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 1hq4_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SGYANWIRQF PGNKLEWMGY DATA SEQUENCE IRYSGDTRYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAIGYGNSX DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TVTWNSGSLS SSVHAFPALL QSGLYTMSSS VTVPSSTWPS QTVTcSVAHP DATA SEQUENCE ASSTTVDKKL EPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 V N 1.217 121.060 119.914 -0.118 0.000 2.607 2 V HA 0.564 4.683 4.120 -0.001 0.000 0.289 2 V C 0.173 176.215 176.094 -0.086 0.000 1.053 2 V CA -0.207 61.932 62.300 -0.267 0.000 0.996 2 V CB 1.700 32.981 31.823 -0.904 0.000 0.995 2 V HN 0.132 nan 8.190 nan 0.000 0.476 3 Q N 3.757 123.528 119.800 -0.048 0.000 2.274 3 Q HA 0.584 4.923 4.340 -0.001 0.000 0.268 3 Q C -1.565 174.446 176.000 0.018 0.000 1.015 3 Q CA -0.610 55.207 55.803 0.023 0.000 0.775 3 Q CB 2.497 31.255 28.738 0.033 0.000 1.256 3 Q HN 0.495 nan 8.270 nan 0.000 0.442 4 L N 1.706 122.956 121.223 0.046 0.000 2.330 4 L HA 0.569 4.909 4.340 -0.001 0.000 0.271 4 L C -0.328 176.570 176.870 0.046 0.000 1.013 4 L CA -0.287 54.572 54.840 0.031 0.000 0.816 4 L CB 1.808 43.880 42.059 0.023 0.000 1.287 4 L HN 0.621 nan 8.230 nan 0.000 0.435 5 Q N 1.300 121.112 119.800 0.020 0.000 2.444 5 Q HA 0.367 4.706 4.340 -0.001 0.000 0.239 5 Q C -1.357 174.663 176.000 0.032 0.000 0.853 5 Q CA -0.559 55.269 55.803 0.041 0.000 0.856 5 Q CB 1.276 30.038 28.738 0.041 0.000 1.413 5 Q HN 0.587 nan 8.270 nan 0.000 0.437 6 E N 1.013 121.256 120.200 0.070 0.000 2.409 6 E HA 0.538 4.888 4.350 -0.001 0.000 0.257 6 E C -0.884 175.771 176.600 0.091 0.000 1.150 6 E CA 0.073 56.548 56.400 0.124 0.000 0.942 6 E CB 1.383 31.197 29.700 0.192 0.000 0.979 6 E HN 0.381 nan 8.360 nan 0.000 0.447 7 S N -0.862 114.896 115.700 0.096 0.000 2.560 7 S HA 0.704 5.173 4.470 -0.001 0.000 0.283 7 S C -0.826 173.787 174.600 0.023 0.000 1.141 7 S CA 0.005 58.236 58.200 0.051 0.000 0.902 7 S CB 0.897 64.128 63.200 0.052 0.000 1.104 7 S HN 0.689 nan 8.310 nan 0.000 0.454 8 G N 2.931 111.726 108.800 -0.007 0.000 2.490 8 G HA2 0.545 4.504 3.960 -0.001 0.000 0.308 8 G HA3 0.545 4.504 3.960 -0.001 0.000 0.308 8 G C -2.145 172.727 174.900 -0.046 0.000 1.286 8 G CA -0.265 44.808 45.100 -0.045 0.000 0.825 8 G HN 0.552 nan 8.290 nan 0.000 0.479 9 P HA 0.116 nan 4.420 nan 0.000 0.214 9 P C 1.578 178.851 177.300 -0.045 0.000 1.162 9 P CA 2.552 65.620 63.100 -0.053 0.000 0.874 9 P CB 0.099 31.761 31.700 -0.063 0.000 0.784 10 G N 0.265 109.038 108.800 -0.043 0.000 2.527 10 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 10 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 10 G C -0.119 174.765 174.900 -0.027 0.000 1.177 10 G CA 0.138 45.216 45.100 -0.038 0.000 0.695 10 G HN 0.558 nan 8.290 nan 0.000 0.517 11 L N 1.274 122.487 121.223 -0.016 0.000 2.438 11 L HA 0.721 5.061 4.340 -0.001 0.000 0.270 11 L C -0.511 176.373 176.870 0.022 0.000 0.972 11 L CA -0.846 54.004 54.840 0.016 0.000 0.831 11 L CB 2.038 44.123 42.059 0.042 0.000 1.273 11 L HN 0.856 nan 8.230 nan 0.000 0.405 12 V N 1.376 121.310 119.914 0.034 0.000 2.888 12 V HA 0.542 4.661 4.120 -0.001 0.000 0.309 12 V C -0.780 175.337 176.094 0.038 0.000 1.114 12 V CA -1.064 61.247 62.300 0.018 0.000 0.940 12 V CB 1.967 33.779 31.823 -0.018 0.000 1.021 12 V HN 0.748 nan 8.190 nan 0.000 0.426 13 K N 3.198 123.615 120.400 0.029 0.000 2.185 13 K HA 0.484 4.803 4.320 -0.001 0.000 0.271 13 K C -2.622 173.988 176.600 0.017 0.000 1.013 13 K CA -1.525 54.780 56.287 0.031 0.000 0.943 13 K CB 0.581 33.094 32.500 0.022 0.000 0.998 13 K HN 0.480 nan 8.250 nan 0.000 0.468 14 P HA -0.185 nan 4.420 nan 0.000 0.267 14 P C 0.401 177.700 177.300 -0.001 0.000 1.195 14 P CA 0.805 63.912 63.100 0.011 0.000 0.773 14 P CB 0.503 32.211 31.700 0.013 0.000 0.837 15 S N -1.467 114.229 115.700 -0.006 0.000 2.675 15 S HA -0.299 4.170 4.470 -0.001 0.000 0.258 15 S C 0.568 175.156 174.600 -0.021 0.000 1.282 15 S CA 1.402 59.594 58.200 -0.014 0.000 1.471 15 S CB -2.017 61.176 63.200 -0.012 0.000 1.848 15 S HN 0.598 nan 8.310 nan 0.000 0.655 16 Q N 0.921 120.708 119.800 -0.022 0.000 2.370 16 Q HA 0.654 4.994 4.340 -0.001 0.000 0.186 16 Q C -0.191 175.780 176.000 -0.048 0.000 1.093 16 Q CA 0.045 55.829 55.803 -0.032 0.000 1.142 16 Q CB 0.675 29.397 28.738 -0.027 0.000 1.175 16 Q HN 0.481 nan 8.270 nan 0.000 0.625 17 S N 0.259 115.922 115.700 -0.061 0.000 2.503 17 S HA 0.486 4.955 4.470 -0.001 0.000 0.301 17 S C -0.977 173.557 174.600 -0.111 0.000 1.087 17 S CA -0.655 57.493 58.200 -0.087 0.000 1.042 17 S CB 0.810 63.959 63.200 -0.086 0.000 1.043 17 S HN 0.337 nan 8.310 nan 0.000 0.489 18 L N 2.353 123.484 121.223 -0.153 0.000 2.307 18 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 18 L C -0.673 176.052 176.870 -0.242 0.000 1.023 18 L CA -0.231 54.484 54.840 -0.209 0.000 0.810 18 L CB 1.643 43.529 42.059 -0.287 0.000 1.231 18 L HN 0.581 nan 8.230 nan 0.000 0.423 19 S N 5.512 121.078 115.700 -0.223 0.000 2.745 19 S HA 0.536 5.006 4.470 -0.001 0.000 0.283 19 S C -0.559 173.921 174.600 -0.201 0.000 1.170 19 S CA -0.469 57.607 58.200 -0.206 0.000 1.119 19 S CB 0.946 64.058 63.200 -0.147 0.000 1.035 19 S HN 0.394 nan 8.310 nan 0.000 0.483 20 L N 2.497 123.543 121.223 -0.296 0.000 2.325 20 L HA 0.631 4.971 4.340 -0.001 0.000 0.278 20 L C -0.006 176.849 176.870 -0.026 0.000 1.023 20 L CA -0.502 54.183 54.840 -0.258 0.000 0.811 20 L CB 1.899 43.611 42.059 -0.578 0.000 1.249 20 L HN 0.410 nan 8.230 nan 0.000 0.431 21 T N 0.926 115.554 114.554 0.123 0.000 2.809 21 T HA 0.213 4.562 4.350 -0.001 0.000 0.284 21 T C -0.881 173.878 174.700 0.099 0.000 0.992 21 T CA -0.329 61.894 62.100 0.205 0.000 0.957 21 T CB 1.264 70.288 68.868 0.261 0.000 0.942 21 T HN 0.586 nan 8.240 nan 0.000 0.439 22 c N 4.502 123.040 118.600 -0.104 0.000 2.264 22 c HA 0.609 5.179 4.570 -0.001 0.000 0.324 22 c C 0.481 174.446 174.090 -0.208 0.000 1.267 22 c CA -0.249 55.905 56.329 -0.291 0.000 1.618 22 c CB -1.084 40.829 42.510 -0.995 0.000 2.278 22 c HN 0.910 nan 8.230 nan 0.000 0.499 23 T N 6.077 120.586 114.554 -0.075 0.000 2.733 23 T HA 0.388 4.738 4.350 -0.001 0.000 0.294 23 T C -0.053 174.654 174.700 0.010 0.000 0.956 23 T CA -0.173 61.916 62.100 -0.020 0.000 0.987 23 T CB 0.786 69.659 68.868 0.009 0.000 0.920 23 T HN 0.570 nan 8.240 nan 0.000 0.470 24 V N 4.106 124.044 119.914 0.039 0.000 2.481 24 V HA 0.583 4.702 4.120 -0.001 0.000 0.286 24 V C 0.499 176.615 176.094 0.036 0.000 1.042 24 V CA -0.467 61.861 62.300 0.046 0.000 0.928 24 V CB 1.730 33.598 31.823 0.076 0.000 0.986 24 V HN 0.896 nan 8.190 nan 0.000 0.462 25 T N 2.289 116.859 114.554 0.027 0.000 2.912 25 T HA 0.629 4.978 4.350 -0.001 0.000 0.299 25 T C 0.578 175.295 174.700 0.029 0.000 1.052 25 T CA 0.362 62.479 62.100 0.028 0.000 0.996 25 T CB 1.540 70.422 68.868 0.024 0.000 1.070 25 T HN 1.348 nan 8.240 nan 0.000 0.465 26 G N 1.352 110.175 108.800 0.038 0.000 2.132 26 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.234 26 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.234 26 G C -0.289 174.689 174.900 0.130 0.000 0.989 26 G CA 0.548 45.678 45.100 0.050 0.000 0.676 26 G HN 0.969 nan 8.290 nan 0.000 0.522 27 Y N -0.528 119.737 120.300 -0.058 0.000 2.598 27 Y HA 0.455 5.004 4.550 -0.001 0.000 0.333 27 Y C -0.541 175.335 175.900 -0.041 0.000 1.196 27 Y CA -0.239 57.827 58.100 -0.057 0.000 1.145 27 Y CB 0.606 39.013 38.460 -0.089 0.000 1.349 27 Y HN 0.277 nan 8.280 nan 0.000 0.469 28 S N 5.293 120.728 115.700 -0.442 0.000 2.554 28 S HA 0.366 4.835 4.470 -0.001 0.000 0.278 28 S C 0.889 175.465 174.600 -0.040 0.000 1.242 28 S CA -0.725 57.352 58.200 -0.206 0.000 1.051 28 S CB 1.001 64.050 63.200 -0.252 0.000 0.986 28 S HN 0.584 nan 8.310 nan 0.000 0.502 29 I N 2.836 123.419 120.570 0.022 0.000 2.700 29 I HA -0.113 4.056 4.170 -0.001 0.000 0.261 29 I C 2.364 178.525 176.117 0.073 0.000 1.219 29 I CA 1.351 62.674 61.300 0.039 0.000 1.463 29 I CB -1.773 36.228 38.000 0.002 0.000 1.092 29 I HN 0.748 nan 8.210 nan 0.000 0.452 30 T N -4.002 110.576 114.554 0.040 0.000 3.044 30 T HA 0.062 4.412 4.350 -0.001 0.000 0.255 30 T C 2.013 176.754 174.700 0.068 0.000 1.073 30 T CA 0.596 62.750 62.100 0.090 0.000 1.125 30 T CB -0.143 68.746 68.868 0.036 0.000 0.908 30 T HN 0.057 nan 8.240 nan 0.000 0.480 31 S N 1.148 116.782 115.700 -0.110 0.000 2.370 31 S HA 0.352 4.822 4.470 -0.001 0.000 0.226 31 S C 1.225 175.635 174.600 -0.317 0.000 1.033 31 S CA 1.132 59.186 58.200 -0.244 0.000 1.011 31 S CB -0.542 62.353 63.200 -0.507 0.000 0.852 31 S HN 1.038 nan 8.310 nan 0.000 0.457 32 G N -1.882 106.836 108.800 -0.136 0.000 2.340 32 G HA2 0.471 4.430 3.960 -0.001 0.000 0.299 32 G HA3 0.471 4.430 3.960 -0.001 0.000 0.299 32 G C -1.706 173.238 174.900 0.075 0.000 1.291 32 G CA -0.636 44.216 45.100 -0.413 0.000 0.841 32 G HN 0.052 nan 8.290 nan 0.000 0.500 33 Y N -2.289 117.985 120.300 -0.043 0.000 2.501 33 Y HA 0.145 4.695 4.550 -0.001 0.000 0.023 33 Y C 0.951 176.823 175.900 -0.047 0.000 1.697 33 Y CA 0.838 58.906 58.100 -0.053 0.000 1.423 33 Y CB -1.326 37.069 38.460 -0.108 0.000 2.068 33 Y HN 1.884 nan 8.280 nan 0.000 0.253 34 A N 0.544 123.387 122.820 0.038 0.000 3.540 34 A HA 0.945 5.265 4.320 -0.001 0.000 0.180 34 A C -0.490 176.971 177.584 -0.205 0.000 1.231 34 A CA -0.033 51.855 52.037 -0.248 0.000 0.873 34 A CB 1.479 20.153 19.000 -0.543 0.000 1.548 34 A HN 0.774 nan 8.150 nan 0.000 0.570 35 N N -2.644 116.062 118.700 0.010 0.000 3.521 35 N HA 0.152 4.892 4.740 -0.001 0.000 0.228 35 N C -2.323 173.208 175.510 0.035 0.000 1.328 35 N CA -0.202 52.973 53.050 0.208 0.000 0.907 35 N CB 0.836 39.494 38.487 0.285 0.000 1.487 35 N HN 0.640 nan 8.380 nan 0.000 0.503 36 W N 1.745 123.166 121.300 0.202 0.000 2.411 36 W HA 0.650 5.309 4.660 -0.001 0.000 0.317 36 W C -0.324 176.228 176.519 0.055 0.000 1.030 36 W CA -0.396 57.023 57.345 0.123 0.000 1.239 36 W CB 1.064 30.574 29.460 0.083 0.000 1.304 36 W HN 0.249 nan 8.180 nan 0.000 0.437 37 I N 4.639 125.427 120.570 0.363 0.000 2.569 37 I HA 0.542 4.711 4.170 -0.001 0.000 0.296 37 I C -0.208 176.076 176.117 0.278 0.000 1.028 37 I CA -1.395 60.081 61.300 0.292 0.000 1.082 37 I CB 1.955 40.133 38.000 0.297 0.000 1.264 37 I HN 0.352 nan 8.210 nan 0.000 0.429 38 R N 4.549 125.062 120.500 0.021 0.000 2.621 38 R HA 0.591 4.930 4.340 -0.001 0.000 0.292 38 R C -1.253 174.816 176.300 -0.386 0.000 0.969 38 R CA -0.903 54.996 56.100 -0.335 0.000 0.887 38 R CB 2.054 31.851 30.300 -0.839 0.000 1.180 38 R HN 0.588 nan 8.270 nan 0.000 0.450 39 Q N 3.641 123.256 119.800 -0.308 0.000 2.368 39 Q HA 0.312 4.651 4.340 -0.001 0.000 0.263 39 Q C -1.365 174.511 176.000 -0.208 0.000 1.009 39 Q CA -0.641 55.048 55.803 -0.189 0.000 0.818 39 Q CB 0.953 29.742 28.738 0.085 0.000 1.239 39 Q HN 0.597 nan 8.270 nan 0.000 0.464 40 F N 4.707 124.647 119.950 -0.016 0.000 2.444 40 F HA 0.284 4.811 4.527 -0.000 0.000 0.331 40 F C -1.476 174.328 175.800 0.006 0.000 1.167 40 F CA -1.849 56.141 58.000 -0.017 0.000 1.262 40 F CB 0.456 39.459 39.000 0.005 0.000 1.196 40 F HN 0.475 nan 8.300 nan 0.000 0.583 41 P HA 0.152 nan 4.420 nan 0.000 0.271 41 P C 0.370 177.751 177.300 0.135 0.000 1.226 41 P CA 0.469 63.653 63.100 0.139 0.000 0.765 41 P CB 1.038 32.809 31.700 0.118 0.000 0.835 42 G N 3.507 112.374 108.800 0.111 0.000 2.260 42 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.179 42 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.179 42 G C 0.604 175.564 174.900 0.101 0.000 1.002 42 G CA 0.047 45.205 45.100 0.096 0.000 0.677 42 G HN 0.458 nan 8.290 nan 0.000 0.486 43 N N -1.095 117.673 118.700 0.114 0.000 2.965 43 N HA -0.148 4.591 4.740 -0.001 0.000 0.232 43 N C 0.518 176.095 175.510 0.113 0.000 0.913 43 N CA 1.606 54.713 53.050 0.095 0.000 0.981 43 N CB -0.780 37.744 38.487 0.062 0.000 1.077 43 N HN 0.612 nan 8.380 nan 0.000 0.589 44 K N 1.806 122.311 120.400 0.176 0.000 2.472 44 K HA 0.128 4.447 4.320 -0.001 0.000 0.280 44 K C 0.163 176.855 176.600 0.153 0.000 1.028 44 K CA 0.304 56.717 56.287 0.210 0.000 1.045 44 K CB 0.208 32.901 32.500 0.321 0.000 0.902 44 K HN 0.231 nan 8.250 nan 0.000 0.478 45 L N 3.555 124.842 121.223 0.107 0.000 2.307 45 L HA 0.345 4.684 4.340 -0.001 0.000 0.282 45 L C 0.376 177.289 176.870 0.071 0.000 1.051 45 L CA -0.308 54.566 54.840 0.056 0.000 0.804 45 L CB 1.295 43.418 42.059 0.106 0.000 1.197 45 L HN 0.597 nan 8.230 nan 0.000 0.431 46 E N 2.288 122.478 120.200 -0.017 0.000 2.246 46 E HA 0.155 4.504 4.350 -0.001 0.000 0.266 46 E C -1.778 174.914 176.600 0.153 0.000 0.880 46 E CA -0.793 55.647 56.400 0.067 0.000 0.762 46 E CB 1.595 31.272 29.700 -0.038 0.000 1.180 46 E HN 0.490 nan 8.360 nan 0.000 0.416 47 W N 7.135 128.489 121.300 0.090 0.000 2.358 47 W HA 0.235 4.894 4.660 -0.001 0.000 0.307 47 W C 0.060 176.658 176.519 0.132 0.000 1.203 47 W CA -0.197 57.219 57.345 0.120 0.000 1.279 47 W CB 0.645 30.176 29.460 0.117 0.000 1.264 47 W HN 0.720 nan 8.180 nan 0.000 0.474 48 M N 4.569 123.865 119.600 -0.508 0.000 2.299 48 M HA 0.319 4.798 4.480 -0.001 0.000 0.264 48 M C 1.169 176.878 176.300 -0.984 0.000 1.095 48 M CA 1.552 56.548 55.300 -0.505 0.000 1.165 48 M CB -0.163 32.352 32.600 -0.143 0.000 1.349 48 M HN 0.568 nan 8.290 nan 0.000 0.446 49 G N -1.167 106.968 108.800 -1.109 0.000 2.320 49 G HA2 0.410 4.369 3.960 -0.001 0.000 0.296 49 G HA3 0.410 4.369 3.960 -0.001 0.000 0.296 49 G C -2.306 172.602 174.900 0.015 0.000 1.306 49 G CA -0.703 43.922 45.100 -0.792 0.000 0.836 49 G HN 0.255 nan 8.290 nan 0.000 0.517 50 Y N -1.640 118.823 120.300 0.272 0.000 2.670 50 Y HA 0.856 5.405 4.550 -0.001 0.000 0.334 50 Y C -1.456 174.540 175.900 0.160 0.000 1.185 50 Y CA -2.345 55.913 58.100 0.262 0.000 1.053 50 Y CB 1.295 39.929 38.460 0.290 0.000 1.298 50 Y HN 0.827 nan 8.280 nan 0.000 0.459 51 I N 2.706 123.528 120.570 0.421 0.000 2.466 51 I HA 0.531 4.700 4.170 -0.001 0.000 0.289 51 I C -0.513 175.626 176.117 0.036 0.000 1.026 51 I CA -0.909 60.531 61.300 0.232 0.000 1.078 51 I CB 1.391 39.475 38.000 0.141 0.000 1.249 51 I HN 0.804 nan 8.210 nan 0.000 0.429 52 R N 4.347 124.838 120.500 -0.015 0.000 2.637 52 R HA 0.142 4.481 4.340 -0.001 0.000 0.269 52 R C 0.484 176.654 176.300 -0.216 0.000 1.089 52 R CA -0.080 55.900 56.100 -0.199 0.000 1.177 52 R CB 0.614 30.736 30.300 -0.297 0.000 1.091 52 R HN 0.704 nan 8.270 nan 0.000 0.540 53 Y N -0.719 119.532 120.300 -0.081 0.000 2.403 53 Y HA -0.134 4.416 4.550 -0.001 0.000 0.291 53 Y C 1.773 177.650 175.900 -0.039 0.000 1.143 53 Y CA 1.020 59.087 58.100 -0.055 0.000 1.257 53 Y CB -0.344 38.090 38.460 -0.042 0.000 0.984 53 Y HN 0.473 nan 8.280 nan 0.000 0.550 54 S N -0.515 114.593 115.700 -0.986 0.000 2.561 54 S HA 0.281 4.750 4.470 -0.001 0.000 0.225 54 S C 1.861 176.311 174.600 -0.250 0.000 0.977 54 S CA 0.429 58.272 58.200 -0.595 0.000 0.926 54 S CB -0.608 62.190 63.200 -0.670 0.000 0.769 54 S HN 1.063 nan 8.310 nan 0.000 0.533 55 G N 1.812 110.498 108.800 -0.190 0.000 2.195 55 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.246 55 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.246 55 G C -0.214 174.662 174.900 -0.040 0.000 0.984 55 G CA 0.147 45.205 45.100 -0.069 0.000 0.633 55 G HN 0.834 nan 8.290 nan 0.000 0.525 56 D N 0.872 121.230 120.400 -0.070 0.000 2.387 56 D HA 0.596 5.235 4.640 -0.001 0.000 0.251 56 D C 0.505 176.815 176.300 0.018 0.000 1.141 56 D CA 0.683 54.664 54.000 -0.031 0.000 0.987 56 D CB 1.350 42.124 40.800 -0.043 0.000 1.116 56 D HN 0.638 nan 8.370 nan 0.000 0.491 57 T N -2.299 112.229 114.554 -0.043 0.000 2.887 57 T HA 0.699 5.048 4.350 -0.001 0.000 0.292 57 T C -0.266 174.235 174.700 -0.331 0.000 1.087 57 T CA -1.129 60.891 62.100 -0.133 0.000 1.009 57 T CB 2.215 70.901 68.868 -0.303 0.000 1.203 57 T HN 0.354 nan 8.240 nan 0.000 0.518 58 R N 0.604 120.768 120.500 -0.561 0.000 2.548 58 R HA 0.429 4.769 4.340 -0.001 0.000 0.280 58 R C -1.819 174.200 176.300 -0.469 0.000 1.061 58 R CA -0.606 55.164 56.100 -0.551 0.000 0.915 58 R CB 1.686 31.623 30.300 -0.605 0.000 1.210 58 R HN 0.886 nan 8.270 nan 0.000 0.442 59 Y N 0.695 120.917 120.300 -0.130 0.000 2.485 59 Y HA 0.321 4.870 4.550 -0.001 0.000 0.345 59 Y C 0.962 176.783 175.900 -0.132 0.000 0.998 59 Y CA -1.170 56.801 58.100 -0.215 0.000 1.059 59 Y CB 2.079 40.467 38.460 -0.121 0.000 1.234 59 Y HN 0.388 nan 8.280 nan 0.000 0.461 60 N N 3.592 122.225 118.700 -0.111 0.000 2.447 60 N HA 0.025 4.764 4.740 -0.001 0.000 0.263 60 N C -2.048 173.523 175.510 0.102 0.000 1.226 60 N CA -1.150 51.939 53.050 0.066 0.000 0.906 60 N CB 1.281 39.754 38.487 -0.024 0.000 1.060 60 N HN 0.379 nan 8.380 nan 0.000 0.468 61 P HA -0.115 nan 4.420 nan 0.000 0.224 61 P C 0.786 178.132 177.300 0.077 0.000 1.142 61 P CA 1.167 64.331 63.100 0.107 0.000 0.778 61 P CB 0.171 31.936 31.700 0.109 0.000 0.764 62 S N -2.531 113.213 115.700 0.073 0.000 2.556 62 S HA 0.149 4.618 4.470 -0.001 0.000 0.216 62 S C 1.204 175.822 174.600 0.029 0.000 0.970 62 S CA -0.016 58.217 58.200 0.056 0.000 0.912 62 S CB -0.668 62.577 63.200 0.075 0.000 0.790 62 S HN 0.107 nan 8.310 nan 0.000 0.504 63 L N 0.756 121.981 121.223 0.003 0.000 2.906 63 L HA 0.345 4.685 4.340 -0.001 0.000 0.255 63 L C -0.176 176.636 176.870 -0.095 0.000 1.166 63 L CA -0.581 54.228 54.840 -0.053 0.000 0.977 63 L CB 0.118 42.119 42.059 -0.096 0.000 1.313 63 L HN 0.113 nan 8.230 nan 0.000 0.549 64 K N 0.043 120.423 120.400 -0.033 0.000 2.336 64 K HA 0.161 4.481 4.320 -0.001 0.000 0.262 64 K C 1.117 177.693 176.600 -0.040 0.000 0.992 64 K CA 0.598 56.875 56.287 -0.016 0.000 0.927 64 K CB 0.059 32.589 32.500 0.050 0.000 0.956 64 K HN 0.167 nan 8.250 nan 0.000 0.495 65 S N -0.604 115.073 115.700 -0.038 0.000 2.450 65 S HA -0.351 4.118 4.470 -0.001 0.000 0.248 65 S C 1.005 175.565 174.600 -0.067 0.000 1.240 65 S CA 1.426 59.604 58.200 -0.036 0.000 1.532 65 S CB -1.444 61.746 63.200 -0.016 0.000 1.941 65 S HN 0.793 nan 8.310 nan 0.000 0.623 66 R N 0.020 120.458 120.500 -0.104 0.000 2.369 66 R HA 0.580 4.920 4.340 -0.001 0.000 0.210 66 R C 0.924 177.115 176.300 -0.181 0.000 0.881 66 R CA 0.515 56.546 56.100 -0.115 0.000 1.031 66 R CB 0.555 30.801 30.300 -0.091 0.000 1.184 66 R HN 0.638 nan 8.270 nan 0.000 0.581 67 I N 0.597 121.000 120.570 -0.279 0.000 2.488 67 I HA 0.253 4.422 4.170 -0.001 0.000 0.299 67 I C -0.866 174.935 176.117 -0.526 0.000 0.984 67 I CA -0.395 60.645 61.300 -0.433 0.000 1.250 67 I CB 1.777 39.428 38.000 -0.581 0.000 1.389 67 I HN -0.079 nan 8.210 nan 0.000 0.488 68 S N 7.779 123.248 115.700 -0.385 0.000 2.609 68 S HA 0.479 4.948 4.470 -0.001 0.000 0.250 68 S C -0.980 173.632 174.600 0.020 0.000 1.112 68 S CA -0.645 57.467 58.200 -0.148 0.000 1.102 68 S CB 0.385 63.551 63.200 -0.058 0.000 1.124 68 S HN 0.465 nan 8.310 nan 0.000 0.460 69 I N 4.922 125.644 120.570 0.253 0.000 2.331 69 I HA 0.478 4.647 4.170 -0.001 0.000 0.292 69 I C 0.727 177.072 176.117 0.380 0.000 0.998 69 I CA -0.218 61.311 61.300 0.382 0.000 1.267 69 I CB 1.701 40.043 38.000 0.569 0.000 1.386 69 I HN 0.746 nan 8.210 nan 0.000 0.476 70 T N 3.500 118.302 114.554 0.414 0.000 2.804 70 T HA 0.847 5.196 4.350 -0.001 0.000 0.290 70 T C -0.547 174.455 174.700 0.503 0.000 1.099 70 T CA -1.024 61.310 62.100 0.390 0.000 1.011 70 T CB 2.448 71.503 68.868 0.312 0.000 1.291 70 T HN 0.789 nan 8.240 nan 0.000 0.523 71 R N -0.584 120.175 120.500 0.431 0.000 2.766 71 R HA 0.737 5.076 4.340 -0.001 0.000 0.270 71 R C -2.037 174.498 176.300 0.393 0.000 1.035 71 R CA -0.974 55.339 56.100 0.354 0.000 0.911 71 R CB 1.055 31.471 30.300 0.194 0.000 1.243 71 R HN 0.622 nan 8.270 nan 0.000 0.460 72 D N 0.793 121.369 120.400 0.293 0.000 2.336 72 D HA 0.075 4.714 4.640 -0.001 0.000 0.248 72 D C 0.383 176.766 176.300 0.138 0.000 1.326 72 D CA -0.259 53.892 54.000 0.252 0.000 0.973 72 D CB 1.836 42.853 40.800 0.362 0.000 1.255 72 D HN 0.712 nan 8.370 nan 0.000 0.558 73 T N -0.122 114.493 114.554 0.101 0.000 2.849 73 T HA -0.177 4.172 4.350 -0.001 0.000 0.270 73 T C 1.703 176.434 174.700 0.052 0.000 1.066 73 T CA 1.603 63.740 62.100 0.062 0.000 1.130 73 T CB 0.091 68.988 68.868 0.048 0.000 0.864 73 T HN 0.184 nan 8.240 nan 0.000 0.481 74 S N 0.625 116.364 115.700 0.064 0.000 2.406 74 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 74 S C 1.964 176.598 174.600 0.056 0.000 1.020 74 S CA 0.445 58.676 58.200 0.052 0.000 0.965 74 S CB -0.240 62.993 63.200 0.055 0.000 0.798 74 S HN 0.379 nan 8.310 nan 0.000 0.488 75 K N 1.220 121.668 120.400 0.080 0.000 2.334 75 K HA 0.183 4.502 4.320 -0.001 0.000 0.195 75 K C 0.386 177.022 176.600 0.059 0.000 1.045 75 K CA 0.128 56.464 56.287 0.082 0.000 1.004 75 K CB -0.544 32.036 32.500 0.134 0.000 0.837 75 K HN 0.623 nan 8.250 nan 0.000 0.510 76 N N 2.043 120.775 118.700 0.054 0.000 2.688 76 N HA -0.193 4.547 4.740 -0.001 0.000 0.261 76 N C -1.355 174.176 175.510 0.034 0.000 1.116 76 N CA 0.328 53.401 53.050 0.039 0.000 0.689 76 N CB -0.638 37.866 38.487 0.028 0.000 0.882 76 N HN 0.409 nan 8.380 nan 0.000 0.554 77 Q N 0.553 120.358 119.800 0.007 0.000 2.468 77 Q HA 0.408 4.747 4.340 -0.001 0.000 0.263 77 Q C -1.004 174.842 176.000 -0.257 0.000 0.979 77 Q CA -1.048 54.707 55.803 -0.079 0.000 0.932 77 Q CB 0.692 29.324 28.738 -0.177 0.000 1.462 77 Q HN 0.230 nan 8.270 nan 0.000 0.403 78 F N -0.061 119.603 119.950 -0.476 0.000 2.518 78 F HA 0.929 5.455 4.527 -0.001 0.000 0.338 78 F C -0.961 174.481 175.800 -0.596 0.000 1.065 78 F CA -1.140 56.596 58.000 -0.441 0.000 1.012 78 F CB 1.073 40.050 39.000 -0.039 0.000 1.297 78 F HN 0.431 nan 8.300 nan 0.000 0.489 79 F N 0.489 120.672 119.950 0.389 0.000 2.650 79 F HA 0.680 5.206 4.527 -0.001 0.000 0.320 79 F C -1.105 174.746 175.800 0.085 0.000 1.091 79 F CA -1.157 56.954 58.000 0.185 0.000 0.962 79 F CB 1.868 40.904 39.000 0.061 0.000 1.363 79 F HN 0.501 nan 8.300 nan 0.000 0.482 80 L N 1.703 122.814 121.223 -0.187 0.000 2.386 80 L HA 0.699 5.038 4.340 -0.001 0.000 0.271 80 L C -1.209 175.433 176.870 -0.380 0.000 0.993 80 L CA -0.326 54.161 54.840 -0.589 0.000 0.819 80 L CB 2.057 43.166 42.059 -1.584 0.000 1.294 80 L HN 0.748 nan 8.230 nan 0.000 0.414 81 Q N 3.758 123.379 119.800 -0.298 0.000 2.359 81 Q HA 0.857 5.196 4.340 -0.001 0.000 0.274 81 Q C -1.951 173.895 176.000 -0.256 0.000 1.074 81 Q CA -0.522 55.136 55.803 -0.241 0.000 0.810 81 Q CB 2.346 30.992 28.738 -0.153 0.000 1.342 81 Q HN 0.992 nan 8.270 nan 0.000 0.427 82 V N -0.494 119.402 119.914 -0.029 0.000 2.901 82 V HA 0.672 4.791 4.120 -0.001 0.000 0.257 82 V C -0.772 175.327 176.094 0.007 0.000 1.709 82 V CA -0.123 62.171 62.300 -0.011 0.000 0.926 82 V CB 0.803 32.615 31.823 -0.019 0.000 1.291 82 V HN 0.972 nan 8.190 nan 0.000 0.460 83 T N -0.638 113.929 114.554 0.022 0.000 2.870 83 T HA 0.595 4.944 4.350 -0.001 0.000 0.277 83 T C 1.370 176.096 174.700 0.043 0.000 1.000 83 T CA 0.154 62.269 62.100 0.024 0.000 0.982 83 T CB 1.366 70.243 68.868 0.015 0.000 1.249 83 T HN 1.875 nan 8.240 nan 0.000 0.589 84 T N -1.814 112.763 114.554 0.039 0.000 2.881 84 T HA -0.067 4.282 4.350 -0.001 0.000 0.270 84 T C 1.520 176.253 174.700 0.056 0.000 1.068 84 T CA 1.278 63.410 62.100 0.053 0.000 1.131 84 T CB -0.683 68.210 68.868 0.041 0.000 0.871 84 T HN 0.644 nan 8.240 nan 0.000 0.479 85 E N 1.437 121.654 120.200 0.028 0.000 2.333 85 E HA -0.079 4.270 4.350 -0.001 0.000 0.198 85 E C 1.321 177.982 176.600 0.101 0.000 1.007 85 E CA 0.856 57.254 56.400 -0.004 0.000 0.845 85 E CB -0.225 29.451 29.700 -0.040 0.000 0.766 85 E HN 0.561 nan 8.360 nan 0.000 0.507 86 D N -0.257 120.234 120.400 0.153 0.000 2.328 86 D HA -0.007 4.632 4.640 -0.001 0.000 0.226 86 D C -0.229 176.258 176.300 0.311 0.000 1.066 86 D CA 0.331 54.489 54.000 0.262 0.000 0.861 86 D CB 0.134 41.044 40.800 0.184 0.000 0.912 86 D HN 0.000 nan 8.370 nan 0.000 0.521 87 T N 1.238 115.933 114.554 0.235 0.000 2.814 87 T HA 0.520 4.870 4.350 -0.001 0.000 0.297 87 T C 0.261 175.095 174.700 0.223 0.000 0.956 87 T CA -0.101 62.126 62.100 0.212 0.000 1.123 87 T CB 1.266 70.226 68.868 0.153 0.000 0.902 87 T HN 0.185 nan 8.240 nan 0.000 0.528 88 A N 3.080 125.983 122.820 0.138 0.000 2.361 88 A HA 0.617 4.936 4.320 -0.001 0.000 0.297 88 A C -0.688 176.802 177.584 -0.156 0.000 1.036 88 A CA -0.978 51.027 52.037 -0.053 0.000 0.589 88 A CB 0.560 19.386 19.000 -0.290 0.000 1.418 88 A HN 0.541 nan 8.150 nan 0.000 0.539 89 T N 1.287 115.669 114.554 -0.286 0.000 2.749 89 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 89 T C -1.346 173.050 174.700 -0.506 0.000 0.970 89 T CA 0.424 62.337 62.100 -0.311 0.000 0.980 89 T CB -0.037 68.635 68.868 -0.328 0.000 0.924 89 T HN 0.335 nan 8.240 nan 0.000 0.456 90 Y N 2.592 122.756 120.300 -0.227 0.000 2.328 90 Y HA 0.496 5.045 4.550 -0.001 0.000 0.337 90 Y C -0.231 175.665 175.900 -0.006 0.000 1.008 90 Y CA -0.762 57.306 58.100 -0.053 0.000 1.129 90 Y CB 0.841 39.303 38.460 0.003 0.000 1.185 90 Y HN 0.597 nan 8.280 nan 0.000 0.476 91 Y N 1.474 122.009 120.300 0.392 0.000 2.524 91 Y HA 0.605 5.154 4.550 -0.001 0.000 0.344 91 Y C -0.172 175.762 175.900 0.056 0.000 1.012 91 Y CA -1.298 56.968 58.100 0.277 0.000 1.068 91 Y CB 1.547 40.216 38.460 0.348 0.000 1.249 91 Y HN 0.639 nan 8.280 nan 0.000 0.468 92 c N 0.721 119.254 118.600 -0.112 0.000 2.493 92 c HA 1.041 5.611 4.570 -0.001 0.000 0.326 92 c C -0.213 173.666 174.090 -0.351 0.000 1.200 92 c CA -0.847 55.123 56.329 -0.598 0.000 1.739 92 c CB 0.358 42.153 42.510 -1.191 0.000 2.300 92 c HN 1.047 nan 8.230 nan 0.000 0.500 93 A N 2.318 124.892 122.820 -0.410 0.000 2.608 93 A HA 0.901 5.221 4.320 -0.001 0.000 0.292 93 A C -1.002 176.317 177.584 -0.442 0.000 1.066 93 A CA -0.590 51.100 52.037 -0.577 0.000 0.676 93 A CB 0.864 18.992 19.000 -1.452 0.000 1.277 93 A HN 1.702 nan 8.150 nan 0.000 0.413 94 I N -1.905 118.409 120.570 -0.426 0.000 3.145 94 I HA 1.023 5.193 4.170 -0.001 0.000 0.313 94 I C 0.115 176.001 176.117 -0.385 0.000 1.122 94 I CA -0.875 60.162 61.300 -0.438 0.000 0.987 94 I CB 2.495 40.090 38.000 -0.675 0.000 1.236 94 I HN 1.613 nan 8.210 nan 0.000 0.453 95 G N 1.270 109.868 108.800 -0.337 0.000 2.378 95 G HA2 0.428 4.388 3.960 -0.001 0.000 0.302 95 G HA3 0.428 4.388 3.960 -0.001 0.000 0.302 95 G C -2.564 172.456 174.900 0.200 0.000 1.669 95 G CA -0.635 44.413 45.100 -0.087 0.000 0.920 95 G HN 0.868 nan 8.290 nan 0.000 0.697 96 Y N 0.979 121.376 120.300 0.161 0.000 2.519 96 Y HA 0.627 5.176 4.550 -0.001 0.000 0.336 96 Y C 0.740 176.695 175.900 0.092 0.000 1.089 96 Y CA 1.022 59.208 58.100 0.144 0.000 1.025 96 Y CB 1.863 40.438 38.460 0.191 0.000 1.318 96 Y HN 2.387 nan 8.280 nan 0.000 0.452 97 G N 4.043 112.396 108.800 -0.746 0.000 2.528 97 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.262 97 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.262 97 G C 0.247 175.027 174.900 -0.201 0.000 1.200 97 G CA 0.247 45.087 45.100 -0.434 0.000 0.951 97 G HN 1.395 nan 8.290 nan 0.000 0.566 98 N N 0.628 119.260 118.700 -0.112 0.000 2.535 98 N HA 0.325 5.064 4.740 -0.001 0.000 0.203 98 N C 0.509 175.975 175.510 -0.074 0.000 1.301 98 N CA 0.903 53.904 53.050 -0.082 0.000 0.859 98 N CB -0.137 38.316 38.487 -0.057 0.000 1.055 98 N HN 1.268 nan 8.380 nan 0.000 0.457 102 Y N -1.371 118.903 120.300 -0.044 0.000 2.401 102 Y HA 0.581 5.131 4.550 -0.001 0.000 0.330 102 Y C -1.121 174.758 175.900 -0.035 0.000 1.071 102 Y CA -0.768 57.337 58.100 0.008 0.000 1.049 102 Y CB 1.813 40.196 38.460 -0.128 0.000 1.239 102 Y HN 0.346 nan 8.280 nan 0.000 0.437 103 W N 0.957 122.257 121.300 0.001 0.000 2.799 103 W HA 0.756 5.415 4.660 -0.002 0.000 0.349 103 W C 0.287 176.826 176.519 0.033 0.000 1.100 103 W CA -1.273 56.056 57.345 -0.028 0.000 1.174 103 W CB 1.480 30.849 29.460 -0.153 0.000 1.427 103 W HN 0.669 nan 8.180 nan 0.000 0.547 104 G N 0.820 109.811 108.800 0.319 0.000 2.528 104 G HA2 0.278 4.238 3.960 -0.001 0.000 0.289 104 G HA3 0.278 4.238 3.960 -0.001 0.000 0.289 104 G C 0.680 175.795 174.900 0.358 0.000 1.192 104 G CA -0.425 44.831 45.100 0.258 0.000 0.921 104 G HN 0.492 nan 8.290 nan 0.000 0.512 105 Q N -0.028 119.920 119.800 0.246 0.000 2.181 105 Q HA 0.130 4.469 4.340 -0.001 0.000 0.205 105 Q C 0.964 177.161 176.000 0.328 0.000 0.980 105 Q CA 1.298 57.241 55.803 0.234 0.000 0.862 105 Q CB -0.651 28.164 28.738 0.128 0.000 0.905 105 Q HN 1.867 nan 8.270 nan 0.000 0.429 106 G N -0.361 108.584 108.800 0.241 0.000 2.576 106 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 106 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 106 G C -1.284 173.565 174.900 -0.085 0.000 1.242 106 G CA -0.236 44.793 45.100 -0.118 0.000 0.819 106 G HN 0.311 nan 8.290 nan 0.000 0.655 107 T N 1.531 116.015 114.554 -0.118 0.000 2.928 107 T HA 0.553 4.902 4.350 -0.001 0.000 0.296 107 T C -0.318 174.375 174.700 -0.013 0.000 1.000 107 T CA -0.637 61.450 62.100 -0.022 0.000 0.989 107 T CB 1.057 69.952 68.868 0.044 0.000 1.005 107 T HN 1.116 nan 8.240 nan 0.000 0.442 108 L N 6.729 127.941 121.223 -0.019 0.000 2.290 108 L HA 0.665 5.004 4.340 -0.001 0.000 0.284 108 L C -1.122 175.772 176.870 0.041 0.000 1.078 108 L CA -0.194 54.647 54.840 0.000 0.000 0.815 108 L CB 0.887 42.928 42.059 -0.030 0.000 1.162 108 L HN 0.440 nan 8.230 nan 0.000 0.435 109 V N 4.556 124.539 119.914 0.114 0.000 2.444 109 V HA 0.412 4.531 4.120 -0.001 0.000 0.294 109 V C -0.007 176.153 176.094 0.109 0.000 1.022 109 V CA -0.519 61.844 62.300 0.104 0.000 0.850 109 V CB 2.200 34.097 31.823 0.123 0.000 0.992 109 V HN 0.875 nan 8.190 nan 0.000 0.426 110 T N 4.180 118.768 114.554 0.057 0.000 2.771 110 T HA 0.499 4.848 4.350 -0.001 0.000 0.281 110 T C -0.210 174.544 174.700 0.090 0.000 0.982 110 T CA -0.462 61.679 62.100 0.068 0.000 0.978 110 T CB 1.615 70.481 68.868 -0.003 0.000 0.930 110 T HN 0.303 nan 8.240 nan 0.000 0.447 111 V N 3.202 123.184 119.914 0.114 0.000 2.259 111 V HA 0.590 4.709 4.120 -0.001 0.000 0.267 111 V C 0.183 176.352 176.094 0.125 0.000 1.051 111 V CA -0.368 61.992 62.300 0.101 0.000 0.830 111 V CB 0.321 32.196 31.823 0.086 0.000 1.080 111 V HN 0.946 nan 8.190 nan 0.000 0.467 112 S N 2.702 118.498 115.700 0.160 0.000 2.564 112 S HA 0.726 5.196 4.470 -0.001 0.000 0.274 112 S C 0.843 175.514 174.600 0.119 0.000 1.124 112 S CA 0.258 58.561 58.200 0.172 0.000 0.869 112 S CB 2.203 65.609 63.200 0.344 0.000 1.105 112 S HN 0.717 nan 8.310 nan 0.000 0.472 113 A N 2.417 125.265 122.820 0.045 0.000 2.067 113 A HA 0.572 4.891 4.320 -0.001 0.000 0.217 113 A C 1.206 178.769 177.584 -0.036 0.000 1.156 113 A CA 0.850 52.891 52.037 0.007 0.000 0.683 113 A CB -0.926 18.065 19.000 -0.014 0.000 0.808 113 A HN 1.345 nan 8.150 nan 0.000 0.455 114 A N 0.542 123.292 122.820 -0.116 0.000 2.561 114 A HA 0.303 4.622 4.320 -0.001 0.000 0.234 114 A C 0.556 178.007 177.584 -0.222 0.000 1.055 114 A CA 0.154 51.995 52.037 -0.327 0.000 0.756 114 A CB -0.094 18.415 19.000 -0.819 0.000 0.986 114 A HN 0.533 nan 8.150 nan 0.000 0.505 115 K N 1.494 121.783 120.400 -0.185 0.000 2.202 115 K HA 0.241 4.561 4.320 -0.001 0.000 0.264 115 K C -0.142 176.508 176.600 0.083 0.000 1.010 115 K CA -0.194 56.076 56.287 -0.028 0.000 0.940 115 K CB 0.410 32.894 32.500 -0.026 0.000 0.983 115 K HN 0.651 nan 8.250 nan 0.000 0.475 116 T N 2.643 117.314 114.554 0.195 0.000 2.870 116 T HA 0.120 4.469 4.350 -0.001 0.000 0.300 116 T C -0.775 174.066 174.700 0.236 0.000 0.989 116 T CA 0.170 62.454 62.100 0.306 0.000 1.139 116 T CB 0.601 69.596 68.868 0.212 0.000 0.920 116 T HN 0.576 nan 8.240 nan 0.000 0.537 117 T N 6.319 121.063 114.554 0.317 0.000 3.011 117 T HA 0.423 4.772 4.350 -0.001 0.000 0.303 117 T C -2.561 172.284 174.700 0.241 0.000 0.997 117 T CA -1.153 61.076 62.100 0.216 0.000 1.007 117 T CB 1.963 70.918 68.868 0.146 0.000 1.017 117 T HN 0.330 nan 8.240 nan 0.000 0.443 118 P HA 0.316 nan 4.420 nan 0.000 0.274 118 P C -2.774 174.553 177.300 0.046 0.000 1.260 118 P CA -1.312 61.880 63.100 0.152 0.000 0.793 118 P CB -0.143 31.628 31.700 0.117 0.000 1.048 119 P HA 0.221 nan 4.420 nan 0.000 0.287 119 P C -0.844 176.406 177.300 -0.083 0.000 1.279 119 P CA -0.537 62.547 63.100 -0.027 0.000 0.867 119 P CB 1.025 32.650 31.700 -0.125 0.000 1.127 120 S N 0.348 115.964 115.700 -0.141 0.000 2.433 120 S HA 0.387 4.856 4.470 -0.001 0.000 0.310 120 S C -0.095 174.169 174.600 -0.560 0.000 1.097 120 S CA -0.571 57.423 58.200 -0.344 0.000 1.103 120 S CB 0.644 63.636 63.200 -0.348 0.000 0.992 120 S HN 0.185 nan 8.310 nan 0.000 0.469 121 V N 4.813 124.416 119.914 -0.518 0.000 2.370 121 V HA 0.446 4.565 4.120 -0.001 0.000 0.283 121 V C -1.290 174.565 176.094 -0.398 0.000 1.023 121 V CA -0.637 61.427 62.300 -0.395 0.000 0.857 121 V CB 0.306 32.010 31.823 -0.199 0.000 0.985 121 V HN 0.765 nan 8.190 nan 0.000 0.443 122 Y N 5.093 125.407 120.300 0.022 0.000 2.409 122 Y HA 0.581 5.130 4.550 -0.001 0.000 0.343 122 Y C -2.414 173.512 175.900 0.042 0.000 0.973 122 Y CA -3.362 54.757 58.100 0.032 0.000 1.064 122 Y CB 1.604 40.084 38.460 0.034 0.000 1.207 122 Y HN 0.449 nan 8.280 nan 0.000 0.452 123 P HA 0.282 nan 4.420 nan 0.000 0.275 123 P C -0.809 176.578 177.300 0.145 0.000 1.228 123 P CA -0.174 63.022 63.100 0.161 0.000 0.786 123 P CB 0.786 32.575 31.700 0.149 0.000 0.927 124 L N 1.812 123.107 121.223 0.119 0.000 2.433 124 L HA 0.542 4.881 4.340 -0.001 0.000 0.256 124 L C 0.249 177.123 176.870 0.007 0.000 1.063 124 L CA -0.705 54.178 54.840 0.073 0.000 0.922 124 L CB 0.985 43.093 42.059 0.082 0.000 1.238 124 L HN 0.376 nan 8.230 nan 0.000 0.466 125 A N 4.223 127.056 122.820 0.021 0.000 2.271 125 A HA 0.846 5.165 4.320 -0.001 0.000 0.288 125 A C -2.185 175.402 177.584 0.006 0.000 1.094 125 A CA -1.025 51.004 52.037 -0.013 0.000 0.828 125 A CB 0.147 19.239 19.000 0.155 0.000 1.091 125 A HN 0.408 nan 8.150 nan 0.000 0.493 126 P HA 0.304 nan 4.420 nan 0.000 0.276 126 P C 0.365 177.712 177.300 0.079 0.000 1.244 126 P CA 0.006 63.127 63.100 0.036 0.000 0.801 126 P CB 0.521 32.245 31.700 0.039 0.000 1.006 127 G N 0.621 109.453 108.800 0.053 0.000 2.391 127 G HA2 0.007 3.966 3.960 -0.001 0.000 0.234 127 G HA3 0.007 3.966 3.960 -0.001 0.000 0.234 127 G C 0.161 175.100 174.900 0.065 0.000 1.284 127 G CA -0.443 44.687 45.100 0.051 0.000 0.873 127 G HN 0.656 nan 8.290 nan 0.000 0.549 128 C N 1.494 120.828 119.300 0.056 0.000 2.592 128 C HA 0.424 4.883 4.460 -0.001 0.000 0.408 128 C C 1.521 176.537 174.990 0.043 0.000 1.436 128 C CA 0.506 59.556 59.018 0.053 0.000 1.595 128 C CB -0.956 26.807 27.740 0.039 0.000 2.487 128 C HN 1.531 nan 8.230 nan 0.000 0.610 129 G N 4.673 113.500 108.800 0.046 0.000 2.261 129 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.220 129 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.220 129 G C -0.099 174.822 174.900 0.034 0.000 0.572 129 G CA 0.750 45.871 45.100 0.035 0.000 1.011 129 G HN 1.192 nan 8.290 nan 0.000 0.328 130 D N -1.736 118.688 120.400 0.039 0.000 4.009 130 D HA 0.030 4.670 4.640 -0.001 0.000 0.329 130 D C 0.460 176.782 176.300 0.037 0.000 0.558 130 D CA 0.548 54.568 54.000 0.033 0.000 0.776 130 D CB -1.014 39.803 40.800 0.028 0.000 1.651 130 D HN 1.159 nan 8.370 nan 0.000 0.171 131 T N -1.525 113.060 114.554 0.052 0.000 2.963 131 T HA 0.646 4.995 4.350 -0.001 0.000 0.328 131 T C -0.241 174.499 174.700 0.067 0.000 1.048 131 T CA -0.398 61.737 62.100 0.058 0.000 1.033 131 T CB 1.376 70.289 68.868 0.075 0.000 1.010 131 T HN -0.033 nan 8.240 nan 0.000 0.469 132 T N 1.666 116.249 114.554 0.048 0.000 3.855 132 T HA 0.388 4.738 4.350 -0.001 0.000 0.313 132 T C 1.277 175.998 174.700 0.034 0.000 0.938 132 T CA -0.269 61.858 62.100 0.046 0.000 1.011 132 T CB 0.224 69.113 68.868 0.036 0.000 1.188 132 T HN 0.830 nan 8.240 nan 0.000 0.477 133 G N 2.203 111.021 108.800 0.031 0.000 2.597 133 G HA2 0.207 4.166 3.960 -0.001 0.000 0.194 133 G HA3 0.207 4.166 3.960 -0.001 0.000 0.194 133 G C 1.435 176.349 174.900 0.023 0.000 1.625 133 G CA 0.516 45.630 45.100 0.023 0.000 1.050 133 G HN 0.457 nan 8.290 nan 0.000 0.531 134 S N -1.592 114.119 115.700 0.019 0.000 2.470 134 S HA 0.217 4.686 4.470 -0.001 0.000 0.222 134 S C 0.916 175.528 174.600 0.020 0.000 1.024 134 S CA 0.772 58.982 58.200 0.018 0.000 0.931 134 S CB -0.107 63.100 63.200 0.012 0.000 0.791 134 S HN 1.035 nan 8.310 nan 0.000 0.513 135 S N 0.586 116.296 115.700 0.018 0.000 2.538 135 S HA 0.777 5.246 4.470 -0.001 0.000 0.288 135 S C -0.815 173.793 174.600 0.013 0.000 1.108 135 S CA -0.780 57.428 58.200 0.013 0.000 0.971 135 S CB 1.846 65.046 63.200 0.000 0.000 1.041 135 S HN 0.120 nan 8.310 nan 0.000 0.483 136 V N 1.854 121.777 119.914 0.014 0.000 2.713 136 V HA 0.696 4.815 4.120 -0.001 0.000 0.307 136 V C -0.084 175.960 176.094 -0.083 0.000 1.052 136 V CA -0.508 61.792 62.300 -0.000 0.000 0.967 136 V CB 2.051 33.919 31.823 0.075 0.000 1.019 136 V HN 1.060 nan 8.190 nan 0.000 0.459 137 T N 4.987 119.469 114.554 -0.121 0.000 2.864 137 T HA 0.524 4.874 4.350 -0.001 0.000 0.299 137 T C -0.675 173.876 174.700 -0.249 0.000 1.011 137 T CA -0.392 61.608 62.100 -0.168 0.000 0.975 137 T CB 0.803 69.616 68.868 -0.091 0.000 0.962 137 T HN 0.169 nan 8.240 nan 0.000 0.448 138 L N 2.102 123.102 121.223 -0.371 0.000 2.440 138 L HA 0.965 5.304 4.340 -0.001 0.000 0.262 138 L C 0.979 177.714 176.870 -0.224 0.000 1.072 138 L CA -0.261 54.343 54.840 -0.392 0.000 0.798 138 L CB 0.834 42.556 42.059 -0.562 0.000 1.307 138 L HN 0.833 nan 8.230 nan 0.000 0.475 139 G N -1.315 107.479 108.800 -0.010 0.000 2.649 139 G HA2 0.528 4.487 3.960 -0.001 0.000 0.290 139 G HA3 0.528 4.487 3.960 -0.001 0.000 0.290 139 G C -2.184 172.981 174.900 0.442 0.000 1.426 139 G CA -0.307 44.937 45.100 0.241 0.000 0.794 139 G HN 0.657 nan 8.290 nan 0.000 0.483 140 c N -0.107 118.742 118.600 0.415 0.000 2.782 140 c HA 0.762 5.331 4.570 -0.001 0.000 0.328 140 c C -1.409 172.773 174.090 0.154 0.000 1.145 140 c CA -0.643 55.811 56.329 0.209 0.000 1.358 140 c CB 0.702 43.185 42.510 -0.045 0.000 1.841 140 c HN 0.946 nan 8.230 nan 0.000 0.477 141 L N 6.379 127.677 121.223 0.126 0.000 2.349 141 L HA 0.828 5.167 4.340 -0.001 0.000 0.278 141 L C -1.007 175.901 176.870 0.062 0.000 0.996 141 L CA -0.051 54.868 54.840 0.132 0.000 0.825 141 L CB 1.735 43.911 42.059 0.195 0.000 1.243 141 L HN 0.489 nan 8.230 nan 0.000 0.412 142 V N 5.269 125.222 119.914 0.065 0.000 2.384 142 V HA 0.678 4.797 4.120 -0.001 0.000 0.287 142 V C -0.358 175.826 176.094 0.151 0.000 1.020 142 V CA -0.530 61.794 62.300 0.039 0.000 0.850 142 V CB 1.210 33.049 31.823 0.026 0.000 0.987 142 V HN 0.872 nan 8.190 nan 0.000 0.436 143 K N 2.383 122.835 120.400 0.087 0.000 2.536 143 K HA 0.852 5.171 4.320 -0.001 0.000 0.269 143 K C 0.429 177.069 176.600 0.066 0.000 0.965 143 K CA -0.277 56.072 56.287 0.102 0.000 0.860 143 K CB 1.999 34.563 32.500 0.106 0.000 1.423 143 K HN 0.955 nan 8.250 nan 0.000 0.438 144 G N 0.005 108.808 108.800 0.004 0.000 2.176 144 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.253 144 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.253 144 G C -0.314 174.604 174.900 0.031 0.000 0.979 144 G CA 0.712 45.813 45.100 0.002 0.000 0.641 144 G HN 0.868 nan 8.290 nan 0.000 0.530 145 Y N -1.130 119.174 120.300 0.006 0.000 2.326 145 Y HA 0.826 5.375 4.550 -0.001 0.000 0.324 145 Y C -0.233 175.799 175.900 0.219 0.000 1.291 145 Y CA -1.908 56.163 58.100 -0.048 0.000 1.348 145 Y CB 1.030 39.244 38.460 -0.409 0.000 1.294 145 Y HN 0.628 nan 8.280 nan 0.000 0.525 146 F N 2.467 122.601 119.950 0.306 0.000 2.714 146 F HA 0.445 4.971 4.527 -0.001 0.000 0.313 146 F C -3.076 173.015 175.800 0.485 0.000 1.104 146 F CA -1.985 56.250 58.000 0.392 0.000 1.005 146 F CB 1.620 40.707 39.000 0.145 0.000 1.268 146 F HN 0.495 nan 8.300 nan 0.000 0.449 147 P HA 0.161 nan 4.420 nan 0.000 0.282 147 P C -0.660 176.656 177.300 0.027 0.000 1.287 147 P CA -0.127 62.578 63.100 -0.659 0.000 0.792 147 P CB 0.868 32.235 31.700 -0.556 0.000 1.163 148 E N -0.231 119.897 120.200 -0.120 0.000 2.438 148 E HA 0.116 4.465 4.350 -0.001 0.000 0.261 148 E C -0.162 176.416 176.600 -0.037 0.000 1.103 148 E CA 0.801 57.102 56.400 -0.165 0.000 0.959 148 E CB -0.091 29.371 29.700 -0.396 0.000 0.958 148 E HN 0.543 nan 8.360 nan 0.000 0.447 149 S N -0.055 115.617 115.700 -0.047 0.000 3.634 149 S HA -0.067 4.402 4.470 -0.001 0.000 0.830 149 S C -0.998 173.565 174.600 -0.060 0.000 0.425 149 S CA 0.234 58.396 58.200 -0.062 0.000 1.429 149 S CB -1.478 61.678 63.200 -0.072 0.000 0.843 149 S HN 0.490 nan 8.310 nan 0.000 1.111 150 V N 1.880 121.707 119.914 -0.145 0.000 2.876 150 V HA 0.971 5.090 4.120 -0.001 0.000 0.312 150 V C 0.155 176.154 176.094 -0.158 0.000 1.085 150 V CA -0.543 61.629 62.300 -0.214 0.000 0.945 150 V CB 2.082 33.569 31.823 -0.560 0.000 1.017 150 V HN 0.648 nan 8.190 nan 0.000 0.428 151 T N 3.281 117.751 114.554 -0.140 0.000 2.772 151 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 151 T C -0.671 173.943 174.700 -0.143 0.000 0.994 151 T CA -0.289 61.741 62.100 -0.117 0.000 0.951 151 T CB 1.299 70.113 68.868 -0.090 0.000 0.933 151 T HN 1.071 nan 8.240 nan 0.000 0.447 152 V N 5.128 124.953 119.914 -0.149 0.000 2.487 152 V HA 0.878 4.997 4.120 -0.001 0.000 0.298 152 V C -0.411 175.550 176.094 -0.222 0.000 1.028 152 V CA -0.249 61.918 62.300 -0.222 0.000 0.860 152 V CB 1.625 33.302 31.823 -0.244 0.000 0.991 152 V HN 1.050 nan 8.190 nan 0.000 0.427 153 T N 2.453 116.843 114.554 -0.274 0.000 2.909 153 T HA 0.608 4.958 4.350 -0.001 0.000 0.299 153 T C -1.262 173.277 174.700 -0.268 0.000 1.073 153 T CA -0.576 61.417 62.100 -0.179 0.000 0.999 153 T CB 1.486 70.312 68.868 -0.070 0.000 1.098 153 T HN 0.657 nan 8.240 nan 0.000 0.477 154 W N 1.994 123.283 121.300 -0.019 0.000 2.316 154 W HA 0.520 5.179 4.660 -0.001 0.000 0.308 154 W C 0.322 176.837 176.519 -0.006 0.000 1.106 154 W CA -0.214 57.123 57.345 -0.013 0.000 1.262 154 W CB 0.475 29.923 29.460 -0.020 0.000 1.233 154 W HN 0.809 nan 8.180 nan 0.000 0.447 155 N N 2.276 121.092 118.700 0.193 0.000 2.727 155 N HA -0.237 4.502 4.740 -0.001 0.000 0.251 155 N C 0.406 175.961 175.510 0.075 0.000 1.040 155 N CA 1.568 54.694 53.050 0.127 0.000 0.712 155 N CB -1.629 36.944 38.487 0.143 0.000 0.912 155 N HN 0.660 nan 8.380 nan 0.000 0.545 156 S N -2.958 112.763 115.700 0.036 0.000 3.477 156 S HA -0.138 4.332 4.470 -0.001 0.000 0.371 156 S C 1.535 176.150 174.600 0.025 0.000 0.965 156 S CA 1.658 59.866 58.200 0.014 0.000 1.239 156 S CB -1.688 61.518 63.200 0.010 0.000 0.918 156 S HN 2.009 nan 8.310 nan 0.000 0.498 157 G N 0.071 108.894 108.800 0.038 0.000 2.363 157 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.238 157 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.238 157 G C 1.181 176.112 174.900 0.050 0.000 1.062 157 G CA 1.260 46.384 45.100 0.039 0.000 0.629 157 G HN 1.816 nan 8.290 nan 0.000 0.514 158 S N -0.019 115.714 115.700 0.055 0.000 2.369 158 S HA -0.019 4.451 4.470 -0.001 0.000 0.225 158 S C 1.347 175.979 174.600 0.054 0.000 1.043 158 S CA 1.592 59.823 58.200 0.051 0.000 1.074 158 S CB -0.268 62.966 63.200 0.057 0.000 0.962 158 S HN 0.650 nan 8.310 nan 0.000 0.433 159 L N 1.783 123.057 121.223 0.085 0.000 2.315 159 L HA 0.224 4.563 4.340 -0.001 0.000 0.283 159 L C 1.046 177.956 176.870 0.068 0.000 1.089 159 L CA 0.055 54.934 54.840 0.066 0.000 0.833 159 L CB 1.371 43.480 42.059 0.084 0.000 1.170 159 L HN 0.503 nan 8.230 nan 0.000 0.442 160 S N -0.271 115.438 115.700 0.015 0.000 2.818 160 S HA 0.052 4.521 4.470 -0.001 0.000 0.251 160 S C 0.740 175.310 174.600 -0.050 0.000 1.083 160 S CA -0.232 57.968 58.200 0.001 0.000 0.871 160 S CB 0.441 63.641 63.200 -0.000 0.000 0.831 160 S HN 0.459 nan 8.310 nan 0.000 0.470 161 S N 1.404 117.069 115.700 -0.059 0.000 2.545 161 S HA 0.508 4.977 4.470 -0.001 0.000 0.275 161 S C 0.204 174.730 174.600 -0.123 0.000 1.299 161 S CA 0.413 58.563 58.200 -0.083 0.000 1.048 161 S CB -0.072 63.094 63.200 -0.056 0.000 0.938 161 S HN 0.909 nan 8.310 nan 0.000 0.496 162 S N 0.230 115.835 115.700 -0.158 0.000 3.695 162 S HA -0.133 4.336 4.470 -0.001 0.000 0.310 162 S C -0.354 174.092 174.600 -0.258 0.000 1.166 162 S CA 0.700 58.795 58.200 -0.175 0.000 0.882 162 S CB -2.598 60.534 63.200 -0.113 0.000 0.949 162 S HN 1.640 nan 8.310 nan 0.000 0.540 163 V N -0.428 119.270 119.914 -0.360 0.000 2.864 163 V HA 0.872 4.991 4.120 -0.001 0.000 0.314 163 V C -0.636 175.156 176.094 -0.503 0.000 1.073 163 V CA -0.722 61.387 62.300 -0.319 0.000 0.956 163 V CB 2.109 33.836 31.823 -0.160 0.000 1.023 163 V HN 0.413 nan 8.190 nan 0.000 0.435 164 H N 3.424 122.460 119.070 -0.057 0.000 2.934 164 H HA 0.738 5.294 4.556 -0.001 0.000 0.340 164 H C -0.287 174.907 175.328 -0.223 0.000 1.008 164 H CA 0.151 56.069 56.048 -0.216 0.000 1.317 164 H CB 1.902 31.468 29.762 -0.326 0.000 1.670 164 H HN 1.130 nan 8.280 nan 0.000 0.516 165 A N 3.633 126.361 122.820 -0.153 0.000 2.324 165 A HA 0.691 5.010 4.320 -0.001 0.000 0.330 165 A C -1.035 176.398 177.584 -0.251 0.000 1.165 165 A CA -0.466 51.554 52.037 -0.029 0.000 0.813 165 A CB 0.580 19.597 19.000 0.029 0.000 1.197 165 A HN 0.411 nan 8.150 nan 0.000 0.484 166 F N 1.007 121.023 119.950 0.109 0.000 2.492 166 F HA 0.525 5.051 4.527 -0.001 0.000 0.327 166 F C -2.063 173.779 175.800 0.070 0.000 1.079 166 F CA -2.287 55.765 58.000 0.086 0.000 0.967 166 F CB 1.169 40.218 39.000 0.081 0.000 1.169 166 F HN 0.307 nan 8.300 nan 0.000 0.472 167 P HA 0.169 nan 4.420 nan 0.000 0.267 167 P C -0.694 176.698 177.300 0.153 0.000 1.205 167 P CA -0.116 63.066 63.100 0.137 0.000 0.765 167 P CB 0.393 32.161 31.700 0.113 0.000 0.828 168 A N 4.205 127.090 122.820 0.109 0.000 2.507 168 A HA 0.284 4.603 4.320 -0.001 0.000 0.235 168 A C -0.277 177.416 177.584 0.182 0.000 1.070 168 A CA 0.304 52.417 52.037 0.127 0.000 0.768 168 A CB -0.161 18.839 19.000 -0.000 0.000 1.011 168 A HN 0.498 nan 8.150 nan 0.000 0.502 169 L N 1.964 123.338 121.223 0.251 0.000 2.386 169 L HA 0.358 4.697 4.340 -0.001 0.000 0.271 169 L C -0.619 176.395 176.870 0.240 0.000 0.993 169 L CA -0.460 54.516 54.840 0.226 0.000 0.819 169 L CB 1.643 43.771 42.059 0.115 0.000 1.294 169 L HN 0.669 nan 8.230 nan 0.000 0.414 170 L N 4.804 126.090 121.223 0.104 0.000 2.264 170 L HA 0.366 4.706 4.340 -0.001 0.000 0.287 170 L C -0.355 176.432 176.870 -0.139 0.000 1.039 170 L CA 0.052 54.745 54.840 -0.246 0.000 0.829 170 L CB 1.180 43.051 42.059 -0.312 0.000 1.211 170 L HN 0.768 nan 8.230 nan 0.000 0.427 171 Q N 4.210 123.920 119.800 -0.150 0.000 2.381 171 Q HA 0.265 4.604 4.340 -0.001 0.000 0.263 171 Q C -0.053 175.876 176.000 -0.119 0.000 1.030 171 Q CA -0.127 55.618 55.803 -0.096 0.000 0.772 171 Q CB 0.961 29.664 28.738 -0.059 0.000 1.232 171 Q HN 0.834 nan 8.270 nan 0.000 0.476 172 S N 2.081 117.716 115.700 -0.109 0.000 3.625 172 S HA -0.202 4.268 4.470 -0.001 0.000 0.426 172 S C 0.736 175.240 174.600 -0.161 0.000 0.884 172 S CA 0.798 58.930 58.200 -0.113 0.000 1.322 172 S CB -2.400 60.748 63.200 -0.087 0.000 0.905 172 S HN 1.697 nan 8.310 nan 0.000 0.586 173 G N -0.400 108.281 108.800 -0.197 0.000 2.296 173 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.282 173 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.282 173 G C -0.141 174.561 174.900 -0.330 0.000 1.014 173 G CA 0.682 45.607 45.100 -0.293 0.000 0.812 173 G HN 1.539 nan 8.290 nan 0.000 0.508 174 L N -1.491 119.564 121.223 -0.279 0.000 2.472 174 L HA 0.696 5.035 4.340 -0.001 0.000 0.260 174 L C -0.766 175.897 176.870 -0.344 0.000 0.963 174 L CA -1.715 52.986 54.840 -0.231 0.000 0.829 174 L CB 1.637 43.606 42.059 -0.149 0.000 1.348 174 L HN 0.083 nan 8.230 nan 0.000 0.408 175 Y N 0.973 121.094 120.300 -0.298 0.000 2.361 175 Y HA 0.696 5.246 4.550 -0.001 0.000 0.332 175 Y C 0.367 175.927 175.900 -0.566 0.000 1.101 175 Y CA -0.443 57.331 58.100 -0.542 0.000 1.137 175 Y CB 2.063 39.905 38.460 -1.031 0.000 1.207 175 Y HN 0.444 nan 8.280 nan 0.000 0.463 176 T N 5.537 120.064 114.554 -0.045 0.000 2.861 176 T HA 0.608 4.957 4.350 -0.001 0.000 0.287 176 T C -0.947 173.837 174.700 0.140 0.000 1.003 176 T CA -0.731 61.393 62.100 0.040 0.000 0.977 176 T CB 1.113 70.009 68.868 0.046 0.000 0.996 176 T HN 0.519 nan 8.240 nan 0.000 0.448 177 M N 2.861 122.587 119.600 0.210 0.000 2.520 177 M HA 0.663 5.142 4.480 -0.001 0.000 0.283 177 M C -1.619 174.796 176.300 0.192 0.000 1.237 177 M CA -0.514 54.920 55.300 0.224 0.000 0.885 177 M CB 2.123 34.895 32.600 0.288 0.000 1.727 177 M HN 0.770 nan 8.290 nan 0.000 0.468 178 S N 1.456 117.291 115.700 0.225 0.000 2.607 178 S HA 0.882 5.351 4.470 -0.001 0.000 0.273 178 S C -1.115 173.737 174.600 0.421 0.000 1.148 178 S CA -0.709 57.635 58.200 0.239 0.000 0.833 178 S CB 1.983 65.262 63.200 0.131 0.000 1.130 178 S HN 0.897 nan 8.310 nan 0.000 0.470 179 S N 0.386 116.343 115.700 0.428 0.000 2.533 179 S HA 0.783 5.253 4.470 -0.001 0.000 0.271 179 S C -1.118 173.857 174.600 0.624 0.000 1.143 179 S CA -0.231 58.310 58.200 0.567 0.000 0.891 179 S CB 1.319 64.810 63.200 0.485 0.000 1.105 179 S HN 1.640 nan 8.310 nan 0.000 0.468 180 S N 1.979 117.976 115.700 0.495 0.000 2.600 180 S HA 0.880 5.349 4.470 -0.001 0.000 0.300 180 S C -1.026 173.477 174.600 -0.161 0.000 1.087 180 S CA -0.778 57.537 58.200 0.191 0.000 0.965 180 S CB 1.582 64.912 63.200 0.216 0.000 1.089 180 S HN 1.348 nan 8.310 nan 0.000 0.496 181 V N 1.515 121.120 119.914 -0.515 0.000 2.668 181 V HA 0.667 4.786 4.120 -0.001 0.000 0.304 181 V C -1.134 174.713 176.094 -0.412 0.000 1.071 181 V CA -0.086 61.810 62.300 -0.673 0.000 0.894 181 V CB 2.021 32.997 31.823 -1.411 0.000 1.008 181 V HN 1.130 nan 8.190 nan 0.000 0.425 182 T N 6.610 121.014 114.554 -0.249 0.000 2.771 182 T HA 0.719 5.068 4.350 -0.001 0.000 0.281 182 T C -0.382 174.238 174.700 -0.133 0.000 0.982 182 T CA -0.253 61.753 62.100 -0.157 0.000 0.978 182 T CB 1.310 70.136 68.868 -0.070 0.000 0.930 182 T HN 1.131 nan 8.240 nan 0.000 0.447 183 V N 1.189 121.041 119.914 -0.104 0.000 3.141 183 V HA 0.848 4.967 4.120 -0.001 0.000 0.312 183 V C -2.853 173.236 176.094 -0.008 0.000 1.157 183 V CA -3.138 59.130 62.300 -0.053 0.000 1.041 183 V CB 1.940 33.738 31.823 -0.042 0.000 1.071 183 V HN 0.561 nan 8.190 nan 0.000 0.441 184 P HA 0.162 nan 4.420 nan 0.000 0.271 184 P C 0.956 178.290 177.300 0.057 0.000 1.218 184 P CA 0.521 63.637 63.100 0.026 0.000 0.780 184 P CB 1.432 33.145 31.700 0.021 0.000 0.901 185 S N 1.587 117.322 115.700 0.059 0.000 2.407 185 S HA -0.198 4.271 4.470 -0.001 0.000 0.235 185 S C 1.717 176.367 174.600 0.084 0.000 1.036 185 S CA 1.831 60.082 58.200 0.085 0.000 1.013 185 S CB -1.512 61.726 63.200 0.062 0.000 0.820 185 S HN 0.536 nan 8.310 nan 0.000 0.476 186 S N 1.746 117.480 115.700 0.057 0.000 2.387 186 S HA -0.073 4.396 4.470 -0.001 0.000 0.226 186 S C 2.054 176.685 174.600 0.052 0.000 1.026 186 S CA 1.362 59.586 58.200 0.040 0.000 0.972 186 S CB -1.082 62.134 63.200 0.026 0.000 0.814 186 S HN 0.704 nan 8.310 nan 0.000 0.477 187 T N 0.500 115.100 114.554 0.078 0.000 2.607 187 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 187 T C 0.395 175.188 174.700 0.155 0.000 1.049 187 T CA 1.174 63.334 62.100 0.100 0.000 1.162 187 T CB -0.252 68.677 68.868 0.102 0.000 0.863 187 T HN 0.576 nan 8.240 nan 0.000 0.424 188 W N 3.397 124.695 121.300 -0.004 0.000 2.449 188 W HA 0.406 5.065 4.660 -0.001 0.000 0.331 188 W C -2.075 174.447 176.519 0.005 0.000 1.119 188 W CA -2.381 54.965 57.345 0.002 0.000 1.240 188 W CB 1.128 30.587 29.460 -0.003 0.000 1.251 188 W HN -0.072 nan 8.180 nan 0.000 0.576 189 P HA 0.031 nan 4.420 nan 0.000 0.257 189 P C 0.796 177.816 177.300 -0.468 0.000 1.281 189 P CA 0.523 62.803 63.100 -1.366 0.000 0.826 189 P CB 0.641 31.349 31.700 -1.653 0.000 1.237 190 S N 0.505 116.066 115.700 -0.232 0.000 2.426 190 S HA -0.159 4.311 4.470 -0.001 0.000 0.220 190 S C 1.075 175.655 174.600 -0.034 0.000 1.040 190 S CA 0.976 59.113 58.200 -0.105 0.000 1.094 190 S CB -0.847 62.321 63.200 -0.054 0.000 1.072 190 S HN 0.366 nan 8.310 nan 0.000 0.415 191 Q N 1.487 121.304 119.800 0.027 0.000 2.330 191 Q HA 0.138 4.477 4.340 -0.001 0.000 0.279 191 Q C -0.417 175.664 176.000 0.135 0.000 1.024 191 Q CA 0.176 56.023 55.803 0.074 0.000 0.900 191 Q CB 0.355 29.145 28.738 0.087 0.000 1.221 191 Q HN 0.226 nan 8.270 nan 0.000 0.396 192 T N 2.135 116.762 114.554 0.122 0.000 2.870 192 T HA 0.204 4.554 4.350 -0.001 0.000 0.300 192 T C -0.455 174.366 174.700 0.203 0.000 0.989 192 T CA -0.228 61.972 62.100 0.167 0.000 1.139 192 T CB 0.430 69.368 68.868 0.117 0.000 0.920 192 T HN 0.236 nan 8.240 nan 0.000 0.537 193 V N 4.902 124.979 119.914 0.273 0.000 2.349 193 V HA 0.361 4.480 4.120 -0.001 0.000 0.284 193 V C 0.249 176.500 176.094 0.262 0.000 1.014 193 V CA -0.636 61.807 62.300 0.239 0.000 0.826 193 V CB 1.787 33.711 31.823 0.167 0.000 1.009 193 V HN 0.952 nan 8.190 nan 0.000 0.431 194 T N 3.512 118.211 114.554 0.241 0.000 2.918 194 T HA 0.355 4.705 4.350 -0.001 0.000 0.286 194 T C -0.484 174.307 174.700 0.153 0.000 1.026 194 T CA -0.326 61.884 62.100 0.183 0.000 1.031 194 T CB 1.589 70.518 68.868 0.101 0.000 1.046 194 T HN 0.742 nan 8.240 nan 0.000 0.479 195 c N 3.215 121.794 118.600 -0.036 0.000 2.264 195 c HA 0.674 5.243 4.570 -0.001 0.000 0.324 195 c C 0.168 174.074 174.090 -0.306 0.000 1.267 195 c CA -0.521 55.550 56.329 -0.430 0.000 1.618 195 c CB -1.137 41.011 42.510 -0.602 0.000 2.278 195 c HN 0.833 nan 8.230 nan 0.000 0.499 196 S N 4.450 119.958 115.700 -0.320 0.000 2.457 196 S HA 0.644 5.113 4.470 -0.001 0.000 0.289 196 S C -0.478 173.981 174.600 -0.234 0.000 1.163 196 S CA -0.488 57.588 58.200 -0.206 0.000 1.078 196 S CB 1.259 64.376 63.200 -0.139 0.000 0.987 196 S HN 0.732 nan 8.310 nan 0.000 0.482 197 V N 2.288 122.094 119.914 -0.180 0.000 2.577 197 V HA 0.816 4.935 4.120 -0.001 0.000 0.303 197 V C -0.313 175.704 176.094 -0.127 0.000 1.042 197 V CA -0.668 61.526 62.300 -0.176 0.000 0.872 197 V CB 1.617 33.325 31.823 -0.191 0.000 0.998 197 V HN 0.968 nan 8.190 nan 0.000 0.423 198 A N 2.890 125.638 122.820 -0.121 0.000 2.374 198 A HA 0.784 5.103 4.320 -0.001 0.000 0.305 198 A C -1.296 176.254 177.584 -0.057 0.000 1.053 198 A CA -0.493 51.496 52.037 -0.079 0.000 0.726 198 A CB 1.123 20.079 19.000 -0.074 0.000 1.229 198 A HN 0.998 nan 8.150 nan 0.000 0.431 199 H N 3.873 122.850 119.070 -0.154 0.000 2.786 199 H HA 0.471 5.026 4.556 -0.001 0.000 0.284 199 H C -2.442 172.830 175.328 -0.093 0.000 1.104 199 H CA -2.024 53.926 56.048 -0.165 0.000 1.339 199 H CB 1.592 31.250 29.762 -0.173 0.000 1.427 199 H HN 0.320 nan 8.280 nan 0.000 0.497 200 P HA -0.154 nan 4.420 nan 0.000 0.214 200 P C 1.196 178.320 177.300 -0.293 0.000 1.163 200 P CA 2.017 64.977 63.100 -0.233 0.000 0.883 200 P CB 0.139 31.734 31.700 -0.176 0.000 0.788 201 A N -0.451 122.081 122.820 -0.479 0.000 2.245 201 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 201 A C 1.728 179.192 177.584 -0.199 0.000 1.171 201 A CA 2.045 53.884 52.037 -0.329 0.000 0.688 201 A CB -1.196 17.607 19.000 -0.328 0.000 0.781 201 A HN 0.370 nan 8.150 nan 0.000 0.479 202 S N -3.126 112.452 115.700 -0.203 0.000 2.993 202 S HA 0.290 4.759 4.470 -0.001 0.000 0.257 202 S C 0.266 174.863 174.600 -0.005 0.000 0.997 202 S CA 0.609 58.806 58.200 -0.005 0.000 1.191 202 S CB -0.594 62.711 63.200 0.175 0.000 1.143 202 S HN 0.584 nan 8.310 nan 0.000 0.655 203 S N 2.373 118.039 115.700 -0.057 0.000 3.231 203 S HA -0.108 4.361 4.470 -0.001 0.000 0.334 203 S C 0.145 174.741 174.600 -0.007 0.000 0.910 203 S CA 1.130 59.308 58.200 -0.036 0.000 1.342 203 S CB -1.842 61.341 63.200 -0.028 0.000 0.950 203 S HN 1.094 nan 8.310 nan 0.000 0.526 204 T N -0.646 113.910 114.554 0.004 0.000 2.881 204 T HA 0.650 4.999 4.350 -0.001 0.000 0.290 204 T C -0.475 174.220 174.700 -0.007 0.000 1.000 204 T CA -0.777 61.331 62.100 0.013 0.000 0.978 204 T CB 2.211 71.104 68.868 0.042 0.000 0.997 204 T HN 0.082 nan 8.240 nan 0.000 0.443 205 T N 2.614 117.156 114.554 -0.019 0.000 2.864 205 T HA 0.568 4.918 4.350 -0.001 0.000 0.299 205 T C -0.468 174.209 174.700 -0.038 0.000 1.011 205 T CA -0.471 61.608 62.100 -0.035 0.000 0.975 205 T CB 0.975 69.823 68.868 -0.032 0.000 0.962 205 T HN 0.618 nan 8.240 nan 0.000 0.448 206 V N 3.506 123.386 119.914 -0.057 0.000 2.581 206 V HA 0.571 4.690 4.120 -0.001 0.000 0.303 206 V C -0.629 175.424 176.094 -0.068 0.000 1.041 206 V CA -0.857 61.408 62.300 -0.059 0.000 0.907 206 V CB 2.090 33.867 31.823 -0.076 0.000 0.994 206 V HN 0.742 nan 8.190 nan 0.000 0.442 207 D N 3.404 123.776 120.400 -0.046 0.000 2.549 207 D HA 0.502 5.141 4.640 -0.001 0.000 0.251 207 D C -0.631 175.658 176.300 -0.019 0.000 1.153 207 D CA -0.511 53.465 54.000 -0.040 0.000 0.861 207 D CB 1.558 42.346 40.800 -0.020 0.000 1.207 207 D HN 0.270 nan 8.370 nan 0.000 0.543 208 K N 2.097 122.483 120.400 -0.024 0.000 2.450 208 K HA 0.287 4.606 4.320 -0.001 0.000 0.257 208 K C -0.028 176.608 176.600 0.060 0.000 0.953 208 K CA -0.694 55.604 56.287 0.019 0.000 0.844 208 K CB 2.037 34.544 32.500 0.012 0.000 1.103 208 K HN 0.368 nan 8.250 nan 0.000 0.429 209 K N 2.709 123.166 120.400 0.094 0.000 2.172 209 K HA 0.309 4.628 4.320 -0.001 0.000 0.276 209 K C -0.185 176.528 176.600 0.188 0.000 1.013 209 K CA -0.785 55.590 56.287 0.147 0.000 0.913 209 K CB 0.759 33.343 32.500 0.140 0.000 1.055 209 K HN 0.182 nan 8.250 nan 0.000 0.461 210 L N 3.437 124.804 121.223 0.240 0.000 2.407 210 L HA 0.221 4.560 4.340 -0.001 0.000 0.282 210 L C 0.209 177.361 176.870 0.469 0.000 1.110 210 L CA 0.553 55.547 54.840 0.257 0.000 0.863 210 L CB -0.219 41.893 42.059 0.089 0.000 1.207 210 L HN 0.848 nan 8.230 nan 0.000 0.454 211 E N 4.637 125.060 120.200 0.372 0.000 2.212 211 E HA 0.431 4.780 4.350 -0.001 0.000 0.270 211 E C -2.173 174.656 176.600 0.383 0.000 0.956 211 E CA -1.821 54.787 56.400 0.347 0.000 0.825 211 E CB 1.553 31.360 29.700 0.179 0.000 1.167 211 E HN 0.375 nan 8.360 nan 0.000 0.400 212 P HA 0.029 nan 4.420 nan 0.000 0.271 212 P C -0.698 176.678 177.300 0.127 0.000 1.220 212 P CA 0.094 63.297 63.100 0.171 0.000 0.768 212 P CB 0.547 32.175 31.700 -0.121 0.000 0.848 213 K N 0.000 120.487 120.400 0.145 0.000 2.780 213 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 213 K CA 0.000 56.342 56.287 0.092 0.000 0.838 213 K CB 0.000 32.552 32.500 0.087 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543