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 2z7a_1_D DATA FIRST_RESID 7 DATA SEQUENCE SPALIASQSS WRCVQAHDRE GWLALMADDV VIEDPIGKSV TNPDGSGIKG DATA SEQUENCE KEAVGAFFDT HIAANRLTVT CEETFPSSSP DEIAHILVLH SEFXXXFTSE DATA SEQUENCE VRGVFTYRVN KAGLITNMRG YWNLDMMTF 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.585 174.600 -0.024 0.000 1.055 7 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 7 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 8 P HA -0.013 nan 4.420 nan 0.000 0.215 8 P C 1.698 178.974 177.300 -0.039 0.000 1.153 8 P CA 2.287 65.370 63.100 -0.028 0.000 0.853 8 P CB -0.250 31.442 31.700 -0.014 0.000 0.788 9 A N -0.774 122.036 122.820 -0.018 0.000 1.933 9 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 9 A C 2.158 179.701 177.584 -0.068 0.000 1.175 9 A CA 1.438 53.469 52.037 -0.010 0.000 0.628 9 A CB -1.590 17.436 19.000 0.044 0.000 0.814 9 A HN 0.156 nan 8.150 nan 0.000 0.444 10 L N -0.118 121.072 121.223 -0.054 0.000 2.027 10 L HA -0.106 4.233 4.340 -0.002 0.000 0.206 10 L C 2.138 178.888 176.870 -0.200 0.000 1.074 10 L CA 1.480 56.273 54.840 -0.079 0.000 0.745 10 L CB -0.494 41.553 42.059 -0.020 0.000 0.898 10 L HN 0.309 nan 8.230 nan 0.000 0.433 11 I N 0.445 120.924 120.570 -0.151 0.000 2.053 11 I HA -0.356 3.813 4.170 -0.002 0.000 0.236 11 I C 2.727 178.695 176.117 -0.249 0.000 1.038 11 I CA 1.839 63.038 61.300 -0.169 0.000 1.304 11 I CB -1.963 35.977 38.000 -0.101 0.000 1.023 11 I HN 0.363 nan 8.210 nan 0.000 0.395 12 A N 0.914 123.611 122.820 -0.205 0.000 1.948 12 A HA -0.249 4.070 4.320 -0.002 0.000 0.220 12 A C 2.513 179.851 177.584 -0.409 0.000 1.177 12 A CA 2.876 54.785 52.037 -0.213 0.000 0.636 12 A CB -0.946 17.988 19.000 -0.110 0.000 0.815 12 A HN 0.633 nan 8.150 nan 0.000 0.449 13 S N 0.056 115.352 115.700 -0.672 0.000 2.343 13 S HA -0.267 4.202 4.470 -0.002 0.000 0.219 13 S C 1.967 175.528 174.600 -1.733 0.000 1.033 13 S CA 1.342 58.763 58.200 -1.297 0.000 1.014 13 S CB -0.840 61.514 63.200 -1.409 0.000 0.915 13 S HN 0.699 nan 8.310 nan 0.000 0.435 14 Q N 1.233 120.019 119.800 -1.691 0.000 2.173 14 Q HA -0.127 4.212 4.340 -0.002 0.000 0.208 14 Q C 2.485 178.116 176.000 -0.614 0.000 0.989 14 Q CA 1.757 56.733 55.803 -1.379 0.000 0.872 14 Q CB -0.473 27.857 28.738 -0.680 0.000 0.909 14 Q HN 0.569 nan 8.270 nan 0.000 0.420 15 S N 0.476 115.923 115.700 -0.422 0.000 2.355 15 S HA -0.161 4.308 4.470 -0.002 0.000 0.222 15 S C 2.025 176.604 174.600 -0.036 0.000 1.031 15 S CA 1.082 59.187 58.200 -0.159 0.000 0.993 15 S CB -0.340 62.794 63.200 -0.110 0.000 0.859 15 S HN 0.457 nan 8.310 nan 0.000 0.453 16 S N 0.862 116.529 115.700 -0.055 0.000 2.368 16 S HA -0.201 4.268 4.470 -0.002 0.000 0.226 16 S C 1.685 176.478 174.600 0.321 0.000 1.044 16 S CA 1.795 60.150 58.200 0.259 0.000 1.062 16 S CB -0.616 62.752 63.200 0.281 0.000 0.931 16 S HN 0.680 nan 8.310 nan 0.000 0.440 17 W N 1.482 122.833 121.300 0.086 0.000 2.342 17 W HA 0.042 4.700 4.660 -0.003 0.000 0.297 17 W C 2.808 179.319 176.519 -0.014 0.000 1.213 17 W CA 0.652 57.995 57.345 -0.003 0.000 1.251 17 W CB -1.395 28.020 29.460 -0.075 0.000 1.136 17 W HN 0.421 nan 8.180 nan 0.000 0.526 18 R N 0.018 120.640 120.500 0.203 0.000 2.062 18 R HA -0.125 4.214 4.340 -0.002 0.000 0.231 18 R C 2.274 178.644 176.300 0.117 0.000 1.136 18 R CA 2.286 58.463 56.100 0.127 0.000 0.948 18 R CB -0.720 29.628 30.300 0.079 0.000 0.845 18 R HN 0.040 nan 8.270 nan 0.000 0.430 19 C N -0.192 119.198 119.300 0.151 0.000 2.419 19 C HA -0.001 4.458 4.460 -0.002 0.000 0.281 19 C C 2.550 177.597 174.990 0.094 0.000 1.336 19 C CA 0.075 59.198 59.018 0.174 0.000 1.770 19 C CB -0.628 27.288 27.740 0.292 0.000 1.929 19 C HN 0.345 nan 8.230 nan 0.000 0.509 20 V N 0.630 120.527 119.914 -0.028 0.000 2.270 20 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 20 V C 2.522 178.472 176.094 -0.240 0.000 1.043 20 V CA 1.959 64.103 62.300 -0.261 0.000 1.014 20 V CB -0.672 30.988 31.823 -0.272 0.000 0.645 20 V HN 0.588 nan 8.190 nan 0.000 0.447 21 Q N -0.330 119.423 119.800 -0.079 0.000 2.167 21 Q HA -0.057 4.282 4.340 -0.002 0.000 0.202 21 Q C 2.007 178.083 176.000 0.126 0.000 0.970 21 Q CA 1.555 57.340 55.803 -0.029 0.000 0.855 21 Q CB -0.277 28.469 28.738 0.014 0.000 0.911 21 Q HN 0.647 nan 8.270 nan 0.000 0.438 22 A N -0.454 122.447 122.820 0.135 0.000 2.275 22 A HA 0.033 4.352 4.320 -0.002 0.000 0.212 22 A C -0.480 177.288 177.584 0.307 0.000 1.201 22 A CA 0.066 52.224 52.037 0.201 0.000 0.843 22 A CB -0.280 18.796 19.000 0.126 0.000 0.873 22 A HN 0.474 nan 8.150 nan 0.000 0.492 23 H N -1.019 118.124 119.070 0.123 0.000 2.899 23 H HA -0.160 4.395 4.556 -0.002 0.000 0.282 23 H C -0.192 175.354 175.328 0.363 0.000 1.198 23 H CA 0.877 57.099 56.048 0.289 0.000 1.140 23 H CB -1.621 28.241 29.762 0.167 0.000 1.317 23 H HN 0.542 nan 8.280 nan 0.000 0.375 24 D N 0.183 120.759 120.400 0.294 0.000 2.470 24 D HA 0.121 4.760 4.640 -0.002 0.000 0.226 24 D C 1.500 177.768 176.300 -0.054 0.000 1.196 24 D CA -0.054 54.022 54.000 0.127 0.000 0.979 24 D CB 0.143 41.014 40.800 0.118 0.000 1.059 24 D HN 0.458 nan 8.370 nan 0.000 0.515 25 R N 2.416 122.648 120.500 -0.446 0.000 2.096 25 R HA -0.210 4.129 4.340 -0.002 0.000 0.240 25 R C 1.409 177.522 176.300 -0.312 0.000 1.139 25 R CA 1.954 57.458 56.100 -0.993 0.000 0.952 25 R CB 0.192 29.951 30.300 -0.901 0.000 0.854 25 R HN 0.485 nan 8.270 nan 0.000 0.436 26 E N -1.307 118.804 120.200 -0.147 0.000 2.150 26 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 26 E C 1.964 178.568 176.600 0.007 0.000 0.985 26 E CA 1.003 57.373 56.400 -0.050 0.000 0.814 26 E CB -0.184 29.498 29.700 -0.030 0.000 0.752 26 E HN 0.534 nan 8.360 nan 0.000 0.466 27 G N 0.900 109.726 108.800 0.044 0.000 2.394 27 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.214 27 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.214 27 G C 1.092 176.089 174.900 0.162 0.000 1.176 27 G CA 0.379 45.532 45.100 0.088 0.000 0.786 27 G HN 0.263 nan 8.290 nan 0.000 0.533 28 W N 1.575 122.878 121.300 0.005 0.000 2.304 28 W HA -0.103 4.556 4.660 -0.002 0.000 0.315 28 W C 2.385 178.930 176.519 0.044 0.000 1.233 28 W CA 1.513 58.895 57.345 0.062 0.000 1.261 28 W CB -0.452 29.098 29.460 0.151 0.000 1.150 28 W HN 0.135 nan 8.180 nan 0.000 0.494 29 L N -0.214 121.028 121.223 0.031 0.000 2.156 29 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 29 L C 2.583 179.399 176.870 -0.091 0.000 1.095 29 L CA 1.045 55.819 54.840 -0.111 0.000 0.770 29 L CB -1.489 40.543 42.059 -0.045 0.000 0.914 29 L HN 0.008 nan 8.230 nan 0.000 0.439 30 A N 0.488 123.286 122.820 -0.037 0.000 2.019 30 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 30 A C 2.239 179.796 177.584 -0.046 0.000 1.164 30 A CA 1.254 53.272 52.037 -0.031 0.000 0.644 30 A CB -0.616 18.379 19.000 -0.008 0.000 0.805 30 A HN 0.383 nan 8.150 nan 0.000 0.449 31 L N -0.754 120.434 121.223 -0.058 0.000 2.191 31 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 31 L C 0.520 177.326 176.870 -0.106 0.000 1.103 31 L CA 0.203 54.999 54.840 -0.074 0.000 0.769 31 L CB -0.433 41.586 42.059 -0.067 0.000 0.908 31 L HN 0.326 nan 8.230 nan 0.000 0.438 32 M N 0.258 119.766 119.600 -0.152 0.000 2.216 32 M HA 0.308 4.787 4.480 -0.002 0.000 0.356 32 M C 0.505 176.746 176.300 -0.099 0.000 1.205 32 M CA -0.740 54.462 55.300 -0.163 0.000 1.122 32 M CB 0.664 33.119 32.600 -0.241 0.000 1.571 32 M HN -0.031 nan 8.290 nan 0.000 0.464 33 A N 2.615 125.389 122.820 -0.077 0.000 2.429 33 A HA 0.046 4.365 4.320 -0.002 0.000 0.242 33 A C 1.002 178.552 177.584 -0.057 0.000 1.088 33 A CA -0.024 51.981 52.037 -0.053 0.000 0.784 33 A CB 0.102 19.078 19.000 -0.039 0.000 1.038 33 A HN 0.881 nan 8.150 nan 0.000 0.501 34 D N -0.420 119.956 120.400 -0.041 0.000 2.234 34 D HA -0.089 4.550 4.640 -0.002 0.000 0.205 34 D C -0.087 176.192 176.300 -0.035 0.000 0.962 34 D CA 1.375 55.353 54.000 -0.036 0.000 0.855 34 D CB 0.094 40.880 40.800 -0.025 0.000 0.951 34 D HN 0.713 nan 8.370 nan 0.000 0.500 35 D N 0.821 121.201 120.400 -0.034 0.000 3.058 35 D HA 0.019 4.659 4.640 -0.002 0.000 0.272 35 D C 0.238 176.513 176.300 -0.043 0.000 1.350 35 D CA -0.471 53.509 54.000 -0.033 0.000 0.863 35 D CB 0.016 40.802 40.800 -0.023 0.000 1.064 35 D HN -0.180 nan 8.370 nan 0.000 0.488 36 V N 0.499 120.377 119.914 -0.061 0.000 2.673 36 V HA 0.124 4.243 4.120 -0.002 0.000 0.303 36 V C -0.305 175.741 176.094 -0.079 0.000 1.046 36 V CA -0.044 62.208 62.300 -0.080 0.000 1.126 36 V CB 1.249 32.996 31.823 -0.125 0.000 0.934 36 V HN 0.186 nan 8.190 nan 0.000 0.487 37 V N 8.312 128.179 119.914 -0.078 0.000 2.378 37 V HA 0.465 4.584 4.120 -0.002 0.000 0.288 37 V C -0.028 175.999 176.094 -0.111 0.000 1.016 37 V CA -0.435 61.815 62.300 -0.083 0.000 0.840 37 V CB 1.472 33.258 31.823 -0.062 0.000 0.994 37 V HN 0.717 nan 8.190 nan 0.000 0.431 38 I N 4.378 124.860 120.570 -0.148 0.000 2.321 38 I HA 0.407 4.576 4.170 -0.002 0.000 0.291 38 I C 0.139 176.161 176.117 -0.158 0.000 0.998 38 I CA -0.101 61.089 61.300 -0.183 0.000 1.227 38 I CB 1.320 39.134 38.000 -0.310 0.000 1.368 38 I HN 0.645 nan 8.210 nan 0.000 0.466 39 E N 5.037 125.160 120.200 -0.129 0.000 2.489 39 E HA 0.209 4.558 4.350 -0.002 0.000 0.232 39 E C -1.283 175.245 176.600 -0.120 0.000 0.990 39 E CA -0.331 55.989 56.400 -0.133 0.000 0.768 39 E CB 1.024 30.625 29.700 -0.166 0.000 1.270 39 E HN 0.357 nan 8.360 nan 0.000 0.423 40 D N 3.526 123.907 120.400 -0.031 0.000 2.404 40 D HA 0.206 4.845 4.640 -0.002 0.000 0.267 40 D C -2.569 173.791 176.300 0.099 0.000 1.194 40 D CA -2.181 51.912 54.000 0.155 0.000 0.910 40 D CB 1.132 42.161 40.800 0.383 0.000 1.090 40 D HN 0.114 nan 8.370 nan 0.000 0.511 41 P HA 0.383 nan 4.420 nan 0.000 0.297 41 P C 0.223 177.245 177.300 -0.463 0.000 1.307 41 P CA -0.720 61.931 63.100 -0.748 0.000 0.773 41 P CB 1.260 32.051 31.700 -1.514 0.000 1.265 42 I N -0.121 120.149 120.570 -0.501 0.000 2.618 42 I HA 0.372 4.541 4.170 -0.002 0.000 0.284 42 I C 1.296 177.217 176.117 -0.326 0.000 1.146 42 I CA 1.294 62.356 61.300 -0.397 0.000 1.425 42 I CB -1.006 36.692 38.000 -0.503 0.000 1.383 42 I HN 0.709 nan 8.210 nan 0.000 0.562 43 G N 5.201 113.866 108.800 -0.225 0.000 2.655 43 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.680 43 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.680 43 G C -0.699 174.109 174.900 -0.152 0.000 1.302 43 G CA -0.954 44.044 45.100 -0.170 0.000 0.872 43 G HN 0.592 nan 8.290 nan 0.000 0.540 44 K N 0.216 120.552 120.400 -0.108 0.000 2.339 44 K HA 0.596 4.915 4.320 -0.002 0.000 0.286 44 K C 0.205 176.751 176.600 -0.090 0.000 1.050 44 K CA 0.430 56.671 56.287 -0.076 0.000 0.956 44 K CB 1.201 33.675 32.500 -0.044 0.000 0.990 44 K HN 0.640 nan 8.250 nan 0.000 0.475 45 S N 1.153 116.808 115.700 -0.075 0.000 2.688 45 S HA 0.177 4.646 4.470 -0.002 0.000 0.275 45 S C 1.063 175.667 174.600 0.007 0.000 1.175 45 S CA -0.831 57.331 58.200 -0.064 0.000 0.818 45 S CB 1.124 64.213 63.200 -0.185 0.000 1.157 45 S HN 0.268 nan 8.310 nan 0.000 0.482 46 V N 1.884 121.826 119.914 0.046 0.000 2.278 46 V HA -0.201 3.919 4.120 -0.002 0.000 0.251 46 V C 2.469 178.624 176.094 0.101 0.000 1.062 46 V CA 2.717 65.067 62.300 0.083 0.000 1.038 46 V CB -1.489 30.396 31.823 0.104 0.000 0.646 46 V HN 1.016 nan 8.190 nan 0.000 0.447 47 T N -2.859 111.720 114.554 0.042 0.000 3.129 47 T HA 0.073 4.422 4.350 -0.002 0.000 0.251 47 T C 0.772 175.624 174.700 0.255 0.000 1.117 47 T CA 0.619 62.771 62.100 0.087 0.000 1.034 47 T CB -0.230 68.678 68.868 0.067 0.000 0.968 47 T HN 0.387 nan 8.240 nan 0.000 0.526 48 N N 1.373 120.139 118.700 0.109 0.000 2.725 48 N HA 0.364 5.103 4.740 -0.002 0.000 0.248 48 N C -2.657 172.879 175.510 0.043 0.000 1.402 48 N CA -2.225 50.866 53.050 0.069 0.000 0.766 48 N CB 1.710 40.177 38.487 -0.033 0.000 1.223 48 N HN -0.076 nan 8.380 nan 0.000 0.515 49 P HA -0.069 nan 4.420 nan 0.000 0.217 49 P C 0.177 177.494 177.300 0.027 0.000 1.150 49 P CA 1.298 64.433 63.100 0.057 0.000 0.832 49 P CB 0.239 31.987 31.700 0.079 0.000 0.787 50 D N -2.945 117.470 120.400 0.023 0.000 2.349 50 D HA 0.183 4.822 4.640 -0.002 0.000 0.214 50 D C 1.392 177.684 176.300 -0.014 0.000 1.063 50 D CA 0.365 54.369 54.000 0.006 0.000 0.847 50 D CB -0.930 39.877 40.800 0.011 0.000 0.933 50 D HN 0.141 nan 8.370 nan 0.000 0.513 51 G N 0.522 109.307 108.800 -0.026 0.000 2.196 51 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.268 51 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.268 51 G C 1.143 176.009 174.900 -0.056 0.000 0.975 51 G CA 0.924 45.992 45.100 -0.054 0.000 0.648 51 G HN 0.747 nan 8.290 nan 0.000 0.538 52 S N -0.358 115.321 115.700 -0.037 0.000 2.540 52 S HA 0.541 5.010 4.470 -0.002 0.000 0.218 52 S C 1.441 176.015 174.600 -0.043 0.000 0.977 52 S CA 0.915 59.092 58.200 -0.039 0.000 0.918 52 S CB 0.631 63.816 63.200 -0.025 0.000 0.806 52 S HN 2.463 nan 8.310 nan 0.000 0.496 53 G N 1.407 110.181 108.800 -0.042 0.000 2.712 53 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.683 53 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.683 53 G C -0.881 174.007 174.900 -0.021 0.000 1.320 53 G CA -0.559 44.512 45.100 -0.049 0.000 0.847 53 G HN 0.352 nan 8.290 nan 0.000 0.553 54 I N 0.813 121.355 120.570 -0.047 0.000 2.312 54 I HA 0.359 4.528 4.170 -0.002 0.000 0.290 54 I C 0.488 176.583 176.117 -0.037 0.000 1.008 54 I CA -0.420 60.870 61.300 -0.016 0.000 1.226 54 I CB 1.076 39.057 38.000 -0.031 0.000 1.371 54 I HN 0.440 nan 8.210 nan 0.000 0.468 55 K N 4.892 125.288 120.400 -0.007 0.000 2.293 55 K HA 0.672 4.991 4.320 -0.002 0.000 0.267 55 K C 0.263 176.857 176.600 -0.011 0.000 1.010 55 K CA -0.543 55.733 56.287 -0.017 0.000 0.875 55 K CB 1.690 34.184 32.500 -0.010 0.000 1.106 55 K HN 0.878 nan 8.250 nan 0.000 0.450 56 G N 2.066 110.848 108.800 -0.029 0.000 2.712 56 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.686 56 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.686 56 G C 0.277 175.161 174.900 -0.028 0.000 1.321 56 G CA -0.687 44.397 45.100 -0.026 0.000 0.813 56 G HN 0.641 nan 8.290 nan 0.000 0.599 57 K N 0.016 120.395 120.400 -0.035 0.000 2.127 57 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 57 K C 2.360 178.967 176.600 0.012 0.000 1.047 57 K CA 2.283 58.549 56.287 -0.034 0.000 0.927 57 K CB -0.040 32.439 32.500 -0.035 0.000 0.716 57 K HN 0.672 nan 8.250 nan 0.000 0.450 58 E N 0.306 120.522 120.200 0.026 0.000 2.028 58 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 58 E C 1.862 178.516 176.600 0.090 0.000 0.988 58 E CA 1.251 57.682 56.400 0.053 0.000 0.799 58 E CB -0.114 29.610 29.700 0.040 0.000 0.755 58 E HN 0.304 nan 8.360 nan 0.000 0.447 59 A N 0.424 123.294 122.820 0.083 0.000 1.969 59 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 59 A C 2.402 180.109 177.584 0.204 0.000 1.169 59 A CA 1.374 53.484 52.037 0.122 0.000 0.635 59 A CB -0.534 18.519 19.000 0.088 0.000 0.810 59 A HN 0.245 nan 8.150 nan 0.000 0.445 60 V N -0.083 119.928 119.914 0.161 0.000 2.358 60 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 60 V C 2.830 179.189 176.094 0.443 0.000 1.047 60 V CA 1.676 64.119 62.300 0.238 0.000 1.035 60 V CB -1.524 30.277 31.823 -0.037 0.000 0.658 60 V HN 0.596 nan 8.190 nan 0.000 0.452 61 G N 0.312 109.282 108.800 0.282 0.000 2.599 61 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.219 61 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.219 61 G C 1.758 176.871 174.900 0.356 0.000 1.193 61 G CA 1.436 46.711 45.100 0.291 0.000 0.778 61 G HN 0.638 nan 8.290 nan 0.000 0.589 62 A N -0.149 122.835 122.820 0.275 0.000 2.019 62 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 62 A C 2.176 179.920 177.584 0.266 0.000 1.164 62 A CA 1.634 53.808 52.037 0.227 0.000 0.644 62 A CB -0.492 18.604 19.000 0.160 0.000 0.805 62 A HN 0.452 nan 8.150 nan 0.000 0.449 63 F N -0.721 119.378 119.950 0.249 0.000 2.102 63 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 63 F C 1.887 177.862 175.800 0.292 0.000 1.105 63 F CA 1.915 60.096 58.000 0.301 0.000 1.239 63 F CB -0.405 38.843 39.000 0.413 0.000 0.991 63 F HN 0.301 nan 8.300 nan 0.000 0.474 64 F N 1.535 121.738 119.950 0.423 0.000 2.043 64 F HA -0.304 4.222 4.527 -0.002 0.000 0.297 64 F C 2.309 178.112 175.800 0.006 0.000 1.121 64 F CA 2.306 60.408 58.000 0.170 0.000 1.199 64 F CB -0.671 38.504 39.000 0.292 0.000 0.968 64 F HN -0.032 nan 8.300 nan 0.000 0.478 65 D N -0.615 119.976 120.400 0.318 0.000 2.133 65 D HA -0.174 4.465 4.640 -0.002 0.000 0.195 65 D C 2.254 178.527 176.300 -0.044 0.000 0.997 65 D CA 2.078 56.178 54.000 0.167 0.000 0.840 65 D CB -0.926 39.969 40.800 0.159 0.000 0.947 65 D HN 0.326 nan 8.370 nan 0.000 0.452 66 T N -0.125 114.324 114.554 -0.175 0.000 2.809 66 T HA -0.065 4.284 4.350 -0.002 0.000 0.260 66 T C 1.509 175.916 174.700 -0.488 0.000 1.039 66 T CA 0.944 62.811 62.100 -0.389 0.000 1.141 66 T CB 0.020 68.517 68.868 -0.618 0.000 0.869 66 T HN 0.300 nan 8.240 nan 0.000 0.437 67 H N -0.847 118.054 119.070 -0.281 0.000 2.695 67 H HA 0.395 4.950 4.556 -0.002 0.000 0.267 67 H C 1.989 177.152 175.328 -0.275 0.000 0.973 67 H CA 0.329 56.222 56.048 -0.258 0.000 1.223 67 H CB 0.405 29.881 29.762 -0.476 0.000 1.442 67 H HN 0.304 nan 8.280 nan 0.000 0.478 68 I N 0.611 120.927 120.570 -0.424 0.000 2.685 68 I HA 0.052 4.221 4.170 -0.002 0.000 0.251 68 I C 2.612 178.320 176.117 -0.682 0.000 1.102 68 I CA 0.784 61.661 61.300 -0.706 0.000 1.442 68 I CB -0.130 37.141 38.000 -1.215 0.000 1.194 68 I HN 0.034 nan 8.210 nan 0.000 0.448 69 A N 0.910 123.339 122.820 -0.653 0.000 2.019 69 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 69 A C 2.352 179.970 177.584 0.057 0.000 1.164 69 A CA 1.800 53.744 52.037 -0.155 0.000 0.644 69 A CB -0.696 18.372 19.000 0.114 0.000 0.805 69 A HN 0.427 nan 8.150 nan 0.000 0.449 70 A N -0.975 121.860 122.820 0.024 0.000 2.169 70 A HA 0.090 4.409 4.320 -0.002 0.000 0.212 70 A C 0.970 178.644 177.584 0.150 0.000 1.153 70 A CA 0.409 52.532 52.037 0.143 0.000 0.756 70 A CB -0.234 18.896 19.000 0.216 0.000 0.813 70 A HN 0.439 nan 8.150 nan 0.000 0.471 71 N N 0.166 118.866 118.700 -0.000 0.000 2.399 71 N HA 0.242 4.981 4.740 -0.002 0.000 0.295 71 N C -0.632 174.805 175.510 -0.123 0.000 1.048 71 N CA -0.522 52.357 53.050 -0.285 0.000 0.886 71 N CB 1.057 39.297 38.487 -0.411 0.000 1.185 71 N HN 0.208 nan 8.380 nan 0.000 0.487 72 R N 4.069 124.434 120.500 -0.224 0.000 3.235 72 R HA 0.292 4.631 4.340 -0.002 0.000 0.232 72 R C -0.558 175.660 176.300 -0.136 0.000 1.475 72 R CA -0.327 55.718 56.100 -0.092 0.000 1.405 72 R CB -0.280 29.970 30.300 -0.083 0.000 1.266 72 R HN 0.499 nan 8.270 nan 0.000 0.650 73 L N 2.814 123.956 121.223 -0.135 0.000 2.276 73 L HA 0.339 4.678 4.340 -0.002 0.000 0.286 73 L C -0.590 176.217 176.870 -0.104 0.000 1.061 73 L CA -0.128 54.606 54.840 -0.176 0.000 0.807 73 L CB 1.699 43.603 42.059 -0.257 0.000 1.177 73 L HN 0.449 nan 8.230 nan 0.000 0.429 74 T N 3.794 118.301 114.554 -0.079 0.000 2.770 74 T HA 0.384 4.733 4.350 -0.002 0.000 0.283 74 T C -0.254 174.357 174.700 -0.149 0.000 0.988 74 T CA -0.502 61.545 62.100 -0.088 0.000 0.957 74 T CB 1.411 70.228 68.868 -0.086 0.000 0.930 74 T HN 0.226 nan 8.240 nan 0.000 0.443 75 V N 3.846 123.643 119.914 -0.194 0.000 2.432 75 V HA 0.399 4.518 4.120 -0.002 0.000 0.275 75 V C 0.475 176.367 176.094 -0.336 0.000 1.043 75 V CA -0.560 61.539 62.300 -0.334 0.000 0.925 75 V CB 1.043 32.605 31.823 -0.435 0.000 0.985 75 V HN 0.957 nan 8.190 nan 0.000 0.466 76 T N 3.958 118.297 114.554 -0.359 0.000 2.842 76 T HA 0.153 4.502 4.350 -0.002 0.000 0.308 76 T C -0.129 174.335 174.700 -0.393 0.000 1.041 76 T CA -0.222 61.695 62.100 -0.305 0.000 0.964 76 T CB 0.761 69.508 68.868 -0.202 0.000 0.972 76 T HN 0.856 nan 8.240 nan 0.000 0.460 77 C N 4.764 123.772 119.300 -0.486 0.000 2.595 77 C HA 0.168 4.627 4.460 -0.002 0.000 0.374 77 C C 1.922 176.821 174.990 -0.152 0.000 1.250 77 C CA -0.235 58.524 59.018 -0.433 0.000 1.595 77 C CB -1.580 25.878 27.740 -0.471 0.000 2.257 77 C HN 1.091 nan 8.230 nan 0.000 0.568 78 E N 2.690 122.840 120.200 -0.084 0.000 2.158 78 E HA 0.012 4.361 4.350 -0.002 0.000 0.191 78 E C 0.531 177.150 176.600 0.033 0.000 0.982 78 E CA 0.817 57.208 56.400 -0.015 0.000 0.823 78 E CB 0.289 29.993 29.700 0.007 0.000 0.766 78 E HN 0.896 nan 8.360 nan 0.000 0.468 79 E N -0.776 119.480 120.200 0.093 0.000 2.388 79 E HA 0.210 4.559 4.350 -0.002 0.000 0.281 79 E C -1.729 174.962 176.600 0.151 0.000 1.046 79 E CA -0.524 55.914 56.400 0.064 0.000 0.825 79 E CB 1.927 31.643 29.700 0.027 0.000 1.243 79 E HN -0.059 nan 8.360 nan 0.000 0.438 80 T N 2.340 116.883 114.554 -0.018 0.000 2.856 80 T HA 0.586 4.935 4.350 -0.002 0.000 0.283 80 T C -1.176 173.315 174.700 -0.349 0.000 1.008 80 T CA -0.381 61.748 62.100 0.047 0.000 0.997 80 T CB 0.422 69.403 68.868 0.188 0.000 0.992 80 T HN 0.266 nan 8.240 nan 0.000 0.454 81 F N 3.331 123.268 119.950 -0.022 0.000 2.532 81 F HA 0.372 4.899 4.527 -0.001 0.000 0.365 81 F C -2.318 173.453 175.800 -0.049 0.000 1.112 81 F CA -2.217 55.770 58.000 -0.023 0.000 1.082 81 F CB 1.427 40.419 39.000 -0.013 0.000 1.319 81 F HN 0.281 nan 8.300 nan 0.000 0.457 82 P HA 0.192 nan 4.420 nan 0.000 0.271 82 P C -0.056 177.289 177.300 0.075 0.000 1.218 82 P CA -0.189 62.941 63.100 0.051 0.000 0.780 82 P CB 1.170 32.885 31.700 0.025 0.000 0.901 83 S N 0.341 116.074 115.700 0.056 0.000 2.495 83 S HA 0.283 4.752 4.470 -0.002 0.000 0.273 83 S C 0.825 175.447 174.600 0.037 0.000 1.156 83 S CA -0.187 58.043 58.200 0.050 0.000 1.032 83 S CB -0.114 63.112 63.200 0.044 0.000 1.160 83 S HN 0.250 nan 8.310 nan 0.000 0.489 84 S N 0.248 115.966 115.700 0.030 0.000 2.557 84 S HA 0.346 4.815 4.470 -0.002 0.000 0.223 84 S C 0.365 174.977 174.600 0.020 0.000 0.969 84 S CA -0.340 57.873 58.200 0.023 0.000 0.927 84 S CB 0.045 63.257 63.200 0.019 0.000 0.806 84 S HN 0.617 nan 8.310 nan 0.000 0.489 85 S N 2.696 118.410 115.700 0.024 0.000 2.489 85 S HA 0.368 4.837 4.470 -0.002 0.000 0.291 85 S C -1.800 172.814 174.600 0.024 0.000 1.151 85 S CA -1.860 56.354 58.200 0.023 0.000 1.082 85 S CB 1.144 64.359 63.200 0.026 0.000 1.019 85 S HN 0.033 nan 8.310 nan 0.000 0.492 86 P HA 0.002 nan 4.420 nan 0.000 0.225 86 P C -0.045 177.267 177.300 0.019 0.000 1.148 86 P CA 0.869 63.978 63.100 0.015 0.000 0.779 86 P CB 0.125 31.830 31.700 0.009 0.000 0.780 87 D N -0.448 119.968 120.400 0.026 0.000 2.349 87 D HA 0.110 4.749 4.640 -0.002 0.000 0.214 87 D C 0.282 176.616 176.300 0.056 0.000 1.063 87 D CA 0.434 54.454 54.000 0.034 0.000 0.847 87 D CB 0.426 41.242 40.800 0.027 0.000 0.933 87 D HN 0.317 nan 8.370 nan 0.000 0.513 88 E N 0.391 120.628 120.200 0.061 0.000 2.278 88 E HA 0.519 4.869 4.350 -0.002 0.000 0.272 88 E C -0.995 175.655 176.600 0.083 0.000 0.890 88 E CA -0.505 55.947 56.400 0.086 0.000 0.770 88 E CB 2.869 32.612 29.700 0.072 0.000 1.212 88 E HN -0.046 nan 8.360 nan 0.000 0.415 89 I N 1.436 122.077 120.570 0.119 0.000 2.894 89 I HA 0.706 4.875 4.170 -0.002 0.000 0.302 89 I C -1.645 174.527 176.117 0.090 0.000 1.188 89 I CA -0.591 60.747 61.300 0.062 0.000 1.014 89 I CB 1.808 39.816 38.000 0.013 0.000 1.242 89 I HN 0.665 nan 8.210 nan 0.000 0.430 90 A N 5.110 127.918 122.820 -0.021 0.000 2.401 90 A HA 0.847 5.166 4.320 -0.002 0.000 0.310 90 A C -1.473 176.068 177.584 -0.071 0.000 1.075 90 A CA -0.384 51.700 52.037 0.079 0.000 0.746 90 A CB 1.196 20.260 19.000 0.105 0.000 1.277 90 A HN 0.789 nan 8.150 nan 0.000 0.425 91 H N 0.459 119.820 119.070 0.486 0.000 2.980 91 H HA 0.441 4.996 4.556 -0.001 0.000 0.367 91 H C -1.211 174.370 175.328 0.423 0.000 1.206 91 H CA -0.499 55.828 56.048 0.465 0.000 1.126 91 H CB 1.614 31.653 29.762 0.462 0.000 1.838 91 H HN 0.551 nan 8.280 nan 0.000 0.552 92 I N 3.016 123.872 120.570 0.476 0.000 2.342 92 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 92 I C -0.143 176.101 176.117 0.211 0.000 1.010 92 I CA -0.217 61.289 61.300 0.344 0.000 1.308 92 I CB 0.655 38.814 38.000 0.265 0.000 1.400 92 I HN 0.067 nan 8.210 nan 0.000 0.488 93 L N 6.487 127.826 121.223 0.193 0.000 2.354 93 L HA 0.631 4.970 4.340 -0.002 0.000 0.269 93 L C -0.639 176.187 176.870 -0.074 0.000 1.005 93 L CA -1.143 53.619 54.840 -0.130 0.000 0.819 93 L CB 2.216 43.955 42.059 -0.533 0.000 1.311 93 L HN 0.231 nan 8.230 nan 0.000 0.423 94 V N 3.563 123.371 119.914 -0.178 0.000 2.370 94 V HA 0.335 4.454 4.120 -0.002 0.000 0.279 94 V C -0.297 175.660 176.094 -0.228 0.000 1.029 94 V CA -0.474 61.736 62.300 -0.151 0.000 0.870 94 V CB 1.685 33.437 31.823 -0.118 0.000 0.984 94 V HN 0.349 nan 8.190 nan 0.000 0.451 95 L N 4.972 126.049 121.223 -0.243 0.000 2.280 95 L HA 0.501 4.840 4.340 -0.002 0.000 0.287 95 L C -0.408 176.332 176.870 -0.217 0.000 1.023 95 L CA -0.218 54.451 54.840 -0.285 0.000 0.819 95 L CB 0.729 42.561 42.059 -0.379 0.000 1.212 95 L HN 0.697 nan 8.230 nan 0.000 0.420 96 H N 1.726 120.636 119.070 -0.267 0.000 2.539 96 H HA 0.691 5.247 4.556 -0.001 0.000 0.332 96 H C -0.854 174.323 175.328 -0.252 0.000 1.031 96 H CA -0.039 55.864 56.048 -0.240 0.000 1.206 96 H CB 1.237 30.877 29.762 -0.203 0.000 1.446 96 H HN 0.596 nan 8.280 nan 0.000 0.496 97 S N 3.811 119.136 115.700 -0.625 0.000 2.536 97 S HA 0.455 4.924 4.470 -0.002 0.000 0.298 97 S C -1.116 173.133 174.600 -0.586 0.000 1.083 97 S CA -0.840 57.039 58.200 -0.536 0.000 0.995 97 S CB 1.450 64.399 63.200 -0.419 0.000 1.058 97 S HN 0.726 nan 8.310 nan 0.000 0.488 98 E N 1.453 121.270 120.200 -0.637 0.000 2.343 98 E HA 0.340 4.689 4.350 -0.002 0.000 0.288 98 E C -1.571 174.718 176.600 -0.519 0.000 0.907 98 E CA -0.287 55.868 56.400 -0.408 0.000 0.792 98 E CB 1.297 30.887 29.700 -0.182 0.000 1.275 98 E HN 0.387 nan 8.360 nan 0.000 0.402 104 T N 1.703 115.954 114.554 -0.504 0.000 2.902 104 T HA 0.824 5.174 4.350 -0.002 0.000 0.283 104 T C -0.197 174.066 174.700 -0.729 0.000 1.009 104 T CA -0.138 61.628 62.100 -0.558 0.000 1.051 104 T CB 1.777 70.445 68.868 -0.334 0.000 0.999 104 T HN 1.014 nan 8.240 nan 0.000 0.474 105 S N 0.969 116.319 115.700 -0.584 0.000 2.570 105 S HA 0.704 5.173 4.470 -0.002 0.000 0.286 105 S C -1.179 173.118 174.600 -0.505 0.000 1.099 105 S CA -0.820 57.127 58.200 -0.423 0.000 0.913 105 S CB 2.128 65.266 63.200 -0.102 0.000 1.085 105 S HN 0.997 nan 8.310 nan 0.000 0.480 106 E N 0.745 120.675 120.200 -0.451 0.000 2.308 106 E HA 0.634 4.984 4.350 -0.002 0.000 0.275 106 E C -2.125 174.279 176.600 -0.327 0.000 0.890 106 E CA -0.812 55.396 56.400 -0.321 0.000 0.754 106 E CB 2.271 31.883 29.700 -0.147 0.000 1.207 106 E HN 0.593 nan 8.360 nan 0.000 0.426 107 V N 4.322 124.049 119.914 -0.311 0.000 2.686 107 V HA 0.550 4.669 4.120 -0.002 0.000 0.306 107 V C -1.335 174.654 176.094 -0.175 0.000 1.065 107 V CA -0.630 61.502 62.300 -0.280 0.000 0.894 107 V CB 1.907 33.448 31.823 -0.470 0.000 1.004 107 V HN 0.708 nan 8.190 nan 0.000 0.424 108 R N 4.325 124.791 120.500 -0.058 0.000 2.338 108 R HA 0.802 5.141 4.340 -0.002 0.000 0.317 108 R C -0.210 176.168 176.300 0.130 0.000 0.968 108 R CA 0.259 56.380 56.100 0.036 0.000 0.849 108 R CB 1.543 31.854 30.300 0.018 0.000 1.128 108 R HN 0.982 nan 8.270 nan 0.000 0.448 109 G N 1.703 110.674 108.800 0.284 0.000 2.682 109 G HA2 0.381 4.340 3.960 -0.002 0.000 0.290 109 G HA3 0.381 4.340 3.960 -0.002 0.000 0.290 109 G C -1.470 173.584 174.900 0.257 0.000 1.425 109 G CA -0.619 44.605 45.100 0.206 0.000 0.807 109 G HN 0.416 nan 8.290 nan 0.000 0.482 110 V N 0.262 120.234 119.914 0.096 0.000 2.583 110 V HA 0.556 4.675 4.120 -0.002 0.000 0.287 110 V C -0.772 175.367 176.094 0.074 0.000 1.051 110 V CA 0.148 62.545 62.300 0.162 0.000 1.010 110 V CB 0.511 32.326 31.823 -0.014 0.000 0.988 110 V HN 0.464 nan 8.190 nan 0.000 0.478 111 F N 2.168 122.339 119.950 0.370 0.000 2.547 111 F HA 0.612 5.138 4.527 -0.001 0.000 0.316 111 F C 0.296 176.330 175.800 0.389 0.000 1.121 111 F CA -0.586 57.637 58.000 0.372 0.000 0.911 111 F CB 2.417 41.663 39.000 0.409 0.000 1.179 111 F HN 0.527 nan 8.300 nan 0.000 0.443 112 T N -0.783 113.988 114.554 0.362 0.000 2.908 112 T HA 0.751 5.100 4.350 -0.002 0.000 0.290 112 T C -1.422 173.352 174.700 0.123 0.000 1.034 112 T CA -0.779 61.510 62.100 0.315 0.000 1.010 112 T CB 1.683 70.695 68.868 0.239 0.000 1.068 112 T HN 0.444 nan 8.240 nan 0.000 0.481 113 Y N -0.189 120.240 120.300 0.215 0.000 2.492 113 Y HA 0.670 5.220 4.550 -0.001 0.000 0.346 113 Y C 0.221 176.181 175.900 0.101 0.000 0.997 113 Y CA -1.182 57.018 58.100 0.167 0.000 1.025 113 Y CB 2.432 41.003 38.460 0.186 0.000 1.263 113 Y HN 0.670 nan 8.280 nan 0.000 0.454 114 R N 2.570 123.191 120.500 0.201 0.000 2.561 114 R HA 0.759 5.098 4.340 -0.002 0.000 0.297 114 R C -1.805 174.554 176.300 0.098 0.000 0.969 114 R CA -0.843 55.331 56.100 0.124 0.000 0.879 114 R CB 1.724 32.068 30.300 0.072 0.000 1.178 114 R HN 0.613 nan 8.270 nan 0.000 0.445 115 V N 1.866 121.824 119.914 0.073 0.000 2.628 115 V HA 0.523 4.642 4.120 -0.002 0.000 0.306 115 V C -0.059 176.049 176.094 0.024 0.000 1.045 115 V CA -1.132 61.193 62.300 0.042 0.000 0.905 115 V CB 1.559 33.400 31.823 0.031 0.000 0.997 115 V HN 0.942 nan 8.190 nan 0.000 0.436 116 N N 3.679 122.386 118.700 0.011 0.000 2.294 116 N HA 0.117 4.856 4.740 -0.002 0.000 0.275 116 N C 0.812 176.323 175.510 0.003 0.000 1.291 116 N CA 0.229 53.282 53.050 0.005 0.000 0.933 116 N CB 0.013 38.499 38.487 -0.002 0.000 1.096 116 N HN 0.879 nan 8.380 nan 0.000 0.525 117 K N -2.680 117.720 120.400 0.000 0.000 2.365 117 K HA 0.208 4.527 4.320 -0.002 0.000 0.197 117 K C 1.442 178.040 176.600 -0.004 0.000 1.042 117 K CA 0.680 56.967 56.287 -0.001 0.000 0.987 117 K CB -0.205 32.295 32.500 -0.000 0.000 0.779 117 K HN 0.448 nan 8.250 nan 0.000 0.484 118 A N 1.605 124.421 122.820 -0.006 0.000 2.121 118 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 118 A C 1.821 179.398 177.584 -0.011 0.000 1.154 118 A CA 1.000 53.032 52.037 -0.009 0.000 0.679 118 A CB -0.850 18.143 19.000 -0.012 0.000 0.795 118 A HN 0.651 nan 8.150 nan 0.000 0.458 119 G N -2.033 106.761 108.800 -0.009 0.000 2.157 119 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 119 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 119 G C 0.058 174.948 174.900 -0.016 0.000 0.979 119 G CA 0.302 45.395 45.100 -0.012 0.000 0.650 119 G HN 0.460 nan 8.290 nan 0.000 0.529 120 L N 0.549 121.762 121.223 -0.015 0.000 2.375 120 L HA 0.545 4.884 4.340 -0.002 0.000 0.271 120 L C 1.170 178.033 176.870 -0.012 0.000 1.107 120 L CA -1.015 53.812 54.840 -0.022 0.000 0.806 120 L CB 1.088 43.130 42.059 -0.029 0.000 1.146 120 L HN 0.059 nan 8.230 nan 0.000 0.447 121 I N 1.661 122.220 120.570 -0.018 0.000 2.421 121 I HA -0.023 4.146 4.170 -0.002 0.000 0.291 121 I C 1.301 177.406 176.117 -0.020 0.000 1.089 121 I CA 0.131 61.435 61.300 0.007 0.000 1.354 121 I CB 0.883 38.891 38.000 0.013 0.000 1.413 121 I HN 0.810 nan 8.210 nan 0.000 0.513 122 T N 1.788 116.342 114.554 -0.001 0.000 3.010 122 T HA 0.147 4.496 4.350 -0.002 0.000 0.252 122 T C 0.745 175.429 174.700 -0.027 0.000 1.047 122 T CA 0.228 62.317 62.100 -0.018 0.000 1.140 122 T CB 0.136 69.000 68.868 -0.006 0.000 0.885 122 T HN 0.504 nan 8.240 nan 0.000 0.464 123 N N 0.703 119.398 118.700 -0.008 0.000 2.287 123 N HA 0.449 5.188 4.740 -0.002 0.000 0.289 123 N C -1.850 173.629 175.510 -0.051 0.000 1.066 123 N CA -0.537 52.494 53.050 -0.031 0.000 0.841 123 N CB 2.234 40.711 38.487 -0.018 0.000 1.599 123 N HN 0.103 nan 8.380 nan 0.000 0.476 124 M N 2.244 121.776 119.600 -0.114 0.000 2.204 124 M HA 0.378 4.857 4.480 -0.002 0.000 0.293 124 M C -1.575 174.635 176.300 -0.149 0.000 0.994 124 M CA -0.190 54.969 55.300 -0.234 0.000 0.925 124 M CB 1.151 33.628 32.600 -0.204 0.000 1.577 124 M HN 0.514 nan 8.290 nan 0.000 0.439 125 R N 2.262 122.683 120.500 -0.131 0.000 2.532 125 R HA 0.724 5.063 4.340 -0.002 0.000 0.297 125 R C -0.093 176.138 176.300 -0.115 0.000 0.984 125 R CA -0.867 55.156 56.100 -0.128 0.000 0.884 125 R CB 2.164 32.380 30.300 -0.139 0.000 1.182 125 R HN 0.879 nan 8.270 nan 0.000 0.442 126 G N 2.067 110.722 108.800 -0.242 0.000 2.417 126 G HA2 0.405 4.364 3.960 -0.002 0.000 0.320 126 G HA3 0.405 4.364 3.960 -0.002 0.000 0.320 126 G C -1.030 173.533 174.900 -0.562 0.000 1.204 126 G CA -0.399 44.449 45.100 -0.420 0.000 0.923 126 G HN 0.508 nan 8.290 nan 0.000 0.466 127 Y N 3.652 123.719 120.300 -0.388 0.000 2.880 127 Y HA 0.367 4.916 4.550 -0.002 0.000 0.329 127 Y C 0.222 176.059 175.900 -0.106 0.000 1.156 127 Y CA -0.759 57.199 58.100 -0.237 0.000 1.348 127 Y CB 0.187 38.554 38.460 -0.155 0.000 1.280 127 Y HN 0.636 nan 8.280 nan 0.000 0.516 128 W N 1.759 122.961 121.300 -0.163 0.000 3.042 128 W HA 0.602 5.261 4.660 -0.001 0.000 0.342 128 W C -1.717 174.773 176.519 -0.048 0.000 1.240 128 W CA -1.189 56.107 57.345 -0.082 0.000 1.166 128 W CB 1.383 30.802 29.460 -0.070 0.000 1.469 128 W HN 0.373 nan 8.180 nan 0.000 0.579 129 N N -0.877 117.952 118.700 0.214 0.000 2.525 129 N HA 0.393 5.132 4.740 -0.002 0.000 0.270 129 N C 0.013 175.718 175.510 0.324 0.000 1.321 129 N CA -0.949 52.140 53.050 0.066 0.000 0.797 129 N CB 1.403 39.875 38.487 -0.025 0.000 1.529 129 N HN 0.341 nan 8.380 nan 0.000 0.491 130 L N -0.573 120.806 121.223 0.260 0.000 2.261 130 L HA -0.100 4.239 4.340 -0.002 0.000 0.216 130 L C 0.834 177.844 176.870 0.234 0.000 1.114 130 L CA 1.216 56.250 54.840 0.323 0.000 0.777 130 L CB -0.442 41.799 42.059 0.303 0.000 0.910 130 L HN 0.603 nan 8.230 nan 0.000 0.440 131 D N -0.156 120.342 120.400 0.163 0.000 2.218 131 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 131 D C 2.140 178.495 176.300 0.092 0.000 0.976 131 D CA 1.301 55.373 54.000 0.120 0.000 0.853 131 D CB 0.006 40.857 40.800 0.085 0.000 0.939 131 D HN 0.367 nan 8.370 nan 0.000 0.481 132 M N -0.711 118.953 119.600 0.106 0.000 2.556 132 M HA 0.103 4.582 4.480 -0.002 0.000 0.245 132 M C 0.834 177.125 176.300 -0.016 0.000 1.128 132 M CA 0.014 55.355 55.300 0.067 0.000 1.069 132 M CB 0.437 33.111 32.600 0.123 0.000 1.469 132 M HN -0.069 nan 8.290 nan 0.000 0.494 133 M N 1.352 120.916 119.600 -0.060 0.000 2.249 133 M HA 0.214 4.693 4.480 -0.002 0.000 0.351 133 M C -0.040 175.927 176.300 -0.554 0.000 1.180 133 M CA -0.093 55.018 55.300 -0.314 0.000 1.127 133 M CB 0.995 33.412 32.600 -0.304 0.000 1.546 133 M HN 0.076 nan 8.290 nan 0.000 0.461 134 T N 0.948 115.122 114.554 -0.633 0.000 2.940 134 T HA 0.717 5.066 4.350 -0.002 0.000 0.288 134 T C -0.703 173.507 174.700 -0.817 0.000 1.033 134 T CA -0.673 61.094 62.100 -0.555 0.000 1.033 134 T CB 1.165 69.889 68.868 -0.239 0.000 1.079 134 T HN 0.513 nan 8.240 nan 0.000 0.496 135 F N 0.000 119.917 119.950 -0.055 0.000 2.286 135 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 135 F CA 0.000 57.923 58.000 -0.129 0.000 1.383 135 F CB 0.000 39.008 39.000 0.013 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574