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 1poc_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIYPGTLWcG HGNKSSGPNE LGRFKHTDAc cRTHDMcPDV MSAGESKHGL DATA SEQUENCE TNTASHTRLS cDcDDKFYDc LKNSADTISS YFVGKMYFNL IDTKcYKLEH DATA SEQUENCE PVTGcGERTE GRcLHYTVDK SKPKVYQWFD LRKY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.268 176.117 0.252 0.000 1.063 1 I CA 0.000 61.445 61.300 0.242 0.000 1.566 1 I CB 0.000 38.152 38.000 0.254 0.000 1.214 2 I N 7.124 127.798 120.570 0.174 0.000 2.465 2 I HA 0.322 4.493 4.170 0.001 0.000 0.291 2 I C -1.100 175.143 176.117 0.209 0.000 1.014 2 I CA -0.857 60.548 61.300 0.174 0.000 1.093 2 I CB 1.677 39.736 38.000 0.098 0.000 1.267 2 I HN 0.505 nan 8.210 nan 0.000 0.431 3 Y N 9.322 129.706 120.300 0.140 0.000 2.605 3 Y HA 0.247 4.798 4.550 0.001 0.000 0.336 3 Y C -2.121 173.863 175.900 0.139 0.000 1.111 3 Y CA -2.461 55.734 58.100 0.158 0.000 1.422 3 Y CB 0.204 38.797 38.460 0.221 0.000 1.193 3 Y HN 0.326 nan 8.280 nan 0.000 0.526 4 P HA 0.145 nan 4.420 nan 0.000 0.264 4 P C 0.612 177.700 177.300 -0.353 0.000 1.193 4 P CA 1.505 64.436 63.100 -0.282 0.000 0.763 4 P CB 0.698 32.255 31.700 -0.239 0.000 0.810 5 G N 1.266 109.949 108.800 -0.196 0.000 2.184 5 G HA2 -0.146 3.815 3.960 0.001 0.000 0.206 5 G HA3 -0.146 3.815 3.960 0.001 0.000 0.206 5 G C 0.120 175.018 174.900 -0.004 0.000 0.995 5 G CA 0.226 45.160 45.100 -0.277 0.000 0.651 5 G HN 0.909 nan 8.290 nan 0.000 0.511 6 T N -2.037 112.591 114.554 0.123 0.000 2.906 6 T HA 0.763 5.114 4.350 0.001 0.000 0.295 6 T C 0.858 175.640 174.700 0.136 0.000 1.075 6 T CA -0.469 61.771 62.100 0.233 0.000 1.005 6 T CB 2.066 71.178 68.868 0.406 0.000 1.136 6 T HN 0.289 nan 8.240 nan 0.000 0.498 7 L N -0.817 120.498 121.223 0.154 0.000 2.672 7 L HA 0.374 4.714 4.340 0.001 0.000 0.236 7 L C 0.957 177.692 176.870 -0.224 0.000 1.092 7 L CA -0.068 54.724 54.840 -0.080 0.000 0.887 7 L CB 0.150 42.093 42.059 -0.194 0.000 1.168 7 L HN 0.718 nan 8.230 nan 0.000 0.502 8 W N -1.857 119.496 121.300 0.088 0.000 2.868 8 W HA 0.208 4.868 4.660 0.001 0.000 0.320 8 W C 0.644 177.210 176.519 0.078 0.000 1.076 8 W CA -0.456 56.931 57.345 0.070 0.000 1.576 8 W CB 0.041 29.536 29.460 0.058 0.000 1.030 8 W HN -0.112 nan 8.180 nan 0.000 0.558 9 c N 2.634 121.428 118.600 0.324 0.000 2.383 9 c HA 0.742 5.313 4.570 0.001 0.000 0.350 9 c C 1.073 175.286 174.090 0.205 0.000 1.173 9 c CA 0.616 57.099 56.329 0.258 0.000 1.645 9 c CB -1.418 41.281 42.510 0.315 0.000 2.221 9 c HN 0.532 nan 8.230 nan 0.000 0.528 10 G N 2.553 111.421 108.800 0.114 0.000 2.346 10 G HA2 0.091 4.052 3.960 0.001 0.000 0.294 10 G HA3 0.091 4.052 3.960 0.001 0.000 0.294 10 G C -1.334 173.567 174.900 0.001 0.000 1.294 10 G CA -1.042 44.088 45.100 0.050 0.000 0.962 10 G HN 0.670 nan 8.290 nan 0.000 0.508 11 H N 0.996 120.106 119.070 0.067 0.000 3.184 11 H HA 0.404 4.960 4.556 0.001 0.000 0.274 11 H C 1.402 176.754 175.328 0.040 0.000 0.962 11 H CA 2.332 58.415 56.048 0.058 0.000 1.441 11 H CB 0.344 30.138 29.762 0.053 0.000 1.518 11 H HN 2.019 nan 8.280 nan 0.000 0.539 12 G N 3.555 112.432 108.800 0.128 0.000 2.550 12 G HA2 -0.336 3.624 3.960 0.001 0.000 0.277 12 G HA3 -0.336 3.624 3.960 0.001 0.000 0.277 12 G C -0.261 174.661 174.900 0.036 0.000 1.190 12 G CA 0.249 45.395 45.100 0.076 0.000 0.971 12 G HN 1.126 nan 8.290 nan 0.000 0.559 13 N N -1.354 117.298 118.700 -0.080 0.000 2.710 13 N HA 0.594 5.335 4.740 0.001 0.000 0.257 13 N C -0.430 174.900 175.510 -0.300 0.000 1.327 13 N CA -0.044 52.831 53.050 -0.291 0.000 0.861 13 N CB 1.432 39.483 38.487 -0.727 0.000 1.532 13 N HN 1.019 nan 8.380 nan 0.000 0.499 14 K N -0.348 119.841 120.400 -0.352 0.000 2.792 14 K HA 0.319 4.639 4.320 0.001 0.000 0.207 14 K C -0.551 175.875 176.600 -0.290 0.000 1.103 14 K CA -0.583 55.558 56.287 -0.243 0.000 1.048 14 K CB 0.612 33.029 32.500 -0.139 0.000 0.777 14 K HN 0.364 nan 8.250 nan 0.000 0.468 15 S N 0.766 116.175 115.700 -0.484 0.000 2.592 15 S HA 0.076 4.546 4.470 0.001 0.000 0.271 15 S C 1.062 175.533 174.600 -0.215 0.000 1.326 15 S CA -0.122 57.837 58.200 -0.402 0.000 1.024 15 S CB 1.164 63.942 63.200 -0.703 0.000 0.921 15 S HN 0.493 nan 8.310 nan 0.000 0.527 16 S N 2.705 118.342 115.700 -0.105 0.000 2.524 16 S HA 0.393 4.864 4.470 0.001 0.000 0.216 16 S C 0.722 175.313 174.600 -0.015 0.000 0.987 16 S CA 0.134 58.301 58.200 -0.056 0.000 0.909 16 S CB -0.097 63.082 63.200 -0.035 0.000 0.781 16 S HN 0.996 nan 8.310 nan 0.000 0.521 17 G N 0.912 109.723 108.800 0.018 0.000 2.690 17 G HA2 0.564 4.525 3.960 0.001 0.000 0.291 17 G HA3 0.564 4.525 3.960 0.001 0.000 0.291 17 G C -2.744 172.261 174.900 0.175 0.000 1.403 17 G CA -1.465 43.679 45.100 0.074 0.000 0.864 17 G HN -0.072 nan 8.290 nan 0.000 0.480 18 P HA -0.025 nan 4.420 nan 0.000 0.222 18 P C 0.756 178.235 177.300 0.299 0.000 1.147 18 P CA 0.841 64.121 63.100 0.300 0.000 0.790 18 P CB 0.374 32.174 31.700 0.166 0.000 0.780 19 N N -0.853 117.974 118.700 0.211 0.000 2.187 19 N HA 0.052 4.792 4.740 0.001 0.000 0.212 19 N C 0.323 175.941 175.510 0.181 0.000 1.152 19 N CA 0.098 53.236 53.050 0.148 0.000 0.872 19 N CB 0.422 38.959 38.487 0.083 0.000 1.025 19 N HN 0.264 nan 8.380 nan 0.000 0.514 20 E N 0.992 121.351 120.200 0.266 0.000 2.313 20 E HA 0.285 4.636 4.350 0.001 0.000 0.276 20 E C -0.450 176.366 176.600 0.361 0.000 1.031 20 E CA 0.025 56.561 56.400 0.226 0.000 0.857 20 E CB 1.199 30.986 29.700 0.146 0.000 1.040 20 E HN 0.105 nan 8.360 nan 0.000 0.408 21 L N 1.424 122.779 121.223 0.219 0.000 2.354 21 L HA 0.523 4.864 4.340 0.001 0.000 0.264 21 L C 0.627 177.573 176.870 0.127 0.000 1.008 21 L CA -0.915 54.058 54.840 0.222 0.000 0.819 21 L CB 2.017 44.148 42.059 0.121 0.000 1.339 21 L HN 0.568 nan 8.230 nan 0.000 0.420 22 G N -0.149 108.730 108.800 0.131 0.000 2.537 22 G HA2 0.258 4.219 3.960 0.001 0.000 0.297 22 G HA3 0.258 4.219 3.960 0.001 0.000 0.297 22 G C 0.598 175.474 174.900 -0.039 0.000 1.310 22 G CA -0.374 44.746 45.100 0.034 0.000 1.027 22 G HN 0.770 nan 8.290 nan 0.000 0.505 23 R N -1.125 119.272 120.500 -0.172 0.000 2.112 23 R HA -0.129 4.211 4.340 0.001 0.000 0.242 23 R C 0.527 176.678 176.300 -0.249 0.000 1.137 23 R CA 1.347 57.258 56.100 -0.315 0.000 0.944 23 R CB -0.414 29.522 30.300 -0.607 0.000 0.857 23 R HN 0.291 nan 8.270 nan 0.000 0.435 24 F N 2.445 122.417 119.950 0.036 0.000 2.652 24 F HA 0.151 4.679 4.527 0.001 0.000 0.352 24 F C 1.039 176.856 175.800 0.028 0.000 1.259 24 F CA -0.471 57.564 58.000 0.058 0.000 1.249 24 F CB 0.500 39.583 39.000 0.139 0.000 1.628 24 F HN 0.153 nan 8.300 nan 0.000 0.654 25 K N -0.724 119.698 120.400 0.037 0.000 2.209 25 K HA -0.156 4.165 4.320 0.001 0.000 0.204 25 K C 1.241 177.784 176.600 -0.094 0.000 1.048 25 K CA 1.483 57.722 56.287 -0.081 0.000 0.940 25 K CB -0.232 32.150 32.500 -0.197 0.000 0.729 25 K HN 0.389 nan 8.250 nan 0.000 0.451 26 H N 0.607 119.767 119.070 0.149 0.000 2.384 26 H HA 0.047 4.603 4.556 0.001 0.000 0.300 26 H C 1.822 177.217 175.328 0.111 0.000 1.057 26 H CA 1.574 57.685 56.048 0.106 0.000 1.370 26 H CB -0.190 29.623 29.762 0.086 0.000 1.417 26 H HN 0.239 nan 8.280 nan 0.000 0.527 27 T N 0.947 115.653 114.554 0.253 0.000 2.777 27 T HA -0.130 4.221 4.350 0.001 0.000 0.266 27 T C 1.712 176.547 174.700 0.224 0.000 1.040 27 T CA 1.561 63.780 62.100 0.198 0.000 1.141 27 T CB -0.247 68.740 68.868 0.198 0.000 0.868 27 T HN 0.253 nan 8.240 nan 0.000 0.444 28 D N 1.034 121.587 120.400 0.256 0.000 2.144 28 D HA 0.007 4.647 4.640 0.001 0.000 0.199 28 D C 2.216 178.606 176.300 0.150 0.000 0.984 28 D CA 1.065 55.226 54.000 0.269 0.000 0.834 28 D CB -0.302 40.675 40.800 0.296 0.000 0.955 28 D HN 0.346 nan 8.370 nan 0.000 0.465 29 A N -0.333 122.548 122.820 0.101 0.000 1.902 29 A HA -0.190 4.130 4.320 0.001 0.000 0.217 29 A C 2.625 180.226 177.584 0.028 0.000 1.181 29 A CA 1.470 53.517 52.037 0.015 0.000 0.623 29 A CB -1.013 18.023 19.000 0.059 0.000 0.818 29 A HN 0.441 nan 8.150 nan 0.000 0.443 30 c N -1.552 117.125 118.600 0.127 0.000 2.425 30 c HA -0.133 4.438 4.570 0.001 0.000 0.277 30 c C 2.915 177.193 174.090 0.313 0.000 1.280 30 c CA 0.914 57.373 56.329 0.217 0.000 1.744 30 c CB -1.545 41.075 42.510 0.182 0.000 1.989 30 c HN 0.745 nan 8.230 nan 0.000 0.491 31 c N -0.448 118.311 118.600 0.264 0.000 2.475 31 c HA -0.036 4.535 4.570 0.001 0.000 0.279 31 c C 2.812 176.889 174.090 -0.023 0.000 1.322 31 c CA 0.552 56.963 56.329 0.138 0.000 1.734 31 c CB -1.332 41.329 42.510 0.252 0.000 2.005 31 c HN 0.623 nan 8.230 nan 0.000 0.495 32 R N 0.984 121.351 120.500 -0.222 0.000 2.080 32 R HA -0.161 4.180 4.340 0.001 0.000 0.236 32 R C 2.030 178.048 176.300 -0.469 0.000 1.137 32 R CA 2.177 57.795 56.100 -0.803 0.000 0.943 32 R CB -0.580 29.018 30.300 -1.169 0.000 0.846 32 R HN 0.453 nan 8.270 nan 0.000 0.431 33 T N -0.125 114.282 114.554 -0.245 0.000 2.788 33 T HA -0.174 4.176 4.350 0.001 0.000 0.268 33 T C 1.570 176.234 174.700 -0.061 0.000 1.044 33 T CA 1.389 63.416 62.100 -0.122 0.000 1.139 33 T CB -0.409 68.443 68.868 -0.027 0.000 0.867 33 T HN 0.461 nan 8.240 nan 0.000 0.454 34 H N 0.750 119.694 119.070 -0.209 0.000 2.319 34 H HA -0.126 4.431 4.556 0.001 0.000 0.299 34 H C 1.766 176.950 175.328 -0.239 0.000 1.092 34 H CA 1.508 57.352 56.048 -0.340 0.000 1.302 34 H CB 0.060 29.279 29.762 -0.904 0.000 1.373 34 H HN 0.221 nan 8.280 nan 0.000 0.497 35 D N 0.184 120.477 120.400 -0.178 0.000 2.218 35 D HA -0.100 4.541 4.640 0.001 0.000 0.204 35 D C 1.594 177.858 176.300 -0.059 0.000 0.976 35 D CA 0.888 54.831 54.000 -0.094 0.000 0.853 35 D CB -0.043 40.845 40.800 0.146 0.000 0.939 35 D HN 0.405 nan 8.370 nan 0.000 0.481 36 M N 0.022 119.569 119.600 -0.089 0.000 2.505 36 M HA 0.077 4.557 4.480 0.001 0.000 0.230 36 M C 0.241 176.516 176.300 -0.042 0.000 1.153 36 M CA -0.339 54.927 55.300 -0.056 0.000 0.997 36 M CB 0.460 33.003 32.600 -0.096 0.000 1.606 36 M HN -0.021 nan 8.290 nan 0.000 0.481 37 c N 3.049 121.612 118.600 -0.062 0.000 2.538 37 c HA 0.037 4.608 4.570 0.001 0.000 0.408 37 c C -0.509 173.578 174.090 -0.005 0.000 1.421 37 c CA -1.124 55.181 56.329 -0.040 0.000 1.642 37 c CB 0.265 42.722 42.510 -0.087 0.000 2.553 37 c HN 0.420 nan 8.230 nan 0.000 0.604 38 P HA 0.018 nan 4.420 nan 0.000 0.220 38 P C -0.121 177.216 177.300 0.061 0.000 1.148 38 P CA 1.409 64.530 63.100 0.034 0.000 0.803 38 P CB 0.011 31.734 31.700 0.037 0.000 0.782 39 D N 0.042 120.486 120.400 0.074 0.000 2.473 39 D HA 0.344 4.984 4.640 0.001 0.000 0.253 39 D C -1.024 175.384 176.300 0.180 0.000 1.233 39 D CA -0.604 53.489 54.000 0.156 0.000 0.908 39 D CB 1.313 42.236 40.800 0.205 0.000 1.170 39 D HN -0.158 nan 8.370 nan 0.000 0.558 40 V N 0.541 120.584 119.914 0.214 0.000 3.114 40 V HA 0.765 4.886 4.120 0.001 0.000 0.308 40 V C -0.660 175.577 176.094 0.238 0.000 1.168 40 V CA -1.179 61.266 62.300 0.242 0.000 1.015 40 V CB 1.898 33.781 31.823 0.099 0.000 1.050 40 V HN 0.471 nan 8.190 nan 0.000 0.433 41 M N 0.798 120.556 119.600 0.264 0.000 2.151 41 M HA 0.681 5.162 4.480 0.001 0.000 0.290 41 M C -0.386 175.992 176.300 0.130 0.000 0.965 41 M CA -0.384 54.994 55.300 0.131 0.000 0.930 41 M CB 1.709 34.333 32.600 0.040 0.000 1.560 41 M HN 0.536 nan 8.290 nan 0.000 0.438 42 S N 2.141 117.886 115.700 0.076 0.000 2.580 42 S HA 0.433 4.904 4.470 0.001 0.000 0.266 42 S C 0.606 175.238 174.600 0.054 0.000 1.354 42 S CA -0.292 57.948 58.200 0.067 0.000 1.008 42 S CB 0.702 63.929 63.200 0.044 0.000 0.898 42 S HN 0.859 nan 8.310 nan 0.000 0.555 43 A N 0.907 123.757 122.820 0.050 0.000 2.561 43 A HA 0.449 4.770 4.320 0.001 0.000 0.251 43 A C 1.550 179.137 177.584 0.006 0.000 1.062 43 A CA 0.292 52.341 52.037 0.020 0.000 0.761 43 A CB -1.399 17.620 19.000 0.033 0.000 0.986 43 A HN 1.845 nan 8.150 nan 0.000 0.510 44 G N 1.411 110.206 108.800 -0.009 0.000 2.179 44 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 44 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 44 G C 0.251 175.146 174.900 -0.007 0.000 0.977 44 G CA 0.589 45.681 45.100 -0.013 0.000 0.641 44 G HN 1.108 nan 8.290 nan 0.000 0.533 45 E N 0.508 120.708 120.200 0.000 0.000 2.374 45 E HA 0.564 4.915 4.350 0.001 0.000 0.260 45 E C -0.295 176.289 176.600 -0.026 0.000 1.101 45 E CA -0.041 56.350 56.400 -0.016 0.000 0.907 45 E CB 0.526 30.217 29.700 -0.016 0.000 1.014 45 E HN 0.103 nan 8.360 nan 0.000 0.427 46 S N 2.273 117.935 115.700 -0.062 0.000 2.478 46 S HA 0.450 4.920 4.470 0.001 0.000 0.312 46 S C -0.991 173.501 174.600 -0.181 0.000 1.094 46 S CA -0.639 57.508 58.200 -0.089 0.000 1.081 46 S CB 1.065 64.224 63.200 -0.068 0.000 1.007 46 S HN 0.396 nan 8.310 nan 0.000 0.475 47 K N 1.159 121.396 120.400 -0.272 0.000 2.546 47 K HA 0.297 4.617 4.320 0.001 0.000 0.264 47 K C -0.899 175.371 176.600 -0.550 0.000 0.937 47 K CA -0.720 55.260 56.287 -0.512 0.000 0.833 47 K CB 0.867 32.961 32.500 -0.677 0.000 1.378 47 K HN 0.773 nan 8.250 nan 0.000 0.432 48 H N 0.337 119.166 119.070 -0.402 0.000 2.822 48 H HA -0.221 4.335 4.556 0.001 0.000 0.295 48 H C 0.730 175.909 175.328 -0.250 0.000 1.151 48 H CA 1.632 57.413 56.048 -0.445 0.000 1.151 48 H CB -1.330 27.828 29.762 -1.008 0.000 1.343 48 H HN 1.119 nan 8.280 nan 0.000 0.382 49 G N -0.977 107.753 108.800 -0.117 0.000 2.179 49 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 49 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 49 G C 0.262 175.127 174.900 -0.058 0.000 0.977 49 G CA 0.440 45.504 45.100 -0.060 0.000 0.641 49 G HN 0.464 nan 8.290 nan 0.000 0.533 50 L N -0.177 120.976 121.223 -0.116 0.000 2.332 50 L HA 0.887 5.228 4.340 0.001 0.000 0.269 50 L C 0.406 177.291 176.870 0.025 0.000 1.016 50 L CA -0.392 54.422 54.840 -0.044 0.000 0.809 50 L CB 2.257 44.142 42.059 -0.291 0.000 1.280 50 L HN 0.229 nan 8.230 nan 0.000 0.447 51 T N -0.556 114.120 114.554 0.203 0.000 2.991 51 T HA 0.264 4.614 4.350 0.001 0.000 0.303 51 T C -0.943 173.885 174.700 0.214 0.000 1.015 51 T CA -0.751 61.435 62.100 0.142 0.000 1.007 51 T CB 1.236 70.135 68.868 0.050 0.000 1.034 51 T HN 0.518 nan 8.240 nan 0.000 0.446 52 N N 3.081 121.883 118.700 0.170 0.000 2.401 52 N HA 0.184 4.925 4.740 0.001 0.000 0.255 52 N C 1.209 176.680 175.510 -0.065 0.000 1.110 52 N CA 0.131 53.209 53.050 0.046 0.000 0.949 52 N CB 1.224 39.781 38.487 0.117 0.000 1.110 52 N HN 0.787 nan 8.380 nan 0.000 0.490 53 T N 0.322 114.781 114.554 -0.157 0.000 3.122 53 T HA 0.410 4.761 4.350 0.001 0.000 0.250 53 T C 0.705 175.306 174.700 -0.166 0.000 1.067 53 T CA -0.363 61.655 62.100 -0.136 0.000 0.966 53 T CB -0.016 68.770 68.868 -0.137 0.000 1.002 53 T HN 0.418 nan 8.240 nan 0.000 0.542 54 A N 1.584 124.265 122.820 -0.232 0.000 2.287 54 A HA 0.614 4.934 4.320 0.001 0.000 0.273 54 A C 1.386 178.856 177.584 -0.189 0.000 1.091 54 A CA -0.146 51.714 52.037 -0.296 0.000 0.817 54 A CB 0.582 19.243 19.000 -0.566 0.000 1.069 54 A HN 0.497 nan 8.150 nan 0.000 0.492 55 S N -0.526 115.091 115.700 -0.139 0.000 2.631 55 S HA 0.189 4.660 4.470 0.001 0.000 0.217 55 S C 0.309 174.984 174.600 0.125 0.000 0.958 55 S CA 0.466 58.669 58.200 0.004 0.000 0.920 55 S CB -0.861 62.369 63.200 0.050 0.000 0.776 55 S HN 0.982 nan 8.310 nan 0.000 0.517 56 H N -1.728 117.389 119.070 0.078 0.000 2.894 56 H HA 0.691 5.248 4.556 0.001 0.000 0.368 56 H C -0.645 174.724 175.328 0.069 0.000 1.181 56 H CA -0.954 55.156 56.048 0.103 0.000 1.146 56 H CB 0.091 29.884 29.762 0.052 0.000 1.839 56 H HN -0.130 nan 8.280 nan 0.000 0.557 57 T N 1.850 116.546 114.554 0.237 0.000 2.930 57 T HA 0.239 4.589 4.350 0.001 0.000 0.306 57 T C 0.065 174.906 174.700 0.234 0.000 1.045 57 T CA -0.180 62.025 62.100 0.176 0.000 1.134 57 T CB 0.052 68.994 68.868 0.123 0.000 0.961 57 T HN 0.404 nan 8.240 nan 0.000 0.545 58 R N 2.033 122.678 120.500 0.241 0.000 2.561 58 R HA 0.611 4.951 4.340 0.001 0.000 0.297 58 R C -0.511 176.026 176.300 0.394 0.000 0.969 58 R CA -0.704 55.600 56.100 0.340 0.000 0.879 58 R CB 1.206 31.740 30.300 0.389 0.000 1.178 58 R HN 0.504 nan 8.270 nan 0.000 0.445 59 L N 0.096 121.460 121.223 0.235 0.000 2.271 59 L HA 0.604 4.945 4.340 0.001 0.000 0.265 59 L C 0.476 177.078 176.870 -0.447 0.000 1.013 59 L CA -1.207 53.622 54.840 -0.019 0.000 0.820 59 L CB 1.331 43.341 42.059 -0.081 0.000 1.352 59 L HN 0.625 nan 8.230 nan 0.000 0.443 60 S N -1.125 114.142 115.700 -0.721 0.000 2.566 60 S HA 0.010 4.480 4.470 0.001 0.000 0.280 60 S C 1.019 175.486 174.600 -0.222 0.000 1.343 60 S CA -0.543 57.218 58.200 -0.732 0.000 1.036 60 S CB 0.892 63.875 63.200 -0.361 0.000 0.866 60 S HN 0.671 nan 8.310 nan 0.000 0.526 61 c N 2.064 120.591 118.600 -0.122 0.000 2.422 61 c HA -0.035 4.536 4.570 0.001 0.000 0.279 61 c C 2.424 176.548 174.090 0.056 0.000 1.305 61 c CA 1.210 57.558 56.329 0.032 0.000 1.757 61 c CB -1.692 40.823 42.510 0.008 0.000 1.962 61 c HN 1.119 nan 8.230 nan 0.000 0.499 62 D N -0.169 120.237 120.400 0.009 0.000 2.123 62 D HA -0.141 4.500 4.640 0.001 0.000 0.196 62 D C 2.001 178.356 176.300 0.091 0.000 0.992 62 D CA 1.544 55.563 54.000 0.033 0.000 0.833 62 D CB -0.249 40.557 40.800 0.009 0.000 0.954 62 D HN 0.460 nan 8.370 nan 0.000 0.455 63 c N 0.155 118.812 118.600 0.096 0.000 2.457 63 c HA -0.029 4.542 4.570 0.001 0.000 0.278 63 c C 2.185 176.477 174.090 0.336 0.000 1.309 63 c CA 0.501 56.931 56.329 0.169 0.000 1.735 63 c CB -0.789 41.773 42.510 0.088 0.000 1.992 63 c HN 0.390 nan 8.230 nan 0.000 0.493 64 D N 0.683 121.296 120.400 0.355 0.000 2.183 64 D HA -0.083 4.558 4.640 0.001 0.000 0.203 64 D C 1.769 178.403 176.300 0.557 0.000 0.969 64 D CA 1.156 55.486 54.000 0.550 0.000 0.842 64 D CB -0.414 40.706 40.800 0.533 0.000 0.957 64 D HN 0.462 nan 8.370 nan 0.000 0.484 65 D N 0.215 120.814 120.400 0.332 0.000 2.162 65 D HA -0.041 4.599 4.640 0.001 0.000 0.203 65 D C 1.899 178.335 176.300 0.227 0.000 0.967 65 D CA 0.616 54.745 54.000 0.215 0.000 0.840 65 D CB 0.128 40.980 40.800 0.086 0.000 0.972 65 D HN 0.194 nan 8.370 nan 0.000 0.482 66 K N -0.123 120.411 120.400 0.223 0.000 2.097 66 K HA -0.115 4.205 4.320 0.001 0.000 0.205 66 K C 1.993 178.745 176.600 0.254 0.000 1.050 66 K CA 0.469 56.872 56.287 0.193 0.000 0.938 66 K CB -0.155 32.442 32.500 0.161 0.000 0.718 66 K HN 0.062 nan 8.250 nan 0.000 0.442 67 F N 0.866 120.891 119.950 0.125 0.000 2.134 67 F HA -0.224 4.304 4.527 0.001 0.000 0.299 67 F C 2.129 178.017 175.800 0.146 0.000 1.097 67 F CA 1.022 59.033 58.000 0.019 0.000 1.264 67 F CB -0.672 38.127 39.000 -0.334 0.000 1.001 67 F HN 0.017 nan 8.300 nan 0.000 0.479 68 Y N 1.249 121.594 120.300 0.075 0.000 2.097 68 Y HA -0.262 4.289 4.550 0.001 0.000 0.282 68 Y C 2.370 178.184 175.900 -0.144 0.000 1.152 68 Y CA 2.334 60.292 58.100 -0.236 0.000 1.136 68 Y CB -0.661 37.561 38.460 -0.397 0.000 0.975 68 Y HN 0.035 nan 8.280 nan 0.000 0.498 69 D N -0.867 119.635 120.400 0.169 0.000 2.144 69 D HA -0.225 4.415 4.640 0.001 0.000 0.200 69 D C 2.415 178.716 176.300 0.002 0.000 0.978 69 D CA 1.389 55.440 54.000 0.084 0.000 0.833 69 D CB -0.886 39.969 40.800 0.092 0.000 0.961 69 D HN 0.455 nan 8.370 nan 0.000 0.470 70 c N 0.583 119.190 118.600 0.012 0.000 2.413 70 c HA -0.106 4.465 4.570 0.001 0.000 0.277 70 c C 2.881 176.939 174.090 -0.053 0.000 1.228 70 c CA 0.435 56.767 56.329 0.005 0.000 1.731 70 c CB -1.200 41.350 42.510 0.067 0.000 2.042 70 c HN 0.296 nan 8.230 nan 0.000 0.468 71 L N 0.465 121.594 121.223 -0.157 0.000 2.046 71 L HA -0.136 4.205 4.340 0.001 0.000 0.208 71 L C 2.736 179.588 176.870 -0.029 0.000 1.077 71 L CA 1.482 56.224 54.840 -0.164 0.000 0.747 71 L CB -0.676 41.166 42.059 -0.362 0.000 0.896 71 L HN 0.318 nan 8.230 nan 0.000 0.432 72 K N -0.030 120.324 120.400 -0.077 0.000 2.283 72 K HA -0.109 4.212 4.320 0.001 0.000 0.202 72 K C 1.177 177.731 176.600 -0.076 0.000 1.048 72 K CA 1.013 57.221 56.287 -0.132 0.000 0.948 72 K CB -0.261 32.069 32.500 -0.284 0.000 0.742 72 K HN 0.327 nan 8.250 nan 0.000 0.458 73 N N -0.040 118.627 118.700 -0.054 0.000 2.236 73 N HA -0.027 4.713 4.740 0.001 0.000 0.196 73 N C -0.260 175.221 175.510 -0.049 0.000 1.114 73 N CA -0.081 52.941 53.050 -0.046 0.000 0.859 73 N CB 0.677 39.144 38.487 -0.034 0.000 0.982 73 N HN -0.077 nan 8.380 nan 0.000 0.493 74 S N -0.106 115.577 115.700 -0.030 0.000 2.531 74 S HA 0.364 4.835 4.470 0.001 0.000 0.279 74 S C 1.367 175.944 174.600 -0.039 0.000 1.305 74 S CA -0.329 57.863 58.200 -0.013 0.000 1.058 74 S CB 0.985 64.209 63.200 0.040 0.000 0.899 74 S HN 0.327 nan 8.310 nan 0.000 0.493 75 A N 3.929 126.671 122.820 -0.131 0.000 2.015 75 A HA 0.039 4.359 4.320 0.001 0.000 0.219 75 A C 0.809 178.420 177.584 0.046 0.000 1.163 75 A CA 0.900 52.861 52.037 -0.128 0.000 0.646 75 A CB -0.276 18.486 19.000 -0.397 0.000 0.806 75 A HN 0.824 nan 8.150 nan 0.000 0.448 76 D N 0.420 120.906 120.400 0.143 0.000 2.619 76 D HA 0.117 4.758 4.640 0.001 0.000 0.224 76 D C 1.369 177.684 176.300 0.024 0.000 1.133 76 D CA 0.739 54.812 54.000 0.122 0.000 1.017 76 D CB 0.386 41.292 40.800 0.176 0.000 1.077 76 D HN 0.406 nan 8.370 nan 0.000 0.503 77 T N -0.696 113.865 114.554 0.012 0.000 2.788 77 T HA -0.130 4.221 4.350 0.001 0.000 0.268 77 T C 1.928 176.637 174.700 0.015 0.000 1.044 77 T CA 0.796 62.901 62.100 0.008 0.000 1.139 77 T CB -0.078 68.778 68.868 -0.020 0.000 0.867 77 T HN 0.280 nan 8.240 nan 0.000 0.454 78 I N 1.949 122.501 120.570 -0.030 0.000 2.202 78 I HA -0.129 4.042 4.170 0.001 0.000 0.242 78 I C 3.003 179.122 176.117 0.004 0.000 1.091 78 I CA 1.635 62.928 61.300 -0.011 0.000 1.368 78 I CB -0.422 37.548 38.000 -0.050 0.000 1.058 78 I HN 0.461 nan 8.210 nan 0.000 0.410 79 S N -0.715 114.891 115.700 -0.156 0.000 2.428 79 S HA -0.065 4.406 4.470 0.001 0.000 0.230 79 S C 2.024 176.566 174.600 -0.097 0.000 1.014 79 S CA 1.019 59.114 58.200 -0.175 0.000 0.957 79 S CB -0.199 62.729 63.200 -0.453 0.000 0.784 79 S HN 0.259 nan 8.310 nan 0.000 0.499 80 S N 0.522 116.190 115.700 -0.053 0.000 2.387 80 S HA 0.059 4.530 4.470 0.001 0.000 0.226 80 S C 1.453 175.977 174.600 -0.126 0.000 1.026 80 S CA 0.799 58.950 58.200 -0.082 0.000 0.972 80 S CB -0.550 62.639 63.200 -0.017 0.000 0.814 80 S HN 0.655 nan 8.310 nan 0.000 0.477 81 Y N 1.128 121.368 120.300 -0.100 0.000 2.181 81 Y HA -0.129 4.421 4.550 0.001 0.000 0.288 81 Y C 1.925 177.749 175.900 -0.128 0.000 1.146 81 Y CA 1.238 59.314 58.100 -0.041 0.000 1.164 81 Y CB -0.499 37.986 38.460 0.041 0.000 0.982 81 Y HN 0.305 nan 8.280 nan 0.000 0.515 82 F N -0.620 119.220 119.950 -0.184 0.000 2.113 82 F HA -0.139 4.388 4.527 0.001 0.000 0.297 82 F C 2.105 177.673 175.800 -0.387 0.000 1.103 82 F CA 1.687 59.519 58.000 -0.280 0.000 1.248 82 F CB -0.714 38.131 39.000 -0.257 0.000 0.999 82 F HN -0.154 nan 8.300 nan 0.000 0.475 83 V N 0.351 120.028 119.914 -0.394 0.000 2.427 83 V HA -0.174 3.947 4.120 0.001 0.000 0.248 83 V C 2.669 178.467 176.094 -0.493 0.000 1.051 83 V CA 1.804 63.847 62.300 -0.428 0.000 1.048 83 V CB -1.472 30.194 31.823 -0.261 0.000 0.666 83 V HN 0.550 nan 8.190 nan 0.000 0.456 84 G N -0.259 108.099 108.800 -0.736 0.000 2.404 84 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 84 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 84 G C 1.658 176.137 174.900 -0.702 0.000 1.174 84 G CA 0.452 44.826 45.100 -1.210 0.000 0.780 84 G HN 0.373 nan 8.290 nan 0.000 0.537 85 K N -0.161 119.847 120.400 -0.653 0.000 2.057 85 K HA 0.056 4.376 4.320 0.001 0.000 0.206 85 K C 2.600 179.020 176.600 -0.301 0.000 1.050 85 K CA 0.696 56.762 56.287 -0.369 0.000 0.935 85 K CB -0.344 31.868 32.500 -0.480 0.000 0.715 85 K HN 0.244 nan 8.250 nan 0.000 0.439 86 M N -0.301 119.022 119.600 -0.462 0.000 2.067 86 M HA -0.189 4.292 4.480 0.001 0.000 0.260 86 M C 2.317 178.478 176.300 -0.232 0.000 1.069 86 M CA 1.573 56.629 55.300 -0.406 0.000 1.117 86 M CB -0.901 31.346 32.600 -0.589 0.000 1.334 86 M HN 0.077 nan 8.290 nan 0.000 0.407 87 Y N 0.042 120.142 120.300 -0.332 0.000 2.163 87 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 87 Y C 1.960 177.647 175.900 -0.354 0.000 1.136 87 Y CA 1.815 59.702 58.100 -0.354 0.000 1.147 87 Y CB -0.349 37.857 38.460 -0.423 0.000 0.987 87 Y HN 0.042 nan 8.280 nan 0.000 0.509 88 F N -0.624 119.344 119.950 0.031 0.000 2.569 88 F HA 0.019 4.547 4.527 0.001 0.000 0.295 88 F C 1.606 177.415 175.800 0.015 0.000 1.115 88 F CA 0.619 58.663 58.000 0.074 0.000 1.450 88 F CB -0.084 39.080 39.000 0.274 0.000 1.107 88 F HN 0.061 nan 8.300 nan 0.000 0.563 89 N N -1.032 117.732 118.700 0.107 0.000 2.503 89 N HA 0.200 4.940 4.740 0.001 0.000 0.210 89 N C 1.551 177.049 175.510 -0.021 0.000 1.077 89 N CA 0.572 53.655 53.050 0.055 0.000 0.855 89 N CB 0.154 38.665 38.487 0.039 0.000 1.323 89 N HN 0.178 nan 8.380 nan 0.000 0.452 90 L N 0.715 121.891 121.223 -0.078 0.000 2.470 90 L HA 0.326 4.667 4.340 0.001 0.000 0.219 90 L C 1.662 178.481 176.870 -0.085 0.000 1.071 90 L CA 0.315 55.105 54.840 -0.082 0.000 0.850 90 L CB -0.010 41.981 42.059 -0.113 0.000 1.040 90 L HN 0.061 nan 8.230 nan 0.000 0.475 91 I N -4.097 116.395 120.570 -0.131 0.000 3.578 91 I HA 0.102 4.273 4.170 0.001 0.000 0.295 91 I C -0.299 175.785 176.117 -0.056 0.000 1.280 91 I CA 0.013 61.248 61.300 -0.108 0.000 1.347 91 I CB -0.145 37.726 38.000 -0.216 0.000 1.051 91 I HN 0.013 nan 8.210 nan 0.000 0.460 92 D N 2.698 123.050 120.400 -0.079 0.000 2.737 92 D HA -0.167 4.474 4.640 0.001 0.000 0.238 92 D C 0.376 176.641 176.300 -0.057 0.000 1.157 92 D CA 1.174 55.143 54.000 -0.052 0.000 0.694 92 D CB -0.905 39.875 40.800 -0.033 0.000 1.021 92 D HN 0.535 nan 8.370 nan 0.000 0.420 93 T N -0.546 113.950 114.554 -0.097 0.000 2.897 93 T HA 0.545 4.895 4.350 0.001 0.000 0.278 93 T C 0.077 174.752 174.700 -0.041 0.000 0.981 93 T CA -0.382 61.678 62.100 -0.067 0.000 0.973 93 T CB 1.316 70.148 68.868 -0.059 0.000 1.092 93 T HN 0.005 nan 8.240 nan 0.000 0.543 94 K N 0.242 120.649 120.400 0.011 0.000 2.482 94 K HA 0.569 4.889 4.320 0.001 0.000 0.257 94 K C -0.934 175.903 176.600 0.394 0.000 0.969 94 K CA -0.722 55.669 56.287 0.173 0.000 0.842 94 K CB 1.599 34.167 32.500 0.114 0.000 1.359 94 K HN 0.862 nan 8.250 nan 0.000 0.441 95 c N -0.575 118.329 118.600 0.506 0.000 2.719 95 c HA 0.828 5.399 4.570 0.001 0.000 0.327 95 c C -0.693 173.725 174.090 0.546 0.000 1.238 95 c CA -1.019 55.592 56.329 0.469 0.000 1.727 95 c CB -0.058 42.618 42.510 0.278 0.000 2.256 95 c HN 0.832 nan 8.230 nan 0.000 0.489 96 Y N 0.023 120.471 120.300 0.246 0.000 2.468 96 Y HA 0.902 5.453 4.550 0.001 0.000 0.342 96 Y C -0.386 175.611 175.900 0.163 0.000 1.021 96 Y CA -0.925 57.196 58.100 0.034 0.000 1.079 96 Y CB 1.213 39.395 38.460 -0.463 0.000 1.226 96 Y HN 1.094 nan 8.280 nan 0.000 0.460 97 K N 2.647 123.261 120.400 0.356 0.000 2.597 97 K HA 0.400 4.721 4.320 0.001 0.000 0.282 97 K C -2.437 174.062 176.600 -0.168 0.000 0.975 97 K CA -0.871 55.463 56.287 0.079 0.000 0.867 97 K CB 2.150 34.604 32.500 -0.077 0.000 1.465 97 K HN 0.813 nan 8.250 nan 0.000 0.417 98 L N 2.408 123.284 121.223 -0.578 0.000 2.369 98 L HA 0.361 4.701 4.340 0.001 0.000 0.279 98 L C -0.597 176.062 176.870 -0.352 0.000 1.108 98 L CA 0.963 55.376 54.840 -0.713 0.000 0.852 98 L CB 0.238 41.818 42.059 -0.799 0.000 1.169 98 L HN 0.841 nan 8.230 nan 0.000 0.452 99 E N 2.887 122.945 120.200 -0.238 0.000 2.412 99 E HA 0.353 4.704 4.350 0.001 0.000 0.279 99 E C -1.181 175.347 176.600 -0.120 0.000 0.984 99 E CA -0.645 55.664 56.400 -0.151 0.000 0.788 99 E CB 0.970 30.683 29.700 0.021 0.000 1.277 99 E HN 0.523 nan 8.360 nan 0.000 0.455 100 H N 1.642 120.728 119.070 0.027 0.000 2.852 100 H HA 0.168 4.725 4.556 0.001 0.000 0.362 100 H C -1.848 173.507 175.328 0.045 0.000 1.122 100 H CA -0.978 55.088 56.048 0.029 0.000 1.419 100 H CB 0.080 29.866 29.762 0.040 0.000 1.401 100 H HN 0.259 nan 8.280 nan 0.000 0.609 101 P HA -0.064 nan 4.420 nan 0.000 0.263 101 P C -0.026 177.329 177.300 0.092 0.000 1.195 101 P CA 0.121 63.270 63.100 0.081 0.000 0.762 101 P CB 0.315 32.051 31.700 0.060 0.000 0.799 102 V N 3.719 123.659 119.914 0.044 0.000 2.811 102 V HA 0.122 4.243 4.120 0.001 0.000 0.302 102 V C 1.726 177.853 176.094 0.056 0.000 1.063 102 V CA 1.077 63.410 62.300 0.054 0.000 1.088 102 V CB 0.699 32.480 31.823 -0.070 0.000 0.982 102 V HN 0.788 nan 8.190 nan 0.000 0.485 103 T N 0.029 114.638 114.554 0.092 0.000 3.075 103 T HA 0.458 4.808 4.350 0.001 0.000 0.251 103 T C 0.589 175.337 174.700 0.081 0.000 0.979 103 T CA 0.503 62.647 62.100 0.072 0.000 1.033 103 T CB 0.671 69.582 68.868 0.071 0.000 1.104 103 T HN 1.002 nan 8.240 nan 0.000 0.473 104 G N -0.495 108.376 108.800 0.119 0.000 2.782 104 G HA2 0.598 4.559 3.960 0.001 0.000 0.304 104 G HA3 0.598 4.559 3.960 0.001 0.000 0.304 104 G C -1.715 173.294 174.900 0.181 0.000 1.315 104 G CA -0.177 44.998 45.100 0.124 0.000 0.791 104 G HN 0.616 nan 8.290 nan 0.000 0.519 105 c N -2.236 116.465 118.600 0.168 0.000 3.320 105 c HA 0.870 5.440 4.570 0.001 0.000 0.335 105 c C 0.047 174.238 174.090 0.168 0.000 1.430 105 c CA 0.427 56.875 56.329 0.198 0.000 1.271 105 c CB 1.153 43.761 42.510 0.164 0.000 1.609 105 c HN 1.819 nan 8.230 nan 0.000 0.457 106 G N 1.968 110.869 108.800 0.167 0.000 4.677 106 G HA2 0.285 4.246 3.960 0.001 0.000 0.225 106 G HA3 0.285 4.246 3.960 0.001 0.000 0.225 106 G C -0.377 174.568 174.900 0.075 0.000 0.876 106 G CA -0.157 44.998 45.100 0.093 0.000 0.652 106 G HN 0.846 nan 8.290 nan 0.000 0.481 107 E N 1.246 121.495 120.200 0.083 0.000 0.826 107 E HA -0.193 4.158 4.350 0.001 0.000 0.235 107 E C 0.834 177.467 176.600 0.054 0.000 0.504 107 E CA 0.113 56.556 56.400 0.072 0.000 0.724 107 E CB 0.106 29.839 29.700 0.055 0.000 0.943 107 E HN 0.349 nan 8.360 nan 0.000 0.270 108 R N 0.513 121.053 120.500 0.066 0.000 2.395 108 R HA -0.059 4.282 4.340 0.001 0.000 0.203 108 R C 0.831 177.150 176.300 0.032 0.000 1.076 108 R CA 0.474 56.599 56.100 0.042 0.000 1.059 108 R CB -0.136 30.198 30.300 0.056 0.000 0.860 108 R HN 0.345 nan 8.270 nan 0.000 0.476 109 T N -0.161 114.417 114.554 0.040 0.000 3.956 109 T HA -0.039 4.312 4.350 0.001 0.000 0.245 109 T C -0.941 173.786 174.700 0.046 0.000 0.606 109 T CA -0.487 61.635 62.100 0.037 0.000 0.889 109 T CB 0.034 68.923 68.868 0.036 0.000 1.307 109 T HN 0.121 nan 8.240 nan 0.000 0.481 110 E N 1.703 121.926 120.200 0.038 0.000 2.765 110 E HA 0.201 4.552 4.350 0.001 0.000 0.289 110 E C 1.647 178.273 176.600 0.044 0.000 1.092 110 E CA 2.596 59.020 56.400 0.039 0.000 1.044 110 E CB -0.278 29.441 29.700 0.030 0.000 1.098 110 E HN 1.416 nan 8.360 nan 0.000 0.467 111 G N 2.395 111.220 108.800 0.042 0.000 2.507 111 G HA2 -0.311 3.650 3.960 0.001 0.000 0.240 111 G HA3 -0.311 3.650 3.960 0.001 0.000 0.240 111 G C 0.006 174.937 174.900 0.052 0.000 1.119 111 G CA 0.862 45.987 45.100 0.041 0.000 0.664 111 G HN 0.663 nan 8.290 nan 0.000 0.516 112 R N -0.842 119.698 120.500 0.066 0.000 2.808 112 R HA 0.643 4.984 4.340 0.001 0.000 0.272 112 R C -1.129 175.235 176.300 0.106 0.000 0.995 112 R CA -0.342 55.811 56.100 0.089 0.000 0.917 112 R CB 1.239 31.600 30.300 0.102 0.000 1.217 112 R HN 0.489 nan 8.270 nan 0.000 0.471 113 c N 3.717 122.401 118.600 0.140 0.000 2.203 113 c HA 0.409 4.979 4.570 0.001 0.000 0.325 113 c C 1.368 175.605 174.090 0.246 0.000 1.156 113 c CA -0.549 55.889 56.329 0.182 0.000 1.597 113 c CB -1.232 41.396 42.510 0.198 0.000 2.148 113 c HN 0.843 nan 8.230 nan 0.000 0.472 114 L N 3.660 124.994 121.223 0.185 0.000 2.408 114 L HA 0.179 4.519 4.340 0.001 0.000 0.215 114 L C 1.262 178.168 176.870 0.060 0.000 1.081 114 L CA 0.494 55.425 54.840 0.152 0.000 0.840 114 L CB -0.429 41.676 42.059 0.077 0.000 1.002 114 L HN 0.705 nan 8.230 nan 0.000 0.468 115 H N 0.763 119.810 119.070 -0.037 0.000 2.360 115 H HA 0.192 4.749 4.556 0.001 0.000 0.233 115 H C -0.907 174.350 175.328 -0.119 0.000 1.473 115 H CA -0.742 55.191 56.048 -0.193 0.000 1.352 115 H CB -0.079 29.607 29.762 -0.127 0.000 1.493 115 H HN 0.076 nan 8.280 nan 0.000 0.533 116 Y N 0.860 121.113 120.300 -0.078 0.000 2.299 116 Y HA 0.439 4.989 4.550 0.001 0.000 0.335 116 Y C 0.365 176.167 175.900 -0.164 0.000 1.287 116 Y CA -0.945 57.149 58.100 -0.011 0.000 1.424 116 Y CB 0.222 38.742 38.460 0.101 0.000 1.326 116 Y HN 0.245 nan 8.280 nan 0.000 0.567 117 T N 0.313 114.987 114.554 0.200 0.000 2.859 117 T HA 0.664 5.015 4.350 0.001 0.000 0.281 117 T C -0.359 174.475 174.700 0.223 0.000 1.005 117 T CA -0.600 61.574 62.100 0.124 0.000 1.025 117 T CB 1.174 70.115 68.868 0.123 0.000 0.977 117 T HN 1.085 nan 8.240 nan 0.000 0.458 118 V N -0.890 119.126 119.914 0.171 0.000 2.960 118 V HA 0.709 4.830 4.120 0.001 0.000 0.315 118 V C -0.943 175.197 176.094 0.076 0.000 1.087 118 V CA -1.097 61.309 62.300 0.177 0.000 0.982 118 V CB 1.955 33.935 31.823 0.262 0.000 1.039 118 V HN 0.908 nan 8.190 nan 0.000 0.437 119 D N 2.196 122.632 120.400 0.060 0.000 2.428 119 D HA 0.323 4.964 4.640 0.001 0.000 0.221 119 D C 0.806 177.036 176.300 -0.116 0.000 1.123 119 D CA -0.305 53.690 54.000 -0.007 0.000 0.869 119 D CB 1.387 42.197 40.800 0.016 0.000 1.032 119 D HN 0.573 nan 8.370 nan 0.000 0.506 120 K N 1.464 121.708 120.400 -0.259 0.000 2.504 120 K HA -0.043 4.277 4.320 0.001 0.000 0.195 120 K C 1.412 177.772 176.600 -0.401 0.000 1.036 120 K CA 0.352 56.277 56.287 -0.604 0.000 0.984 120 K CB 0.131 32.408 32.500 -0.371 0.000 0.788 120 K HN 0.424 nan 8.250 nan 0.000 0.488 121 S N 0.017 115.613 115.700 -0.174 0.000 2.524 121 S HA 0.077 4.548 4.470 0.001 0.000 0.216 121 S C 0.522 175.116 174.600 -0.010 0.000 0.987 121 S CA -0.118 58.039 58.200 -0.071 0.000 0.909 121 S CB 0.194 63.370 63.200 -0.040 0.000 0.781 121 S HN 0.012 nan 8.310 nan 0.000 0.521 122 K N 2.340 122.754 120.400 0.023 0.000 2.221 122 K HA 0.490 4.811 4.320 0.001 0.000 0.258 122 K C -3.150 173.567 176.600 0.196 0.000 0.944 122 K CA -2.501 53.837 56.287 0.085 0.000 0.823 122 K CB 1.168 33.710 32.500 0.070 0.000 1.113 122 K HN 0.046 nan 8.250 nan 0.000 0.431 123 P HA -0.038 nan 4.420 nan 0.000 0.267 123 P C -0.532 176.794 177.300 0.043 0.000 1.201 123 P CA 0.058 63.212 63.100 0.089 0.000 0.775 123 P CB 0.414 32.137 31.700 0.038 0.000 0.854 124 K N 0.636 120.978 120.400 -0.096 0.000 2.436 124 K HA 0.342 4.663 4.320 0.001 0.000 0.275 124 K C -0.212 176.304 176.600 -0.140 0.000 0.999 124 K CA -0.050 56.105 56.287 -0.219 0.000 0.980 124 K CB 0.399 32.683 32.500 -0.359 0.000 0.919 124 K HN 0.186 nan 8.250 nan 0.000 0.484 125 V N 3.664 123.496 119.914 -0.137 0.000 2.971 125 V HA 0.253 4.374 4.120 0.001 0.000 0.309 125 V C -1.503 174.509 176.094 -0.137 0.000 1.130 125 V CA -0.898 61.349 62.300 -0.089 0.000 0.964 125 V CB 1.463 33.276 31.823 -0.017 0.000 1.029 125 V HN 0.599 nan 8.190 nan 0.000 0.427 126 Y N 4.255 124.504 120.300 -0.085 0.000 2.511 126 Y HA 0.456 5.007 4.550 0.001 0.000 0.332 126 Y C 0.728 176.527 175.900 -0.168 0.000 1.177 126 Y CA 0.703 58.730 58.100 -0.122 0.000 1.422 126 Y CB 0.649 38.997 38.460 -0.187 0.000 1.271 126 Y HN 0.595 nan 8.280 nan 0.000 0.550 127 Q N 1.456 121.241 119.800 -0.026 0.000 2.565 127 Q HA 0.320 4.660 4.340 0.001 0.000 0.294 127 Q C -1.668 174.109 176.000 -0.371 0.000 1.005 127 Q CA -1.026 54.620 55.803 -0.262 0.000 0.771 127 Q CB 2.076 30.602 28.738 -0.353 0.000 1.486 127 Q HN 0.641 nan 8.270 nan 0.000 0.422 128 W N 0.668 121.787 121.300 -0.302 0.000 2.449 128 W HA 0.629 5.289 4.660 0.001 0.000 0.331 128 W C -0.645 175.539 176.519 -0.559 0.000 1.119 128 W CA -0.215 57.019 57.345 -0.186 0.000 1.240 128 W CB 0.800 30.199 29.460 -0.101 0.000 1.251 128 W HN 0.391 nan 8.180 nan 0.000 0.576 129 F N 0.999 121.136 119.950 0.311 0.000 2.613 129 F HA 0.268 4.796 4.527 0.001 0.000 0.314 129 F C 0.163 176.072 175.800 0.182 0.000 1.075 129 F CA -1.188 56.905 58.000 0.155 0.000 0.945 129 F CB 1.266 40.314 39.000 0.081 0.000 1.310 129 F HN 0.100 nan 8.300 nan 0.000 0.467 130 D N 1.718 122.319 120.400 0.335 0.000 2.329 130 D HA 0.431 5.072 4.640 0.001 0.000 0.246 130 D C -0.181 176.278 176.300 0.266 0.000 1.111 130 D CA -0.003 54.144 54.000 0.244 0.000 0.941 130 D CB 1.094 42.006 40.800 0.187 0.000 1.169 130 D HN 0.257 nan 8.370 nan 0.000 0.441 131 L N 0.671 122.038 121.223 0.240 0.000 2.387 131 L HA 0.453 4.794 4.340 0.001 0.000 0.266 131 L C 1.127 178.124 176.870 0.211 0.000 1.059 131 L CA -1.009 54.003 54.840 0.287 0.000 0.801 131 L CB 0.667 42.993 42.059 0.446 0.000 1.223 131 L HN 0.055 nan 8.230 nan 0.000 0.456 132 R N 0.711 121.279 120.500 0.114 0.000 2.679 132 R HA 0.219 4.560 4.340 0.001 0.000 0.269 132 R C -0.437 175.954 176.300 0.151 0.000 1.076 132 R CA -0.842 55.255 56.100 -0.005 0.000 1.160 132 R CB 0.308 30.399 30.300 -0.349 0.000 1.054 132 R HN 0.327 nan 8.270 nan 0.000 0.507 133 K N 1.649 122.128 120.400 0.132 0.000 2.295 133 K HA 0.051 4.372 4.320 0.001 0.000 0.270 133 K C -0.291 176.476 176.600 0.277 0.000 1.011 133 K CA 0.045 56.449 56.287 0.196 0.000 0.953 133 K CB 0.447 33.016 32.500 0.116 0.000 0.956 133 K HN 0.424 nan 8.250 nan 0.000 0.477 134 Y N 0.000 120.388 120.300 0.146 0.000 2.660 134 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 134 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 134 Y CB 0.000 38.340 38.460 -0.201 0.000 1.050 134 Y HN 0.000 nan 8.280 nan 0.000 0.758