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 2hle_1_A DATA FIRST_RESID 9 DATA SEQUENCE AGHHHHHHEE TLLNTKLETA DLKWVTFPQV DGQWEELSGL DEEQHSVRTY DATA SEQUENCE EVcDVQRAPG QAHWLRTGWV PRRGAVHVYA TLRFTMLEcL SLPRAGRScK DATA SEQUENCE ETFTVFYYES DADTATALTP AWMENPYIKV DTVAAEHLTR KRPGAEATGK DATA SEQUENCE VNVKTLRLGP LSKAGFYLAF QDQGAcMALL SLHLFYKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.581 177.584 -0.004 0.000 1.274 9 A CA 0.000 52.068 52.037 0.052 0.000 0.836 9 A CB 0.000 19.010 19.000 0.016 0.000 0.831 10 G N 1.363 110.109 108.800 -0.090 0.000 4.464 10 G HA2 0.498 4.456 3.960 -0.004 0.000 0.297 10 G HA3 0.498 4.456 3.960 -0.004 0.000 0.297 10 G C -0.378 174.310 174.900 -0.352 0.000 1.342 10 G CA -0.139 44.845 45.100 -0.192 0.000 1.335 10 G HN 0.479 nan 8.290 nan 0.000 0.609 11 H N 0.946 119.878 119.070 -0.229 0.000 2.489 11 H HA 0.316 4.869 4.556 -0.004 0.000 0.322 11 H C -0.477 174.664 175.328 -0.312 0.000 1.091 11 H CA -0.098 55.851 56.048 -0.165 0.000 1.291 11 H CB 1.511 31.227 29.762 -0.076 0.000 1.436 11 H HN 0.276 nan 8.280 nan 0.000 0.480 12 H N 1.747 120.892 119.070 0.124 0.000 2.495 12 H HA 0.156 4.710 4.556 -0.004 0.000 0.348 12 H C -0.392 175.022 175.328 0.144 0.000 1.113 12 H CA -0.364 55.740 56.048 0.095 0.000 1.195 12 H CB 2.135 31.920 29.762 0.037 0.000 1.521 12 H HN 0.660 nan 8.280 nan 0.000 0.509 13 H N 1.177 120.322 119.070 0.125 0.000 2.800 13 H HA 0.323 4.876 4.556 -0.004 0.000 0.322 13 H C -0.964 174.388 175.328 0.040 0.000 0.979 13 H CA -0.275 55.810 56.048 0.062 0.000 1.277 13 H CB 0.218 30.004 29.762 0.040 0.000 1.484 13 H HN 0.968 nan 8.280 nan 0.000 0.512 14 H N 3.109 122.016 119.070 -0.273 0.000 2.467 14 H HA 0.368 4.922 4.556 -0.004 0.000 0.326 14 H C -1.345 173.671 175.328 -0.519 0.000 1.094 14 H CA -0.602 55.229 56.048 -0.362 0.000 1.253 14 H CB 1.140 30.741 29.762 -0.269 0.000 1.439 14 H HN 0.889 nan 8.280 nan 0.000 0.479 15 H N 2.032 120.725 119.070 -0.627 0.000 3.172 15 H HA 0.254 4.807 4.556 -0.004 0.000 0.322 15 H C -0.995 174.134 175.328 -0.332 0.000 1.003 15 H CA -0.597 55.184 56.048 -0.446 0.000 1.466 15 H CB 0.352 29.881 29.762 -0.388 0.000 1.673 15 H HN 0.929 nan 8.280 nan 0.000 0.512 16 H N 2.814 121.937 119.070 0.088 0.000 2.683 16 H HA 0.113 4.666 4.556 -0.004 0.000 0.339 16 H C -0.216 175.027 175.328 -0.142 0.000 1.081 16 H CA 0.058 56.079 56.048 -0.045 0.000 1.432 16 H CB 1.083 30.834 29.762 -0.018 0.000 1.462 16 H HN 0.563 nan 8.280 nan 0.000 0.557 17 E N 1.990 122.144 120.200 -0.076 0.000 2.166 17 E HA 0.171 4.519 4.350 -0.004 0.000 0.275 17 E C -0.542 175.956 176.600 -0.171 0.000 0.941 17 E CA -0.653 55.641 56.400 -0.177 0.000 0.784 17 E CB 1.672 31.170 29.700 -0.337 0.000 1.115 17 E HN 0.531 nan 8.360 nan 0.000 0.399 18 E N 1.907 121.943 120.200 -0.273 0.000 2.145 18 E HA 0.211 4.558 4.350 -0.004 0.000 0.270 18 E C -1.042 175.516 176.600 -0.070 0.000 0.906 18 E CA -0.502 55.724 56.400 -0.289 0.000 0.761 18 E CB 1.632 30.960 29.700 -0.621 0.000 1.116 18 E HN 0.347 nan 8.360 nan 0.000 0.408 19 T N 4.496 119.097 114.554 0.079 0.000 2.832 19 T HA 0.172 4.520 4.350 -0.004 0.000 0.296 19 T C 1.420 176.247 174.700 0.211 0.000 0.968 19 T CA -0.024 62.231 62.100 0.258 0.000 1.107 19 T CB 0.579 69.616 68.868 0.282 0.000 0.916 19 T HN 0.429 nan 8.240 nan 0.000 0.517 20 L N 2.794 124.176 121.223 0.265 0.000 2.221 20 L HA 0.390 4.728 4.340 -0.004 0.000 0.202 20 L C 0.115 177.074 176.870 0.147 0.000 1.074 20 L CA 0.425 55.380 54.840 0.193 0.000 0.795 20 L CB 0.126 42.316 42.059 0.218 0.000 0.960 20 L HN 0.362 nan 8.230 nan 0.000 0.458 21 L N -0.382 120.979 121.223 0.230 0.000 2.549 21 L HA 0.480 4.818 4.340 -0.004 0.000 0.259 21 L C -1.568 175.495 176.870 0.322 0.000 0.934 21 L CA -0.278 54.697 54.840 0.225 0.000 0.865 21 L CB 1.882 44.051 42.059 0.183 0.000 1.352 21 L HN -0.130 nan 8.230 nan 0.000 0.410 22 N N 1.288 120.129 118.700 0.235 0.000 2.558 22 N HA 0.240 4.977 4.740 -0.004 0.000 0.285 22 N C 0.529 176.126 175.510 0.144 0.000 1.112 22 N CA 0.409 53.561 53.050 0.169 0.000 0.857 22 N CB 1.581 40.047 38.487 -0.036 0.000 1.376 22 N HN 0.799 nan 8.380 nan 0.000 0.526 23 T N 0.478 115.149 114.554 0.195 0.000 2.867 23 T HA -0.065 4.282 4.350 -0.004 0.000 0.268 23 T C 1.487 176.222 174.700 0.058 0.000 1.057 23 T CA 1.045 63.226 62.100 0.134 0.000 1.136 23 T CB 0.060 69.006 68.868 0.129 0.000 0.874 23 T HN 0.397 nan 8.240 nan 0.000 0.466 24 K N 0.777 121.208 120.400 0.051 0.000 2.063 24 K HA 0.056 4.374 4.320 -0.004 0.000 0.208 24 K C 0.949 177.558 176.600 0.014 0.000 1.048 24 K CA 0.983 57.283 56.287 0.022 0.000 0.928 24 K CB -0.319 32.184 32.500 0.005 0.000 0.713 24 K HN 0.420 nan 8.250 nan 0.000 0.442 25 L N 1.726 122.953 121.223 0.007 0.000 2.719 25 L HA 0.235 4.573 4.340 -0.004 0.000 0.236 25 L C -0.364 176.520 176.870 0.023 0.000 1.285 25 L CA -0.135 54.710 54.840 0.008 0.000 1.222 25 L CB -0.064 41.990 42.059 -0.009 0.000 1.493 25 L HN 0.144 nan 8.230 nan 0.000 0.415 26 E N -0.124 120.089 120.200 0.021 0.000 2.278 26 E HA 0.242 4.589 4.350 -0.004 0.000 0.272 26 E C -0.401 176.200 176.600 0.001 0.000 0.890 26 E CA -0.278 56.133 56.400 0.019 0.000 0.770 26 E CB 2.284 32.000 29.700 0.027 0.000 1.212 26 E HN 0.010 nan 8.360 nan 0.000 0.415 27 T N 1.718 116.273 114.554 0.001 0.000 3.092 27 T HA 0.398 4.746 4.350 -0.004 0.000 0.258 27 T C -0.173 174.519 174.700 -0.014 0.000 1.031 27 T CA 0.404 62.498 62.100 -0.009 0.000 0.925 27 T CB 0.387 69.250 68.868 -0.007 0.000 1.036 27 T HN 0.450 nan 8.240 nan 0.000 0.544 28 A N 0.650 123.464 122.820 -0.009 0.000 2.389 28 A HA 0.702 5.019 4.320 -0.004 0.000 0.293 28 A C -1.158 176.412 177.584 -0.024 0.000 1.186 28 A CA -0.882 51.149 52.037 -0.010 0.000 0.828 28 A CB 0.759 19.764 19.000 0.008 0.000 1.369 28 A HN 0.293 nan 8.150 nan 0.000 0.446 29 D N -0.068 120.319 120.400 -0.021 0.000 2.399 29 D HA 0.333 4.970 4.640 -0.004 0.000 0.241 29 D C 0.918 177.205 176.300 -0.022 0.000 1.133 29 D CA 0.044 54.018 54.000 -0.043 0.000 0.890 29 D CB 0.647 41.434 40.800 -0.022 0.000 1.201 29 D HN 0.373 nan 8.370 nan 0.000 0.432 30 L N 1.354 122.527 121.223 -0.082 0.000 2.249 30 L HA 0.009 4.346 4.340 -0.004 0.000 0.207 30 L C 0.696 177.639 176.870 0.122 0.000 1.090 30 L CA 0.149 54.940 54.840 -0.081 0.000 0.802 30 L CB -0.137 41.644 42.059 -0.463 0.000 0.947 30 L HN 0.395 nan 8.230 nan 0.000 0.453 31 K N -0.025 120.461 120.400 0.143 0.000 3.150 31 K HA -0.203 4.115 4.320 -0.004 0.000 0.267 31 K C -0.915 175.942 176.600 0.429 0.000 1.028 31 K CA 0.520 56.956 56.287 0.249 0.000 0.753 31 K CB -1.585 31.031 32.500 0.193 0.000 1.288 31 K HN 0.196 nan 8.250 nan 0.000 0.473 32 W N -0.199 121.269 121.300 0.279 0.000 2.141 32 W HA 0.320 4.977 4.660 -0.006 0.000 0.354 32 W C 0.962 177.567 176.519 0.145 0.000 1.297 32 W CA -0.787 56.659 57.345 0.168 0.000 1.380 32 W CB 0.427 29.884 29.460 -0.004 0.000 1.168 32 W HN -0.158 nan 8.180 nan 0.000 0.639 33 V N 1.904 122.030 119.914 0.353 0.000 2.439 33 V HA 0.382 4.500 4.120 -0.004 0.000 0.282 33 V C 0.339 176.585 176.094 0.254 0.000 1.039 33 V CA -0.633 61.850 62.300 0.305 0.000 0.913 33 V CB 0.718 32.742 31.823 0.335 0.000 0.983 33 V HN 0.524 nan 8.190 nan 0.000 0.460 34 T N 2.123 116.787 114.554 0.184 0.000 2.918 34 T HA 0.817 5.164 4.350 -0.004 0.000 0.286 34 T C -0.990 173.684 174.700 -0.044 0.000 1.026 34 T CA -0.653 61.497 62.100 0.082 0.000 1.031 34 T CB 2.020 70.979 68.868 0.151 0.000 1.046 34 T HN 0.494 nan 8.240 nan 0.000 0.479 35 F N 2.553 122.235 119.950 -0.446 0.000 2.615 35 F HA 0.595 5.123 4.527 0.001 0.000 0.312 35 F C -2.888 172.772 175.800 -0.234 0.000 1.119 35 F CA -2.164 55.497 58.000 -0.565 0.000 0.979 35 F CB 2.192 40.293 39.000 -1.499 0.000 1.266 35 F HN 0.457 nan 8.300 nan 0.000 0.444 36 P HA 0.135 nan 4.420 nan 0.000 0.277 36 P C -1.404 175.695 177.300 -0.335 0.000 1.240 36 P CA -0.225 62.212 63.100 -1.104 0.000 0.798 36 P CB 1.115 32.267 31.700 -0.913 0.000 0.979 37 Q N 0.866 120.561 119.800 -0.175 0.000 2.837 37 Q HA 0.273 4.610 4.340 -0.004 0.000 0.235 37 Q C 0.059 176.032 176.000 -0.045 0.000 1.348 37 Q CA -0.240 55.535 55.803 -0.046 0.000 0.990 37 Q CB -0.254 28.497 28.738 0.021 0.000 1.570 37 Q HN 0.297 nan 8.270 nan 0.000 0.575 38 V N -2.678 117.204 119.914 -0.054 0.000 3.040 38 V HA 0.455 4.572 4.120 -0.004 0.000 0.312 38 V C -0.255 175.810 176.094 -0.048 0.000 1.115 38 V CA -1.403 60.873 62.300 -0.040 0.000 0.998 38 V CB 2.115 33.920 31.823 -0.031 0.000 1.042 38 V HN 0.168 nan 8.190 nan 0.000 0.433 39 D N 1.220 121.597 120.400 -0.038 0.000 2.487 39 D HA 0.443 5.081 4.640 -0.004 0.000 0.243 39 D C 1.173 177.419 176.300 -0.090 0.000 1.154 39 D CA 2.369 56.337 54.000 -0.053 0.000 0.876 39 D CB 1.052 41.832 40.800 -0.034 0.000 1.161 39 D HN 1.459 nan 8.370 nan 0.000 0.478 40 G N 2.895 111.596 108.800 -0.165 0.000 2.253 40 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.209 40 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.209 40 G C 0.443 174.907 174.900 -0.728 0.000 0.997 40 G CA 0.306 45.225 45.100 -0.302 0.000 0.640 40 G HN 0.699 nan 8.290 nan 0.000 0.496 41 Q N -0.188 119.285 119.800 -0.544 0.000 2.614 41 Q HA 0.310 4.648 4.340 -0.004 0.000 0.244 41 Q C 0.174 176.051 176.000 -0.205 0.000 1.097 41 Q CA -0.191 55.352 55.803 -0.435 0.000 0.986 41 Q CB 0.546 29.229 28.738 -0.091 0.000 1.308 41 Q HN 0.401 nan 8.270 nan 0.000 0.546 42 W N 0.384 121.604 121.300 -0.133 0.000 2.112 42 W HA 0.220 4.880 4.660 0.000 0.000 0.349 42 W C 0.119 176.708 176.519 0.116 0.000 1.289 42 W CA 0.211 57.564 57.345 0.013 0.000 1.256 42 W CB 0.425 29.929 29.460 0.074 0.000 1.148 42 W HN 0.736 nan 8.180 nan 0.000 0.590 43 E N 1.178 121.648 120.200 0.450 0.000 2.304 43 E HA 0.161 4.509 4.350 -0.004 0.000 0.277 43 E C -1.413 175.192 176.600 0.008 0.000 0.898 43 E CA -0.765 55.761 56.400 0.210 0.000 0.764 43 E CB 1.281 31.017 29.700 0.059 0.000 1.216 43 E HN 0.451 nan 8.360 nan 0.000 0.419 44 E N 4.693 124.735 120.200 -0.264 0.000 2.313 44 E HA 0.402 4.749 4.350 -0.004 0.000 0.276 44 E C -0.939 175.465 176.600 -0.326 0.000 1.031 44 E CA -0.596 55.398 56.400 -0.678 0.000 0.857 44 E CB 0.542 29.785 29.700 -0.762 0.000 1.040 44 E HN 0.375 nan 8.360 nan 0.000 0.408 45 L N 0.759 121.792 121.223 -0.318 0.000 2.775 45 L HA 0.455 4.792 4.340 -0.004 0.000 0.263 45 L C -0.652 176.118 176.870 -0.168 0.000 1.017 45 L CA -1.114 53.615 54.840 -0.185 0.000 0.891 45 L CB 0.502 42.490 42.059 -0.120 0.000 1.482 45 L HN 0.368 nan 8.230 nan 0.000 0.410 46 S N -0.314 115.317 115.700 -0.114 0.000 2.576 46 S HA 0.833 5.300 4.470 -0.004 0.000 0.276 46 S C 0.343 174.904 174.600 -0.064 0.000 1.339 46 S CA 0.429 58.577 58.200 -0.087 0.000 1.039 46 S CB 0.993 64.155 63.200 -0.064 0.000 0.902 46 S HN 1.240 nan 8.310 nan 0.000 0.516 47 G N 0.778 109.549 108.800 -0.049 0.000 2.687 47 G HA2 0.604 4.562 3.960 -0.004 0.000 0.291 47 G HA3 0.604 4.562 3.960 -0.004 0.000 0.291 47 G C -1.909 172.986 174.900 -0.008 0.000 1.420 47 G CA -0.676 44.408 45.100 -0.027 0.000 0.796 47 G HN 0.487 nan 8.290 nan 0.000 0.485 48 L N 1.283 122.508 121.223 0.003 0.000 2.360 48 L HA 0.530 4.867 4.340 -0.004 0.000 0.271 48 L C -0.151 176.732 176.870 0.021 0.000 1.057 48 L CA -0.514 54.338 54.840 0.020 0.000 0.803 48 L CB 1.672 43.743 42.059 0.021 0.000 1.207 48 L HN 0.757 nan 8.230 nan 0.000 0.445 49 D N 0.113 120.531 120.400 0.029 0.000 2.525 49 D HA 0.140 4.777 4.640 -0.004 0.000 0.249 49 D C 0.438 176.742 176.300 0.007 0.000 1.072 49 D CA -0.625 53.386 54.000 0.018 0.000 1.067 49 D CB 0.495 41.305 40.800 0.018 0.000 1.282 49 D HN 0.528 nan 8.370 nan 0.000 0.587 50 E N -0.653 119.544 120.200 -0.005 0.000 2.273 50 E HA -0.219 4.129 4.350 -0.004 0.000 0.198 50 E C 0.967 177.544 176.600 -0.037 0.000 1.002 50 E CA 1.017 57.406 56.400 -0.018 0.000 0.828 50 E CB 0.147 29.834 29.700 -0.020 0.000 0.747 50 E HN 0.444 nan 8.360 nan 0.000 0.491 51 E N -0.379 119.779 120.200 -0.070 0.000 2.371 51 E HA -0.062 4.286 4.350 -0.004 0.000 0.194 51 E C 0.192 176.734 176.600 -0.096 0.000 1.012 51 E CA 0.127 56.430 56.400 -0.162 0.000 0.860 51 E CB 0.395 29.914 29.700 -0.301 0.000 0.811 51 E HN 0.099 nan 8.360 nan 0.000 0.502 52 Q N -0.519 119.298 119.800 0.028 0.000 2.493 52 Q HA -0.177 4.161 4.340 -0.004 0.000 0.260 52 Q C -0.994 175.171 176.000 0.276 0.000 0.873 52 Q CA 0.774 56.653 55.803 0.126 0.000 1.150 52 Q CB -2.406 26.396 28.738 0.106 0.000 1.393 52 Q HN 0.585 nan 8.270 nan 0.000 0.607 53 H N -0.348 118.716 119.070 -0.010 0.000 2.499 53 H HA 0.420 4.973 4.556 -0.005 0.000 0.340 53 H C 0.267 175.586 175.328 -0.016 0.000 1.148 53 H CA -0.315 55.726 56.048 -0.013 0.000 1.215 53 H CB 1.611 31.366 29.762 -0.012 0.000 1.529 53 H HN 0.094 nan 8.280 nan 0.000 0.510 54 S N 2.784 118.521 115.700 0.063 0.000 2.481 54 S HA 0.292 4.759 4.470 -0.004 0.000 0.276 54 S C -0.099 174.510 174.600 0.017 0.000 1.247 54 S CA -0.724 57.487 58.200 0.018 0.000 1.053 54 S CB -0.568 62.622 63.200 -0.016 0.000 0.925 54 S HN 0.451 nan 8.310 nan 0.000 0.491 55 V N 3.188 123.104 119.914 0.003 0.000 3.102 55 V HA 0.678 4.796 4.120 -0.004 0.000 0.312 55 V C -0.253 175.808 176.094 -0.055 0.000 1.135 55 V CA -1.556 60.736 62.300 -0.014 0.000 1.022 55 V CB 1.507 33.333 31.823 0.006 0.000 1.056 55 V HN 0.720 nan 8.190 nan 0.000 0.436 56 R N 2.606 123.055 120.500 -0.085 0.000 2.446 56 R HA 0.356 4.693 4.340 -0.004 0.000 0.314 56 R C 0.330 176.515 176.300 -0.191 0.000 1.003 56 R CA 0.574 56.576 56.100 -0.164 0.000 1.018 56 R CB 0.284 30.469 30.300 -0.191 0.000 0.945 56 R HN 1.130 nan 8.270 nan 0.000 0.419 57 T N -0.126 114.290 114.554 -0.230 0.000 2.942 57 T HA 0.562 4.909 4.350 -0.004 0.000 0.289 57 T C -0.659 173.845 174.700 -0.328 0.000 1.044 57 T CA -0.678 61.315 62.100 -0.178 0.000 1.023 57 T CB 1.398 70.218 68.868 -0.081 0.000 1.123 57 T HN 0.378 nan 8.240 nan 0.000 0.512 58 Y N 0.011 120.264 120.300 -0.079 0.000 2.376 58 Y HA 0.556 5.103 4.550 -0.006 0.000 0.340 58 Y C 0.343 176.350 175.900 0.178 0.000 0.965 58 Y CA -0.752 57.369 58.100 0.035 0.000 1.078 58 Y CB 2.131 40.580 38.460 -0.018 0.000 1.193 58 Y HN 0.745 nan 8.280 nan 0.000 0.452 59 E N 1.889 122.277 120.200 0.313 0.000 2.256 59 E HA 0.659 5.006 4.350 -0.004 0.000 0.267 59 E C -1.606 174.959 176.600 -0.057 0.000 0.892 59 E CA -1.077 55.392 56.400 0.114 0.000 0.775 59 E CB 3.237 32.939 29.700 0.004 0.000 1.207 59 E HN 0.315 nan 8.360 nan 0.000 0.420 60 V N 1.833 121.476 119.914 -0.452 0.000 2.709 60 V HA 0.509 4.626 4.120 -0.004 0.000 0.308 60 V C -1.552 174.307 176.094 -0.391 0.000 1.062 60 V CA -0.402 61.505 62.300 -0.655 0.000 0.901 60 V CB 1.759 32.692 31.823 -1.483 0.000 1.003 60 V HN 0.922 nan 8.190 nan 0.000 0.425 61 c N 4.944 123.380 118.600 -0.274 0.000 3.319 61 c HA 0.471 5.039 4.570 -0.004 0.000 0.258 61 c C -0.498 173.521 174.090 -0.118 0.000 1.068 61 c CA -0.512 55.716 56.329 -0.167 0.000 1.193 61 c CB -0.777 41.664 42.510 -0.115 0.000 1.770 61 c HN 0.978 nan 8.230 nan 0.000 0.604 62 D N 1.449 121.789 120.400 -0.100 0.000 3.088 62 D HA 0.228 4.866 4.640 -0.004 0.000 0.310 62 D C 1.416 177.708 176.300 -0.013 0.000 1.351 62 D CA 0.178 54.157 54.000 -0.034 0.000 0.921 62 D CB 0.672 41.496 40.800 0.039 0.000 1.045 62 D HN 0.480 nan 8.370 nan 0.000 0.504 63 V N -1.690 118.207 119.914 -0.029 0.000 2.719 63 V HA 0.068 4.186 4.120 -0.004 0.000 0.252 63 V C 1.912 177.996 176.094 -0.016 0.000 1.065 63 V CA 1.747 64.034 62.300 -0.023 0.000 1.086 63 V CB -0.935 30.874 31.823 -0.022 0.000 0.700 63 V HN 0.312 nan 8.190 nan 0.000 0.467 64 Q N 0.512 120.303 119.800 -0.014 0.000 2.316 64 Q HA 0.239 4.577 4.340 -0.004 0.000 0.235 64 Q C 2.174 178.168 176.000 -0.010 0.000 0.863 64 Q CA 0.633 56.429 55.803 -0.011 0.000 0.939 64 Q CB -0.244 28.488 28.738 -0.010 0.000 1.108 64 Q HN 0.789 nan 8.270 nan 0.000 0.522 65 R N 0.359 120.855 120.500 -0.008 0.000 2.064 65 R HA 0.438 4.775 4.340 -0.004 0.000 0.221 65 R C 1.507 177.806 176.300 -0.001 0.000 1.136 65 R CA 0.486 56.584 56.100 -0.003 0.000 0.980 65 R CB -0.514 29.785 30.300 -0.001 0.000 0.876 65 R HN 0.369 nan 8.270 nan 0.000 0.437 66 A N 4.206 127.028 122.820 0.003 0.000 2.600 66 A HA 0.007 4.324 4.320 -0.004 0.000 0.244 66 A C -1.909 175.654 177.584 -0.034 0.000 1.016 66 A CA -0.281 51.740 52.037 -0.026 0.000 0.778 66 A CB -0.301 18.668 19.000 -0.051 0.000 0.920 66 A HN 0.247 nan 8.150 nan 0.000 0.513 67 P HA 0.397 nan 4.420 nan 0.000 0.193 67 P C 0.314 177.592 177.300 -0.036 0.000 1.874 67 P CA 0.500 63.581 63.100 -0.032 0.000 1.140 67 P CB 0.265 31.952 31.700 -0.022 0.000 1.784 68 G N 0.342 109.117 108.800 -0.043 0.000 2.132 68 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.228 68 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.228 68 G C -0.118 174.750 174.900 -0.053 0.000 1.000 68 G CA -0.418 44.661 45.100 -0.035 0.000 0.693 68 G HN 0.532 nan 8.290 nan 0.000 0.515 69 Q N -0.198 119.535 119.800 -0.112 0.000 2.257 69 Q HA 0.758 5.096 4.340 -0.004 0.000 0.262 69 Q C -0.189 175.652 176.000 -0.265 0.000 0.997 69 Q CA 0.136 55.827 55.803 -0.186 0.000 0.873 69 Q CB 1.871 30.447 28.738 -0.271 0.000 1.312 69 Q HN 0.912 nan 8.270 nan 0.000 0.450 70 A N 3.420 126.103 122.820 -0.229 0.000 2.318 70 A HA 0.496 4.814 4.320 -0.004 0.000 0.317 70 A C -1.230 176.230 177.584 -0.208 0.000 1.159 70 A CA -0.593 51.324 52.037 -0.200 0.000 0.799 70 A CB 0.568 19.569 19.000 0.001 0.000 1.194 70 A HN 0.677 nan 8.150 nan 0.000 0.479 71 H N 1.637 120.691 119.070 -0.027 0.000 2.641 71 H HA 0.262 4.813 4.556 -0.009 0.000 0.295 71 H C -1.304 174.192 175.328 0.280 0.000 1.070 71 H CA -0.312 55.799 56.048 0.104 0.000 1.257 71 H CB 0.508 30.275 29.762 0.009 0.000 1.393 71 H HN 0.717 nan 8.280 nan 0.000 0.464 72 W N 3.475 124.911 121.300 0.225 0.000 2.417 72 W HA 0.360 5.017 4.660 -0.006 0.000 0.317 72 W C -0.204 176.300 176.519 -0.025 0.000 1.121 72 W CA -0.639 56.775 57.345 0.115 0.000 1.208 72 W CB 0.919 30.308 29.460 -0.119 0.000 1.253 72 W HN 0.322 nan 8.180 nan 0.000 0.533 73 L N 4.097 125.375 121.223 0.093 0.000 2.365 73 L HA 0.617 4.954 4.340 -0.004 0.000 0.273 73 L C -0.664 176.307 176.870 0.169 0.000 1.000 73 L CA -1.195 53.550 54.840 -0.159 0.000 0.819 73 L CB 1.429 42.915 42.059 -0.955 0.000 1.284 73 L HN 0.496 nan 8.230 nan 0.000 0.418 74 R N 2.231 122.842 120.500 0.185 0.000 2.574 74 R HA 0.540 4.877 4.340 -0.004 0.000 0.288 74 R C -0.509 175.706 176.300 -0.143 0.000 1.004 74 R CA -0.212 55.975 56.100 0.146 0.000 0.895 74 R CB 1.535 32.023 30.300 0.315 0.000 1.191 74 R HN 0.871 nan 8.270 nan 0.000 0.444 75 T N 0.723 114.979 114.554 -0.495 0.000 2.680 75 T HA 0.262 4.610 4.350 -0.004 0.000 0.314 75 T C 0.895 175.428 174.700 -0.279 0.000 1.045 75 T CA -0.160 61.307 62.100 -1.055 0.000 1.025 75 T CB 0.678 69.000 68.868 -0.910 0.000 1.000 75 T HN 0.628 nan 8.240 nan 0.000 0.535 76 G N -1.024 107.664 108.800 -0.186 0.000 2.651 76 G HA2 0.330 4.287 3.960 -0.004 0.000 0.260 76 G HA3 0.330 4.287 3.960 -0.004 0.000 0.260 76 G C -0.920 173.999 174.900 0.031 0.000 1.216 76 G CA -1.051 44.122 45.100 0.122 0.000 0.913 76 G HN 0.832 nan 8.290 nan 0.000 0.535 77 W N 0.540 121.715 121.300 -0.209 0.000 2.251 77 W HA 0.417 5.074 4.660 -0.005 0.000 0.327 77 W C -0.365 175.878 176.519 -0.459 0.000 1.361 77 W CA -0.411 56.559 57.345 -0.625 0.000 1.234 77 W CB 0.558 29.755 29.460 -0.437 0.000 1.212 77 W HN 0.189 nan 8.180 nan 0.000 0.557 78 V N 9.639 128.930 119.914 -1.038 0.000 2.334 78 V HA 0.237 4.355 4.120 -0.004 0.000 0.281 78 V C -1.934 173.480 176.094 -1.133 0.000 1.016 78 V CA -2.267 59.456 62.300 -0.963 0.000 0.832 78 V CB 1.274 32.435 31.823 -1.103 0.000 0.999 78 V HN 0.425 nan 8.190 nan 0.000 0.439 79 P HA 0.091 nan 4.420 nan 0.000 0.262 79 P C 0.716 177.809 177.300 -0.345 0.000 1.199 79 P CA 0.097 62.796 63.100 -0.667 0.000 0.763 79 P CB 0.473 31.957 31.700 -0.360 0.000 0.790 80 R N 4.250 124.592 120.500 -0.263 0.000 2.189 80 R HA -0.148 4.190 4.340 -0.004 0.000 0.223 80 R C 0.829 177.061 176.300 -0.113 0.000 1.092 80 R CA 1.052 57.100 56.100 -0.085 0.000 0.989 80 R CB -0.029 30.216 30.300 -0.091 0.000 0.876 80 R HN 0.415 nan 8.270 nan 0.000 0.457 81 R N -2.859 117.584 120.500 -0.095 0.000 3.987 81 R HA -0.234 4.103 4.340 -0.004 0.000 0.298 81 R C 1.173 177.412 176.300 -0.101 0.000 0.268 81 R CA 1.510 57.592 56.100 -0.029 0.000 1.023 81 R CB -1.922 28.458 30.300 0.133 0.000 0.974 81 R HN 0.440 nan 8.270 nan 0.000 0.570 82 G N -0.068 108.611 108.800 -0.201 0.000 3.519 82 G HA2 0.563 4.520 3.960 -0.004 0.000 0.269 82 G HA3 0.563 4.520 3.960 -0.004 0.000 0.269 82 G C -0.249 174.284 174.900 -0.612 0.000 1.028 82 G CA 0.318 45.253 45.100 -0.275 0.000 0.809 82 G HN 0.691 nan 8.290 nan 0.000 0.521 83 A N 0.001 122.253 122.820 -0.947 0.000 2.409 83 A HA 0.584 4.901 4.320 -0.004 0.000 0.262 83 A C 1.020 178.350 177.584 -0.422 0.000 1.113 83 A CA -0.162 51.332 52.037 -0.905 0.000 0.790 83 A CB 1.204 19.756 19.000 -0.745 0.000 1.046 83 A HN 0.168 nan 8.150 nan 0.000 0.496 84 V N 2.763 122.492 119.914 -0.308 0.000 2.788 84 V HA 0.102 4.219 4.120 -0.004 0.000 0.241 84 V C 0.558 176.361 176.094 -0.486 0.000 1.083 84 V CA 0.871 62.980 62.300 -0.318 0.000 1.103 84 V CB -0.395 31.310 31.823 -0.196 0.000 0.800 84 V HN 0.815 nan 8.190 nan 0.000 0.476 85 H N -0.409 118.574 119.070 -0.146 0.000 2.505 85 H HA 0.571 5.125 4.556 -0.004 0.000 0.338 85 H C -1.027 174.224 175.328 -0.129 0.000 1.057 85 H CA -0.307 55.636 56.048 -0.175 0.000 1.202 85 H CB 2.361 32.041 29.762 -0.137 0.000 1.466 85 H HN 0.027 nan 8.280 nan 0.000 0.499 86 V N 4.512 124.325 119.914 -0.169 0.000 2.547 86 V HA 0.228 4.345 4.120 -0.004 0.000 0.299 86 V C -0.551 175.412 176.094 -0.218 0.000 1.040 86 V CA -0.570 61.641 62.300 -0.149 0.000 0.913 86 V CB 1.355 33.007 31.823 -0.284 0.000 0.992 86 V HN 0.625 nan 8.190 nan 0.000 0.449 87 Y N 2.109 122.076 120.300 -0.555 0.000 2.361 87 Y HA 0.684 5.231 4.550 -0.004 0.000 0.332 87 Y C 0.408 176.009 175.900 -0.498 0.000 1.101 87 Y CA -0.777 56.938 58.100 -0.642 0.000 1.137 87 Y CB 1.810 39.566 38.460 -1.173 0.000 1.207 87 Y HN 0.639 nan 8.280 nan 0.000 0.463 88 A N 2.195 124.966 122.820 -0.083 0.000 2.466 88 A HA 0.497 4.815 4.320 -0.004 0.000 0.291 88 A C -0.822 176.869 177.584 0.179 0.000 1.234 88 A CA -0.645 51.431 52.037 0.064 0.000 0.752 88 A CB 0.331 19.374 19.000 0.071 0.000 1.153 88 A HN 0.659 nan 8.150 nan 0.000 0.458 89 T N 3.848 118.567 114.554 0.275 0.000 2.743 89 T HA 0.527 4.875 4.350 -0.004 0.000 0.293 89 T C -0.102 174.819 174.700 0.370 0.000 0.945 89 T CA 0.109 62.407 62.100 0.330 0.000 1.030 89 T CB 0.120 69.217 68.868 0.381 0.000 0.912 89 T HN 0.465 nan 8.240 nan 0.000 0.483 90 L N 4.096 125.555 121.223 0.393 0.000 2.317 90 L HA 0.618 4.956 4.340 -0.004 0.000 0.281 90 L C 0.459 177.601 176.870 0.453 0.000 1.024 90 L CA -0.994 54.127 54.840 0.469 0.000 0.810 90 L CB 1.447 43.864 42.059 0.595 0.000 1.240 90 L HN 0.364 nan 8.230 nan 0.000 0.427 91 R N 3.433 124.165 120.500 0.386 0.000 2.494 91 R HA 0.760 5.097 4.340 -0.004 0.000 0.305 91 R C -1.228 175.288 176.300 0.359 0.000 0.959 91 R CA -0.558 55.715 56.100 0.288 0.000 0.864 91 R CB 1.968 32.373 30.300 0.174 0.000 1.159 91 R HN 0.565 nan 8.270 nan 0.000 0.446 92 F N -1.662 118.379 119.950 0.152 0.000 2.713 92 F HA 0.588 5.113 4.527 -0.004 0.000 0.311 92 F C -0.931 174.940 175.800 0.119 0.000 1.141 92 F CA -1.099 56.976 58.000 0.124 0.000 0.939 92 F CB 1.669 40.751 39.000 0.137 0.000 1.325 92 F HN 0.392 nan 8.300 nan 0.000 0.453 93 T N 0.218 114.913 114.554 0.235 0.000 2.863 93 T HA 0.718 5.065 4.350 -0.004 0.000 0.285 93 T C -1.028 173.834 174.700 0.271 0.000 1.009 93 T CA -0.546 61.636 62.100 0.137 0.000 0.989 93 T CB 1.851 70.766 68.868 0.078 0.000 1.004 93 T HN 1.011 nan 8.240 nan 0.000 0.455 94 M N 3.855 123.592 119.600 0.228 0.000 2.267 94 M HA 0.512 4.990 4.480 -0.004 0.000 0.289 94 M C -1.844 174.540 176.300 0.140 0.000 1.043 94 M CA -1.129 54.319 55.300 0.247 0.000 0.928 94 M CB 1.477 34.310 32.600 0.388 0.000 1.613 94 M HN 0.586 nan 8.290 nan 0.000 0.450 95 L N 3.081 124.361 121.223 0.096 0.000 2.371 95 L HA 0.350 4.688 4.340 -0.004 0.000 0.272 95 L C 0.312 177.218 176.870 0.060 0.000 1.124 95 L CA 0.107 54.985 54.840 0.062 0.000 0.816 95 L CB 1.126 43.206 42.059 0.035 0.000 1.129 95 L HN 0.829 nan 8.230 nan 0.000 0.448 96 E N 1.313 121.543 120.200 0.050 0.000 2.366 96 E HA -0.007 4.341 4.350 -0.004 0.000 0.266 96 E C 0.586 177.204 176.600 0.031 0.000 1.015 96 E CA -0.463 55.962 56.400 0.042 0.000 0.906 96 E CB 1.032 30.754 29.700 0.037 0.000 0.979 96 E HN 0.668 nan 8.360 nan 0.000 0.443 97 c N 4.473 123.090 118.600 0.028 0.000 2.453 97 c HA -0.086 4.482 4.570 -0.004 0.000 0.277 97 c C 2.096 176.195 174.090 0.014 0.000 1.262 97 c CA 0.272 56.612 56.329 0.019 0.000 1.718 97 c CB -0.703 41.818 42.510 0.018 0.000 2.031 97 c HN 0.753 nan 8.230 nan 0.000 0.480 98 L N 1.615 122.847 121.223 0.015 0.000 2.675 98 L HA -0.010 4.328 4.340 -0.004 0.000 0.238 98 L C 2.022 178.898 176.870 0.011 0.000 1.155 98 L CA 0.978 55.825 54.840 0.011 0.000 0.881 98 L CB -0.602 41.464 42.059 0.011 0.000 1.008 98 L HN 0.539 nan 8.230 nan 0.000 0.443 99 S N -1.384 114.324 115.700 0.012 0.000 2.540 99 S HA 0.234 4.702 4.470 -0.004 0.000 0.222 99 S C 0.514 175.119 174.600 0.008 0.000 1.008 99 S CA -0.490 57.716 58.200 0.011 0.000 0.939 99 S CB 0.113 63.322 63.200 0.015 0.000 0.865 99 S HN 0.205 nan 8.310 nan 0.000 0.499 100 L N 2.725 123.952 121.223 0.006 0.000 2.312 100 L HA 0.549 4.886 4.340 -0.004 0.000 0.281 100 L C -2.516 174.354 176.870 -0.000 0.000 1.070 100 L CA -2.255 52.586 54.840 0.002 0.000 0.805 100 L CB 0.418 42.477 42.059 -0.000 0.000 1.174 100 L HN 0.028 nan 8.230 nan 0.000 0.434 101 P HA 0.282 nan 4.420 nan 0.000 0.275 101 P C 0.269 177.565 177.300 -0.006 0.000 1.228 101 P CA -0.239 62.859 63.100 -0.004 0.000 0.786 101 P CB 0.842 32.539 31.700 -0.005 0.000 0.927 102 R N -0.574 119.923 120.500 -0.006 0.000 3.953 102 R HA -0.096 4.241 4.340 -0.004 0.000 0.340 102 R C 0.621 176.916 176.300 -0.008 0.000 1.195 102 R CA 1.228 57.323 56.100 -0.007 0.000 0.929 102 R CB -2.809 27.485 30.300 -0.009 0.000 1.402 102 R HN 0.916 nan 8.270 nan 0.000 0.540 103 A N 0.072 122.889 122.820 -0.006 0.000 2.401 103 A HA 0.732 5.050 4.320 -0.004 0.000 0.259 103 A C 1.366 178.947 177.584 -0.005 0.000 1.103 103 A CA 0.384 52.417 52.037 -0.006 0.000 0.789 103 A CB 0.489 19.488 19.000 -0.003 0.000 1.035 103 A HN 1.801 nan 8.150 nan 0.000 0.491 104 G N -0.094 108.702 108.800 -0.006 0.000 2.641 104 G HA2 0.464 4.422 3.960 -0.004 0.000 0.239 104 G HA3 0.464 4.422 3.960 -0.004 0.000 0.239 104 G C 1.055 175.952 174.900 -0.004 0.000 1.402 104 G CA 0.285 45.381 45.100 -0.006 0.000 1.046 104 G HN 1.149 nan 8.290 nan 0.000 0.565 105 R N -0.875 119.622 120.500 -0.004 0.000 2.189 105 R HA 0.110 4.447 4.340 -0.004 0.000 0.218 105 R C 2.566 178.864 176.300 -0.004 0.000 1.074 105 R CA 1.942 58.040 56.100 -0.003 0.000 0.991 105 R CB -1.221 29.078 30.300 -0.003 0.000 0.883 105 R HN 0.393 nan 8.270 nan 0.000 0.457 106 S N -0.528 115.167 115.700 -0.008 0.000 2.474 106 S HA -0.016 4.451 4.470 -0.004 0.000 0.235 106 S C 1.061 175.655 174.600 -0.010 0.000 0.997 106 S CA 0.457 58.649 58.200 -0.013 0.000 0.949 106 S CB -0.902 62.286 63.200 -0.020 0.000 0.766 106 S HN 0.744 nan 8.310 nan 0.000 0.517 107 c N 4.228 122.825 118.600 -0.005 0.000 2.633 107 c HA 0.224 4.791 4.570 -0.004 0.000 0.415 107 c C 0.209 174.304 174.090 0.007 0.000 1.393 107 c CA -0.293 56.036 56.329 -0.001 0.000 1.700 107 c CB -0.878 41.633 42.510 0.002 0.000 2.541 107 c HN 0.224 nan 8.230 nan 0.000 0.603 108 K N 4.377 124.785 120.400 0.014 0.000 2.267 108 K HA 0.331 4.648 4.320 -0.004 0.000 0.246 108 K C -0.094 176.536 176.600 0.049 0.000 0.954 108 K CA -0.383 55.921 56.287 0.028 0.000 0.824 108 K CB 1.550 34.068 32.500 0.030 0.000 1.167 108 K HN 0.662 nan 8.250 nan 0.000 0.431 109 E N 0.707 120.944 120.200 0.060 0.000 2.609 109 E HA 0.066 4.414 4.350 -0.004 0.000 0.208 109 E C -0.587 176.085 176.600 0.121 0.000 1.013 109 E CA -0.131 56.325 56.400 0.094 0.000 1.093 109 E CB 0.773 30.520 29.700 0.079 0.000 1.129 109 E HN 0.661 nan 8.360 nan 0.000 0.450 110 T N -2.292 112.327 114.554 0.109 0.000 2.816 110 T HA 0.679 5.027 4.350 -0.004 0.000 0.299 110 T C -0.780 174.010 174.700 0.150 0.000 1.230 110 T CA -1.006 61.134 62.100 0.068 0.000 1.007 110 T CB 1.364 70.221 68.868 -0.019 0.000 1.289 110 T HN 0.093 nan 8.240 nan 0.000 0.508 111 F N -1.460 118.480 119.950 -0.016 0.000 2.662 111 F HA 0.846 5.371 4.527 -0.005 0.000 0.312 111 F C -1.050 174.745 175.800 -0.009 0.000 1.113 111 F CA -1.061 56.944 58.000 0.008 0.000 0.951 111 F CB 1.253 40.291 39.000 0.064 0.000 1.344 111 F HN 0.704 nan 8.300 nan 0.000 0.462 112 T N 1.584 116.203 114.554 0.108 0.000 2.885 112 T HA 0.730 5.078 4.350 -0.004 0.000 0.285 112 T C -1.029 173.667 174.700 -0.007 0.000 1.019 112 T CA -0.734 61.310 62.100 -0.092 0.000 1.010 112 T CB 2.006 70.783 68.868 -0.151 0.000 1.022 112 T HN 0.608 nan 8.240 nan 0.000 0.466 113 V N 2.482 122.255 119.914 -0.236 0.000 2.680 113 V HA 0.748 4.866 4.120 -0.004 0.000 0.309 113 V C -1.192 174.690 176.094 -0.354 0.000 1.052 113 V CA -0.765 61.427 62.300 -0.180 0.000 0.908 113 V CB 1.520 33.265 31.823 -0.129 0.000 1.001 113 V HN 0.843 nan 8.190 nan 0.000 0.431 114 F N 2.595 122.588 119.950 0.071 0.000 2.643 114 F HA 0.752 5.276 4.527 -0.005 0.000 0.314 114 F C -0.613 175.384 175.800 0.328 0.000 1.096 114 F CA -0.811 57.322 58.000 0.220 0.000 0.953 114 F CB 1.987 41.180 39.000 0.322 0.000 1.345 114 F HN 0.595 nan 8.300 nan 0.000 0.468 115 Y N -0.153 120.406 120.300 0.431 0.000 2.605 115 Y HA 0.777 5.324 4.550 -0.004 0.000 0.343 115 Y C -2.099 174.046 175.900 0.409 0.000 1.036 115 Y CA -2.222 56.105 58.100 0.378 0.000 1.065 115 Y CB 1.438 39.977 38.460 0.131 0.000 1.288 115 Y HN 0.586 nan 8.280 nan 0.000 0.481 116 Y N 1.104 121.575 120.300 0.285 0.000 2.354 116 Y HA 0.471 5.019 4.550 -0.003 0.000 0.330 116 Y C -1.273 174.807 175.900 0.299 0.000 1.011 116 Y CA -0.966 57.128 58.100 -0.011 0.000 1.099 116 Y CB 1.718 39.930 38.460 -0.414 0.000 1.179 116 Y HN 0.826 nan 8.280 nan 0.000 0.442 117 E N 3.528 123.593 120.200 -0.224 0.000 2.283 117 E HA 0.672 5.019 4.350 -0.004 0.000 0.271 117 E C -0.805 175.556 176.600 -0.399 0.000 1.031 117 E CA -0.813 55.528 56.400 -0.099 0.000 0.868 117 E CB 1.608 31.292 29.700 -0.026 0.000 1.094 117 E HN 0.608 nan 8.360 nan 0.000 0.401 118 S N 0.320 116.034 115.700 0.023 0.000 2.596 118 S HA 0.222 4.689 4.470 -0.004 0.000 0.270 118 S C -0.187 174.552 174.600 0.232 0.000 1.155 118 S CA -0.896 57.344 58.200 0.066 0.000 0.827 118 S CB 1.539 64.883 63.200 0.240 0.000 1.130 118 S HN 0.455 nan 8.310 nan 0.000 0.467 119 D N 0.776 121.253 120.400 0.129 0.000 2.277 119 D HA 0.299 4.936 4.640 -0.004 0.000 0.208 119 D C 0.787 177.184 176.300 0.162 0.000 0.962 119 D CA 1.307 55.396 54.000 0.149 0.000 0.865 119 D CB 0.309 41.141 40.800 0.053 0.000 0.939 119 D HN 0.769 nan 8.370 nan 0.000 0.510 120 A N 0.135 122.919 122.820 -0.060 0.000 2.532 120 A HA 0.319 4.636 4.320 -0.004 0.000 0.290 120 A C -1.022 175.995 177.584 -0.944 0.000 1.143 120 A CA -0.607 51.102 52.037 -0.547 0.000 0.728 120 A CB 1.632 20.423 19.000 -0.348 0.000 1.317 120 A HN -0.171 nan 8.150 nan 0.000 0.414 121 D N 1.425 120.928 120.400 -1.495 0.000 2.545 121 D HA 0.205 4.843 4.640 -0.004 0.000 0.227 121 D C 1.064 177.171 176.300 -0.322 0.000 1.150 121 D CA 0.883 54.272 54.000 -1.017 0.000 1.046 121 D CB -0.153 40.168 40.800 -0.799 0.000 1.098 121 D HN 0.504 nan 8.370 nan 0.000 0.502 122 T N -0.665 113.810 114.554 -0.131 0.000 3.132 122 T HA 0.503 4.851 4.350 -0.004 0.000 0.274 122 T C 0.696 175.354 174.700 -0.069 0.000 1.011 122 T CA -0.389 61.660 62.100 -0.085 0.000 0.899 122 T CB 0.285 69.105 68.868 -0.080 0.000 1.089 122 T HN 0.235 nan 8.240 nan 0.000 0.543 123 A N 2.102 124.897 122.820 -0.043 0.000 2.388 123 A HA 0.634 4.951 4.320 -0.004 0.000 0.257 123 A C 0.869 178.350 177.584 -0.173 0.000 1.095 123 A CA -0.186 51.679 52.037 -0.287 0.000 0.791 123 A CB 0.261 18.814 19.000 -0.745 0.000 1.029 123 A HN 0.657 nan 8.150 nan 0.000 0.489 124 T N -1.897 112.539 114.554 -0.197 0.000 2.804 124 T HA 0.627 4.974 4.350 -0.004 0.000 0.272 124 T C 1.118 175.813 174.700 -0.007 0.000 0.986 124 T CA 0.052 62.107 62.100 -0.074 0.000 0.999 124 T CB 1.061 69.891 68.868 -0.065 0.000 1.307 124 T HN 1.216 nan 8.240 nan 0.000 0.586 125 A N -0.393 122.484 122.820 0.094 0.000 2.121 125 A HA 0.294 4.612 4.320 -0.004 0.000 0.218 125 A C 1.854 179.626 177.584 0.313 0.000 1.154 125 A CA 0.810 52.988 52.037 0.235 0.000 0.679 125 A CB -0.879 18.243 19.000 0.202 0.000 0.795 125 A HN 0.714 nan 8.150 nan 0.000 0.458 126 L N -0.691 120.602 121.223 0.116 0.000 2.966 126 L HA 0.177 4.515 4.340 -0.004 0.000 0.262 126 L C 0.357 177.110 176.870 -0.195 0.000 1.165 126 L CA 0.402 55.278 54.840 0.060 0.000 0.978 126 L CB 0.676 42.761 42.059 0.044 0.000 1.337 126 L HN 0.377 nan 8.230 nan 0.000 0.563 127 T N -2.405 111.958 114.554 -0.319 0.000 2.893 127 T HA 0.581 4.928 4.350 -0.004 0.000 0.293 127 T C -2.889 171.393 174.700 -0.696 0.000 1.027 127 T CA -1.933 59.891 62.100 -0.460 0.000 0.988 127 T CB 2.795 71.486 68.868 -0.296 0.000 1.043 127 T HN -0.259 nan 8.240 nan 0.000 0.461 128 P HA 0.396 nan 4.420 nan 0.000 0.279 128 P C -0.113 176.690 177.300 -0.828 0.000 1.282 128 P CA -0.494 62.135 63.100 -0.786 0.000 0.788 128 P CB 0.185 31.300 31.700 -0.975 0.000 1.139 129 A N 0.051 122.530 122.820 -0.568 0.000 2.573 129 A HA -0.034 4.284 4.320 -0.004 0.000 0.250 129 A C -0.332 176.946 177.584 -0.511 0.000 1.049 129 A CA -0.056 51.714 52.037 -0.445 0.000 0.767 129 A CB -1.109 17.734 19.000 -0.261 0.000 0.965 129 A HN 0.436 nan 8.150 nan 0.000 0.514 130 W N 3.566 124.473 121.300 -0.655 0.000 2.081 130 W HA 0.509 5.169 4.660 0.001 0.000 0.433 130 W C 0.415 176.384 176.519 -0.917 0.000 0.876 130 W CA 0.028 56.689 57.345 -1.141 0.000 1.631 130 W CB -0.270 28.338 29.460 -1.419 0.000 1.757 130 W HN 0.685 nan 8.180 nan 0.000 0.298 131 M N -0.713 118.587 119.600 -0.499 0.000 2.660 131 M HA 0.267 4.744 4.480 -0.004 0.000 0.281 131 M C -0.814 175.443 176.300 -0.072 0.000 1.131 131 M CA -1.003 54.242 55.300 -0.092 0.000 0.858 131 M CB 1.487 34.100 32.600 0.021 0.000 1.732 131 M HN 0.069 nan 8.290 nan 0.000 0.516 132 E N 1.976 122.199 120.200 0.038 0.000 2.502 132 E HA 0.007 4.355 4.350 -0.004 0.000 0.261 132 E C -0.387 176.271 176.600 0.097 0.000 0.974 132 E CA 0.794 57.287 56.400 0.156 0.000 0.936 132 E CB 0.313 30.220 29.700 0.346 0.000 0.926 132 E HN 0.740 nan 8.360 nan 0.000 0.459 133 N N 3.694 122.440 118.700 0.077 0.000 2.456 133 N HA -0.139 4.598 4.740 -0.004 0.000 0.297 133 N C -2.174 173.301 175.510 -0.058 0.000 1.441 133 N CA 0.378 53.427 53.050 -0.001 0.000 0.649 133 N CB 0.353 38.844 38.487 0.007 0.000 0.983 133 N HN 0.372 nan 8.380 nan 0.000 0.488 134 P HA -0.061 nan 4.420 nan 0.000 0.241 134 P C -0.289 176.903 177.300 -0.180 0.000 1.191 134 P CA 0.788 63.801 63.100 -0.145 0.000 0.771 134 P CB 0.048 31.632 31.700 -0.193 0.000 0.929 135 Y N 0.785 121.004 120.300 -0.135 0.000 2.346 135 Y HA 0.172 4.721 4.550 -0.003 0.000 0.330 135 Y C 1.420 177.367 175.900 0.079 0.000 1.178 135 Y CA -0.110 57.943 58.100 -0.079 0.000 1.331 135 Y CB 0.310 38.563 38.460 -0.344 0.000 1.253 135 Y HN -0.202 nan 8.280 nan 0.000 0.529 136 I N 4.089 124.750 120.570 0.152 0.000 2.330 136 I HA 0.219 4.387 4.170 -0.004 0.000 0.289 136 I C -0.031 176.216 176.117 0.216 0.000 1.001 136 I CA -1.022 60.266 61.300 -0.020 0.000 1.193 136 I CB 1.105 38.689 38.000 -0.693 0.000 1.345 136 I HN 0.444 nan 8.210 nan 0.000 0.461 137 K N 4.660 125.173 120.400 0.189 0.000 2.412 137 K HA 0.147 4.465 4.320 -0.004 0.000 0.284 137 K C 0.490 177.036 176.600 -0.091 0.000 1.046 137 K CA -0.109 56.067 56.287 -0.185 0.000 0.999 137 K CB 1.126 33.540 32.500 -0.143 0.000 0.941 137 K HN 0.517 nan 8.250 nan 0.000 0.474 138 V N 3.052 122.878 119.914 -0.147 0.000 2.326 138 V HA 0.005 4.122 4.120 -0.004 0.000 0.237 138 V C 0.401 176.417 176.094 -0.129 0.000 1.044 138 V CA 1.011 63.275 62.300 -0.059 0.000 1.035 138 V CB -0.189 31.610 31.823 -0.040 0.000 0.675 138 V HN 0.872 nan 8.190 nan 0.000 0.470 139 D N -1.996 118.282 120.400 -0.202 0.000 2.694 139 D HA 0.412 5.049 4.640 -0.004 0.000 0.260 139 D C -0.903 175.252 176.300 -0.242 0.000 1.250 139 D CA -0.098 53.792 54.000 -0.184 0.000 0.763 139 D CB 1.783 42.502 40.800 -0.135 0.000 1.311 139 D HN 0.355 nan 8.370 nan 0.000 0.420 140 T N -1.213 113.216 114.554 -0.207 0.000 2.829 140 T HA 0.671 5.018 4.350 -0.004 0.000 0.282 140 T C -0.347 174.191 174.700 -0.269 0.000 0.990 140 T CA -0.646 61.312 62.100 -0.237 0.000 1.028 140 T CB 1.117 69.891 68.868 -0.157 0.000 0.951 140 T HN 0.105 nan 8.240 nan 0.000 0.460 141 V N 2.393 122.030 119.914 -0.462 0.000 2.409 141 V HA 0.740 4.857 4.120 -0.004 0.000 0.291 141 V C 0.411 176.289 176.094 -0.360 0.000 1.020 141 V CA -0.859 61.144 62.300 -0.496 0.000 0.848 141 V CB 0.875 32.124 31.823 -0.957 0.000 0.990 141 V HN 1.292 nan 8.190 nan 0.000 0.430 142 A N 3.908 126.669 122.820 -0.098 0.000 2.299 142 A HA 0.968 5.286 4.320 -0.004 0.000 0.332 142 A C 0.056 177.741 177.584 0.167 0.000 1.131 142 A CA -0.413 51.637 52.037 0.021 0.000 0.844 142 A CB 1.447 20.447 19.000 0.001 0.000 1.251 142 A HN 1.250 nan 8.150 nan 0.000 0.486 143 A N -0.212 122.725 122.820 0.194 0.000 2.276 143 A HA 0.599 4.916 4.320 -0.004 0.000 0.316 143 A C 0.873 178.461 177.584 0.007 0.000 1.229 143 A CA 0.415 52.569 52.037 0.195 0.000 0.851 143 A CB 0.162 19.314 19.000 0.254 0.000 1.165 143 A HN 1.357 nan 8.150 nan 0.000 0.513 144 E N 1.431 121.563 120.200 -0.114 0.000 2.150 144 E HA -0.053 4.295 4.350 -0.004 0.000 0.193 144 E C 0.476 176.716 176.600 -0.600 0.000 0.985 144 E CA 1.432 57.614 56.400 -0.364 0.000 0.814 144 E CB -0.340 29.078 29.700 -0.469 0.000 0.752 144 E HN 0.805 nan 8.360 nan 0.000 0.466 145 H N -1.605 117.463 119.070 -0.004 0.000 2.600 145 H HA 0.604 5.158 4.556 -0.005 0.000 0.357 145 H C -0.772 174.562 175.328 0.010 0.000 1.106 145 H CA -0.947 55.097 56.048 -0.007 0.000 1.193 145 H CB 1.490 31.234 29.762 -0.030 0.000 1.594 145 H HN 0.160 nan 8.280 nan 0.000 0.526 146 L N 1.651 122.953 121.223 0.133 0.000 2.331 146 L HA 0.425 4.763 4.340 -0.004 0.000 0.275 146 L C 0.436 177.354 176.870 0.080 0.000 1.022 146 L CA -0.637 54.261 54.840 0.097 0.000 0.812 146 L CB 1.905 44.009 42.059 0.076 0.000 1.257 146 L HN 0.475 nan 8.230 nan 0.000 0.435 147 T N 1.786 116.380 114.554 0.067 0.000 2.859 147 T HA 0.563 4.910 4.350 -0.004 0.000 0.281 147 T C -0.353 174.370 174.700 0.037 0.000 1.005 147 T CA -0.617 61.511 62.100 0.046 0.000 1.025 147 T CB 1.191 70.085 68.868 0.043 0.000 0.977 147 T HN 0.450 nan 8.240 nan 0.000 0.458 148 R N 2.058 122.573 120.500 0.026 0.000 2.599 148 R HA 0.611 4.948 4.340 -0.004 0.000 0.295 148 R C -0.651 175.657 176.300 0.013 0.000 0.963 148 R CA -0.978 55.134 56.100 0.020 0.000 0.883 148 R CB 2.001 32.313 30.300 0.019 0.000 1.171 148 R HN 0.442 nan 8.270 nan 0.000 0.450 149 K N 2.310 122.716 120.400 0.010 0.000 2.426 149 K HA 0.465 4.782 4.320 -0.004 0.000 0.251 149 K C -0.740 175.861 176.600 0.003 0.000 0.941 149 K CA -0.995 55.295 56.287 0.005 0.000 0.808 149 K CB 3.080 35.583 32.500 0.004 0.000 1.265 149 K HN 0.293 nan 8.250 nan 0.000 0.432 150 R N 2.075 122.575 120.500 0.001 0.000 2.360 150 R HA 0.299 4.636 4.340 -0.004 0.000 0.318 150 R C -2.594 173.704 176.300 -0.003 0.000 0.950 150 R CA -2.004 54.095 56.100 -0.001 0.000 0.837 150 R CB 1.395 31.695 30.300 -0.000 0.000 1.165 150 R HN 0.283 nan 8.270 nan 0.000 0.458 151 P HA -0.093 nan 4.420 nan 0.000 0.259 151 P C 0.661 177.957 177.300 -0.006 0.000 1.163 151 P CA 1.304 64.400 63.100 -0.006 0.000 0.760 151 P CB 0.599 32.295 31.700 -0.007 0.000 0.762 152 G N 2.771 111.567 108.800 -0.007 0.000 2.245 152 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.264 152 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.264 152 G C 0.910 175.807 174.900 -0.005 0.000 0.985 152 G CA 0.612 45.708 45.100 -0.007 0.000 0.625 152 G HN 0.723 nan 8.290 nan 0.000 0.536 153 A N -0.675 122.143 122.820 -0.004 0.000 1.993 153 A HA 0.716 5.034 4.320 -0.004 0.000 0.202 153 A C 0.741 178.323 177.584 -0.003 0.000 1.461 153 A CA 1.772 53.807 52.037 -0.003 0.000 0.824 153 A CB 0.523 19.522 19.000 -0.003 0.000 1.024 153 A HN 0.993 nan 8.150 nan 0.000 0.507 154 E N -1.847 118.352 120.200 -0.002 0.000 2.388 154 E HA 0.561 4.908 4.350 -0.004 0.000 0.282 154 E C -1.811 174.789 176.600 -0.000 0.000 1.026 154 E CA -0.299 56.100 56.400 -0.002 0.000 0.820 154 E CB 1.743 31.442 29.700 -0.001 0.000 1.226 154 E HN 0.675 nan 8.360 nan 0.000 0.432 155 A N 1.411 124.231 122.820 -0.000 0.000 2.572 155 A HA 0.789 5.107 4.320 -0.004 0.000 0.295 155 A C -0.987 176.597 177.584 0.000 0.000 1.072 155 A CA -0.385 51.652 52.037 0.001 0.000 0.691 155 A CB 1.895 20.897 19.000 0.002 0.000 1.291 155 A HN 0.532 nan 8.150 nan 0.000 0.404 156 T N -1.054 113.502 114.554 0.003 0.000 2.876 156 T HA 0.922 5.270 4.350 -0.004 0.000 0.289 156 T C -0.006 174.695 174.700 0.003 0.000 1.014 156 T CA -0.192 61.908 62.100 0.000 0.000 0.986 156 T CB 1.743 70.613 68.868 0.002 0.000 1.021 156 T HN 2.383 nan 8.240 nan 0.000 0.458 157 G N 0.305 109.101 108.800 -0.007 0.000 2.328 157 G HA2 0.507 4.464 3.960 -0.004 0.000 0.295 157 G HA3 0.507 4.464 3.960 -0.004 0.000 0.295 157 G C -1.793 173.085 174.900 -0.036 0.000 1.413 157 G CA -0.416 44.680 45.100 -0.006 0.000 0.817 157 G HN 0.856 nan 8.290 nan 0.000 0.546 158 K N -0.624 119.750 120.400 -0.044 0.000 2.469 158 K HA 0.744 5.061 4.320 -0.004 0.000 0.254 158 K C -0.504 176.068 176.600 -0.048 0.000 0.939 158 K CA -0.486 55.748 56.287 -0.088 0.000 0.812 158 K CB 1.518 33.871 32.500 -0.246 0.000 1.301 158 K HN 1.187 nan 8.250 nan 0.000 0.433 159 V N 4.274 124.156 119.914 -0.054 0.000 2.637 159 V HA 0.216 4.333 4.120 -0.004 0.000 0.296 159 V C 0.534 176.570 176.094 -0.097 0.000 1.046 159 V CA -0.412 61.849 62.300 -0.066 0.000 1.066 159 V CB 0.698 32.502 31.823 -0.033 0.000 0.968 159 V HN 0.857 nan 8.190 nan 0.000 0.483 160 N N 3.151 121.687 118.700 -0.274 0.000 2.529 160 N HA 0.382 5.119 4.740 -0.004 0.000 0.278 160 N C -0.729 174.623 175.510 -0.263 0.000 1.146 160 N CA -0.194 52.617 53.050 -0.398 0.000 0.980 160 N CB 1.933 39.767 38.487 -1.087 0.000 1.124 160 N HN 0.403 nan 8.380 nan 0.000 0.458 161 V N 1.743 121.622 119.914 -0.058 0.000 2.487 161 V HA 0.398 4.515 4.120 -0.004 0.000 0.298 161 V C -0.089 176.101 176.094 0.159 0.000 1.028 161 V CA -0.717 61.635 62.300 0.086 0.000 0.860 161 V CB 1.671 33.551 31.823 0.095 0.000 0.991 161 V HN 0.549 nan 8.190 nan 0.000 0.427 162 K N 2.063 122.627 120.400 0.274 0.000 2.482 162 K HA 0.704 5.022 4.320 -0.004 0.000 0.251 162 K C -0.893 175.856 176.600 0.249 0.000 0.936 162 K CA -0.160 56.284 56.287 0.262 0.000 0.791 162 K CB 2.199 34.905 32.500 0.344 0.000 1.213 162 K HN 0.708 nan 8.250 nan 0.000 0.428 163 T N 4.508 119.173 114.554 0.185 0.000 2.791 163 T HA 0.477 4.824 4.350 -0.004 0.000 0.288 163 T C -0.425 174.322 174.700 0.080 0.000 0.999 163 T CA -0.605 61.597 62.100 0.171 0.000 0.952 163 T CB 0.271 69.271 68.868 0.219 0.000 0.938 163 T HN 0.339 nan 8.240 nan 0.000 0.444 164 L N 2.549 123.798 121.223 0.043 0.000 2.387 164 L HA 0.750 5.087 4.340 -0.004 0.000 0.266 164 L C 0.286 177.063 176.870 -0.155 0.000 1.059 164 L CA -1.105 53.710 54.840 -0.042 0.000 0.801 164 L CB 1.241 43.287 42.059 -0.022 0.000 1.223 164 L HN 0.373 nan 8.230 nan 0.000 0.456 165 R N 1.121 121.497 120.500 -0.208 0.000 2.807 165 R HA 0.822 5.159 4.340 -0.004 0.000 0.276 165 R C -1.761 174.389 176.300 -0.251 0.000 0.979 165 R CA -0.548 55.362 56.100 -0.317 0.000 0.928 165 R CB 1.803 31.881 30.300 -0.370 0.000 1.191 165 R HN 0.527 nan 8.270 nan 0.000 0.471 166 L N 2.204 123.245 121.223 -0.302 0.000 2.565 166 L HA 0.819 5.156 4.340 -0.004 0.000 0.261 166 L C -0.796 175.801 176.870 -0.455 0.000 0.932 166 L CA 0.434 55.012 54.840 -0.437 0.000 0.878 166 L CB 2.075 43.730 42.059 -0.672 0.000 1.333 166 L HN 0.824 nan 8.230 nan 0.000 0.409 167 G N 3.314 111.866 108.800 -0.414 0.000 2.315 167 G HA2 0.094 4.051 3.960 -0.004 0.000 0.296 167 G HA3 0.094 4.051 3.960 -0.004 0.000 0.296 167 G C -3.214 171.566 174.900 -0.199 0.000 1.289 167 G CA -0.642 44.199 45.100 -0.432 0.000 0.996 167 G HN 0.567 nan 8.290 nan 0.000 0.487 168 P HA 0.531 nan 4.420 nan 0.000 0.268 168 P C -0.276 176.807 177.300 -0.361 0.000 1.205 168 P CA -0.180 62.570 63.100 -0.584 0.000 0.771 168 P CB 0.527 32.020 31.700 -0.344 0.000 0.858 169 L N 1.448 122.426 121.223 -0.407 0.000 2.322 169 L HA 0.297 4.634 4.340 -0.004 0.000 0.279 169 L C 1.169 177.923 176.870 -0.193 0.000 1.036 169 L CA 0.109 54.782 54.840 -0.277 0.000 0.807 169 L CB 1.428 43.279 42.059 -0.347 0.000 1.226 169 L HN 0.371 nan 8.230 nan 0.000 0.433 170 S N -0.083 115.542 115.700 -0.124 0.000 2.599 170 S HA 0.211 4.679 4.470 -0.004 0.000 0.236 170 S C 0.510 175.072 174.600 -0.063 0.000 1.077 170 S CA -0.054 58.093 58.200 -0.089 0.000 0.906 170 S CB 0.459 63.618 63.200 -0.069 0.000 0.804 170 S HN 0.461 nan 8.310 nan 0.000 0.497 171 K N 0.997 121.369 120.400 -0.047 0.000 2.209 171 K HA 0.570 4.888 4.320 -0.004 0.000 0.238 171 K C 1.191 177.793 176.600 0.003 0.000 1.028 171 K CA 0.081 56.363 56.287 -0.007 0.000 0.935 171 K CB 0.410 32.916 32.500 0.009 0.000 1.162 171 K HN 0.117 nan 8.250 nan 0.000 0.485 172 A N 0.520 123.383 122.820 0.071 0.000 1.972 172 A HA 0.012 4.329 4.320 -0.004 0.000 0.219 172 A C 0.960 178.452 177.584 -0.152 0.000 1.169 172 A CA 1.909 53.985 52.037 0.066 0.000 0.635 172 A CB -0.314 18.852 19.000 0.276 0.000 0.810 172 A HN 0.761 nan 8.150 nan 0.000 0.446 173 G N -2.780 105.934 108.800 -0.143 0.000 2.606 173 G HA2 0.567 4.525 3.960 -0.004 0.000 0.300 173 G HA3 0.567 4.525 3.960 -0.004 0.000 0.300 173 G C -0.910 173.858 174.900 -0.221 0.000 1.360 173 G CA -0.161 44.558 45.100 -0.634 0.000 0.783 173 G HN 0.956 nan 8.290 nan 0.000 0.484 174 F N -1.951 117.633 119.950 -0.610 0.000 2.741 174 F HA 0.838 5.362 4.527 -0.005 0.000 0.313 174 F C -2.140 173.464 175.800 -0.327 0.000 1.153 174 F CA -1.971 55.879 58.000 -0.251 0.000 0.931 174 F CB 1.182 40.131 39.000 -0.086 0.000 1.335 174 F HN 0.546 nan 8.300 nan 0.000 0.460 175 Y N 1.264 121.750 120.300 0.311 0.000 2.536 175 Y HA 0.732 5.279 4.550 -0.004 0.000 0.347 175 Y C -1.171 174.971 175.900 0.403 0.000 1.000 175 Y CA -1.309 56.897 58.100 0.177 0.000 1.051 175 Y CB 2.078 40.666 38.460 0.213 0.000 1.259 175 Y HN 0.740 nan 8.280 nan 0.000 0.468 176 L N 2.106 123.536 121.223 0.345 0.000 2.341 176 L HA 0.919 5.257 4.340 -0.004 0.000 0.278 176 L C -0.736 176.156 176.870 0.036 0.000 1.005 176 L CA -0.435 54.540 54.840 0.225 0.000 0.818 176 L CB 1.308 43.418 42.059 0.085 0.000 1.259 176 L HN 0.784 nan 8.230 nan 0.000 0.418 177 A N 3.770 126.618 122.820 0.047 0.000 2.423 177 A HA 0.855 5.172 4.320 -0.004 0.000 0.304 177 A C -1.612 175.876 177.584 -0.160 0.000 1.104 177 A CA -0.422 51.658 52.037 0.071 0.000 0.757 177 A CB 0.973 20.128 19.000 0.259 0.000 1.313 177 A HN 0.512 nan 8.150 nan 0.000 0.423 178 F N 0.432 120.490 119.950 0.179 0.000 2.493 178 F HA 0.522 5.046 4.527 -0.005 0.000 0.329 178 F C 0.305 176.153 175.800 0.081 0.000 1.126 178 F CA -0.255 57.812 58.000 0.113 0.000 0.937 178 F CB 2.279 41.163 39.000 -0.192 0.000 1.146 178 F HN 0.631 nan 8.300 nan 0.000 0.442 179 Q N 3.299 123.197 119.800 0.164 0.000 2.348 179 Q HA 0.293 4.630 4.340 -0.004 0.000 0.265 179 Q C -1.750 174.297 176.000 0.078 0.000 0.998 179 Q CA -0.729 54.916 55.803 -0.262 0.000 0.831 179 Q CB 1.796 30.017 28.738 -0.863 0.000 1.251 179 Q HN 0.752 nan 8.270 nan 0.000 0.456 180 D N 2.757 123.252 120.400 0.158 0.000 2.168 180 D HA 0.140 4.777 4.640 -0.004 0.000 0.246 180 D C -0.222 176.056 176.300 -0.037 0.000 1.050 180 D CA -0.065 54.009 54.000 0.123 0.000 0.857 180 D CB 1.358 42.191 40.800 0.055 0.000 1.169 180 D HN 0.572 nan 8.370 nan 0.000 0.453 181 Q N 1.886 121.669 119.800 -0.029 0.000 2.118 181 Q HA 0.346 4.683 4.340 -0.004 0.000 0.219 181 Q C 0.311 176.281 176.000 -0.050 0.000 0.794 181 Q CA -0.120 55.646 55.803 -0.062 0.000 1.035 181 Q CB 1.514 30.231 28.738 -0.035 0.000 1.177 181 Q HN 0.721 nan 8.270 nan 0.000 0.478 182 G N -0.144 108.632 108.800 -0.039 0.000 3.268 182 G HA2 0.047 4.004 3.960 -0.004 0.000 0.220 182 G HA3 0.047 4.004 3.960 -0.004 0.000 0.220 182 G C -0.065 174.821 174.900 -0.023 0.000 0.942 182 G CA -0.152 44.929 45.100 -0.031 0.000 0.918 182 G HN 0.308 nan 8.290 nan 0.000 0.658 183 A N -0.581 122.223 122.820 -0.026 0.000 2.271 183 A HA 0.688 5.005 4.320 -0.004 0.000 0.288 183 A C 0.415 177.954 177.584 -0.075 0.000 1.094 183 A CA 0.094 52.122 52.037 -0.015 0.000 0.828 183 A CB 1.234 20.259 19.000 0.041 0.000 1.091 183 A HN 1.281 nan 8.150 nan 0.000 0.493 184 c N 3.441 122.018 118.600 -0.039 0.000 2.317 184 c HA 0.724 5.291 4.570 -0.004 0.000 0.306 184 c C -0.309 173.768 174.090 -0.022 0.000 1.087 184 c CA -0.525 55.769 56.329 -0.058 0.000 1.529 184 c CB -2.000 40.492 42.510 -0.030 0.000 1.880 184 c HN 0.747 nan 8.230 nan 0.000 0.417 185 M N 4.254 123.807 119.600 -0.077 0.000 2.446 185 M HA 0.833 5.310 4.480 -0.004 0.000 0.294 185 M C -0.828 175.461 176.300 -0.018 0.000 1.158 185 M CA -0.402 54.893 55.300 -0.007 0.000 0.899 185 M CB 1.945 34.537 32.600 -0.013 0.000 1.687 185 M HN 0.414 nan 8.290 nan 0.000 0.455 186 A N 2.909 125.777 122.820 0.080 0.000 2.288 186 A HA 0.737 5.054 4.320 -0.004 0.000 0.320 186 A C -1.190 176.487 177.584 0.155 0.000 1.217 186 A CA -0.692 51.402 52.037 0.096 0.000 0.840 186 A CB 1.068 20.111 19.000 0.073 0.000 1.179 186 A HN 0.920 nan 8.150 nan 0.000 0.504 187 L N 4.296 125.608 121.223 0.149 0.000 2.282 187 L HA 0.348 4.685 4.340 -0.004 0.000 0.287 187 L C 0.511 177.444 176.870 0.105 0.000 1.075 187 L CA 0.001 54.904 54.840 0.105 0.000 0.839 187 L CB 0.106 42.117 42.059 -0.078 0.000 1.219 187 L HN 0.782 nan 8.230 nan 0.000 0.434 188 L N 2.896 124.200 121.223 0.135 0.000 2.179 188 L HA 0.155 4.492 4.340 -0.004 0.000 0.208 188 L C 0.648 177.572 176.870 0.090 0.000 1.096 188 L CA 0.711 55.606 54.840 0.091 0.000 0.779 188 L CB -0.522 41.592 42.059 0.091 0.000 0.922 188 L HN 0.827 nan 8.230 nan 0.000 0.443 189 S N -0.848 114.939 115.700 0.146 0.000 2.597 189 S HA 0.544 5.011 4.470 -0.004 0.000 0.274 189 S C -1.367 173.398 174.600 0.276 0.000 1.132 189 S CA -0.967 57.338 58.200 0.175 0.000 0.835 189 S CB 2.059 65.348 63.200 0.148 0.000 1.092 189 S HN 0.015 nan 8.310 nan 0.000 0.457 190 L N 1.555 122.983 121.223 0.342 0.000 2.410 190 L HA 0.673 5.011 4.340 -0.004 0.000 0.270 190 L C -1.158 175.988 176.870 0.459 0.000 0.983 190 L CA -0.111 54.998 54.840 0.447 0.000 0.822 190 L CB 1.949 44.367 42.059 0.598 0.000 1.285 190 L HN 1.061 nan 8.230 nan 0.000 0.409 191 H N 5.756 125.025 119.070 0.333 0.000 2.800 191 H HA 0.518 5.071 4.556 -0.005 0.000 0.322 191 H C -1.639 173.925 175.328 0.393 0.000 0.979 191 H CA -0.867 55.382 56.048 0.335 0.000 1.277 191 H CB 1.203 31.141 29.762 0.293 0.000 1.484 191 H HN 0.665 nan 8.280 nan 0.000 0.512 192 L N 6.936 128.402 121.223 0.405 0.000 2.307 192 L HA 0.424 4.761 4.340 -0.004 0.000 0.282 192 L C -0.821 176.206 176.870 0.261 0.000 1.051 192 L CA -0.761 54.217 54.840 0.229 0.000 0.804 192 L CB 0.857 43.076 42.059 0.266 0.000 1.197 192 L HN 0.532 nan 8.230 nan 0.000 0.431 193 F N 1.596 121.560 119.950 0.023 0.000 2.741 193 F HA 0.680 5.204 4.527 -0.005 0.000 0.313 193 F C -1.335 174.537 175.800 0.120 0.000 1.153 193 F CA -1.409 56.590 58.000 -0.003 0.000 0.931 193 F CB 1.246 40.106 39.000 -0.234 0.000 1.335 193 F HN 0.365 nan 8.300 nan 0.000 0.460 194 Y N -0.601 119.785 120.300 0.144 0.000 2.576 194 Y HA 0.750 5.297 4.550 -0.005 0.000 0.346 194 Y C -1.545 174.415 175.900 0.101 0.000 1.018 194 Y CA -1.734 56.401 58.100 0.058 0.000 1.050 194 Y CB 1.802 40.296 38.460 0.056 0.000 1.280 194 Y HN 0.620 nan 8.280 nan 0.000 0.474 195 K N 3.370 123.837 120.400 0.111 0.000 2.240 195 K HA 0.324 4.641 4.320 -0.004 0.000 0.271 195 K C -0.669 176.045 176.600 0.192 0.000 1.018 195 K CA -0.843 55.362 56.287 -0.137 0.000 0.874 195 K CB 1.745 33.863 32.500 -0.636 0.000 1.098 195 K HN 0.679 nan 8.250 nan 0.000 0.458 196 K N 0.000 120.518 120.400 0.197 0.000 2.780 196 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 196 K CA 0.000 56.488 56.287 0.336 0.000 0.838 196 K CB 0.000 32.629 32.500 0.215 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543