 1.010 41 A HN 0.562 nan 8.150 nan 0.000 0.493 42 P HA 0.091 nan 4.420 nan 0.000 0.268 42 P C 0.864 178.050 177.300 -0.190 0.000 1.204 42 P CA -0.169 62.843 63.100 -0.147 0.000 0.768 42 P CB 0.519 32.139 31.700 -0.133 0.000 0.842 43 R N 4.247 124.670 120.500 -0.129 0.000 2.117 43 R HA -0.247 4.093 4.340 0.000 0.000 0.243 43 R C 1.848 178.079 176.300 -0.114 0.000 1.143 43 R CA 1.705 57.735 56.100 -0.116 0.000 0.968 43 R CB -0.442 29.811 30.300 -0.078 0.000 0.863 43 R HN 0.501 nan 8.270 nan 0.000 0.444 44 N N 0.483 119.118 118.700 -0.107 0.000 2.149 44 N HA -0.204 4.536 4.740 0.000 0.000 0.188 44 N C 1.847 177.264 175.510 -0.156 0.000 1.019 44 N CA 1.211 54.205 53.050 -0.094 0.000 0.857 44 N CB -0.016 38.422 38.487 -0.082 0.000 0.997 44 N HN 0.219 nan 8.380 nan 0.000 0.426 45 L N 1.419 122.474 121.223 -0.280 0.000 2.017 45 L HA -0.115 4.225 4.340 0.000 0.000 0.208 45 L C 2.200 178.826 176.870 -0.407 0.000 1.073 45 L CA 1.163 55.712 54.840 -0.485 0.000 0.745 45 L CB -0.496 41.066 42.059 -0.828 0.000 0.894 45 L HN 0.157 nan 8.230 nan 0.000 0.432 46 I N -0.312 120.086 120.570 -0.286 0.000 2.226 46 I HA -0.264 3.906 4.170 0.000 0.000 0.245 46 I C 2.456 178.610 176.117 0.061 0.000 1.100 46 I CA 1.361 62.600 61.300 -0.102 0.000 1.374 46 I CB -1.337 36.618 38.000 -0.075 0.000 1.057 46 I HN 0.416 nan 8.210 nan 0.000 0.413 47 E N 0.197 120.427 120.200 0.050 0.000 2.110 47 E HA -0.231 4.119 4.350 0.000 0.000 0.193 47 E C 2.174 178.922 176.600 0.248 0.000 0.988 47 E CA 0.858 57.406 56.400 0.247 0.000 0.804 47 E CB -0.052 29.791 29.700 0.239 0.000 0.745 47 E HN 0.491 nan 8.360 nan 0.000 0.458 48 Q N -0.077 119.766 119.800 0.073 0.000 2.079 48 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 48 Q C 2.054 178.076 176.000 0.037 0.000 0.974 48 Q CA 1.449 57.267 55.803 0.026 0.000 0.840 48 Q CB -0.524 28.170 28.738 -0.073 0.000 0.898 48 Q HN 0.461 nan 8.270 nan 0.000 0.430 49 H N -0.632 118.368 119.070 -0.116 0.000 2.352 49 H HA -0.147 4.409 4.556 0.000 0.000 0.299 49 H C 0.438 175.668 175.328 -0.163 0.000 1.097 49 H CA 1.641 57.578 56.048 -0.185 0.000 1.311 49 H CB -0.023 29.564 29.762 -0.291 0.000 1.377 49 H HN 0.230 nan 8.280 nan 0.000 0.504 50 Y N 0.656 121.110 120.300 0.256 0.000 2.708 50 Y HA 0.106 4.656 4.550 0.000 0.000 0.287 50 Y C 1.615 177.767 175.900 0.419 0.000 1.145 50 Y CA -0.483 57.823 58.100 0.342 0.000 1.249 50 Y CB 0.318 38.990 38.460 0.353 0.000 1.152 50 Y HN 0.311 nan 8.280 nan 0.000 0.532 51 K N -0.159 120.441 120.400 0.333 0.000 2.211 51 K HA -0.216 4.104 4.320 0.000 0.000 0.204 51 K C 0.925 177.571 176.600 0.076 0.000 1.047 51 K CA 1.888 58.277 56.287 0.169 0.000 0.935 51 K CB -0.157 32.386 32.500 0.072 0.000 0.728 51 K HN 0.392 nan 8.250 nan 0.000 0.452 52 E N 0.379 120.660 120.200 0.136 0.000 2.409 52 E HA -0.086 4.264 4.350 0.000 0.000 0.198 52 E C 1.044 177.574 176.600 -0.116 0.000 1.024 52 E CA 0.560 56.957 56.400 -0.006 0.000 0.861 52 E CB 0.037 29.722 29.700 -0.025 0.000 0.788 52 E HN 0.512 nan 8.360 nan 0.000 0.521 53 H N -0.914 118.210 119.070 0.090 0.000 2.520 53 H HA 0.112 4.669 4.556 0.000 0.000 0.284 53 H C 1.914 177.099 175.328 -0.239 0.000 1.037 53 H CA 0.582 56.664 56.048 0.057 0.000 1.168 53 H CB 0.576 30.528 29.762 0.317 0.000 1.497 53 H HN 0.151 nan 8.280 nan 0.000 0.547 54 S N 0.746 116.161 115.700 -0.475 0.000 2.419 54 S HA -0.137 4.333 4.470 0.000 0.000 0.235 54 S C 1.460 175.675 174.600 -0.642 0.000 1.019 54 S CA 1.029 58.529 58.200 -1.167 0.000 0.982 54 S CB 0.091 62.810 63.200 -0.801 0.000 0.789 54 S HN 0.267 nan 8.310 nan 0.000 0.490 55 E N 0.891 120.886 120.200 -0.341 0.000 2.479 55 E HA 0.210 4.560 4.350 0.000 0.000 0.193 55 E C 0.190 176.676 176.600 -0.190 0.000 1.049 55 E CA 0.128 56.398 56.400 -0.217 0.000 0.870 55 E CB -0.131 29.476 29.700 -0.156 0.000 0.944 55 E HN 0.605 nan 8.360 nan 0.000 0.492 56 Q N 0.520 120.167 119.800 -0.255 0.000 2.354 56 Q HA 0.086 4.426 4.340 0.000 0.000 0.244 56 Q C 1.416 177.209 176.000 -0.346 0.000 0.969 56 Q CA 0.091 55.661 55.803 -0.388 0.000 0.885 56 Q CB 1.211 29.439 28.738 -0.850 0.000 1.241 56 Q HN 0.121 nan 8.270 nan 0.000 0.461 57 S N 1.203 116.755 115.700 -0.246 0.000 2.419 57 S HA -0.194 4.276 4.470 0.000 0.000 0.233 57 S C 1.425 176.010 174.600 -0.024 0.000 1.016 57 S CA 1.506 59.660 58.200 -0.077 0.000 0.974 57 S CB -0.432 62.776 63.200 0.013 0.000 0.786 57 S HN 0.681 nan 8.310 nan 0.000 0.492 58 Y N -1.031 119.322 120.300 0.089 0.000 2.466 58 Y HA 0.438 4.988 4.550 0.000 0.000 0.272 58 Y C 1.626 177.567 175.900 0.069 0.000 1.169 58 Y CA -1.240 56.891 58.100 0.052 0.000 1.285 58 Y CB -0.959 37.506 38.460 0.009 0.000 1.078 58 Y HN 0.213 nan 8.280 nan 0.000 0.523 59 F N 1.986 121.826 119.950 -0.182 0.000 2.065 59 F HA -0.280 4.248 4.527 0.000 0.000 0.298 59 F C 2.377 178.194 175.800 0.028 0.000 1.112 59 F CA 2.254 60.217 58.000 -0.062 0.000 1.212 59 F CB -0.361 38.583 39.000 -0.093 0.000 0.975 59 F HN 0.196 nan 8.300 nan 0.000 0.476 60 N N 0.076 118.777 118.700 0.001 0.000 2.142 60 N HA -0.196 4.544 4.740 0.000 0.000 0.186 60 N C 1.382 176.843 175.510 -0.081 0.000 1.023 60 N CA 1.602 54.594 53.050 -0.097 0.000 0.852 60 N CB -0.262 38.244 38.487 0.032 0.000 0.998 60 N HN 0.312 nan 8.380 nan 0.000 0.424 61 D N 0.514 120.913 120.400 -0.001 0.000 2.123 61 D HA -0.144 4.496 4.640 0.000 0.000 0.196 61 D C 1.603 177.920 176.300 0.029 0.000 0.992 61 D CA 0.935 54.949 54.000 0.023 0.000 0.833 61 D CB -0.571 40.258 40.800 0.049 0.000 0.954 61 D HN 0.300 nan 8.370 nan 0.000 0.455 62 N N -0.172 118.532 118.700 0.007 0.000 2.142 62 N HA -0.112 4.628 4.740 0.000 0.000 0.186 62 N C 1.639 177.134 175.510 -0.024 0.000 1.023 62 N CA 1.046 54.099 53.050 0.005 0.000 0.852 62 N CB -0.267 38.167 38.487 -0.089 0.000 0.998 62 N HN 0.100 nan 8.380 nan 0.000 0.424 63 C N 0.336 119.522 119.300 -0.190 0.000 2.429 63 C HA -0.050 4.410 4.460 0.000 0.000 0.277 63 C C 2.144 177.077 174.990 -0.096 0.000 1.262 63 C CA 0.513 59.416 59.018 -0.192 0.000 1.733 63 C CB -1.035 26.483 27.740 -0.370 0.000 2.010 63 C HN 0.514 nan 8.230 nan 0.000 0.483 64 D N 0.167 120.533 120.400 -0.056 0.000 2.104 64 D HA -0.161 4.479 4.640 0.000 0.000 0.194 64 D C 1.744 178.061 176.300 0.029 0.000 0.994 64 D CA 1.245 55.238 54.000 -0.013 0.000 0.830 64 D CB -0.640 40.168 40.800 0.013 0.000 0.959 64 D HN 0.594 nan 8.370 nan 0.000 0.452 65 F N 0.757 120.672 119.950 -0.059 0.000 2.126 65 F HA -0.202 4.325 4.527 0.000 0.000 0.299 65 F C 2.125 177.905 175.800 -0.034 0.000 1.096 65 F CA 1.148 59.123 58.000 -0.041 0.000 1.255 65 F CB -0.025 38.949 39.000 -0.043 0.000 0.997 65 F HN -0.178 nan 8.300 nan 0.000 0.479 66 M N 0.724 120.116 119.600 -0.346 0.000 2.460 66 M HA -0.024 4.456 4.480 0.000 0.000 0.263 66 M C 1.821 177.927 176.300 -0.324 0.000 1.071 66 M CA 1.102 56.139 55.300 -0.439 0.000 1.096 66 M CB -0.979 31.539 32.600 -0.138 0.000 1.408 66 M HN 0.309 nan 8.290 nan 0.000 0.463 67 V N -2.488 117.290 119.914 -0.225 0.000 3.542 67 V HA 0.160 4.280 4.120 0.000 0.000 0.296 67 V C 1.684 177.686 176.094 -0.153 0.000 1.364 67 V CA 0.698 62.892 62.300 -0.177 0.000 1.118 67 V CB -0.894 30.853 31.823 -0.127 0.000 0.972 67 V HN 0.401 nan 8.190 nan 0.000 0.430 68 S N -0.277 115.317 115.700 -0.175 0.000 2.562 68 S HA 0.543 5.013 4.470 0.000 0.000 0.221 68 S C 0.920 175.458 174.600 -0.102 0.000 0.975 68 S CA 0.584 58.725 58.200 -0.097 0.000 0.918 68 S CB 0.029 63.215 63.200 -0.022 0.000 0.772 68 S HN 1.279 nan 8.310 nan 0.000 0.531 69 G N 0.358 109.054 108.800 -0.173 0.000 2.489 69 G HA2 0.547 4.507 3.960 0.000 0.000 0.305 69 G HA3 0.547 4.507 3.960 0.000 0.000 0.305 69 G C -3.600 171.114 174.900 -0.310 0.000 1.311 69 G CA -1.154 43.838 45.100 -0.181 0.000 0.813 69 G HN 0.080 nan 8.290 nan 0.000 0.480 70 P HA 0.561 nan 4.420 nan 0.000 0.272 70 P C -0.542 176.345 177.300 -0.689 0.000 1.240 70 P CA -0.222 62.396 63.100 -0.804 0.000 0.791 70 P CB 0.954 31.846 31.700 -1.347 0.000 0.978 71 I N 0.940 121.221 120.570 -0.483 0.000 2.647 71 I HA 0.397 4.567 4.170 0.000 0.000 0.295 71 I C -0.374 175.782 176.117 0.066 0.000 1.078 71 I CA -0.799 60.423 61.300 -0.129 0.000 1.048 71 I CB 1.975 39.834 38.000 -0.235 0.000 1.239 71 I HN 0.101 nan 8.210 nan 0.000 0.421 72 I N 4.151 124.885 120.570 0.274 0.000 2.378 72 I HA 0.275 4.445 4.170 0.000 0.000 0.291 72 I C -0.093 176.087 176.117 0.105 0.000 0.992 72 I CA -0.312 61.169 61.300 0.301 0.000 1.154 72 I CB 1.870 40.095 38.000 0.375 0.000 1.315 72 I HN 0.538 nan 8.210 nan 0.000 0.448 73 S N 7.262 123.048 115.700 0.143 0.000 2.462 73 S HA 0.803 5.273 4.470 0.000 0.000 0.294 73 S C -0.657 174.099 174.600 0.259 0.000 1.144 73 S CA -0.662 57.532 58.200 -0.009 0.000 1.088 73 S CB 1.361 64.453 63.200 -0.180 0.000 1.009 73 S HN 0.457 nan 8.310 nan 0.000 0.484 74 I N 2.198 122.845 120.570 0.129 0.000 2.582 74 I HA 0.377 4.547 4.170 0.000 0.000 0.292 74 I C -1.061 174.968 176.117 -0.147 0.000 1.066 74 I CA -1.209 60.060 61.300 -0.051 0.000 1.053 74 I CB 2.392 40.200 38.000 -0.319 0.000 1.241 74 I HN 0.395 nan 8.210 nan 0.000 0.421 75 V N 6.084 125.805 119.914 -0.321 0.000 2.370 75 V HA 0.344 4.464 4.120 0.000 0.000 0.279 75 V C -0.736 175.181 176.094 -0.296 0.000 1.029 75 V CA -0.430 61.706 62.300 -0.275 0.000 0.870 75 V CB 0.746 32.343 31.823 -0.377 0.000 0.984 75 V HN 0.438 nan 8.190 nan 0.000 0.451 76 Y N 2.716 122.980 120.300 -0.059 0.000 2.420 76 Y HA 0.580 5.130 4.550 0.000 0.000 0.334 76 Y C 0.374 176.265 175.900 -0.015 0.000 1.094 76 Y CA -0.489 57.589 58.100 -0.036 0.000 1.126 76 Y CB 1.831 40.229 38.460 -0.103 0.000 1.217 76 Y HN 0.618 nan 8.280 nan 0.000 0.462 77 E N 1.227 121.580 120.200 0.255 0.000 2.248 77 E HA 0.725 5.075 4.350 0.000 0.000 0.267 77 E C -0.989 175.801 176.600 0.316 0.000 0.877 77 E CA -0.725 55.793 56.400 0.196 0.000 0.759 77 E CB 1.958 31.727 29.700 0.114 0.000 1.182 77 E HN 0.864 nan 8.360 nan 0.000 0.418 78 G N 1.377 110.347 108.800 0.283 0.000 2.387 78 G HA2 0.156 4.116 3.960 0.000 0.000 0.294 78 G HA3 0.156 4.116 3.960 0.000 0.000 0.294 78 G C -1.063 173.973 174.900 0.227 0.000 1.509 78 G CA -0.800 44.489 45.100 0.314 0.000 0.806 78 G HN 0.376 nan 8.290 nan 0.000 0.546 79 T N 1.939 116.580 114.554 0.145 0.000 2.867 79 T HA 0.315 4.665 4.350 0.000 0.000 0.297 79 T C 0.271 175.057 174.700 0.144 0.000 0.989 79 T CA 1.087 63.249 62.100 0.104 0.000 1.159 79 T CB 0.319 69.218 68.868 0.051 0.000 0.928 79 T HN 0.634 nan 8.240 nan 0.000 0.538 80 D N 1.389 121.854 120.400 0.107 0.000 2.751 80 D HA -0.234 4.406 4.640 0.000 0.000 0.233 80 D C 1.240 177.609 176.300 0.116 0.000 1.149 80 D CA 0.784 54.840 54.000 0.092 0.000 0.682 80 D CB -0.996 39.849 40.800 0.076 0.000 1.068 80 D HN 0.736 nan 8.370 nan 0.000 0.429 81 A N -0.249 122.647 122.820 0.126 0.000 1.972 81 A HA -0.151 4.169 4.320 0.000 0.000 0.219 81 A C 2.373 179.867 177.584 -0.150 0.000 1.169 81 A CA 1.235 53.264 52.037 -0.013 0.000 0.635 81 A CB -0.219 18.754 19.000 -0.045 0.000 0.810 81 A HN 0.478 nan 8.150 nan 0.000 0.446 82 I N 0.451 120.987 120.570 -0.056 0.000 2.113 82 I HA -0.266 3.905 4.170 0.000 0.000 0.238 82 I C 2.970 179.050 176.117 -0.062 0.000 1.070 82 I CA 1.754 63.018 61.300 -0.061 0.000 1.332 82 I CB -0.413 37.578 38.000 -0.016 0.000 1.044 82 I HN 0.507 nan 8.210 nan 0.000 0.402 83 S N 0.793 116.479 115.700 -0.024 0.000 2.383 83 S HA -0.171 4.299 4.470 0.000 0.000 0.227 83 S C 1.955 176.545 174.600 -0.017 0.000 1.026 83 S CA 0.906 59.097 58.200 -0.014 0.000 0.981 83 S CB -0.399 62.806 63.200 0.008 0.000 0.818 83 S HN 0.365 nan 8.310 nan 0.000 0.472 84 K N 0.920 121.321 120.400 0.001 0.000 2.057 84 K HA 0.165 4.485 4.320 0.000 0.000 0.206 84 K C 2.056 178.630 176.600 -0.044 0.000 1.050 84 K CA 1.533 57.847 56.287 0.046 0.000 0.935 84 K CB -0.359 32.285 32.500 0.241 0.000 0.715 84 K HN 0.406 nan 8.250 nan 0.000 0.439 85 I N 0.749 121.197 120.570 -0.204 0.000 2.439 85 I HA -0.199 3.971 4.170 0.000 0.000 0.251 85 I C 2.298 178.326 176.117 -0.147 0.000 1.139 85 I CA 0.643 61.784 61.300 -0.265 0.000 1.438 85 I CB -0.084 37.645 38.000 -0.451 0.000 1.085 85 I HN 0.107 nan 8.210 nan 0.000 0.427 86 R N 0.962 121.395 120.500 -0.112 0.000 2.091 86 R HA -0.118 4.222 4.340 0.000 0.000 0.238 86 R C 2.308 178.578 176.300 -0.050 0.000 1.136 86 R CA 1.332 57.386 56.100 -0.077 0.000 0.959 86 R CB -0.576 29.689 30.300 -0.058 0.000 0.856 86 R HN 0.414 nan 8.270 nan 0.000 0.437 87 R N 0.330 120.809 120.500 -0.035 0.000 2.092 87 R HA -0.001 4.339 4.340 0.000 0.000 0.231 87 R C 2.466 178.755 176.300 -0.018 0.000 1.119 87 R CA 0.916 57.007 56.100 -0.017 0.000 0.970 87 R CB -0.328 29.971 30.300 -0.001 0.000 0.864 87 R HN 0.178 nan 8.270 nan 0.000 0.440 88 L N 0.700 121.909 121.223 -0.024 0.000 2.083 88 L HA -0.213 4.127 4.340 0.000 0.000 0.209 88 L C 2.834 179.684 176.870 -0.032 0.000 1.083 88 L CA 1.314 56.140 54.840 -0.023 0.000 0.752 88 L CB -0.503 41.539 42.059 -0.028 0.000 0.899 88 L HN 0.327 nan 8.230 nan 0.000 0.433 89 Q N 0.443 120.215 119.800 -0.047 0.000 2.020 89 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 89 Q C 0.842 176.827 176.000 -0.025 0.000 0.982 89 Q CA 1.189 56.967 55.803 -0.041 0.000 0.838 89 Q CB 0.097 28.801 28.738 -0.056 0.000 0.899 89 Q HN 0.444 nan 8.270 nan 0.000 0.423 90 G N 0.944 109.730 108.800 -0.024 0.000 2.699 90 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 90 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 90 G C -0.991 173.901 174.900 -0.014 0.000 1.301 90 G CA -0.215 44.875 45.100 -0.016 0.000 0.816 90 G HN 0.518 nan 8.290 nan 0.000 0.595 91 N N -0.285 118.409 118.700 -0.011 0.000 2.441 91 N HA 0.117 4.857 4.740 0.000 0.000 0.251 91 N C 1.991 177.493 175.510 -0.012 0.000 1.242 91 N CA 0.732 53.777 53.050 -0.008 0.000 0.898 91 N CB 0.499 38.982 38.487 -0.007 0.000 1.100 91 N HN 0.635 nan 8.380 nan 0.000 0.443 92 T N 0.797 115.344 114.554 -0.010 0.000 2.759 92 T HA -0.158 4.192 4.350 0.000 0.000 0.269 92 T C 0.947 175.624 174.700 -0.039 0.000 1.042 92 T CA 0.842 62.928 62.100 -0.023 0.000 1.140 92 T CB -0.209 68.644 68.868 -0.024 0.000 0.864 92 T HN 0.487 nan 8.240 nan 0.000 0.455 93 N N 2.017 120.698 118.700 -0.030 0.000 2.422 93 N HA 0.129 4.869 4.740 0.000 0.000 0.264 93 N C -2.286 173.206 175.510 -0.030 0.000 1.063 93 N CA -2.083 50.946 53.050 -0.035 0.000 0.959 93 N CB 1.802 40.275 38.487 -0.024 0.000 1.087 93 N HN -0.030 nan 8.380 nan 0.000 0.483 94 P HA -0.022 nan 4.420 nan 0.000 0.228 94 P C 1.079 178.365 177.300 -0.023 0.000 1.151 94 P CA 0.863 63.945 63.100 -0.030 0.000 0.770 94 P CB 0.313 31.990 31.700 -0.038 0.000 0.786 95 L N -2.229 118.981 121.223 -0.021 0.000 2.554 95 L HA 0.101 4.441 4.340 0.000 0.000 0.226 95 L C 1.936 178.799 176.870 -0.012 0.000 1.137 95 L CA 0.804 55.635 54.840 -0.015 0.000 0.863 95 L CB -0.432 41.619 42.059 -0.014 0.000 0.985 95 L HN -0.002 nan 8.230 nan 0.000 0.451 96 A N -1.052 121.761 122.820 -0.013 0.000 2.066 96 A HA 0.130 4.450 4.320 0.000 0.000 0.198 96 A C 1.140 178.719 177.584 -0.009 0.000 1.405 96 A CA 0.173 52.205 52.037 -0.009 0.000 0.973 96 A CB 0.096 19.091 19.000 -0.007 0.000 1.026 96 A HN 0.276 nan 8.150 nan 0.000 0.474 97 S N 1.008 116.701 115.700 -0.012 0.000 2.546 97 S HA 0.498 4.968 4.470 0.000 0.000 0.290 97 S C 0.316 174.910 174.600 -0.010 0.000 1.290 97 S CA -0.003 58.190 58.200 -0.011 0.000 1.069 97 S CB 0.699 63.890 63.200 -0.014 0.000 0.846 97 S HN 1.176 nan 8.310 nan 0.000 0.495 98 A N 4.447 127.262 122.820 -0.008 0.000 2.331 98 A HA 0.625 4.945 4.320 0.000 0.000 0.283 98 A C -2.347 175.233 177.584 -0.007 0.000 1.142 98 A CA -2.069 49.964 52.037 -0.007 0.000 0.812 98 A CB -0.393 18.604 19.000 -0.005 0.000 1.074 98 A HN 0.678 nan 8.150 nan 0.000 0.497 99 P HA 0.205 nan 4.420 nan 0.000 0.263 99 P C 1.117 178.414 177.300 -0.005 0.000 1.175 99 P CA 2.029 65.125 63.100 -0.006 0.000 0.761 99 P CB 0.609 32.306 31.700 -0.005 0.000 0.794 100 G N 1.308 110.105 108.800 -0.005 0.000 2.254 100 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 100 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 100 G C 0.381 175.278 174.900 -0.006 0.000 1.003 100 G CA 0.234 45.331 45.100 -0.005 0.000 0.622 100 G HN 0.817 nan 8.290 nan 0.000 0.507 101 T N -0.685 113.865 114.554 -0.007 0.000 2.874 101 T HA 0.707 5.057 4.350 0.000 0.000 0.281 101 T C 1.741 176.435 174.700 -0.010 0.000 0.994 101 T CA -0.051 62.043 62.100 -0.009 0.000 1.015 101 T CB 1.597 70.459 68.868 -0.011 0.000 1.028 101 T HN 0.236 nan 8.240 nan 0.000 0.523 102 I N 0.489 121.051 120.570 -0.012 0.000 2.127 102 I HA -0.149 4.021 4.170 0.000 0.000 0.241 102 I C 3.113 179.225 176.117 -0.008 0.000 1.075 102 I CA 1.429 62.723 61.300 -0.011 0.000 1.334 102 I CB -0.315 37.678 38.000 -0.013 0.000 1.040 102 I HN 0.662 nan 8.210 nan 0.000 0.405 103 R N 0.433 120.927 120.500 -0.009 0.000 2.090 103 R HA -0.056 4.284 4.340 0.000 0.000 0.228 103 R C 2.424 178.718 176.300 -0.011 0.000 1.110 103 R CA 1.236 57.330 56.100 -0.009 0.000 0.973 103 R CB -0.676 29.618 30.300 -0.010 0.000 0.869 103 R HN 0.455 nan 8.270 nan 0.000 0.440 104 G N 0.975 109.768 108.800 -0.011 0.000 2.442 104 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 104 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 104 G C 0.823 175.718 174.900 -0.009 0.000 1.141 104 G CA 1.049 46.143 45.100 -0.010 0.000 0.763 104 G HN 0.218 nan 8.290 nan 0.000 0.554 105 D N -0.328 120.067 120.400 -0.008 0.000 2.240 105 D HA 0.110 4.750 4.640 0.000 0.000 0.206 105 D C 2.388 178.684 176.300 -0.007 0.000 0.963 105 D CA 0.467 54.463 54.000 -0.007 0.000 0.863 105 D CB 0.290 41.086 40.800 -0.006 0.000 0.973 105 D HN 0.359 nan 8.370 nan 0.000 0.501 106 L N -0.605 120.614 121.223 -0.007 0.000 2.803 106 L HA 0.382 4.722 4.340 0.000 0.000 0.246 106 L C 0.703 177.570 176.870 -0.005 0.000 1.100 106 L CA -0.129 54.708 54.840 -0.005 0.000 0.919 106 L CB 0.537 42.594 42.059 -0.002 0.000 1.285 106 L HN -0.188 nan 8.230 nan 0.000 0.522 107 A N 0.218 123.032 122.820 -0.009 0.000 2.305 107 A HA 0.517 4.837 4.320 0.000 0.000 0.322 107 A C 0.008 177.577 177.584 -0.025 0.000 1.187 107 A CA -0.157 51.870 52.037 -0.016 0.000 0.825 107 A CB 0.641 19.632 19.000 -0.016 0.000 1.164 107 A HN 0.135 nan 8.150 nan 0.000 0.498 108 N N 0.281 118.960 118.700 -0.035 0.000 2.305 108 N HA 0.198 4.938 4.740 0.000 0.000 0.248 108 N C -1.431 174.045 175.510 -0.055 0.000 1.290 108 N CA 0.006 53.033 53.050 -0.038 0.000 0.873 108 N CB 0.441 38.910 38.487 -0.030 0.000 1.261 108 N HN 0.794 nan 8.380 nan 0.000 0.504 109 D N -1.177 119.178 120.400 -0.074 0.000 2.753 109 D HA 0.204 4.844 4.640 0.000 0.000 0.224 109 D C 0.557 176.785 176.300 -0.120 0.000 1.213 109 D CA -0.601 53.337 54.000 -0.104 0.000 0.833 109 D CB 1.317 42.032 40.800 -0.141 0.000 1.607 109 D HN -0.112 nan 8.370 nan 0.000 0.463 110 I N 2.213 122.704 120.570 -0.130 0.000 2.394 110 I HA 0.169 4.339 4.170 0.000 0.000 0.251 110 I C 1.600 177.597 176.117 -0.200 0.000 1.136 110 I CA 1.884 63.096 61.300 -0.146 0.000 1.425 110 I CB -0.010 37.901 38.000 -0.149 0.000 1.079 110 I HN 0.547 nan 8.210 nan 0.000 0.425 111 G N -0.761 107.889 108.800 -0.250 0.000 2.497 111 G HA2 -0.005 3.955 3.960 0.000 0.000 0.210 111 G HA3 -0.005 3.955 3.960 0.000 0.000 0.210 111 G C 0.546 175.189 174.900 -0.430 0.000 1.177 111 G CA -0.249 44.655 45.100 -0.326 0.000 0.822 111 G HN 0.415 nan 8.290 nan 0.000 0.550 112 E N 1.821 121.701 120.200 -0.534 0.000 1.814 112 E HA 0.120 4.470 4.350 0.000 0.000 0.264 112 E C -0.264 176.226 176.600 -0.182 0.000 1.179 112 E CA -0.205 55.842 56.400 -0.588 0.000 0.972 112 E CB 0.160 29.528 29.700 -0.553 0.000 1.077 112 E HN 0.562 nan 8.360 nan 0.000 0.417 113 N N 3.320 121.992 118.700 -0.047 0.000 2.299 113 N HA 0.102 4.842 4.740 0.000 0.000 0.246 113 N C 0.589 176.140 175.510 0.068 0.000 1.254 113 N CA -0.325 52.726 53.050 0.002 0.000 0.879 113 N CB 0.120 38.594 38.487 -0.021 0.000 1.214 113 N HN 0.434 nan 8.380 nan 0.000 0.510 114 L N -1.732 119.568 121.223 0.129 0.000 4.081 114 L HA -0.276 4.064 4.340 0.000 0.000 0.374 114 L C -0.006 176.933 176.870 0.115 0.000 0.713 114 L CA 1.769 56.682 54.840 0.121 0.000 2.809 114 L CB -1.037 41.058 42.059 0.061 0.000 0.820 114 L HN 0.489 nan 8.230 nan 0.000 0.697 115 I N -1.303 119.332 120.570 0.108 0.000 2.692 115 I HA 0.417 4.587 4.170 0.000 0.000 0.293 115 I C -0.592 175.602 176.117 0.129 0.000 1.200 115 I CA -0.677 60.679 61.300 0.095 0.000 1.036 115 I CB 1.873 39.900 38.000 0.045 0.000 1.258 115 I HN 0.144 nan 8.210 nan 0.000 0.421 116 H N 6.456 125.556 119.070 0.051 0.000 2.463 116 H HA 0.865 5.421 4.556 0.000 0.000 0.332 116 H C -1.180 174.177 175.328 0.048 0.000 1.127 116 H CA -0.122 55.974 56.048 0.081 0.000 1.238 116 H CB 1.784 31.597 29.762 0.086 0.000 1.478 116 H HN 0.730 nan 8.280 nan 0.000 0.499 117 A N 3.310 125.717 122.820 -0.688 0.000 2.455 117 A HA 0.457 4.777 4.320 0.000 0.000 0.300 117 A C -0.608 176.665 177.584 -0.518 0.000 1.040 117 A CA -0.792 50.995 52.037 -0.417 0.000 0.697 117 A CB 1.214 20.091 19.000 -0.205 0.000 1.265 117 A HN 0.768 nan 8.150 nan 0.000 0.407 118 S N 1.111 116.715 115.700 -0.159 0.000 2.558 118 S HA 0.137 4.607 4.470 0.000 0.000 0.291 118 S C 0.745 175.318 174.600 -0.044 0.000 1.306 118 S CA 0.734 58.933 58.200 -0.001 0.000 1.056 118 S CB 0.530 63.783 63.200 0.088 0.000 0.836 118 S HN 0.832 nan 8.310 nan 0.000 0.504 119 D N -0.413 119.988 120.400 0.002 0.000 2.379 119 D HA 0.096 4.737 4.640 0.000 0.000 0.208 119 D C 0.471 176.780 176.300 0.014 0.000 1.065 119 D CA 0.062 54.062 54.000 0.002 0.000 0.848 119 D CB 0.050 40.866 40.800 0.027 0.000 0.949 119 D HN 0.434 nan 8.370 nan 0.000 0.509 120 S N -1.732 113.983 115.700 0.025 0.000 2.615 120 S HA 0.303 4.773 4.470 0.000 0.000 0.269 120 S C 0.419 175.038 174.600 0.031 0.000 1.161 120 S CA -0.843 57.373 58.200 0.025 0.000 0.817 120 S CB 1.482 64.699 63.200 0.028 0.000 1.131 120 S HN -0.129 nan 8.310 nan 0.000 0.467 121 E N 0.484 120.701 120.200 0.029 0.000 2.077 121 E HA -0.162 4.188 4.350 0.000 0.000 0.193 121 E C 0.741 177.364 176.600 0.038 0.000 0.989 121 E CA 1.599 58.018 56.400 0.033 0.000 0.800 121 E CB -0.166 29.551 29.700 0.028 0.000 0.746 121 E HN 0.601 nan 8.360 nan 0.000 0.452 122 D N 0.176 120.597 120.400 0.035 0.000 2.117 122 D HA -0.125 4.515 4.640 0.000 0.000 0.197 122 D C 2.238 178.565 176.300 0.044 0.000 0.987 122 D CA 1.608 55.629 54.000 0.035 0.000 0.829 122 D CB -0.285 40.532 40.800 0.028 0.000 0.961 122 D HN 0.142 nan 8.370 nan 0.000 0.460 123 S N 0.796 116.525 115.700 0.048 0.000 2.406 123 S HA -0.001 4.469 4.470 0.000 0.000 0.228 123 S C 2.192 176.842 174.600 0.084 0.000 1.020 123 S CA 0.973 59.209 58.200 0.059 0.000 0.965 123 S CB -0.223 63.016 63.200 0.065 0.000 0.798 123 S HN 0.241 nan 8.310 nan 0.000 0.488 124 A N 1.827 124.696 122.820 0.081 0.000 1.877 124 A HA 0.031 4.351 4.320 0.000 0.000 0.216 124 A C 2.415 180.063 177.584 0.105 0.000 1.186 124 A CA 1.739 53.835 52.037 0.098 0.000 0.620 124 A CB -1.218 17.825 19.000 0.070 0.000 0.822 124 A HN 0.430 nan 8.150 nan 0.000 0.443 125 V N 0.709 120.672 119.914 0.081 0.000 2.295 125 V HA -0.266 3.854 4.120 0.000 0.000 0.246 125 V C 2.234 178.385 176.094 0.094 0.000 1.049 125 V CA 2.382 64.730 62.300 0.080 0.000 1.024 125 V CB -0.858 31.000 31.823 0.058 0.000 0.648 125 V HN 0.516 nan 8.190 nan 0.000 0.447 126 D N -0.149 120.299 120.400 0.081 0.000 2.097 126 D HA -0.168 4.472 4.640 0.000 0.000 0.195 126 D C 2.234 178.604 176.300 0.117 0.000 0.989 126 D CA 1.461 55.506 54.000 0.075 0.000 0.827 126 D CB -0.204 40.623 40.800 0.045 0.000 0.966 126 D HN 0.567 nan 8.370 nan 0.000 0.456 127 E N 0.094 120.390 120.200 0.159 0.000 2.072 127 E HA -0.058 4.292 4.350 0.000 0.000 0.191 127 E C 2.360 179.215 176.600 0.426 0.000 0.985 127 E CA 0.320 56.898 56.400 0.297 0.000 0.801 127 E CB -0.000 29.875 29.700 0.292 0.000 0.750 127 E HN 0.284 nan 8.360 nan 0.000 0.452 128 I N 1.338 122.103 120.570 0.325 0.000 2.286 128 I HA -0.277 3.893 4.170 0.000 0.000 0.248 128 I C 2.613 178.948 176.117 0.364 0.000 1.115 128 I CA 1.287 62.816 61.300 0.381 0.000 1.392 128 I CB -0.365 37.768 38.000 0.221 0.000 1.065 128 I HN 0.139 nan 8.210 nan 0.000 0.418 129 S N 0.904 116.740 115.700 0.226 0.000 2.423 129 S HA -0.091 4.379 4.470 0.000 0.000 0.231 129 S C 1.950 176.618 174.600 0.113 0.000 1.014 129 S CA 0.752 59.048 58.200 0.159 0.000 0.965 129 S CB -0.655 62.604 63.200 0.097 0.000 0.785 129 S HN 0.412 nan 8.310 nan 0.000 0.495 130 I N -0.574 120.050 120.570 0.089 0.000 2.233 130 I HA -0.057 4.113 4.170 0.000 0.000 0.243 130 I C 2.207 178.188 176.117 -0.225 0.000 1.093 130 I CA 1.334 62.566 61.300 -0.115 0.000 1.380 130 I CB -0.252 37.619 38.000 -0.215 0.000 1.067 130 I HN 0.345 nan 8.210 nan 0.000 0.413 131 W N -0.507 120.793 121.300 0.001 0.000 2.640 131 W HA 0.082 4.743 4.660 0.000 0.000 0.268 131 W C 0.465 176.761 176.519 -0.372 0.000 1.263 131 W CA 0.052 57.296 57.345 -0.168 0.000 1.344 131 W CB 0.146 29.490 29.460 -0.192 0.000 1.093 131 W HN -0.119 nan 8.180 nan 0.000 0.603 132 F N 0.803 120.936 119.950 0.305 0.000 2.584 132 F HA 0.292 4.819 4.527 -0.000 0.000 0.328 132 F C -1.607 174.267 175.800 0.124 0.000 1.407 132 F CA -2.060 56.063 58.000 0.204 0.000 1.145 132 F CB 0.551 39.657 39.000 0.176 0.000 1.440 132 F HN -0.275 nan 8.300 nan 0.000 0.580 133 P HA -0.115 nan 4.420 nan 0.000 0.220 133 P C 0.205 177.574 177.300 0.115 0.000 1.148 133 P CA 0.904 64.077 63.100 0.121 0.000 0.803 133 P CB 0.321 32.057 31.700 0.060 0.000 0.782 134 E N 0.000 120.278 120.200 0.130 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.462 56.400 0.104 0.000 0.976 134 E CB 0.000 29.771 29.700 0.119 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440