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 3eyc_1_B DATA FIRST_RESID 12 DATA SEQUENCE DVSGTWYLKA MTVDREFPEM NLESVTPMTL TTLXXXNLEA KVTMLISGRc DATA SEQUENCE QEVKAVLEKT DEPGKYTADG GKHVAYIIRS HVKDHYIFYS EGELHGKPVR DATA SEQUENCE GVKLVGRDPK NNLEALEDFE KAAGARGLST ESILIPRQSE TcS 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.370 176.300 0.117 0.000 2.045 12 D CA 0.000 54.068 54.000 0.113 0.000 0.868 12 D CB 0.000 40.861 40.800 0.102 0.000 0.688 13 V N 0.332 120.365 119.914 0.199 0.000 2.070 13 V HA -0.248 3.873 4.120 0.001 0.000 0.100 13 V C 0.511 176.760 176.094 0.258 0.000 0.533 13 V CA 1.556 63.953 62.300 0.162 0.000 1.406 13 V CB -1.908 29.854 31.823 -0.102 0.000 1.610 13 V HN 0.350 nan 8.190 nan 0.000 0.921 14 S N -0.828 114.991 115.700 0.198 0.000 2.585 14 S HA 0.711 5.182 4.470 0.001 0.000 0.277 14 S C 0.534 175.200 174.600 0.111 0.000 1.241 14 S CA 0.983 59.264 58.200 0.135 0.000 1.041 14 S CB 1.649 64.887 63.200 0.064 0.000 0.987 14 S HN 1.989 nan 8.310 nan 0.000 0.512 15 G N 2.134 110.971 108.800 0.060 0.000 2.416 15 G HA2 -0.118 3.843 3.960 0.001 0.000 0.203 15 G HA3 -0.118 3.843 3.960 0.001 0.000 0.203 15 G C -0.651 174.196 174.900 -0.088 0.000 1.227 15 G CA -0.485 44.586 45.100 -0.048 0.000 1.041 15 G HN 0.787 nan 8.290 nan 0.000 0.546 16 T N 0.753 115.149 114.554 -0.262 0.000 2.845 16 T HA 0.596 4.947 4.350 0.001 0.000 0.288 16 T C -0.740 173.601 174.700 -0.597 0.000 0.980 16 T CA 0.538 62.441 62.100 -0.329 0.000 1.071 16 T CB 0.839 69.525 68.868 -0.303 0.000 0.941 16 T HN 0.512 nan 8.240 nan 0.000 0.487 17 W N 1.081 122.184 121.300 -0.328 0.000 3.032 17 W HA 0.617 5.277 4.660 0.001 0.000 0.341 17 W C -1.397 174.833 176.519 -0.482 0.000 1.202 17 W CA -0.994 56.201 57.345 -0.250 0.000 1.132 17 W CB 1.351 30.727 29.460 -0.139 0.000 1.465 17 W HN 0.523 nan 8.180 nan 0.000 0.576 18 Y N 1.655 122.090 120.300 0.226 0.000 2.425 18 Y HA 0.465 5.016 4.550 0.002 0.000 0.344 18 Y C -0.280 175.674 175.900 0.089 0.000 0.969 18 Y CA -1.239 56.922 58.100 0.102 0.000 1.052 18 Y CB 1.480 39.968 38.460 0.047 0.000 1.215 18 Y HN 0.092 nan 8.280 nan 0.000 0.451 19 L N 4.822 126.136 121.223 0.153 0.000 2.342 19 L HA 0.305 4.646 4.340 0.001 0.000 0.285 19 L C 0.399 177.314 176.870 0.074 0.000 1.095 19 L CA 0.197 55.077 54.840 0.066 0.000 0.843 19 L CB 0.075 42.130 42.059 -0.007 0.000 1.201 19 L HN 0.659 nan 8.230 nan 0.000 0.445 20 K N 4.336 124.773 120.400 0.062 0.000 2.334 20 K HA 0.499 4.820 4.320 0.001 0.000 0.195 20 K C 0.193 176.725 176.600 -0.113 0.000 1.045 20 K CA 0.551 56.845 56.287 0.013 0.000 1.004 20 K CB 0.557 33.098 32.500 0.070 0.000 0.837 20 K HN 0.619 nan 8.250 nan 0.000 0.510 21 A N 1.674 124.365 122.820 -0.215 0.000 2.608 21 A HA 0.708 5.029 4.320 0.001 0.000 0.292 21 A C -1.465 175.902 177.584 -0.361 0.000 1.066 21 A CA -0.948 50.828 52.037 -0.435 0.000 0.676 21 A CB 1.343 19.786 19.000 -0.929 0.000 1.277 21 A HN 0.217 nan 8.150 nan 0.000 0.413 22 M N -0.280 119.214 119.600 -0.177 0.000 2.490 22 M HA 0.622 5.103 4.480 0.001 0.000 0.286 22 M C -0.502 175.974 176.300 0.294 0.000 1.185 22 M CA -0.281 55.121 55.300 0.170 0.000 0.912 22 M CB 1.649 34.301 32.600 0.088 0.000 1.744 22 M HN 1.020 nan 8.290 nan 0.000 0.494 23 T N 0.607 115.396 114.554 0.390 0.000 2.907 23 T HA 0.560 4.911 4.350 0.001 0.000 0.298 23 T C 0.199 174.992 174.700 0.155 0.000 1.017 23 T CA -0.481 61.775 62.100 0.261 0.000 1.118 23 T CB 1.143 70.131 68.868 0.200 0.000 0.948 23 T HN 1.162 nan 8.240 nan 0.000 0.531 24 V N 0.463 120.448 119.914 0.119 0.000 2.394 24 V HA 0.461 4.582 4.120 0.001 0.000 0.282 24 V C -0.074 176.075 176.094 0.092 0.000 1.031 24 V CA -1.026 61.325 62.300 0.086 0.000 0.881 24 V CB 1.386 33.251 31.823 0.070 0.000 0.982 24 V HN 0.982 nan 8.190 nan 0.000 0.451 25 D N 3.946 124.400 120.400 0.090 0.000 2.351 25 D HA 0.253 4.894 4.640 0.001 0.000 0.251 25 D C 0.925 177.322 176.300 0.161 0.000 1.137 25 D CA -0.167 53.910 54.000 0.129 0.000 0.879 25 D CB 1.550 42.433 40.800 0.139 0.000 1.181 25 D HN 0.676 nan 8.370 nan 0.000 0.448 26 R N 2.036 122.620 120.500 0.141 0.000 2.240 26 R HA -0.019 4.322 4.340 0.001 0.000 0.203 26 R C 1.291 177.666 176.300 0.126 0.000 1.011 26 R CA 0.247 56.417 56.100 0.117 0.000 1.007 26 R CB 0.354 30.701 30.300 0.078 0.000 0.911 26 R HN 0.469 nan 8.270 nan 0.000 0.468 27 E N 0.056 120.360 120.200 0.174 0.000 2.501 27 E HA -0.130 4.221 4.350 0.001 0.000 0.203 27 E C -0.521 176.015 176.600 -0.106 0.000 1.072 27 E CA 0.971 57.409 56.400 0.064 0.000 0.885 27 E CB 0.048 29.845 29.700 0.162 0.000 0.813 27 E HN 0.207 nan 8.360 nan 0.000 0.556 28 F N 0.464 120.426 119.950 0.021 0.000 3.094 28 F HA 0.221 4.749 4.527 0.002 0.000 0.385 28 F C -2.155 173.657 175.800 0.020 0.000 1.231 28 F CA -1.824 56.187 58.000 0.018 0.000 1.207 28 F CB 1.881 40.881 39.000 0.001 0.000 1.703 28 F HN -0.216 nan 8.300 nan 0.000 0.610 29 P HA 0.230 nan 4.420 nan 0.000 0.209 29 P C -0.060 177.303 177.300 0.104 0.000 1.843 29 P CA 0.179 63.342 63.100 0.105 0.000 0.985 29 P CB 0.163 31.898 31.700 0.059 0.000 1.904 30 E N -0.415 119.872 120.200 0.145 0.000 2.410 30 E HA 0.099 4.450 4.350 0.001 0.000 0.188 30 E C -0.169 176.505 176.600 0.123 0.000 0.980 30 E CA -0.215 56.263 56.400 0.130 0.000 1.513 30 E CB -0.153 29.641 29.700 0.157 0.000 2.654 30 E HN 0.093 nan 8.360 nan 0.000 1.016 31 M N 2.449 122.126 119.600 0.128 0.000 2.158 31 M HA 0.376 4.857 4.480 0.001 0.000 0.326 31 M C -0.826 175.486 176.300 0.020 0.000 1.014 31 M CA -0.518 54.814 55.300 0.054 0.000 0.961 31 M CB 0.915 33.510 32.600 -0.009 0.000 1.327 31 M HN 0.030 nan 8.290 nan 0.000 0.393 32 N N 2.461 121.177 118.700 0.027 0.000 2.426 32 N HA 0.326 5.067 4.740 0.001 0.000 0.257 32 N C -1.052 174.460 175.510 0.003 0.000 1.002 32 N CA -0.598 52.463 53.050 0.018 0.000 0.942 32 N CB 0.880 39.383 38.487 0.027 0.000 1.112 32 N HN 0.525 nan 8.380 nan 0.000 0.499 33 L N 3.637 124.856 121.223 -0.008 0.000 2.597 33 L HA 0.080 4.420 4.340 0.001 0.000 0.271 33 L C 0.859 177.726 176.870 -0.005 0.000 1.157 33 L CA 0.895 55.726 54.840 -0.014 0.000 0.928 33 L CB 0.047 42.092 42.059 -0.023 0.000 1.216 33 L HN 0.724 nan 8.230 nan 0.000 0.481 34 E N 1.743 121.942 120.200 -0.003 0.000 2.102 34 E HA 0.085 4.436 4.350 0.001 0.000 0.190 34 E C 0.222 176.822 176.600 -0.000 0.000 0.971 34 E CA 0.549 56.949 56.400 0.001 0.000 0.821 34 E CB 0.353 30.055 29.700 0.003 0.000 0.777 34 E HN 0.622 nan 8.360 nan 0.000 0.460 35 S N -0.439 115.259 115.700 -0.003 0.000 2.596 35 S HA 0.496 4.967 4.470 0.001 0.000 0.270 35 S C -1.926 172.673 174.600 -0.003 0.000 1.155 35 S CA -0.806 57.394 58.200 0.000 0.000 0.827 35 S CB 2.107 65.308 63.200 0.003 0.000 1.130 35 S HN -0.028 nan 8.310 nan 0.000 0.467 36 V N 2.829 122.746 119.914 0.006 0.000 2.888 36 V HA 0.795 4.916 4.120 0.001 0.000 0.309 36 V C 0.045 176.150 176.094 0.018 0.000 1.114 36 V CA 0.216 62.517 62.300 0.001 0.000 0.940 36 V CB 1.943 33.765 31.823 -0.002 0.000 1.021 36 V HN 1.271 nan 8.190 nan 0.000 0.426 37 T N 4.662 119.214 114.554 -0.003 0.000 2.862 37 T HA 0.649 5.000 4.350 0.001 0.000 0.276 37 T C -2.592 172.088 174.700 -0.034 0.000 0.974 37 T CA -1.739 60.360 62.100 -0.002 0.000 0.966 37 T CB 1.447 70.302 68.868 -0.022 0.000 1.072 37 T HN 0.616 nan 8.240 nan 0.000 0.538 38 P HA 0.149 nan 4.420 nan 0.000 0.270 38 P C -0.775 176.387 177.300 -0.231 0.000 1.223 38 P CA -0.386 62.540 63.100 -0.290 0.000 0.785 38 P CB 0.390 31.892 31.700 -0.330 0.000 0.923 39 M N 1.165 120.600 119.600 -0.275 0.000 2.268 39 M HA 0.279 4.760 4.480 0.001 0.000 0.344 39 M C -0.845 175.401 176.300 -0.091 0.000 1.106 39 M CA -0.102 55.115 55.300 -0.138 0.000 1.010 39 M CB 1.130 33.678 32.600 -0.086 0.000 1.649 39 M HN 0.151 nan 8.290 nan 0.000 0.443 40 T N 5.615 120.128 114.554 -0.068 0.000 2.749 40 T HA 0.492 4.843 4.350 0.001 0.000 0.287 40 T C -0.983 173.713 174.700 -0.006 0.000 0.970 40 T CA -0.502 61.577 62.100 -0.036 0.000 0.980 40 T CB 0.801 69.638 68.868 -0.051 0.000 0.924 40 T HN 0.471 nan 8.240 nan 0.000 0.456 41 L N 4.467 125.726 121.223 0.060 0.000 2.280 41 L HA 0.486 4.827 4.340 0.001 0.000 0.287 41 L C -0.058 176.826 176.870 0.024 0.000 1.023 41 L CA -0.119 54.743 54.840 0.036 0.000 0.819 41 L CB 1.073 43.190 42.059 0.096 0.000 1.212 41 L HN 0.647 nan 8.230 nan 0.000 0.420 42 T N 1.767 116.315 114.554 -0.010 0.000 2.770 42 T HA 0.371 4.722 4.350 0.001 0.000 0.283 42 T C -0.003 174.691 174.700 -0.009 0.000 0.988 42 T CA -0.584 61.512 62.100 -0.006 0.000 0.957 42 T CB 0.789 69.650 68.868 -0.013 0.000 0.930 42 T HN 0.569 nan 8.240 nan 0.000 0.443 43 T N 4.855 119.412 114.554 0.004 0.000 2.775 43 T HA 0.303 4.653 4.350 0.001 0.000 0.287 43 T C 0.864 175.571 174.700 0.010 0.000 0.909 43 T CA -0.542 61.563 62.100 0.009 0.000 1.081 43 T CB -0.296 68.585 68.868 0.022 0.000 0.891 43 T HN 0.364 nan 8.240 nan 0.000 0.544 49 L N 1.378 122.623 121.223 0.037 0.000 2.388 49 L HA 0.502 4.843 4.340 0.001 0.000 0.264 49 L C -0.205 176.622 176.870 -0.072 0.000 0.998 49 L CA -0.422 54.386 54.840 -0.054 0.000 0.817 49 L CB 2.265 44.217 42.059 -0.177 0.000 1.338 49 L HN 0.373 nan 8.230 nan 0.000 0.414 50 E N 1.425 121.583 120.200 -0.068 0.000 2.155 50 E HA 0.680 5.031 4.350 0.001 0.000 0.264 50 E C -1.178 175.369 176.600 -0.089 0.000 0.886 50 E CA -0.637 55.722 56.400 -0.068 0.000 0.752 50 E CB 1.804 31.476 29.700 -0.046 0.000 1.133 50 E HN 0.605 nan 8.360 nan 0.000 0.414 51 A N 4.488 127.241 122.820 -0.113 0.000 2.303 51 A HA 0.485 4.806 4.320 0.001 0.000 0.320 51 A C -0.636 176.878 177.584 -0.116 0.000 1.192 51 A CA -0.596 51.361 52.037 -0.134 0.000 0.821 51 A CB 0.924 19.805 19.000 -0.198 0.000 1.188 51 A HN 0.381 nan 8.150 nan 0.000 0.492 52 K N 2.180 122.522 120.400 -0.098 0.000 2.397 52 K HA 0.679 5.000 4.320 0.001 0.000 0.253 52 K C -2.119 174.426 176.600 -0.092 0.000 0.932 52 K CA -0.379 55.856 56.287 -0.087 0.000 0.795 52 K CB 1.956 34.417 32.500 -0.065 0.000 1.159 52 K HN 0.823 nan 8.250 nan 0.000 0.424 53 V N 2.394 122.252 119.914 -0.093 0.000 3.098 53 V HA 0.442 4.563 4.120 0.001 0.000 0.294 53 V C -1.549 174.500 176.094 -0.075 0.000 1.351 53 V CA -0.384 61.862 62.300 -0.089 0.000 0.999 53 V CB 2.493 34.252 31.823 -0.107 0.000 1.104 53 V HN 0.862 nan 8.190 nan 0.000 0.438 54 T N 7.553 122.071 114.554 -0.060 0.000 2.794 54 T HA 0.680 5.030 4.350 0.001 0.000 0.280 54 T C -0.367 174.307 174.700 -0.043 0.000 0.987 54 T CA -0.348 61.724 62.100 -0.047 0.000 0.993 54 T CB 1.175 70.022 68.868 -0.035 0.000 0.939 54 T HN 0.652 nan 8.240 nan 0.000 0.449 55 M N 3.114 122.689 119.600 -0.043 0.000 2.321 55 M HA 0.417 4.898 4.480 0.001 0.000 0.315 55 M C -0.928 175.356 176.300 -0.026 0.000 1.052 55 M CA -1.091 54.186 55.300 -0.039 0.000 0.936 55 M CB 2.136 34.703 32.600 -0.055 0.000 1.639 55 M HN 0.335 nan 8.290 nan 0.000 0.433 56 L N 5.395 126.608 121.223 -0.018 0.000 2.334 56 L HA 0.464 4.805 4.340 0.001 0.000 0.286 56 L C -1.171 175.694 176.870 -0.009 0.000 1.108 56 L CA 0.387 55.221 54.840 -0.010 0.000 0.875 56 L CB -0.306 41.750 42.059 -0.005 0.000 1.246 56 L HN 0.579 nan 8.230 nan 0.000 0.439 57 I N 4.343 124.909 120.570 -0.008 0.000 2.354 57 I HA 0.242 4.413 4.170 0.001 0.000 0.286 57 I C 0.616 176.739 176.117 0.010 0.000 1.007 57 I CA -0.663 60.634 61.300 -0.005 0.000 1.167 57 I CB 1.076 39.066 38.000 -0.017 0.000 1.320 57 I HN 0.648 nan 8.210 nan 0.000 0.458 58 S N 4.805 120.514 115.700 0.014 0.000 3.631 58 S HA -0.210 4.261 4.470 0.001 0.000 0.366 58 S C 1.166 175.778 174.600 0.020 0.000 0.993 58 S CA 0.806 59.020 58.200 0.022 0.000 1.167 58 S CB -1.204 62.017 63.200 0.035 0.000 0.909 58 S HN 1.314 nan 8.310 nan 0.000 0.478 59 G N 0.268 109.076 108.800 0.014 0.000 2.299 59 G HA2 -0.332 3.628 3.960 0.001 0.000 0.237 59 G HA3 -0.332 3.628 3.960 0.001 0.000 0.237 59 G C -0.023 174.883 174.900 0.010 0.000 1.027 59 G CA 0.433 45.540 45.100 0.012 0.000 0.619 59 G HN 0.848 nan 8.290 nan 0.000 0.513 60 R N 0.081 120.588 120.500 0.011 0.000 2.532 60 R HA 0.589 4.930 4.340 0.001 0.000 0.295 60 R C -0.307 175.996 176.300 0.003 0.000 0.968 60 R CA -0.351 55.754 56.100 0.009 0.000 0.916 60 R CB 0.812 31.121 30.300 0.015 0.000 1.124 60 R HN 0.193 nan 8.270 nan 0.000 0.463 61 c N 4.384 122.984 118.600 0.000 0.000 2.416 61 c HA 0.208 4.779 4.570 0.001 0.000 0.355 61 c C -0.065 174.020 174.090 -0.008 0.000 1.211 61 c CA -0.362 55.963 56.329 -0.006 0.000 1.699 61 c CB -0.192 42.314 42.510 -0.007 0.000 2.310 61 c HN 0.628 nan 8.230 nan 0.000 0.539 62 Q N 2.551 122.343 119.800 -0.013 0.000 2.340 62 Q HA 0.245 4.586 4.340 0.001 0.000 0.259 62 Q C -0.391 175.592 176.000 -0.029 0.000 0.964 62 Q CA -0.041 55.752 55.803 -0.016 0.000 0.900 62 Q CB 1.697 30.425 28.738 -0.016 0.000 1.228 62 Q HN 0.683 nan 8.270 nan 0.000 0.449 63 E N 2.255 122.439 120.200 -0.026 0.000 2.129 63 E HA 0.201 4.552 4.350 0.001 0.000 0.283 63 E C -0.688 175.885 176.600 -0.045 0.000 1.080 63 E CA -0.252 56.127 56.400 -0.035 0.000 0.867 63 E CB 1.138 30.821 29.700 -0.028 0.000 1.056 63 E HN 0.251 nan 8.360 nan 0.000 0.404 64 V N 4.032 123.909 119.914 -0.063 0.000 2.539 64 V HA 0.354 4.475 4.120 0.001 0.000 0.292 64 V C -0.003 176.041 176.094 -0.084 0.000 1.045 64 V CA -0.482 61.770 62.300 -0.080 0.000 0.945 64 V CB 1.481 33.239 31.823 -0.109 0.000 0.993 64 V HN 0.572 nan 8.190 nan 0.000 0.464 65 K N 2.824 123.175 120.400 -0.083 0.000 2.553 65 K HA 0.766 5.087 4.320 0.001 0.000 0.250 65 K C -1.271 175.277 176.600 -0.086 0.000 0.953 65 K CA -0.347 55.892 56.287 -0.080 0.000 0.800 65 K CB 1.906 34.373 32.500 -0.056 0.000 1.243 65 K HN 0.871 nan 8.250 nan 0.000 0.435 66 A N 2.892 125.652 122.820 -0.100 0.000 2.371 66 A HA 0.560 4.881 4.320 0.001 0.000 0.311 66 A C -1.504 176.036 177.584 -0.074 0.000 1.068 66 A CA -0.723 51.256 52.037 -0.097 0.000 0.744 66 A CB 1.959 20.878 19.000 -0.135 0.000 1.239 66 A HN 0.466 nan 8.150 nan 0.000 0.435 67 V N 4.807 124.694 119.914 -0.046 0.000 2.311 67 V HA 0.482 4.602 4.120 0.001 0.000 0.275 67 V C -0.782 175.309 176.094 -0.004 0.000 1.022 67 V CA -0.498 61.787 62.300 -0.025 0.000 0.830 67 V CB 0.438 32.257 31.823 -0.007 0.000 1.012 67 V HN 0.687 nan 8.190 nan 0.000 0.452 68 L N 6.973 128.188 121.223 -0.014 0.000 2.268 68 L HA 0.513 4.853 4.340 0.001 0.000 0.289 68 L C 0.302 177.296 176.870 0.207 0.000 1.064 68 L CA -0.226 54.638 54.840 0.040 0.000 0.824 68 L CB 0.737 42.689 42.059 -0.179 0.000 1.202 68 L HN 0.616 nan 8.230 nan 0.000 0.433 69 E N 3.564 123.876 120.200 0.188 0.000 2.259 69 E HA 0.180 4.531 4.350 0.001 0.000 0.281 69 E C -0.300 176.359 176.600 0.098 0.000 1.037 69 E CA -0.545 55.937 56.400 0.136 0.000 0.854 69 E CB 1.531 31.264 29.700 0.055 0.000 1.051 69 E HN 0.335 nan 8.360 nan 0.000 0.409 70 K N 2.009 122.404 120.400 -0.009 0.000 2.336 70 K HA 0.081 4.402 4.320 0.001 0.000 0.262 70 K C -0.064 176.390 176.600 -0.243 0.000 0.992 70 K CA 0.176 56.276 56.287 -0.310 0.000 0.927 70 K CB 0.559 32.945 32.500 -0.191 0.000 0.956 70 K HN 0.663 nan 8.250 nan 0.000 0.495 71 T N -1.134 113.230 114.554 -0.315 0.000 2.742 71 T HA 0.223 4.574 4.350 0.001 0.000 0.282 71 T C 0.300 174.914 174.700 -0.143 0.000 1.025 71 T CA -0.831 61.157 62.100 -0.186 0.000 1.020 71 T CB 0.980 69.743 68.868 -0.176 0.000 1.317 71 T HN 0.490 nan 8.240 nan 0.000 0.538 72 D N 0.168 120.516 120.400 -0.087 0.000 2.269 72 D HA 0.029 4.670 4.640 0.001 0.000 0.208 72 D C 0.529 176.798 176.300 -0.052 0.000 0.963 72 D CA 0.857 54.823 54.000 -0.058 0.000 0.864 72 D CB 0.189 40.969 40.800 -0.034 0.000 0.936 72 D HN 0.706 nan 8.370 nan 0.000 0.505 73 E N 1.362 121.528 120.200 -0.058 0.000 2.115 73 E HA 0.231 4.582 4.350 0.001 0.000 0.282 73 E C -2.562 174.007 176.600 -0.052 0.000 0.987 73 E CA -2.395 53.990 56.400 -0.024 0.000 0.797 73 E CB 1.346 31.064 29.700 0.031 0.000 1.086 73 E HN -0.188 nan 8.360 nan 0.000 0.397 74 P HA 0.022 nan 4.420 nan 0.000 0.262 74 P C 0.399 177.720 177.300 0.035 0.000 1.182 74 P CA 1.120 64.209 63.100 -0.018 0.000 0.761 74 P CB 0.702 32.413 31.700 0.019 0.000 0.795 75 G N 1.897 110.719 108.800 0.038 0.000 2.199 75 G HA2 -0.268 3.693 3.960 0.001 0.000 0.254 75 G HA3 -0.268 3.693 3.960 0.001 0.000 0.254 75 G C 0.190 175.203 174.900 0.189 0.000 0.982 75 G CA 0.072 45.292 45.100 0.200 0.000 0.632 75 G HN 0.672 nan 8.290 nan 0.000 0.529 76 K N 0.109 120.467 120.400 -0.069 0.000 2.185 76 K HA 0.687 5.008 4.320 0.001 0.000 0.269 76 K C -0.886 175.477 176.600 -0.395 0.000 0.987 76 K CA -0.798 55.343 56.287 -0.244 0.000 0.865 76 K CB 0.725 33.105 32.500 -0.199 0.000 1.090 76 K HN 0.144 nan 8.250 nan 0.000 0.450 77 Y N 0.249 120.366 120.300 -0.304 0.000 2.605 77 Y HA 0.404 4.954 4.550 0.001 0.000 0.343 77 Y C 0.293 176.081 175.900 -0.185 0.000 1.036 77 Y CA -0.753 57.235 58.100 -0.186 0.000 1.065 77 Y CB 2.454 40.835 38.460 -0.131 0.000 1.288 77 Y HN 0.578 nan 8.280 nan 0.000 0.481 78 T N 0.244 114.840 114.554 0.069 0.000 2.887 78 T HA 0.938 5.289 4.350 0.001 0.000 0.292 78 T C -1.560 173.180 174.700 0.067 0.000 1.087 78 T CA -0.311 61.808 62.100 0.032 0.000 1.009 78 T CB 1.292 70.162 68.868 0.002 0.000 1.203 78 T HN 0.992 nan 8.240 nan 0.000 0.518 79 A N 1.320 124.187 122.820 0.077 0.000 2.610 79 A HA 0.655 4.976 4.320 0.001 0.000 0.291 79 A C -0.323 177.324 177.584 0.106 0.000 1.086 79 A CA 0.142 52.225 52.037 0.076 0.000 0.677 79 A CB 0.923 19.952 19.000 0.048 0.000 1.278 79 A HN 1.184 nan 8.150 nan 0.000 0.414 80 D N 0.101 120.551 120.400 0.084 0.000 2.686 80 D HA 0.083 4.724 4.640 0.001 0.000 0.235 80 D C 0.926 177.262 176.300 0.060 0.000 1.160 80 D CA 2.424 56.476 54.000 0.087 0.000 0.645 80 D CB -1.107 39.791 40.800 0.162 0.000 1.039 80 D HN 2.530 nan 8.370 nan 0.000 0.423 81 G N -0.214 108.611 108.800 0.041 0.000 2.350 81 G HA2 0.112 4.072 3.960 0.001 0.000 0.298 81 G HA3 0.112 4.072 3.960 0.001 0.000 0.298 81 G C 1.334 176.246 174.900 0.019 0.000 1.037 81 G CA 0.768 45.883 45.100 0.025 0.000 1.074 81 G HN 1.753 nan 8.290 nan 0.000 0.511 82 G N -0.626 108.187 108.800 0.023 0.000 2.196 82 G HA2 -0.377 3.584 3.960 0.001 0.000 0.268 82 G HA3 -0.377 3.584 3.960 0.001 0.000 0.268 82 G C 1.176 176.075 174.900 -0.002 0.000 0.975 82 G CA 1.425 46.531 45.100 0.010 0.000 0.648 82 G HN 0.992 nan 8.290 nan 0.000 0.538 83 K N -0.258 120.139 120.400 -0.005 0.000 2.486 83 K HA 0.050 4.371 4.320 0.001 0.000 0.194 83 K C 0.315 176.790 176.600 -0.209 0.000 1.033 83 K CA 0.448 56.683 56.287 -0.087 0.000 1.004 83 K CB 0.106 32.559 32.500 -0.078 0.000 0.798 83 K HN 0.546 nan 8.250 nan 0.000 0.495 84 H N -0.143 118.921 119.070 -0.009 0.000 2.840 84 H HA 0.246 4.803 4.556 0.001 0.000 0.340 84 H C -1.213 174.085 175.328 -0.050 0.000 1.004 84 H CA -0.602 55.433 56.048 -0.023 0.000 1.288 84 H CB 1.687 31.444 29.762 -0.009 0.000 1.607 84 H HN -0.259 nan 8.280 nan 0.000 0.522 85 V N 2.218 122.151 119.914 0.030 0.000 2.555 85 V HA 0.758 4.879 4.120 0.001 0.000 0.302 85 V C 0.073 176.042 176.094 -0.208 0.000 1.038 85 V CA -0.730 61.516 62.300 -0.089 0.000 0.887 85 V CB 1.576 33.352 31.823 -0.079 0.000 0.991 85 V HN 0.891 nan 8.190 nan 0.000 0.434 86 A N 3.763 126.372 122.820 -0.351 0.000 2.498 86 A HA 0.909 5.230 4.320 0.001 0.000 0.298 86 A C -1.840 175.371 177.584 -0.620 0.000 1.075 86 A CA -0.529 51.200 52.037 -0.514 0.000 0.714 86 A CB 1.511 20.202 19.000 -0.515 0.000 1.299 86 A HN 0.717 nan 8.150 nan 0.000 0.407 87 Y N 0.584 120.725 120.300 -0.265 0.000 2.361 87 Y HA 0.590 5.141 4.550 0.002 0.000 0.337 87 Y C -0.210 175.613 175.900 -0.128 0.000 0.965 87 Y CA -0.363 57.699 58.100 -0.063 0.000 1.091 87 Y CB 2.045 40.538 38.460 0.055 0.000 1.182 87 Y HN 0.491 nan 8.280 nan 0.000 0.450 88 I N 6.208 126.860 120.570 0.137 0.000 2.382 88 I HA 0.421 4.592 4.170 0.001 0.000 0.285 88 I C -0.613 175.660 176.117 0.260 0.000 1.007 88 I CA -0.660 60.731 61.300 0.152 0.000 1.142 88 I CB 0.806 38.839 38.000 0.056 0.000 1.289 88 I HN 0.496 nan 8.210 nan 0.000 0.453 89 I N 2.641 123.365 120.570 0.258 0.000 2.530 89 I HA 0.593 4.763 4.170 0.001 0.000 0.297 89 I C -0.105 176.104 176.117 0.154 0.000 1.011 89 I CA -0.969 60.453 61.300 0.205 0.000 1.107 89 I CB 1.613 39.683 38.000 0.117 0.000 1.285 89 I HN 0.503 nan 8.210 nan 0.000 0.436 90 R N 2.865 123.371 120.500 0.010 0.000 2.590 90 R HA 0.205 4.545 4.340 0.001 0.000 0.274 90 R C 0.194 176.387 176.300 -0.178 0.000 1.061 90 R CA 0.069 55.940 56.100 -0.382 0.000 1.081 90 R CB 0.898 31.038 30.300 -0.268 0.000 0.984 90 R HN 0.817 nan 8.270 nan 0.000 0.448 91 S N 0.272 115.849 115.700 -0.205 0.000 2.610 91 S HA -0.007 4.464 4.470 0.001 0.000 0.273 91 S C 1.282 175.903 174.600 0.035 0.000 1.274 91 S CA -0.545 57.651 58.200 -0.007 0.000 1.023 91 S CB 0.941 64.184 63.200 0.071 0.000 0.962 91 S HN 0.768 nan 8.310 nan 0.000 0.523 92 H N 2.541 121.596 119.070 -0.026 0.000 2.489 92 H HA 0.034 4.591 4.556 0.001 0.000 0.293 92 H C 0.048 175.371 175.328 -0.008 0.000 1.066 92 H CA 0.976 57.013 56.048 -0.018 0.000 1.305 92 H CB 0.163 29.915 29.762 -0.015 0.000 1.386 92 H HN 0.299 nan 8.280 nan 0.000 0.551 93 V N 2.792 122.695 119.914 -0.019 0.000 2.406 93 V HA 0.057 4.178 4.120 0.001 0.000 0.272 93 V C 0.404 176.552 176.094 0.090 0.000 1.043 93 V CA -0.588 61.680 62.300 -0.054 0.000 0.915 93 V CB 1.396 33.137 31.823 -0.136 0.000 0.988 93 V HN 0.212 nan 8.190 nan 0.000 0.466 94 K N 3.626 124.072 120.400 0.076 0.000 2.550 94 K HA -0.062 4.259 4.320 0.001 0.000 0.280 94 K C 0.247 176.996 176.600 0.249 0.000 0.987 94 K CA 0.611 56.970 56.287 0.120 0.000 1.048 94 K CB 0.043 32.582 32.500 0.065 0.000 0.879 94 K HN 0.844 nan 8.250 nan 0.000 0.491 95 D N 1.220 121.727 120.400 0.178 0.000 2.981 95 D HA -0.170 4.471 4.640 0.001 0.000 0.223 95 D C -1.149 175.222 176.300 0.119 0.000 1.151 95 D CA 1.191 55.287 54.000 0.159 0.000 0.827 95 D CB -1.437 39.356 40.800 -0.011 0.000 1.101 95 D HN 0.597 nan 8.370 nan 0.000 0.426 96 H N -1.725 117.497 119.070 0.253 0.000 2.895 96 H HA 0.661 5.218 4.556 0.002 0.000 0.373 96 H C -0.828 174.519 175.328 0.030 0.000 1.174 96 H CA -0.460 55.740 56.048 0.255 0.000 1.144 96 H CB 1.190 31.043 29.762 0.152 0.000 1.793 96 H HN -0.100 nan 8.280 nan 0.000 0.551 97 Y N 0.916 121.341 120.300 0.209 0.000 2.524 97 Y HA 0.386 4.937 4.550 0.001 0.000 0.347 97 Y C -0.819 175.179 175.900 0.163 0.000 1.005 97 Y CA -1.012 57.145 58.100 0.095 0.000 1.025 97 Y CB 1.641 40.031 38.460 -0.118 0.000 1.275 97 Y HN 0.388 nan 8.280 nan 0.000 0.460 98 I N 3.646 124.398 120.570 0.305 0.000 2.336 98 I HA 0.252 4.423 4.170 0.001 0.000 0.292 98 I C -0.728 175.595 176.117 0.343 0.000 0.991 98 I CA -0.739 60.750 61.300 0.315 0.000 1.227 98 I CB 0.791 38.923 38.000 0.220 0.000 1.366 98 I HN 0.511 nan 8.210 nan 0.000 0.466 99 F N 8.084 128.153 119.950 0.197 0.000 2.458 99 F HA 0.531 5.059 4.527 0.001 0.000 0.336 99 F C -1.290 174.639 175.800 0.215 0.000 1.114 99 F CA -0.670 57.421 58.000 0.152 0.000 0.987 99 F CB 1.467 40.493 39.000 0.044 0.000 1.130 99 F HN 0.424 nan 8.300 nan 0.000 0.458 100 Y N 5.101 125.208 120.300 -0.320 0.000 2.462 100 Y HA 0.683 5.234 4.550 0.001 0.000 0.346 100 Y C -1.275 174.419 175.900 -0.343 0.000 0.976 100 Y CA -0.755 57.273 58.100 -0.121 0.000 1.044 100 Y CB 1.882 40.338 38.460 -0.007 0.000 1.230 100 Y HN 0.704 nan 8.280 nan 0.000 0.455 101 S N 3.623 118.682 115.700 -1.068 0.000 2.547 101 S HA 0.639 5.109 4.470 0.001 0.000 0.270 101 S C -1.772 172.457 174.600 -0.619 0.000 1.150 101 S CA -1.100 56.664 58.200 -0.726 0.000 0.850 101 S CB 2.149 65.260 63.200 -0.148 0.000 1.118 101 S HN 0.707 nan 8.310 nan 0.000 0.461 102 E N 0.028 120.048 120.200 -0.299 0.000 2.266 102 E HA 0.745 5.096 4.350 0.001 0.000 0.268 102 E C -0.038 176.570 176.600 0.013 0.000 0.879 102 E CA -1.016 55.327 56.400 -0.096 0.000 0.762 102 E CB 2.162 31.858 29.700 -0.008 0.000 1.199 102 E HN 1.003 nan 8.360 nan 0.000 0.422 103 G N 1.761 110.556 108.800 -0.008 0.000 2.494 103 G HA2 0.297 4.258 3.960 0.001 0.000 0.308 103 G HA3 0.297 4.258 3.960 0.001 0.000 0.308 103 G C -1.388 173.382 174.900 -0.216 0.000 1.263 103 G CA -0.660 44.260 45.100 -0.301 0.000 0.840 103 G HN 0.412 nan 8.290 nan 0.000 0.479 104 E N -1.138 118.846 120.200 -0.360 0.000 2.312 104 E HA 0.686 5.037 4.350 0.001 0.000 0.267 104 E C -1.682 174.978 176.600 0.099 0.000 0.894 104 E CA -0.726 55.641 56.400 -0.054 0.000 0.773 104 E CB 2.985 32.648 29.700 -0.062 0.000 1.241 104 E HN 0.248 nan 8.360 nan 0.000 0.432 105 L N 1.752 123.093 121.223 0.197 0.000 2.482 105 L HA 0.265 4.606 4.340 0.001 0.000 0.269 105 L C -0.629 176.470 176.870 0.383 0.000 0.967 105 L CA 0.129 55.099 54.840 0.216 0.000 0.851 105 L CB 0.680 42.766 42.059 0.046 0.000 1.242 105 L HN 0.733 nan 8.230 nan 0.000 0.404 106 H N 3.828 123.028 119.070 0.217 0.000 2.741 106 H HA -0.245 4.312 4.556 0.001 0.000 0.305 106 H C 1.297 176.687 175.328 0.104 0.000 1.169 106 H CA 0.587 56.736 56.048 0.168 0.000 1.144 106 H CB -0.748 29.154 29.762 0.234 0.000 1.397 106 H HN 1.105 nan 8.280 nan 0.000 0.409 107 G N -0.490 108.427 108.800 0.196 0.000 2.498 107 G HA2 -0.348 3.613 3.960 0.001 0.000 0.229 107 G HA3 -0.348 3.613 3.960 0.001 0.000 0.229 107 G C 0.449 175.395 174.900 0.077 0.000 1.156 107 G CA 0.523 45.684 45.100 0.101 0.000 0.680 107 G HN 0.426 nan 8.290 nan 0.000 0.512 108 K N 1.772 122.223 120.400 0.085 0.000 2.219 108 K HA 0.440 4.760 4.320 0.001 0.000 0.258 108 K C -2.497 174.171 176.600 0.112 0.000 1.008 108 K CA -1.373 54.941 56.287 0.045 0.000 0.928 108 K CB 0.616 33.059 32.500 -0.095 0.000 0.983 108 K HN 0.134 nan 8.250 nan 0.000 0.484 109 P HA 0.067 nan 4.420 nan 0.000 0.279 109 P C -1.290 176.099 177.300 0.147 0.000 1.239 109 P CA -0.437 62.714 63.100 0.085 0.000 0.789 109 P CB 0.927 32.659 31.700 0.054 0.000 0.933 110 V N 0.765 120.754 119.914 0.125 0.000 2.932 110 V HA 0.878 4.999 4.120 0.001 0.000 0.307 110 V C -1.028 175.117 176.094 0.085 0.000 1.147 110 V CA -1.100 61.283 62.300 0.139 0.000 0.951 110 V CB 2.402 34.305 31.823 0.135 0.000 1.031 110 V HN 0.672 nan 8.190 nan 0.000 0.426 111 R N 2.148 122.699 120.500 0.085 0.000 2.643 111 R HA 0.965 5.305 4.340 0.001 0.000 0.269 111 R C -0.408 175.949 176.300 0.096 0.000 1.037 111 R CA -0.364 55.764 56.100 0.046 0.000 0.894 111 R CB 2.064 32.429 30.300 0.109 0.000 1.238 111 R HN 1.711 nan 8.270 nan 0.000 0.459 112 G N 0.647 109.494 108.800 0.079 0.000 2.576 112 G HA2 0.491 4.452 3.960 0.001 0.000 0.290 112 G HA3 0.491 4.452 3.960 0.001 0.000 0.290 112 G C -1.819 173.249 174.900 0.279 0.000 1.442 112 G CA -0.699 44.509 45.100 0.181 0.000 0.792 112 G HN 0.365 nan 8.290 nan 0.000 0.491 113 V N 0.577 120.678 119.914 0.311 0.000 2.555 113 V HA 0.647 4.768 4.120 0.001 0.000 0.302 113 V C -0.256 176.149 176.094 0.519 0.000 1.038 113 V CA -0.709 61.809 62.300 0.365 0.000 0.887 113 V CB 1.705 33.573 31.823 0.075 0.000 0.991 113 V HN 0.711 nan 8.190 nan 0.000 0.434 114 K N 3.660 124.391 120.400 0.552 0.000 2.422 114 K HA 0.675 4.996 4.320 0.001 0.000 0.251 114 K C -1.556 175.304 176.600 0.434 0.000 0.933 114 K CA -0.918 55.629 56.287 0.433 0.000 0.798 114 K CB 2.782 35.374 32.500 0.153 0.000 1.238 114 K HN 0.429 nan 8.250 nan 0.000 0.428 115 L N 3.227 124.594 121.223 0.240 0.000 2.296 115 L HA 0.493 4.834 4.340 0.001 0.000 0.286 115 L C -0.983 175.986 176.870 0.166 0.000 1.023 115 L CA -0.554 54.416 54.840 0.217 0.000 0.812 115 L CB 1.647 43.703 42.059 -0.005 0.000 1.223 115 L HN 0.489 nan 8.230 nan 0.000 0.421 116 V N 2.106 122.161 119.914 0.234 0.000 2.735 116 V HA 1.097 5.218 4.120 0.001 0.000 0.310 116 V C -0.221 176.107 176.094 0.391 0.000 1.061 116 V CA 0.116 62.560 62.300 0.240 0.000 0.913 116 V CB 1.232 33.096 31.823 0.068 0.000 1.005 116 V HN 0.984 nan 8.190 nan 0.000 0.428 117 G N 2.807 111.881 108.800 0.456 0.000 2.690 117 G HA2 0.529 4.490 3.960 0.001 0.000 0.291 117 G HA3 0.529 4.490 3.960 0.001 0.000 0.291 117 G C -0.141 174.943 174.900 0.306 0.000 1.403 117 G CA -0.883 44.382 45.100 0.275 0.000 0.864 117 G HN 0.595 nan 8.290 nan 0.000 0.480 118 R N -0.353 120.101 120.500 -0.076 0.000 2.115 118 R HA 0.018 4.359 4.340 0.001 0.000 0.230 118 R C 0.064 176.367 176.300 0.005 0.000 1.111 118 R CA 0.725 56.660 56.100 -0.275 0.000 0.976 118 R CB -0.146 29.918 30.300 -0.393 0.000 0.870 118 R HN 0.588 nan 8.270 nan 0.000 0.445 119 D N 0.440 120.801 120.400 -0.065 0.000 2.308 119 D HA 0.150 4.791 4.640 0.001 0.000 0.242 119 D C -1.645 174.490 176.300 -0.275 0.000 1.059 119 D CA -2.443 51.459 54.000 -0.164 0.000 0.830 119 D CB 1.872 42.606 40.800 -0.110 0.000 1.161 119 D HN -0.167 nan 8.370 nan 0.000 0.494 120 P HA -0.163 nan 4.420 nan 0.000 0.219 120 P C 0.193 177.345 177.300 -0.247 0.000 1.146 120 P CA 0.583 63.294 63.100 -0.649 0.000 0.808 120 P CB 0.214 31.334 31.700 -0.966 0.000 0.779 121 K N 1.116 121.404 120.400 -0.187 0.000 2.436 121 K HA 0.005 4.326 4.320 0.001 0.000 0.275 121 K C 0.082 176.668 176.600 -0.024 0.000 0.999 121 K CA -0.200 56.035 56.287 -0.088 0.000 0.980 121 K CB -0.130 32.329 32.500 -0.069 0.000 0.919 121 K HN -0.140 nan 8.250 nan 0.000 0.484 122 N N 2.629 121.318 118.700 -0.019 0.000 2.447 122 N HA -0.063 4.678 4.740 0.001 0.000 0.263 122 N C -0.877 174.642 175.510 0.014 0.000 1.226 122 N CA 0.331 53.380 53.050 -0.001 0.000 0.906 122 N CB 0.307 38.785 38.487 -0.014 0.000 1.060 122 N HN 0.432 nan 8.380 nan 0.000 0.468 123 N N 3.925 122.639 118.700 0.024 0.000 2.524 123 N HA 0.158 4.899 4.740 0.001 0.000 0.261 123 N C 0.533 176.020 175.510 -0.038 0.000 0.998 123 N CA -0.292 52.757 53.050 -0.002 0.000 0.915 123 N CB 0.711 39.198 38.487 0.001 0.000 1.187 123 N HN 0.469 nan 8.380 nan 0.000 0.507 124 L N 1.706 122.917 121.223 -0.020 0.000 2.131 124 L HA -0.092 4.249 4.340 0.001 0.000 0.210 124 L C 1.821 178.684 176.870 -0.011 0.000 1.092 124 L CA 0.886 55.720 54.840 -0.010 0.000 0.759 124 L CB -0.024 42.035 42.059 -0.000 0.000 0.903 124 L HN 0.477 nan 8.230 nan 0.000 0.435 125 E N 0.288 120.472 120.200 -0.028 0.000 2.152 125 E HA -0.121 4.230 4.350 0.001 0.000 0.192 125 E C 2.282 178.860 176.600 -0.036 0.000 0.983 125 E CA 1.238 57.628 56.400 -0.016 0.000 0.818 125 E CB -0.051 29.638 29.700 -0.019 0.000 0.758 125 E HN 0.460 nan 8.360 nan 0.000 0.467 126 A N 0.970 123.710 122.820 -0.133 0.000 1.930 126 A HA -0.085 4.235 4.320 0.001 0.000 0.215 126 A C 2.189 179.770 177.584 -0.004 0.000 1.176 126 A CA 0.723 52.645 52.037 -0.191 0.000 0.632 126 A CB -0.437 18.199 19.000 -0.607 0.000 0.819 126 A HN 0.218 nan 8.150 nan 0.000 0.445 127 L N 0.276 121.502 121.223 0.006 0.000 2.083 127 L HA -0.131 4.210 4.340 0.001 0.000 0.209 127 L C 2.200 179.174 176.870 0.175 0.000 1.083 127 L CA 2.521 57.411 54.840 0.084 0.000 0.752 127 L CB -0.588 41.486 42.059 0.025 0.000 0.899 127 L HN 0.611 nan 8.230 nan 0.000 0.433 128 E N -0.973 119.284 120.200 0.096 0.000 2.077 128 E HA -0.283 4.068 4.350 0.001 0.000 0.193 128 E C 1.782 178.432 176.600 0.083 0.000 0.989 128 E CA 1.416 57.865 56.400 0.081 0.000 0.800 128 E CB -0.043 29.685 29.700 0.047 0.000 0.746 128 E HN 0.618 nan 8.360 nan 0.000 0.452 129 D N -0.674 119.780 120.400 0.090 0.000 2.117 129 D HA -0.179 4.462 4.640 0.001 0.000 0.198 129 D C 1.727 178.089 176.300 0.104 0.000 0.982 129 D CA 1.019 55.065 54.000 0.077 0.000 0.828 129 D CB -0.235 40.617 40.800 0.087 0.000 0.967 129 D HN 0.259 nan 8.370 nan 0.000 0.464 130 F N 1.312 121.276 119.950 0.023 0.000 2.126 130 F HA -0.086 4.442 4.527 0.001 0.000 0.299 130 F C 2.106 177.927 175.800 0.035 0.000 1.096 130 F CA 1.478 59.505 58.000 0.046 0.000 1.255 130 F CB -0.203 38.833 39.000 0.060 0.000 0.997 130 F HN -0.054 nan 8.300 nan 0.000 0.479 131 E N 0.304 120.546 120.200 0.071 0.000 2.110 131 E HA -0.268 4.083 4.350 0.001 0.000 0.193 131 E C 2.202 178.729 176.600 -0.121 0.000 0.988 131 E CA 1.247 57.621 56.400 -0.043 0.000 0.804 131 E CB -0.184 29.569 29.700 0.089 0.000 0.745 131 E HN 0.449 nan 8.360 nan 0.000 0.458 132 K N 0.432 120.786 120.400 -0.078 0.000 2.097 132 K HA -0.101 4.220 4.320 0.001 0.000 0.205 132 K C 2.023 178.543 176.600 -0.132 0.000 1.050 132 K CA 1.063 57.298 56.287 -0.086 0.000 0.938 132 K CB -0.038 32.426 32.500 -0.060 0.000 0.718 132 K HN 0.049 nan 8.250 nan 0.000 0.442 133 A N 1.147 123.867 122.820 -0.166 0.000 1.898 133 A HA -0.030 4.291 4.320 0.001 0.000 0.216 133 A C 2.338 179.770 177.584 -0.253 0.000 1.181 133 A CA 1.611 53.534 52.037 -0.191 0.000 0.620 133 A CB -0.736 18.170 19.000 -0.156 0.000 0.819 133 A HN 0.467 nan 8.150 nan 0.000 0.442 134 A N -0.365 122.241 122.820 -0.357 0.000 1.940 134 A HA 0.092 4.413 4.320 0.001 0.000 0.219 134 A C 2.382 179.856 177.584 -0.184 0.000 1.176 134 A CA 1.974 53.827 52.037 -0.306 0.000 0.631 134 A CB -1.346 17.415 19.000 -0.399 0.000 0.814 134 A HN 0.706 nan 8.150 nan 0.000 0.446 135 G N -0.577 108.128 108.800 -0.159 0.000 2.418 135 G HA2 0.019 3.980 3.960 0.001 0.000 0.217 135 G HA3 0.019 3.980 3.960 0.001 0.000 0.217 135 G C 1.733 176.562 174.900 -0.119 0.000 1.158 135 G CA 1.350 46.384 45.100 -0.110 0.000 0.771 135 G HN 0.814 nan 8.290 nan 0.000 0.545 136 A N 0.441 123.174 122.820 -0.145 0.000 1.972 136 A HA 0.023 4.343 4.320 0.001 0.000 0.219 136 A C 2.335 179.800 177.584 -0.198 0.000 1.169 136 A CA 1.160 53.102 52.037 -0.159 0.000 0.635 136 A CB -0.181 18.717 19.000 -0.169 0.000 0.810 136 A HN 0.215 nan 8.150 nan 0.000 0.446 137 R N -1.086 119.271 120.500 -0.238 0.000 2.310 137 R HA 0.125 4.466 4.340 0.001 0.000 0.202 137 R C 1.172 177.380 176.300 -0.153 0.000 0.933 137 R CA 0.662 56.584 56.100 -0.298 0.000 1.054 137 R CB -0.756 29.296 30.300 -0.414 0.000 0.985 137 R HN 0.846 nan 8.270 nan 0.000 0.489 138 G N 1.255 109.991 108.800 -0.107 0.000 2.160 138 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 138 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 138 G C 0.333 175.219 174.900 -0.024 0.000 1.022 138 G CA 0.093 45.159 45.100 -0.056 0.000 0.741 138 G HN 0.362 nan 8.290 nan 0.000 0.508 139 L N 0.854 122.057 121.223 -0.033 0.000 3.122 139 L HA 0.205 4.546 4.340 0.001 0.000 0.274 139 L C 2.317 179.180 176.870 -0.012 0.000 1.222 139 L CA 0.627 55.466 54.840 -0.001 0.000 1.028 139 L CB 0.461 42.534 42.059 0.022 0.000 1.386 139 L HN 0.348 nan 8.230 nan 0.000 0.578 140 S N -1.395 114.288 115.700 -0.028 0.000 2.442 140 S HA -0.160 4.310 4.470 0.001 0.000 0.236 140 S C 1.770 176.374 174.600 0.007 0.000 1.007 140 S CA 1.525 59.712 58.200 -0.022 0.000 0.965 140 S CB -0.613 62.569 63.200 -0.030 0.000 0.773 140 S HN 0.551 nan 8.310 nan 0.000 0.504 141 T N -1.536 113.026 114.554 0.014 0.000 3.086 141 T HA 0.240 4.591 4.350 0.001 0.000 0.250 141 T C 0.350 175.073 174.700 0.038 0.000 1.074 141 T CA -0.409 61.705 62.100 0.024 0.000 0.988 141 T CB -0.095 68.785 68.868 0.019 0.000 0.988 141 T HN 0.182 nan 8.240 nan 0.000 0.530 142 E N 2.391 122.618 120.200 0.046 0.000 2.392 142 E HA 0.342 4.692 4.350 0.001 0.000 0.256 142 E C 0.096 176.741 176.600 0.076 0.000 1.145 142 E CA -0.096 56.342 56.400 0.063 0.000 0.929 142 E CB 0.747 30.492 29.700 0.075 0.000 0.998 142 E HN 0.255 nan 8.360 nan 0.000 0.442 143 S N 0.540 116.287 115.700 0.078 0.000 2.593 143 S HA 0.291 4.762 4.470 0.001 0.000 0.269 143 S C 0.545 175.212 174.600 0.111 0.000 1.334 143 S CA -0.283 57.965 58.200 0.081 0.000 1.015 143 S CB 0.324 63.564 63.200 0.066 0.000 0.912 143 S HN 0.265 nan 8.310 nan 0.000 0.541 144 I N 2.094 122.730 120.570 0.109 0.000 2.465 144 I HA 0.392 4.563 4.170 0.001 0.000 0.291 144 I C -1.115 175.042 176.117 0.066 0.000 1.014 144 I CA -0.731 60.650 61.300 0.136 0.000 1.093 144 I CB 1.739 39.849 38.000 0.182 0.000 1.267 144 I HN 0.332 nan 8.210 nan 0.000 0.431 145 L N 7.970 129.217 121.223 0.040 0.000 2.325 145 L HA 0.565 4.906 4.340 0.001 0.000 0.281 145 L C -0.904 175.942 176.870 -0.040 0.000 1.004 145 L CA -0.026 54.817 54.840 0.006 0.000 0.823 145 L CB 1.312 43.379 42.059 0.013 0.000 1.236 145 L HN 0.433 nan 8.230 nan 0.000 0.415 146 I N 8.146 128.691 120.570 -0.041 0.000 2.316 146 I HA 0.285 4.456 4.170 0.001 0.000 0.286 146 I C -1.747 174.351 176.117 -0.032 0.000 1.107 146 I CA -1.637 59.628 61.300 -0.059 0.000 1.219 146 I CB 0.720 38.688 38.000 -0.053 0.000 1.455 146 I HN 0.544 nan 8.210 nan 0.000 0.498 147 P HA -0.039 nan 4.420 nan 0.000 0.266 147 P C -0.314 176.984 177.300 -0.003 0.000 1.193 147 P CA -0.280 62.813 63.100 -0.011 0.000 0.770 147 P CB 0.780 32.474 31.700 -0.010 0.000 0.836 148 R N 2.376 122.876 120.500 -0.000 0.000 2.442 148 R HA 0.075 4.415 4.340 0.001 0.000 0.291 148 R C 0.080 176.388 176.300 0.014 0.000 1.069 148 R CA -0.217 55.884 56.100 0.003 0.000 1.022 148 R CB 0.308 30.609 30.300 0.002 0.000 0.976 148 R HN 0.437 nan 8.270 nan 0.000 0.443 149 Q N 1.898 121.709 119.800 0.018 0.000 2.241 149 Q HA 0.257 4.598 4.340 0.001 0.000 0.254 149 Q C -0.865 175.158 176.000 0.039 0.000 0.917 149 Q CA -0.220 55.611 55.803 0.046 0.000 0.919 149 Q CB 2.101 30.867 28.738 0.047 0.000 1.237 149 Q HN 0.593 nan 8.270 nan 0.000 0.434 150 S N 0.773 116.505 115.700 0.053 0.000 2.549 150 S HA 0.251 4.722 4.470 0.001 0.000 0.280 150 S C 0.318 174.947 174.600 0.047 0.000 1.109 150 S CA -0.492 57.730 58.200 0.037 0.000 0.905 150 S CB 1.013 64.225 63.200 0.020 0.000 1.081 150 S HN 0.441 nan 8.310 nan 0.000 0.477 151 E N 1.379 121.601 120.200 0.037 0.000 2.216 151 E HA 0.066 4.417 4.350 0.001 0.000 0.192 151 E C 0.898 177.506 176.600 0.013 0.000 0.988 151 E CA 0.878 57.298 56.400 0.034 0.000 0.834 151 E CB 0.025 29.741 29.700 0.026 0.000 0.772 151 E HN 0.805 nan 8.360 nan 0.000 0.479 152 T N -2.809 111.751 114.554 0.009 0.000 2.812 152 T HA 0.441 4.792 4.350 0.001 0.000 0.294 152 T C -0.631 174.069 174.700 -0.000 0.000 1.159 152 T CA -0.962 61.139 62.100 0.000 0.000 1.008 152 T CB 1.932 70.799 68.868 -0.001 0.000 1.289 152 T HN 0.030 nan 8.240 nan 0.000 0.514 153 c N 1.779 120.376 118.600 -0.005 0.000 2.298 153 c HA 0.844 5.415 4.570 0.001 0.000 0.323 153 c C 0.159 174.247 174.090 -0.003 0.000 1.284 153 c CA 0.021 56.347 56.329 -0.005 0.000 1.577 153 c CB -0.304 42.201 42.510 -0.009 0.000 2.249 153 c HN 0.972 nan 8.230 nan 0.000 0.497 154 S N 0.000 115.699 115.700 -0.001 0.000 2.498 154 S HA 0.000 4.471 4.470 0.001 0.000 0.327 154 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 154 S CB 0.000 63.200 63.200 0.000 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517