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 3c7u_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GFYRGSAHLA DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 G N -1.890 106.904 108.800 -0.009 0.000 2.784 2 G HA2 0.493 4.453 3.960 0.000 0.000 0.686 2 G HA3 0.493 4.453 3.960 0.000 0.000 0.686 2 G C -0.027 174.864 174.900 -0.016 0.000 1.156 2 G CA 0.018 45.112 45.100 -0.009 0.000 0.757 2 G HN 2.265 nan 8.290 nan 0.000 0.642 3 V N 1.212 121.114 119.914 -0.019 0.000 3.385 3 V HA 0.845 4.965 4.120 0.000 0.000 0.301 3 V C 1.321 177.392 176.094 -0.040 0.000 1.082 3 V CA -0.065 62.213 62.300 -0.036 0.000 1.085 3 V CB 1.301 33.103 31.823 -0.035 0.000 1.152 3 V HN 1.657 nan 8.190 nan 0.000 0.465 4 M N 3.247 122.816 119.600 -0.050 0.000 2.249 4 M HA 0.454 4.934 4.480 0.000 0.000 0.340 4 M C 0.106 176.373 176.300 -0.055 0.000 1.166 4 M CA 1.088 56.372 55.300 -0.027 0.000 1.115 4 M CB 0.047 32.634 32.600 -0.022 0.000 1.606 4 M HN 1.314 nan 8.290 nan 0.000 0.448 5 T N 1.085 115.630 114.554 -0.014 0.000 2.838 5 T HA 0.681 5.031 4.350 0.000 0.000 0.292 5 T C 0.822 175.534 174.700 0.020 0.000 1.113 5 T CA -0.546 61.532 62.100 -0.037 0.000 1.008 5 T CB 1.088 69.939 68.868 -0.027 0.000 1.259 5 T HN 0.650 nan 8.240 nan 0.000 0.520 6 G N 0.147 108.942 108.800 -0.007 0.000 2.418 6 G HA2 0.034 3.994 3.960 0.000 0.000 0.217 6 G HA3 0.034 3.994 3.960 0.000 0.000 0.217 6 G C 1.668 176.632 174.900 0.106 0.000 1.158 6 G CA 1.018 46.140 45.100 0.038 0.000 0.771 6 G HN 1.171 nan 8.290 nan 0.000 0.545 7 A N 1.026 123.881 122.820 0.058 0.000 1.865 7 A HA -0.053 4.267 4.320 0.000 0.000 0.217 7 A C 2.315 179.935 177.584 0.060 0.000 1.191 7 A CA 2.071 54.139 52.037 0.050 0.000 0.623 7 A CB -0.420 18.594 19.000 0.023 0.000 0.826 7 A HN 0.385 nan 8.150 nan 0.000 0.444 8 K N -1.654 118.784 120.400 0.063 0.000 2.097 8 K HA -0.116 4.204 4.320 0.000 0.000 0.206 8 K C 1.770 178.416 176.600 0.078 0.000 1.049 8 K CA 1.484 57.800 56.287 0.048 0.000 0.933 8 K CB -0.360 32.169 32.500 0.050 0.000 0.717 8 K HN 0.470 nan 8.250 nan 0.000 0.442 9 F N 2.218 122.193 119.950 0.042 0.000 2.091 9 F HA -0.283 4.244 4.527 0.000 0.000 0.299 9 F C 2.217 178.044 175.800 0.046 0.000 1.103 9 F CA 1.796 59.859 58.000 0.104 0.000 1.228 9 F CB -0.551 38.496 39.000 0.077 0.000 0.984 9 F HN -0.051 nan 8.300 nan 0.000 0.477 10 T N 0.059 114.690 114.554 0.128 0.000 2.720 10 T HA -0.262 4.088 4.350 0.000 0.000 0.268 10 T C 1.825 176.485 174.700 -0.068 0.000 1.037 10 T CA 1.908 64.027 62.100 0.032 0.000 1.144 10 T CB -0.342 68.576 68.868 0.082 0.000 0.864 10 T HN 0.424 nan 8.240 nan 0.000 0.444 11 Q N 0.005 119.763 119.800 -0.069 0.000 2.119 11 Q HA 0.106 4.446 4.340 0.000 0.000 0.201 11 Q C 0.643 176.539 176.000 -0.172 0.000 0.972 11 Q CA 0.510 56.257 55.803 -0.094 0.000 0.847 11 Q CB -0.244 28.453 28.738 -0.068 0.000 0.903 11 Q HN 0.502 nan 8.270 nan 0.000 0.433 12 I N 1.927 122.335 120.570 -0.271 0.000 2.683 12 I HA -0.119 4.051 4.170 0.000 0.000 0.286 12 I C 0.156 176.023 176.117 -0.416 0.000 1.175 12 I CA 0.707 61.750 61.300 -0.428 0.000 1.429 12 I CB 0.343 37.891 38.000 -0.753 0.000 1.371 12 I HN 0.175 nan 8.210 nan 0.000 0.569 13 Q N 5.178 124.769 119.800 -0.348 0.000 2.413 13 Q HA 0.467 4.807 4.340 0.000 0.000 0.276 13 Q C -1.009 174.821 176.000 -0.284 0.000 1.099 13 Q CA -0.997 54.652 55.803 -0.257 0.000 0.814 13 Q CB 2.336 31.024 28.738 -0.084 0.000 1.379 13 Q HN 0.339 nan 8.270 nan 0.000 0.436 14 F N 0.456 120.345 119.950 -0.102 0.000 2.602 14 F HA 0.152 4.679 4.527 0.000 0.000 0.367 14 F C 1.618 177.329 175.800 -0.149 0.000 1.126 14 F CA 2.055 59.961 58.000 -0.158 0.000 1.321 14 F CB 0.355 39.343 39.000 -0.021 0.000 1.094 14 F HN 0.919 nan 8.300 nan 0.000 0.594 15 G N 2.026 110.731 108.800 -0.158 0.000 2.234 15 G HA2 -0.280 3.680 3.960 0.000 0.000 0.235 15 G HA3 -0.280 3.680 3.960 0.000 0.000 0.235 15 G C 0.294 175.193 174.900 -0.000 0.000 0.997 15 G CA -0.205 44.896 45.100 0.002 0.000 0.623 15 G HN 0.473 nan 8.290 nan 0.000 0.514 16 M N 2.142 121.708 119.600 -0.058 0.000 2.226 16 M HA 0.402 4.882 4.480 0.000 0.000 0.324 16 M C 1.529 177.869 176.300 0.067 0.000 1.112 16 M CA 0.836 56.116 55.300 -0.033 0.000 1.176 16 M CB 0.584 33.112 32.600 -0.119 0.000 1.430 16 M HN 0.494 nan 8.290 nan 0.000 0.462 17 T N -1.001 113.603 114.554 0.084 0.000 2.824 17 T HA 0.341 4.691 4.350 0.000 0.000 0.277 17 T C 0.980 175.784 174.700 0.174 0.000 0.975 17 T CA -0.689 61.491 62.100 0.133 0.000 0.966 17 T CB 0.993 69.885 68.868 0.040 0.000 1.054 17 T HN 0.663 nan 8.240 nan 0.000 0.533 18 R N -0.194 120.320 120.500 0.023 0.000 2.075 18 R HA -0.092 4.248 4.340 0.000 0.000 0.232 18 R C 2.572 178.849 176.300 -0.038 0.000 1.126 18 R CA 1.339 57.365 56.100 -0.124 0.000 0.963 18 R CB -0.395 29.650 30.300 -0.426 0.000 0.858 18 R HN 0.626 nan 8.270 nan 0.000 0.435 19 Q N 1.118 120.892 119.800 -0.044 0.000 2.119 19 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 19 Q C 1.877 177.860 176.000 -0.030 0.000 0.972 19 Q CA 1.643 57.425 55.803 -0.034 0.000 0.847 19 Q CB 0.077 28.796 28.738 -0.032 0.000 0.903 19 Q HN 0.351 nan 8.270 nan 0.000 0.433 20 Q N -1.003 118.781 119.800 -0.027 0.000 2.050 20 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 20 Q C 2.101 178.049 176.000 -0.086 0.000 0.980 20 Q CA 1.696 57.468 55.803 -0.051 0.000 0.840 20 Q CB -0.095 28.611 28.738 -0.053 0.000 0.898 20 Q HN 0.253 nan 8.270 nan 0.000 0.424 21 V N 1.266 121.125 119.914 -0.092 0.000 2.287 21 V HA -0.284 3.836 4.120 0.000 0.000 0.248 21 V C 2.209 178.240 176.094 -0.104 0.000 1.053 21 V CA 1.698 63.888 62.300 -0.183 0.000 1.027 21 V CB -0.507 31.252 31.823 -0.106 0.000 0.646 21 V HN 0.351 nan 8.190 nan 0.000 0.447 22 L N -0.418 120.783 121.223 -0.037 0.000 2.093 22 L HA -0.167 4.173 4.340 0.000 0.000 0.208 22 L C 2.347 179.199 176.870 -0.030 0.000 1.085 22 L CA 1.444 56.273 54.840 -0.018 0.000 0.755 22 L CB -0.695 41.357 42.059 -0.011 0.000 0.904 22 L HN 0.346 nan 8.230 nan 0.000 0.435 23 D N 0.234 120.611 120.400 -0.039 0.000 2.097 23 D HA -0.133 4.507 4.640 0.000 0.000 0.197 23 D C 2.283 178.558 176.300 -0.042 0.000 0.984 23 D CA 1.316 55.294 54.000 -0.036 0.000 0.826 23 D CB -0.025 40.753 40.800 -0.037 0.000 0.973 23 D HN 0.294 nan 8.370 nan 0.000 0.460 24 I N 0.897 121.430 120.570 -0.062 0.000 2.233 24 I HA -0.182 3.988 4.170 0.000 0.000 0.243 24 I C 2.416 178.504 176.117 -0.048 0.000 1.093 24 I CA 0.948 62.209 61.300 -0.066 0.000 1.380 24 I CB -0.153 37.783 38.000 -0.106 0.000 1.067 24 I HN -0.087 nan 8.210 nan 0.000 0.413 25 A N 0.433 123.226 122.820 -0.045 0.000 1.929 25 A HA 0.244 4.564 4.320 0.000 0.000 0.216 25 A C 1.406 178.988 177.584 -0.003 0.000 1.176 25 A CA 1.118 53.154 52.037 -0.002 0.000 0.628 25 A CB -0.646 18.379 19.000 0.040 0.000 0.816 25 A HN 0.579 nan 8.150 nan 0.000 0.444 26 G N -1.994 106.799 108.800 -0.011 0.000 3.035 26 G HA2 0.286 4.246 3.960 0.000 0.000 0.674 26 G HA3 0.286 4.246 3.960 0.000 0.000 0.674 26 G C 0.635 175.529 174.900 -0.010 0.000 1.159 26 G CA 0.247 45.340 45.100 -0.012 0.000 1.098 26 G HN 1.321 nan 8.290 nan 0.000 0.473 27 A N 1.708 124.522 122.820 -0.009 0.000 1.997 27 A HA -0.087 4.233 4.320 0.000 0.000 0.221 27 A C 2.154 179.733 177.584 -0.008 0.000 1.172 27 A CA 2.537 54.572 52.037 -0.005 0.000 0.645 27 A CB -0.265 18.731 19.000 -0.006 0.000 0.813 27 A HN 1.117 nan 8.150 nan 0.000 0.454 28 E N 0.729 120.921 120.200 -0.014 0.000 2.338 28 E HA -0.109 4.241 4.350 0.000 0.000 0.197 28 E C 1.264 177.844 176.600 -0.033 0.000 1.007 28 E CA 1.089 57.478 56.400 -0.019 0.000 0.849 28 E CB -0.316 29.372 29.700 -0.020 0.000 0.774 28 E HN 0.648 nan 8.360 nan 0.000 0.506 29 N N -0.239 118.440 118.700 -0.036 0.000 2.422 29 N HA 0.031 4.771 4.740 0.000 0.000 0.181 29 N C -0.355 175.117 175.510 -0.063 0.000 1.080 29 N CA 0.266 53.279 53.050 -0.063 0.000 0.893 29 N CB 0.204 38.658 38.487 -0.055 0.000 0.973 29 N HN 0.145 nan 8.380 nan 0.000 0.456 30 c N 1.037 119.623 118.600 -0.023 0.000 2.470 30 c HA 0.616 5.186 4.570 0.000 0.000 0.341 30 c C 0.384 174.488 174.090 0.023 0.000 1.190 30 c CA -0.947 55.382 56.329 -0.000 0.000 1.904 30 c CB 1.620 44.153 42.510 0.037 0.000 2.354 30 c HN 0.419 nan 8.230 nan 0.000 0.509 31 E N -0.113 120.116 120.200 0.048 0.000 2.433 31 E HA 0.746 5.096 4.350 0.000 0.000 0.278 31 E C -1.339 175.326 176.600 0.109 0.000 0.976 31 E CA -0.417 56.034 56.400 0.085 0.000 0.793 31 E CB 2.070 31.848 29.700 0.131 0.000 1.311 31 E HN 0.548 nan 8.360 nan 0.000 0.460 32 T N -0.508 114.124 114.554 0.130 0.000 2.816 32 T HA 0.653 5.003 4.350 0.000 0.000 0.299 32 T C 0.048 174.842 174.700 0.156 0.000 1.230 32 T CA 0.619 62.811 62.100 0.153 0.000 1.007 32 T CB 1.100 70.025 68.868 0.095 0.000 1.289 32 T HN 1.383 nan 8.240 nan 0.000 0.508 33 G N 0.645 109.539 108.800 0.156 0.000 2.645 33 G HA2 0.309 4.269 3.960 0.000 0.000 0.239 33 G HA3 0.309 4.269 3.960 0.000 0.000 0.239 33 G C 0.956 175.918 174.900 0.102 0.000 1.331 33 G CA 0.448 45.611 45.100 0.105 0.000 0.890 33 G HN 2.334 nan 8.290 nan 0.000 0.572 34 G N -1.488 107.334 108.800 0.037 0.000 2.622 34 G HA2 -0.097 3.863 3.960 0.000 0.000 0.307 34 G HA3 -0.097 3.863 3.960 0.000 0.000 0.307 34 G C 1.652 176.491 174.900 -0.102 0.000 1.226 34 G CA 2.083 47.171 45.100 -0.019 0.000 0.997 34 G HN 2.249 nan 8.290 nan 0.000 0.551 35 S N 0.259 115.805 115.700 -0.258 0.000 2.474 35 S HA 0.097 4.567 4.470 0.000 0.000 0.235 35 S C 1.695 175.935 174.600 -0.600 0.000 0.997 35 S CA 1.965 59.865 58.200 -0.499 0.000 0.949 35 S CB -0.196 62.535 63.200 -0.783 0.000 0.766 35 S HN 0.442 nan 8.310 nan 0.000 0.517 36 F N 1.216 121.134 119.950 -0.053 0.000 2.695 36 F HA 0.329 4.856 4.527 -0.000 0.000 0.303 36 F C 1.900 177.709 175.800 0.015 0.000 1.091 36 F CA -0.030 57.952 58.000 -0.030 0.000 1.300 36 F CB -0.248 38.744 39.000 -0.013 0.000 1.071 36 F HN 0.314 nan 8.300 nan 0.000 0.578 37 G N 1.924 110.787 108.800 0.105 0.000 2.611 37 G HA2 -0.399 3.561 3.960 0.000 0.000 0.301 37 G HA3 -0.399 3.561 3.960 0.000 0.000 0.301 37 G C 0.750 175.727 174.900 0.128 0.000 1.233 37 G CA 0.582 45.736 45.100 0.091 0.000 0.993 37 G HN 0.444 nan 8.290 nan 0.000 0.553 38 D N 0.684 121.163 120.400 0.131 0.000 2.328 38 D HA 0.227 4.867 4.640 0.000 0.000 0.221 38 D C 0.959 177.386 176.300 0.211 0.000 1.072 38 D CA 0.693 54.769 54.000 0.126 0.000 0.850 38 D CB 0.136 40.989 40.800 0.088 0.000 0.922 38 D HN 0.309 nan 8.370 nan 0.000 0.516 39 S N 0.594 116.460 115.700 0.276 0.000 2.614 39 S HA 0.300 4.770 4.470 0.000 0.000 0.265 39 S C 0.314 175.104 174.600 0.317 0.000 1.303 39 S CA -0.383 58.035 58.200 0.364 0.000 1.000 39 S CB 1.147 64.522 63.200 0.293 0.000 0.935 39 S HN 0.173 nan 8.310 nan 0.000 0.551 40 I N 2.290 123.090 120.570 0.384 0.000 2.362 40 I HA 0.271 4.441 4.170 0.000 0.000 0.289 40 I C -0.302 175.917 176.117 0.169 0.000 0.994 40 I CA -0.261 61.210 61.300 0.285 0.000 1.158 40 I CB 1.026 39.264 38.000 0.396 0.000 1.315 40 I HN 0.694 nan 8.210 nan 0.000 0.451 41 H N 5.457 124.425 119.070 -0.170 0.000 2.539 41 H HA 0.562 5.118 4.556 -0.000 0.000 0.332 41 H C -1.274 173.949 175.328 -0.176 0.000 1.031 41 H CA -0.205 55.604 56.048 -0.398 0.000 1.206 41 H CB 1.332 30.303 29.762 -1.319 0.000 1.446 41 H HN 0.626 nan 8.280 nan 0.000 0.496 42 c N 5.820 124.200 118.600 -0.366 0.000 2.369 42 c HA 0.509 5.079 4.570 0.000 0.000 0.322 42 c C 0.010 173.921 174.090 -0.298 0.000 1.258 42 c CA -0.940 55.263 56.329 -0.211 0.000 1.487 42 c CB 0.654 43.177 42.510 0.021 0.000 2.165 42 c HN 0.857 nan 8.230 nan 0.000 0.483 43 R N 1.313 121.656 120.500 -0.262 0.000 2.297 43 R HA 0.549 4.889 4.340 0.000 0.000 0.308 43 R C 0.811 177.013 176.300 -0.163 0.000 1.029 43 R CA 0.043 55.988 56.100 -0.258 0.000 0.929 43 R CB 1.114 31.148 30.300 -0.444 0.000 1.046 43 R HN 0.955 nan 8.270 nan 0.000 0.461 44 G N 0.909 109.646 108.800 -0.104 0.000 2.630 44 G HA2 0.083 4.043 3.960 0.000 0.000 0.223 44 G HA3 0.083 4.043 3.960 0.000 0.000 0.223 44 G C -0.418 174.485 174.900 0.004 0.000 1.434 44 G CA -0.613 44.420 45.100 -0.112 0.000 1.057 44 G HN 0.803 nan 8.290 nan 0.000 0.570 45 H N -1.111 117.975 119.070 0.026 0.000 2.757 45 H HA 0.511 5.067 4.556 0.000 0.000 0.370 45 H C 0.511 175.910 175.328 0.118 0.000 1.172 45 H CA -0.536 55.543 56.048 0.051 0.000 1.426 45 H CB 0.540 30.303 29.762 0.003 0.000 1.438 45 H HN 0.500 nan 8.280 nan 0.000 0.612 46 A N 1.569 124.553 122.820 0.273 0.000 2.540 46 A HA 0.437 4.757 4.320 0.000 0.000 0.239 46 A C 0.113 177.599 177.584 -0.163 0.000 1.061 46 A CA 0.351 52.370 52.037 -0.030 0.000 0.758 46 A CB -0.569 18.365 19.000 -0.109 0.000 0.991 46 A HN 1.005 nan 8.150 nan 0.000 0.502 47 A N 2.414 125.070 122.820 -0.273 0.000 2.465 47 A HA 0.693 5.013 4.320 0.000 0.000 0.292 47 A C 0.890 178.254 177.584 -0.367 0.000 1.041 47 A CA 0.366 52.239 52.037 -0.273 0.000 0.718 47 A CB 0.420 19.335 19.000 -0.142 0.000 1.266 47 A HN 2.802 nan 8.150 nan 0.000 0.403 48 G N 2.112 110.644 108.800 -0.446 0.000 2.702 48 G HA2 -0.402 3.558 3.960 0.000 0.000 0.342 48 G HA3 -0.402 3.558 3.960 0.000 0.000 0.342 48 G C 0.763 175.481 174.900 -0.305 0.000 1.258 48 G CA 1.325 46.062 45.100 -0.604 0.000 0.990 48 G HN 0.770 nan 8.290 nan 0.000 0.548 49 D N -1.333 118.903 120.400 -0.273 0.000 2.264 49 D HA 0.139 4.779 4.640 0.000 0.000 0.208 49 D C 1.254 177.553 176.300 -0.002 0.000 0.966 49 D CA 1.887 55.863 54.000 -0.039 0.000 0.864 49 D CB 0.176 41.002 40.800 0.044 0.000 0.933 49 D HN 0.394 nan 8.370 nan 0.000 0.499 50 Y N -1.693 118.450 120.300 -0.261 0.000 2.131 50 Y HA 0.288 4.838 4.550 0.000 0.000 0.086 50 Y C -1.196 174.336 175.900 -0.613 0.000 1.396 50 Y CA -0.577 57.358 58.100 -0.276 0.000 1.675 50 Y CB 0.667 39.125 38.460 -0.003 0.000 1.147 50 Y HN -0.267 nan 8.280 nan 0.000 0.206 51 Y N -0.027 120.151 120.300 -0.205 0.000 2.624 51 Y HA 0.635 5.185 4.550 -0.001 0.000 0.334 51 Y C -0.191 175.763 175.900 0.090 0.000 1.155 51 Y CA -1.277 56.713 58.100 -0.182 0.000 1.046 51 Y CB 1.191 39.395 38.460 -0.426 0.000 1.316 51 Y HN 0.511 nan 8.280 nan 0.000 0.457 52 A N 1.752 124.704 122.820 0.220 0.000 2.483 52 A HA 0.478 4.798 4.320 0.000 0.000 0.238 52 A C -1.149 176.511 177.584 0.125 0.000 1.070 52 A CA 0.339 52.418 52.037 0.071 0.000 0.770 52 A CB -0.415 18.494 19.000 -0.150 0.000 1.008 52 A HN 0.867 nan 8.150 nan 0.000 0.497 53 Y N -2.090 118.190 120.300 -0.034 0.000 2.656 53 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 53 Y C -0.507 175.303 175.900 -0.150 0.000 1.179 53 Y CA -0.801 57.236 58.100 -0.105 0.000 1.050 53 Y CB 0.668 39.128 38.460 0.000 0.000 1.308 53 Y HN 1.089 nan 8.280 nan 0.000 0.456 54 A N 0.831 123.593 122.820 -0.097 0.000 2.423 54 A HA 0.912 5.233 4.320 0.000 0.000 0.304 54 A C -1.226 176.255 177.584 -0.170 0.000 1.104 54 A CA -0.822 51.098 52.037 -0.194 0.000 0.757 54 A CB 1.739 20.675 19.000 -0.106 0.000 1.313 54 A HN 0.831 nan 8.150 nan 0.000 0.423 55 T N 1.183 115.541 114.554 -0.327 0.000 2.991 55 T HA 0.567 4.917 4.350 0.000 0.000 0.303 55 T C -1.549 172.852 174.700 -0.499 0.000 1.015 55 T CA 0.029 61.998 62.100 -0.217 0.000 1.007 55 T CB 0.347 69.311 68.868 0.161 0.000 1.034 55 T HN 0.344 nan 8.240 nan 0.000 0.446 56 F N 1.765 121.762 119.950 0.078 0.000 2.402 56 F HA 0.640 5.167 4.527 -0.000 0.000 0.355 56 F C 0.938 176.659 175.800 -0.133 0.000 1.123 56 F CA -0.820 57.122 58.000 -0.096 0.000 1.021 56 F CB 1.566 40.455 39.000 -0.185 0.000 1.160 56 F HN 0.669 nan 8.300 nan 0.000 0.451 57 G N 2.367 111.126 108.800 -0.067 0.000 2.412 57 G HA2 0.626 4.586 3.960 0.000 0.000 0.318 57 G HA3 0.626 4.586 3.960 0.000 0.000 0.318 57 G C -1.485 173.234 174.900 -0.303 0.000 1.146 57 G CA -0.310 44.772 45.100 -0.031 0.000 0.882 57 G HN 0.372 nan 8.290 nan 0.000 0.501 58 F N -0.747 119.280 119.950 0.128 0.000 2.579 58 F HA 0.341 4.868 4.527 -0.000 0.000 0.324 58 F C 1.910 177.785 175.800 0.126 0.000 1.058 58 F CA -0.424 57.638 58.000 0.104 0.000 0.944 58 F CB 2.161 41.207 39.000 0.075 0.000 1.245 58 F HN 0.570 nan 8.300 nan 0.000 0.477 59 T N -2.468 112.261 114.554 0.292 0.000 2.849 59 T HA 0.015 4.365 4.350 0.000 0.000 0.270 59 T C 0.516 175.343 174.700 0.211 0.000 1.066 59 T CA 1.213 63.457 62.100 0.240 0.000 1.130 59 T CB -0.421 68.576 68.868 0.215 0.000 0.864 59 T HN 0.643 nan 8.240 nan 0.000 0.481 60 S N -1.095 114.730 115.700 0.209 0.000 2.636 60 S HA 0.690 5.160 4.470 0.000 0.000 0.266 60 S C 0.625 175.299 174.600 0.124 0.000 1.147 60 S CA -0.473 57.815 58.200 0.148 0.000 0.815 60 S CB 0.986 64.254 63.200 0.112 0.000 1.119 60 S HN 0.366 nan 8.310 nan 0.000 0.470 61 A N 0.172 123.040 122.820 0.080 0.000 2.235 61 A HA 0.656 4.976 4.320 0.000 0.000 0.208 61 A C 1.255 178.841 177.584 0.003 0.000 1.172 61 A CA 0.588 52.649 52.037 0.041 0.000 0.786 61 A CB -1.354 17.669 19.000 0.039 0.000 0.804 61 A HN 1.653 nan 8.150 nan 0.000 0.479 62 A N -0.613 122.216 122.820 0.016 0.000 2.531 62 A HA 0.448 4.768 4.320 0.000 0.000 0.236 62 A C 1.603 179.160 177.584 -0.045 0.000 1.062 62 A CA 0.350 52.386 52.037 -0.002 0.000 0.760 62 A CB 0.006 19.019 19.000 0.022 0.000 0.995 62 A HN 1.249 nan 8.150 nan 0.000 0.501 63 A N 1.609 124.399 122.820 -0.050 0.000 2.084 63 A HA -0.143 4.177 4.320 0.000 0.000 0.221 63 A C 1.365 178.903 177.584 -0.077 0.000 1.161 63 A CA 1.953 53.943 52.037 -0.079 0.000 0.653 63 A CB -0.355 18.614 19.000 -0.052 0.000 0.802 63 A HN 0.915 nan 8.150 nan 0.000 0.457 64 D N -0.848 119.531 120.400 -0.035 0.000 2.402 64 D HA 0.417 5.058 4.640 0.000 0.000 0.216 64 D C 0.547 176.867 176.300 0.033 0.000 1.128 64 D CA 0.392 54.389 54.000 -0.005 0.000 0.833 64 D CB -0.543 40.263 40.800 0.011 0.000 0.971 64 D HN 0.334 nan 8.370 nan 0.000 0.503 65 A N 0.773 123.612 122.820 0.031 0.000 2.429 65 A HA 0.363 4.683 4.320 0.000 0.000 0.242 65 A C 0.431 178.170 177.584 0.259 0.000 1.088 65 A CA -0.054 52.064 52.037 0.135 0.000 0.784 65 A CB 0.518 19.614 19.000 0.160 0.000 1.038 65 A HN 0.061 nan 8.150 nan 0.000 0.501 66 K N 0.338 120.912 120.400 0.289 0.000 2.208 66 K HA 0.444 4.764 4.320 0.000 0.000 0.247 66 K C -0.846 175.784 176.600 0.051 0.000 0.953 66 K CA -0.907 55.507 56.287 0.212 0.000 0.837 66 K CB 1.627 34.172 32.500 0.076 0.000 1.131 66 K HN 0.350 nan 8.250 nan 0.000 0.431 67 V N 3.475 123.260 119.914 -0.216 0.000 2.434 67 V HA -0.089 4.031 4.120 0.000 0.000 0.281 67 V C 0.753 176.642 176.094 -0.341 0.000 1.005 67 V CA 0.558 62.533 62.300 -0.542 0.000 1.089 67 V CB -0.359 31.141 31.823 -0.538 0.000 0.978 67 V HN 0.790 nan 8.190 nan 0.000 0.474 68 D N 1.954 122.280 120.400 -0.124 0.000 2.469 68 D HA 0.155 4.795 4.640 0.000 0.000 0.215 68 D C 0.405 177.069 176.300 0.607 0.000 1.154 68 D CA -0.021 54.096 54.000 0.194 0.000 0.832 68 D CB 0.774 41.706 40.800 0.220 0.000 1.008 68 D HN 0.405 nan 8.370 nan 0.000 0.506 69 S N -0.650 115.315 115.700 0.441 0.000 2.603 69 S HA 0.504 4.974 4.470 0.000 0.000 0.274 69 S C -1.684 173.031 174.600 0.191 0.000 1.168 69 S CA -0.814 57.649 58.200 0.439 0.000 0.963 69 S CB 0.885 64.207 63.200 0.203 0.000 1.078 69 S HN 0.068 nan 8.310 nan 0.000 0.477 70 K N 2.465 123.009 120.400 0.241 0.000 2.426 70 K HA 0.689 5.009 4.320 0.000 0.000 0.254 70 K C -1.245 175.535 176.600 0.299 0.000 0.936 70 K CA -0.695 55.661 56.287 0.115 0.000 0.801 70 K CB 2.065 34.479 32.500 -0.143 0.000 1.139 70 K HN 0.464 nan 8.250 nan 0.000 0.424 71 S N 1.945 117.778 115.700 0.221 0.000 2.549 71 S HA 0.482 4.952 4.470 0.000 0.000 0.280 71 S C -1.599 173.032 174.600 0.052 0.000 1.109 71 S CA -0.872 57.468 58.200 0.234 0.000 0.905 71 S CB 1.939 65.261 63.200 0.203 0.000 1.081 71 S HN 0.635 nan 8.310 nan 0.000 0.477 72 Q N 0.445 120.179 119.800 -0.110 0.000 2.472 72 Q HA 0.642 4.982 4.340 0.000 0.000 0.281 72 Q C -1.909 173.748 176.000 -0.573 0.000 0.997 72 Q CA -0.775 54.687 55.803 -0.568 0.000 0.828 72 Q CB 1.070 29.173 28.738 -1.058 0.000 1.443 72 Q HN 0.492 nan 8.270 nan 0.000 0.390 73 E N 0.826 120.504 120.200 -0.870 0.000 2.256 73 E HA 0.436 4.786 4.350 0.000 0.000 0.268 73 E C -1.080 175.293 176.600 -0.378 0.000 0.877 73 E CA -0.927 55.116 56.400 -0.595 0.000 0.757 73 E CB 1.541 30.935 29.700 -0.511 0.000 1.183 73 E HN 0.735 nan 8.360 nan 0.000 0.418 74 K N 0.865 121.180 120.400 -0.142 0.000 3.391 74 K HA -0.225 4.095 4.320 0.000 0.000 0.307 74 K C 0.721 177.294 176.600 -0.045 0.000 1.304 74 K CA 0.521 56.815 56.287 0.012 0.000 0.904 74 K CB -1.237 31.228 32.500 -0.058 0.000 1.293 74 K HN 0.526 nan 8.250 nan 0.000 0.470 75 L N -0.187 120.929 121.223 -0.178 0.000 2.221 75 L HA 0.162 4.503 4.340 0.000 0.000 0.202 75 L C 0.913 177.695 176.870 -0.145 0.000 1.074 75 L CA 0.342 55.063 54.840 -0.198 0.000 0.795 75 L CB 0.084 41.975 42.059 -0.281 0.000 0.960 75 L HN 0.087 nan 8.230 nan 0.000 0.458 76 L N 0.558 121.660 121.223 -0.201 0.000 2.307 76 L HA 0.540 4.880 4.340 0.000 0.000 0.282 76 L C -0.057 176.580 176.870 -0.389 0.000 1.051 76 L CA -0.488 54.224 54.840 -0.212 0.000 0.804 76 L CB 1.475 43.416 42.059 -0.196 0.000 1.197 76 L HN -0.005 nan 8.230 nan 0.000 0.431 77 A N 5.087 127.647 122.820 -0.432 0.000 2.317 77 A HA 0.784 5.104 4.320 0.000 0.000 0.327 77 A C -2.379 174.893 177.584 -0.520 0.000 1.178 77 A CA -1.520 50.044 52.037 -0.788 0.000 0.817 77 A CB 0.551 19.312 19.000 -0.399 0.000 1.189 77 A HN 0.464 nan 8.150 nan 0.000 0.489 78 P HA 0.081 nan 4.420 nan 0.000 0.268 78 P C 0.745 177.954 177.300 -0.152 0.000 1.204 78 P CA 0.086 63.049 63.100 -0.229 0.000 0.768 78 P CB 1.127 32.762 31.700 -0.109 0.000 0.842 79 S N 1.892 117.549 115.700 -0.073 0.000 2.461 79 S HA 0.187 4.657 4.470 0.000 0.000 0.228 79 S C 0.934 175.521 174.600 -0.021 0.000 1.005 79 S CA 0.453 58.627 58.200 -0.044 0.000 0.942 79 S CB -0.171 63.016 63.200 -0.022 0.000 0.776 79 S HN 0.686 nan 8.310 nan 0.000 0.514 80 A N 1.860 124.676 122.820 -0.005 0.000 3.044 80 A HA 0.514 4.834 4.320 0.000 0.000 0.289 80 A C -3.237 174.367 177.584 0.033 0.000 1.236 80 A CA -1.095 50.949 52.037 0.012 0.000 0.871 80 A CB 0.583 19.593 19.000 0.016 0.000 1.424 80 A HN 0.239 nan 8.150 nan 0.000 0.564 81 P HA 0.218 nan 4.420 nan 0.000 0.276 81 P C 0.581 177.926 177.300 0.075 0.000 1.264 81 P CA 0.502 63.651 63.100 0.081 0.000 0.769 81 P CB 0.924 32.691 31.700 0.110 0.000 0.840 82 T N 0.042 114.641 114.554 0.077 0.000 3.209 82 T HA 0.170 4.520 4.350 0.000 0.000 0.295 82 T C 0.404 175.148 174.700 0.073 0.000 0.977 82 T CA -0.372 61.767 62.100 0.066 0.000 0.922 82 T CB -0.353 68.547 68.868 0.052 0.000 1.152 82 T HN 0.130 nan 8.240 nan 0.000 0.527 83 L N 3.908 125.184 121.223 0.089 0.000 2.461 83 L HA 0.618 4.958 4.340 0.000 0.000 0.272 83 L C 0.135 177.057 176.870 0.088 0.000 1.197 83 L CA 0.908 55.805 54.840 0.095 0.000 0.836 83 L CB 0.801 42.922 42.059 0.105 0.000 1.105 83 L HN 0.545 nan 8.230 nan 0.000 0.477 84 T N 1.336 115.946 114.554 0.092 0.000 2.841 84 T HA 0.314 4.664 4.350 0.000 0.000 0.296 84 T C 0.523 175.283 174.700 0.100 0.000 1.166 84 T CA -0.395 61.752 62.100 0.078 0.000 1.007 84 T CB 0.707 69.614 68.868 0.065 0.000 1.253 84 T HN 0.602 nan 8.240 nan 0.000 0.511 85 L N 1.461 122.728 121.223 0.073 0.000 2.079 85 L HA 0.165 4.505 4.340 0.000 0.000 0.210 85 L C 2.707 179.664 176.870 0.146 0.000 1.081 85 L CA 2.589 57.482 54.840 0.089 0.000 0.752 85 L CB -1.317 40.761 42.059 0.032 0.000 0.896 85 L HN 0.941 nan 8.230 nan 0.000 0.433 86 A N -0.541 122.337 122.820 0.096 0.000 1.877 86 A HA -0.229 4.091 4.320 0.000 0.000 0.216 86 A C 2.329 179.962 177.584 0.081 0.000 1.186 86 A CA 1.970 54.054 52.037 0.078 0.000 0.620 86 A CB -0.490 18.541 19.000 0.052 0.000 0.822 86 A HN 0.509 nan 8.150 nan 0.000 0.443 87 K N -1.559 118.894 120.400 0.090 0.000 2.097 87 K HA -0.108 4.212 4.320 0.000 0.000 0.206 87 K C 1.786 178.436 176.600 0.083 0.000 1.049 87 K CA 1.492 57.824 56.287 0.075 0.000 0.933 87 K CB -0.354 32.193 32.500 0.079 0.000 0.717 87 K HN 0.512 nan 8.250 nan 0.000 0.442 88 F N 2.770 122.720 119.950 -0.001 0.000 2.126 88 F HA -0.219 4.308 4.527 0.000 0.000 0.299 88 F C 1.473 177.259 175.800 -0.025 0.000 1.096 88 F CA 1.661 59.652 58.000 -0.014 0.000 1.255 88 F CB -0.302 38.687 39.000 -0.019 0.000 0.997 88 F HN 0.080 nan 8.300 nan 0.000 0.479 89 N N -0.274 118.477 118.700 0.085 0.000 2.205 89 N HA -0.223 4.517 4.740 0.000 0.000 0.186 89 N C 1.581 177.034 175.510 -0.095 0.000 1.015 89 N CA 1.302 54.347 53.050 -0.008 0.000 0.862 89 N CB -0.246 38.276 38.487 0.058 0.000 0.986 89 N HN 0.527 nan 8.380 nan 0.000 0.429 90 Q N 0.551 120.307 119.800 -0.073 0.000 2.297 90 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 90 Q C 0.132 176.063 176.000 -0.116 0.000 0.962 90 Q CA 0.294 56.054 55.803 -0.071 0.000 0.879 90 Q CB 0.308 29.027 28.738 -0.032 0.000 0.947 90 Q HN 0.134 nan 8.270 nan 0.000 0.462 91 V N 2.584 122.380 119.914 -0.195 0.000 2.540 91 V HA 0.021 4.141 4.120 0.000 0.000 0.297 91 V C 0.453 176.403 176.094 -0.239 0.000 1.024 91 V CA 0.436 62.598 62.300 -0.231 0.000 1.105 91 V CB 0.494 32.105 31.823 -0.354 0.000 0.938 91 V HN 0.298 nan 8.190 nan 0.000 0.482 92 T N 1.772 116.224 114.554 -0.170 0.000 2.861 92 T HA 0.582 4.932 4.350 0.000 0.000 0.287 92 T C -0.570 174.042 174.700 -0.146 0.000 1.003 92 T CA -0.828 61.182 62.100 -0.150 0.000 0.977 92 T CB 1.519 70.327 68.868 -0.100 0.000 0.996 92 T HN 0.270 nan 8.240 nan 0.000 0.448 93 V N 3.176 123.000 119.914 -0.150 0.000 2.625 93 V HA 0.345 4.465 4.120 0.000 0.000 0.305 93 V C 1.821 177.859 176.094 -0.094 0.000 1.055 93 V CA 1.878 64.096 62.300 -0.137 0.000 1.209 93 V CB -0.200 31.551 31.823 -0.120 0.000 0.877 93 V HN 1.560 nan 8.190 nan 0.000 0.489 94 G N 3.799 112.549 108.800 -0.084 0.000 2.218 94 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 94 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 94 G C 0.191 175.081 174.900 -0.017 0.000 0.994 94 G CA 0.023 45.097 45.100 -0.043 0.000 0.637 94 G HN 0.528 nan 8.290 nan 0.000 0.505 95 M N 2.323 121.908 119.600 -0.024 0.000 2.245 95 M HA 0.365 4.846 4.480 0.000 0.000 0.330 95 M C 1.517 177.874 176.300 0.095 0.000 1.098 95 M CA 0.939 56.251 55.300 0.020 0.000 1.172 95 M CB 0.514 33.117 32.600 0.006 0.000 1.467 95 M HN 0.486 nan 8.290 nan 0.000 0.454 96 T N -1.173 113.446 114.554 0.107 0.000 2.849 96 T HA 0.237 4.587 4.350 0.000 0.000 0.284 96 T C 1.023 175.848 174.700 0.209 0.000 1.004 96 T CA -0.760 61.426 62.100 0.143 0.000 1.021 96 T CB 1.191 70.098 68.868 0.065 0.000 1.013 96 T HN 0.815 nan 8.240 nan 0.000 0.527 97 R N 0.754 121.323 120.500 0.116 0.000 2.103 97 R HA -0.174 4.167 4.340 0.000 0.000 0.242 97 R C 2.408 178.702 176.300 -0.011 0.000 1.142 97 R CA 1.804 57.835 56.100 -0.115 0.000 0.960 97 R CB -1.126 28.908 30.300 -0.442 0.000 0.858 97 R HN 0.846 nan 8.270 nan 0.000 0.439 98 A N 0.694 123.512 122.820 -0.003 0.000 1.908 98 A HA -0.224 4.096 4.320 0.000 0.000 0.218 98 A C 2.087 179.690 177.584 0.032 0.000 1.181 98 A CA 1.637 53.679 52.037 0.009 0.000 0.627 98 A CB -0.467 18.536 19.000 0.005 0.000 0.818 98 A HN 0.549 nan 8.150 nan 0.000 0.445 99 Q N -0.686 119.143 119.800 0.048 0.000 2.123 99 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 99 Q C 2.154 178.189 176.000 0.059 0.000 0.966 99 Q CA 1.364 57.195 55.803 0.045 0.000 0.845 99 Q CB -0.260 28.502 28.738 0.040 0.000 0.907 99 Q HN 0.497 nan 8.270 nan 0.000 0.439 100 V N 1.250 121.227 119.914 0.106 0.000 2.261 100 V HA -0.287 3.833 4.120 0.000 0.000 0.246 100 V C 2.200 178.354 176.094 0.100 0.000 1.047 100 V CA 1.696 64.071 62.300 0.126 0.000 1.015 100 V CB -0.612 31.382 31.823 0.284 0.000 0.642 100 V HN 0.366 nan 8.190 nan 0.000 0.446 101 L N 0.193 121.472 121.223 0.093 0.000 2.079 101 L HA -0.205 4.135 4.340 0.000 0.000 0.210 101 L C 2.681 179.581 176.870 0.051 0.000 1.081 101 L CA 1.574 56.454 54.840 0.066 0.000 0.752 101 L CB -0.825 41.259 42.059 0.041 0.000 0.896 101 L HN 0.390 nan 8.230 nan 0.000 0.433 102 A N -0.452 122.393 122.820 0.041 0.000 1.969 102 A HA -0.157 4.163 4.320 0.000 0.000 0.218 102 A C 2.348 179.951 177.584 0.032 0.000 1.169 102 A CA 2.146 54.202 52.037 0.032 0.000 0.635 102 A CB -0.676 18.339 19.000 0.025 0.000 0.810 102 A HN 0.417 nan 8.150 nan 0.000 0.445 103 T N -0.406 114.168 114.554 0.034 0.000 2.809 103 T HA -0.038 4.312 4.350 0.000 0.000 0.260 103 T C 1.821 176.546 174.700 0.042 0.000 1.039 103 T CA 1.686 63.803 62.100 0.028 0.000 1.141 103 T CB -0.496 68.379 68.868 0.012 0.000 0.869 103 T HN 0.631 nan 8.240 nan 0.000 0.437 104 V N -1.228 118.720 119.914 0.056 0.000 3.506 104 V HA 0.615 4.735 4.120 0.000 0.000 0.263 104 V C 0.874 177.011 176.094 0.072 0.000 1.203 104 V CA 0.239 62.584 62.300 0.075 0.000 1.133 104 V CB -0.952 30.929 31.823 0.097 0.000 0.802 104 V HN 0.633 nan 8.190 nan 0.000 0.459 105 G N 0.316 109.152 108.800 0.060 0.000 3.233 105 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 105 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 105 G C -0.381 174.551 174.900 0.054 0.000 1.153 105 G CA 0.029 45.161 45.100 0.055 0.000 0.853 105 G HN 0.227 nan 8.290 nan 0.000 0.582 106 Q N 0.516 120.342 119.800 0.043 0.000 2.291 106 Q HA 0.126 4.466 4.340 0.000 0.000 0.206 106 Q C 2.299 178.322 176.000 0.040 0.000 0.976 106 Q CA 2.483 58.309 55.803 0.038 0.000 0.875 106 Q CB 0.076 28.831 28.738 0.029 0.000 0.927 106 Q HN 1.185 nan 8.270 nan 0.000 0.450 107 G N -1.976 106.849 108.800 0.041 0.000 3.774 107 G HA2 0.131 4.091 3.960 0.000 0.000 0.287 107 G HA3 0.131 4.091 3.960 0.000 0.000 0.287 107 G C 0.489 175.419 174.900 0.051 0.000 1.030 107 G CA -0.147 44.975 45.100 0.037 0.000 0.824 107 G HN 0.132 nan 8.290 nan 0.000 0.518 108 S N -0.338 115.407 115.700 0.075 0.000 2.501 108 S HA 0.099 4.569 4.470 0.000 0.000 0.220 108 S C 0.822 175.516 174.600 0.155 0.000 0.997 108 S CA -0.045 58.223 58.200 0.113 0.000 0.919 108 S CB 0.161 63.424 63.200 0.106 0.000 0.778 108 S HN 0.441 nan 8.310 nan 0.000 0.523 109 c N 2.216 120.889 118.600 0.121 0.000 2.529 109 c HA 0.811 5.381 4.570 0.000 0.000 0.329 109 c C 0.643 174.807 174.090 0.123 0.000 1.194 109 c CA -1.020 55.390 56.329 0.136 0.000 1.779 109 c CB 1.289 43.876 42.510 0.128 0.000 2.322 109 c HN 0.497 nan 8.230 nan 0.000 0.500 110 T N -1.509 113.137 114.554 0.153 0.000 2.916 110 T HA 0.546 4.896 4.350 0.000 0.000 0.292 110 T C -0.571 174.225 174.700 0.160 0.000 1.064 110 T CA -0.391 61.774 62.100 0.109 0.000 1.011 110 T CB 1.219 70.115 68.868 0.045 0.000 1.152 110 T HN 0.533 nan 8.240 nan 0.000 0.510 111 T N 2.595 117.248 114.554 0.164 0.000 2.723 111 T HA 0.120 4.470 4.350 0.000 0.000 0.297 111 T C 0.096 174.956 174.700 0.267 0.000 0.925 111 T CA -0.518 61.726 62.100 0.241 0.000 1.030 111 T CB 0.249 69.288 68.868 0.284 0.000 0.905 111 T HN 0.665 nan 8.240 nan 0.000 0.502 112 W N 3.948 125.313 121.300 0.108 0.000 2.488 112 W HA 0.279 4.939 4.660 0.000 0.000 0.304 112 W C 0.690 177.267 176.519 0.096 0.000 1.175 112 W CA 0.317 57.697 57.345 0.059 0.000 1.365 112 W CB -0.234 29.273 29.460 0.078 0.000 1.131 112 W HN 0.508 nan 8.180 nan 0.000 0.520 113 S N 0.043 115.963 115.700 0.367 0.000 2.540 113 S HA 0.442 4.912 4.470 0.000 0.000 0.275 113 S C -1.545 173.201 174.600 0.244 0.000 1.123 113 S CA -0.557 57.783 58.200 0.234 0.000 0.907 113 S CB 1.579 64.796 63.200 0.029 0.000 1.081 113 S HN 0.123 nan 8.310 nan 0.000 0.476 114 E N 3.125 123.498 120.200 0.288 0.000 2.287 114 E HA 0.382 4.732 4.350 0.000 0.000 0.274 114 E C -2.147 174.622 176.600 0.281 0.000 0.896 114 E CA -0.559 55.982 56.400 0.234 0.000 0.788 114 E CB 1.418 31.331 29.700 0.356 0.000 1.244 114 E HN 0.718 nan 8.360 nan 0.000 0.408 115 Y N 4.202 124.408 120.300 -0.156 0.000 2.421 115 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 115 Y C -1.863 173.806 175.900 -0.385 0.000 0.996 115 Y CA -0.862 57.170 58.100 -0.113 0.000 1.046 115 Y CB 1.271 39.729 38.460 -0.002 0.000 1.226 115 Y HN 0.488 nan 8.280 nan 0.000 0.445 116 Y N 8.063 128.168 120.300 -0.325 0.000 2.593 116 Y HA 0.296 4.846 4.550 0.000 0.000 0.331 116 Y C -1.813 173.704 175.900 -0.639 0.000 0.986 116 Y CA -2.336 55.515 58.100 -0.415 0.000 1.262 116 Y CB 0.875 39.273 38.460 -0.104 0.000 1.098 116 Y HN 0.537 nan 8.280 nan 0.000 0.506 117 P HA -0.132 nan 4.420 nan 0.000 0.222 117 P C 0.757 178.006 177.300 -0.085 0.000 1.147 117 P CA 1.171 63.961 63.100 -0.517 0.000 0.790 117 P CB 0.482 31.980 31.700 -0.336 0.000 0.780 118 A N -1.713 121.081 122.820 -0.043 0.000 2.574 118 A HA 0.173 4.493 4.320 0.000 0.000 0.283 118 A C 0.127 177.724 177.584 0.021 0.000 1.270 118 A CA -0.718 51.324 52.037 0.008 0.000 0.945 118 A CB -1.148 17.841 19.000 -0.018 0.000 1.127 118 A HN 0.033 nan 8.150 nan 0.000 0.522 119 Y N 2.037 122.332 120.300 -0.008 0.000 2.987 119 Y HA 0.057 4.607 4.550 0.000 0.000 0.339 119 Y C -0.820 175.066 175.900 -0.023 0.000 1.272 119 Y CA -0.151 57.932 58.100 -0.027 0.000 1.562 119 Y CB 0.758 39.244 38.460 0.044 0.000 1.253 119 Y HN 0.306 nan 8.280 nan 0.000 0.604 120 P HA -0.007 nan 4.420 nan 0.000 0.249 120 P C 0.063 176.965 177.300 -0.663 0.000 1.229 120 P CA 0.257 62.561 63.100 -1.326 0.000 0.788 120 P CB 0.191 31.267 31.700 -1.039 0.000 1.072 121 S N 0.705 116.198 115.700 -0.346 0.000 2.584 121 S HA 0.159 4.629 4.470 0.000 0.000 0.270 121 S C 1.401 175.907 174.600 -0.158 0.000 1.346 121 S CA 0.288 58.359 58.200 -0.214 0.000 1.018 121 S CB 0.381 63.511 63.200 -0.118 0.000 0.899 121 S HN 0.285 nan 8.310 nan 0.000 0.542 122 T N 1.079 115.584 114.554 -0.082 0.000 3.086 122 T HA 0.423 4.773 4.350 0.000 0.000 0.250 122 T C 0.603 175.345 174.700 0.070 0.000 1.074 122 T CA 0.204 62.361 62.100 0.095 0.000 0.988 122 T CB -0.321 68.600 68.868 0.087 0.000 0.988 122 T HN 0.808 nan 8.240 nan 0.000 0.530 123 A N 0.957 123.780 122.820 0.006 0.000 2.567 123 A HA 0.482 4.802 4.320 0.000 0.000 0.240 123 A C 1.760 179.332 177.584 -0.019 0.000 1.053 123 A CA 0.340 52.372 52.037 -0.008 0.000 0.755 123 A CB -1.209 17.779 19.000 -0.019 0.000 0.978 123 A HN 1.521 nan 8.150 nan 0.000 0.507 124 G N 1.132 109.918 108.800 -0.023 0.000 2.166 124 G HA2 -0.126 3.834 3.960 0.000 0.000 0.260 124 G HA3 -0.126 3.834 3.960 0.000 0.000 0.260 124 G C 0.574 175.422 174.900 -0.087 0.000 0.986 124 G CA 0.392 45.468 45.100 -0.041 0.000 0.683 124 G HN 2.154 nan 8.290 nan 0.000 0.527 125 V N 2.193 122.048 119.914 -0.098 0.000 2.584 125 V HA 0.450 4.570 4.120 0.000 0.000 0.303 125 V C 1.027 177.026 176.094 -0.159 0.000 1.035 125 V CA 1.330 63.484 62.300 -0.243 0.000 1.172 125 V CB 0.484 32.156 31.823 -0.252 0.000 0.896 125 V HN 1.112 nan 8.190 nan 0.000 0.486 126 T N 5.904 120.366 114.554 -0.154 0.000 2.794 126 T HA 0.643 4.994 4.350 0.000 0.000 0.280 126 T C -0.786 173.917 174.700 0.005 0.000 0.987 126 T CA -0.761 61.336 62.100 -0.006 0.000 0.993 126 T CB 1.479 70.398 68.868 0.085 0.000 0.939 126 T HN 0.766 nan 8.240 nan 0.000 0.449 127 L N 2.718 123.993 121.223 0.086 0.000 2.376 127 L HA 0.744 5.084 4.340 0.000 0.000 0.275 127 L C -0.363 176.667 176.870 0.267 0.000 0.987 127 L CA -0.250 54.667 54.840 0.127 0.000 0.828 127 L CB 2.163 44.238 42.059 0.028 0.000 1.249 127 L HN 0.891 nan 8.230 nan 0.000 0.409 128 S N 5.917 121.772 115.700 0.259 0.000 2.478 128 S HA 0.794 5.264 4.470 0.000 0.000 0.312 128 S C -1.006 173.858 174.600 0.439 0.000 1.094 128 S CA -0.623 57.785 58.200 0.348 0.000 1.081 128 S CB 0.646 64.005 63.200 0.265 0.000 1.007 128 S HN 0.630 nan 8.310 nan 0.000 0.475 129 L N 3.275 124.798 121.223 0.500 0.000 2.342 129 L HA 0.595 4.935 4.340 0.000 0.000 0.271 129 L C -0.134 177.004 176.870 0.447 0.000 1.008 129 L CA -0.786 54.308 54.840 0.424 0.000 0.818 129 L CB 2.350 44.620 42.059 0.351 0.000 1.296 129 L HN 0.556 nan 8.230 nan 0.000 0.427 130 S N 0.721 116.590 115.700 0.282 0.000 2.449 130 S HA 0.553 5.023 4.470 0.000 0.000 0.310 130 S C -0.749 173.712 174.600 -0.232 0.000 1.096 130 S CA -0.544 57.662 58.200 0.009 0.000 1.095 130 S CB 1.071 64.229 63.200 -0.070 0.000 1.007 130 S HN 0.544 nan 8.310 nan 0.000 0.474 131 c N 3.337 121.647 118.600 -0.483 0.000 2.561 131 c HA 0.805 5.375 4.570 0.000 0.000 0.319 131 c C -0.781 172.882 174.090 -0.711 0.000 1.198 131 c CA -0.929 55.195 56.329 -0.343 0.000 1.665 131 c CB 0.114 42.612 42.510 -0.019 0.000 2.258 131 c HN 0.821 nan 8.230 nan 0.000 0.493 132 F N 0.932 120.882 119.950 0.000 0.000 2.588 132 F HA 0.484 5.011 4.527 0.000 0.000 0.314 132 F C 0.154 175.968 175.800 0.023 0.000 1.069 132 F CA -0.785 57.208 58.000 -0.011 0.000 0.931 132 F CB 1.089 40.069 39.000 -0.034 0.000 1.260 132 F HN 0.608 nan 8.300 nan 0.000 0.465 133 D N 0.082 120.606 120.400 0.207 0.000 2.423 133 D HA 0.194 4.834 4.640 0.000 0.000 0.255 133 D C 1.310 177.695 176.300 0.142 0.000 1.174 133 D CA -0.569 53.516 54.000 0.141 0.000 1.008 133 D CB 0.453 41.314 40.800 0.102 0.000 1.101 133 D HN 0.429 nan 8.370 nan 0.000 0.516 134 V N 0.060 120.033 119.914 0.099 0.000 2.255 134 V HA -0.326 3.794 4.120 0.000 0.000 0.258 134 V C 0.574 176.716 176.094 0.080 0.000 1.069 134 V CA 2.803 65.150 62.300 0.078 0.000 1.082 134 V CB -0.448 31.411 31.823 0.059 0.000 0.707 134 V HN 0.691 nan 8.190 nan 0.000 0.466 135 D N -1.052 119.398 120.400 0.084 0.000 2.593 135 D HA 0.288 4.928 4.640 0.000 0.000 0.241 135 D C 1.385 177.745 176.300 0.100 0.000 1.257 135 D CA 0.779 54.824 54.000 0.076 0.000 0.828 135 D CB 0.536 41.370 40.800 0.055 0.000 1.049 135 D HN 0.611 nan 8.370 nan 0.000 0.490 136 G N 0.235 109.126 108.800 0.151 0.000 2.403 136 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 136 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 136 G C 0.662 175.691 174.900 0.215 0.000 1.154 136 G CA 0.205 45.439 45.100 0.223 0.000 0.784 136 G HN 0.263 nan 8.290 nan 0.000 0.538 137 Y N 1.500 121.714 120.300 -0.143 0.000 2.497 137 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 137 Y C 0.029 175.836 175.900 -0.155 0.000 1.199 137 Y CA -0.403 57.356 58.100 -0.568 0.000 1.425 137 Y CB 0.969 38.841 38.460 -0.979 0.000 1.291 137 Y HN 0.019 nan 8.280 nan 0.000 0.562 138 S N 3.669 118.817 115.700 -0.919 0.000 2.668 138 S HA 0.247 4.717 4.470 0.000 0.000 0.277 138 S C 0.002 174.045 174.600 -0.929 0.000 1.170 138 S CA -0.240 57.547 58.200 -0.689 0.000 0.994 138 S CB 1.347 64.389 63.200 -0.263 0.000 1.051 138 S HN 0.787 nan 8.310 nan 0.000 0.484 139 S N 2.505 117.777 115.700 -0.714 0.000 2.528 139 S HA 0.066 4.536 4.470 0.000 0.000 0.219 139 S C 1.412 175.926 174.600 -0.143 0.000 0.985 139 S CA 1.280 59.299 58.200 -0.303 0.000 0.914 139 S CB -0.099 63.136 63.200 0.057 0.000 0.776 139 S HN 0.936 nan 8.310 nan 0.000 0.526 140 T N -3.057 111.328 114.554 -0.283 0.000 3.058 140 T HA 0.549 4.899 4.350 0.000 0.000 0.278 140 T C 0.755 175.247 174.700 -0.347 0.000 0.974 140 T CA 0.247 62.146 62.100 -0.336 0.000 0.893 140 T CB 0.836 69.475 68.868 -0.380 0.000 1.138 140 T HN 0.278 nan 8.240 nan 0.000 0.529 141 G N 0.637 109.206 108.800 -0.384 0.000 3.253 141 G HA2 0.639 4.600 3.960 0.000 0.000 0.175 141 G HA3 0.639 4.600 3.960 0.000 0.000 0.175 141 G C -1.663 172.839 174.900 -0.665 0.000 1.098 141 G CA -0.980 43.867 45.100 -0.422 0.000 0.790 141 G HN 0.216 nan 8.290 nan 0.000 0.648 142 F N 0.241 120.064 119.950 -0.212 0.000 2.469 142 F HA 0.555 5.081 4.527 -0.000 0.000 0.332 142 F C -0.402 175.330 175.800 -0.112 0.000 1.103 142 F CA -0.789 57.066 58.000 -0.241 0.000 0.979 142 F CB 1.629 40.534 39.000 -0.160 0.000 1.137 142 F HN 0.181 nan 8.300 nan 0.000 0.463 143 Y N 1.660 121.995 120.300 0.058 0.000 2.652 143 Y HA 0.138 4.688 4.550 0.001 0.000 0.344 143 Y C 0.894 176.857 175.900 0.106 0.000 1.254 143 Y CA -0.369 57.777 58.100 0.076 0.000 1.480 143 Y CB 0.309 38.847 38.460 0.129 0.000 1.345 143 Y HN 0.427 nan 8.280 nan 0.000 0.617 144 R N 0.793 121.468 120.500 0.292 0.000 2.834 144 R HA 0.460 4.800 4.340 0.000 0.000 0.362 144 R C -0.546 175.862 176.300 0.180 0.000 1.147 144 R CA -0.113 56.102 56.100 0.192 0.000 1.125 144 R CB 0.475 30.853 30.300 0.130 0.000 1.361 144 R HN 0.882 nan 8.270 nan 0.000 0.598 145 G N 0.739 109.664 108.800 0.209 0.000 2.648 145 G HA2 -0.010 3.950 3.960 0.000 0.000 0.317 145 G HA3 -0.010 3.950 3.960 0.000 0.000 0.317 145 G C -0.739 174.243 174.900 0.136 0.000 1.216 145 G CA -0.391 44.800 45.100 0.151 0.000 1.210 145 G HN 0.250 nan 8.290 nan 0.000 0.583 146 S N -0.032 115.716 115.700 0.080 0.000 2.596 146 S HA 1.058 5.528 4.470 0.000 0.000 0.270 146 S C -0.240 174.373 174.600 0.022 0.000 1.155 146 S CA -0.054 58.062 58.200 -0.140 0.000 0.827 146 S CB 2.197 65.193 63.200 -0.339 0.000 1.130 146 S HN 2.425 nan 8.310 nan 0.000 0.467 147 A N 0.605 123.396 122.820 -0.047 0.000 2.556 147 A HA 0.770 5.090 4.320 0.000 0.000 0.294 147 A C -1.430 176.363 177.584 0.347 0.000 1.091 147 A CA -0.653 51.491 52.037 0.178 0.000 0.704 147 A CB 1.285 20.373 19.000 0.147 0.000 1.300 147 A HN 1.057 nan 8.150 nan 0.000 0.406 148 H N 1.667 120.981 119.070 0.407 0.000 2.587 148 H HA 0.580 5.136 4.556 0.000 0.000 0.325 148 H C -1.772 173.715 175.328 0.264 0.000 1.012 148 H CA -0.794 55.509 56.048 0.425 0.000 1.213 148 H CB 0.773 30.897 29.762 0.603 0.000 1.431 148 H HN 0.379 nan 8.280 nan 0.000 0.492 149 L N 4.583 125.939 121.223 0.222 0.000 2.298 149 L HA 0.466 4.806 4.340 0.000 0.000 0.284 149 L C -0.334 176.466 176.870 -0.117 0.000 1.013 149 L CA -0.455 54.369 54.840 -0.026 0.000 0.824 149 L CB 1.084 43.219 42.059 0.128 0.000 1.221 149 L HN 0.702 nan 8.230 nan 0.000 0.418 150 A N 4.116 126.708 122.820 -0.380 0.000 2.318 150 A HA 0.867 5.187 4.320 0.000 0.000 0.324 150 A C -1.099 176.294 177.584 -0.318 0.000 1.170 150 A CA -0.283 51.613 52.037 -0.236 0.000 0.810 150 A CB 0.469 19.296 19.000 -0.289 0.000 1.198 150 A HN 0.423 nan 8.150 nan 0.000 0.484 151 F N 0.308 120.238 119.950 -0.034 0.000 2.579 151 F HA 0.724 5.251 4.527 -0.000 0.000 0.324 151 F C 0.522 176.305 175.800 -0.029 0.000 1.058 151 F CA -0.331 57.652 58.000 -0.028 0.000 0.944 151 F CB 2.860 41.852 39.000 -0.013 0.000 1.245 151 F HN 0.410 nan 8.300 nan 0.000 0.477 152 T N 1.143 115.798 114.554 0.168 0.000 2.928 152 T HA 0.256 4.606 4.350 0.000 0.000 0.296 152 T C -1.049 173.695 174.700 0.072 0.000 1.000 152 T CA -0.778 61.370 62.100 0.080 0.000 0.989 152 T CB 1.190 70.080 68.868 0.037 0.000 1.005 152 T HN 0.636 nan 8.240 nan 0.000 0.442 153 D N 2.182 122.604 120.400 0.037 0.000 2.751 153 D HA -0.203 4.437 4.640 0.000 0.000 0.233 153 D C 1.238 177.565 176.300 0.045 0.000 1.149 153 D CA 1.948 55.963 54.000 0.026 0.000 0.682 153 D CB -1.144 39.668 40.800 0.019 0.000 1.068 153 D HN 1.319 nan 8.370 nan 0.000 0.429 154 G N -1.888 106.950 108.800 0.064 0.000 2.148 154 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 154 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 154 G C 0.280 175.300 174.900 0.200 0.000 0.981 154 G CA 0.363 45.487 45.100 0.041 0.000 0.670 154 G HN 0.590 nan 8.290 nan 0.000 0.528 155 V N 0.961 121.036 119.914 0.269 0.000 2.448 155 V HA 0.624 4.744 4.120 0.000 0.000 0.295 155 V C 0.580 176.776 176.094 0.171 0.000 1.025 155 V CA -1.009 61.428 62.300 0.228 0.000 0.859 155 V CB 1.762 33.637 31.823 0.086 0.000 0.988 155 V HN 0.407 nan 8.190 nan 0.000 0.431 156 L N 4.924 126.135 121.223 -0.020 0.000 2.534 156 L HA 0.154 4.494 4.340 0.000 0.000 0.271 156 L C 1.166 177.866 176.870 -0.284 0.000 1.178 156 L CA 1.090 55.636 54.840 -0.489 0.000 0.907 156 L CB 0.543 42.298 42.059 -0.508 0.000 1.164 156 L HN 0.692 nan 8.230 nan 0.000 0.482 157 Q N 4.002 123.619 119.800 -0.305 0.000 2.353 157 Q HA 0.423 4.763 4.340 0.000 0.000 0.240 157 Q C 0.446 176.328 176.000 -0.197 0.000 0.868 157 Q CA 0.651 56.344 55.803 -0.184 0.000 0.944 157 Q CB 1.270 29.934 28.738 -0.123 0.000 1.104 157 Q HN 0.805 nan 8.270 nan 0.000 0.531 158 G N 1.094 109.731 108.800 -0.272 0.000 2.632 158 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 158 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 158 G C -1.681 173.060 174.900 -0.266 0.000 1.465 158 G CA -0.760 44.203 45.100 -0.229 0.000 0.824 158 G HN 0.015 nan 8.290 nan 0.000 0.509 159 K N -0.336 119.956 120.400 -0.181 0.000 2.527 159 K HA 0.867 5.187 4.320 0.000 0.000 0.260 159 K C -1.053 175.590 176.600 0.073 0.000 0.937 159 K CA -1.176 55.053 56.287 -0.097 0.000 0.826 159 K CB 3.049 35.389 32.500 -0.266 0.000 1.359 159 K HN 0.664 nan 8.250 nan 0.000 0.434 160 R N 1.213 121.840 120.500 0.212 0.000 2.629 160 R HA 0.160 4.500 4.340 0.000 0.000 0.266 160 R C -1.911 174.182 176.300 -0.344 0.000 1.051 160 R CA -0.449 55.616 56.100 -0.058 0.000 0.895 160 R CB 2.221 32.372 30.300 -0.249 0.000 1.246 160 R HN 0.945 nan 8.270 nan 0.000 0.459 161 Q N 2.221 121.512 119.800 -0.849 0.000 2.456 161 Q HA 0.553 4.893 4.340 0.000 0.000 0.283 161 Q C -1.720 173.834 176.000 -0.743 0.000 1.084 161 Q CA -0.679 54.627 55.803 -0.828 0.000 0.801 161 Q CB 1.833 29.744 28.738 -1.379 0.000 1.434 161 Q HN 0.474 nan 8.270 nan 0.000 0.419 162 W N 1.700 122.911 121.300 -0.149 0.000 2.781 162 W HA 0.333 4.993 4.660 0.001 0.000 0.333 162 W C -0.554 175.937 176.519 -0.047 0.000 1.047 162 W CA -0.576 56.735 57.345 -0.057 0.000 1.236 162 W CB 1.857 31.336 29.460 0.031 0.000 1.394 162 W HN 0.996 nan 8.180 nan 0.000 0.466 163 D N 1.172 121.661 120.400 0.148 0.000 3.076 163 D HA -0.207 4.433 4.640 0.000 0.000 0.218 163 D C -0.311 176.021 176.300 0.053 0.000 1.156 163 D CA 0.951 55.013 54.000 0.102 0.000 0.921 163 D CB -1.005 39.883 40.800 0.148 0.000 1.113 163 D HN 0.258 nan 8.370 nan 0.000 0.418 164 L N -0.050 121.166 121.223 -0.011 0.000 2.426 164 L HA 0.363 4.703 4.340 0.000 0.000 0.271 164 L C 1.331 178.197 176.870 -0.005 0.000 1.169 164 L CA -0.294 54.533 54.840 -0.022 0.000 0.836 164 L CB 0.921 42.922 42.059 -0.096 0.000 1.112 164 L HN 0.067 nan 8.230 nan 0.000 0.465 165 V N 0.000 119.925 119.914 0.019 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.313 62.300 0.022 0.000 1.235 165 V CB 0.000 31.840 31.823 0.028 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556