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 3lzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGEVPIGDPK ELNGMEIAAV YLQPIEMEPR GIDLAASLAD IHLEADIHAL DATA SEQUENCE KNNPNGFPEG FWMPYLTIAY ELKNTDTGAI KRGTLMPMVA DDGPHYGANI DATA SEQUENCE AMEKDKKGGF GVGNYELTFY ISNPEKQGFG RHVDEETGVG KWFEPFKVDY DATA SEQUENCE KFKYTGTPK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.879 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 G N -0.491 108.279 108.800 -0.049 0.000 2.465 2 G HA2 0.330 4.290 3.960 -0.002 0.000 0.681 2 G HA3 0.330 4.290 3.960 -0.002 0.000 0.681 2 G C -1.068 173.766 174.900 -0.109 0.000 1.340 2 G CA -0.134 44.922 45.100 -0.072 0.000 0.884 2 G HN 0.612 nan 8.290 nan 0.000 0.650 3 E N -0.585 119.538 120.200 -0.129 0.000 2.283 3 E HA 0.459 4.808 4.350 -0.002 0.000 0.278 3 E C -0.172 176.273 176.600 -0.258 0.000 1.027 3 E CA -0.622 55.667 56.400 -0.185 0.000 0.843 3 E CB 2.258 31.870 29.700 -0.147 0.000 1.062 3 E HN 0.344 nan 8.360 nan 0.000 0.401 4 V N 5.706 125.347 119.914 -0.455 0.000 2.334 4 V HA 0.240 4.359 4.120 -0.002 0.000 0.281 4 V C -2.062 173.783 176.094 -0.415 0.000 1.016 4 V CA -1.947 60.044 62.300 -0.517 0.000 0.832 4 V CB 1.116 32.359 31.823 -0.968 0.000 0.999 4 V HN 0.578 nan 8.190 nan 0.000 0.439 5 P HA 0.333 nan 4.420 nan 0.000 0.275 5 P C -0.624 176.583 177.300 -0.155 0.000 1.227 5 P CA -0.122 62.877 63.100 -0.170 0.000 0.781 5 P CB 1.241 32.885 31.700 -0.093 0.000 0.906 6 I N 2.416 122.845 120.570 -0.236 0.000 2.330 6 I HA 0.385 4.554 4.170 -0.002 0.000 0.286 6 I C 1.235 177.276 176.117 -0.127 0.000 1.025 6 I CA 0.225 61.347 61.300 -0.297 0.000 1.197 6 I CB 0.341 37.925 38.000 -0.694 0.000 1.358 6 I HN 0.664 nan 8.210 nan 0.000 0.467 7 G N 6.032 114.882 108.800 0.083 0.000 2.569 7 G HA2 -0.205 3.755 3.960 -0.002 0.000 0.259 7 G HA3 -0.205 3.755 3.960 -0.002 0.000 0.259 7 G C -0.673 174.328 174.900 0.167 0.000 1.263 7 G CA -0.573 44.644 45.100 0.194 0.000 0.928 7 G HN 0.534 nan 8.290 nan 0.000 0.572 8 D N 1.722 122.256 120.400 0.223 0.000 2.185 8 D HA 0.580 5.219 4.640 -0.002 0.000 0.247 8 D C -2.192 174.257 176.300 0.249 0.000 1.027 8 D CA -0.872 53.228 54.000 0.167 0.000 0.861 8 D CB 1.489 42.352 40.800 0.105 0.000 1.202 8 D HN 0.186 nan 8.370 nan 0.000 0.453 9 P HA 0.204 nan 4.420 nan 0.000 0.272 9 P C -0.734 176.656 177.300 0.149 0.000 1.223 9 P CA -0.329 62.909 63.100 0.230 0.000 0.784 9 P CB 0.771 32.567 31.700 0.160 0.000 0.923 10 K N 0.996 121.481 120.400 0.141 0.000 2.259 10 K HA 0.405 4.725 4.320 -0.002 0.000 0.252 10 K C -0.416 176.217 176.600 0.055 0.000 0.936 10 K CA -0.480 55.837 56.287 0.051 0.000 0.810 10 K CB 1.635 34.123 32.500 -0.019 0.000 1.143 10 K HN 0.329 nan 8.250 nan 0.000 0.427 11 E N 3.543 123.753 120.200 0.016 0.000 2.114 11 E HA 0.443 4.792 4.350 -0.002 0.000 0.266 11 E C -0.894 175.674 176.600 -0.053 0.000 0.896 11 E CA -0.623 55.778 56.400 0.002 0.000 0.750 11 E CB 0.895 30.603 29.700 0.013 0.000 1.121 11 E HN 0.445 nan 8.360 nan 0.000 0.413 12 L N 0.190 121.352 121.223 -0.100 0.000 2.582 12 L HA 0.585 4.924 4.340 -0.002 0.000 0.257 12 L C -0.598 176.102 176.870 -0.284 0.000 0.974 12 L CA -1.230 53.485 54.840 -0.207 0.000 0.851 12 L CB 1.654 43.524 42.059 -0.316 0.000 1.424 12 L HN 0.247 nan 8.230 nan 0.000 0.412 13 N N 1.291 119.831 118.700 -0.267 0.000 2.735 13 N HA -0.195 4.544 4.740 -0.002 0.000 0.248 13 N C 0.940 176.420 175.510 -0.050 0.000 1.083 13 N CA 1.728 54.645 53.050 -0.222 0.000 0.703 13 N CB -1.166 36.961 38.487 -0.600 0.000 1.005 13 N HN 1.482 nan 8.380 nan 0.000 0.550 14 G N -1.770 107.016 108.800 -0.024 0.000 2.159 14 G HA2 -0.326 3.634 3.960 -0.002 0.000 0.256 14 G HA3 -0.326 3.634 3.960 -0.002 0.000 0.256 14 G C -0.011 174.919 174.900 0.050 0.000 0.977 14 G CA 0.789 45.911 45.100 0.036 0.000 0.652 14 G HN 0.451 nan 8.290 nan 0.000 0.531 15 M N -0.389 119.218 119.600 0.012 0.000 2.501 15 M HA 0.497 4.976 4.480 -0.002 0.000 0.293 15 M C -0.439 175.894 176.300 0.056 0.000 1.192 15 M CA -0.712 54.613 55.300 0.043 0.000 0.886 15 M CB 2.530 35.138 32.600 0.013 0.000 1.710 15 M HN 0.173 nan 8.290 nan 0.000 0.457 16 E N 2.585 122.852 120.200 0.111 0.000 2.174 16 E HA 0.557 4.906 4.350 -0.002 0.000 0.282 16 E C -1.609 175.093 176.600 0.171 0.000 0.992 16 E CA -0.383 56.099 56.400 0.136 0.000 0.803 16 E CB 1.031 30.826 29.700 0.158 0.000 1.090 16 E HN 0.561 nan 8.360 nan 0.000 0.396 17 I N 3.938 124.622 120.570 0.191 0.000 2.411 17 I HA 0.479 4.648 4.170 -0.002 0.000 0.284 17 I C -0.357 175.966 176.117 0.343 0.000 1.012 17 I CA -0.603 60.853 61.300 0.260 0.000 1.119 17 I CB 1.635 39.812 38.000 0.294 0.000 1.261 17 I HN 0.479 nan 8.210 nan 0.000 0.448 18 A N 4.894 127.886 122.820 0.286 0.000 2.354 18 A HA 0.983 5.302 4.320 -0.002 0.000 0.321 18 A C -0.778 176.862 177.584 0.093 0.000 1.125 18 A CA -0.611 51.540 52.037 0.189 0.000 0.799 18 A CB 1.748 20.827 19.000 0.132 0.000 1.293 18 A HN 0.758 nan 8.150 nan 0.000 0.452 19 A N 0.305 123.009 122.820 -0.193 0.000 2.386 19 A HA 0.808 5.127 4.320 -0.002 0.000 0.311 19 A C -0.437 177.001 177.584 -0.244 0.000 1.068 19 A CA -0.047 51.838 52.037 -0.254 0.000 0.743 19 A CB 1.246 19.808 19.000 -0.730 0.000 1.258 19 A HN 2.337 nan 8.150 nan 0.000 0.429 20 V N -0.378 119.440 119.914 -0.160 0.000 3.114 20 V HA 0.922 5.041 4.120 -0.002 0.000 0.308 20 V C -1.154 174.885 176.094 -0.092 0.000 1.168 20 V CA -0.919 61.279 62.300 -0.169 0.000 1.015 20 V CB 1.334 33.071 31.823 -0.144 0.000 1.050 20 V HN 1.571 nan 8.190 nan 0.000 0.433 21 Y N 1.846 122.034 120.300 -0.187 0.000 2.545 21 Y HA 0.948 5.497 4.550 -0.002 0.000 0.348 21 Y C -1.553 174.318 175.900 -0.049 0.000 1.002 21 Y CA -1.374 56.648 58.100 -0.131 0.000 1.039 21 Y CB 1.742 40.101 38.460 -0.168 0.000 1.271 21 Y HN 0.680 nan 8.280 nan 0.000 0.467 22 L N 2.422 123.738 121.223 0.156 0.000 2.230 22 L HA 0.432 4.771 4.340 -0.002 0.000 0.255 22 L C -0.308 176.673 176.870 0.185 0.000 1.039 22 L CA -1.335 53.557 54.840 0.086 0.000 0.846 22 L CB 1.178 43.266 42.059 0.048 0.000 1.419 22 L HN 0.810 nan 8.230 nan 0.000 0.435 23 Q N 0.049 119.912 119.800 0.105 0.000 2.540 23 Q HA 0.215 4.554 4.340 -0.002 0.000 0.256 23 Q C -2.544 173.509 176.000 0.089 0.000 1.084 23 Q CA -1.331 54.532 55.803 0.099 0.000 0.956 23 Q CB -0.553 28.212 28.738 0.045 0.000 1.303 23 Q HN 0.241 nan 8.270 nan 0.000 0.509 24 P HA 0.154 nan 4.420 nan 0.000 0.269 24 P C -0.677 176.612 177.300 -0.018 0.000 1.209 24 P CA 0.174 63.314 63.100 0.066 0.000 0.776 24 P CB 0.436 32.167 31.700 0.053 0.000 0.876 25 I N 2.086 122.600 120.570 -0.094 0.000 2.436 25 I HA 0.228 4.397 4.170 -0.002 0.000 0.289 25 I C 0.635 176.686 176.117 -0.110 0.000 1.010 25 I CA -0.849 60.333 61.300 -0.196 0.000 1.098 25 I CB 1.361 39.053 38.000 -0.514 0.000 1.266 25 I HN 0.246 nan 8.210 nan 0.000 0.434 26 E N 5.837 125.993 120.200 -0.073 0.000 2.384 26 E HA 0.248 4.597 4.350 -0.002 0.000 0.266 26 E C -0.467 176.102 176.600 -0.052 0.000 1.012 26 E CA -0.082 56.292 56.400 -0.043 0.000 0.901 26 E CB 1.137 30.819 29.700 -0.031 0.000 0.967 26 E HN 0.308 nan 8.360 nan 0.000 0.435 27 M N 2.180 121.764 119.600 -0.026 0.000 2.436 27 M HA 0.342 4.821 4.480 -0.002 0.000 0.331 27 M C -0.018 176.270 176.300 -0.021 0.000 1.135 27 M CA -0.421 54.865 55.300 -0.023 0.000 0.987 27 M CB 1.498 34.102 32.600 0.007 0.000 1.687 27 M HN 0.294 nan 8.290 nan 0.000 0.445 28 E N 2.745 122.928 120.200 -0.029 0.000 2.244 28 E HA 0.568 4.917 4.350 -0.002 0.000 0.266 28 E C -2.210 174.373 176.600 -0.028 0.000 0.914 28 E CA -1.760 54.625 56.400 -0.025 0.000 0.794 28 E CB 1.652 31.335 29.700 -0.027 0.000 1.210 28 E HN 0.390 nan 8.360 nan 0.000 0.414 29 P HA 0.105 nan 4.420 nan 0.000 0.271 29 P C -0.585 176.709 177.300 -0.009 0.000 1.216 29 P CA -0.373 62.718 63.100 -0.014 0.000 0.776 29 P CB 0.543 32.237 31.700 -0.011 0.000 0.881 30 R N 1.368 121.863 120.500 -0.008 0.000 2.585 30 R HA 0.277 4.617 4.340 -0.002 0.000 0.275 30 R C 1.597 177.897 176.300 -0.001 0.000 1.018 30 R CA 1.055 57.152 56.100 -0.004 0.000 1.072 30 R CB -0.957 29.340 30.300 -0.004 0.000 0.953 30 R HN 0.938 nan 8.270 nan 0.000 0.419 31 G N 2.094 110.895 108.800 0.003 0.000 2.195 31 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 31 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 31 G C 0.775 175.679 174.900 0.007 0.000 0.984 31 G CA 0.213 45.316 45.100 0.005 0.000 0.633 31 G HN 0.602 nan 8.290 nan 0.000 0.525 32 I N 0.117 120.691 120.570 0.006 0.000 2.761 32 I HA 0.258 4.427 4.170 -0.002 0.000 0.261 32 I C 0.756 176.883 176.117 0.017 0.000 1.198 32 I CA 1.377 62.681 61.300 0.007 0.000 1.482 32 I CB 0.201 38.201 38.000 0.000 0.000 1.100 32 I HN 0.247 nan 8.210 nan 0.000 0.445 33 D N -1.191 119.222 120.400 0.022 0.000 2.596 33 D HA 0.253 4.892 4.640 -0.002 0.000 0.262 33 D C -1.248 175.071 176.300 0.032 0.000 1.210 33 D CA -0.656 53.365 54.000 0.035 0.000 0.873 33 D CB 1.433 42.267 40.800 0.057 0.000 1.408 33 D HN -0.131 nan 8.370 nan 0.000 0.441 34 L N 1.476 122.720 121.223 0.036 0.000 2.559 34 L HA 0.426 4.765 4.340 -0.002 0.000 0.282 34 L C 0.007 176.895 176.870 0.031 0.000 1.232 34 L CA 0.164 55.022 54.840 0.030 0.000 0.885 34 L CB 0.009 42.085 42.059 0.028 0.000 1.131 34 L HN 0.472 nan 8.230 nan 0.000 0.498 35 A N 4.591 127.424 122.820 0.022 0.000 2.498 35 A HA 0.425 4.744 4.320 -0.002 0.000 0.239 35 A C 1.408 179.006 177.584 0.022 0.000 1.068 35 A CA 0.340 52.387 52.037 0.018 0.000 0.766 35 A CB 0.002 19.009 19.000 0.013 0.000 1.003 35 A HN 1.248 nan 8.150 nan 0.000 0.497 36 A N 2.105 124.935 122.820 0.018 0.000 1.940 36 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 36 A C 2.411 180.007 177.584 0.020 0.000 1.176 36 A CA 2.417 54.466 52.037 0.020 0.000 0.631 36 A CB -1.126 17.877 19.000 0.005 0.000 0.814 36 A HN 1.809 nan 8.150 nan 0.000 0.446 37 S N -0.438 115.271 115.700 0.016 0.000 2.440 37 S HA -0.043 4.426 4.470 -0.002 0.000 0.238 37 S C 1.382 175.994 174.600 0.020 0.000 1.010 37 S CA 1.484 59.694 58.200 0.017 0.000 0.972 37 S CB -0.468 62.740 63.200 0.013 0.000 0.774 37 S HN 0.453 nan 8.310 nan 0.000 0.501 38 L N 0.583 121.818 121.223 0.020 0.000 2.667 38 L HA 0.518 4.857 4.340 -0.002 0.000 0.232 38 L C 0.902 177.783 176.870 0.018 0.000 1.138 38 L CA -0.044 54.807 54.840 0.019 0.000 0.921 38 L CB 0.026 42.095 42.059 0.016 0.000 1.180 38 L HN 0.395 nan 8.230 nan 0.000 0.487 39 A N -0.939 121.895 122.820 0.023 0.000 2.346 39 A HA 0.498 4.817 4.320 -0.002 0.000 0.313 39 A C -0.142 177.461 177.584 0.032 0.000 1.140 39 A CA -0.483 51.565 52.037 0.018 0.000 0.826 39 A CB 1.167 20.182 19.000 0.025 0.000 1.332 39 A HN 0.051 nan 8.150 nan 0.000 0.457 40 D N -0.724 119.691 120.400 0.025 0.000 2.455 40 D HA 0.196 4.835 4.640 -0.002 0.000 0.228 40 D C 0.367 176.717 176.300 0.083 0.000 1.070 40 D CA 0.986 55.025 54.000 0.066 0.000 0.881 40 D CB 0.629 41.485 40.800 0.093 0.000 1.087 40 D HN 0.638 nan 8.370 nan 0.000 0.498 41 I N -2.214 118.369 120.570 0.021 0.000 3.095 41 I HA 0.516 4.685 4.170 -0.002 0.000 0.310 41 I C -1.351 174.809 176.117 0.071 0.000 1.196 41 I CA -1.020 60.315 61.300 0.059 0.000 0.985 41 I CB 2.889 40.830 38.000 -0.099 0.000 1.250 41 I HN -0.324 nan 8.210 nan 0.000 0.446 42 H N 3.142 122.223 119.070 0.017 0.000 2.708 42 H HA 0.621 5.177 4.556 -0.002 0.000 0.320 42 H C -1.680 173.645 175.328 -0.005 0.000 0.991 42 H CA -0.554 55.490 56.048 -0.006 0.000 1.243 42 H CB 1.578 31.347 29.762 0.011 0.000 1.446 42 H HN 0.692 nan 8.280 nan 0.000 0.502 43 L N 4.641 125.667 121.223 -0.327 0.000 2.292 43 L HA 0.396 4.735 4.340 -0.002 0.000 0.284 43 L C -0.684 176.023 176.870 -0.271 0.000 1.065 43 L CA 0.080 54.766 54.840 -0.257 0.000 0.806 43 L CB 0.926 42.781 42.059 -0.341 0.000 1.175 43 L HN 0.745 nan 8.230 nan 0.000 0.431 44 E N 3.850 123.986 120.200 -0.108 0.000 2.238 44 E HA 0.726 5.075 4.350 -0.002 0.000 0.267 44 E C -1.205 175.424 176.600 0.050 0.000 0.887 44 E CA -1.069 55.319 56.400 -0.021 0.000 0.769 44 E CB 1.862 31.527 29.700 -0.059 0.000 1.187 44 E HN 0.735 nan 8.360 nan 0.000 0.416 45 A N 2.848 125.701 122.820 0.054 0.000 2.287 45 A HA 0.370 4.689 4.320 -0.002 0.000 0.317 45 A C -0.952 176.738 177.584 0.177 0.000 1.220 45 A CA -0.751 51.298 52.037 0.020 0.000 0.835 45 A CB 0.634 19.360 19.000 -0.456 0.000 1.180 45 A HN 0.506 nan 8.150 nan 0.000 0.500 46 D N 2.647 123.159 120.400 0.187 0.000 2.392 46 D HA 0.487 5.126 4.640 -0.002 0.000 0.228 46 D C -0.717 175.724 176.300 0.236 0.000 1.074 46 D CA 0.387 54.535 54.000 0.247 0.000 0.838 46 D CB 1.163 42.106 40.800 0.239 0.000 1.067 46 D HN 0.442 nan 8.370 nan 0.000 0.511 47 I N 2.725 123.358 120.570 0.104 0.000 2.439 47 I HA 0.281 4.450 4.170 -0.002 0.000 0.285 47 I C -0.654 175.284 176.117 -0.298 0.000 1.021 47 I CA -0.604 60.706 61.300 0.016 0.000 1.091 47 I CB 1.356 39.370 38.000 0.023 0.000 1.242 47 I HN 0.223 nan 8.210 nan 0.000 0.439 48 H N 3.240 122.416 119.070 0.176 0.000 2.895 48 H HA 0.661 5.216 4.556 -0.001 0.000 0.373 48 H C -0.201 175.211 175.328 0.140 0.000 1.174 48 H CA -0.676 55.484 56.048 0.186 0.000 1.144 48 H CB 1.818 31.709 29.762 0.215 0.000 1.793 48 H HN 0.685 nan 8.280 nan 0.000 0.551 49 A N 2.588 125.577 122.820 0.281 0.000 2.477 49 A HA 0.293 4.612 4.320 -0.002 0.000 0.246 49 A C 0.081 177.776 177.584 0.185 0.000 1.078 49 A CA -0.318 51.847 52.037 0.214 0.000 0.770 49 A CB -0.230 18.933 19.000 0.272 0.000 1.011 49 A HN 0.578 nan 8.150 nan 0.000 0.494 50 L N 1.536 122.836 121.223 0.128 0.000 2.475 50 L HA 0.184 4.523 4.340 -0.002 0.000 0.250 50 L C 0.871 177.787 176.870 0.076 0.000 1.224 50 L CA -0.455 54.440 54.840 0.092 0.000 0.821 50 L CB 0.227 42.322 42.059 0.061 0.000 1.141 50 L HN 0.687 nan 8.230 nan 0.000 0.494 51 K N 1.072 121.504 120.400 0.053 0.000 2.414 51 K HA -0.012 4.307 4.320 -0.002 0.000 0.272 51 K C 0.179 176.793 176.600 0.025 0.000 0.993 51 K CA -0.027 56.281 56.287 0.034 0.000 0.964 51 K CB -0.002 32.512 32.500 0.024 0.000 0.925 51 K HN 0.505 nan 8.250 nan 0.000 0.487 52 N N 2.055 120.762 118.700 0.012 0.000 2.727 52 N HA -0.248 4.491 4.740 -0.002 0.000 0.249 52 N C -0.598 174.918 175.510 0.009 0.000 1.048 52 N CA 0.499 53.550 53.050 0.002 0.000 0.714 52 N CB -1.146 37.339 38.487 -0.002 0.000 0.959 52 N HN 0.740 nan 8.380 nan 0.000 0.544 53 N N 1.574 120.293 118.700 0.031 0.000 2.412 53 N HA -0.015 4.724 4.740 -0.002 0.000 0.258 53 N C -1.158 174.357 175.510 0.009 0.000 1.236 53 N CA -0.444 52.637 53.050 0.051 0.000 0.882 53 N CB 0.867 39.431 38.487 0.128 0.000 1.066 53 N HN 0.128 nan 8.380 nan 0.000 0.465 54 P HA 0.055 nan 4.420 nan 0.000 0.245 54 P C -0.461 176.750 177.300 -0.148 0.000 1.212 54 P CA 0.747 63.807 63.100 -0.067 0.000 0.774 54 P CB 0.128 31.794 31.700 -0.057 0.000 0.999 55 N N -0.444 118.147 118.700 -0.181 0.000 2.234 55 N HA 0.300 5.039 4.740 -0.002 0.000 0.227 55 N C 1.001 176.440 175.510 -0.119 0.000 1.151 55 N CA 0.459 53.300 53.050 -0.348 0.000 0.865 55 N CB 0.296 38.193 38.487 -0.983 0.000 1.066 55 N HN 0.033 nan 8.380 nan 0.000 0.515 56 G N 0.235 108.993 108.800 -0.072 0.000 2.176 56 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.253 56 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.253 56 G C -0.191 174.602 174.900 -0.178 0.000 0.979 56 G CA -0.413 44.608 45.100 -0.131 0.000 0.641 56 G HN 0.251 nan 8.290 nan 0.000 0.530 57 F N 2.061 121.999 119.950 -0.020 0.000 2.438 57 F HA 0.475 5.000 4.527 -0.003 0.000 0.356 57 F C -1.409 174.326 175.800 -0.109 0.000 1.099 57 F CA -2.065 55.941 58.000 0.011 0.000 1.185 57 F CB 1.048 40.135 39.000 0.145 0.000 1.115 57 F HN -0.136 nan 8.300 nan 0.000 0.526 58 P HA -0.050 nan 4.420 nan 0.000 0.268 58 P C -0.403 176.838 177.300 -0.100 0.000 1.205 58 P CA -0.253 62.620 63.100 -0.379 0.000 0.771 58 P CB 0.439 31.532 31.700 -1.013 0.000 0.858 59 E N 1.934 122.124 120.200 -0.017 0.000 2.652 59 E HA 0.038 4.387 4.350 -0.002 0.000 0.255 59 E C 1.138 177.844 176.600 0.177 0.000 0.952 59 E CA 1.070 57.523 56.400 0.088 0.000 0.947 59 E CB -0.549 29.184 29.700 0.055 0.000 0.912 59 E HN 0.768 nan 8.360 nan 0.000 0.489 60 G N 4.015 112.968 108.800 0.254 0.000 2.253 60 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.251 60 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.251 60 G C 0.068 175.283 174.900 0.526 0.000 0.998 60 G CA 0.087 45.370 45.100 0.305 0.000 0.621 60 G HN 0.512 nan 8.290 nan 0.000 0.524 61 F N 0.336 120.470 119.950 0.307 0.000 2.553 61 F HA 0.477 5.003 4.527 -0.002 0.000 0.356 61 F C 1.022 177.105 175.800 0.471 0.000 1.142 61 F CA -1.306 56.929 58.000 0.391 0.000 1.322 61 F CB 0.174 39.426 39.000 0.420 0.000 1.126 61 F HN 0.232 nan 8.300 nan 0.000 0.599 62 W N 5.592 127.094 121.300 0.337 0.000 2.223 62 W HA 0.160 4.820 4.660 -0.001 0.000 0.334 62 W C -0.552 175.974 176.519 0.011 0.000 1.334 62 W CA -1.007 56.367 57.345 0.047 0.000 1.246 62 W CB 0.295 29.726 29.460 -0.047 0.000 1.184 62 W HN 0.150 nan 8.180 nan 0.000 0.563 63 M N 9.937 129.086 119.600 -0.752 0.000 2.135 63 M HA 0.207 4.686 4.480 -0.002 0.000 0.345 63 M C -2.050 173.465 176.300 -1.307 0.000 1.340 63 M CA -2.196 52.568 55.300 -0.894 0.000 1.162 63 M CB -0.053 32.224 32.600 -0.539 0.000 1.570 63 M HN 0.204 nan 8.290 nan 0.000 0.454 64 P HA 0.316 nan 4.420 nan 0.000 0.283 64 P C -0.701 176.306 177.300 -0.487 0.000 1.278 64 P CA -0.312 62.144 63.100 -1.074 0.000 0.834 64 P CB 0.876 32.309 31.700 -0.445 0.000 1.150 65 Y N -3.396 116.701 120.300 -0.338 0.000 4.324 65 Y HA -0.229 4.321 4.550 -0.000 0.000 0.224 65 Y C 0.560 176.296 175.900 -0.273 0.000 1.113 65 Y CA 0.188 58.159 58.100 -0.215 0.000 1.887 65 Y CB -2.459 35.849 38.460 -0.254 0.000 1.602 65 Y HN 0.194 nan 8.280 nan 0.000 0.654 66 L N 0.348 121.457 121.223 -0.189 0.000 2.417 66 L HA 0.251 4.590 4.340 -0.002 0.000 0.268 66 L C 0.898 177.595 176.870 -0.288 0.000 1.158 66 L CA 0.086 54.732 54.840 -0.323 0.000 0.819 66 L CB 0.742 42.483 42.059 -0.531 0.000 1.112 66 L HN 0.040 nan 8.230 nan 0.000 0.458 67 T N 4.350 118.762 114.554 -0.236 0.000 2.733 67 T HA 0.580 4.929 4.350 -0.002 0.000 0.294 67 T C -0.116 174.442 174.700 -0.236 0.000 0.956 67 T CA -0.137 61.853 62.100 -0.182 0.000 0.987 67 T CB 0.277 69.078 68.868 -0.112 0.000 0.920 67 T HN 0.265 nan 8.240 nan 0.000 0.470 68 I N 2.750 123.167 120.570 -0.255 0.000 2.478 68 I HA 0.641 4.810 4.170 -0.002 0.000 0.287 68 I C -0.018 176.039 176.117 -0.100 0.000 1.042 68 I CA -1.067 60.074 61.300 -0.265 0.000 1.067 68 I CB 1.743 39.441 38.000 -0.503 0.000 1.233 68 I HN 0.607 nan 8.210 nan 0.000 0.431 69 A N 5.802 128.624 122.820 0.004 0.000 2.337 69 A HA 0.862 5.181 4.320 -0.002 0.000 0.331 69 A C -1.239 176.507 177.584 0.270 0.000 1.137 69 A CA -0.416 51.663 52.037 0.070 0.000 0.807 69 A CB 1.150 20.158 19.000 0.013 0.000 1.250 69 A HN 0.701 nan 8.150 nan 0.000 0.468 70 Y N -0.813 119.619 120.300 0.220 0.000 2.524 70 Y HA 0.804 5.353 4.550 -0.001 0.000 0.344 70 Y C -0.432 175.622 175.900 0.257 0.000 1.012 70 Y CA -1.028 57.261 58.100 0.315 0.000 1.068 70 Y CB 1.451 40.096 38.460 0.308 0.000 1.249 70 Y HN 0.679 nan 8.280 nan 0.000 0.468 71 E N 2.590 123.023 120.200 0.388 0.000 2.224 71 E HA 0.476 4.825 4.350 -0.002 0.000 0.265 71 E C -2.274 174.543 176.600 0.362 0.000 0.878 71 E CA -1.013 55.566 56.400 0.299 0.000 0.759 71 E CB 1.764 31.658 29.700 0.323 0.000 1.164 71 E HN 0.752 nan 8.360 nan 0.000 0.414 72 L N 4.601 126.053 121.223 0.381 0.000 2.305 72 L HA 0.459 4.798 4.340 -0.002 0.000 0.284 72 L C -1.088 176.017 176.870 0.392 0.000 1.013 72 L CA -0.326 54.742 54.840 0.380 0.000 0.819 72 L CB 1.235 43.496 42.059 0.337 0.000 1.227 72 L HN 0.432 nan 8.230 nan 0.000 0.417 73 K N 3.741 124.338 120.400 0.329 0.000 2.358 73 K HA 0.357 4.676 4.320 -0.002 0.000 0.260 73 K C -0.605 175.965 176.600 -0.050 0.000 0.956 73 K CA -0.608 55.785 56.287 0.176 0.000 0.834 73 K CB 0.874 33.428 32.500 0.091 0.000 1.102 73 K HN 0.576 nan 8.250 nan 0.000 0.431 74 N N 2.988 121.512 118.700 -0.293 0.000 2.405 74 N HA -0.023 4.716 4.740 -0.002 0.000 0.260 74 N C 0.469 175.706 175.510 -0.456 0.000 1.152 74 N CA 0.193 52.725 53.050 -0.862 0.000 0.948 74 N CB 1.346 39.365 38.487 -0.779 0.000 1.111 74 N HN 0.763 nan 8.380 nan 0.000 0.485 75 T N -0.066 114.249 114.554 -0.397 0.000 3.055 75 T HA -0.008 4.341 4.350 -0.002 0.000 0.265 75 T C 0.810 175.396 174.700 -0.191 0.000 1.111 75 T CA 0.586 62.556 62.100 -0.217 0.000 1.118 75 T CB 0.198 68.979 68.868 -0.145 0.000 0.909 75 T HN 0.341 nan 8.240 nan 0.000 0.501 76 D N 2.335 122.594 120.400 -0.235 0.000 2.120 76 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 76 D C 2.433 178.639 176.300 -0.158 0.000 0.972 76 D CA 2.039 55.939 54.000 -0.167 0.000 0.837 76 D CB -0.416 40.292 40.800 -0.153 0.000 0.989 76 D HN 0.685 nan 8.370 nan 0.000 0.469 77 T N -3.451 110.979 114.554 -0.208 0.000 3.037 77 T HA 0.337 4.686 4.350 -0.002 0.000 0.252 77 T C 1.737 176.325 174.700 -0.187 0.000 1.073 77 T CA 0.949 62.934 62.100 -0.191 0.000 1.091 77 T CB 0.722 69.449 68.868 -0.235 0.000 0.935 77 T HN 0.225 nan 8.240 nan 0.000 0.488 78 G N 1.609 110.290 108.800 -0.199 0.000 2.179 78 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.260 78 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.260 78 G C 0.355 175.160 174.900 -0.160 0.000 0.977 78 G CA 0.011 45.022 45.100 -0.149 0.000 0.641 78 G HN 1.251 nan 8.290 nan 0.000 0.533 79 A N -0.097 122.549 122.820 -0.290 0.000 2.477 79 A HA 0.645 4.964 4.320 -0.002 0.000 0.246 79 A C 0.319 177.866 177.584 -0.062 0.000 1.078 79 A CA 0.511 52.320 52.037 -0.380 0.000 0.770 79 A CB 0.225 18.550 19.000 -1.125 0.000 1.011 79 A HN 0.879 nan 8.150 nan 0.000 0.494 80 I N 2.144 122.834 120.570 0.200 0.000 2.498 80 I HA 0.420 4.590 4.170 -0.002 0.000 0.290 80 I C -0.029 176.342 176.117 0.424 0.000 1.032 80 I CA -0.555 60.942 61.300 0.328 0.000 1.073 80 I CB 2.234 40.331 38.000 0.161 0.000 1.251 80 I HN 0.866 nan 8.210 nan 0.000 0.426 81 K N 5.998 126.588 120.400 0.316 0.000 2.443 81 K HA 0.882 5.201 4.320 -0.002 0.000 0.251 81 K C -1.196 175.414 176.600 0.018 0.000 0.972 81 K CA -1.123 55.208 56.287 0.073 0.000 0.833 81 K CB 2.506 34.864 32.500 -0.238 0.000 1.317 81 K HN 0.657 nan 8.250 nan 0.000 0.441 82 R N 0.059 120.477 120.500 -0.137 0.000 2.740 82 R HA 0.841 5.180 4.340 -0.002 0.000 0.273 82 R C -0.798 175.151 176.300 -0.586 0.000 0.998 82 R CA -1.141 54.726 56.100 -0.388 0.000 0.900 82 R CB 2.118 32.289 30.300 -0.217 0.000 1.223 82 R HN 0.874 nan 8.270 nan 0.000 0.466 83 G N 0.060 108.224 108.800 -1.061 0.000 2.489 83 G HA2 0.465 4.425 3.960 -0.002 0.000 0.305 83 G HA3 0.465 4.425 3.960 -0.002 0.000 0.305 83 G C -1.368 173.273 174.900 -0.431 0.000 1.311 83 G CA -0.389 44.338 45.100 -0.622 0.000 0.813 83 G HN 0.786 nan 8.290 nan 0.000 0.480 84 T N -1.284 113.238 114.554 -0.053 0.000 2.885 84 T HA 0.751 5.100 4.350 -0.002 0.000 0.285 84 T C -0.220 174.583 174.700 0.172 0.000 1.019 84 T CA -0.684 61.441 62.100 0.042 0.000 1.010 84 T CB 1.657 70.525 68.868 0.001 0.000 1.022 84 T HN 0.487 nan 8.240 nan 0.000 0.466 85 L N 2.591 123.892 121.223 0.130 0.000 2.325 85 L HA 0.567 4.906 4.340 -0.002 0.000 0.279 85 L C 0.139 177.075 176.870 0.109 0.000 1.054 85 L CA -1.057 53.842 54.840 0.099 0.000 0.804 85 L CB 1.427 43.501 42.059 0.025 0.000 1.200 85 L HN 0.433 nan 8.230 nan 0.000 0.436 86 M N 3.631 123.298 119.600 0.111 0.000 2.598 86 M HA 0.482 4.961 4.480 -0.002 0.000 0.317 86 M C -2.481 173.872 176.300 0.088 0.000 1.179 86 M CA -2.706 52.662 55.300 0.112 0.000 0.936 86 M CB 1.746 34.375 32.600 0.048 0.000 1.713 86 M HN 0.200 nan 8.290 nan 0.000 0.460 87 P HA 0.389 nan 4.420 nan 0.000 0.275 87 P C -1.244 175.894 177.300 -0.270 0.000 1.227 87 P CA -0.125 62.873 63.100 -0.170 0.000 0.781 87 P CB 0.635 32.310 31.700 -0.043 0.000 0.906 88 M N 1.301 120.589 119.600 -0.519 0.000 2.949 88 M HA 0.610 5.089 4.480 -0.002 0.000 0.270 88 M C -1.927 173.964 176.300 -0.683 0.000 1.221 88 M CA -1.195 53.806 55.300 -0.498 0.000 0.818 88 M CB 1.901 34.271 32.600 -0.384 0.000 1.635 88 M HN 0.050 nan 8.290 nan 0.000 0.492 89 V N 0.844 120.503 119.914 -0.426 0.000 2.709 89 V HA 0.992 5.111 4.120 -0.002 0.000 0.308 89 V C -1.002 175.025 176.094 -0.113 0.000 1.062 89 V CA 0.031 62.144 62.300 -0.312 0.000 0.901 89 V CB 1.786 33.448 31.823 -0.269 0.000 1.003 89 V HN 1.196 nan 8.190 nan 0.000 0.425 90 A N 3.623 126.446 122.820 0.006 0.000 2.414 90 A HA 0.589 4.908 4.320 -0.002 0.000 0.278 90 A C 0.661 178.219 177.584 -0.043 0.000 1.228 90 A CA 0.120 52.164 52.037 0.011 0.000 0.857 90 A CB 1.155 20.189 19.000 0.056 0.000 1.389 90 A HN 0.863 nan 8.150 nan 0.000 0.452 91 D N -0.648 119.721 120.400 -0.051 0.000 2.182 91 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 91 D C 0.584 176.850 176.300 -0.057 0.000 0.986 91 D CA 1.842 55.809 54.000 -0.055 0.000 0.847 91 D CB 0.159 40.928 40.800 -0.052 0.000 0.942 91 D HN 0.449 nan 8.370 nan 0.000 0.467 92 D N -0.813 119.551 120.400 -0.061 0.000 2.340 92 D HA 0.269 4.909 4.640 -0.002 0.000 0.220 92 D C 1.037 177.299 176.300 -0.062 0.000 1.039 92 D CA 0.874 54.837 54.000 -0.062 0.000 0.866 92 D CB 0.752 41.509 40.800 -0.071 0.000 0.913 92 D HN 0.320 nan 8.370 nan 0.000 0.523 93 G N 0.940 109.697 108.800 -0.073 0.000 2.343 93 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.465 93 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.465 93 G C -2.995 171.786 174.900 -0.198 0.000 1.282 93 G CA -1.077 43.949 45.100 -0.124 0.000 0.996 93 G HN -0.171 nan 8.290 nan 0.000 0.521 94 P HA 0.406 nan 4.420 nan 0.000 0.274 94 P C -0.585 176.053 177.300 -1.103 0.000 1.231 94 P CA 0.311 62.799 63.100 -1.020 0.000 0.790 94 P CB 1.092 31.791 31.700 -1.669 0.000 0.951 95 H N -0.719 117.727 119.070 -1.039 0.000 2.863 95 H HA 0.363 4.919 4.556 -0.001 0.000 0.274 95 H C -1.614 173.473 175.328 -0.401 0.000 1.457 95 H CA -0.689 55.065 56.048 -0.490 0.000 1.151 95 H CB 0.059 29.708 29.762 -0.188 0.000 1.844 95 H HN 0.251 nan 8.280 nan 0.000 0.562 96 Y N -0.547 119.836 120.300 0.138 0.000 2.364 96 Y HA 0.642 5.191 4.550 -0.002 0.000 0.340 96 Y C 0.674 176.598 175.900 0.041 0.000 0.975 96 Y CA 0.099 58.209 58.100 0.017 0.000 1.089 96 Y CB 2.418 40.862 38.460 -0.026 0.000 1.192 96 Y HN 1.006 nan 8.280 nan 0.000 0.454 97 G N 0.458 109.315 108.800 0.096 0.000 2.682 97 G HA2 0.812 4.771 3.960 -0.002 0.000 0.290 97 G HA3 0.812 4.771 3.960 -0.002 0.000 0.290 97 G C -2.018 172.796 174.900 -0.142 0.000 1.425 97 G CA -0.715 44.350 45.100 -0.058 0.000 0.807 97 G HN 0.839 nan 8.290 nan 0.000 0.482 98 A N 0.346 122.938 122.820 -0.380 0.000 2.555 98 A HA 0.680 4.999 4.320 -0.002 0.000 0.297 98 A C -1.114 176.329 177.584 -0.235 0.000 1.060 98 A CA -0.823 51.100 52.037 -0.190 0.000 0.710 98 A CB 1.383 20.348 19.000 -0.059 0.000 1.282 98 A HN 0.509 nan 8.150 nan 0.000 0.399 99 N N 0.956 119.661 118.700 0.009 0.000 2.520 99 N HA 0.549 5.288 4.740 -0.002 0.000 0.273 99 N C -0.725 174.769 175.510 -0.026 0.000 1.155 99 N CA 0.375 53.461 53.050 0.061 0.000 0.967 99 N CB 0.685 39.242 38.487 0.117 0.000 1.092 99 N HN 0.579 nan 8.380 nan 0.000 0.457 100 I N 0.913 121.441 120.570 -0.070 0.000 2.533 100 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 100 I C -0.132 175.919 176.117 -0.110 0.000 1.056 100 I CA -1.143 60.087 61.300 -0.116 0.000 1.057 100 I CB 1.951 39.811 38.000 -0.232 0.000 1.240 100 I HN 0.365 nan 8.210 nan 0.000 0.423 101 A N 6.971 129.733 122.820 -0.097 0.000 2.409 101 A HA 0.608 4.928 4.320 -0.002 0.000 0.262 101 A C 0.365 177.876 177.584 -0.123 0.000 1.113 101 A CA -0.099 51.894 52.037 -0.073 0.000 0.790 101 A CB 0.636 19.611 19.000 -0.041 0.000 1.046 101 A HN 0.769 nan 8.150 nan 0.000 0.496 102 M N 1.085 120.653 119.600 -0.054 0.000 3.178 102 M HA 0.142 4.621 4.480 -0.002 0.000 0.175 102 M C 1.497 177.893 176.300 0.161 0.000 1.704 102 M CA 0.524 55.820 55.300 -0.008 0.000 1.550 102 M CB -1.578 30.913 32.600 -0.182 0.000 0.891 102 M HN 0.779 nan 8.290 nan 0.000 0.568 103 E N 1.242 121.555 120.200 0.188 0.000 2.160 103 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 103 E C 1.731 178.408 176.600 0.128 0.000 0.991 103 E CA 1.371 57.877 56.400 0.175 0.000 0.810 103 E CB -0.230 29.563 29.700 0.155 0.000 0.742 103 E HN 0.373 nan 8.360 nan 0.000 0.466 104 K N 0.643 121.102 120.400 0.098 0.000 2.365 104 K HA -0.043 4.277 4.320 -0.002 0.000 0.199 104 K C 0.365 177.011 176.600 0.075 0.000 1.045 104 K CA 0.312 56.642 56.287 0.073 0.000 0.962 104 K CB 0.093 32.623 32.500 0.050 0.000 0.759 104 K HN 0.088 nan 8.250 nan 0.000 0.469 105 D N 1.707 122.166 120.400 0.099 0.000 2.382 105 D HA -0.037 4.602 4.640 -0.002 0.000 0.259 105 D C 0.674 177.059 176.300 0.142 0.000 1.224 105 D CA 0.281 54.346 54.000 0.109 0.000 0.894 105 D CB 0.883 41.763 40.800 0.132 0.000 1.127 105 D HN -0.150 nan 8.370 nan 0.000 0.487 106 K N 3.232 123.692 120.400 0.099 0.000 2.362 106 K HA -0.087 4.232 4.320 -0.002 0.000 0.200 106 K C 1.535 178.193 176.600 0.097 0.000 1.046 106 K CA 0.514 56.851 56.287 0.084 0.000 0.952 106 K CB 0.171 32.705 32.500 0.058 0.000 0.753 106 K HN 0.500 nan 8.250 nan 0.000 0.466 107 K N 0.297 120.780 120.400 0.138 0.000 2.209 107 K HA -0.070 4.249 4.320 -0.002 0.000 0.204 107 K C 0.926 177.591 176.600 0.109 0.000 1.048 107 K CA 0.693 57.065 56.287 0.140 0.000 0.940 107 K CB -0.153 32.477 32.500 0.218 0.000 0.729 107 K HN 0.289 nan 8.250 nan 0.000 0.451 108 G N -0.641 108.247 108.800 0.148 0.000 2.829 108 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.628 108 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.628 108 G C 0.485 175.342 174.900 -0.071 0.000 1.412 108 G CA -0.136 45.008 45.100 0.073 0.000 0.864 108 G HN 0.511 nan 8.290 nan 0.000 0.544 109 G N -2.005 106.719 108.800 -0.127 0.000 2.159 109 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.256 109 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.256 109 G C 0.478 175.098 174.900 -0.467 0.000 0.977 109 G CA 1.014 45.918 45.100 -0.327 0.000 0.652 109 G HN 1.640 nan 8.290 nan 0.000 0.531 110 F N 2.007 122.025 119.950 0.113 0.000 2.923 110 F HA 0.545 5.071 4.527 -0.001 0.000 0.314 110 F C 1.544 177.494 175.800 0.250 0.000 1.196 110 F CA -0.418 57.703 58.000 0.202 0.000 1.320 110 F CB 0.496 39.568 39.000 0.120 0.000 0.953 110 F HN 0.311 nan 8.300 nan 0.000 0.505 111 G N -0.134 108.863 108.800 0.328 0.000 2.525 111 G HA2 0.401 4.360 3.960 -0.002 0.000 0.287 111 G HA3 0.401 4.360 3.960 -0.002 0.000 0.287 111 G C -0.309 174.863 174.900 0.454 0.000 1.350 111 G CA -0.608 44.691 45.100 0.332 0.000 1.039 111 G HN -0.093 nan 8.290 nan 0.000 0.513 112 V N 0.536 120.618 119.914 0.280 0.000 2.644 112 V HA 0.448 4.567 4.120 -0.002 0.000 0.305 112 V C 1.153 177.374 176.094 0.211 0.000 1.053 112 V CA 1.715 64.118 62.300 0.171 0.000 1.186 112 V CB 0.022 31.838 31.823 -0.012 0.000 0.895 112 V HN 1.447 nan 8.190 nan 0.000 0.490 113 G N 4.888 113.849 108.800 0.268 0.000 2.344 113 G HA2 0.099 4.058 3.960 -0.002 0.000 0.282 113 G HA3 0.099 4.058 3.960 -0.002 0.000 0.282 113 G C -1.340 173.634 174.900 0.122 0.000 1.281 113 G CA -0.870 44.305 45.100 0.126 0.000 0.877 113 G HN 0.507 nan 8.290 nan 0.000 0.494 114 N N 0.058 118.710 118.700 -0.079 0.000 2.455 114 N HA 0.609 5.348 4.740 -0.002 0.000 0.280 114 N C -1.501 173.811 175.510 -0.330 0.000 1.055 114 N CA 0.180 53.161 53.050 -0.116 0.000 0.961 114 N CB 1.541 39.969 38.487 -0.099 0.000 1.121 114 N HN 0.388 nan 8.380 nan 0.000 0.476 115 Y N 0.110 120.189 120.300 -0.369 0.000 2.545 115 Y HA 0.299 4.848 4.550 -0.002 0.000 0.348 115 Y C 0.047 175.843 175.900 -0.174 0.000 1.002 115 Y CA -0.795 57.081 58.100 -0.374 0.000 1.039 115 Y CB 1.897 39.886 38.460 -0.786 0.000 1.271 115 Y HN 0.338 nan 8.280 nan 0.000 0.467 116 E N 2.278 122.553 120.200 0.124 0.000 2.187 116 E HA 0.486 4.835 4.350 -0.002 0.000 0.268 116 E C -1.709 175.048 176.600 0.262 0.000 0.896 116 E CA -0.976 55.531 56.400 0.179 0.000 0.766 116 E CB 2.396 32.152 29.700 0.094 0.000 1.142 116 E HN 0.327 nan 8.360 nan 0.000 0.408 117 L N 2.393 123.785 121.223 0.282 0.000 2.333 117 L HA 0.489 4.828 4.340 -0.002 0.000 0.280 117 L C -1.047 175.850 176.870 0.045 0.000 1.004 117 L CA 0.016 54.966 54.840 0.183 0.000 0.820 117 L CB 1.917 44.035 42.059 0.097 0.000 1.247 117 L HN 0.413 nan 8.230 nan 0.000 0.416 118 T N 5.014 119.562 114.554 -0.009 0.000 2.824 118 T HA 0.580 4.929 4.350 -0.002 0.000 0.282 118 T C -0.886 173.743 174.700 -0.117 0.000 0.993 118 T CA -0.124 61.876 62.100 -0.167 0.000 0.967 118 T CB 0.733 69.452 68.868 -0.248 0.000 0.960 118 T HN 0.196 nan 8.240 nan 0.000 0.441 119 F N 2.117 121.978 119.950 -0.148 0.000 2.421 119 F HA 0.513 5.039 4.527 -0.001 0.000 0.337 119 F C -0.336 175.197 175.800 -0.445 0.000 1.105 119 F CA -1.837 56.070 58.000 -0.156 0.000 1.049 119 F CB 0.787 39.751 39.000 -0.059 0.000 1.139 119 F HN 0.498 nan 8.300 nan 0.000 0.479 120 Y N 3.817 124.151 120.300 0.057 0.000 2.342 120 Y HA 0.588 5.137 4.550 -0.001 0.000 0.338 120 Y C -0.102 175.650 175.900 -0.246 0.000 0.965 120 Y CA -0.598 57.433 58.100 -0.115 0.000 1.159 120 Y CB 1.065 39.488 38.460 -0.062 0.000 1.157 120 Y HN 0.325 nan 8.280 nan 0.000 0.486 121 I N 2.789 123.141 120.570 -0.363 0.000 2.436 121 I HA 0.445 4.614 4.170 -0.002 0.000 0.289 121 I C -0.468 175.524 176.117 -0.208 0.000 1.010 121 I CA -0.425 60.599 61.300 -0.460 0.000 1.098 121 I CB 1.863 39.346 38.000 -0.862 0.000 1.266 121 I HN 0.461 nan 8.210 nan 0.000 0.434 122 S N 3.913 119.589 115.700 -0.040 0.000 2.566 122 S HA 0.422 4.891 4.470 -0.002 0.000 0.298 122 S C -0.484 174.110 174.600 -0.011 0.000 1.083 122 S CA -0.831 57.411 58.200 0.069 0.000 0.978 122 S CB 1.783 64.968 63.200 -0.025 0.000 1.073 122 S HN 0.774 nan 8.310 nan 0.000 0.491 123 N N 1.175 119.718 118.700 -0.262 0.000 2.354 123 N HA 0.262 5.001 4.740 -0.002 0.000 0.246 123 N C -2.430 172.664 175.510 -0.693 0.000 1.285 123 N CA -1.235 51.338 53.050 -0.794 0.000 0.925 123 N CB -0.283 37.417 38.487 -1.311 0.000 1.174 123 N HN 0.103 nan 8.380 nan 0.000 0.478 124 P HA -0.079 nan 4.420 nan 0.000 0.222 124 P C 0.450 177.553 177.300 -0.329 0.000 1.147 124 P CA 1.137 63.855 63.100 -0.637 0.000 0.790 124 P CB 0.085 31.218 31.700 -0.945 0.000 0.780 125 E N 0.057 120.034 120.200 -0.371 0.000 2.204 125 E HA -0.184 4.166 4.350 -0.002 0.000 0.195 125 E C 1.537 178.089 176.600 -0.079 0.000 0.990 125 E CA 0.845 57.176 56.400 -0.115 0.000 0.821 125 E CB -0.227 29.439 29.700 -0.057 0.000 0.750 125 E HN 0.282 nan 8.360 nan 0.000 0.477 126 K N 0.655 120.982 120.400 -0.121 0.000 2.280 126 K HA -0.121 4.198 4.320 -0.002 0.000 0.202 126 K C 1.399 177.979 176.600 -0.032 0.000 1.047 126 K CA 0.966 57.210 56.287 -0.070 0.000 0.942 126 K CB -0.125 32.324 32.500 -0.084 0.000 0.739 126 K HN 0.271 nan 8.250 nan 0.000 0.457 127 Q N -0.368 119.421 119.800 -0.019 0.000 2.204 127 Q HA 0.199 4.538 4.340 -0.002 0.000 0.209 127 Q C 0.150 176.180 176.000 0.050 0.000 0.861 127 Q CA 0.213 56.045 55.803 0.048 0.000 0.971 127 Q CB 0.675 29.493 28.738 0.134 0.000 1.095 127 Q HN 0.476 nan 8.270 nan 0.000 0.486 128 G N 1.185 109.995 108.800 0.017 0.000 2.157 128 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.248 128 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.248 128 G C -0.263 174.620 174.900 -0.028 0.000 0.979 128 G CA -0.343 44.757 45.100 0.000 0.000 0.650 128 G HN 0.424 nan 8.290 nan 0.000 0.529 129 F N 2.250 122.081 119.950 -0.198 0.000 2.427 129 F HA 0.581 5.107 4.527 -0.001 0.000 0.352 129 F C 0.962 176.731 175.800 -0.052 0.000 1.100 129 F CA 0.479 58.334 58.000 -0.241 0.000 1.191 129 F CB 0.850 39.643 39.000 -0.346 0.000 1.128 129 F HN 0.217 nan 8.300 nan 0.000 0.533 130 G N 5.344 113.920 108.800 -0.374 0.000 2.491 130 G HA2 0.637 4.596 3.960 -0.002 0.000 0.327 130 G HA3 0.637 4.596 3.960 -0.002 0.000 0.327 130 G C -1.506 173.392 174.900 -0.004 0.000 1.189 130 G CA -1.082 43.950 45.100 -0.113 0.000 0.956 130 G HN 0.856 nan 8.290 nan 0.000 0.491 131 R N -0.565 120.003 120.500 0.113 0.000 2.673 131 R HA 0.378 4.718 4.340 -0.002 0.000 0.281 131 R C -1.007 175.379 176.300 0.144 0.000 0.991 131 R CA -0.884 55.299 56.100 0.137 0.000 0.896 131 R CB 1.296 31.688 30.300 0.153 0.000 1.201 131 R HN 0.655 nan 8.270 nan 0.000 0.457 132 H N 1.244 120.292 119.070 -0.037 0.000 2.815 132 H HA 0.103 4.658 4.556 -0.001 0.000 0.350 132 H C 0.741 176.048 175.328 -0.035 0.000 1.080 132 H CA 0.153 56.176 56.048 -0.041 0.000 1.433 132 H CB 1.730 31.463 29.762 -0.048 0.000 1.432 132 H HN 0.538 nan 8.280 nan 0.000 0.592 133 V N -0.251 119.697 119.914 0.056 0.000 3.199 133 V HA 0.047 4.166 4.120 -0.002 0.000 0.331 133 V C 0.312 176.408 176.094 0.004 0.000 1.446 133 V CA -0.642 61.671 62.300 0.022 0.000 1.120 133 V CB 0.322 32.151 31.823 0.010 0.000 1.051 133 V HN 0.705 nan 8.190 nan 0.000 0.495 134 D N 0.198 120.598 120.400 0.000 0.000 2.360 134 D HA 0.007 4.646 4.640 -0.002 0.000 0.242 134 D C 0.826 177.127 176.300 0.001 0.000 1.184 134 D CA 0.016 54.010 54.000 -0.011 0.000 0.930 134 D CB 2.026 42.810 40.800 -0.028 0.000 1.161 134 D HN 0.338 nan 8.370 nan 0.000 0.447 135 E N -0.136 120.061 120.200 -0.005 0.000 2.110 135 E HA -0.244 4.106 4.350 -0.002 0.000 0.193 135 E C 1.696 178.296 176.600 -0.001 0.000 0.988 135 E CA 1.200 57.598 56.400 -0.004 0.000 0.804 135 E CB 0.169 29.865 29.700 -0.007 0.000 0.745 135 E HN 0.664 nan 8.360 nan 0.000 0.458 136 E N -0.802 119.401 120.200 0.004 0.000 2.060 136 E HA -0.097 4.252 4.350 -0.002 0.000 0.189 136 E C 1.534 178.144 176.600 0.015 0.000 0.974 136 E CA 1.598 58.002 56.400 0.007 0.000 0.808 136 E CB 0.204 29.909 29.700 0.008 0.000 0.768 136 E HN 0.264 nan 8.360 nan 0.000 0.453 137 T N -2.426 112.154 114.554 0.043 0.000 3.084 137 T HA 0.363 4.712 4.350 -0.002 0.000 0.270 137 T C 0.579 175.314 174.700 0.057 0.000 1.008 137 T CA -0.072 62.063 62.100 0.059 0.000 0.900 137 T CB 0.757 69.713 68.868 0.147 0.000 1.084 137 T HN 0.145 nan 8.240 nan 0.000 0.538 138 G N 1.507 110.335 108.800 0.046 0.000 2.539 138 G HA2 0.544 4.504 3.960 -0.002 0.000 0.258 138 G HA3 0.544 4.504 3.960 -0.002 0.000 0.258 138 G C -0.206 174.684 174.900 -0.016 0.000 1.202 138 G CA -0.078 45.046 45.100 0.039 0.000 0.851 138 G HN 0.888 nan 8.290 nan 0.000 0.556 139 V N -0.897 118.996 119.914 -0.036 0.000 3.074 139 V HA 0.978 5.097 4.120 -0.002 0.000 0.314 139 V C 0.687 176.718 176.094 -0.104 0.000 1.117 139 V CA -0.287 61.959 62.300 -0.090 0.000 1.014 139 V CB 1.393 33.132 31.823 -0.140 0.000 1.057 139 V HN 1.086 nan 8.190 nan 0.000 0.438 140 G N 0.527 109.246 108.800 -0.134 0.000 2.588 140 G HA2 0.396 4.355 3.960 -0.002 0.000 0.281 140 G HA3 0.396 4.355 3.960 -0.002 0.000 0.281 140 G C -0.282 174.513 174.900 -0.175 0.000 1.236 140 G CA -0.974 44.056 45.100 -0.117 0.000 0.969 140 G HN 0.936 nan 8.290 nan 0.000 0.504 141 K N -0.811 119.529 120.400 -0.100 0.000 2.469 141 K HA 0.016 4.335 4.320 -0.002 0.000 0.274 141 K C -0.538 176.001 176.600 -0.102 0.000 0.983 141 K CA 0.306 56.556 56.287 -0.062 0.000 0.974 141 K CB 0.702 33.208 32.500 0.011 0.000 0.913 141 K HN 0.461 nan 8.250 nan 0.000 0.493 142 W N 2.983 124.254 121.300 -0.049 0.000 2.184 142 W HA 0.128 4.786 4.660 -0.004 0.000 0.338 142 W C 0.456 176.891 176.519 -0.140 0.000 1.257 142 W CA -0.799 56.445 57.345 -0.170 0.000 1.243 142 W CB 0.221 29.459 29.460 -0.370 0.000 1.122 142 W HN 0.403 nan 8.180 nan 0.000 0.585 143 F N 0.629 120.788 119.950 0.348 0.000 2.628 143 F HA 0.072 4.599 4.527 0.001 0.000 0.362 143 F C 0.726 176.661 175.800 0.225 0.000 1.148 143 F CA -0.808 57.321 58.000 0.215 0.000 1.352 143 F CB 0.090 39.186 39.000 0.160 0.000 1.081 143 F HN 0.269 nan 8.300 nan 0.000 0.605 144 E N 2.562 122.986 120.200 0.373 0.000 2.392 144 E HA 0.203 4.552 4.350 -0.002 0.000 0.256 144 E C -2.229 174.669 176.600 0.496 0.000 1.145 144 E CA -1.692 54.890 56.400 0.304 0.000 0.929 144 E CB -0.035 29.793 29.700 0.212 0.000 0.998 144 E HN 0.405 nan 8.360 nan 0.000 0.442 145 P HA 0.013 nan 4.420 nan 0.000 0.266 145 P C -0.701 176.825 177.300 0.377 0.000 1.195 145 P CA 0.525 63.820 63.100 0.325 0.000 0.768 145 P CB 0.159 31.956 31.700 0.162 0.000 0.838 146 F N -0.077 119.959 119.950 0.144 0.000 2.685 146 F HA 0.771 5.297 4.527 -0.002 0.000 0.315 146 F C -1.035 174.788 175.800 0.038 0.000 1.126 146 F CA -1.414 56.627 58.000 0.068 0.000 0.950 146 F CB 1.620 40.616 39.000 -0.006 0.000 1.360 146 F HN 0.224 nan 8.300 nan 0.000 0.469 147 K N 1.091 121.542 120.400 0.084 0.000 2.395 147 K HA 0.861 5.180 4.320 -0.002 0.000 0.247 147 K C -1.676 174.919 176.600 -0.007 0.000 0.973 147 K CA -0.965 55.223 56.287 -0.164 0.000 0.828 147 K CB 2.660 34.976 32.500 -0.307 0.000 1.272 147 K HN 1.046 nan 8.250 nan 0.000 0.439 148 V N -1.834 118.008 119.914 -0.120 0.000 2.876 148 V HA 0.577 4.696 4.120 -0.002 0.000 0.312 148 V C -1.388 174.501 176.094 -0.341 0.000 1.085 148 V CA -0.776 61.429 62.300 -0.159 0.000 0.945 148 V CB 1.948 33.720 31.823 -0.086 0.000 1.017 148 V HN 0.885 nan 8.190 nan 0.000 0.428 149 D N 1.851 121.980 120.400 -0.451 0.000 2.481 149 D HA 0.639 5.278 4.640 -0.002 0.000 0.244 149 D C -1.621 174.350 176.300 -0.548 0.000 1.057 149 D CA 0.071 53.851 54.000 -0.367 0.000 0.848 149 D CB 2.578 43.272 40.800 -0.178 0.000 1.388 149 D HN 0.686 nan 8.370 nan 0.000 0.475 150 Y N 0.045 120.304 120.300 -0.068 0.000 2.553 150 Y HA 0.385 4.934 4.550 -0.002 0.000 0.347 150 Y C 0.199 176.161 175.900 0.103 0.000 1.019 150 Y CA -0.952 57.147 58.100 -0.001 0.000 1.032 150 Y CB 2.083 40.510 38.460 -0.055 0.000 1.284 150 Y HN -0.114 nan 8.280 nan 0.000 0.466 151 K N 2.442 123.029 120.400 0.312 0.000 2.270 151 K HA 0.709 5.028 4.320 -0.002 0.000 0.255 151 K C -1.607 175.237 176.600 0.406 0.000 0.936 151 K CA -0.736 55.722 56.287 0.285 0.000 0.809 151 K CB 2.119 34.710 32.500 0.152 0.000 1.131 151 K HN 0.573 nan 8.250 nan 0.000 0.427 152 F N -0.885 119.156 119.950 0.152 0.000 2.713 152 F HA 0.489 5.015 4.527 -0.002 0.000 0.311 152 F C -1.499 174.428 175.800 0.211 0.000 1.141 152 F CA -1.338 56.758 58.000 0.160 0.000 0.939 152 F CB 1.186 40.277 39.000 0.152 0.000 1.325 152 F HN 0.203 nan 8.300 nan 0.000 0.453 153 K N 2.114 122.638 120.400 0.206 0.000 2.253 153 K HA 0.341 4.660 4.320 -0.002 0.000 0.277 153 K C -1.758 174.997 176.600 0.258 0.000 1.053 153 K CA -0.674 55.684 56.287 0.118 0.000 0.892 153 K CB 0.614 33.193 32.500 0.131 0.000 1.102 153 K HN 0.712 nan 8.250 nan 0.000 0.469 154 Y N 3.985 124.272 120.300 -0.022 0.000 2.404 154 Y HA 0.100 4.649 4.550 -0.001 0.000 0.344 154 Y C 0.709 176.675 175.900 0.110 0.000 0.995 154 Y CA -0.150 57.977 58.100 0.045 0.000 1.201 154 Y CB 0.880 39.156 38.460 -0.306 0.000 1.151 154 Y HN 0.736 nan 8.280 nan 0.000 0.517 155 T N 1.929 116.363 114.554 -0.198 0.000 3.086 155 T HA 0.554 4.903 4.350 -0.002 0.000 0.250 155 T C 0.680 175.106 174.700 -0.457 0.000 1.074 155 T CA 0.163 62.123 62.100 -0.233 0.000 0.988 155 T CB -0.641 68.213 68.868 -0.024 0.000 0.988 155 T HN 1.283 nan 8.240 nan 0.000 0.530 156 G N 0.860 108.986 108.800 -1.123 0.000 2.555 156 G HA2 0.004 3.963 3.960 -0.002 0.000 0.686 156 G HA3 0.004 3.963 3.960 -0.002 0.000 0.686 156 G C -0.462 174.342 174.900 -0.161 0.000 1.275 156 G CA -0.760 43.926 45.100 -0.689 0.000 0.871 156 G HN 0.347 nan 8.290 nan 0.000 0.603 157 T N 3.351 117.959 114.554 0.090 0.000 2.849 157 T HA 0.363 4.712 4.350 -0.002 0.000 0.289 157 T C -1.679 173.107 174.700 0.143 0.000 1.010 157 T CA 0.680 62.895 62.100 0.191 0.000 1.161 157 T CB 0.411 69.358 68.868 0.131 0.000 0.989 157 T HN 0.536 nan 8.240 nan 0.000 0.523 158 P HA 0.240 nan 4.420 nan 0.000 0.267 158 P C -0.194 177.131 177.300 0.042 0.000 1.200 158 P CA -0.167 62.984 63.100 0.084 0.000 0.772 158 P CB 0.632 32.358 31.700 0.044 0.000 0.855 159 K N 0.000 120.408 120.400 0.014 0.000 2.780 159 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 159 K CA 0.000 56.291 56.287 0.007 0.000 0.838 159 K CB 0.000 32.502 32.500 0.003 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543