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 2w87_1_A DATA FIRST_RESID 9 DATA SEQUENCE ALLLQEAQAG FcRVDGTIDN NHTGFTGSGF ANTNNAQGAA VVWAIDATSS DATA SEQUENCE GRRTLTIRYA NGGTANRNGS LVINGGSNGN YTVSLPTTGA WTTWQTATID DATA SEQUENCE VDLVQGNNIV QLSATTAEGL PNIDSLSVVG GTVRAGNcG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.573 177.584 -0.019 0.000 1.274 9 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 9 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 10 L N 2.632 123.840 121.223 -0.024 0.000 2.281 10 L HA 0.713 5.049 4.340 -0.007 0.000 0.285 10 L C -0.767 176.085 176.870 -0.030 0.000 1.074 10 L CA -0.454 54.374 54.840 -0.019 0.000 0.817 10 L CB 0.983 43.031 42.059 -0.020 0.000 1.168 10 L HN 0.722 nan 8.230 nan 0.000 0.434 11 L N 6.768 127.983 121.223 -0.013 0.000 2.294 11 L HA 0.507 4.842 4.340 -0.007 0.000 0.283 11 L C -1.217 175.665 176.870 0.020 0.000 1.015 11 L CA -0.144 54.689 54.840 -0.011 0.000 0.831 11 L CB 0.954 43.011 42.059 -0.004 0.000 1.217 11 L HN 0.523 nan 8.230 nan 0.000 0.420 12 L N 5.437 126.672 121.223 0.020 0.000 2.265 12 L HA 0.517 4.853 4.340 -0.007 0.000 0.289 12 L C -0.115 176.883 176.870 0.213 0.000 1.033 12 L CA -0.451 54.465 54.840 0.126 0.000 0.814 12 L CB 1.096 43.237 42.059 0.138 0.000 1.203 12 L HN 0.540 nan 8.230 nan 0.000 0.423 13 Q N 3.064 122.978 119.800 0.190 0.000 2.301 13 Q HA 0.237 4.573 4.340 -0.007 0.000 0.267 13 Q C -0.343 175.663 176.000 0.010 0.000 1.035 13 Q CA -0.852 55.024 55.803 0.121 0.000 0.856 13 Q CB 2.310 31.070 28.738 0.037 0.000 1.337 13 Q HN 0.551 nan 8.270 nan 0.000 0.450 14 E N 0.099 120.094 120.200 -0.341 0.000 2.565 14 E HA -0.042 4.304 4.350 -0.007 0.000 0.268 14 E C 0.053 176.404 176.600 -0.415 0.000 1.000 14 E CA 0.843 56.682 56.400 -0.935 0.000 0.964 14 E CB 0.202 29.404 29.700 -0.830 0.000 0.955 14 E HN 0.708 nan 8.360 nan 0.000 0.459 15 A N 1.706 124.314 122.820 -0.354 0.000 2.887 15 A HA -0.195 4.120 4.320 -0.007 0.000 0.257 15 A C -0.087 177.473 177.584 -0.040 0.000 1.372 15 A CA 1.549 53.503 52.037 -0.138 0.000 0.879 15 A CB -1.482 17.429 19.000 -0.148 0.000 1.082 15 A HN 0.625 nan 8.150 nan 0.000 0.703 16 Q N -1.554 118.258 119.800 0.020 0.000 2.495 16 Q HA 0.706 5.042 4.340 -0.007 0.000 0.287 16 Q C -0.005 176.071 176.000 0.127 0.000 1.078 16 Q CA -0.039 55.803 55.803 0.065 0.000 0.793 16 Q CB 1.794 30.566 28.738 0.058 0.000 1.459 16 Q HN 1.375 nan 8.270 nan 0.000 0.422 17 A N -0.039 122.841 122.820 0.100 0.000 2.546 17 A HA 0.421 4.737 4.320 -0.007 0.000 0.243 17 A C 1.162 178.835 177.584 0.148 0.000 1.063 17 A CA 1.418 53.519 52.037 0.106 0.000 0.757 17 A CB -0.640 18.402 19.000 0.071 0.000 0.991 17 A HN 1.131 nan 8.150 nan 0.000 0.503 18 G N 0.856 109.752 108.800 0.160 0.000 2.232 18 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.226 18 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.226 18 G C 0.100 175.178 174.900 0.297 0.000 0.996 18 G CA 0.257 45.474 45.100 0.196 0.000 0.626 18 G HN 1.337 nan 8.290 nan 0.000 0.509 19 F N 1.729 121.773 119.950 0.157 0.000 2.411 19 F HA 0.581 5.100 4.527 -0.013 0.000 0.355 19 F C 1.353 177.144 175.800 -0.014 0.000 1.117 19 F CA -0.027 58.029 58.000 0.093 0.000 1.139 19 F CB 1.095 40.144 39.000 0.082 0.000 1.120 19 F HN 0.065 nan 8.300 nan 0.000 0.493 20 c N 4.304 122.600 118.600 -0.507 0.000 2.469 20 c HA 0.384 4.950 4.570 -0.007 0.000 0.309 20 c C 0.477 174.379 174.090 -0.313 0.000 1.385 20 c CA -0.283 55.872 56.329 -0.290 0.000 1.890 20 c CB -0.227 42.140 42.510 -0.239 0.000 2.245 20 c HN 0.831 nan 8.230 nan 0.000 0.530 21 R N -0.597 119.526 120.500 -0.628 0.000 2.664 21 R HA 0.514 4.850 4.340 -0.007 0.000 0.260 21 R C -2.393 173.667 176.300 -0.401 0.000 1.062 21 R CA -0.144 55.755 56.100 -0.334 0.000 0.902 21 R CB 1.541 31.705 30.300 -0.228 0.000 1.258 21 R HN 0.045 nan 8.270 nan 0.000 0.465 22 V N 2.967 122.824 119.914 -0.094 0.000 2.638 22 V HA 0.407 4.523 4.120 -0.007 0.000 0.306 22 V C -1.288 174.786 176.094 -0.034 0.000 1.052 22 V CA -0.670 61.600 62.300 -0.050 0.000 0.885 22 V CB 2.033 33.919 31.823 0.106 0.000 0.999 22 V HN 0.775 nan 8.190 nan 0.000 0.424 23 D N 6.120 126.492 120.400 -0.046 0.000 2.470 23 D HA 0.564 5.200 4.640 -0.007 0.000 0.226 23 D C 0.559 176.856 176.300 -0.006 0.000 1.196 23 D CA 1.325 55.309 54.000 -0.027 0.000 0.979 23 D CB 0.930 41.712 40.800 -0.030 0.000 1.059 23 D HN 1.096 nan 8.370 nan 0.000 0.515 24 G N 1.266 110.064 108.800 -0.003 0.000 2.384 24 G HA2 0.119 4.075 3.960 -0.007 0.000 0.150 24 G HA3 0.119 4.075 3.960 -0.007 0.000 0.150 24 G C -0.697 174.200 174.900 -0.005 0.000 1.269 24 G CA -0.123 44.979 45.100 0.003 0.000 1.094 24 G HN 0.441 nan 8.290 nan 0.000 0.467 25 T N -1.472 113.077 114.554 -0.009 0.000 2.883 25 T HA 0.714 5.060 4.350 -0.007 0.000 0.296 25 T C -0.661 173.996 174.700 -0.072 0.000 1.117 25 T CA -0.804 61.269 62.100 -0.046 0.000 1.006 25 T CB 2.090 70.913 68.868 -0.074 0.000 1.191 25 T HN 0.778 nan 8.240 nan 0.000 0.508 26 I N 2.482 122.970 120.570 -0.138 0.000 2.315 26 I HA 0.464 4.629 4.170 -0.007 0.000 0.291 26 I C -0.561 175.323 176.117 -0.389 0.000 1.006 26 I CA -0.208 60.938 61.300 -0.256 0.000 1.265 26 I CB 0.793 38.629 38.000 -0.274 0.000 1.387 26 I HN 0.711 nan 8.210 nan 0.000 0.475 27 D N 5.016 125.007 120.400 -0.682 0.000 2.450 27 D HA 0.436 5.071 4.640 -0.007 0.000 0.238 27 D C 0.303 175.809 176.300 -1.324 0.000 1.020 27 D CA -0.228 53.271 54.000 -0.834 0.000 1.010 27 D CB 1.588 41.969 40.800 -0.697 0.000 1.342 27 D HN 0.547 nan 8.370 nan 0.000 0.530 28 N N -0.621 117.596 118.700 -0.805 0.000 2.261 28 N HA -0.056 4.680 4.740 -0.007 0.000 0.241 28 N C -0.419 175.121 175.510 0.050 0.000 1.374 28 N CA -0.350 52.362 53.050 -0.563 0.000 0.802 28 N CB -0.428 37.788 38.487 -0.451 0.000 1.339 28 N HN 0.200 nan 8.380 nan 0.000 0.498 29 N N -0.056 118.669 118.700 0.042 0.000 2.268 29 N HA -0.010 4.726 4.740 -0.007 0.000 0.204 29 N C -0.762 174.730 175.510 -0.031 0.000 1.124 29 N CA 0.135 53.183 53.050 -0.004 0.000 0.838 29 N CB -0.249 38.133 38.487 -0.176 0.000 0.994 29 N HN 0.258 nan 8.380 nan 0.000 0.489 30 H N 0.323 119.740 119.070 0.578 0.000 2.600 30 H HA 0.258 4.810 4.556 -0.007 0.000 0.357 30 H C 0.098 175.806 175.328 0.632 0.000 1.106 30 H CA -0.604 55.730 56.048 0.476 0.000 1.193 30 H CB 1.867 31.830 29.762 0.335 0.000 1.594 30 H HN 0.107 nan 8.280 nan 0.000 0.526 31 T N -1.072 113.795 114.554 0.522 0.000 2.860 31 T HA 0.392 4.737 4.350 -0.007 0.000 0.299 31 T C 1.281 176.236 174.700 0.425 0.000 1.045 31 T CA 0.404 62.698 62.100 0.324 0.000 1.071 31 T CB 1.012 69.979 68.868 0.165 0.000 0.985 31 T HN 0.867 nan 8.240 nan 0.000 0.537 32 G N 0.734 109.533 108.800 -0.002 0.000 2.201 32 G HA2 -0.131 3.824 3.960 -0.007 0.000 0.212 32 G HA3 -0.131 3.824 3.960 -0.007 0.000 0.212 32 G C -0.055 174.412 174.900 -0.722 0.000 0.994 32 G CA -0.197 44.851 45.100 -0.087 0.000 0.644 32 G HN 1.118 nan 8.290 nan 0.000 0.508 33 F N 2.114 121.754 119.950 -0.516 0.000 2.390 33 F HA 0.776 5.301 4.527 -0.004 0.000 0.307 33 F C 0.705 176.290 175.800 -0.358 0.000 1.227 33 F CA -0.193 57.356 58.000 -0.751 0.000 1.179 33 F CB 0.031 38.894 39.000 -0.228 0.000 1.280 33 F HN 0.324 nan 8.300 nan 0.000 0.548 34 T N -2.183 112.373 114.554 0.003 0.000 2.930 34 T HA 0.731 5.076 4.350 -0.007 0.000 0.290 34 T C 0.139 174.945 174.700 0.177 0.000 1.052 34 T CA -0.331 61.782 62.100 0.021 0.000 1.017 34 T CB 0.941 69.772 68.868 -0.062 0.000 1.137 34 T HN 1.975 nan 8.240 nan 0.000 0.511 35 G N 1.357 110.223 108.800 0.110 0.000 2.569 35 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.259 35 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.259 35 G C 0.855 175.846 174.900 0.153 0.000 1.263 35 G CA 0.703 45.858 45.100 0.090 0.000 0.928 35 G HN 2.014 nan 8.290 nan 0.000 0.572 36 S N -0.136 115.575 115.700 0.019 0.000 2.593 36 S HA 0.535 5.001 4.470 -0.007 0.000 0.217 36 S C 1.309 175.726 174.600 -0.305 0.000 0.966 36 S CA 1.129 59.306 58.200 -0.039 0.000 0.914 36 S CB 0.336 63.481 63.200 -0.092 0.000 0.776 36 S HN 2.563 nan 8.310 nan 0.000 0.523 37 G N 0.817 109.332 108.800 -0.475 0.000 2.452 37 G HA2 0.429 4.385 3.960 -0.007 0.000 0.224 37 G HA3 0.429 4.385 3.960 -0.007 0.000 0.224 37 G C -1.650 172.973 174.900 -0.463 0.000 1.208 37 G CA -0.406 44.070 45.100 -1.040 0.000 0.946 37 G HN 0.720 nan 8.290 nan 0.000 0.481 38 F N -1.293 118.474 119.950 -0.305 0.000 2.654 38 F HA 0.883 5.408 4.527 -0.004 0.000 0.308 38 F C -0.109 175.708 175.800 0.027 0.000 1.108 38 F CA -1.274 56.722 58.000 -0.006 0.000 0.957 38 F CB 1.399 40.567 39.000 0.279 0.000 1.309 38 F HN 1.067 nan 8.300 nan 0.000 0.446 39 A N 2.178 125.209 122.820 0.352 0.000 2.320 39 A HA 0.506 4.821 4.320 -0.007 0.000 0.287 39 A C -0.700 177.099 177.584 0.359 0.000 1.181 39 A CA -0.429 51.769 52.037 0.268 0.000 0.831 39 A CB 0.067 19.273 19.000 0.344 0.000 1.102 39 A HN 0.724 nan 8.150 nan 0.000 0.513 40 N N 2.462 121.300 118.700 0.230 0.000 2.564 40 N HA 0.276 5.012 4.740 -0.007 0.000 0.248 40 N C -0.097 175.478 175.510 0.107 0.000 0.986 40 N CA -0.107 53.069 53.050 0.211 0.000 0.921 40 N CB 0.915 39.508 38.487 0.178 0.000 1.136 40 N HN 0.678 nan 8.380 nan 0.000 0.509 41 T N 1.393 116.011 114.554 0.107 0.000 2.926 41 T HA 0.215 4.561 4.350 -0.007 0.000 0.307 41 T C 0.586 175.309 174.700 0.039 0.000 1.059 41 T CA -0.630 61.507 62.100 0.062 0.000 1.122 41 T CB 0.256 69.161 68.868 0.061 0.000 0.972 41 T HN 0.355 nan 8.240 nan 0.000 0.545 42 N N 2.423 121.136 118.700 0.022 0.000 2.237 42 N HA -0.063 4.672 4.740 -0.007 0.000 0.245 42 N C -0.207 175.317 175.510 0.024 0.000 1.239 42 N CA 0.252 53.311 53.050 0.014 0.000 0.842 42 N CB -0.229 38.262 38.487 0.007 0.000 1.089 42 N HN 0.596 nan 8.380 nan 0.000 0.454 43 N N 0.635 119.348 118.700 0.022 0.000 2.807 43 N HA 0.417 5.152 4.740 -0.007 0.000 0.259 43 N C -0.809 174.718 175.510 0.027 0.000 1.149 43 N CA -0.172 52.898 53.050 0.033 0.000 1.042 43 N CB 0.326 38.835 38.487 0.036 0.000 1.367 43 N HN 0.529 nan 8.380 nan 0.000 0.516 44 A N 0.705 123.540 122.820 0.026 0.000 2.574 44 A HA 0.377 4.693 4.320 -0.007 0.000 0.297 44 A C -0.640 176.956 177.584 0.019 0.000 1.062 44 A CA -0.791 51.257 52.037 0.019 0.000 0.686 44 A CB 1.190 20.197 19.000 0.012 0.000 1.285 44 A HN 0.398 nan 8.150 nan 0.000 0.403 45 Q N 0.332 120.142 119.800 0.017 0.000 2.330 45 Q HA 0.384 4.720 4.340 -0.007 0.000 0.279 45 Q C 1.282 177.289 176.000 0.011 0.000 1.024 45 Q CA 1.852 57.665 55.803 0.015 0.000 0.900 45 Q CB 0.365 29.110 28.738 0.013 0.000 1.221 45 Q HN 2.227 nan 8.270 nan 0.000 0.396 46 G N 2.134 110.941 108.800 0.011 0.000 2.225 46 G HA2 -0.331 3.624 3.960 -0.007 0.000 0.254 46 G HA3 -0.331 3.624 3.960 -0.007 0.000 0.254 46 G C 0.195 175.096 174.900 0.001 0.000 0.988 46 G CA 0.038 45.141 45.100 0.006 0.000 0.625 46 G HN 1.041 nan 8.290 nan 0.000 0.527 47 A N 0.304 123.127 122.820 0.005 0.000 2.546 47 A HA 0.708 5.023 4.320 -0.007 0.000 0.243 47 A C 0.786 178.366 177.584 -0.006 0.000 1.063 47 A CA 1.615 53.651 52.037 -0.000 0.000 0.757 47 A CB 0.280 19.286 19.000 0.010 0.000 0.991 47 A HN 2.174 nan 8.150 nan 0.000 0.503 48 A N 2.175 124.974 122.820 -0.034 0.000 2.384 48 A HA 0.742 5.058 4.320 -0.007 0.000 0.312 48 A C -0.651 176.850 177.584 -0.137 0.000 1.113 48 A CA -0.532 51.464 52.037 -0.068 0.000 0.779 48 A CB 1.455 20.408 19.000 -0.079 0.000 1.307 48 A HN 1.188 nan 8.150 nan 0.000 0.436 49 V N 0.706 120.482 119.914 -0.231 0.000 2.555 49 V HA 0.614 4.729 4.120 -0.007 0.000 0.302 49 V C -0.644 174.963 176.094 -0.812 0.000 1.038 49 V CA -0.487 61.493 62.300 -0.532 0.000 0.887 49 V CB 1.544 33.055 31.823 -0.520 0.000 0.991 49 V HN 0.679 nan 8.190 nan 0.000 0.434 50 V N 3.228 122.525 119.914 -1.028 0.000 2.588 50 V HA 0.582 4.697 4.120 -0.007 0.000 0.304 50 V C -0.907 174.622 176.094 -0.942 0.000 1.042 50 V CA -0.588 61.264 62.300 -0.747 0.000 0.877 50 V CB 2.125 33.712 31.823 -0.393 0.000 0.996 50 V HN 0.836 nan 8.190 nan 0.000 0.425 51 W N 1.699 122.874 121.300 -0.208 0.000 2.850 51 W HA 0.863 5.521 4.660 -0.002 0.000 0.349 51 W C -0.293 176.179 176.519 -0.078 0.000 1.133 51 W CA -1.005 56.251 57.345 -0.147 0.000 1.117 51 W CB 2.498 31.921 29.460 -0.062 0.000 1.442 51 W HN 0.625 nan 8.180 nan 0.000 0.575 52 A N 1.927 124.873 122.820 0.210 0.000 2.381 52 A HA 0.827 5.143 4.320 -0.007 0.000 0.299 52 A C -1.388 176.260 177.584 0.107 0.000 1.049 52 A CA -0.602 51.506 52.037 0.118 0.000 0.715 52 A CB 1.089 20.129 19.000 0.068 0.000 1.222 52 A HN 0.506 nan 8.150 nan 0.000 0.428 53 I N 2.021 122.636 120.570 0.074 0.000 2.498 53 I HA 0.303 4.469 4.170 -0.007 0.000 0.290 53 I C -0.739 175.399 176.117 0.034 0.000 1.032 53 I CA -0.435 60.893 61.300 0.047 0.000 1.073 53 I CB 2.147 40.160 38.000 0.023 0.000 1.251 53 I HN 0.683 nan 8.210 nan 0.000 0.426 54 D N 5.752 126.169 120.400 0.028 0.000 2.232 54 D HA 0.568 5.203 4.640 -0.007 0.000 0.242 54 D C -0.990 175.319 176.300 0.015 0.000 1.093 54 D CA -0.188 53.825 54.000 0.022 0.000 0.845 54 D CB 1.956 42.769 40.800 0.022 0.000 1.124 54 D HN 0.634 nan 8.370 nan 0.000 0.467 55 A N 2.634 125.462 122.820 0.013 0.000 2.331 55 A HA 0.382 4.698 4.320 -0.007 0.000 0.320 55 A C 1.026 178.616 177.584 0.009 0.000 1.138 55 A CA -0.514 51.528 52.037 0.009 0.000 0.790 55 A CB 1.217 20.221 19.000 0.007 0.000 1.206 55 A HN 0.627 nan 8.150 nan 0.000 0.470 56 T N -0.729 113.830 114.554 0.007 0.000 2.995 56 T HA 0.130 4.476 4.350 -0.007 0.000 0.269 56 T C 0.761 175.466 174.700 0.007 0.000 1.091 56 T CA 1.369 63.473 62.100 0.007 0.000 1.128 56 T CB -0.139 68.733 68.868 0.006 0.000 0.891 56 T HN 0.463 nan 8.240 nan 0.000 0.492 57 S N 0.755 116.459 115.700 0.007 0.000 2.564 57 S HA 0.606 5.072 4.470 -0.007 0.000 0.274 57 S C -0.429 174.176 174.600 0.009 0.000 1.124 57 S CA -0.871 57.334 58.200 0.007 0.000 0.869 57 S CB 2.128 65.332 63.200 0.006 0.000 1.105 57 S HN 0.692 nan 8.310 nan 0.000 0.472 58 S N 1.010 116.716 115.700 0.011 0.000 2.585 58 S HA 0.812 5.277 4.470 -0.007 0.000 0.273 58 S C 0.433 175.041 174.600 0.012 0.000 1.339 58 S CA 0.138 58.346 58.200 0.014 0.000 1.028 58 S CB 0.686 63.896 63.200 0.017 0.000 0.906 58 S HN 1.529 nan 8.310 nan 0.000 0.528 59 G N 0.074 108.883 108.800 0.014 0.000 2.352 59 G HA2 0.351 4.307 3.960 -0.007 0.000 0.302 59 G HA3 0.351 4.307 3.960 -0.007 0.000 0.302 59 G C -1.045 173.860 174.900 0.008 0.000 1.370 59 G CA -0.792 44.316 45.100 0.012 0.000 0.918 59 G HN 0.843 nan 8.290 nan 0.000 0.610 60 R N -0.068 120.436 120.500 0.007 0.000 2.442 60 R HA 0.694 5.030 4.340 -0.007 0.000 0.291 60 R C 0.050 176.339 176.300 -0.018 0.000 1.069 60 R CA 0.067 56.167 56.100 -0.001 0.000 1.022 60 R CB 0.413 30.716 30.300 0.005 0.000 0.976 60 R HN 0.713 nan 8.270 nan 0.000 0.443 61 R N 1.271 121.748 120.500 -0.038 0.000 2.803 61 R HA 0.482 4.817 4.340 -0.007 0.000 0.276 61 R C -0.558 175.699 176.300 -0.071 0.000 0.978 61 R CA -0.490 55.579 56.100 -0.051 0.000 0.939 61 R CB 2.115 32.378 30.300 -0.061 0.000 1.179 61 R HN 0.753 nan 8.270 nan 0.000 0.472 62 T N 2.903 117.418 114.554 -0.064 0.000 2.744 62 T HA 0.453 4.799 4.350 -0.007 0.000 0.291 62 T C -0.242 174.404 174.700 -0.090 0.000 0.957 62 T CA -0.525 61.533 62.100 -0.071 0.000 1.002 62 T CB 0.297 69.136 68.868 -0.047 0.000 0.919 62 T HN 0.123 nan 8.240 nan 0.000 0.468 63 L N 3.483 124.636 121.223 -0.116 0.000 2.295 63 L HA 0.491 4.826 4.340 -0.007 0.000 0.285 63 L C 0.278 177.085 176.870 -0.105 0.000 1.035 63 L CA -0.670 54.085 54.840 -0.141 0.000 0.806 63 L CB 1.391 43.338 42.059 -0.186 0.000 1.214 63 L HN 0.569 nan 8.230 nan 0.000 0.426 64 T N 4.423 118.918 114.554 -0.098 0.000 2.815 64 T HA 0.547 4.892 4.350 -0.007 0.000 0.289 64 T C -0.132 174.542 174.700 -0.042 0.000 1.000 64 T CA -0.265 61.808 62.100 -0.045 0.000 0.958 64 T CB 1.116 69.970 68.868 -0.024 0.000 0.944 64 T HN 0.278 nan 8.240 nan 0.000 0.442 65 I N 3.192 123.775 120.570 0.023 0.000 2.339 65 I HA 0.438 4.603 4.170 -0.007 0.000 0.290 65 I C 0.470 176.742 176.117 0.258 0.000 0.994 65 I CA -0.762 60.594 61.300 0.093 0.000 1.191 65 I CB 1.287 39.343 38.000 0.094 0.000 1.343 65 I HN 0.284 nan 8.210 nan 0.000 0.458 66 R N 7.033 127.691 120.500 0.263 0.000 2.312 66 R HA 0.521 4.857 4.340 -0.007 0.000 0.311 66 R C -1.545 175.072 176.300 0.529 0.000 1.004 66 R CA -0.335 55.955 56.100 0.317 0.000 0.902 66 R CB 0.931 31.336 30.300 0.175 0.000 1.073 66 R HN 0.624 nan 8.270 nan 0.000 0.457 67 Y N 0.398 120.949 120.300 0.417 0.000 2.638 67 Y HA 0.763 5.308 4.550 -0.008 0.000 0.335 67 Y C -1.890 174.109 175.900 0.165 0.000 1.155 67 Y CA -1.299 57.040 58.100 0.399 0.000 1.046 67 Y CB 1.276 39.867 38.460 0.219 0.000 1.303 67 Y HN 0.581 nan 8.280 nan 0.000 0.460 68 A N 2.446 125.143 122.820 -0.205 0.000 2.371 68 A HA 0.649 4.965 4.320 -0.007 0.000 0.311 68 A C -1.669 175.774 177.584 -0.235 0.000 1.068 68 A CA -0.746 50.889 52.037 -0.670 0.000 0.744 68 A CB 1.298 19.384 19.000 -1.523 0.000 1.239 68 A HN 0.744 nan 8.150 nan 0.000 0.435 69 N N 1.766 120.218 118.700 -0.413 0.000 2.609 69 N HA 0.332 5.068 4.740 -0.007 0.000 0.268 69 N C 0.433 175.336 175.510 -1.013 0.000 1.106 69 N CA 0.252 52.986 53.050 -0.526 0.000 0.823 69 N CB 1.388 39.825 38.487 -0.082 0.000 1.263 69 N HN 0.674 nan 8.380 nan 0.000 0.533 70 G N 0.647 108.109 108.800 -2.229 0.000 3.141 70 G HA2 0.211 4.166 3.960 -0.007 0.000 0.218 70 G HA3 0.211 4.166 3.960 -0.007 0.000 0.218 70 G C 0.675 174.943 174.900 -1.052 0.000 1.170 70 G CA 0.062 44.028 45.100 -1.890 0.000 0.769 70 G HN 0.537 nan 8.290 nan 0.000 0.546 71 G N -1.296 107.074 108.800 -0.716 0.000 2.563 71 G HA2 0.432 4.387 3.960 -0.007 0.000 0.283 71 G HA3 0.432 4.387 3.960 -0.007 0.000 0.283 71 G C 0.960 175.756 174.900 -0.173 0.000 1.309 71 G CA 0.442 45.426 45.100 -0.193 0.000 1.022 71 G HN 0.208 nan 8.290 nan 0.000 0.501 72 T N -1.667 112.843 114.554 -0.074 0.000 3.086 72 T HA 0.670 5.016 4.350 -0.007 0.000 0.250 72 T C 0.696 175.367 174.700 -0.049 0.000 1.074 72 T CA 1.280 63.341 62.100 -0.064 0.000 0.988 72 T CB -0.047 68.802 68.868 -0.031 0.000 0.988 72 T HN 1.116 nan 8.240 nan 0.000 0.530 73 A N 0.572 123.369 122.820 -0.040 0.000 2.515 73 A HA 0.672 4.988 4.320 -0.007 0.000 0.296 73 A C -0.853 176.717 177.584 -0.023 0.000 1.094 73 A CA -0.818 51.205 52.037 -0.023 0.000 0.718 73 A CB 0.703 19.700 19.000 -0.006 0.000 1.307 73 A HN 0.169 nan 8.150 nan 0.000 0.408 74 N N 0.380 119.070 118.700 -0.016 0.000 2.345 74 N HA 0.197 4.932 4.740 -0.007 0.000 0.243 74 N C -0.119 175.387 175.510 -0.007 0.000 1.246 74 N CA 0.694 53.736 53.050 -0.014 0.000 0.863 74 N CB 0.184 38.664 38.487 -0.013 0.000 1.096 74 N HN 0.508 nan 8.380 nan 0.000 0.446 75 R N 1.606 122.098 120.500 -0.014 0.000 2.835 75 R HA 0.248 4.583 4.340 -0.007 0.000 0.290 75 R C -0.740 175.545 176.300 -0.024 0.000 1.410 75 R CA -0.763 55.338 56.100 0.001 0.000 1.590 75 R CB 0.037 30.357 30.300 0.034 0.000 1.288 75 R HN 0.509 nan 8.270 nan 0.000 0.637 76 N N 0.683 119.369 118.700 -0.024 0.000 2.374 76 N HA 0.086 4.821 4.740 -0.007 0.000 0.241 76 N C 0.385 175.888 175.510 -0.011 0.000 1.262 76 N CA 0.625 53.656 53.050 -0.030 0.000 0.880 76 N CB 0.820 39.298 38.487 -0.015 0.000 1.105 76 N HN 0.446 nan 8.380 nan 0.000 0.438 77 G N -1.312 107.484 108.800 -0.008 0.000 2.481 77 G HA2 0.493 4.449 3.960 -0.007 0.000 0.315 77 G HA3 0.493 4.449 3.960 -0.007 0.000 0.315 77 G C -0.844 174.079 174.900 0.039 0.000 1.231 77 G CA -0.620 44.492 45.100 0.021 0.000 0.968 77 G HN 0.526 nan 8.290 nan 0.000 0.482 78 S N 0.076 115.805 115.700 0.049 0.000 2.480 78 S HA 0.639 5.105 4.470 -0.007 0.000 0.286 78 S C -0.508 174.148 174.600 0.093 0.000 1.180 78 S CA -0.694 57.545 58.200 0.064 0.000 1.075 78 S CB 1.529 64.757 63.200 0.046 0.000 0.996 78 S HN 0.705 nan 8.310 nan 0.000 0.487 79 L N 4.160 125.463 121.223 0.134 0.000 2.343 79 L HA 0.740 5.075 4.340 -0.007 0.000 0.278 79 L C -1.467 175.529 176.870 0.210 0.000 0.996 79 L CA -0.577 54.361 54.840 0.162 0.000 0.831 79 L CB 1.364 43.508 42.059 0.142 0.000 1.232 79 L HN 0.671 nan 8.230 nan 0.000 0.413 80 V N 5.713 125.724 119.914 0.161 0.000 2.769 80 V HA 0.501 4.616 4.120 -0.007 0.000 0.312 80 V C -0.077 176.102 176.094 0.140 0.000 1.061 80 V CA -0.555 61.834 62.300 0.148 0.000 0.931 80 V CB 2.179 34.051 31.823 0.083 0.000 1.010 80 V HN 0.568 nan 8.190 nan 0.000 0.433 81 I N 3.608 124.265 120.570 0.144 0.000 2.354 81 I HA 0.434 4.600 4.170 -0.007 0.000 0.292 81 I C 0.053 176.215 176.117 0.075 0.000 0.989 81 I CA -0.551 60.817 61.300 0.113 0.000 1.188 81 I CB 1.342 39.422 38.000 0.134 0.000 1.342 81 I HN 0.691 nan 8.210 nan 0.000 0.457 82 N N 5.085 123.819 118.700 0.057 0.000 2.725 82 N HA -0.182 4.554 4.740 -0.007 0.000 0.251 82 N C 0.817 176.345 175.510 0.030 0.000 1.031 82 N CA 1.270 54.343 53.050 0.038 0.000 0.720 82 N CB -1.041 37.467 38.487 0.035 0.000 0.930 82 N HN 1.156 nan 8.380 nan 0.000 0.543 83 G N -1.752 107.066 108.800 0.030 0.000 2.198 83 G HA2 -0.006 3.949 3.960 -0.007 0.000 0.260 83 G HA3 -0.006 3.949 3.960 -0.007 0.000 0.260 83 G C 1.212 176.124 174.900 0.020 0.000 1.025 83 G CA 1.215 46.327 45.100 0.019 0.000 0.769 83 G HN 1.714 nan 8.290 nan 0.000 0.507 84 G N -1.945 106.872 108.800 0.030 0.000 2.217 84 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.246 84 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.246 84 G C 1.489 176.396 174.900 0.012 0.000 0.990 84 G CA 1.198 46.310 45.100 0.020 0.000 0.627 84 G HN 1.495 nan 8.290 nan 0.000 0.522 85 S N 0.085 115.794 115.700 0.016 0.000 2.423 85 S HA -0.027 4.439 4.470 -0.007 0.000 0.231 85 S C 1.496 176.106 174.600 0.017 0.000 1.014 85 S CA 1.610 59.818 58.200 0.012 0.000 0.965 85 S CB -0.203 63.005 63.200 0.013 0.000 0.785 85 S HN 0.720 nan 8.310 nan 0.000 0.495 86 N N 0.155 118.874 118.700 0.032 0.000 2.235 86 N HA 0.435 5.170 4.740 -0.007 0.000 0.231 86 N C -0.128 175.425 175.510 0.072 0.000 1.177 86 N CA -0.031 53.046 53.050 0.046 0.000 0.874 86 N CB 1.467 39.986 38.487 0.054 0.000 1.097 86 N HN 0.321 nan 8.380 nan 0.000 0.518 87 G N 0.604 109.430 108.800 0.043 0.000 2.306 87 G HA2 -0.031 3.925 3.960 -0.007 0.000 0.340 87 G HA3 -0.031 3.925 3.960 -0.007 0.000 0.340 87 G C -2.123 172.760 174.900 -0.028 0.000 1.630 87 G CA -0.961 44.138 45.100 -0.002 0.000 0.937 87 G HN 0.066 nan 8.290 nan 0.000 0.693 88 N N 0.796 119.334 118.700 -0.271 0.000 2.461 88 N HA 0.572 5.308 4.740 -0.007 0.000 0.284 88 N C -1.409 173.906 175.510 -0.324 0.000 1.049 88 N CA -0.333 52.620 53.050 -0.160 0.000 0.889 88 N CB 2.141 40.567 38.487 -0.102 0.000 1.365 88 N HN 0.458 nan 8.380 nan 0.000 0.499 89 Y N -0.187 120.121 120.300 0.014 0.000 2.602 89 Y HA 0.430 4.975 4.550 -0.008 0.000 0.342 89 Y C 0.666 176.572 175.900 0.011 0.000 1.029 89 Y CA -0.831 57.276 58.100 0.012 0.000 1.080 89 Y CB 1.906 40.374 38.460 0.013 0.000 1.284 89 Y HN 0.308 nan 8.280 nan 0.000 0.485 90 T N -0.956 113.705 114.554 0.179 0.000 2.829 90 T HA 0.761 5.106 4.350 -0.007 0.000 0.280 90 T C -1.266 173.482 174.700 0.080 0.000 0.999 90 T CA -0.750 61.408 62.100 0.096 0.000 0.983 90 T CB 1.136 70.038 68.868 0.055 0.000 0.968 90 T HN 0.354 nan 8.240 nan 0.000 0.446 91 V N 2.893 122.833 119.914 0.043 0.000 2.444 91 V HA 0.460 4.576 4.120 -0.007 0.000 0.294 91 V C 0.134 176.211 176.094 -0.029 0.000 1.022 91 V CA -0.849 61.455 62.300 0.007 0.000 0.850 91 V CB 1.766 33.587 31.823 -0.003 0.000 0.992 91 V HN 1.092 nan 8.190 nan 0.000 0.426 92 S N 6.142 121.822 115.700 -0.032 0.000 2.489 92 S HA 0.623 5.088 4.470 -0.007 0.000 0.277 92 S C -0.171 174.362 174.600 -0.112 0.000 1.230 92 S CA -0.354 57.819 58.200 -0.045 0.000 1.053 92 S CB 0.434 63.627 63.200 -0.011 0.000 0.955 92 S HN 0.567 nan 8.310 nan 0.000 0.488 93 L N 5.201 126.334 121.223 -0.150 0.000 2.488 93 L HA 0.332 4.668 4.340 -0.007 0.000 0.250 93 L C -2.361 174.455 176.870 -0.090 0.000 1.280 93 L CA -1.771 52.879 54.840 -0.318 0.000 0.929 93 L CB 1.275 43.062 42.059 -0.453 0.000 1.200 93 L HN 0.384 nan 8.230 nan 0.000 0.495 94 P HA 0.088 nan 4.420 nan 0.000 0.273 94 P C 0.091 177.441 177.300 0.083 0.000 1.250 94 P CA -0.142 62.989 63.100 0.051 0.000 0.793 94 P CB 0.376 32.106 31.700 0.050 0.000 1.011 95 T N -2.820 111.728 114.554 -0.010 0.000 2.937 95 T HA 0.092 4.437 4.350 -0.007 0.000 0.316 95 T C 1.197 175.836 174.700 -0.101 0.000 1.079 95 T CA 0.393 62.439 62.100 -0.091 0.000 1.131 95 T CB -0.682 68.106 68.868 -0.134 0.000 1.000 95 T HN 0.592 nan 8.240 nan 0.000 0.549 96 T N -2.025 112.400 114.554 -0.214 0.000 3.040 96 T HA 0.473 4.819 4.350 -0.007 0.000 0.250 96 T C 1.738 176.278 174.700 -0.267 0.000 1.058 96 T CA 0.356 62.300 62.100 -0.260 0.000 0.988 96 T CB -0.203 68.428 68.868 -0.395 0.000 0.993 96 T HN 1.669 nan 8.240 nan 0.000 0.519 97 G N 0.853 109.477 108.800 -0.293 0.000 2.213 97 G HA2 0.212 4.168 3.960 -0.007 0.000 0.236 97 G HA3 0.212 4.168 3.960 -0.007 0.000 0.236 97 G C 0.234 174.947 174.900 -0.312 0.000 0.991 97 G CA -0.296 44.651 45.100 -0.255 0.000 0.629 97 G HN 1.606 nan 8.290 nan 0.000 0.517 98 A N -2.013 120.543 122.820 -0.441 0.000 2.583 98 A HA 0.559 4.875 4.320 -0.007 0.000 0.292 98 A C -0.082 177.117 177.584 -0.641 0.000 1.045 98 A CA 0.285 52.042 52.037 -0.467 0.000 0.672 98 A CB -0.405 18.442 19.000 -0.255 0.000 1.283 98 A HN 0.727 nan 8.150 nan 0.000 0.419 99 W N 0.654 121.681 121.300 -0.456 0.000 2.699 99 W HA -0.002 4.655 4.660 -0.004 0.000 0.249 99 W C 1.960 178.032 176.519 -0.746 0.000 1.280 99 W CA 1.490 58.391 57.345 -0.741 0.000 1.345 99 W CB 0.301 29.055 29.460 -1.177 0.000 1.128 99 W HN 0.839 nan 8.180 nan 0.000 0.642 100 T N -4.654 109.731 114.554 -0.281 0.000 3.069 100 T HA 0.142 4.488 4.350 -0.007 0.000 0.252 100 T C 0.527 175.110 174.700 -0.194 0.000 1.053 100 T CA 0.018 62.054 62.100 -0.106 0.000 0.964 100 T CB -0.003 68.905 68.868 0.066 0.000 1.005 100 T HN -0.290 nan 8.240 nan 0.000 0.532 101 T N 2.684 116.986 114.554 -0.419 0.000 2.758 101 T HA 0.482 4.828 4.350 -0.007 0.000 0.285 101 T C -1.266 173.120 174.700 -0.524 0.000 0.981 101 T CA -0.631 61.287 62.100 -0.304 0.000 0.965 101 T CB 0.483 69.206 68.868 -0.243 0.000 0.927 101 T HN 0.381 nan 8.240 nan 0.000 0.448 102 W N 2.544 123.745 121.300 -0.166 0.000 2.551 102 W HA 0.626 5.281 4.660 -0.009 0.000 0.330 102 W C 0.346 176.700 176.519 -0.275 0.000 1.063 102 W CA -0.773 56.440 57.345 -0.220 0.000 1.222 102 W CB 1.040 30.432 29.460 -0.113 0.000 1.349 102 W HN 0.332 nan 8.180 nan 0.000 0.536 103 Q N 0.684 120.322 119.800 -0.269 0.000 2.683 103 Q HA 0.574 4.909 4.340 -0.007 0.000 0.302 103 Q C -0.433 175.459 176.000 -0.180 0.000 1.042 103 Q CA -0.847 54.799 55.803 -0.262 0.000 0.773 103 Q CB 1.718 30.241 28.738 -0.358 0.000 1.508 103 Q HN 0.523 nan 8.270 nan 0.000 0.459 104 T N -2.555 112.014 114.554 0.025 0.000 2.908 104 T HA 0.910 5.256 4.350 -0.007 0.000 0.290 104 T C -0.732 174.153 174.700 0.309 0.000 1.034 104 T CA -0.809 61.408 62.100 0.194 0.000 1.010 104 T CB 1.815 70.750 68.868 0.111 0.000 1.068 104 T HN 0.616 nan 8.240 nan 0.000 0.481 105 A N 1.253 124.263 122.820 0.316 0.000 2.365 105 A HA 0.815 5.131 4.320 -0.007 0.000 0.318 105 A C -0.040 177.591 177.584 0.077 0.000 1.091 105 A CA -0.851 51.288 52.037 0.169 0.000 0.763 105 A CB 1.794 20.837 19.000 0.072 0.000 1.248 105 A HN 1.011 nan 8.150 nan 0.000 0.442 106 T N 1.506 116.084 114.554 0.040 0.000 2.861 106 T HA 0.658 5.003 4.350 -0.007 0.000 0.287 106 T C -1.177 173.514 174.700 -0.015 0.000 1.003 106 T CA -0.312 61.789 62.100 0.003 0.000 0.977 106 T CB 0.479 69.349 68.868 0.004 0.000 0.996 106 T HN 0.805 nan 8.240 nan 0.000 0.448 107 I N 3.109 123.648 120.570 -0.052 0.000 2.619 107 I HA 0.483 4.649 4.170 -0.007 0.000 0.292 107 I C -1.323 174.723 176.117 -0.118 0.000 1.100 107 I CA -0.741 60.515 61.300 -0.073 0.000 1.043 107 I CB 2.013 39.956 38.000 -0.096 0.000 1.239 107 I HN 0.521 nan 8.210 nan 0.000 0.420 108 D N 6.483 126.829 120.400 -0.091 0.000 2.256 108 D HA 0.535 5.170 4.640 -0.007 0.000 0.250 108 D C -0.654 175.529 176.300 -0.195 0.000 1.093 108 D CA 0.234 54.174 54.000 -0.100 0.000 0.882 108 D CB 1.900 42.682 40.800 -0.030 0.000 1.185 108 D HN 0.366 nan 8.370 nan 0.000 0.437 109 V N -1.026 118.750 119.914 -0.229 0.000 3.114 109 V HA 0.538 4.654 4.120 -0.007 0.000 0.308 109 V C -0.951 175.100 176.094 -0.071 0.000 1.168 109 V CA -0.981 61.111 62.300 -0.348 0.000 1.015 109 V CB 2.697 34.150 31.823 -0.618 0.000 1.050 109 V HN 0.261 nan 8.190 nan 0.000 0.433 110 D N 3.206 123.654 120.400 0.080 0.000 2.373 110 D HA 0.486 5.121 4.640 -0.007 0.000 0.227 110 D C -0.362 175.978 176.300 0.066 0.000 1.091 110 D CA 0.016 54.063 54.000 0.078 0.000 0.840 110 D CB 1.797 42.664 40.800 0.111 0.000 1.060 110 D HN 0.528 nan 8.370 nan 0.000 0.502 111 L N 2.099 123.338 121.223 0.026 0.000 2.375 111 L HA 0.299 4.635 4.340 -0.007 0.000 0.271 111 L C 0.774 177.663 176.870 0.031 0.000 1.107 111 L CA -0.908 53.947 54.840 0.025 0.000 0.806 111 L CB 1.359 43.422 42.059 0.005 0.000 1.146 111 L HN 0.125 nan 8.230 nan 0.000 0.447 112 V N 0.245 120.179 119.914 0.033 0.000 2.785 112 V HA 0.265 4.381 4.120 -0.007 0.000 0.300 112 V C 0.085 176.191 176.094 0.021 0.000 1.062 112 V CA -0.883 61.434 62.300 0.028 0.000 1.029 112 V CB 1.266 33.106 31.823 0.030 0.000 1.024 112 V HN 0.898 nan 8.190 nan 0.000 0.477 113 Q N 1.812 121.623 119.800 0.018 0.000 2.286 113 Q HA 0.453 4.789 4.340 -0.007 0.000 0.290 113 Q C 0.685 176.695 176.000 0.016 0.000 1.049 113 Q CA 1.229 57.041 55.803 0.015 0.000 0.923 113 Q CB 0.163 28.909 28.738 0.013 0.000 1.183 113 Q HN 1.743 nan 8.270 nan 0.000 0.383 114 G N 3.520 112.329 108.800 0.015 0.000 2.481 114 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.230 114 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.230 114 G C -0.694 174.217 174.900 0.020 0.000 1.210 114 G CA -0.178 44.932 45.100 0.016 0.000 0.936 114 G HN 0.760 nan 8.290 nan 0.000 0.583 115 N N 1.775 120.488 118.700 0.021 0.000 2.514 115 N HA 0.468 5.203 4.740 -0.007 0.000 0.277 115 N C -0.631 174.897 175.510 0.029 0.000 1.126 115 N CA -0.154 52.911 53.050 0.025 0.000 0.978 115 N CB 0.315 38.816 38.487 0.023 0.000 1.106 115 N HN 0.534 nan 8.380 nan 0.000 0.461 116 N N 3.662 122.384 118.700 0.036 0.000 2.540 116 N HA 0.291 5.027 4.740 -0.007 0.000 0.275 116 N C -0.938 174.606 175.510 0.056 0.000 1.053 116 N CA -0.326 52.750 53.050 0.043 0.000 0.876 116 N CB 1.328 39.839 38.487 0.039 0.000 1.284 116 N HN 0.447 nan 8.380 nan 0.000 0.518 117 I N 2.278 122.880 120.570 0.053 0.000 2.322 117 I HA 0.153 4.318 4.170 -0.007 0.000 0.292 117 I C 0.101 176.266 176.117 0.080 0.000 1.060 117 I CA -0.555 60.779 61.300 0.056 0.000 1.309 117 I CB 0.948 38.964 38.000 0.026 0.000 1.415 117 I HN 0.022 nan 8.210 nan 0.000 0.492 118 V N 6.984 126.978 119.914 0.132 0.000 2.333 118 V HA 0.231 4.346 4.120 -0.007 0.000 0.274 118 V C 0.031 176.248 176.094 0.204 0.000 1.028 118 V CA -0.481 61.931 62.300 0.186 0.000 0.851 118 V CB 1.240 33.204 31.823 0.236 0.000 1.000 118 V HN 0.716 nan 8.190 nan 0.000 0.456 119 Q N 4.384 124.261 119.800 0.127 0.000 2.348 119 Q HA 0.577 4.912 4.340 -0.007 0.000 0.265 119 Q C -1.333 174.730 176.000 0.104 0.000 0.998 119 Q CA -0.773 55.063 55.803 0.054 0.000 0.831 119 Q CB 1.776 30.517 28.738 0.005 0.000 1.251 119 Q HN 0.702 nan 8.270 nan 0.000 0.456 120 L N 4.123 125.414 121.223 0.113 0.000 2.265 120 L HA 0.531 4.866 4.340 -0.007 0.000 0.289 120 L C -1.131 175.771 176.870 0.053 0.000 1.033 120 L CA 0.146 55.071 54.840 0.141 0.000 0.814 120 L CB 1.415 43.647 42.059 0.289 0.000 1.203 120 L HN 0.686 nan 8.230 nan 0.000 0.423 121 S N 3.933 119.662 115.700 0.048 0.000 2.513 121 S HA 0.900 5.365 4.470 -0.007 0.000 0.299 121 S C -0.115 174.503 174.600 0.031 0.000 1.087 121 S CA -0.527 57.688 58.200 0.025 0.000 1.012 121 S CB 1.582 64.790 63.200 0.014 0.000 1.044 121 S HN 1.002 nan 8.310 nan 0.000 0.485 122 A N 1.957 124.793 122.820 0.027 0.000 2.520 122 A HA 0.447 4.762 4.320 -0.007 0.000 0.245 122 A C 1.403 179.000 177.584 0.022 0.000 1.072 122 A CA 0.148 52.202 52.037 0.029 0.000 0.761 122 A CB -0.367 18.653 19.000 0.032 0.000 1.004 122 A HN 1.293 nan 8.150 nan 0.000 0.499 123 T N -0.616 113.950 114.554 0.020 0.000 3.057 123 T HA 0.175 4.521 4.350 -0.007 0.000 0.254 123 T C 0.823 175.532 174.700 0.015 0.000 1.094 123 T CA 0.926 63.035 62.100 0.016 0.000 1.088 123 T CB -0.520 68.355 68.868 0.013 0.000 0.934 123 T HN 1.074 nan 8.240 nan 0.000 0.497 124 T N -1.998 112.568 114.554 0.019 0.000 2.940 124 T HA 0.765 5.111 4.350 -0.007 0.000 0.288 124 T C 1.362 176.076 174.700 0.025 0.000 1.045 124 T CA -0.354 61.758 62.100 0.020 0.000 1.018 124 T CB 1.593 70.473 68.868 0.021 0.000 1.151 124 T HN 0.043 nan 8.240 nan 0.000 0.529 125 A N -0.085 122.749 122.820 0.024 0.000 2.172 125 A HA 0.072 4.388 4.320 -0.007 0.000 0.216 125 A C 1.839 179.444 177.584 0.034 0.000 1.154 125 A CA 0.817 52.869 52.037 0.025 0.000 0.701 125 A CB -0.840 18.172 19.000 0.021 0.000 0.789 125 A HN 0.923 nan 8.150 nan 0.000 0.465 126 E N -0.660 119.566 120.200 0.044 0.000 2.481 126 E HA 0.294 4.640 4.350 -0.007 0.000 0.195 126 E C 1.197 177.840 176.600 0.072 0.000 1.047 126 E CA 0.163 56.601 56.400 0.063 0.000 0.867 126 E CB -0.145 29.601 29.700 0.077 0.000 0.858 126 E HN 0.682 nan 8.360 nan 0.000 0.513 127 G N 1.190 110.024 108.800 0.057 0.000 2.632 127 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.224 127 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.224 127 G C -0.317 174.628 174.900 0.076 0.000 1.341 127 G CA -0.620 44.516 45.100 0.060 0.000 0.880 127 G HN 0.104 nan 8.290 nan 0.000 0.566 128 L N 1.694 122.971 121.223 0.089 0.000 2.454 128 L HA 0.465 4.800 4.340 -0.007 0.000 0.256 128 L C -1.444 175.526 176.870 0.168 0.000 1.136 128 L CA -1.823 53.080 54.840 0.105 0.000 0.804 128 L CB 0.994 43.119 42.059 0.110 0.000 1.181 128 L HN 0.457 nan 8.230 nan 0.000 0.469 129 P HA 0.044 nan 4.420 nan 0.000 0.275 129 P C -1.197 176.300 177.300 0.329 0.000 1.270 129 P CA -0.469 62.810 63.100 0.299 0.000 0.791 129 P CB 0.281 32.155 31.700 0.290 0.000 1.089 130 N N 0.512 119.437 118.700 0.374 0.000 2.497 130 N HA 0.139 4.875 4.740 -0.007 0.000 0.268 130 N C -0.438 175.355 175.510 0.472 0.000 1.171 130 N CA 0.233 53.483 53.050 0.334 0.000 0.948 130 N CB -0.131 38.385 38.487 0.049 0.000 1.069 130 N HN 0.217 nan 8.380 nan 0.000 0.460 131 I N 1.837 122.735 120.570 0.547 0.000 2.355 131 I HA 0.082 4.247 4.170 -0.007 0.000 0.288 131 I C 1.272 177.755 176.117 0.609 0.000 0.999 131 I CA -0.439 61.212 61.300 0.585 0.000 1.163 131 I CB 1.395 39.715 38.000 0.532 0.000 1.316 131 I HN 0.457 nan 8.210 nan 0.000 0.454 132 D N 4.528 125.268 120.400 0.566 0.000 2.120 132 D HA -0.043 4.592 4.640 -0.007 0.000 0.202 132 D C 0.498 176.958 176.300 0.266 0.000 0.972 132 D CA 1.099 55.282 54.000 0.306 0.000 0.837 132 D CB 0.725 41.487 40.800 -0.064 0.000 0.989 132 D HN 0.609 nan 8.370 nan 0.000 0.469 133 S N -1.415 114.455 115.700 0.285 0.000 2.587 133 S HA 0.483 4.949 4.470 -0.007 0.000 0.269 133 S C -1.670 172.992 174.600 0.104 0.000 1.154 133 S CA -1.114 57.218 58.200 0.220 0.000 0.824 133 S CB 1.322 64.582 63.200 0.100 0.000 1.118 133 S HN 0.140 nan 8.310 nan 0.000 0.462 134 L N 1.658 122.818 121.223 -0.104 0.000 2.356 134 L HA 0.832 5.167 4.340 -0.007 0.000 0.277 134 L C -0.411 176.304 176.870 -0.258 0.000 0.996 134 L CA 0.036 54.627 54.840 -0.416 0.000 0.822 134 L CB 1.885 43.193 42.059 -1.252 0.000 1.256 134 L HN 0.965 nan 8.230 nan 0.000 0.413 135 S N 4.192 119.784 115.700 -0.180 0.000 2.475 135 S HA 0.873 5.338 4.470 -0.007 0.000 0.298 135 S C -1.117 173.404 174.600 -0.132 0.000 1.119 135 S CA -0.486 57.643 58.200 -0.118 0.000 1.085 135 S CB 1.269 64.430 63.200 -0.066 0.000 1.028 135 S HN 0.487 nan 8.310 nan 0.000 0.489 136 V N 5.056 124.907 119.914 -0.106 0.000 2.483 136 V HA 0.598 4.713 4.120 -0.007 0.000 0.297 136 V C -0.805 175.252 176.094 -0.062 0.000 1.027 136 V CA -0.648 61.594 62.300 -0.097 0.000 0.855 136 V CB 1.619 33.383 31.823 -0.098 0.000 0.995 136 V HN 0.768 nan 8.190 nan 0.000 0.424 137 V N 2.525 122.405 119.914 -0.056 0.000 2.656 137 V HA 1.020 5.136 4.120 -0.007 0.000 0.307 137 V C 0.299 176.373 176.094 -0.034 0.000 1.051 137 V CA -0.134 62.143 62.300 -0.038 0.000 0.893 137 V CB 1.667 33.470 31.823 -0.032 0.000 0.999 137 V HN 1.273 nan 8.190 nan 0.000 0.426 138 G N 2.318 111.104 108.800 -0.024 0.000 2.693 138 G HA2 0.567 4.523 3.960 -0.007 0.000 0.290 138 G HA3 0.567 4.523 3.960 -0.007 0.000 0.290 138 G C 0.038 174.930 174.900 -0.014 0.000 1.378 138 G CA 0.029 45.118 45.100 -0.019 0.000 1.120 138 G HN 1.915 nan 8.290 nan 0.000 0.609 139 G N 0.906 109.701 108.800 -0.009 0.000 2.564 139 G HA2 0.159 4.114 3.960 -0.007 0.000 0.273 139 G HA3 0.159 4.114 3.960 -0.007 0.000 0.273 139 G C 0.229 175.126 174.900 -0.005 0.000 1.242 139 G CA 0.615 45.712 45.100 -0.005 0.000 0.951 139 G HN 1.832 nan 8.290 nan 0.000 0.564 140 T N 1.214 115.767 114.554 -0.003 0.000 2.772 140 T HA 0.596 4.942 4.350 -0.007 0.000 0.288 140 T C 0.136 174.835 174.700 -0.000 0.000 0.994 140 T CA 0.289 62.389 62.100 -0.001 0.000 0.951 140 T CB 0.997 69.866 68.868 0.001 0.000 0.933 140 T HN 1.722 nan 8.240 nan 0.000 0.447 141 V N 1.340 121.253 119.914 -0.002 0.000 2.876 141 V HA 1.013 5.128 4.120 -0.007 0.000 0.312 141 V C -0.400 175.696 176.094 0.004 0.000 1.085 141 V CA -1.165 61.135 62.300 -0.000 0.000 0.945 141 V CB 1.870 33.687 31.823 -0.009 0.000 1.017 141 V HN 0.890 nan 8.190 nan 0.000 0.428 142 R N 1.646 122.153 120.500 0.011 0.000 2.810 142 R HA 0.941 5.277 4.340 -0.007 0.000 0.266 142 R C 0.021 176.339 176.300 0.030 0.000 1.061 142 R CA -0.403 55.708 56.100 0.018 0.000 0.943 142 R CB 0.807 31.117 30.300 0.018 0.000 1.237 142 R HN 2.570 nan 8.270 nan 0.000 0.459 143 A N 0.393 123.237 122.820 0.041 0.000 2.546 143 A HA 0.546 4.862 4.320 -0.007 0.000 0.243 143 A C 0.921 178.535 177.584 0.050 0.000 1.063 143 A CA 0.557 52.629 52.037 0.058 0.000 0.757 143 A CB -0.595 18.445 19.000 0.068 0.000 0.991 143 A HN 1.428 nan 8.150 nan 0.000 0.503 144 G N 1.407 110.242 108.800 0.057 0.000 2.606 144 G HA2 0.469 4.424 3.960 -0.007 0.000 0.262 144 G HA3 0.469 4.424 3.960 -0.007 0.000 0.262 144 G C -0.384 174.542 174.900 0.044 0.000 1.394 144 G CA -0.721 44.407 45.100 0.046 0.000 1.044 144 G HN 0.719 nan 8.290 nan 0.000 0.553 145 N N -0.982 117.738 118.700 0.034 0.000 2.400 145 N HA 0.209 4.945 4.740 -0.007 0.000 0.288 145 N C 0.583 176.104 175.510 0.020 0.000 1.024 145 N CA -0.513 52.553 53.050 0.026 0.000 0.894 145 N CB 1.707 40.206 38.487 0.020 0.000 1.173 145 N HN 0.318 nan 8.380 nan 0.000 0.487 146 c N 1.145 119.753 118.600 0.013 0.000 2.437 146 c HA 0.235 4.800 4.570 -0.007 0.000 0.283 146 c C 1.406 175.491 174.090 -0.009 0.000 1.424 146 c CA 0.363 56.688 56.329 -0.005 0.000 1.782 146 c CB -1.211 41.290 42.510 -0.014 0.000 1.833 146 c HN 0.841 nan 8.230 nan 0.000 0.532 147 G N 0.000 108.799 108.800 -0.001 0.000 5.446 147 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 147 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 147 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925