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 1oxf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPXPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYISHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 3 K N 0.187 120.563 120.400 -0.041 0.000 2.436 3 K HA 0.753 5.073 4.320 0.000 0.000 0.275 3 K C 1.719 178.310 176.600 -0.015 0.000 0.999 3 K CA 0.430 56.698 56.287 -0.031 0.000 0.980 3 K CB -0.167 32.312 32.500 -0.035 0.000 0.919 3 K HN 2.358 nan 8.250 nan 0.000 0.484 4 G N -0.473 108.332 108.800 0.008 0.000 2.336 4 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 4 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 4 G C 1.523 176.536 174.900 0.189 0.000 1.053 4 G CA 1.134 46.284 45.100 0.084 0.000 0.625 4 G HN 1.623 nan 8.290 nan 0.000 0.511 5 E N -0.044 120.220 120.200 0.106 0.000 2.085 5 E HA -0.015 4.335 4.350 0.000 0.000 0.194 5 E C 2.464 179.159 176.600 0.158 0.000 0.994 5 E CA 2.952 59.431 56.400 0.132 0.000 0.801 5 E CB -1.575 28.143 29.700 0.029 0.000 0.743 5 E HN 1.830 nan 8.360 nan 0.000 0.453 6 E N 0.192 120.428 120.200 0.060 0.000 2.209 6 E HA 0.006 4.356 4.350 0.000 0.000 0.196 6 E C 2.053 178.633 176.600 -0.033 0.000 0.993 6 E CA 1.401 57.809 56.400 0.013 0.000 0.819 6 E CB -0.708 28.976 29.700 -0.027 0.000 0.745 6 E HN 0.449 nan 8.360 nan 0.000 0.477 7 L N -1.378 119.785 121.223 -0.101 0.000 2.465 7 L HA 0.142 4.482 4.340 0.000 0.000 0.224 7 L C 1.233 177.851 176.870 -0.420 0.000 1.145 7 L CA 0.960 55.569 54.840 -0.386 0.000 0.834 7 L CB -0.364 41.264 42.059 -0.718 0.000 0.944 7 L HN 0.373 nan 8.230 nan 0.000 0.451 8 F N -1.763 118.217 119.950 0.050 0.000 2.683 8 F HA 0.103 4.630 4.527 0.000 0.000 0.306 8 F C 2.117 177.980 175.800 0.105 0.000 1.102 8 F CA 0.271 58.340 58.000 0.114 0.000 1.244 8 F CB -0.632 38.404 39.000 0.060 0.000 1.029 8 F HN 0.031 nan 8.300 nan 0.000 0.545 9 T N -2.384 112.276 114.554 0.176 0.000 2.833 9 T HA 0.080 4.430 4.350 0.000 0.000 0.269 9 T C 1.376 176.156 174.700 0.134 0.000 1.054 9 T CA 1.119 63.296 62.100 0.127 0.000 1.135 9 T CB -0.419 68.491 68.868 0.070 0.000 0.869 9 T HN 0.225 nan 8.240 nan 0.000 0.466 10 G N 0.366 109.248 108.800 0.137 0.000 3.119 10 G HA2 0.560 4.520 3.960 0.000 0.000 0.206 10 G HA3 0.560 4.520 3.960 0.000 0.000 0.206 10 G C -1.073 173.939 174.900 0.187 0.000 1.313 10 G CA -0.715 44.471 45.100 0.144 0.000 1.010 10 G HN 0.238 nan 8.290 nan 0.000 0.578 11 V N 0.391 120.395 119.914 0.150 0.000 2.488 11 V HA 0.380 4.500 4.120 0.000 0.000 0.277 11 V C -0.120 176.053 176.094 0.132 0.000 1.046 11 V CA -0.300 62.084 62.300 0.140 0.000 0.986 11 V CB 1.016 32.890 31.823 0.085 0.000 0.989 11 V HN 0.344 nan 8.190 nan 0.000 0.475 12 V N 8.199 128.218 119.914 0.176 0.000 2.459 12 V HA 0.417 4.537 4.120 0.000 0.000 0.295 12 V C -2.086 174.059 176.094 0.086 0.000 1.029 12 V CA -1.856 60.561 62.300 0.196 0.000 0.874 12 V CB 2.166 34.238 31.823 0.415 0.000 0.985 12 V HN 0.740 nan 8.190 nan 0.000 0.438 13 P HA 0.352 nan 4.420 nan 0.000 0.271 13 P C -0.906 176.390 177.300 -0.006 0.000 1.218 13 P CA 0.038 63.139 63.100 0.001 0.000 0.780 13 P CB 1.282 32.990 31.700 0.013 0.000 0.901 14 I N 2.441 122.969 120.570 -0.071 0.000 2.608 14 I HA 0.428 4.598 4.170 0.000 0.000 0.295 14 I C -0.073 176.001 176.117 -0.071 0.000 1.049 14 I CA -1.015 60.245 61.300 -0.066 0.000 1.063 14 I CB 2.366 40.286 38.000 -0.134 0.000 1.248 14 I HN 0.167 nan 8.210 nan 0.000 0.424 15 L N 6.349 127.547 121.223 -0.041 0.000 2.409 15 L HA 0.657 4.997 4.340 0.000 0.000 0.272 15 L C -1.367 175.503 176.870 0.001 0.000 0.980 15 L CA -0.690 54.129 54.840 -0.035 0.000 0.826 15 L CB 2.147 44.193 42.059 -0.022 0.000 1.268 15 L HN 0.301 nan 8.230 nan 0.000 0.407 16 V N 3.618 123.547 119.914 0.025 0.000 2.604 16 V HA 0.557 4.677 4.120 0.000 0.000 0.305 16 V C -0.724 175.436 176.094 0.109 0.000 1.043 16 V CA -0.738 61.630 62.300 0.113 0.000 0.888 16 V CB 2.123 34.123 31.823 0.295 0.000 0.995 16 V HN 0.622 nan 8.190 nan 0.000 0.429 17 E N 4.372 124.623 120.200 0.086 0.000 2.241 17 E HA 0.536 4.886 4.350 0.000 0.000 0.263 17 E C -1.298 175.329 176.600 0.045 0.000 0.882 17 E CA -0.405 56.032 56.400 0.062 0.000 0.769 17 E CB 3.077 32.794 29.700 0.028 0.000 1.185 17 E HN 0.629 nan 8.360 nan 0.000 0.415 18 L N 2.443 123.688 121.223 0.036 0.000 2.385 18 L HA 0.510 4.850 4.340 0.000 0.000 0.273 18 L C -1.273 175.531 176.870 -0.111 0.000 0.990 18 L CA -0.546 54.280 54.840 -0.024 0.000 0.821 18 L CB 1.527 43.588 42.059 0.002 0.000 1.279 18 L HN 0.242 nan 8.230 nan 0.000 0.412 19 D N 4.380 124.673 120.400 -0.178 0.000 2.425 19 D HA 0.543 5.183 4.640 0.000 0.000 0.240 19 D C -0.289 175.748 176.300 -0.438 0.000 1.080 19 D CA -0.037 53.802 54.000 -0.269 0.000 0.836 19 D CB 2.226 42.930 40.800 -0.161 0.000 1.125 19 D HN 0.745 nan 8.370 nan 0.000 0.525 20 G N 0.603 108.883 108.800 -0.868 0.000 2.600 20 G HA2 0.545 4.505 3.960 0.000 0.000 0.303 20 G HA3 0.545 4.505 3.960 0.000 0.000 0.303 20 G C -1.337 173.124 174.900 -0.732 0.000 1.253 20 G CA -0.496 43.970 45.100 -1.056 0.000 0.974 20 G HN 0.315 nan 8.290 nan 0.000 0.483 21 D N -0.834 119.381 120.400 -0.308 0.000 2.548 21 D HA 0.364 5.004 4.640 0.000 0.000 0.214 21 D C -1.333 175.003 176.300 0.060 0.000 1.345 21 D CA -0.264 53.713 54.000 -0.039 0.000 0.945 21 D CB 1.601 42.369 40.800 -0.054 0.000 1.499 21 D HN 0.277 nan 8.370 nan 0.000 0.579 22 V N 4.410 124.404 119.914 0.134 0.000 2.444 22 V HA 0.417 4.537 4.120 0.000 0.000 0.294 22 V C 0.205 176.237 176.094 -0.103 0.000 1.022 22 V CA -0.866 61.456 62.300 0.037 0.000 0.850 22 V CB 1.359 33.131 31.823 -0.085 0.000 0.992 22 V HN 0.716 nan 8.190 nan 0.000 0.426 23 N N 4.103 122.780 118.700 -0.038 0.000 2.727 23 N HA -0.217 4.523 4.740 0.000 0.000 0.249 23 N C 1.212 176.556 175.510 -0.277 0.000 1.048 23 N CA 1.788 54.745 53.050 -0.154 0.000 0.714 23 N CB -1.012 37.322 38.487 -0.255 0.000 0.959 23 N HN 1.457 nan 8.380 nan 0.000 0.544 24 G N -1.777 106.971 108.800 -0.087 0.000 2.284 24 G HA2 -0.373 3.587 3.960 0.000 0.000 0.261 24 G HA3 -0.373 3.587 3.960 0.000 0.000 0.261 24 G C -0.072 174.907 174.900 0.133 0.000 0.997 24 G CA 0.580 45.686 45.100 0.010 0.000 0.621 24 G HN 0.766 nan 8.290 nan 0.000 0.534 25 H N 1.804 120.917 119.070 0.072 0.000 2.934 25 H HA 0.413 4.969 4.556 -0.000 0.000 0.273 25 H C 0.522 175.953 175.328 0.171 0.000 1.121 25 H CA -0.406 55.696 56.048 0.090 0.000 1.451 25 H CB 0.488 30.285 29.762 0.059 0.000 1.469 25 H HN 0.254 nan 8.280 nan 0.000 0.476 26 K N 3.689 124.233 120.400 0.239 0.000 2.185 26 K HA 0.323 4.643 4.320 0.000 0.000 0.271 26 K C -0.639 176.123 176.600 0.270 0.000 1.013 26 K CA -0.303 56.078 56.287 0.156 0.000 0.943 26 K CB 0.885 33.415 32.500 0.050 0.000 0.998 26 K HN 0.439 nan 8.250 nan 0.000 0.468 27 F N -2.652 117.296 119.950 -0.003 0.000 2.719 27 F HA 0.515 5.042 4.527 -0.000 0.000 0.309 27 F C -1.208 174.586 175.800 -0.009 0.000 1.138 27 F CA -0.996 57.001 58.000 -0.005 0.000 0.943 27 F CB 1.268 40.261 39.000 -0.011 0.000 1.304 27 F HN 0.259 nan 8.300 nan 0.000 0.445 28 S N 0.840 116.608 115.700 0.113 0.000 2.548 28 S HA 0.882 5.352 4.470 0.000 0.000 0.286 28 S C -1.468 173.223 174.600 0.152 0.000 1.098 28 S CA -0.779 57.433 58.200 0.020 0.000 0.930 28 S CB 2.215 65.419 63.200 0.007 0.000 1.070 28 S HN 0.665 nan 8.310 nan 0.000 0.480 29 V N 2.317 122.306 119.914 0.125 0.000 2.760 29 V HA 0.733 4.853 4.120 0.000 0.000 0.309 29 V C -0.560 175.634 176.094 0.166 0.000 1.077 29 V CA -0.716 61.693 62.300 0.182 0.000 0.910 29 V CB 2.168 34.123 31.823 0.219 0.000 1.008 29 V HN 0.998 nan 8.190 nan 0.000 0.424 30 S N 2.383 118.190 115.700 0.179 0.000 2.536 30 S HA 0.964 5.434 4.470 0.000 0.000 0.298 30 S C -0.285 174.408 174.600 0.156 0.000 1.083 30 S CA -0.360 57.922 58.200 0.137 0.000 0.995 30 S CB 2.163 65.403 63.200 0.067 0.000 1.058 30 S HN 1.313 nan 8.310 nan 0.000 0.488 31 G N 0.664 109.496 108.800 0.053 0.000 2.620 31 G HA2 0.660 4.620 3.960 0.000 0.000 0.301 31 G HA3 0.660 4.620 3.960 0.000 0.000 0.301 31 G C -1.649 173.078 174.900 -0.289 0.000 1.347 31 G CA -0.789 44.130 45.100 -0.301 0.000 0.971 31 G HN 0.719 nan 8.290 nan 0.000 0.488 32 E N -0.375 119.605 120.200 -0.367 0.000 2.356 32 E HA 0.713 5.063 4.350 0.000 0.000 0.275 32 E C -0.061 176.380 176.600 -0.266 0.000 0.904 32 E CA -0.744 55.514 56.400 -0.235 0.000 0.757 32 E CB 2.802 32.414 29.700 -0.146 0.000 1.232 32 E HN 0.973 nan 8.360 nan 0.000 0.442 33 G N 1.351 110.028 108.800 -0.204 0.000 2.356 33 G HA2 0.324 4.284 3.960 0.000 0.000 0.281 33 G HA3 0.324 4.284 3.960 0.000 0.000 0.281 33 G C -1.687 173.106 174.900 -0.178 0.000 1.246 33 G CA -0.658 44.325 45.100 -0.196 0.000 0.889 33 G HN 0.571 nan 8.290 nan 0.000 0.486 34 E N -1.385 118.690 120.200 -0.208 0.000 2.413 34 E HA 0.652 5.002 4.350 0.000 0.000 0.277 34 E C -0.482 175.895 176.600 -0.372 0.000 0.958 34 E CA -0.995 55.272 56.400 -0.223 0.000 0.779 34 E CB 2.111 31.740 29.700 -0.119 0.000 1.278 34 E HN 1.182 nan 8.360 nan 0.000 0.456 35 G N 0.388 108.879 108.800 -0.516 0.000 2.542 35 G HA2 0.451 4.411 3.960 0.000 0.000 0.311 35 G HA3 0.451 4.411 3.960 0.000 0.000 0.311 35 G C -1.519 173.330 174.900 -0.084 0.000 1.298 35 G CA -0.477 44.170 45.100 -0.755 0.000 0.973 35 G HN 0.437 nan 8.290 nan 0.000 0.487 36 D N 1.532 122.001 120.400 0.114 0.000 2.378 36 D HA 0.432 5.072 4.640 0.000 0.000 0.265 36 D C 1.231 177.750 176.300 0.364 0.000 1.229 36 D CA -0.164 54.014 54.000 0.297 0.000 0.914 36 D CB 1.252 42.231 40.800 0.298 0.000 1.140 36 D HN 0.362 nan 8.370 nan 0.000 0.516 37 A N 1.944 125.041 122.820 0.462 0.000 2.076 37 A HA -0.136 4.185 4.320 0.000 0.000 0.220 37 A C 1.997 179.670 177.584 0.149 0.000 1.160 37 A CA 1.511 53.750 52.037 0.336 0.000 0.653 37 A CB -0.290 18.884 19.000 0.290 0.000 0.801 37 A HN 0.499 nan 8.150 nan 0.000 0.455 38 T N -1.277 113.310 114.554 0.055 0.000 2.803 38 T HA -0.147 4.203 4.350 0.000 0.000 0.269 38 T C 1.007 175.426 174.700 -0.467 0.000 1.052 38 T CA 1.768 63.715 62.100 -0.255 0.000 1.136 38 T CB -0.378 68.221 68.868 -0.448 0.000 0.864 38 T HN 0.689 nan 8.240 nan 0.000 0.467 39 Y N -0.223 120.176 120.300 0.165 0.000 2.531 39 Y HA 0.453 5.003 4.550 -0.000 0.000 0.249 39 Y C 1.723 177.759 175.900 0.227 0.000 1.168 39 Y CA -0.601 57.606 58.100 0.179 0.000 1.226 39 Y CB -0.007 38.569 38.460 0.194 0.000 1.177 39 Y HN 0.216 nan 8.280 nan 0.000 0.527 40 G N 1.359 110.316 108.800 0.261 0.000 2.225 40 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 40 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 40 G C 0.222 175.242 174.900 0.200 0.000 1.024 40 G CA 0.459 45.695 45.100 0.227 0.000 0.784 40 G HN 0.376 nan 8.290 nan 0.000 0.507 41 K N -0.200 120.307 120.400 0.178 0.000 2.183 41 K HA 0.714 5.034 4.320 0.000 0.000 0.274 41 K C -0.020 176.465 176.600 -0.191 0.000 1.009 41 K CA -0.782 55.434 56.287 -0.118 0.000 0.888 41 K CB 0.473 32.976 32.500 0.004 0.000 1.078 41 K HN 0.177 nan 8.250 nan 0.000 0.459 42 L N 3.355 124.378 121.223 -0.334 0.000 2.385 42 L HA 0.428 4.768 4.340 0.000 0.000 0.273 42 L C -0.634 176.068 176.870 -0.281 0.000 0.990 42 L CA -0.820 53.844 54.840 -0.293 0.000 0.821 42 L CB 2.276 44.209 42.059 -0.210 0.000 1.279 42 L HN 0.767 nan 8.230 nan 0.000 0.412 43 T N 1.536 115.949 114.554 -0.235 0.000 2.890 43 T HA 0.807 5.157 4.350 0.000 0.000 0.295 43 T C -0.755 173.840 174.700 -0.177 0.000 0.993 43 T CA -0.607 61.387 62.100 -0.176 0.000 0.979 43 T CB 1.120 69.903 68.868 -0.141 0.000 0.967 43 T HN 0.337 nan 8.240 nan 0.000 0.441 44 L N 1.764 122.894 121.223 -0.155 0.000 2.465 44 L HA 0.683 5.023 4.340 0.000 0.000 0.257 44 L C -0.676 176.038 176.870 -0.260 0.000 0.988 44 L CA -1.032 53.642 54.840 -0.276 0.000 0.827 44 L CB 2.895 44.722 42.059 -0.388 0.000 1.397 44 L HN 0.638 nan 8.230 nan 0.000 0.410 45 K N 1.616 121.785 120.400 -0.384 0.000 2.426 45 K HA 0.648 4.968 4.320 0.000 0.000 0.254 45 K C -1.824 174.557 176.600 -0.364 0.000 0.936 45 K CA -0.400 55.770 56.287 -0.196 0.000 0.801 45 K CB 1.237 33.688 32.500 -0.082 0.000 1.139 45 K HN 0.321 nan 8.250 nan 0.000 0.424 46 F N 4.324 124.328 119.950 0.091 0.000 2.480 46 F HA 0.537 5.064 4.527 0.000 0.000 0.329 46 F C 0.094 175.970 175.800 0.127 0.000 1.091 46 F CA -0.818 57.235 58.000 0.088 0.000 0.972 46 F CB 1.438 40.488 39.000 0.082 0.000 1.150 46 F HN 0.226 nan 8.300 nan 0.000 0.467 47 I N 2.126 122.860 120.570 0.274 0.000 2.545 47 I HA 0.247 4.417 4.170 0.000 0.000 0.292 47 I C -0.995 175.233 176.117 0.185 0.000 1.040 47 I CA -0.793 60.630 61.300 0.205 0.000 1.068 47 I CB 1.963 40.031 38.000 0.114 0.000 1.251 47 I HN 0.578 nan 8.210 nan 0.000 0.424 48 C N 5.125 124.522 119.300 0.162 0.000 2.349 48 C HA 0.234 4.694 4.460 0.000 0.000 0.348 48 C C 1.746 176.803 174.990 0.113 0.000 1.223 48 C CA -0.195 58.911 59.018 0.146 0.000 1.746 48 C CB -0.741 27.067 27.740 0.113 0.000 2.360 48 C HN 0.953 nan 8.230 nan 0.000 0.533 49 T N 0.872 115.491 114.554 0.107 0.000 3.148 49 T HA -0.014 4.336 4.350 0.000 0.000 0.253 49 T C 1.050 175.788 174.700 0.064 0.000 1.134 49 T CA 0.989 63.132 62.100 0.073 0.000 1.051 49 T CB -0.450 68.454 68.868 0.059 0.000 0.959 49 T HN 0.854 nan 8.240 nan 0.000 0.525 50 T N -2.681 111.923 114.554 0.082 0.000 3.085 50 T HA 0.647 4.997 4.350 0.000 0.000 0.264 50 T C 1.248 175.982 174.700 0.057 0.000 1.019 50 T CA 0.055 62.198 62.100 0.071 0.000 0.910 50 T CB 0.434 69.361 68.868 0.100 0.000 1.059 50 T HN 0.769 nan 8.240 nan 0.000 0.542 51 G N 1.291 110.122 108.800 0.051 0.000 2.436 51 G HA2 0.303 4.263 3.960 0.000 0.000 0.205 51 G HA3 0.303 4.263 3.960 0.000 0.000 0.205 51 G C -0.305 174.605 174.900 0.017 0.000 1.188 51 G CA -0.263 44.853 45.100 0.027 0.000 1.267 51 G HN 0.743 nan 8.290 nan 0.000 0.536 52 K N -0.216 120.178 120.400 -0.009 0.000 2.234 52 K HA 0.786 5.106 4.320 0.000 0.000 0.282 52 K C 0.051 176.623 176.600 -0.048 0.000 1.039 52 K CA -0.055 56.208 56.287 -0.040 0.000 0.928 52 K CB 1.218 33.673 32.500 -0.075 0.000 1.039 52 K HN 1.559 nan 8.250 nan 0.000 0.470 53 L N 5.264 126.450 121.223 -0.062 0.000 2.462 53 L HA 0.221 4.561 4.340 0.000 0.000 0.272 53 L C -1.050 175.744 176.870 -0.126 0.000 1.166 53 L CA -1.524 53.223 54.840 -0.155 0.000 0.880 53 L CB 1.377 43.361 42.059 -0.125 0.000 1.142 53 L HN 0.652 nan 8.230 nan 0.000 0.473 54 P HA -0.025 nan 4.420 nan 0.000 0.241 54 P C -0.244 176.887 177.300 -0.281 0.000 1.191 54 P CA 0.589 63.604 63.100 -0.143 0.000 0.771 54 P CB 0.075 31.695 31.700 -0.133 0.000 0.929 55 V N -5.279 114.372 119.914 -0.437 0.000 3.102 55 V HA 0.694 4.814 4.120 0.000 0.000 0.312 55 V C -3.060 172.826 176.094 -0.347 0.000 1.135 55 V CA -3.162 58.824 62.300 -0.523 0.000 1.022 55 V CB 1.371 32.924 31.823 -0.450 0.000 1.056 55 V HN -0.312 nan 8.190 nan 0.000 0.436 59 T N -1.335 113.228 114.554 0.015 0.000 3.085 59 T HA 0.100 4.450 4.350 0.000 0.000 0.263 59 T C 1.334 176.281 174.700 0.411 0.000 1.127 59 T CA 0.689 62.908 62.100 0.197 0.000 1.103 59 T CB -0.226 68.707 68.868 0.109 0.000 0.921 59 T HN 0.105 nan 8.240 nan 0.000 0.510 60 L N 0.287 121.647 121.223 0.228 0.000 2.640 60 L HA 0.269 4.609 4.340 0.000 0.000 0.230 60 L C 2.369 179.278 176.870 0.065 0.000 1.123 60 L CA -0.153 54.780 54.840 0.155 0.000 0.900 60 L CB -0.022 42.049 42.059 0.019 0.000 1.146 60 L HN 0.108 nan 8.230 nan 0.000 0.484 61 V N 0.632 120.595 119.914 0.081 0.000 2.252 61 V HA -0.336 3.784 4.120 0.000 0.000 0.249 61 V C 2.774 178.879 176.094 0.019 0.000 1.056 61 V CA 2.820 65.082 62.300 -0.062 0.000 1.022 61 V CB -0.994 30.685 31.823 -0.241 0.000 0.641 61 V HN 0.668 nan 8.190 nan 0.000 0.445 62 T N -3.015 111.661 114.554 0.203 0.000 2.833 62 T HA -0.207 4.143 4.350 0.000 0.000 0.269 62 T C 1.715 176.552 174.700 0.227 0.000 1.054 62 T CA 1.996 64.246 62.100 0.250 0.000 1.135 62 T CB -0.638 68.500 68.868 0.450 0.000 0.869 62 T HN 0.485 nan 8.240 nan 0.000 0.466 63 T N 1.858 116.538 114.554 0.211 0.000 2.809 63 T HA 0.278 4.628 4.350 0.000 0.000 0.260 63 T C 1.022 175.776 174.700 0.090 0.000 1.039 63 T CA 0.311 62.508 62.100 0.162 0.000 1.141 63 T CB -0.369 68.586 68.868 0.146 0.000 0.869 63 T HN 0.299 nan 8.240 nan 0.000 0.437 69 Q N 0.429 120.156 119.800 -0.122 0.000 2.561 69 Q HA -0.083 4.257 4.340 0.000 0.000 0.217 69 Q C 2.019 177.740 176.000 -0.465 0.000 0.980 69 Q CA 1.703 57.212 55.803 -0.491 0.000 0.927 69 Q CB -0.125 27.899 28.738 -1.189 0.000 0.980 69 Q HN 1.123 nan 8.270 nan 0.000 0.525 70 C N -1.777 117.393 119.300 -0.216 0.000 2.472 70 C HA 0.044 4.504 4.460 0.000 0.000 0.278 70 C C 1.535 176.136 174.990 -0.648 0.000 1.447 70 C CA -0.388 58.422 59.018 -0.347 0.000 1.773 70 C CB -1.230 26.294 27.740 -0.360 0.000 1.793 70 C HN 0.255 nan 8.230 nan 0.000 0.544 71 F N 2.136 122.022 119.950 -0.107 0.000 2.732 71 F HA 0.224 4.751 4.527 -0.000 0.000 0.303 71 F C 1.510 177.309 175.800 -0.002 0.000 1.110 71 F CA -0.072 57.912 58.000 -0.026 0.000 1.355 71 F CB -0.462 38.567 39.000 0.049 0.000 1.081 71 F HN 0.041 nan 8.300 nan 0.000 0.565 72 S N 0.772 116.530 115.700 0.096 0.000 2.572 72 S HA 0.128 4.598 4.470 0.000 0.000 0.279 72 S C 0.458 175.145 174.600 0.146 0.000 1.341 72 S CA -0.580 57.680 58.200 0.100 0.000 1.043 72 S CB 0.666 63.907 63.200 0.068 0.000 0.887 72 S HN 0.275 nan 8.310 nan 0.000 0.516 73 R N 1.764 122.313 120.500 0.082 0.000 2.202 73 R HA 0.228 4.568 4.340 0.000 0.000 0.334 73 R C -1.654 174.655 176.300 0.016 0.000 1.036 73 R CA -0.246 55.903 56.100 0.083 0.000 0.878 73 R CB 0.169 30.508 30.300 0.066 0.000 1.067 73 R HN 0.579 nan 8.270 nan 0.000 0.457 74 Y N 5.848 126.140 120.300 -0.014 0.000 2.341 74 Y HA 0.317 4.867 4.550 -0.000 0.000 0.340 74 Y C -1.699 174.163 175.900 -0.064 0.000 0.997 74 Y CA -2.221 55.853 58.100 -0.043 0.000 1.149 74 Y CB 1.374 39.796 38.460 -0.063 0.000 1.171 74 Y HN 0.610 nan 8.280 nan 0.000 0.494 75 P HA -0.045 nan 4.420 nan 0.000 0.268 75 P C 0.459 177.751 177.300 -0.014 0.000 1.208 75 P CA 0.159 63.255 63.100 -0.006 0.000 0.777 75 P CB 0.843 32.519 31.700 -0.040 0.000 0.875 76 D N 0.695 121.131 120.400 0.061 0.000 2.133 76 D HA -0.264 4.376 4.640 0.000 0.000 0.195 76 D C 1.470 177.805 176.300 0.059 0.000 0.997 76 D CA 1.325 55.361 54.000 0.059 0.000 0.840 76 D CB -0.170 40.679 40.800 0.081 0.000 0.947 76 D HN 0.560 nan 8.370 nan 0.000 0.452 77 H N -0.758 118.342 119.070 0.050 0.000 2.563 77 H HA 0.047 4.603 4.556 -0.000 0.000 0.272 77 H C 1.043 176.427 175.328 0.094 0.000 1.005 77 H CA 0.512 56.594 56.048 0.056 0.000 1.171 77 H CB -0.284 29.510 29.762 0.053 0.000 1.351 77 H HN 0.336 nan 8.280 nan 0.000 0.602 78 M N 0.179 119.620 119.600 -0.265 0.000 2.347 78 M HA 0.141 4.621 4.480 0.000 0.000 0.324 78 M C 2.167 178.475 176.300 0.014 0.000 1.028 78 M CA 0.358 55.621 55.300 -0.061 0.000 0.988 78 M CB 0.955 33.472 32.600 -0.139 0.000 1.528 78 M HN 0.303 nan 8.290 nan 0.000 0.550 79 K N 0.264 120.628 120.400 -0.059 0.000 2.211 79 K HA -0.118 4.202 4.320 0.000 0.000 0.204 79 K C 1.736 178.193 176.600 -0.238 0.000 1.047 79 K CA 2.119 58.334 56.287 -0.121 0.000 0.935 79 K CB -1.522 30.930 32.500 -0.081 0.000 0.728 79 K HN 0.637 nan 8.250 nan 0.000 0.452 80 Q N 0.346 119.956 119.800 -0.316 0.000 2.482 80 Q HA -0.007 4.333 4.340 0.000 0.000 0.209 80 Q C 1.394 177.031 176.000 -0.605 0.000 0.961 80 Q CA 0.861 56.401 55.803 -0.437 0.000 0.945 80 Q CB -0.520 27.948 28.738 -0.450 0.000 1.012 80 Q HN 0.933 nan 8.270 nan 0.000 0.515 81 H N -0.860 118.085 119.070 -0.209 0.000 2.592 81 H HA 0.164 4.720 4.556 0.000 0.000 0.279 81 H C -0.538 174.540 175.328 -0.417 0.000 1.089 81 H CA -0.328 55.576 56.048 -0.240 0.000 1.150 81 H CB 0.722 30.327 29.762 -0.261 0.000 1.575 81 H HN 0.419 nan 8.280 nan 0.000 0.547 82 D N 1.069 121.119 120.400 -0.582 0.000 2.558 82 D HA -0.048 4.592 4.640 0.000 0.000 0.221 82 D C 1.090 177.133 176.300 -0.427 0.000 1.143 82 D CA -0.439 53.043 54.000 -0.862 0.000 1.010 82 D CB -0.482 39.749 40.800 -0.949 0.000 1.068 82 D HN 0.121 nan 8.370 nan 0.000 0.511 83 F N 2.750 122.404 119.950 -0.492 0.000 2.134 83 F HA -0.198 4.329 4.527 0.000 0.000 0.299 83 F C 1.278 176.812 175.800 -0.443 0.000 1.097 83 F CA 1.432 59.136 58.000 -0.492 0.000 1.264 83 F CB -0.247 38.360 39.000 -0.655 0.000 1.001 83 F HN 0.158 nan 8.300 nan 0.000 0.479 84 F N 1.160 120.943 119.950 -0.278 0.000 2.091 84 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 84 F C 2.411 178.072 175.800 -0.231 0.000 1.103 84 F CA 1.948 59.773 58.000 -0.291 0.000 1.228 84 F CB -1.140 37.808 39.000 -0.086 0.000 0.984 84 F HN -0.088 nan 8.300 nan 0.000 0.477 85 K N 0.071 120.378 120.400 -0.154 0.000 2.167 85 K HA -0.075 4.245 4.320 0.000 0.000 0.203 85 K C 2.271 178.828 176.600 -0.072 0.000 1.052 85 K CA 1.281 57.461 56.287 -0.178 0.000 0.956 85 K CB -0.361 31.939 32.500 -0.334 0.000 0.735 85 K HN 0.324 nan 8.250 nan 0.000 0.451 86 S N 0.963 116.534 115.700 -0.214 0.000 2.419 86 S HA -0.092 4.378 4.470 0.000 0.000 0.233 86 S C 2.090 176.580 174.600 -0.183 0.000 1.016 86 S CA 0.969 59.052 58.200 -0.194 0.000 0.974 86 S CB -0.132 62.923 63.200 -0.242 0.000 0.786 86 S HN 0.262 nan 8.310 nan 0.000 0.492 87 A N 1.047 123.707 122.820 -0.267 0.000 2.169 87 A HA 0.383 4.703 4.320 0.000 0.000 0.212 87 A C 1.039 178.638 177.584 0.024 0.000 1.153 87 A CA 0.200 52.142 52.037 -0.159 0.000 0.756 87 A CB -0.360 18.507 19.000 -0.221 0.000 0.813 87 A HN 0.480 nan 8.150 nan 0.000 0.471 88 M N 0.068 119.731 119.600 0.104 0.000 2.247 88 M HA 0.200 4.680 4.480 0.000 0.000 0.326 88 M C -1.480 174.879 176.300 0.098 0.000 1.134 88 M CA -2.435 52.989 55.300 0.208 0.000 1.136 88 M CB -0.003 32.875 32.600 0.462 0.000 1.454 88 M HN -0.007 nan 8.290 nan 0.000 0.467 89 P HA -0.036 nan 4.420 nan 0.000 0.231 89 P C 0.516 177.911 177.300 0.158 0.000 1.168 89 P CA 0.992 64.192 63.100 0.165 0.000 0.779 89 P CB 0.329 32.018 31.700 -0.017 0.000 0.844 90 E N 0.600 120.850 120.200 0.083 0.000 2.097 90 E HA 0.058 4.408 4.350 0.000 0.000 0.196 90 E C 1.446 178.078 176.600 0.053 0.000 1.000 90 E CA 1.572 58.008 56.400 0.060 0.000 0.804 90 E CB -0.905 28.822 29.700 0.044 0.000 0.740 90 E HN 0.399 nan 8.360 nan 0.000 0.454 91 G N -1.034 107.801 108.800 0.058 0.000 2.582 91 G HA2 -0.069 3.891 3.960 0.000 0.000 0.222 91 G HA3 -0.069 3.891 3.960 0.000 0.000 0.222 91 G C -1.026 173.922 174.900 0.081 0.000 1.311 91 G CA -0.471 44.619 45.100 -0.015 0.000 0.915 91 G HN 0.320 nan 8.290 nan 0.000 0.528 92 Y N -3.383 116.976 120.300 0.098 0.000 2.597 92 Y HA 0.757 5.307 4.550 -0.000 0.000 0.340 92 Y C -0.249 175.745 175.900 0.156 0.000 1.097 92 Y CA -1.562 56.631 58.100 0.156 0.000 1.037 92 Y CB 1.075 39.694 38.460 0.265 0.000 1.305 92 Y HN 0.764 nan 8.280 nan 0.000 0.463 93 V N 2.638 122.784 119.914 0.387 0.000 2.439 93 V HA 0.385 4.505 4.120 0.000 0.000 0.282 93 V C -0.526 175.790 176.094 0.370 0.000 1.039 93 V CA -0.481 61.982 62.300 0.273 0.000 0.913 93 V CB 1.275 33.206 31.823 0.178 0.000 0.983 93 V HN 0.835 nan 8.190 nan 0.000 0.460 94 Q N 3.866 123.864 119.800 0.330 0.000 2.333 94 Q HA 0.523 4.863 4.340 0.000 0.000 0.268 94 Q C -0.976 175.150 176.000 0.210 0.000 1.007 94 Q CA -0.494 55.502 55.803 0.322 0.000 0.810 94 Q CB 1.638 30.618 28.738 0.403 0.000 1.264 94 Q HN 0.812 nan 8.270 nan 0.000 0.452 95 E N 3.264 123.569 120.200 0.176 0.000 2.238 95 E HA 0.606 4.956 4.350 0.000 0.000 0.267 95 E C -1.041 175.642 176.600 0.138 0.000 0.887 95 E CA -0.869 55.612 56.400 0.135 0.000 0.769 95 E CB 2.326 32.089 29.700 0.105 0.000 1.187 95 E HN 0.454 nan 8.360 nan 0.000 0.416 96 R N 0.636 121.205 120.500 0.114 0.000 2.764 96 R HA 0.538 4.878 4.340 0.000 0.000 0.270 96 R C -1.208 175.110 176.300 0.029 0.000 1.014 96 R CA -0.828 55.332 56.100 0.100 0.000 0.904 96 R CB 2.535 32.907 30.300 0.121 0.000 1.236 96 R HN 0.394 nan 8.270 nan 0.000 0.466 97 T N 1.996 116.538 114.554 -0.021 0.000 2.848 97 T HA 0.535 4.885 4.350 0.000 0.000 0.285 97 T C -0.464 174.036 174.700 -0.333 0.000 0.995 97 T CA -0.501 61.475 62.100 -0.206 0.000 0.970 97 T CB 1.042 69.746 68.868 -0.272 0.000 0.976 97 T HN 0.298 nan 8.240 nan 0.000 0.441 98 I N 3.574 123.854 120.570 -0.484 0.000 2.411 98 I HA 0.405 4.575 4.170 0.000 0.000 0.284 98 I C -1.008 174.685 176.117 -0.707 0.000 1.012 98 I CA -0.748 60.156 61.300 -0.661 0.000 1.119 98 I CB 1.103 38.636 38.000 -0.778 0.000 1.261 98 I HN 0.533 nan 8.210 nan 0.000 0.448 99 F N 5.953 125.679 119.950 -0.373 0.000 2.391 99 F HA 0.395 4.922 4.527 0.000 0.000 0.359 99 F C -0.051 175.512 175.800 -0.396 0.000 1.122 99 F CA -0.428 57.410 58.000 -0.269 0.000 1.120 99 F CB 0.477 39.403 39.000 -0.124 0.000 1.142 99 F HN 0.223 nan 8.300 nan 0.000 0.483 100 F N 3.145 123.067 119.950 -0.048 0.000 2.421 100 F HA 0.225 4.752 4.527 -0.000 0.000 0.358 100 F C 0.736 176.526 175.800 -0.017 0.000 1.115 100 F CA -0.860 57.119 58.000 -0.035 0.000 1.160 100 F CB 0.679 39.647 39.000 -0.053 0.000 1.123 100 F HN 0.362 nan 8.300 nan 0.000 0.508 101 K N 4.041 124.508 120.400 0.112 0.000 2.511 101 K HA -0.102 4.218 4.320 0.000 0.000 0.280 101 K C 0.265 176.904 176.600 0.064 0.000 1.008 101 K CA 0.432 56.758 56.287 0.064 0.000 1.050 101 K CB 0.181 32.703 32.500 0.037 0.000 0.889 101 K HN 0.747 nan 8.250 nan 0.000 0.484 102 D N 1.674 122.091 120.400 0.029 0.000 3.012 102 D HA -0.210 4.430 4.640 0.000 0.000 0.222 102 D C -0.441 175.864 176.300 0.008 0.000 1.167 102 D CA 1.371 55.380 54.000 0.015 0.000 0.854 102 D CB -0.391 40.421 40.800 0.021 0.000 1.107 102 D HN 0.705 nan 8.370 nan 0.000 0.421 103 D N -2.123 118.271 120.400 -0.009 0.000 3.057 103 D HA 0.492 5.132 4.640 0.000 0.000 0.328 103 D C 0.656 176.781 176.300 -0.291 0.000 1.317 103 D CA 0.245 54.190 54.000 -0.091 0.000 0.973 103 D CB 0.677 41.475 40.800 -0.002 0.000 1.424 103 D HN -0.001 nan 8.370 nan 0.000 0.569 104 G N -0.691 107.599 108.800 -0.850 0.000 2.516 104 G HA2 0.463 4.423 3.960 0.000 0.000 0.276 104 G HA3 0.463 4.423 3.960 0.000 0.000 0.276 104 G C -0.400 173.925 174.900 -0.957 0.000 1.390 104 G CA -0.130 44.148 45.100 -1.370 0.000 1.050 104 G HN 0.663 nan 8.290 nan 0.000 0.519 105 N N -3.139 115.170 118.700 -0.653 0.000 2.329 105 N HA 0.467 5.207 4.740 0.000 0.000 0.282 105 N C -1.835 173.850 175.510 0.292 0.000 1.198 105 N CA -0.843 52.130 53.050 -0.128 0.000 0.790 105 N CB 1.551 39.834 38.487 -0.340 0.000 1.579 105 N HN 0.324 nan 8.380 nan 0.000 0.475 106 Y N 0.011 120.424 120.300 0.187 0.000 2.420 106 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 106 Y C -0.038 175.837 175.900 -0.042 0.000 1.094 106 Y CA -1.066 57.132 58.100 0.164 0.000 1.126 106 Y CB 1.701 40.291 38.460 0.218 0.000 1.217 106 Y HN 0.433 nan 8.280 nan 0.000 0.462 107 K N 1.706 122.199 120.400 0.155 0.000 2.463 107 K HA 0.515 4.835 4.320 0.000 0.000 0.255 107 K C -0.847 175.784 176.600 0.052 0.000 0.942 107 K CA -0.634 55.681 56.287 0.046 0.000 0.814 107 K CB 1.930 34.440 32.500 0.017 0.000 1.122 107 K HN 0.775 nan 8.250 nan 0.000 0.425 108 T N -0.040 114.547 114.554 0.055 0.000 2.893 108 T HA 0.514 4.864 4.350 0.000 0.000 0.291 108 T C -0.616 174.121 174.700 0.061 0.000 1.028 108 T CA -1.009 61.122 62.100 0.052 0.000 0.995 108 T CB 2.037 70.953 68.868 0.079 0.000 1.051 108 T HN 0.546 nan 8.240 nan 0.000 0.470 109 R N 1.428 121.958 120.500 0.050 0.000 2.514 109 R HA 0.713 5.053 4.340 0.000 0.000 0.296 109 R C -1.628 174.710 176.300 0.062 0.000 1.012 109 R CA -0.610 55.528 56.100 0.063 0.000 0.897 109 R CB 1.570 31.897 30.300 0.045 0.000 1.184 109 R HN 1.011 nan 8.270 nan 0.000 0.440 110 A N 3.573 126.447 122.820 0.091 0.000 2.515 110 A HA 0.577 4.897 4.320 0.000 0.000 0.296 110 A C -1.331 176.301 177.584 0.080 0.000 1.094 110 A CA -0.763 51.322 52.037 0.079 0.000 0.718 110 A CB 1.897 20.957 19.000 0.100 0.000 1.307 110 A HN 0.758 nan 8.150 nan 0.000 0.408 111 E N 0.579 120.799 120.200 0.033 0.000 2.199 111 E HA 0.507 4.857 4.350 0.000 0.000 0.265 111 E C -1.505 175.045 176.600 -0.083 0.000 0.882 111 E CA -0.669 55.729 56.400 -0.005 0.000 0.759 111 E CB 2.301 32.002 29.700 0.002 0.000 1.148 111 E HN 0.333 nan 8.360 nan 0.000 0.412 112 V N 4.457 124.228 119.914 -0.239 0.000 2.378 112 V HA 0.440 4.560 4.120 0.000 0.000 0.288 112 V C -0.137 175.726 176.094 -0.385 0.000 1.016 112 V CA -0.492 61.584 62.300 -0.374 0.000 0.840 112 V CB 0.905 32.316 31.823 -0.685 0.000 0.994 112 V HN 0.677 nan 8.190 nan 0.000 0.431 113 K N 3.345 123.600 120.400 -0.242 0.000 2.615 113 K HA 0.581 4.901 4.320 0.000 0.000 0.291 113 K C -1.691 174.812 176.600 -0.161 0.000 1.017 113 K CA -0.927 55.271 56.287 -0.148 0.000 0.882 113 K CB 1.486 33.956 32.500 -0.051 0.000 1.522 113 K HN 0.200 nan 8.250 nan 0.000 0.412 114 F N 1.278 121.202 119.950 -0.044 0.000 2.384 114 F HA 0.282 4.809 4.527 0.001 0.000 0.338 114 F C 0.213 175.993 175.800 -0.032 0.000 1.103 114 F CA 0.007 57.981 58.000 -0.043 0.000 1.157 114 F CB 1.298 40.254 39.000 -0.073 0.000 1.167 114 F HN 0.332 nan 8.300 nan 0.000 0.529 115 E N 2.862 123.163 120.200 0.170 0.000 2.437 115 E HA 0.399 4.749 4.350 0.000 0.000 0.238 115 E C 0.576 177.242 176.600 0.111 0.000 0.969 115 E CA -0.052 56.406 56.400 0.097 0.000 0.759 115 E CB 1.105 30.832 29.700 0.046 0.000 1.283 115 E HN 0.815 nan 8.360 nan 0.000 0.416 116 G N 4.485 113.342 108.800 0.095 0.000 2.527 116 G HA2 -0.368 3.592 3.960 0.000 0.000 0.268 116 G HA3 -0.368 3.592 3.960 0.000 0.000 0.268 116 G C 0.316 175.276 174.900 0.100 0.000 1.175 116 G CA 0.415 45.551 45.100 0.059 0.000 0.962 116 G HN 0.540 nan 8.290 nan 0.000 0.560 117 D N 0.047 120.500 120.400 0.088 0.000 2.328 117 D HA 0.350 4.990 4.640 0.000 0.000 0.221 117 D C 0.946 177.403 176.300 0.261 0.000 1.072 117 D CA 0.903 54.977 54.000 0.124 0.000 0.850 117 D CB 0.167 40.990 40.800 0.038 0.000 0.922 117 D HN 0.478 nan 8.370 nan 0.000 0.516 118 T N 1.399 116.085 114.554 0.219 0.000 2.799 118 T HA 0.236 4.586 4.350 0.000 0.000 0.286 118 T C -0.272 174.427 174.700 -0.000 0.000 0.973 118 T CA -0.820 61.352 62.100 0.119 0.000 1.035 118 T CB 1.502 70.400 68.868 0.049 0.000 0.932 118 T HN 0.070 nan 8.240 nan 0.000 0.469 119 L N 5.560 126.680 121.223 -0.172 0.000 2.281 119 L HA 0.489 4.829 4.340 0.000 0.000 0.285 119 L C -0.796 175.972 176.870 -0.170 0.000 1.074 119 L CA -0.159 54.396 54.840 -0.476 0.000 0.817 119 L CB 0.511 42.365 42.059 -0.341 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.349 125.161 119.914 -0.170 0.000 2.513 120 V HA 0.397 4.517 4.120 0.000 0.000 0.299 120 V C -0.091 175.966 176.094 -0.061 0.000 1.035 120 V CA -0.851 61.406 62.300 -0.073 0.000 0.889 120 V CB 1.933 33.726 31.823 -0.049 0.000 0.988 120 V HN 0.798 nan 8.190 nan 0.000 0.440 121 N N 3.588 122.284 118.700 -0.005 0.000 2.569 121 N HA 0.332 5.072 4.740 0.000 0.000 0.254 121 N C -0.713 174.815 175.510 0.031 0.000 1.004 121 N CA -0.519 52.541 53.050 0.016 0.000 0.904 121 N CB 1.091 39.622 38.487 0.072 0.000 1.165 121 N HN 0.685 nan 8.380 nan 0.000 0.513 122 R N 4.112 124.620 120.500 0.013 0.000 2.265 122 R HA 0.539 4.879 4.340 0.000 0.000 0.328 122 R C -0.792 175.519 176.300 0.020 0.000 0.969 122 R CA -0.437 55.672 56.100 0.015 0.000 0.832 122 R CB 0.437 30.739 30.300 0.004 0.000 1.139 122 R HN 0.534 nan 8.270 nan 0.000 0.457 123 I N 2.385 122.965 120.570 0.017 0.000 2.530 123 I HA 0.348 4.518 4.170 0.000 0.000 0.297 123 I C -0.544 175.556 176.117 -0.028 0.000 1.011 123 I CA -0.902 60.404 61.300 0.009 0.000 1.107 123 I CB 2.181 40.192 38.000 0.018 0.000 1.285 123 I HN 0.495 nan 8.210 nan 0.000 0.436 124 E N 5.792 125.975 120.200 -0.028 0.000 2.199 124 E HA 0.641 4.991 4.350 0.000 0.000 0.265 124 E C -1.802 174.758 176.600 -0.068 0.000 0.882 124 E CA -0.513 55.850 56.400 -0.061 0.000 0.759 124 E CB 1.713 31.391 29.700 -0.036 0.000 1.148 124 E HN 0.558 nan 8.360 nan 0.000 0.412 125 L N 3.793 124.937 121.223 -0.131 0.000 2.385 125 L HA 0.688 5.028 4.340 0.000 0.000 0.273 125 L C -1.490 175.300 176.870 -0.134 0.000 0.990 125 L CA -0.839 53.921 54.840 -0.133 0.000 0.821 125 L CB 1.350 43.289 42.059 -0.201 0.000 1.279 125 L HN 0.393 nan 8.230 nan 0.000 0.412 126 K N 3.337 123.707 120.400 -0.050 0.000 2.426 126 K HA 0.759 5.079 4.320 0.000 0.000 0.254 126 K C -0.889 175.778 176.600 0.112 0.000 0.936 126 K CA -0.312 55.978 56.287 0.004 0.000 0.801 126 K CB 2.052 34.561 32.500 0.014 0.000 1.139 126 K HN 0.641 nan 8.250 nan 0.000 0.424 127 G N 4.599 113.503 108.800 0.174 0.000 2.461 127 G HA2 0.696 4.656 3.960 0.000 0.000 0.323 127 G HA3 0.696 4.656 3.960 0.000 0.000 0.323 127 G C -0.800 174.331 174.900 0.384 0.000 1.229 127 G CA -0.834 44.541 45.100 0.458 0.000 0.941 127 G HN 0.752 nan 8.290 nan 0.000 0.477 128 I N -1.476 119.314 120.570 0.366 0.000 3.074 128 I HA 0.637 4.807 4.170 0.000 0.000 0.310 128 I C -0.516 175.612 176.117 0.018 0.000 1.153 128 I CA -1.057 60.348 61.300 0.176 0.000 0.993 128 I CB 2.630 40.675 38.000 0.074 0.000 1.237 128 I HN 0.453 nan 8.210 nan 0.000 0.443 129 D N 1.123 121.525 120.400 0.002 0.000 2.911 129 D HA -0.205 4.435 4.640 0.000 0.000 0.227 129 D C -0.652 175.536 176.300 -0.187 0.000 1.164 129 D CA 1.179 55.126 54.000 -0.088 0.000 0.782 129 D CB -1.263 39.463 40.800 -0.123 0.000 1.094 129 D HN 0.408 nan 8.370 nan 0.000 0.425 130 F N 0.383 120.320 119.950 -0.022 0.000 2.375 130 F HA 0.331 4.858 4.527 0.000 0.000 0.333 130 F C 1.363 177.138 175.800 -0.042 0.000 1.104 130 F CA -0.377 57.595 58.000 -0.047 0.000 1.149 130 F CB 0.770 39.720 39.000 -0.083 0.000 1.190 130 F HN -0.424 nan 8.300 nan 0.000 0.533 131 K N 1.569 122.054 120.400 0.141 0.000 2.258 131 K HA 0.311 4.631 4.320 0.000 0.000 0.284 131 K C 1.030 177.681 176.600 0.085 0.000 1.051 131 K CA 0.374 56.709 56.287 0.080 0.000 0.923 131 K CB 1.050 33.579 32.500 0.048 0.000 1.046 131 K HN 0.712 nan 8.250 nan 0.000 0.474 132 E N 2.396 122.638 120.200 0.070 0.000 2.209 132 E HA -0.201 4.149 4.350 0.000 0.000 0.196 132 E C 0.578 177.209 176.600 0.052 0.000 0.993 132 E CA 2.030 58.471 56.400 0.069 0.000 0.819 132 E CB -0.760 28.985 29.700 0.074 0.000 0.745 132 E HN 0.816 nan 8.360 nan 0.000 0.477 133 D N -1.828 118.598 120.400 0.042 0.000 2.402 133 D HA 0.310 4.950 4.640 0.000 0.000 0.216 133 D C 0.981 177.297 176.300 0.027 0.000 1.128 133 D CA 0.279 54.299 54.000 0.033 0.000 0.833 133 D CB 0.240 41.057 40.800 0.029 0.000 0.971 133 D HN 0.394 nan 8.370 nan 0.000 0.503 134 G N 0.020 108.838 108.800 0.030 0.000 2.563 134 G HA2 0.035 3.995 3.960 0.000 0.000 0.283 134 G HA3 0.035 3.995 3.960 0.000 0.000 0.283 134 G C 0.893 175.794 174.900 0.002 0.000 1.309 134 G CA -0.631 44.485 45.100 0.026 0.000 1.022 134 G HN -0.024 nan 8.290 nan 0.000 0.501 135 N N -0.761 117.939 118.700 0.001 0.000 2.289 135 N HA -0.104 4.636 4.740 0.000 0.000 0.184 135 N C 1.986 177.431 175.510 -0.108 0.000 1.016 135 N CA 0.762 53.798 53.050 -0.024 0.000 0.872 135 N CB -0.071 38.422 38.487 0.010 0.000 0.973 135 N HN 0.325 nan 8.380 nan 0.000 0.433 136 I N 0.899 121.374 120.570 -0.159 0.000 2.260 136 I HA -0.065 4.105 4.170 0.000 0.000 0.237 136 I C 2.255 178.117 176.117 -0.425 0.000 1.075 136 I CA 0.629 61.719 61.300 -0.350 0.000 1.376 136 I CB -0.626 37.078 38.000 -0.493 0.000 1.107 136 I HN -0.025 nan 8.210 nan 0.000 0.420 137 L N 0.186 121.236 121.223 -0.288 0.000 2.201 137 L HA -0.086 4.254 4.340 0.000 0.000 0.212 137 L C 2.143 178.933 176.870 -0.134 0.000 1.105 137 L CA 1.235 55.934 54.840 -0.235 0.000 0.775 137 L CB -0.887 41.129 42.059 -0.072 0.000 0.913 137 L HN 0.417 nan 8.230 nan 0.000 0.440 138 G N -2.851 105.899 108.800 -0.082 0.000 2.985 138 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 138 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 138 G C 0.300 175.255 174.900 0.092 0.000 1.165 138 G CA -0.273 44.843 45.100 0.027 0.000 0.776 138 G HN 0.552 nan 8.290 nan 0.000 0.541 139 H N -0.240 118.794 119.070 -0.060 0.000 2.672 139 H HA -0.114 4.442 4.556 -0.000 0.000 0.325 139 H C 0.478 175.787 175.328 -0.031 0.000 1.158 139 H CA 1.218 57.232 56.048 -0.057 0.000 1.134 139 H CB -1.094 28.633 29.762 -0.058 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.815 121.233 120.400 0.030 0.000 2.440 140 K HA 0.300 4.620 4.320 0.000 0.000 0.206 140 K C 0.637 177.258 176.600 0.036 0.000 1.025 140 K CA -0.032 56.277 56.287 0.037 0.000 1.135 140 K CB 1.115 33.630 32.500 0.025 0.000 0.856 140 K HN 0.171 nan 8.250 nan 0.000 0.502 141 L N 1.752 122.993 121.223 0.029 0.000 2.307 141 L HA 0.262 4.602 4.340 0.000 0.000 0.282 141 L C 0.314 177.233 176.870 0.081 0.000 1.051 141 L CA -0.722 54.142 54.840 0.040 0.000 0.804 141 L CB 1.271 43.319 42.059 -0.019 0.000 1.197 141 L HN 0.096 nan 8.230 nan 0.000 0.431 142 E N 1.073 121.329 120.200 0.093 0.000 2.398 142 E HA -0.052 4.298 4.350 0.000 0.000 0.263 142 E C -1.003 175.699 176.600 0.169 0.000 1.046 142 E CA -0.076 56.396 56.400 0.121 0.000 0.908 142 E CB 0.701 30.459 29.700 0.097 0.000 0.963 142 E HN 0.337 nan 8.360 nan 0.000 0.431 143 Y N 4.763 125.096 120.300 0.056 0.000 2.636 143 Y HA 0.073 4.623 4.550 -0.000 0.000 0.334 143 Y C -0.664 175.292 175.900 0.093 0.000 1.286 143 Y CA -0.119 58.020 58.100 0.065 0.000 1.688 143 Y CB -0.814 37.667 38.460 0.035 0.000 1.662 143 Y HN 0.532 nan 8.280 nan 0.000 0.465 144 N N 0.700 119.395 118.700 -0.008 0.000 3.449 144 N HA 0.385 5.125 4.740 0.000 0.000 0.312 144 N C -2.379 173.220 175.510 0.149 0.000 1.557 144 N CA -1.002 52.062 53.050 0.024 0.000 0.864 144 N CB 1.270 39.801 38.487 0.074 0.000 1.799 144 N HN 0.078 nan 8.380 nan 0.000 0.554 145 Y N -0.866 119.420 120.300 -0.024 0.000 2.482 145 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 145 Y C -0.285 175.581 175.900 -0.057 0.000 1.091 145 Y CA -0.909 57.178 58.100 -0.021 0.000 1.027 145 Y CB 1.554 40.001 38.460 -0.022 0.000 1.306 145 Y HN 0.772 nan 8.280 nan 0.000 0.446 146 I N -1.524 118.894 120.570 -0.254 0.000 4.592 146 I HA 0.406 4.576 4.170 0.000 0.000 0.329 146 I C -0.219 175.541 176.117 -0.595 0.000 1.309 146 I CA -0.044 61.084 61.300 -0.286 0.000 1.243 146 I CB 0.796 38.678 38.000 -0.198 0.000 1.241 146 I HN 0.268 nan 8.210 nan 0.000 0.434 147 S N 1.416 116.793 115.700 -0.538 0.000 2.580 147 S HA 0.355 4.825 4.470 0.000 0.000 0.274 147 S C 0.333 174.723 174.600 -0.350 0.000 1.329 147 S CA -0.226 57.716 58.200 -0.430 0.000 1.036 147 S CB 0.554 63.569 63.200 -0.309 0.000 0.919 147 S HN 0.373 nan 8.310 nan 0.000 0.515 148 H N 1.181 120.272 119.070 0.034 0.000 2.573 148 H HA 0.260 4.816 4.556 0.000 0.000 0.236 148 H C 0.009 175.330 175.328 -0.012 0.000 0.907 148 H CA -0.013 56.056 56.048 0.034 0.000 1.058 148 H CB 0.045 29.820 29.762 0.021 0.000 1.417 148 H HN 0.500 nan 8.280 nan 0.000 0.425 149 N N 1.020 119.787 118.700 0.112 0.000 2.472 149 N HA 0.395 5.135 4.740 0.000 0.000 0.289 149 N C -1.098 174.385 175.510 -0.045 0.000 1.156 149 N CA -0.378 52.715 53.050 0.071 0.000 0.940 149 N CB 3.232 41.813 38.487 0.157 0.000 1.200 149 N HN -0.111 nan 8.380 nan 0.000 0.511 150 V N 2.090 121.961 119.914 -0.071 0.000 2.777 150 V HA 0.276 4.396 4.120 0.000 0.000 0.306 150 V C -1.768 174.265 176.094 -0.102 0.000 1.112 150 V CA -0.635 61.511 62.300 -0.256 0.000 0.917 150 V CB 1.387 32.747 31.823 -0.771 0.000 1.018 150 V HN 0.717 nan 8.190 nan 0.000 0.426 151 Y N 7.256 127.375 120.300 -0.302 0.000 2.383 151 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 151 Y C 0.058 175.731 175.900 -0.378 0.000 0.986 151 Y CA -0.858 56.903 58.100 -0.564 0.000 1.175 151 Y CB 0.955 39.073 38.460 -0.570 0.000 1.152 151 Y HN 0.536 nan 8.280 nan 0.000 0.511 152 I N 6.201 126.361 120.570 -0.683 0.000 2.353 152 I HA 0.225 4.395 4.170 0.000 0.000 0.293 152 I C 0.241 175.937 176.117 -0.702 0.000 0.992 152 I CA -0.174 60.778 61.300 -0.581 0.000 1.268 152 I CB 1.148 38.779 38.000 -0.615 0.000 1.387 152 I HN 0.635 nan 8.210 nan 0.000 0.478 153 T N 2.379 116.667 114.554 -0.444 0.000 2.906 153 T HA 0.825 5.175 4.350 0.000 0.000 0.295 153 T C -0.251 174.304 174.700 -0.242 0.000 1.075 153 T CA -0.873 61.008 62.100 -0.365 0.000 1.005 153 T CB 2.088 70.779 68.868 -0.294 0.000 1.136 153 T HN 0.647 nan 8.240 nan 0.000 0.498 154 A N 1.066 123.775 122.820 -0.185 0.000 2.351 154 A HA 0.536 4.856 4.320 0.000 0.000 0.257 154 A C 0.105 177.603 177.584 -0.144 0.000 1.087 154 A CA -0.371 51.564 52.037 -0.169 0.000 0.798 154 A CB 0.046 18.982 19.000 -0.107 0.000 1.033 154 A HN 0.879 nan 8.150 nan 0.000 0.488 155 D N 1.334 121.638 120.400 -0.161 0.000 2.441 155 D HA 0.400 5.040 4.640 0.000 0.000 0.287 155 D C 1.273 177.518 176.300 -0.092 0.000 1.198 155 D CA 0.306 54.238 54.000 -0.113 0.000 0.894 155 D CB 0.453 41.180 40.800 -0.122 0.000 1.070 155 D HN 0.587 nan 8.370 nan 0.000 0.499 156 K N 0.931 121.293 120.400 -0.065 0.000 2.044 156 K HA -0.258 4.062 4.320 0.000 0.000 0.210 156 K C 2.074 178.656 176.600 -0.029 0.000 1.049 156 K CA 2.491 58.753 56.287 -0.042 0.000 0.927 156 K CB -1.602 30.881 32.500 -0.027 0.000 0.713 156 K HN 0.496 nan 8.250 nan 0.000 0.443 157 Q N -0.612 119.173 119.800 -0.025 0.000 2.449 157 Q HA 0.014 4.354 4.340 0.000 0.000 0.214 157 Q C 2.193 178.185 176.000 -0.013 0.000 0.986 157 Q CA 2.606 58.400 55.803 -0.015 0.000 0.893 157 Q CB -1.021 27.710 28.738 -0.012 0.000 0.940 157 Q HN 0.969 nan 8.270 nan 0.000 0.477 158 K N -0.148 120.238 120.400 -0.024 0.000 2.483 158 K HA 0.403 4.724 4.320 0.000 0.000 0.206 158 K C 0.554 177.143 176.600 -0.018 0.000 1.086 158 K CA 0.438 56.715 56.287 -0.017 0.000 1.052 158 K CB -0.362 32.124 32.500 -0.023 0.000 0.904 158 K HN 0.646 nan 8.250 nan 0.000 0.557 159 N N -0.714 117.970 118.700 -0.026 0.000 2.721 159 N HA -0.147 4.593 4.740 0.000 0.000 0.249 159 N C 0.307 175.796 175.510 -0.035 0.000 1.072 159 N CA 1.393 54.437 53.050 -0.009 0.000 0.710 159 N CB -1.398 37.110 38.487 0.035 0.000 0.993 159 N HN 0.911 nan 8.380 nan 0.000 0.547 160 G N -1.332 107.352 108.800 -0.192 0.000 2.933 160 G HA2 0.658 4.618 3.960 0.000 0.000 0.203 160 G HA3 0.658 4.618 3.960 0.000 0.000 0.203 160 G C -0.728 173.768 174.900 -0.673 0.000 1.170 160 G CA -0.164 44.601 45.100 -0.558 0.000 0.880 160 G HN 0.642 nan 8.290 nan 0.000 0.573 161 I N -1.853 118.235 120.570 -0.803 0.000 3.145 161 I HA 0.921 5.091 4.170 0.000 0.000 0.313 161 I C -0.635 175.305 176.117 -0.295 0.000 1.122 161 I CA -1.351 59.624 61.300 -0.543 0.000 0.987 161 I CB 2.409 40.005 38.000 -0.674 0.000 1.236 161 I HN 0.860 nan 8.210 nan 0.000 0.453 162 K N 2.092 122.383 120.400 -0.183 0.000 2.522 162 K HA 0.999 5.319 4.320 0.000 0.000 0.275 162 K C -1.746 174.837 176.600 -0.028 0.000 1.006 162 K CA -0.935 55.316 56.287 -0.060 0.000 0.890 162 K CB 2.203 34.688 32.500 -0.026 0.000 1.475 162 K HN 1.351 nan 8.250 nan 0.000 0.441 163 A N 0.976 123.837 122.820 0.069 0.000 2.599 163 A HA 0.447 4.767 4.320 0.000 0.000 0.294 163 A C -2.002 175.679 177.584 0.162 0.000 1.055 163 A CA -0.832 51.273 52.037 0.115 0.000 0.683 163 A CB 1.666 20.754 19.000 0.148 0.000 1.278 163 A HN 0.838 nan 8.150 nan 0.000 0.412 164 N N 0.704 119.479 118.700 0.126 0.000 2.430 164 N HA 0.751 5.491 4.740 0.000 0.000 0.290 164 N C -1.496 174.033 175.510 0.031 0.000 1.063 164 N CA -0.278 52.680 53.050 -0.154 0.000 0.883 164 N CB 1.661 40.004 38.487 -0.239 0.000 1.465 164 N HN 0.902 nan 8.380 nan 0.000 0.493 165 F N -0.045 119.765 119.950 -0.234 0.000 2.654 165 F HA 0.568 5.096 4.527 0.000 0.000 0.308 165 F C -1.336 174.373 175.800 -0.151 0.000 1.108 165 F CA -1.039 56.867 58.000 -0.157 0.000 0.957 165 F CB 1.009 39.935 39.000 -0.123 0.000 1.309 165 F HN 0.134 nan 8.300 nan 0.000 0.446 166 K N 2.662 123.062 120.400 -0.001 0.000 2.159 166 K HA 0.655 4.975 4.320 0.000 0.000 0.266 166 K C -1.204 175.367 176.600 -0.049 0.000 0.975 166 K CA -0.845 55.396 56.287 -0.077 0.000 0.865 166 K CB 1.986 34.447 32.500 -0.064 0.000 1.087 166 K HN 0.458 nan 8.250 nan 0.000 0.446 167 I N 2.811 123.303 120.570 -0.130 0.000 2.474 167 I HA 0.338 4.508 4.170 0.000 0.000 0.294 167 I C -0.119 175.775 176.117 -0.372 0.000 1.005 167 I CA -0.756 60.391 61.300 -0.254 0.000 1.113 167 I CB 1.716 39.554 38.000 -0.270 0.000 1.289 167 I HN 0.504 nan 8.210 nan 0.000 0.436 168 R N 5.018 125.251 120.500 -0.444 0.000 2.387 168 R HA 0.438 4.778 4.340 0.000 0.000 0.314 168 R C -0.864 175.156 176.300 -0.468 0.000 0.958 168 R CA -0.698 55.189 56.100 -0.354 0.000 0.846 168 R CB 1.445 31.619 30.300 -0.211 0.000 1.147 168 R HN 0.464 nan 8.270 nan 0.000 0.447 169 H N 2.282 121.296 119.070 -0.092 0.000 2.581 169 H HA 0.174 4.730 4.556 -0.000 0.000 0.308 169 H C -0.317 174.990 175.328 -0.034 0.000 1.040 169 H CA -0.656 55.348 56.048 -0.074 0.000 1.231 169 H CB 0.926 30.698 29.762 0.017 0.000 1.396 169 H HN 0.536 nan 8.280 nan 0.000 0.467 170 N N 3.169 121.906 118.700 0.060 0.000 2.454 170 N HA 0.104 4.844 4.740 0.000 0.000 0.254 170 N C -0.096 175.453 175.510 0.065 0.000 1.228 170 N CA 0.197 53.274 53.050 0.044 0.000 0.900 170 N CB 1.060 39.563 38.487 0.027 0.000 1.089 170 N HN 0.415 nan 8.380 nan 0.000 0.449 171 I N 0.897 121.498 120.570 0.051 0.000 2.693 171 I HA 0.171 4.341 4.170 0.000 0.000 0.303 171 I C 1.621 177.762 176.117 0.039 0.000 1.025 171 I CA -0.460 60.869 61.300 0.048 0.000 1.086 171 I CB 1.809 39.836 38.000 0.045 0.000 1.268 171 I HN 0.642 nan 8.210 nan 0.000 0.440 172 E N 2.611 122.834 120.200 0.038 0.000 2.219 172 E HA -0.260 4.090 4.350 0.000 0.000 0.198 172 E C 1.152 177.767 176.600 0.026 0.000 0.998 172 E CA 1.863 58.283 56.400 0.033 0.000 0.818 172 E CB -0.752 28.967 29.700 0.031 0.000 0.741 172 E HN 0.837 nan 8.360 nan 0.000 0.477 173 D N -2.161 118.253 120.400 0.024 0.000 2.336 173 D HA 0.271 4.911 4.640 0.000 0.000 0.229 173 D C 1.425 177.736 176.300 0.018 0.000 1.061 173 D CA 0.823 54.835 54.000 0.020 0.000 0.875 173 D CB -0.141 40.670 40.800 0.019 0.000 0.904 173 D HN 0.792 nan 8.370 nan 0.000 0.525 174 G N -0.145 108.667 108.800 0.019 0.000 2.199 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 174 G C 0.542 175.450 174.900 0.013 0.000 0.982 174 G CA 0.527 45.636 45.100 0.016 0.000 0.632 174 G HN 0.816 nan 8.290 nan 0.000 0.529 175 S N -1.098 114.612 115.700 0.017 0.000 2.671 175 S HA 0.826 5.296 4.470 0.000 0.000 0.272 175 S C -0.018 174.594 174.600 0.020 0.000 1.174 175 S CA -0.078 58.131 58.200 0.016 0.000 1.004 175 S CB 2.472 65.683 63.200 0.019 0.000 1.077 175 S HN 1.116 nan 8.310 nan 0.000 0.553 176 V N 1.285 121.211 119.914 0.020 0.000 2.789 176 V HA 0.497 4.617 4.120 0.000 0.000 0.311 176 V C -0.939 175.184 176.094 0.049 0.000 1.073 176 V CA -0.711 61.605 62.300 0.025 0.000 0.921 176 V CB 1.868 33.686 31.823 -0.007 0.000 1.009 176 V HN 0.943 nan 8.190 nan 0.000 0.426 177 Q N 3.680 123.537 119.800 0.094 0.000 2.360 177 Q HA 0.443 4.783 4.340 0.000 0.000 0.254 177 Q C -1.201 174.883 176.000 0.140 0.000 0.975 177 Q CA -0.128 55.764 55.803 0.147 0.000 0.912 177 Q CB 0.968 29.839 28.738 0.221 0.000 1.212 177 Q HN 0.585 nan 8.270 nan 0.000 0.452 178 L N 2.766 124.038 121.223 0.082 0.000 2.395 178 L HA 0.667 5.007 4.340 0.000 0.000 0.269 178 L C -0.346 176.519 176.870 -0.007 0.000 1.133 178 L CA -0.293 54.552 54.840 0.008 0.000 0.812 178 L CB 1.065 43.114 42.059 -0.016 0.000 1.125 178 L HN 0.867 nan 8.230 nan 0.000 0.452 179 A N 2.691 125.439 122.820 -0.121 0.000 2.545 179 A HA 0.281 4.601 4.320 0.000 0.000 0.300 179 A C -0.557 176.912 177.584 -0.191 0.000 1.252 179 A CA -0.645 51.182 52.037 -0.349 0.000 0.753 179 A CB 0.317 19.136 19.000 -0.302 0.000 1.144 179 A HN 0.633 nan 8.150 nan 0.000 0.457 180 D N 1.788 122.083 120.400 -0.175 0.000 2.325 180 D HA 0.266 4.906 4.640 0.000 0.000 0.251 180 D C -0.527 175.669 176.300 -0.172 0.000 1.196 180 D CA 0.467 54.405 54.000 -0.104 0.000 0.866 180 D CB 0.329 41.153 40.800 0.040 0.000 1.101 180 D HN 0.567 nan 8.370 nan 0.000 0.476 181 H N 2.600 121.291 119.070 -0.631 0.000 2.473 181 H HA 0.318 4.874 4.556 0.000 0.000 0.327 181 H C -0.754 174.093 175.328 -0.802 0.000 1.105 181 H CA -0.134 55.463 56.048 -0.751 0.000 1.280 181 H CB 0.660 29.509 29.762 -1.522 0.000 1.450 181 H HN 0.313 nan 8.280 nan 0.000 0.492 182 Y N 1.364 121.615 120.300 -0.081 0.000 2.338 182 Y HA 0.280 4.830 4.550 0.000 0.000 0.333 182 Y C -0.080 175.854 175.900 0.057 0.000 0.968 182 Y CA -0.608 57.505 58.100 0.021 0.000 1.123 182 Y CB 1.693 40.205 38.460 0.086 0.000 1.165 182 Y HN 0.549 nan 8.280 nan 0.000 0.452 183 Q N 3.177 123.092 119.800 0.192 0.000 2.394 183 Q HA 0.542 4.882 4.340 0.000 0.000 0.273 183 Q C -1.690 174.399 176.000 0.147 0.000 1.089 183 Q CA -0.964 54.959 55.803 0.201 0.000 0.812 183 Q CB 2.522 31.436 28.738 0.292 0.000 1.353 183 Q HN 0.775 nan 8.270 nan 0.000 0.438 184 Q N 2.765 122.639 119.800 0.123 0.000 2.271 184 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 184 Q C -1.886 174.154 176.000 0.066 0.000 1.021 184 Q CA -0.600 55.240 55.803 0.061 0.000 0.802 184 Q CB 1.612 30.385 28.738 0.059 0.000 1.282 184 Q HN 0.648 nan 8.270 nan 0.000 0.431 185 N N 1.527 120.215 118.700 -0.021 0.000 2.284 185 N HA 0.586 5.326 4.740 0.000 0.000 0.300 185 N C -1.645 173.842 175.510 -0.039 0.000 1.047 185 N CA -0.296 52.764 53.050 0.017 0.000 0.821 185 N CB 2.308 40.754 38.487 -0.068 0.000 1.337 185 N HN 0.630 nan 8.380 nan 0.000 0.482 186 T N -1.530 113.121 114.554 0.162 0.000 2.912 186 T HA 0.602 4.952 4.350 0.000 0.000 0.299 186 T C -3.066 171.838 174.700 0.339 0.000 1.052 186 T CA -2.046 60.164 62.100 0.183 0.000 0.996 186 T CB 2.351 71.287 68.868 0.112 0.000 1.070 186 T HN 0.147 nan 8.240 nan 0.000 0.465 187 P HA 0.292 nan 4.420 nan 0.000 0.269 187 P C 0.393 177.804 177.300 0.184 0.000 1.215 187 P CA -0.455 62.816 63.100 0.286 0.000 0.780 187 P CB 1.205 33.032 31.700 0.213 0.000 0.898 188 I N 0.416 121.076 120.570 0.149 0.000 2.867 188 I HA 0.063 4.233 4.170 0.000 0.000 0.265 188 I C 1.646 177.806 176.117 0.071 0.000 1.162 188 I CA 0.619 61.978 61.300 0.099 0.000 1.471 188 I CB -0.373 37.673 38.000 0.076 0.000 1.123 188 I HN 0.424 nan 8.210 nan 0.000 0.440 189 G N -0.228 108.611 108.800 0.065 0.000 2.562 189 G HA2 0.291 4.252 3.960 0.000 0.000 0.275 189 G HA3 0.291 4.252 3.960 0.000 0.000 0.275 189 G C 0.289 175.216 174.900 0.046 0.000 1.196 189 G CA 0.416 45.544 45.100 0.046 0.000 0.908 189 G HN 0.307 nan 8.290 nan 0.000 0.524 190 D N -0.720 119.700 120.400 0.033 0.000 2.340 190 D HA 0.433 5.073 4.640 0.000 0.000 0.217 190 D C 1.240 177.554 176.300 0.024 0.000 1.081 190 D CA 0.414 54.433 54.000 0.031 0.000 0.842 190 D CB -0.026 40.788 40.800 0.023 0.000 0.934 190 D HN 0.740 nan 8.370 nan 0.000 0.511 191 G N 0.692 109.505 108.800 0.021 0.000 2.651 191 G HA2 0.472 4.432 3.960 0.000 0.000 0.260 191 G HA3 0.472 4.432 3.960 0.000 0.000 0.260 191 G C -2.215 172.690 174.900 0.009 0.000 1.216 191 G CA -0.574 44.532 45.100 0.011 0.000 0.913 191 G HN 0.241 nan 8.290 nan 0.000 0.535 192 P HA 0.410 nan 4.420 nan 0.000 0.275 192 P C -0.333 176.955 177.300 -0.021 0.000 1.228 192 P CA -0.359 62.737 63.100 -0.006 0.000 0.786 192 P CB 1.385 33.075 31.700 -0.015 0.000 0.927 193 V N -0.978 118.931 119.914 -0.009 0.000 3.188 193 V HA 0.532 4.652 4.120 0.000 0.000 0.305 193 V C -1.283 174.813 176.094 0.002 0.000 1.232 193 V CA -1.170 61.108 62.300 -0.036 0.000 1.043 193 V CB 1.815 33.638 31.823 0.000 0.000 1.068 193 V HN 0.074 nan 8.190 nan 0.000 0.439 194 L N 2.918 124.128 121.223 -0.022 0.000 2.260 194 L HA 0.531 4.871 4.340 0.000 0.000 0.289 194 L C -0.051 176.868 176.870 0.081 0.000 1.057 194 L CA -0.182 54.650 54.840 -0.013 0.000 0.811 194 L CB 0.793 42.790 42.059 -0.102 0.000 1.184 194 L HN 0.558 nan 8.230 nan 0.000 0.429 195 L N 6.759 128.010 121.223 0.047 0.000 2.261 195 L HA 0.371 4.711 4.340 0.000 0.000 0.289 195 L C -1.708 175.189 176.870 0.045 0.000 1.059 195 L CA -1.630 53.224 54.840 0.023 0.000 0.816 195 L CB 0.864 42.919 42.059 -0.006 0.000 1.191 195 L HN 0.447 nan 8.230 nan 0.000 0.431 196 P HA 0.131 nan 4.420 nan 0.000 0.274 196 P C -0.911 176.478 177.300 0.148 0.000 1.237 196 P CA -0.478 62.758 63.100 0.227 0.000 0.793 196 P CB 1.286 33.129 31.700 0.238 0.000 0.977 197 D N 0.744 121.217 120.400 0.121 0.000 2.354 197 D HA 0.166 4.806 4.640 0.000 0.000 0.247 197 D C 0.243 176.471 176.300 -0.119 0.000 1.138 197 D CA -0.056 53.896 54.000 -0.081 0.000 0.958 197 D CB 0.134 40.825 40.800 -0.181 0.000 1.144 197 D HN 0.259 nan 8.370 nan 0.000 0.458 198 N N 1.496 120.101 118.700 -0.159 0.000 2.407 198 N HA 0.089 4.829 4.740 0.000 0.000 0.250 198 N C 0.024 175.425 175.510 -0.181 0.000 1.236 198 N CA 0.571 53.413 53.050 -0.347 0.000 0.879 198 N CB 0.202 38.458 38.487 -0.384 0.000 1.088 198 N HN 0.459 nan 8.380 nan 0.000 0.450 199 H N -1.118 117.676 119.070 -0.461 0.000 2.917 199 H HA 0.313 4.869 4.556 0.000 0.000 0.299 199 H C -1.515 173.728 175.328 -0.143 0.000 1.418 199 H CA -0.680 55.288 56.048 -0.133 0.000 1.138 199 H CB 0.211 29.931 29.762 -0.070 0.000 1.830 199 H HN 0.404 nan 8.280 nan 0.000 0.514 200 Y N -0.104 120.235 120.300 0.065 0.000 2.549 200 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 200 Y C 0.052 175.947 175.900 -0.008 0.000 1.053 200 Y CA -0.991 57.115 58.100 0.010 0.000 1.105 200 Y CB 2.116 40.620 38.460 0.074 0.000 1.258 200 Y HN 0.367 nan 8.280 nan 0.000 0.478 201 L N 1.879 123.165 121.223 0.104 0.000 2.356 201 L HA 0.498 4.838 4.340 0.000 0.000 0.277 201 L C -0.484 176.402 176.870 0.027 0.000 0.996 201 L CA -0.618 54.230 54.840 0.014 0.000 0.822 201 L CB 1.921 43.951 42.059 -0.048 0.000 1.256 201 L HN 0.561 nan 8.230 nan 0.000 0.413 202 S N 1.822 117.533 115.700 0.019 0.000 2.456 202 S HA 0.609 5.079 4.470 0.000 0.000 0.316 202 S C -0.503 174.117 174.600 0.033 0.000 1.089 202 S CA -0.279 57.938 58.200 0.028 0.000 1.101 202 S CB 1.177 64.372 63.200 -0.008 0.000 0.995 202 S HN 0.561 nan 8.310 nan 0.000 0.468 203 T N 3.942 118.545 114.554 0.081 0.000 2.807 203 T HA 0.661 5.011 4.350 0.000 0.000 0.279 203 T C -0.160 174.662 174.700 0.203 0.000 0.993 203 T CA -0.430 61.734 62.100 0.106 0.000 0.970 203 T CB 1.513 70.424 68.868 0.071 0.000 0.950 203 T HN 0.833 nan 8.240 nan 0.000 0.441 204 Q N 1.892 121.797 119.800 0.175 0.000 2.314 204 Q HA 0.708 5.048 4.340 0.000 0.000 0.259 204 Q C -0.170 175.959 176.000 0.214 0.000 0.951 204 Q CA -0.831 55.095 55.803 0.206 0.000 0.909 204 Q CB 0.984 29.821 28.738 0.165 0.000 1.236 204 Q HN 0.715 nan 8.270 nan 0.000 0.444 205 S N 0.154 115.980 115.700 0.209 0.000 2.704 205 S HA 0.979 5.449 4.470 0.000 0.000 0.305 205 S C -0.657 174.006 174.600 0.105 0.000 1.107 205 S CA -0.071 58.180 58.200 0.086 0.000 0.993 205 S CB 1.966 65.134 63.200 -0.055 0.000 1.110 205 S HN 1.597 nan 8.310 nan 0.000 0.534 206 A N 1.949 124.793 122.820 0.039 0.000 2.509 206 A HA 0.550 4.870 4.320 0.000 0.000 0.282 206 A C -1.290 176.298 177.584 0.006 0.000 1.054 206 A CA -0.559 51.511 52.037 0.055 0.000 0.820 206 A CB 0.432 19.489 19.000 0.095 0.000 1.333 206 A HN 0.669 nan 8.150 nan 0.000 0.409 207 L N 2.500 123.699 121.223 -0.039 0.000 2.307 207 L HA 0.767 5.107 4.340 0.000 0.000 0.282 207 L C 0.692 177.608 176.870 0.077 0.000 1.051 207 L CA -0.258 54.508 54.840 -0.123 0.000 0.804 207 L CB 1.815 43.539 42.059 -0.558 0.000 1.197 207 L HN 0.955 nan 8.230 nan 0.000 0.431 208 S N 2.258 118.098 115.700 0.233 0.000 2.752 208 S HA 0.689 5.159 4.470 0.000 0.000 0.284 208 S C -1.313 173.472 174.600 0.310 0.000 1.189 208 S CA -1.091 57.298 58.200 0.314 0.000 0.835 208 S CB 2.686 65.993 63.200 0.179 0.000 1.192 208 S HN 0.381 nan 8.310 nan 0.000 0.506 209 K N 0.732 121.251 120.400 0.200 0.000 2.426 209 K HA 0.461 4.781 4.320 0.000 0.000 0.251 209 K C -1.857 174.912 176.600 0.283 0.000 0.941 209 K CA -0.504 55.903 56.287 0.199 0.000 0.808 209 K CB 1.891 34.395 32.500 0.006 0.000 1.265 209 K HN 0.787 nan 8.250 nan 0.000 0.432 210 D N 3.793 124.481 120.400 0.479 0.000 2.339 210 D HA 0.122 4.762 4.640 0.000 0.000 0.241 210 D C -1.358 175.002 176.300 0.099 0.000 1.183 210 D CA -2.011 52.074 54.000 0.142 0.000 0.859 210 D CB 1.201 41.956 40.800 -0.076 0.000 1.067 210 D HN 0.098 nan 8.370 nan 0.000 0.484 211 P HA -0.123 nan 4.420 nan 0.000 0.221 211 P C 0.386 177.695 177.300 0.014 0.000 1.145 211 P CA 0.729 63.855 63.100 0.044 0.000 0.795 211 P CB 0.492 32.211 31.700 0.031 0.000 0.775 212 N N -0.084 118.609 118.700 -0.013 0.000 2.235 212 N HA 0.034 4.774 4.740 0.000 0.000 0.209 212 N C 0.090 175.558 175.510 -0.071 0.000 1.122 212 N CA 0.179 53.210 53.050 -0.033 0.000 0.845 212 N CB 0.298 38.766 38.487 -0.031 0.000 1.004 212 N HN 0.249 nan 8.380 nan 0.000 0.499 213 E N 1.095 121.225 120.200 -0.116 0.000 2.113 213 E HA 0.206 4.556 4.350 0.000 0.000 0.273 213 E C 0.561 177.105 176.600 -0.093 0.000 0.924 213 E CA -0.409 55.861 56.400 -0.216 0.000 0.764 213 E CB 0.773 30.096 29.700 -0.628 0.000 1.104 213 E HN -0.253 nan 8.360 nan 0.000 0.406 214 K N 3.198 123.568 120.400 -0.050 0.000 2.243 214 K HA 0.140 4.460 4.320 0.000 0.000 0.201 214 K C 0.289 176.908 176.600 0.031 0.000 1.051 214 K CA 0.356 56.643 56.287 0.000 0.000 0.970 214 K CB 0.066 32.560 32.500 -0.010 0.000 0.755 214 K HN 0.436 nan 8.250 nan 0.000 0.465 215 R N 1.667 122.182 120.500 0.024 0.000 2.679 215 R HA 0.035 4.375 4.340 0.000 0.000 0.269 215 R C 0.063 176.467 176.300 0.173 0.000 1.076 215 R CA -0.410 55.729 56.100 0.064 0.000 1.160 215 R CB 0.264 30.589 30.300 0.042 0.000 1.054 215 R HN -0.036 nan 8.270 nan 0.000 0.507 216 D N 1.988 122.462 120.400 0.122 0.000 2.417 216 D HA 0.005 4.645 4.640 0.000 0.000 0.250 216 D C -0.444 175.974 176.300 0.197 0.000 1.166 216 D CA 0.667 54.731 54.000 0.107 0.000 0.881 216 D CB 0.374 41.194 40.800 0.033 0.000 1.164 216 D HN 0.542 nan 8.370 nan 0.000 0.467 217 H N 1.402 120.502 119.070 0.051 0.000 2.948 217 H HA 0.496 5.052 4.556 0.000 0.000 0.315 217 H C -1.613 173.815 175.328 0.167 0.000 1.360 217 H CA -1.122 54.992 56.048 0.110 0.000 1.125 217 H CB 0.926 30.740 29.762 0.087 0.000 1.844 217 H HN 0.417 nan 8.280 nan 0.000 0.529 218 M N 2.261 121.995 119.600 0.223 0.000 2.271 218 M HA 0.429 4.909 4.480 0.000 0.000 0.285 218 M C -2.056 174.461 176.300 0.362 0.000 1.059 218 M CA -0.760 54.693 55.300 0.255 0.000 0.940 218 M CB 1.946 34.702 32.600 0.260 0.000 1.636 218 M HN 0.383 nan 8.290 nan 0.000 0.460 219 V N 5.279 125.376 119.914 0.304 0.000 2.439 219 V HA 0.585 4.705 4.120 0.000 0.000 0.282 219 V C -0.893 175.305 176.094 0.173 0.000 1.039 219 V CA -0.669 61.769 62.300 0.229 0.000 0.913 219 V CB 1.598 33.539 31.823 0.197 0.000 0.983 219 V HN 0.758 nan 8.190 nan 0.000 0.460 220 L N 6.299 127.605 121.223 0.139 0.000 2.409 220 L HA 0.734 5.074 4.340 0.000 0.000 0.272 220 L C -1.211 175.660 176.870 0.002 0.000 0.980 220 L CA -0.441 54.448 54.840 0.082 0.000 0.826 220 L CB 1.739 43.897 42.059 0.165 0.000 1.268 220 L HN 0.605 nan 8.230 nan 0.000 0.407 221 L N 4.300 125.503 121.223 -0.034 0.000 2.356 221 L HA 0.681 5.021 4.340 0.000 0.000 0.277 221 L C -0.997 175.774 176.870 -0.166 0.000 0.996 221 L CA 0.234 55.004 54.840 -0.117 0.000 0.822 221 L CB 1.624 43.657 42.059 -0.044 0.000 1.256 221 L HN 0.759 nan 8.230 nan 0.000 0.413 222 E N 3.940 123.941 120.200 -0.332 0.000 2.340 222 E HA 0.536 4.886 4.350 0.000 0.000 0.273 222 E C -1.796 174.483 176.600 -0.534 0.000 0.891 222 E CA -0.549 55.691 56.400 -0.267 0.000 0.757 222 E CB 2.322 31.937 29.700 -0.142 0.000 1.231 222 E HN 0.437 nan 8.360 nan 0.000 0.439 223 F N 1.026 120.992 119.950 0.027 0.000 2.536 223 F HA 0.395 4.922 4.527 -0.000 0.000 0.322 223 F C -0.627 175.188 175.800 0.025 0.000 1.144 223 F CA -0.777 57.245 58.000 0.037 0.000 0.924 223 F CB 1.682 40.702 39.000 0.033 0.000 1.181 223 F HN 0.084 nan 8.300 nan 0.000 0.438 224 V N 2.339 122.354 119.914 0.169 0.000 2.540 224 V HA 0.693 4.813 4.120 0.000 0.000 0.302 224 V C -0.482 175.649 176.094 0.060 0.000 1.035 224 V CA -0.589 61.762 62.300 0.085 0.000 0.873 224 V CB 2.065 33.908 31.823 0.034 0.000 0.992 224 V HN 0.790 nan 8.190 nan 0.000 0.428 225 T N 3.260 117.821 114.554 0.013 0.000 2.886 225 T HA 0.736 5.086 4.350 0.000 0.000 0.292 225 T C -0.048 174.588 174.700 -0.108 0.000 1.012 225 T CA -0.350 61.729 62.100 -0.035 0.000 0.982 225 T CB 1.884 70.751 68.868 -0.002 0.000 1.018 225 T HN 0.961 nan 8.240 nan 0.000 0.451 226 A N 1.936 124.604 122.820 -0.254 0.000 2.316 226 A HA 0.949 5.269 4.320 0.000 0.000 0.284 226 A C 0.186 177.702 177.584 -0.113 0.000 1.115 226 A CA -0.288 51.561 52.037 -0.314 0.000 0.812 226 A CB 0.306 18.709 19.000 -0.995 0.000 1.064 226 A HN 1.296 nan 8.150 nan 0.000 0.489 227 A N 0.130 122.971 122.820 0.035 0.000 2.493 227 A HA 0.952 5.272 4.320 0.000 0.000 0.300 227 A C 0.234 177.952 177.584 0.223 0.000 1.152 227 A CA 0.238 52.332 52.037 0.094 0.000 0.643 227 A CB 0.201 19.233 19.000 0.054 0.000 1.316 227 A HN 2.904 nan 8.150 nan 0.000 0.469 228 G N 0.000 108.925 108.800 0.208 0.000 5.446 228 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 228 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 228 G CA 0.000 45.273 45.100 0.289 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925