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 1poe_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS YGFYGCHcGV GGRGSPKDAT DRccVTHDcc DATA SEQUENCE YKRLEKRGcG TKFLSYKFSN SGSRITcAKQ DScRSQLcEc DKAAATcFAR DATA SEQUENCE NKTTYNKKYQ YYSNKHCRGS TPRc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.510 175.510 -0.001 0.000 1.280 1 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 1 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 2 L N -0.155 121.061 121.223 -0.011 0.000 2.081 2 L HA -0.143 4.197 4.340 0.000 0.000 0.212 2 L C 2.348 179.326 176.870 0.180 0.000 1.080 2 L CA 1.922 56.840 54.840 0.130 0.000 0.754 2 L CB -0.504 41.571 42.059 0.026 0.000 0.893 2 L HN 0.619 nan 8.230 nan 0.000 0.433 3 V N -1.094 118.881 119.914 0.101 0.000 2.453 3 V HA -0.210 3.910 4.120 0.000 0.000 0.247 3 V C 1.850 178.044 176.094 0.167 0.000 1.048 3 V CA 2.139 64.504 62.300 0.108 0.000 1.049 3 V CB -0.523 31.329 31.823 0.049 0.000 0.672 3 V HN 0.514 nan 8.190 nan 0.000 0.457 4 N N -0.212 118.549 118.700 0.103 0.000 2.084 4 N HA -0.146 4.594 4.740 0.000 0.000 0.190 4 N C 1.763 177.476 175.510 0.337 0.000 1.030 4 N CA 1.708 54.851 53.050 0.154 0.000 0.849 4 N CB -0.378 37.898 38.487 -0.353 0.000 1.012 4 N HN 0.547 nan 8.380 nan 0.000 0.423 5 F N 1.859 121.886 119.950 0.129 0.000 2.171 5 F HA -0.142 4.385 4.527 0.000 0.000 0.300 5 F C 2.368 178.236 175.800 0.114 0.000 1.090 5 F CA 1.279 59.356 58.000 0.129 0.000 1.293 5 F CB -0.711 38.381 39.000 0.154 0.000 1.013 5 F HN 0.211 nan 8.300 nan 0.000 0.486 6 H N 0.509 119.616 119.070 0.062 0.000 2.321 6 H HA -0.114 4.442 4.556 0.000 0.000 0.300 6 H C 2.511 177.843 175.328 0.007 0.000 1.087 6 H CA 1.847 57.870 56.048 -0.042 0.000 1.319 6 H CB -0.014 29.761 29.762 0.021 0.000 1.379 6 H HN 0.202 nan 8.280 nan 0.000 0.501 7 R N -0.256 120.390 120.500 0.244 0.000 2.083 7 R HA -0.133 4.207 4.340 0.000 0.000 0.237 7 R C 2.731 179.152 176.300 0.203 0.000 1.137 7 R CA 1.433 57.688 56.100 0.258 0.000 0.951 7 R CB -0.141 30.390 30.300 0.386 0.000 0.851 7 R HN 0.373 nan 8.270 nan 0.000 0.434 8 M N 0.109 119.809 119.600 0.166 0.000 2.080 8 M HA -0.217 4.263 4.480 0.000 0.000 0.260 8 M C 2.295 178.566 176.300 -0.048 0.000 1.068 8 M CA 1.785 57.085 55.300 0.001 0.000 1.109 8 M CB -0.312 32.237 32.600 -0.084 0.000 1.342 8 M HN 0.163 nan 8.290 nan 0.000 0.405 9 I N -0.338 120.139 120.570 -0.155 0.000 2.252 9 I HA -0.283 3.887 4.170 0.000 0.000 0.245 9 I C 2.433 178.479 176.117 -0.118 0.000 1.102 9 I CA 1.065 62.253 61.300 -0.187 0.000 1.385 9 I CB -0.429 37.351 38.000 -0.367 0.000 1.064 9 I HN 0.211 nan 8.210 nan 0.000 0.414 10 K N 1.546 121.864 120.400 -0.138 0.000 2.103 10 K HA -0.151 4.169 4.320 0.000 0.000 0.207 10 K C 2.019 178.606 176.600 -0.021 0.000 1.048 10 K CA 1.459 57.694 56.287 -0.087 0.000 0.930 10 K CB -0.363 32.102 32.500 -0.058 0.000 0.716 10 K HN 0.219 nan 8.250 nan 0.000 0.444 11 L N 0.253 121.485 121.223 0.016 0.000 1.976 11 L HA -0.200 4.140 4.340 0.000 0.000 0.209 11 L C 2.377 179.261 176.870 0.022 0.000 1.071 11 L CA 2.255 57.123 54.840 0.046 0.000 0.746 11 L CB -0.730 41.392 42.059 0.104 0.000 0.890 11 L HN 0.553 nan 8.230 nan 0.000 0.432 12 T N -6.228 108.331 114.554 0.009 0.000 3.043 12 T HA -0.101 4.250 4.350 0.000 0.000 0.263 12 T C 1.584 176.284 174.700 0.000 0.000 1.094 12 T CA 1.377 63.477 62.100 0.002 0.000 1.127 12 T CB 0.148 69.009 68.868 -0.012 0.000 0.905 12 T HN 0.168 nan 8.240 nan 0.000 0.490 13 T N -0.685 113.864 114.554 -0.007 0.000 2.999 13 T HA 0.470 4.820 4.350 0.000 0.000 0.247 13 T C 1.554 176.228 174.700 -0.044 0.000 1.012 13 T CA 0.854 62.949 62.100 -0.008 0.000 1.048 13 T CB -0.329 68.557 68.868 0.030 0.000 1.020 13 T HN 0.680 nan 8.240 nan 0.000 0.478 14 G N 1.895 110.667 108.800 -0.046 0.000 2.199 14 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 14 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 14 G C 0.121 174.972 174.900 -0.082 0.000 0.982 14 G CA 0.267 45.335 45.100 -0.053 0.000 0.632 14 G HN 0.499 nan 8.290 nan 0.000 0.529 15 K N 0.509 120.840 120.400 -0.114 0.000 2.087 15 K HA 0.443 4.763 4.320 0.000 0.000 0.255 15 K C -0.093 176.412 176.600 -0.158 0.000 0.988 15 K CA -0.690 55.498 56.287 -0.165 0.000 0.915 15 K CB 1.075 33.408 32.500 -0.278 0.000 1.043 15 K HN 0.092 nan 8.250 nan 0.000 0.457 16 E N 1.708 121.824 120.200 -0.140 0.000 2.070 16 E HA 0.060 4.410 4.350 0.000 0.000 0.282 16 E C 0.317 176.838 176.600 -0.133 0.000 1.104 16 E CA -0.099 56.240 56.400 -0.102 0.000 0.876 16 E CB 1.139 30.855 29.700 0.027 0.000 1.055 16 E HN 0.725 nan 8.360 nan 0.000 0.401 17 A N 4.842 127.497 122.820 -0.275 0.000 1.978 17 A HA -0.193 4.127 4.320 0.000 0.000 0.220 17 A C 2.093 179.677 177.584 -0.001 0.000 1.170 17 A CA 1.787 53.748 52.037 -0.128 0.000 0.636 17 A CB -0.320 18.477 19.000 -0.339 0.000 0.810 17 A HN 0.684 nan 8.150 nan 0.000 0.448 18 A N -1.128 121.759 122.820 0.112 0.000 1.940 18 A HA 0.001 4.321 4.320 0.000 0.000 0.219 18 A C 1.934 179.570 177.584 0.086 0.000 1.176 18 A CA 1.816 53.929 52.037 0.127 0.000 0.631 18 A CB -0.256 18.863 19.000 0.197 0.000 0.814 18 A HN 0.404 nan 8.150 nan 0.000 0.446 19 L N -1.338 119.943 121.223 0.097 0.000 2.445 19 L HA 0.135 4.475 4.340 0.000 0.000 0.207 19 L C 2.371 179.203 176.870 -0.063 0.000 1.053 19 L CA 1.684 56.609 54.840 0.142 0.000 0.841 19 L CB -1.157 41.021 42.059 0.198 0.000 1.074 19 L HN 0.296 nan 8.230 nan 0.000 0.479 20 S N -0.930 114.675 115.700 -0.158 0.000 2.481 20 S HA -0.071 4.399 4.470 0.000 0.000 0.231 20 S C 1.088 175.374 174.600 -0.523 0.000 0.996 20 S CA 0.912 58.896 58.200 -0.360 0.000 0.942 20 S CB -0.068 62.744 63.200 -0.647 0.000 0.768 20 S HN 0.403 nan 8.310 nan 0.000 0.520 21 Y N -0.648 119.590 120.300 -0.103 0.000 2.563 21 Y HA 0.330 4.880 4.550 0.000 0.000 0.273 21 Y C 2.094 177.918 175.900 -0.127 0.000 1.034 21 Y CA -0.583 57.416 58.100 -0.168 0.000 1.217 21 Y CB -0.496 37.695 38.460 -0.448 0.000 1.380 21 Y HN 0.211 nan 8.280 nan 0.000 0.568 22 G N -0.411 108.332 108.800 -0.096 0.000 2.498 22 G HA2 -0.184 3.777 3.960 0.000 0.000 0.219 22 G HA3 -0.184 3.777 3.960 0.000 0.000 0.219 22 G C 0.666 175.072 174.900 -0.823 0.000 1.119 22 G CA 1.229 46.039 45.100 -0.483 0.000 0.766 22 G HN 0.366 nan 8.290 nan 0.000 0.552 23 F N -2.965 117.035 119.950 0.083 0.000 3.022 23 F HA 0.325 4.852 4.527 0.000 0.000 0.351 23 F C 0.097 175.948 175.800 0.085 0.000 1.170 23 F CA -1.767 56.284 58.000 0.084 0.000 1.066 23 F CB -0.164 38.892 39.000 0.093 0.000 1.297 23 F HN -0.046 nan 8.300 nan 0.000 0.519 24 Y N 2.617 122.984 120.300 0.113 0.000 2.721 24 Y HA 0.345 4.895 4.550 0.000 0.000 0.329 24 Y C 1.346 177.328 175.900 0.135 0.000 1.211 24 Y CA 1.316 59.465 58.100 0.080 0.000 1.512 24 Y CB -0.067 38.419 38.460 0.042 0.000 1.249 24 Y HN 0.419 nan 8.280 nan 0.000 0.549 25 G N 3.307 112.031 108.800 -0.127 0.000 2.611 25 G HA2 -0.363 3.597 3.960 0.000 0.000 0.301 25 G HA3 -0.363 3.597 3.960 0.000 0.000 0.301 25 G C 0.784 175.747 174.900 0.106 0.000 1.233 25 G CA 0.235 45.347 45.100 0.020 0.000 0.993 25 G HN 0.842 nan 8.290 nan 0.000 0.553 26 C N -0.267 119.039 119.300 0.010 0.000 3.070 26 C HA 0.470 4.930 4.460 0.000 0.000 0.280 26 C C 1.558 176.290 174.990 -0.431 0.000 1.264 26 C CA 0.863 59.736 59.018 -0.242 0.000 1.690 26 C CB -0.890 26.623 27.740 -0.379 0.000 2.049 26 C HN 0.633 nan 8.230 nan 0.000 0.636 27 H N -2.156 116.980 119.070 0.111 0.000 3.583 27 H HA 0.162 4.718 4.556 0.000 0.000 0.251 27 H C 0.494 175.904 175.328 0.137 0.000 1.060 27 H CA 0.072 56.184 56.048 0.106 0.000 1.159 27 H CB 0.032 29.850 29.762 0.093 0.000 1.496 27 H HN 0.288 nan 8.280 nan 0.000 0.540 28 c N 2.949 121.722 118.600 0.288 0.000 2.624 28 c HA 0.549 5.119 4.570 0.000 0.000 0.397 28 c C 1.414 175.600 174.090 0.160 0.000 1.331 28 c CA 0.602 57.087 56.329 0.260 0.000 1.716 28 c CB -0.712 41.996 42.510 0.330 0.000 2.452 28 c HN 0.843 nan 8.230 nan 0.000 0.586 29 G N 2.501 111.373 108.800 0.119 0.000 2.343 29 G HA2 0.068 4.029 3.960 0.000 0.000 0.562 29 G HA3 0.068 4.029 3.960 0.000 0.000 0.562 29 G C -0.987 173.962 174.900 0.082 0.000 1.269 29 G CA -0.691 44.427 45.100 0.029 0.000 1.011 29 G HN 0.759 nan 8.290 nan 0.000 0.498 30 V N 2.077 122.033 119.914 0.070 0.000 2.403 30 V HA 0.500 4.620 4.120 0.000 0.000 0.265 30 V C 1.525 177.678 176.094 0.097 0.000 1.034 30 V CA 1.909 64.266 62.300 0.096 0.000 1.036 30 V CB -0.383 31.500 31.823 0.101 0.000 1.032 30 V HN 2.690 nan 8.190 nan 0.000 0.478 31 G N 3.637 112.497 108.800 0.100 0.000 2.451 31 G HA2 0.460 4.420 3.960 0.000 0.000 0.208 31 G HA3 0.460 4.420 3.960 0.000 0.000 0.208 31 G C -0.025 174.942 174.900 0.112 0.000 1.248 31 G CA -0.358 44.799 45.100 0.094 0.000 0.989 31 G HN 2.150 nan 8.290 nan 0.000 0.559 32 G N -1.190 107.660 108.800 0.084 0.000 2.322 32 G HA2 0.761 4.721 3.960 0.000 0.000 0.289 32 G HA3 0.761 4.721 3.960 0.000 0.000 0.289 32 G C -0.926 173.977 174.900 0.006 0.000 1.687 32 G CA 0.452 45.576 45.100 0.040 0.000 0.944 32 G HN 2.276 nan 8.290 nan 0.000 0.718 33 R N 0.556 120.911 120.500 -0.242 0.000 2.663 33 R HA 0.874 5.214 4.340 0.000 0.000 0.267 33 R C 0.570 176.781 176.300 -0.148 0.000 1.038 33 R CA 0.091 56.139 56.100 -0.086 0.000 0.886 33 R CB 1.322 31.593 30.300 -0.049 0.000 1.249 33 R HN 2.586 nan 8.270 nan 0.000 0.463 34 G N 0.829 109.644 108.800 0.025 0.000 2.796 34 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 34 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 34 G C -0.495 174.503 174.900 0.163 0.000 1.381 34 G CA -0.218 44.911 45.100 0.048 0.000 0.867 34 G HN 0.900 nan 8.290 nan 0.000 0.552 35 S N 1.548 117.321 115.700 0.121 0.000 2.549 35 S HA 0.504 4.974 4.470 0.000 0.000 0.283 35 S C -1.384 173.330 174.600 0.192 0.000 1.320 35 S CA -0.175 58.110 58.200 0.142 0.000 1.058 35 S CB 0.405 63.650 63.200 0.074 0.000 0.882 35 S HN 0.653 nan 8.310 nan 0.000 0.498 36 P HA 0.171 nan 4.420 nan 0.000 0.269 36 P C 0.269 177.605 177.300 0.059 0.000 1.215 36 P CA -0.307 62.920 63.100 0.213 0.000 0.780 36 P CB 0.447 32.222 31.700 0.126 0.000 0.898 37 K N 0.865 121.245 120.400 -0.034 0.000 2.211 37 K HA 0.047 4.367 4.320 0.000 0.000 0.201 37 K C 0.506 176.996 176.600 -0.183 0.000 1.052 37 K CA 1.221 57.326 56.287 -0.304 0.000 0.973 37 K CB -0.187 31.780 32.500 -0.888 0.000 0.766 37 K HN 0.690 nan 8.250 nan 0.000 0.466 38 D N -2.905 117.488 120.400 -0.011 0.000 2.992 38 D HA 0.184 4.824 4.640 0.000 0.000 0.349 38 D C 0.515 176.884 176.300 0.116 0.000 1.393 38 D CA -0.080 53.971 54.000 0.086 0.000 0.887 38 D CB -0.100 40.803 40.800 0.171 0.000 1.447 38 D HN -0.165 nan 8.370 nan 0.000 0.524 39 A N -0.419 122.471 122.820 0.116 0.000 1.902 39 A HA -0.071 4.249 4.320 0.000 0.000 0.217 39 A C 1.936 179.591 177.584 0.119 0.000 1.181 39 A CA 2.564 54.659 52.037 0.096 0.000 0.623 39 A CB -1.308 17.744 19.000 0.086 0.000 0.818 39 A HN 0.576 nan 8.150 nan 0.000 0.443 40 T N -0.428 114.216 114.554 0.150 0.000 2.867 40 T HA -0.107 4.243 4.350 0.000 0.000 0.268 40 T C 1.651 176.479 174.700 0.213 0.000 1.057 40 T CA 1.485 63.672 62.100 0.146 0.000 1.136 40 T CB -0.311 68.491 68.868 -0.110 0.000 0.874 40 T HN 0.491 nan 8.240 nan 0.000 0.466 41 D N 0.746 121.304 120.400 0.264 0.000 2.224 41 D HA -0.000 4.640 4.640 0.000 0.000 0.205 41 D C 2.336 178.749 176.300 0.189 0.000 0.965 41 D CA 0.575 54.761 54.000 0.309 0.000 0.852 41 D CB 0.011 40.987 40.800 0.294 0.000 0.947 41 D HN 0.145 nan 8.370 nan 0.000 0.494 42 R N -0.263 120.304 120.500 0.111 0.000 2.115 42 R HA -0.037 4.303 4.340 0.000 0.000 0.230 42 R C 2.408 178.702 176.300 -0.011 0.000 1.111 42 R CA 0.511 56.621 56.100 0.018 0.000 0.976 42 R CB -0.752 29.558 30.300 0.016 0.000 0.870 42 R HN 0.307 nan 8.270 nan 0.000 0.445 43 c N -0.256 118.356 118.600 0.020 0.000 2.413 43 c HA -0.135 4.435 4.570 0.000 0.000 0.277 43 c C 2.826 176.860 174.090 -0.093 0.000 1.265 43 c CA 0.412 56.691 56.329 -0.084 0.000 1.752 43 c CB -0.896 41.521 42.510 -0.155 0.000 1.998 43 c HN 0.558 nan 8.230 nan 0.000 0.489 44 c N 0.089 118.712 118.600 0.038 0.000 2.485 44 c HA 0.020 4.590 4.570 0.000 0.000 0.277 44 c C 2.743 176.849 174.090 0.027 0.000 1.376 44 c CA 0.872 57.255 56.329 0.091 0.000 1.759 44 c CB -1.531 41.118 42.510 0.231 0.000 1.970 44 c HN 0.620 nan 8.230 nan 0.000 0.509 45 V N 1.244 121.109 119.914 -0.082 0.000 2.358 45 V HA -0.161 3.959 4.120 0.000 0.000 0.246 45 V C 2.130 178.155 176.094 -0.115 0.000 1.047 45 V CA 2.860 65.041 62.300 -0.197 0.000 1.035 45 V CB -1.298 30.298 31.823 -0.379 0.000 0.658 45 V HN 0.499 nan 8.190 nan 0.000 0.452 46 T N -0.281 114.217 114.554 -0.094 0.000 2.708 46 T HA -0.198 4.152 4.350 0.000 0.000 0.266 46 T C 1.836 176.488 174.700 -0.080 0.000 1.037 46 T CA 2.073 64.124 62.100 -0.082 0.000 1.146 46 T CB -0.679 68.140 68.868 -0.082 0.000 0.865 46 T HN 0.778 nan 8.240 nan 0.000 0.435 47 H N 0.981 119.926 119.070 -0.208 0.000 2.352 47 H HA -0.129 4.427 4.556 0.000 0.000 0.299 47 H C 1.794 176.932 175.328 -0.316 0.000 1.097 47 H CA 1.661 57.523 56.048 -0.311 0.000 1.311 47 H CB -0.029 29.505 29.762 -0.381 0.000 1.377 47 H HN 0.232 nan 8.280 nan 0.000 0.504 48 D N -0.133 120.143 120.400 -0.208 0.000 2.117 48 D HA -0.135 4.506 4.640 0.000 0.000 0.197 48 D C 2.491 178.733 176.300 -0.096 0.000 0.987 48 D CA 0.908 54.810 54.000 -0.163 0.000 0.829 48 D CB -0.650 40.130 40.800 -0.033 0.000 0.961 48 D HN 0.329 nan 8.370 nan 0.000 0.460 49 c N -0.217 118.331 118.600 -0.087 0.000 2.429 49 c HA -0.125 4.445 4.570 0.000 0.000 0.277 49 c C 3.032 177.091 174.090 -0.051 0.000 1.262 49 c CA 0.129 56.425 56.329 -0.056 0.000 1.733 49 c CB -0.880 41.594 42.510 -0.059 0.000 2.010 49 c HN 0.475 nan 8.230 nan 0.000 0.483 50 c N -0.536 118.014 118.600 -0.083 0.000 2.413 50 c HA -0.138 4.432 4.570 0.000 0.000 0.276 50 c C 2.553 176.654 174.090 0.018 0.000 1.236 50 c CA 0.991 57.284 56.329 -0.059 0.000 1.735 50 c CB -1.440 41.006 42.510 -0.106 0.000 2.031 50 c HN 0.669 nan 8.230 nan 0.000 0.474 51 Y N 1.278 121.418 120.300 -0.268 0.000 2.293 51 Y HA -0.095 4.455 4.550 0.000 0.000 0.291 51 Y C 2.465 178.283 175.900 -0.137 0.000 1.137 51 Y CA 1.643 59.599 58.100 -0.239 0.000 1.202 51 Y CB -0.742 37.540 38.460 -0.296 0.000 0.990 51 Y HN 0.436 nan 8.280 nan 0.000 0.537 52 K N 1.096 121.527 120.400 0.051 0.000 2.026 52 K HA -0.209 4.111 4.320 0.000 0.000 0.208 52 K C 2.132 178.726 176.600 -0.010 0.000 1.048 52 K CA 1.858 58.155 56.287 0.015 0.000 0.929 52 K CB -0.109 32.395 32.500 0.007 0.000 0.713 52 K HN 0.359 nan 8.250 nan 0.000 0.439 53 R N 0.428 120.916 120.500 -0.019 0.000 2.148 53 R HA -0.065 4.275 4.340 0.000 0.000 0.227 53 R C 2.389 178.665 176.300 -0.041 0.000 1.103 53 R CA 1.026 57.110 56.100 -0.028 0.000 0.983 53 R CB -0.577 29.706 30.300 -0.030 0.000 0.874 53 R HN 0.194 nan 8.270 nan 0.000 0.451 54 L N 1.200 122.387 121.223 -0.060 0.000 2.072 54 L HA -0.058 4.282 4.340 0.000 0.000 0.205 54 L C 2.388 179.209 176.870 -0.082 0.000 1.079 54 L CA 1.377 56.164 54.840 -0.088 0.000 0.752 54 L CB -0.341 41.626 42.059 -0.152 0.000 0.906 54 L HN 0.219 nan 8.230 nan 0.000 0.436 55 E N 0.035 120.186 120.200 -0.081 0.000 2.118 55 E HA -0.223 4.127 4.350 0.000 0.000 0.195 55 E C 1.978 178.559 176.600 -0.031 0.000 0.992 55 E CA 0.936 57.301 56.400 -0.058 0.000 0.804 55 E CB 0.069 29.747 29.700 -0.036 0.000 0.741 55 E HN 0.298 nan 8.360 nan 0.000 0.458 56 K N 0.307 120.691 120.400 -0.027 0.000 2.432 56 K HA 0.010 4.330 4.320 0.000 0.000 0.196 56 K C 1.835 178.423 176.600 -0.019 0.000 1.038 56 K CA 0.217 56.494 56.287 -0.017 0.000 0.986 56 K CB 0.171 32.662 32.500 -0.014 0.000 0.782 56 K HN 0.015 nan 8.250 nan 0.000 0.485 57 R N -0.655 119.830 120.500 -0.026 0.000 2.200 57 R HA -0.015 4.325 4.340 0.000 0.000 0.208 57 R C 0.833 177.121 176.300 -0.020 0.000 1.033 57 R CA 0.764 56.850 56.100 -0.024 0.000 1.000 57 R CB 0.386 30.667 30.300 -0.032 0.000 0.906 57 R HN 0.292 nan 8.270 nan 0.000 0.462 58 G N 1.021 109.808 108.800 -0.022 0.000 2.141 58 G HA2 -0.228 3.732 3.960 0.000 0.000 0.195 58 G HA3 -0.228 3.732 3.960 0.000 0.000 0.195 58 G C -0.064 174.825 174.900 -0.018 0.000 1.012 58 G CA -0.098 44.993 45.100 -0.016 0.000 0.696 58 G HN 0.396 nan 8.290 nan 0.000 0.508 59 c N 0.080 118.661 118.600 -0.032 0.000 2.417 59 c HA 0.946 5.516 4.570 0.000 0.000 0.324 59 c C 1.305 175.359 174.090 -0.060 0.000 1.240 59 c CA -0.594 55.712 56.329 -0.039 0.000 1.632 59 c CB 1.094 43.575 42.510 -0.049 0.000 2.241 59 c HN 1.268 nan 8.230 nan 0.000 0.499 60 G N 1.956 110.731 108.800 -0.041 0.000 2.664 60 G HA2 0.454 4.414 3.960 0.000 0.000 0.242 60 G HA3 0.454 4.414 3.960 0.000 0.000 0.242 60 G C 0.626 175.430 174.900 -0.159 0.000 1.225 60 G CA 0.628 45.699 45.100 -0.049 0.000 0.849 60 G HN 1.229 nan 8.290 nan 0.000 0.581 61 T N -2.069 112.334 114.554 -0.251 0.000 3.449 61 T HA 0.146 4.496 4.350 0.000 0.000 0.268 61 T C 1.865 176.309 174.700 -0.426 0.000 0.996 61 T CA 0.039 61.810 62.100 -0.549 0.000 1.125 61 T CB 0.059 68.296 68.868 -1.052 0.000 1.172 61 T HN 0.335 nan 8.240 nan 0.000 0.430 62 K N 0.515 120.685 120.400 -0.384 0.000 2.228 62 K HA 0.286 4.606 4.320 0.000 0.000 0.202 62 K C 0.160 176.246 176.600 -0.856 0.000 1.051 62 K CA 1.006 56.960 56.287 -0.556 0.000 0.960 62 K CB -0.029 32.029 32.500 -0.738 0.000 0.743 62 K HN 0.336 nan 8.250 nan 0.000 0.458 63 F N 0.003 119.945 119.950 -0.013 0.000 2.805 63 F HA 0.257 4.784 4.527 0.000 0.000 0.317 63 F C -0.503 175.286 175.800 -0.019 0.000 1.146 63 F CA -0.828 57.168 58.000 -0.007 0.000 1.265 63 F CB 0.592 39.592 39.000 -0.000 0.000 0.992 63 F HN -0.165 nan 8.300 nan 0.000 0.511 64 L N 1.640 122.890 121.223 0.045 0.000 2.298 64 L HA 0.595 4.936 4.340 0.000 0.000 0.284 64 L C 0.300 177.180 176.870 0.016 0.000 1.013 64 L CA -0.668 54.196 54.840 0.039 0.000 0.824 64 L CB 0.807 42.875 42.059 0.015 0.000 1.221 64 L HN 0.109 nan 8.230 nan 0.000 0.418 65 S N 3.932 119.635 115.700 0.006 0.000 2.617 65 S HA 0.767 5.237 4.470 0.000 0.000 0.269 65 S C -0.583 174.033 174.600 0.026 0.000 1.292 65 S CA -0.265 57.884 58.200 -0.085 0.000 1.010 65 S CB 1.184 64.358 63.200 -0.044 0.000 0.944 65 S HN 0.696 nan 8.310 nan 0.000 0.536 66 Y N -2.028 118.325 120.300 0.088 0.000 2.689 66 Y HA 0.756 5.306 4.550 0.000 0.000 0.333 66 Y C -1.407 174.583 175.900 0.150 0.000 1.208 66 Y CA -1.517 56.641 58.100 0.098 0.000 1.055 66 Y CB 0.696 39.208 38.460 0.087 0.000 1.304 66 Y HN 0.676 nan 8.280 nan 0.000 0.455 67 K N 1.569 122.243 120.400 0.457 0.000 2.259 67 K HA 0.734 5.054 4.320 0.000 0.000 0.252 67 K C -1.701 175.160 176.600 0.435 0.000 0.936 67 K CA -0.688 55.791 56.287 0.320 0.000 0.810 67 K CB 2.376 34.956 32.500 0.133 0.000 1.143 67 K HN 0.661 nan 8.250 nan 0.000 0.427 68 F N -2.132 117.933 119.950 0.191 0.000 2.645 68 F HA 0.679 5.206 4.527 0.000 0.000 0.310 68 F C -0.935 174.919 175.800 0.091 0.000 1.102 68 F CA -0.867 57.212 58.000 0.130 0.000 0.952 68 F CB 1.669 40.762 39.000 0.155 0.000 1.326 68 F HN 0.288 nan 8.300 nan 0.000 0.456 69 S N 0.628 116.422 115.700 0.156 0.000 2.600 69 S HA 0.722 5.192 4.470 0.000 0.000 0.300 69 S C -1.415 173.293 174.600 0.180 0.000 1.087 69 S CA -0.852 57.372 58.200 0.041 0.000 0.965 69 S CB 1.818 65.038 63.200 0.034 0.000 1.089 69 S HN 0.951 nan 8.310 nan 0.000 0.496 70 N N -0.775 117.989 118.700 0.107 0.000 2.277 70 N HA 0.543 5.283 4.740 0.000 0.000 0.286 70 N C -1.491 174.060 175.510 0.068 0.000 1.140 70 N CA -0.659 52.470 53.050 0.131 0.000 0.799 70 N CB 1.997 40.594 38.487 0.183 0.000 1.596 70 N HN 0.285 nan 8.380 nan 0.000 0.473 71 S N 1.152 116.890 115.700 0.062 0.000 2.399 71 S HA 0.637 5.107 4.470 0.000 0.000 0.215 71 S C 0.608 175.231 174.600 0.039 0.000 1.456 71 S CA 0.363 58.587 58.200 0.040 0.000 1.199 71 S CB -1.037 62.182 63.200 0.032 0.000 1.063 71 S HN 1.313 nan 8.310 nan 0.000 0.476 72 G N 3.459 112.282 108.800 0.038 0.000 2.588 72 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 72 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 72 G C 0.952 175.880 174.900 0.047 0.000 1.211 72 G CA 0.382 45.502 45.100 0.035 0.000 0.958 72 G HN 0.805 nan 8.290 nan 0.000 0.543 73 S N 1.235 116.958 115.700 0.039 0.000 2.517 73 S HA 0.218 4.688 4.470 0.000 0.000 0.214 73 S C 0.958 175.585 174.600 0.044 0.000 0.991 73 S CA 0.107 58.332 58.200 0.041 0.000 0.906 73 S CB -0.036 63.177 63.200 0.023 0.000 0.789 73 S HN 0.506 nan 8.310 nan 0.000 0.513 74 R N 1.615 122.140 120.500 0.043 0.000 2.351 74 R HA 0.273 4.614 4.340 0.000 0.000 0.318 74 R C -0.641 175.702 176.300 0.071 0.000 1.055 74 R CA 0.205 56.328 56.100 0.039 0.000 0.968 74 R CB -0.222 30.096 30.300 0.030 0.000 0.974 74 R HN 0.275 nan 8.270 nan 0.000 0.439 75 I N 1.765 122.373 120.570 0.064 0.000 2.392 75 I HA 0.203 4.374 4.170 0.000 0.000 0.295 75 I C 0.144 176.312 176.117 0.085 0.000 0.985 75 I CA -0.024 61.344 61.300 0.113 0.000 1.221 75 I CB 1.874 39.887 38.000 0.021 0.000 1.366 75 I HN 0.395 nan 8.210 nan 0.000 0.467 76 T N 4.423 119.066 114.554 0.148 0.000 2.906 76 T HA 0.275 4.625 4.350 0.000 0.000 0.302 76 T C -0.549 174.241 174.700 0.150 0.000 1.002 76 T CA -0.422 61.739 62.100 0.102 0.000 0.988 76 T CB 0.643 69.558 68.868 0.078 0.000 0.972 76 T HN 0.458 nan 8.240 nan 0.000 0.447 77 c N 3.286 121.939 118.600 0.088 0.000 2.637 77 c HA 0.681 5.251 4.570 0.000 0.000 0.418 77 c C 1.597 175.735 174.090 0.080 0.000 1.319 77 c CA -0.587 55.796 56.329 0.090 0.000 1.949 77 c CB -0.787 41.701 42.510 -0.035 0.000 2.639 77 c HN 1.039 nan 8.230 nan 0.000 0.594 78 A N 3.300 126.186 122.820 0.110 0.000 2.327 78 A HA 0.339 4.659 4.320 0.000 0.000 0.255 78 A C 0.126 177.739 177.584 0.049 0.000 1.099 78 A CA -0.222 51.861 52.037 0.078 0.000 0.801 78 A CB 0.193 19.248 19.000 0.091 0.000 1.062 78 A HN 0.879 nan 8.150 nan 0.000 0.496 79 K N 1.547 121.968 120.400 0.037 0.000 2.262 79 K HA 0.213 4.533 4.320 0.000 0.000 0.288 79 K C 0.210 176.827 176.600 0.028 0.000 1.090 79 K CA 0.110 56.411 56.287 0.024 0.000 0.918 79 K CB 0.211 32.722 32.500 0.018 0.000 1.139 79 K HN 0.750 nan 8.250 nan 0.000 0.462 80 Q N 1.015 120.830 119.800 0.026 0.000 2.683 80 Q HA 0.273 4.613 4.340 0.000 0.000 0.302 80 Q C -1.041 174.970 176.000 0.017 0.000 1.042 80 Q CA -1.229 54.593 55.803 0.031 0.000 0.773 80 Q CB 0.695 29.467 28.738 0.056 0.000 1.508 80 Q HN 0.504 nan 8.270 nan 0.000 0.459 81 D N 0.127 120.538 120.400 0.018 0.000 2.419 81 D HA -0.041 4.599 4.640 0.000 0.000 0.236 81 D C 0.961 177.261 176.300 -0.001 0.000 1.165 81 D CA 0.379 54.384 54.000 0.008 0.000 0.882 81 D CB 0.782 41.588 40.800 0.011 0.000 1.201 81 D HN 0.626 nan 8.370 nan 0.000 0.443 82 S N 1.229 116.923 115.700 -0.009 0.000 2.380 82 S HA -0.344 4.126 4.470 0.000 0.000 0.229 82 S C 1.909 176.492 174.600 -0.029 0.000 1.043 82 S CA 1.018 59.206 58.200 -0.020 0.000 1.038 82 S CB -1.102 62.086 63.200 -0.020 0.000 0.872 82 S HN 0.730 nan 8.310 nan 0.000 0.456 83 c N 1.947 120.534 118.600 -0.022 0.000 2.436 83 c HA 0.048 4.618 4.570 0.000 0.000 0.277 83 c C 3.140 177.214 174.090 -0.028 0.000 1.241 83 c CA 0.922 57.234 56.329 -0.029 0.000 1.721 83 c CB -1.217 41.281 42.510 -0.019 0.000 2.043 83 c HN 0.616 nan 8.230 nan 0.000 0.472 84 R N 0.377 120.880 120.500 0.005 0.000 2.096 84 R HA -0.107 4.233 4.340 0.000 0.000 0.235 84 R C 2.342 178.619 176.300 -0.038 0.000 1.127 84 R CA 1.626 57.752 56.100 0.045 0.000 0.968 84 R CB -0.437 29.918 30.300 0.093 0.000 0.861 84 R HN 0.480 nan 8.270 nan 0.000 0.440 85 S N 0.887 116.558 115.700 -0.049 0.000 2.368 85 S HA -0.137 4.333 4.470 0.000 0.000 0.224 85 S C 1.844 176.365 174.600 -0.131 0.000 1.029 85 S CA 1.082 59.231 58.200 -0.086 0.000 0.988 85 S CB -0.030 63.141 63.200 -0.049 0.000 0.838 85 S HN 0.364 nan 8.310 nan 0.000 0.462 86 Q N 0.341 120.077 119.800 -0.105 0.000 2.172 86 Q HA 0.101 4.441 4.340 0.000 0.000 0.200 86 Q C 2.178 178.093 176.000 -0.142 0.000 0.964 86 Q CA 0.546 56.284 55.803 -0.108 0.000 0.855 86 Q CB -0.154 28.537 28.738 -0.079 0.000 0.918 86 Q HN 0.426 nan 8.270 nan 0.000 0.444 87 L N -0.001 121.126 121.223 -0.160 0.000 1.994 87 L HA -0.241 4.099 4.340 0.000 0.000 0.208 87 L C 2.485 179.153 176.870 -0.338 0.000 1.071 87 L CA 1.336 56.070 54.840 -0.176 0.000 0.745 87 L CB -0.485 41.526 42.059 -0.081 0.000 0.892 87 L HN 0.448 nan 8.230 nan 0.000 0.431 88 c N 0.419 118.628 118.600 -0.651 0.000 2.413 88 c HA -0.165 4.405 4.570 0.000 0.000 0.276 88 c C 2.708 176.516 174.090 -0.471 0.000 1.236 88 c CA 0.980 56.704 56.329 -1.008 0.000 1.735 88 c CB -0.762 41.214 42.510 -0.891 0.000 2.031 88 c HN 0.533 nan 8.230 nan 0.000 0.474 89 E N -0.152 119.871 120.200 -0.295 0.000 2.110 89 E HA -0.165 4.185 4.350 0.000 0.000 0.193 89 E C 2.280 178.784 176.600 -0.159 0.000 0.988 89 E CA 1.414 57.702 56.400 -0.188 0.000 0.804 89 E CB -0.855 28.765 29.700 -0.133 0.000 0.745 89 E HN 0.754 nan 8.360 nan 0.000 0.458 90 c N 1.162 119.677 118.600 -0.142 0.000 2.432 90 c HA -0.144 4.426 4.570 0.000 0.000 0.277 90 c C 2.298 176.351 174.090 -0.061 0.000 1.249 90 c CA 0.852 57.135 56.329 -0.077 0.000 1.725 90 c CB -0.761 41.736 42.510 -0.021 0.000 2.028 90 c HN 0.401 nan 8.230 nan 0.000 0.477 91 D N 0.268 120.585 120.400 -0.138 0.000 2.144 91 D HA -0.118 4.522 4.640 0.000 0.000 0.200 91 D C 2.161 178.367 176.300 -0.157 0.000 0.978 91 D CA 1.047 54.886 54.000 -0.269 0.000 0.833 91 D CB -0.434 40.237 40.800 -0.215 0.000 0.961 91 D HN 0.539 nan 8.370 nan 0.000 0.470 92 K N 0.617 120.904 120.400 -0.188 0.000 2.057 92 K HA -0.075 4.245 4.320 0.000 0.000 0.207 92 K C 1.942 178.445 176.600 -0.162 0.000 1.049 92 K CA 1.343 57.524 56.287 -0.176 0.000 0.931 92 K CB -0.061 32.330 32.500 -0.181 0.000 0.714 92 K HN 0.027 nan 8.250 nan 0.000 0.440 93 A N 0.738 123.461 122.820 -0.161 0.000 1.969 93 A HA -0.035 4.285 4.320 0.000 0.000 0.218 93 A C 2.244 179.676 177.584 -0.252 0.000 1.169 93 A CA 1.673 53.611 52.037 -0.165 0.000 0.635 93 A CB -0.616 18.306 19.000 -0.130 0.000 0.810 93 A HN 0.503 nan 8.150 nan 0.000 0.445 94 A N -0.238 122.384 122.820 -0.330 0.000 1.874 94 A HA 0.314 4.634 4.320 0.000 0.000 0.214 94 A C 2.482 179.571 177.584 -0.825 0.000 1.189 94 A CA 1.607 53.254 52.037 -0.650 0.000 0.615 94 A CB -0.972 17.494 19.000 -0.891 0.000 0.830 94 A HN 0.962 nan 8.150 nan 0.000 0.443 95 A N -1.305 121.283 122.820 -0.387 0.000 1.933 95 A HA -0.091 4.229 4.320 0.000 0.000 0.218 95 A C 2.276 179.742 177.584 -0.197 0.000 1.175 95 A CA 2.285 54.173 52.037 -0.248 0.000 0.628 95 A CB -1.105 17.841 19.000 -0.090 0.000 0.814 95 A HN 0.390 nan 8.150 nan 0.000 0.444 96 T N -1.705 112.732 114.554 -0.195 0.000 2.985 96 T HA -0.106 4.244 4.350 0.000 0.000 0.266 96 T C 1.887 176.512 174.700 -0.125 0.000 1.076 96 T CA 1.232 63.257 62.100 -0.125 0.000 1.135 96 T CB -0.515 68.286 68.868 -0.111 0.000 0.890 96 T HN 0.616 nan 8.240 nan 0.000 0.480 97 c N 0.658 119.125 118.600 -0.222 0.000 2.476 97 c HA 0.010 4.580 4.570 0.000 0.000 0.278 97 c C 2.286 176.340 174.090 -0.060 0.000 1.274 97 c CA 0.138 56.359 56.329 -0.180 0.000 1.713 97 c CB -1.639 40.698 42.510 -0.287 0.000 2.039 97 c HN 0.507 nan 8.230 nan 0.000 0.484 98 F N 2.054 121.898 119.950 -0.176 0.000 2.091 98 F HA -0.079 4.448 4.527 0.000 0.000 0.299 98 F C 2.642 178.396 175.800 -0.078 0.000 1.103 98 F CA 1.490 59.368 58.000 -0.202 0.000 1.228 98 F CB -1.548 37.183 39.000 -0.448 0.000 0.984 98 F HN 0.318 nan 8.300 nan 0.000 0.477 99 A N -0.016 122.876 122.820 0.119 0.000 1.930 99 A HA -0.186 4.134 4.320 0.000 0.000 0.217 99 A C 2.437 180.049 177.584 0.046 0.000 1.175 99 A CA 1.555 53.629 52.037 0.061 0.000 0.627 99 A CB -0.760 18.252 19.000 0.020 0.000 0.815 99 A HN 0.363 nan 8.150 nan 0.000 0.443 100 R N -0.187 120.332 120.500 0.031 0.000 2.115 100 R HA -0.056 4.284 4.340 0.000 0.000 0.230 100 R C -0.002 176.325 176.300 0.044 0.000 1.111 100 R CA 1.603 57.717 56.100 0.023 0.000 0.976 100 R CB -0.262 30.038 30.300 0.001 0.000 0.870 100 R HN 0.454 nan 8.270 nan 0.000 0.445 101 N N 0.935 119.679 118.700 0.073 0.000 2.389 101 N HA 0.038 4.778 4.740 0.000 0.000 0.260 101 N C 0.160 175.747 175.510 0.128 0.000 1.191 101 N CA -0.023 53.084 53.050 0.094 0.000 0.885 101 N CB 0.993 39.544 38.487 0.106 0.000 1.162 101 N HN 0.249 nan 8.380 nan 0.000 0.512 102 K N 0.567 121.033 120.400 0.110 0.000 2.432 102 K HA -0.016 4.304 4.320 0.000 0.000 0.196 102 K C 1.491 178.154 176.600 0.105 0.000 1.038 102 K CA 0.857 57.213 56.287 0.114 0.000 0.986 102 K CB 0.265 32.795 32.500 0.050 0.000 0.782 102 K HN 0.215 nan 8.250 nan 0.000 0.485 103 T N -2.121 112.484 114.554 0.086 0.000 2.995 103 T HA -0.081 4.269 4.350 0.000 0.000 0.269 103 T C 1.632 176.388 174.700 0.095 0.000 1.091 103 T CA 1.388 63.531 62.100 0.072 0.000 1.128 103 T CB -0.183 68.716 68.868 0.051 0.000 0.891 103 T HN 0.173 nan 8.240 nan 0.000 0.492 104 T N -2.193 112.434 114.554 0.122 0.000 3.092 104 T HA 0.249 4.599 4.350 0.000 0.000 0.258 104 T C 0.178 174.988 174.700 0.183 0.000 1.031 104 T CA -0.811 61.367 62.100 0.129 0.000 0.925 104 T CB -0.795 68.141 68.868 0.113 0.000 1.036 104 T HN 0.378 nan 8.240 nan 0.000 0.544 105 Y N 3.651 123.994 120.300 0.072 0.000 2.745 105 Y HA 0.344 4.895 4.550 0.000 0.000 0.335 105 Y C -0.001 175.970 175.900 0.118 0.000 1.212 105 Y CA -0.792 57.358 58.100 0.082 0.000 1.535 105 Y CB -0.025 38.411 38.460 -0.040 0.000 1.220 105 Y HN 0.214 nan 8.280 nan 0.000 0.531 106 N N 5.235 123.928 118.700 -0.012 0.000 2.407 106 N HA 0.204 4.944 4.740 0.000 0.000 0.277 106 N C 0.079 175.448 175.510 -0.235 0.000 0.995 106 N CA -0.656 52.345 53.050 -0.081 0.000 0.903 106 N CB 1.154 39.547 38.487 -0.157 0.000 1.218 106 N HN 0.582 nan 8.380 nan 0.000 0.487 107 K N 1.927 122.272 120.400 -0.092 0.000 2.360 107 K HA -0.104 4.216 4.320 0.000 0.000 0.201 107 K C 1.125 177.603 176.600 -0.204 0.000 1.046 107 K CA 0.419 56.672 56.287 -0.056 0.000 0.945 107 K CB 0.215 32.731 32.500 0.028 0.000 0.750 107 K HN 0.496 nan 8.250 nan 0.000 0.464 108 K N 0.608 120.768 120.400 -0.401 0.000 2.147 108 K HA -0.132 4.188 4.320 0.000 0.000 0.205 108 K C 1.232 177.502 176.600 -0.550 0.000 1.049 108 K CA 1.339 57.310 56.287 -0.525 0.000 0.936 108 K CB 0.050 32.061 32.500 -0.815 0.000 0.722 108 K HN 0.185 nan 8.250 nan 0.000 0.446 109 Y N 0.453 120.452 120.300 -0.503 0.000 2.462 109 Y HA 0.126 4.676 4.550 0.000 0.000 0.261 109 Y C 2.181 177.688 175.900 -0.655 0.000 1.146 109 Y CA -0.119 57.555 58.100 -0.710 0.000 1.283 109 Y CB -0.304 37.474 38.460 -1.137 0.000 1.090 109 Y HN 0.170 nan 8.280 nan 0.000 0.526 110 Q N -0.128 119.461 119.800 -0.352 0.000 2.173 110 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 110 Q C 0.234 176.065 176.000 -0.281 0.000 0.989 110 Q CA 2.146 57.818 55.803 -0.218 0.000 0.872 110 Q CB -0.162 28.493 28.738 -0.138 0.000 0.909 110 Q HN 0.530 nan 8.270 nan 0.000 0.420 111 Y N -1.141 119.198 120.300 0.065 0.000 2.706 111 Y HA 0.184 4.734 4.550 0.000 0.000 0.255 111 Y C -0.849 175.098 175.900 0.078 0.000 1.163 111 Y CA -1.024 57.109 58.100 0.055 0.000 1.174 111 Y CB 0.332 38.761 38.460 -0.053 0.000 1.200 111 Y HN 0.099 nan 8.280 nan 0.000 0.544 112 Y N 1.475 121.796 120.300 0.034 0.000 2.805 112 Y HA -0.002 4.548 4.550 0.000 0.000 0.331 112 Y C 0.877 176.770 175.900 -0.012 0.000 1.241 112 Y CA 0.074 58.176 58.100 0.003 0.000 1.546 112 Y CB 0.397 38.848 38.460 -0.014 0.000 1.248 112 Y HN -0.007 nan 8.280 nan 0.000 0.559 113 S N 4.395 119.908 115.700 -0.313 0.000 2.531 113 S HA 0.050 4.520 4.470 0.000 0.000 0.279 113 S C 0.465 174.759 174.600 -0.509 0.000 1.305 113 S CA -0.490 57.469 58.200 -0.401 0.000 1.058 113 S CB -0.015 62.827 63.200 -0.596 0.000 0.899 113 S HN 0.692 nan 8.310 nan 0.000 0.493 114 N N 2.783 121.336 118.700 -0.246 0.000 2.758 114 N HA 0.284 5.024 4.740 0.000 0.000 0.293 114 N C -0.071 175.378 175.510 -0.102 0.000 1.273 114 N CA -0.080 52.857 53.050 -0.188 0.000 1.022 114 N CB 0.294 38.730 38.487 -0.085 0.000 1.334 114 N HN 0.244 nan 8.380 nan 0.000 0.519 115 K N -1.179 119.185 120.400 -0.060 0.000 2.614 115 K HA 0.236 4.556 4.320 0.000 0.000 0.190 115 K C -0.226 176.466 176.600 0.154 0.000 1.255 115 K CA 0.009 56.322 56.287 0.045 0.000 1.099 115 K CB -0.116 32.421 32.500 0.061 0.000 1.023 115 K HN 0.345 nan 8.250 nan 0.000 0.576 116 H N -1.951 116.994 119.070 -0.208 0.000 3.233 116 H HA 0.267 4.823 4.556 0.000 0.000 0.263 116 H C -0.450 174.757 175.328 -0.202 0.000 1.168 116 H CA -0.292 55.638 56.048 -0.196 0.000 1.159 116 H CB 1.058 30.663 29.762 -0.262 0.000 1.593 116 H HN -0.022 nan 8.280 nan 0.000 0.580 117 C N 2.177 121.406 119.300 -0.119 0.000 2.325 117 C HA 0.572 5.033 4.460 0.000 0.000 0.347 117 C C 0.792 175.750 174.990 -0.053 0.000 1.263 117 C CA -0.538 58.415 59.018 -0.108 0.000 1.806 117 C CB 0.237 27.869 27.740 -0.180 0.000 2.405 117 C HN 0.463 nan 8.230 nan 0.000 0.537 118 R N 0.780 121.270 120.500 -0.017 0.000 2.885 118 R HA 0.840 5.180 4.340 0.000 0.000 0.260 118 R C 0.219 176.527 176.300 0.014 0.000 1.107 118 R CA 0.968 57.064 56.100 -0.007 0.000 0.978 118 R CB 1.593 31.887 30.300 -0.010 0.000 1.227 118 R HN 1.227 nan 8.270 nan 0.000 0.473 119 G N -0.140 108.670 108.800 0.016 0.000 2.526 119 G HA2 -0.119 3.841 3.960 0.000 0.000 0.250 119 G HA3 -0.119 3.841 3.960 0.000 0.000 0.250 119 G C -1.276 173.643 174.900 0.033 0.000 1.289 119 G CA -0.391 44.724 45.100 0.026 0.000 0.947 119 G HN 0.557 nan 8.290 nan 0.000 0.517 120 S N -0.234 115.490 115.700 0.040 0.000 2.501 120 S HA 0.725 5.196 4.470 0.000 0.000 0.301 120 S C 0.368 175.008 174.600 0.067 0.000 1.096 120 S CA 0.002 58.228 58.200 0.045 0.000 1.063 120 S CB 1.627 64.845 63.200 0.031 0.000 1.042 120 S HN 0.946 nan 8.310 nan 0.000 0.494 121 T N 5.213 119.817 114.554 0.083 0.000 2.902 121 T HA 0.214 4.564 4.350 0.000 0.000 0.301 121 T C -2.110 172.612 174.700 0.038 0.000 1.012 121 T CA -0.660 61.505 62.100 0.107 0.000 1.151 121 T CB -0.190 68.749 68.868 0.118 0.000 0.946 121 T HN 0.370 nan 8.240 nan 0.000 0.542 122 P HA 0.186 nan 4.420 nan 0.000 0.269 122 P C 0.231 177.516 177.300 -0.025 0.000 1.215 122 P CA -0.541 62.546 63.100 -0.022 0.000 0.780 122 P CB 0.574 32.241 31.700 -0.054 0.000 0.898 123 R N 1.017 121.507 120.500 -0.018 0.000 2.577 123 R HA 0.288 4.628 4.340 0.000 0.000 0.269 123 R C 0.085 176.368 176.300 -0.029 0.000 1.084 123 R CA -0.412 55.677 56.100 -0.018 0.000 1.163 123 R CB 0.286 30.580 30.300 -0.010 0.000 1.100 123 R HN 0.538 nan 8.270 nan 0.000 0.547 124 c N 0.000 118.584 118.600 -0.027 0.000 2.653 124 c HA 0.000 4.570 4.570 0.000 0.000 0.325 124 c CA 0.000 56.310 56.329 -0.032 0.000 1.963 124 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568