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 2fsa_1_B DATA FIRST_RESID 7 DATA SEQUENCE TKLYCICKTP YDESKFYIGC DRCQNWYHGR CVGILQSEAE LIDEYVCPQC DATA SEQUENCE QSTEDAXTVL TPLTEKDYEG LKRVLRSLQA HKXAWPFLEP VDPNDAPDYY DATA SEQUENCE GVIKEPXDLA TXEERVQRRY YEKLTEFVAD XTKIFDNCRY YNPSDSPFYQ DATA SEQUENCE CAEVLESFFV QKLKGFK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.686 174.700 -0.023 0.000 1.109 7 T CA 0.000 62.107 62.100 0.012 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 K N 1.613 121.979 120.400 -0.057 0.000 2.355 8 K HA 0.544 4.865 4.320 0.002 0.000 0.270 8 K C -0.361 176.071 176.600 -0.280 0.000 1.003 8 K CA -0.144 56.016 56.287 -0.212 0.000 0.957 8 K CB 0.799 33.098 32.500 -0.335 0.000 0.939 8 K HN 0.319 nan 8.250 nan 0.000 0.482 9 L N 3.278 124.293 121.223 -0.347 0.000 2.317 9 L HA 0.424 4.765 4.340 0.002 0.000 0.281 9 L C -0.698 175.920 176.870 -0.420 0.000 1.024 9 L CA -0.884 53.820 54.840 -0.225 0.000 0.810 9 L CB 0.501 42.504 42.059 -0.092 0.000 1.240 9 L HN 0.519 nan 8.230 nan 0.000 0.427 10 Y N 0.332 120.612 120.300 -0.034 0.000 2.659 10 Y HA 0.570 5.122 4.550 0.004 0.000 0.333 10 Y C 0.548 176.369 175.900 -0.131 0.000 1.064 10 Y CA -0.669 57.367 58.100 -0.106 0.000 1.141 10 Y CB 1.428 39.817 38.460 -0.119 0.000 1.316 10 Y HN 0.776 nan 8.280 nan 0.000 0.509 11 C N 0.284 119.494 119.300 -0.150 0.000 0.168 11 C HA -0.266 4.195 4.460 0.002 0.000 0.017 11 C C 1.793 176.804 174.990 0.036 0.000 0.171 11 C CA -0.408 58.495 59.018 -0.191 0.000 0.499 11 C CB -1.151 26.579 27.740 -0.017 0.000 3.212 11 C HN 0.887 nan 8.230 nan 0.000 1.118 12 I N 1.529 122.245 120.570 0.243 0.000 2.361 12 I HA -0.174 3.997 4.170 0.002 0.000 0.251 12 I C 2.130 178.343 176.117 0.159 0.000 1.133 12 I CA 2.204 63.642 61.300 0.230 0.000 1.413 12 I CB -0.401 37.751 38.000 0.254 0.000 1.073 12 I HN 0.909 nan 8.210 nan 0.000 0.424 13 C N -0.405 119.004 119.300 0.180 0.000 2.539 13 C HA 0.128 4.589 4.460 0.002 0.000 0.271 13 C C 1.056 176.123 174.990 0.128 0.000 1.412 13 C CA -0.914 58.198 59.018 0.157 0.000 1.729 13 C CB -1.147 26.713 27.740 0.199 0.000 1.739 13 C HN 0.406 nan 8.230 nan 0.000 0.570 14 K N 2.238 122.702 120.400 0.107 0.000 3.653 14 K HA -0.156 4.165 4.320 0.002 0.000 0.275 14 K C 0.172 176.827 176.600 0.092 0.000 0.962 14 K CA 1.685 58.014 56.287 0.069 0.000 0.773 14 K CB -2.374 30.153 32.500 0.044 0.000 1.463 14 K HN 0.941 nan 8.250 nan 0.000 0.450 15 T N -2.545 112.099 114.554 0.150 0.000 2.924 15 T HA 0.683 5.034 4.350 0.002 0.000 0.291 15 T C -2.771 172.062 174.700 0.221 0.000 1.045 15 T CA -2.383 59.823 62.100 0.178 0.000 1.015 15 T CB 2.910 71.921 68.868 0.238 0.000 1.103 15 T HN -0.191 nan 8.240 nan 0.000 0.496 16 P HA 0.145 nan 4.420 nan 0.000 0.270 16 P C -0.974 176.500 177.300 0.291 0.000 1.223 16 P CA -0.462 62.771 63.100 0.222 0.000 0.785 16 P CB 0.083 31.865 31.700 0.137 0.000 0.923 17 Y N 1.825 122.218 120.300 0.155 0.000 2.632 17 Y HA 0.096 4.647 4.550 0.001 0.000 0.329 17 Y C 0.127 176.065 175.900 0.064 0.000 1.174 17 Y CA 0.163 58.233 58.100 -0.049 0.000 1.469 17 Y CB -0.091 38.183 38.460 -0.309 0.000 1.242 17 Y HN 0.238 nan 8.280 nan 0.000 0.540 18 D N 5.482 125.616 120.400 -0.444 0.000 2.441 18 D HA 0.074 4.715 4.640 0.002 0.000 0.231 18 D C 0.764 176.642 176.300 -0.703 0.000 1.073 18 D CA -0.285 53.483 54.000 -0.385 0.000 0.850 18 D CB 1.183 41.955 40.800 -0.046 0.000 1.062 18 D HN 0.821 nan 8.370 nan 0.000 0.524 19 E N 1.984 121.727 120.200 -0.761 0.000 2.219 19 E HA -0.208 4.143 4.350 0.002 0.000 0.198 19 E C 1.362 177.872 176.600 -0.150 0.000 0.998 19 E CA 1.724 57.862 56.400 -0.437 0.000 0.818 19 E CB 0.114 29.733 29.700 -0.134 0.000 0.741 19 E HN 0.359 nan 8.360 nan 0.000 0.477 20 S N -1.620 114.006 115.700 -0.123 0.000 2.558 20 S HA 0.139 4.610 4.470 0.002 0.000 0.217 20 S C 0.586 175.174 174.600 -0.020 0.000 0.975 20 S CA -0.344 57.828 58.200 -0.047 0.000 0.912 20 S CB 0.214 63.386 63.200 -0.047 0.000 0.776 20 S HN -0.078 nan 8.310 nan 0.000 0.526 21 K N 1.307 121.688 120.400 -0.032 0.000 2.095 21 K HA 0.519 4.840 4.320 0.002 0.000 0.252 21 K C -0.835 175.777 176.600 0.021 0.000 0.977 21 K CA -1.075 55.182 56.287 -0.050 0.000 0.900 21 K CB 0.434 32.826 32.500 -0.180 0.000 1.060 21 K HN 0.240 nan 8.250 nan 0.000 0.449 22 F N 2.450 122.327 119.950 -0.121 0.000 2.410 22 F HA 0.346 4.875 4.527 0.003 0.000 0.348 22 F C -1.029 174.706 175.800 -0.108 0.000 1.106 22 F CA -0.207 57.774 58.000 -0.031 0.000 1.163 22 F CB 0.253 39.243 39.000 -0.017 0.000 1.129 22 F HN 0.389 nan 8.300 nan 0.000 0.516 23 Y N 6.196 126.100 120.300 -0.659 0.000 2.536 23 Y HA 0.611 5.161 4.550 0.000 0.000 0.347 23 Y C -0.641 174.909 175.900 -0.584 0.000 1.000 23 Y CA -1.067 56.765 58.100 -0.445 0.000 1.051 23 Y CB 1.955 40.378 38.460 -0.061 0.000 1.259 23 Y HN 0.592 nan 8.280 nan 0.000 0.468 24 I N 1.209 121.747 120.570 -0.053 0.000 2.533 24 I HA 0.734 4.905 4.170 0.002 0.000 0.290 24 I C -0.456 175.642 176.117 -0.031 0.000 1.056 24 I CA -0.482 60.755 61.300 -0.104 0.000 1.057 24 I CB 1.501 39.281 38.000 -0.367 0.000 1.240 24 I HN 0.741 nan 8.210 nan 0.000 0.423 25 G N 5.819 114.353 108.800 -0.445 0.000 2.348 25 G HA2 0.387 4.348 3.960 0.002 0.000 0.312 25 G HA3 0.387 4.348 3.960 0.002 0.000 0.312 25 G C -0.892 173.876 174.900 -0.221 0.000 1.126 25 G CA -0.412 44.145 45.100 -0.906 0.000 0.865 25 G HN 0.732 nan 8.290 nan 0.000 0.474 26 C N 2.624 121.876 119.300 -0.080 0.000 2.415 26 C HA 0.301 4.762 4.460 0.002 0.000 0.369 26 C C 1.314 176.235 174.990 -0.116 0.000 1.279 26 C CA -0.656 58.351 59.018 -0.017 0.000 1.886 26 C CB -0.084 27.662 27.740 0.009 0.000 2.468 26 C HN 0.822 nan 8.230 nan 0.000 0.553 27 D N 2.968 123.306 120.400 -0.104 0.000 2.277 27 D HA -0.050 4.591 4.640 0.002 0.000 0.208 27 D C 1.874 178.127 176.300 -0.079 0.000 0.962 27 D CA 0.908 54.854 54.000 -0.089 0.000 0.865 27 D CB 0.145 40.907 40.800 -0.063 0.000 0.939 27 D HN 0.631 nan 8.370 nan 0.000 0.510 28 R N 0.600 121.046 120.500 -0.090 0.000 2.055 28 R HA -0.016 4.325 4.340 0.002 0.000 0.226 28 R C 2.542 178.814 176.300 -0.046 0.000 1.135 28 R CA 0.936 56.994 56.100 -0.070 0.000 0.959 28 R CB -1.056 29.192 30.300 -0.087 0.000 0.854 28 R HN 0.333 nan 8.270 nan 0.000 0.431 29 C N -0.368 118.911 119.300 -0.035 0.000 2.780 29 C HA 0.282 4.743 4.460 0.002 0.000 0.267 29 C C 0.602 175.588 174.990 -0.007 0.000 1.266 29 C CA -0.429 58.586 59.018 -0.005 0.000 1.709 29 C CB 0.286 28.046 27.740 0.033 0.000 1.975 29 C HN 0.424 nan 8.230 nan 0.000 0.582 30 Q N 0.940 120.713 119.800 -0.045 0.000 2.460 30 Q HA -0.200 4.141 4.340 0.002 0.000 0.248 30 Q C -0.370 175.571 176.000 -0.098 0.000 0.847 30 Q CA 1.416 57.164 55.803 -0.092 0.000 1.214 30 Q CB -2.262 26.459 28.738 -0.028 0.000 1.523 30 Q HN 0.871 nan 8.270 nan 0.000 0.602 31 N N -0.528 118.151 118.700 -0.036 0.000 2.463 31 N HA 0.437 5.178 4.740 0.002 0.000 0.270 31 N C -0.983 174.433 175.510 -0.157 0.000 1.205 31 N CA -0.003 53.046 53.050 -0.002 0.000 0.974 31 N CB 0.532 39.014 38.487 -0.007 0.000 1.197 31 N HN 0.114 nan 8.380 nan 0.000 0.504 32 W N 1.132 122.377 121.300 -0.091 0.000 2.606 32 W HA 0.447 5.109 4.660 0.003 0.000 0.332 32 W C -0.886 175.458 176.519 -0.291 0.000 1.052 32 W CA -0.322 56.958 57.345 -0.108 0.000 1.223 32 W CB 0.856 30.116 29.460 -0.334 0.000 1.383 32 W HN 0.304 nan 8.180 nan 0.000 0.524 33 Y N 0.371 120.870 120.300 0.331 0.000 2.499 33 Y HA 0.330 4.878 4.550 -0.003 0.000 0.347 33 Y C 0.004 175.952 175.900 0.080 0.000 0.987 33 Y CA -1.552 56.669 58.100 0.202 0.000 1.044 33 Y CB 1.260 39.816 38.460 0.160 0.000 1.245 33 Y HN 0.331 nan 8.280 nan 0.000 0.461 34 H N 0.497 119.663 119.070 0.161 0.000 2.803 34 H HA 0.145 4.702 4.556 0.002 0.000 0.330 34 H C 1.182 176.509 175.328 -0.001 0.000 1.057 34 H CA 0.597 56.558 56.048 -0.144 0.000 1.458 34 H CB 1.151 30.838 29.762 -0.124 0.000 1.470 34 H HN 1.029 nan 8.280 nan 0.000 0.560 35 G N 2.960 111.831 108.800 0.120 0.000 2.513 35 G HA2 -0.361 3.600 3.960 0.002 0.000 0.219 35 G HA3 -0.361 3.600 3.960 0.002 0.000 0.219 35 G C 1.682 176.686 174.900 0.174 0.000 1.160 35 G CA 0.923 46.164 45.100 0.234 0.000 0.767 35 G HN 0.631 nan 8.290 nan 0.000 0.571 36 R N -0.578 120.012 120.500 0.150 0.000 2.096 36 R HA -0.066 4.275 4.340 0.002 0.000 0.235 36 R C 2.546 178.908 176.300 0.103 0.000 1.127 36 R CA 1.508 57.664 56.100 0.094 0.000 0.968 36 R CB -0.548 29.778 30.300 0.044 0.000 0.861 36 R HN 0.399 nan 8.270 nan 0.000 0.440 37 C N -0.198 119.193 119.300 0.151 0.000 2.432 37 C HA -0.020 4.441 4.460 0.002 0.000 0.280 37 C C 2.069 177.154 174.990 0.159 0.000 1.353 37 C CA 0.689 59.810 59.018 0.173 0.000 1.766 37 C CB -0.364 27.537 27.740 0.268 0.000 1.924 37 C HN 0.551 nan 8.230 nan 0.000 0.509 38 V N -1.739 118.266 119.914 0.152 0.000 3.319 38 V HA 0.544 4.665 4.120 0.002 0.000 0.317 38 V C 1.164 177.315 176.094 0.097 0.000 1.411 38 V CA 0.543 62.914 62.300 0.118 0.000 1.112 38 V CB -0.965 30.931 31.823 0.122 0.000 1.031 38 V HN 0.509 nan 8.190 nan 0.000 0.448 39 G N 1.544 110.395 108.800 0.085 0.000 2.249 39 G HA2 -0.197 3.764 3.960 0.002 0.000 0.273 39 G HA3 -0.197 3.764 3.960 0.002 0.000 0.273 39 G C -0.212 174.725 174.900 0.061 0.000 1.036 39 G CA 0.564 45.704 45.100 0.066 0.000 0.824 39 G HN 0.513 nan 8.290 nan 0.000 0.504 40 I N 0.747 121.355 120.570 0.064 0.000 2.382 40 I HA 0.401 4.572 4.170 0.002 0.000 0.286 40 I C 0.911 177.076 176.117 0.079 0.000 1.002 40 I CA -1.229 60.102 61.300 0.051 0.000 1.135 40 I CB 1.238 39.224 38.000 -0.023 0.000 1.288 40 I HN 0.012 nan 8.210 nan 0.000 0.448 41 L N 5.616 126.857 121.223 0.031 0.000 2.436 41 L HA 0.212 4.553 4.340 0.002 0.000 0.265 41 L C 1.669 178.491 176.870 -0.080 0.000 1.168 41 L CA -0.300 54.529 54.840 -0.019 0.000 0.815 41 L CB 0.500 42.540 42.059 -0.032 0.000 1.109 41 L HN 0.568 nan 8.230 nan 0.000 0.462 42 Q N 0.767 120.412 119.800 -0.258 0.000 2.226 42 Q HA -0.163 4.178 4.340 0.002 0.000 0.204 42 Q C 2.106 177.959 176.000 -0.245 0.000 0.975 42 Q CA 1.633 57.127 55.803 -0.516 0.000 0.866 42 Q CB -0.061 28.219 28.738 -0.763 0.000 0.915 42 Q HN 0.906 nan 8.270 nan 0.000 0.440 43 S N 0.516 116.126 115.700 -0.149 0.000 2.406 43 S HA -0.137 4.334 4.470 0.002 0.000 0.228 43 S C 1.628 176.201 174.600 -0.045 0.000 1.020 43 S CA 0.884 59.033 58.200 -0.085 0.000 0.965 43 S CB -0.053 63.108 63.200 -0.064 0.000 0.798 43 S HN 0.348 nan 8.310 nan 0.000 0.488 44 E N 1.784 121.965 120.200 -0.033 0.000 2.051 44 E HA 0.118 4.469 4.350 0.002 0.000 0.189 44 E C 2.481 179.091 176.600 0.017 0.000 0.979 44 E CA 0.787 57.187 56.400 -0.001 0.000 0.803 44 E CB -0.421 29.285 29.700 0.009 0.000 0.761 44 E HN 0.652 nan 8.360 nan 0.000 0.451 45 A N 1.619 124.457 122.820 0.030 0.000 1.978 45 A HA -0.264 4.057 4.320 0.002 0.000 0.220 45 A C 1.987 179.618 177.584 0.078 0.000 1.170 45 A CA 1.619 53.703 52.037 0.078 0.000 0.636 45 A CB -0.509 18.634 19.000 0.238 0.000 0.810 45 A HN 0.261 nan 8.150 nan 0.000 0.448 46 E N -0.535 119.691 120.200 0.044 0.000 2.516 46 E HA 0.014 4.365 4.350 0.002 0.000 0.199 46 E C 0.994 177.614 176.600 0.034 0.000 1.069 46 E CA 0.280 56.704 56.400 0.040 0.000 0.876 46 E CB -0.106 29.598 29.700 0.006 0.000 0.843 46 E HN 0.667 nan 8.360 nan 0.000 0.530 47 L N 1.247 122.489 121.223 0.031 0.000 2.766 47 L HA 0.306 4.647 4.340 0.002 0.000 0.242 47 L C 0.557 177.449 176.870 0.037 0.000 1.136 47 L CA -0.277 54.579 54.840 0.028 0.000 0.933 47 L CB 0.271 42.341 42.059 0.019 0.000 1.241 47 L HN 0.146 nan 8.230 nan 0.000 0.522 48 I N -4.403 116.197 120.570 0.050 0.000 2.530 48 I HA 0.440 4.611 4.170 0.002 0.000 0.297 48 I C -0.383 175.770 176.117 0.061 0.000 1.011 48 I CA -0.548 60.787 61.300 0.059 0.000 1.107 48 I CB 1.888 39.939 38.000 0.086 0.000 1.285 48 I HN -0.152 nan 8.210 nan 0.000 0.436 49 D N 2.428 122.859 120.400 0.051 0.000 2.366 49 D HA 0.081 4.722 4.640 0.002 0.000 0.205 49 D C 0.071 176.399 176.300 0.047 0.000 1.022 49 D CA 0.688 54.715 54.000 0.045 0.000 0.868 49 D CB 0.529 41.348 40.800 0.031 0.000 0.953 49 D HN 0.744 nan 8.370 nan 0.000 0.514 50 E N -0.268 119.966 120.200 0.057 0.000 2.308 50 E HA 0.318 4.669 4.350 0.002 0.000 0.275 50 E C -1.812 174.852 176.600 0.107 0.000 0.890 50 E CA -0.933 55.498 56.400 0.052 0.000 0.754 50 E CB 1.528 31.235 29.700 0.012 0.000 1.207 50 E HN -0.062 nan 8.360 nan 0.000 0.426 51 Y N 3.348 123.616 120.300 -0.054 0.000 2.442 51 Y HA 0.537 5.090 4.550 0.004 0.000 0.344 51 Y C -1.803 174.042 175.900 -0.091 0.000 0.976 51 Y CA -0.713 57.348 58.100 -0.065 0.000 1.040 51 Y CB 1.719 40.141 38.460 -0.064 0.000 1.228 51 Y HN 0.306 nan 8.280 nan 0.000 0.451 52 V N 6.185 125.513 119.914 -0.976 0.000 2.407 52 V HA 0.274 4.395 4.120 0.002 0.000 0.291 52 V C 0.109 175.510 176.094 -1.155 0.000 1.018 52 V CA -1.149 60.680 62.300 -0.785 0.000 0.842 52 V CB 0.667 32.248 31.823 -0.403 0.000 0.996 52 V HN 1.077 nan 8.190 nan 0.000 0.426 53 C N 4.596 123.353 119.300 -0.905 0.000 2.745 53 C HA 0.299 4.760 4.460 0.002 0.000 0.387 53 C C -0.511 174.221 174.990 -0.431 0.000 1.312 53 C CA -0.737 57.837 59.018 -0.740 0.000 2.204 53 C CB 0.341 27.556 27.740 -0.876 0.000 2.686 53 C HN 0.702 nan 8.230 nan 0.000 0.705 54 P HA -0.175 nan 4.420 nan 0.000 0.215 54 P C 1.880 179.112 177.300 -0.114 0.000 1.157 54 P CA 1.906 64.916 63.100 -0.150 0.000 0.874 54 P CB -0.135 31.518 31.700 -0.079 0.000 0.790 55 Q N -1.280 118.462 119.800 -0.097 0.000 2.079 55 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 55 Q C 1.956 177.919 176.000 -0.062 0.000 0.974 55 Q CA 1.704 57.481 55.803 -0.043 0.000 0.840 55 Q CB -0.580 28.166 28.738 0.013 0.000 0.898 55 Q HN 0.168 nan 8.270 nan 0.000 0.430 56 C N 0.279 119.520 119.300 -0.099 0.000 2.435 56 C HA -0.089 4.372 4.460 0.002 0.000 0.279 56 C C 2.596 177.520 174.990 -0.110 0.000 1.321 56 C CA 0.894 59.852 59.018 -0.100 0.000 1.752 56 C CB -0.693 26.969 27.740 -0.129 0.000 1.959 56 C HN 0.598 nan 8.230 nan 0.000 0.500 57 Q N 1.039 120.754 119.800 -0.141 0.000 2.119 57 Q HA -0.118 4.223 4.340 0.002 0.000 0.201 57 Q C 2.348 178.301 176.000 -0.078 0.000 0.972 57 Q CA 2.018 57.748 55.803 -0.122 0.000 0.847 57 Q CB -0.548 28.105 28.738 -0.142 0.000 0.903 57 Q HN 0.576 nan 8.270 nan 0.000 0.433 58 S N -1.429 114.232 115.700 -0.066 0.000 2.368 58 S HA -0.129 4.342 4.470 0.002 0.000 0.224 58 S C 1.779 176.358 174.600 -0.035 0.000 1.029 58 S CA 1.682 59.857 58.200 -0.042 0.000 0.988 58 S CB -0.457 62.724 63.200 -0.031 0.000 0.838 58 S HN 0.603 nan 8.310 nan 0.000 0.462 59 T N 1.887 116.419 114.554 -0.037 0.000 2.821 59 T HA -0.034 4.317 4.350 0.002 0.000 0.267 59 T C 1.660 176.342 174.700 -0.031 0.000 1.046 59 T CA 1.334 63.416 62.100 -0.029 0.000 1.139 59 T CB -0.315 68.537 68.868 -0.028 0.000 0.871 59 T HN 0.527 nan 8.240 nan 0.000 0.454 60 E N 0.756 120.930 120.200 -0.043 0.000 2.110 60 E HA -0.141 4.210 4.350 0.002 0.000 0.193 60 E C 1.920 178.500 176.600 -0.033 0.000 0.988 60 E CA 0.984 57.359 56.400 -0.042 0.000 0.804 60 E CB -0.055 29.611 29.700 -0.058 0.000 0.745 60 E HN 0.433 nan 8.360 nan 0.000 0.458 61 D N 0.645 121.024 120.400 -0.034 0.000 2.178 61 D HA -0.039 4.602 4.640 0.002 0.000 0.202 61 D C 0.852 177.141 176.300 -0.017 0.000 0.974 61 D CA 0.613 54.597 54.000 -0.027 0.000 0.841 61 D CB -0.106 40.676 40.800 -0.030 0.000 0.953 61 D HN 0.081 nan 8.370 nan 0.000 0.478 65 V N 0.912 120.841 119.914 0.025 0.000 3.461 65 V HA 0.499 4.620 4.120 0.002 0.000 0.267 65 V C 1.873 177.986 176.094 0.032 0.000 1.186 65 V CA 0.668 62.985 62.300 0.028 0.000 1.154 65 V CB -0.839 30.995 31.823 0.020 0.000 0.802 65 V HN 0.535 nan 8.190 nan 0.000 0.474 66 L N 0.845 122.084 121.223 0.027 0.000 2.575 66 L HA 0.238 4.579 4.340 0.002 0.000 0.228 66 L C 1.496 178.384 176.870 0.030 0.000 1.075 66 L CA 0.632 55.488 54.840 0.027 0.000 0.867 66 L CB -0.176 41.894 42.059 0.018 0.000 1.097 66 L HN 0.461 nan 8.230 nan 0.000 0.485 67 T N -1.479 113.093 114.554 0.030 0.000 2.856 67 T HA 0.251 4.602 4.350 0.002 0.000 0.306 67 T C -2.416 172.312 174.700 0.046 0.000 1.062 67 T CA -1.357 60.761 62.100 0.030 0.000 1.083 67 T CB 0.335 69.216 68.868 0.021 0.000 0.984 67 T HN -0.181 nan 8.240 nan 0.000 0.542 68 P HA 0.198 nan 4.420 nan 0.000 0.268 68 P C -0.461 176.892 177.300 0.088 0.000 1.205 68 P CA -0.305 62.833 63.100 0.064 0.000 0.771 68 P CB 0.283 32.010 31.700 0.045 0.000 0.858 69 L N 2.674 123.982 121.223 0.141 0.000 2.313 69 L HA 0.222 4.563 4.340 0.002 0.000 0.282 69 L C 1.345 178.333 176.870 0.197 0.000 1.092 69 L CA -0.233 54.726 54.840 0.198 0.000 0.831 69 L CB 0.325 42.575 42.059 0.318 0.000 1.159 69 L HN 0.465 nan 8.230 nan 0.000 0.442 70 T N -1.450 113.190 114.554 0.143 0.000 2.824 70 T HA 0.161 4.512 4.350 0.002 0.000 0.277 70 T C 1.003 175.789 174.700 0.142 0.000 0.975 70 T CA -0.808 61.350 62.100 0.097 0.000 0.966 70 T CB 1.408 70.299 68.868 0.039 0.000 1.054 70 T HN 0.466 nan 8.240 nan 0.000 0.533 71 E N 0.373 120.618 120.200 0.076 0.000 2.110 71 E HA -0.093 4.258 4.350 0.002 0.000 0.193 71 E C 2.027 178.689 176.600 0.103 0.000 0.988 71 E CA 1.194 57.641 56.400 0.079 0.000 0.804 71 E CB -0.149 29.566 29.700 0.025 0.000 0.745 71 E HN 0.659 nan 8.360 nan 0.000 0.458 72 K N 0.529 120.958 120.400 0.049 0.000 2.097 72 K HA -0.118 4.203 4.320 0.002 0.000 0.205 72 K C 1.733 178.328 176.600 -0.007 0.000 1.050 72 K CA 1.106 57.397 56.287 0.006 0.000 0.938 72 K CB 0.021 32.495 32.500 -0.044 0.000 0.718 72 K HN 0.042 nan 8.250 nan 0.000 0.442 73 D N 0.203 120.612 120.400 0.015 0.000 2.117 73 D HA -0.173 4.468 4.640 0.002 0.000 0.197 73 D C 1.840 178.223 176.300 0.140 0.000 0.987 73 D CA 1.299 55.308 54.000 0.016 0.000 0.829 73 D CB -0.297 40.569 40.800 0.110 0.000 0.961 73 D HN 0.174 nan 8.370 nan 0.000 0.460 74 Y N 1.667 122.012 120.300 0.075 0.000 2.207 74 Y HA -0.150 4.400 4.550 0.001 0.000 0.287 74 Y C 2.345 178.296 175.900 0.085 0.000 1.156 74 Y CA 1.272 59.424 58.100 0.088 0.000 1.182 74 Y CB -0.058 38.451 38.460 0.082 0.000 0.979 74 Y HN 0.073 nan 8.280 nan 0.000 0.521 75 E N -1.228 119.086 120.200 0.191 0.000 2.106 75 E HA -0.155 4.196 4.350 0.002 0.000 0.192 75 E C 2.483 179.146 176.600 0.105 0.000 0.984 75 E CA 0.864 57.340 56.400 0.127 0.000 0.806 75 E CB -0.445 29.304 29.700 0.082 0.000 0.750 75 E HN 0.554 nan 8.360 nan 0.000 0.458 76 G N 1.294 110.154 108.800 0.101 0.000 2.408 76 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 76 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 76 G C 1.584 176.640 174.900 0.260 0.000 1.150 76 G CA 0.273 45.479 45.100 0.178 0.000 0.776 76 G HN 0.077 nan 8.290 nan 0.000 0.542 77 L N -0.063 121.226 121.223 0.109 0.000 2.083 77 L HA -0.057 4.284 4.340 0.002 0.000 0.209 77 L C 2.954 179.807 176.870 -0.028 0.000 1.083 77 L CA 1.192 55.887 54.840 -0.242 0.000 0.752 77 L CB -0.289 41.419 42.059 -0.585 0.000 0.899 77 L HN 0.207 nan 8.230 nan 0.000 0.433 78 K N -0.137 120.301 120.400 0.064 0.000 2.057 78 K HA -0.145 4.176 4.320 0.002 0.000 0.207 78 K C 2.233 178.910 176.600 0.129 0.000 1.049 78 K CA 1.136 57.496 56.287 0.121 0.000 0.931 78 K CB -0.130 32.448 32.500 0.131 0.000 0.714 78 K HN 0.276 nan 8.250 nan 0.000 0.440 79 R N 0.571 121.145 120.500 0.124 0.000 2.092 79 R HA -0.074 4.267 4.340 0.002 0.000 0.231 79 R C 2.326 178.722 176.300 0.161 0.000 1.119 79 R CA 0.991 57.170 56.100 0.132 0.000 0.970 79 R CB -0.382 29.990 30.300 0.120 0.000 0.864 79 R HN 0.009 nan 8.270 nan 0.000 0.440 80 V N 1.634 121.645 119.914 0.162 0.000 2.295 80 V HA -0.231 3.890 4.120 0.002 0.000 0.246 80 V C 2.346 178.601 176.094 0.268 0.000 1.049 80 V CA 1.624 64.047 62.300 0.205 0.000 1.024 80 V CB -0.388 31.522 31.823 0.145 0.000 0.648 80 V HN 0.288 nan 8.190 nan 0.000 0.447 81 L N -0.748 120.625 121.223 0.250 0.000 2.046 81 L HA -0.151 4.190 4.340 0.002 0.000 0.208 81 L C 2.872 179.853 176.870 0.184 0.000 1.077 81 L CA 1.372 56.343 54.840 0.219 0.000 0.747 81 L CB -0.593 41.586 42.059 0.200 0.000 0.896 81 L HN 0.234 nan 8.230 nan 0.000 0.432 82 R N -0.662 119.940 120.500 0.171 0.000 2.096 82 R HA -0.127 4.214 4.340 0.002 0.000 0.235 82 R C 2.504 178.910 176.300 0.176 0.000 1.127 82 R CA 1.461 57.651 56.100 0.150 0.000 0.968 82 R CB -0.805 29.572 30.300 0.130 0.000 0.861 82 R HN 0.269 nan 8.270 nan 0.000 0.440 83 S N 0.553 116.387 115.700 0.223 0.000 2.368 83 S HA -0.022 4.449 4.470 0.002 0.000 0.224 83 S C 1.923 176.725 174.600 0.338 0.000 1.029 83 S CA 0.617 58.994 58.200 0.293 0.000 0.988 83 S CB 0.047 63.463 63.200 0.359 0.000 0.838 83 S HN 0.112 nan 8.310 nan 0.000 0.462 84 L N 1.325 122.751 121.223 0.337 0.000 2.072 84 L HA -0.009 4.332 4.340 0.002 0.000 0.205 84 L C 2.551 179.535 176.870 0.190 0.000 1.079 84 L CA 1.590 56.599 54.840 0.282 0.000 0.752 84 L CB -1.591 40.619 42.059 0.251 0.000 0.906 84 L HN 0.483 nan 8.230 nan 0.000 0.436 85 Q N -0.516 119.382 119.800 0.164 0.000 2.291 85 Q HA -0.112 4.229 4.340 0.002 0.000 0.206 85 Q C 2.006 178.085 176.000 0.131 0.000 0.976 85 Q CA 1.390 57.274 55.803 0.135 0.000 0.875 85 Q CB -0.101 28.705 28.738 0.114 0.000 0.927 85 Q HN 0.500 nan 8.270 nan 0.000 0.450 86 A N -0.143 122.757 122.820 0.133 0.000 2.238 86 A HA -0.036 4.285 4.320 0.002 0.000 0.210 86 A C 0.520 178.146 177.584 0.071 0.000 1.179 86 A CA -0.197 51.898 52.037 0.098 0.000 0.827 86 A CB -0.085 18.970 19.000 0.091 0.000 0.856 86 A HN 0.265 nan 8.150 nan 0.000 0.488 87 H N 1.716 120.764 119.070 -0.037 0.000 2.848 87 H HA 0.157 4.714 4.556 0.002 0.000 0.341 87 H C 0.105 175.416 175.328 -0.029 0.000 1.060 87 H CA 0.512 56.474 56.048 -0.143 0.000 1.444 87 H CB 0.578 30.147 29.762 -0.321 0.000 1.446 87 H HN 0.279 nan 8.280 nan 0.000 0.583 91 W N 1.329 122.609 121.300 -0.033 0.000 2.313 91 W HA -0.088 4.573 4.660 0.003 0.000 0.293 91 W C -1.618 174.787 176.519 -0.189 0.000 1.216 91 W CA 2.008 59.300 57.345 -0.088 0.000 1.223 91 W CB -2.214 27.195 29.460 -0.085 0.000 1.138 91 W HN 0.349 nan 8.180 nan 0.000 0.535 92 P HA -0.030 nan 4.420 nan 0.000 0.236 92 P C 0.664 177.438 177.300 -0.878 0.000 1.177 92 P CA 1.139 63.538 63.100 -1.169 0.000 0.773 92 P CB -0.508 30.205 31.700 -1.646 0.000 0.878 93 F N -2.266 117.581 119.950 -0.172 0.000 2.661 93 F HA 0.276 4.805 4.527 0.003 0.000 0.306 93 F C 1.697 177.443 175.800 -0.091 0.000 1.094 93 F CA -0.225 57.693 58.000 -0.136 0.000 1.254 93 F CB -0.931 37.981 39.000 -0.147 0.000 1.040 93 F HN -0.239 nan 8.300 nan 0.000 0.562 94 L N -0.620 120.635 121.223 0.053 0.000 2.056 94 L HA -0.045 4.296 4.340 0.002 0.000 0.207 94 L C 0.832 177.724 176.870 0.036 0.000 1.078 94 L CA 1.358 56.235 54.840 0.061 0.000 0.749 94 L CB -0.179 41.923 42.059 0.072 0.000 0.901 94 L HN 0.026 nan 8.230 nan 0.000 0.433 95 E N -1.556 118.655 120.200 0.018 0.000 2.410 95 E HA 0.411 4.762 4.350 0.002 0.000 0.269 95 E C -2.385 174.212 176.600 -0.006 0.000 0.937 95 E CA -2.270 54.137 56.400 0.010 0.000 0.793 95 E CB 1.031 30.741 29.700 0.017 0.000 1.314 95 E HN -0.228 nan 8.360 nan 0.000 0.447 96 P HA 0.035 nan 4.420 nan 0.000 0.269 96 P C -0.261 177.042 177.300 0.005 0.000 1.209 96 P CA -0.192 62.932 63.100 0.040 0.000 0.776 96 P CB 0.437 32.190 31.700 0.087 0.000 0.876 97 V N 2.911 122.778 119.914 -0.079 0.000 2.673 97 V HA -0.035 4.086 4.120 0.002 0.000 0.303 97 V C 0.800 176.917 176.094 0.039 0.000 1.046 97 V CA 0.480 62.637 62.300 -0.239 0.000 1.126 97 V CB 0.176 31.469 31.823 -0.883 0.000 0.934 97 V HN 0.576 nan 8.190 nan 0.000 0.487 98 D N 6.153 126.550 120.400 -0.004 0.000 2.295 98 D HA 0.215 4.856 4.640 0.002 0.000 0.248 98 D C -1.633 174.728 176.300 0.101 0.000 1.154 98 D CA -1.913 52.124 54.000 0.061 0.000 0.857 98 D CB 2.056 42.871 40.800 0.026 0.000 1.117 98 D HN 0.216 nan 8.370 nan 0.000 0.468 99 P HA -0.122 nan 4.420 nan 0.000 0.216 99 P C 0.655 178.018 177.300 0.104 0.000 1.150 99 P CA 1.260 64.472 63.100 0.186 0.000 0.843 99 P CB 0.202 31.975 31.700 0.122 0.000 0.787 100 N N -1.118 117.621 118.700 0.066 0.000 2.381 100 N HA -0.108 4.633 4.740 0.002 0.000 0.182 100 N C 0.945 176.483 175.510 0.046 0.000 1.025 100 N CA 0.582 53.661 53.050 0.049 0.000 0.888 100 N CB -0.246 38.261 38.487 0.034 0.000 0.965 100 N HN 0.212 nan 8.380 nan 0.000 0.438 101 D N 0.248 120.672 120.400 0.040 0.000 2.301 101 D HA 0.085 4.726 4.640 0.002 0.000 0.206 101 D C 0.246 176.566 176.300 0.033 0.000 0.979 101 D CA 0.498 54.517 54.000 0.031 0.000 0.874 101 D CB 0.399 41.208 40.800 0.016 0.000 0.968 101 D HN 0.139 nan 8.370 nan 0.000 0.510 102 A N 1.119 123.961 122.820 0.036 0.000 2.984 102 A HA 0.438 4.759 4.320 0.002 0.000 0.320 102 A C -2.085 175.574 177.584 0.124 0.000 1.142 102 A CA -0.986 51.095 52.037 0.073 0.000 0.772 102 A CB 1.185 20.177 19.000 -0.012 0.000 1.195 102 A HN -0.212 nan 8.150 nan 0.000 0.459 103 P HA -0.203 nan 4.420 nan 0.000 0.217 103 P C 0.895 178.281 177.300 0.143 0.000 1.148 103 P CA 1.888 65.061 63.100 0.122 0.000 0.828 103 P CB 0.263 32.016 31.700 0.088 0.000 0.783 104 D N -2.715 117.780 120.400 0.159 0.000 2.350 104 D HA -0.112 4.529 4.640 0.002 0.000 0.213 104 D C 1.753 178.141 176.300 0.146 0.000 1.031 104 D CA -0.009 54.084 54.000 0.155 0.000 0.861 104 D CB -1.093 39.800 40.800 0.157 0.000 0.926 104 D HN 0.136 nan 8.370 nan 0.000 0.520 105 Y N 1.305 121.577 120.300 -0.046 0.000 2.053 105 Y HA -0.302 4.249 4.550 0.001 0.000 0.277 105 Y C 1.521 177.211 175.900 -0.351 0.000 1.159 105 Y CA 1.943 59.822 58.100 -0.368 0.000 1.125 105 Y CB -0.665 37.398 38.460 -0.662 0.000 0.969 105 Y HN -0.108 nan 8.280 nan 0.000 0.492 106 Y N -0.663 119.617 120.300 -0.034 0.000 2.574 106 Y HA 0.010 4.561 4.550 0.001 0.000 0.294 106 Y C 2.399 178.244 175.900 -0.092 0.000 1.142 106 Y CA 0.914 58.959 58.100 -0.091 0.000 1.314 106 Y CB -0.682 37.783 38.460 0.009 0.000 0.991 106 Y HN 0.217 nan 8.280 nan 0.000 0.555 107 G N -1.551 107.273 108.800 0.040 0.000 2.662 107 G HA2 -0.018 3.942 3.960 0.002 0.000 0.212 107 G HA3 -0.018 3.942 3.960 0.002 0.000 0.212 107 G C 1.445 176.342 174.900 -0.006 0.000 1.141 107 G CA 0.639 45.759 45.100 0.033 0.000 0.797 107 G HN 0.267 nan 8.290 nan 0.000 0.531 108 V N 1.163 121.046 119.914 -0.051 0.000 2.795 108 V HA 0.245 4.366 4.120 0.002 0.000 0.243 108 V C 0.655 176.696 176.094 -0.089 0.000 1.069 108 V CA 0.362 62.661 62.300 -0.001 0.000 1.089 108 V CB 0.151 32.045 31.823 0.118 0.000 0.756 108 V HN 0.115 nan 8.190 nan 0.000 0.471 109 I N 1.826 122.184 120.570 -0.353 0.000 2.291 109 I HA 0.284 4.455 4.170 0.002 0.000 0.290 109 I C 1.030 176.986 176.117 -0.268 0.000 1.050 109 I CA -0.163 60.884 61.300 -0.423 0.000 1.245 109 I CB 1.251 38.692 38.000 -0.933 0.000 1.405 109 I HN 0.178 nan 8.210 nan 0.000 0.478 110 K N 4.300 124.595 120.400 -0.175 0.000 2.155 110 K HA 0.004 4.324 4.320 0.002 0.000 0.203 110 K C 0.250 176.804 176.600 -0.077 0.000 1.052 110 K CA 0.971 57.197 56.287 -0.103 0.000 0.948 110 K CB 0.310 32.753 32.500 -0.095 0.000 0.728 110 K HN 0.549 nan 8.250 nan 0.000 0.448 111 E N 1.731 121.871 120.200 -0.101 0.000 3.037 111 E HA 0.179 4.530 4.350 0.002 0.000 0.220 111 E C -2.353 174.206 176.600 -0.070 0.000 1.142 111 E CA -1.550 54.809 56.400 -0.068 0.000 0.888 111 E CB 1.424 31.081 29.700 -0.071 0.000 1.329 111 E HN 0.110 nan 8.360 nan 0.000 0.409 115 L N 0.487 121.669 121.223 -0.069 0.000 2.131 115 L HA -0.086 4.255 4.340 0.002 0.000 0.210 115 L C 2.765 179.624 176.870 -0.018 0.000 1.092 115 L CA 1.946 56.749 54.840 -0.062 0.000 0.759 115 L CB -0.567 41.485 42.059 -0.012 0.000 0.903 115 L HN 0.636 nan 8.230 nan 0.000 0.435 116 A N -0.616 122.202 122.820 -0.002 0.000 1.898 116 A HA -0.064 4.257 4.320 0.002 0.000 0.216 116 A C 1.570 179.152 177.584 -0.004 0.000 1.181 116 A CA 1.268 53.311 52.037 0.010 0.000 0.620 116 A CB -0.637 18.370 19.000 0.013 0.000 0.819 116 A HN 0.341 nan 8.150 nan 0.000 0.442 120 E N 1.778 122.012 120.200 0.057 0.000 2.106 120 E HA -0.123 4.228 4.350 0.002 0.000 0.192 120 E C 1.816 178.431 176.600 0.025 0.000 0.984 120 E CA 1.113 57.531 56.400 0.031 0.000 0.806 120 E CB 0.069 29.761 29.700 -0.014 0.000 0.750 120 E HN 0.238 nan 8.360 nan 0.000 0.458 121 R N -0.101 120.386 120.500 -0.022 0.000 2.092 121 R HA -0.060 4.281 4.340 0.002 0.000 0.231 121 R C 2.529 178.911 176.300 0.135 0.000 1.119 121 R CA 1.125 57.155 56.100 -0.117 0.000 0.970 121 R CB -0.142 29.868 30.300 -0.482 0.000 0.864 121 R HN 0.062 nan 8.270 nan 0.000 0.440 122 V N 1.307 121.414 119.914 0.322 0.000 2.358 122 V HA -0.249 3.872 4.120 0.002 0.000 0.246 122 V C 2.226 178.592 176.094 0.454 0.000 1.047 122 V CA 1.690 64.282 62.300 0.486 0.000 1.035 122 V CB -0.454 31.593 31.823 0.373 0.000 0.658 122 V HN 0.359 nan 8.190 nan 0.000 0.452 123 Q N 0.331 120.288 119.800 0.261 0.000 2.135 123 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 123 Q C 2.108 178.189 176.000 0.136 0.000 0.981 123 Q CA 1.793 57.704 55.803 0.181 0.000 0.856 123 Q CB -0.230 28.577 28.738 0.115 0.000 0.902 123 Q HN 0.739 nan 8.270 nan 0.000 0.425 124 R N -0.144 120.433 120.500 0.128 0.000 2.356 124 R HA 0.179 4.520 4.340 0.002 0.000 0.234 124 R C -0.204 176.147 176.300 0.085 0.000 0.929 124 R CA -0.250 55.899 56.100 0.081 0.000 1.084 124 R CB 0.390 30.728 30.300 0.063 0.000 1.105 124 R HN -0.079 nan 8.270 nan 0.000 0.515 125 R N 0.163 120.750 120.500 0.145 0.000 3.525 125 R HA -0.257 4.084 4.340 0.002 0.000 0.276 125 R C -0.069 176.345 176.300 0.189 0.000 1.116 125 R CA 0.964 57.106 56.100 0.070 0.000 0.745 125 R CB -2.891 27.270 30.300 -0.231 0.000 1.185 125 R HN 0.593 nan 8.270 nan 0.000 0.454 126 Y N -0.001 120.322 120.300 0.038 0.000 2.293 126 Y HA -0.107 4.444 4.550 0.003 0.000 0.291 126 Y C 0.590 176.424 175.900 -0.109 0.000 1.137 126 Y CA 1.274 59.290 58.100 -0.139 0.000 1.202 126 Y CB 0.179 38.426 38.460 -0.355 0.000 0.990 126 Y HN 0.182 nan 8.280 nan 0.000 0.537 127 Y N 1.432 121.951 120.300 0.366 0.000 2.319 127 Y HA 0.215 4.765 4.550 0.001 0.000 0.328 127 Y C 1.116 177.151 175.900 0.226 0.000 1.133 127 Y CA -0.442 57.795 58.100 0.229 0.000 1.265 127 Y CB 0.888 39.501 38.460 0.257 0.000 1.218 127 Y HN 0.114 nan 8.280 nan 0.000 0.508 128 E N 1.226 121.581 120.200 0.259 0.000 2.485 128 E HA 0.168 4.519 4.350 0.002 0.000 0.213 128 E C -0.515 176.183 176.600 0.163 0.000 0.923 128 E CA 0.116 56.628 56.400 0.187 0.000 1.054 128 E CB 0.745 30.489 29.700 0.073 0.000 1.077 128 E HN 0.532 nan 8.360 nan 0.000 0.509 129 K N 0.549 121.045 120.400 0.159 0.000 2.502 129 K HA 0.335 4.656 4.320 0.002 0.000 0.257 129 K C 0.221 176.876 176.600 0.091 0.000 0.938 129 K CA -0.479 55.873 56.287 0.108 0.000 0.819 129 K CB 2.324 34.871 32.500 0.079 0.000 1.333 129 K HN -0.138 nan 8.250 nan 0.000 0.434 130 L N 1.413 122.664 121.223 0.047 0.000 2.079 130 L HA -0.211 4.130 4.340 0.002 0.000 0.210 130 L C 2.104 178.998 176.870 0.040 0.000 1.081 130 L CA 2.305 57.141 54.840 -0.007 0.000 0.752 130 L CB -0.394 41.654 42.059 -0.017 0.000 0.896 130 L HN 0.977 nan 8.230 nan 0.000 0.433 131 T N -3.240 111.344 114.554 0.051 0.000 2.737 131 T HA -0.264 4.087 4.350 0.002 0.000 0.269 131 T C 1.464 176.206 174.700 0.070 0.000 1.040 131 T CA 1.653 63.786 62.100 0.055 0.000 1.142 131 T CB -0.460 68.436 68.868 0.046 0.000 0.861 131 T HN 0.493 nan 8.240 nan 0.000 0.456 132 E N 0.256 120.520 120.200 0.107 0.000 2.106 132 E HA 0.023 4.374 4.350 0.002 0.000 0.192 132 E C 1.794 178.452 176.600 0.097 0.000 0.984 132 E CA 0.974 57.482 56.400 0.180 0.000 0.806 132 E CB -0.324 29.566 29.700 0.318 0.000 0.750 132 E HN 0.615 nan 8.360 nan 0.000 0.458 133 F N 1.300 121.050 119.950 -0.334 0.000 2.163 133 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 133 F C 2.059 177.657 175.800 -0.336 0.000 1.094 133 F CA 0.914 58.461 58.000 -0.754 0.000 1.290 133 F CB -0.045 38.467 39.000 -0.813 0.000 1.017 133 F HN -0.227 nan 8.300 nan 0.000 0.483 134 V N 0.630 120.574 119.914 0.051 0.000 2.515 134 V HA -0.263 3.858 4.120 0.002 0.000 0.250 134 V C 2.709 178.762 176.094 -0.070 0.000 1.058 134 V CA 1.579 63.926 62.300 0.079 0.000 1.064 134 V CB -1.511 30.410 31.823 0.164 0.000 0.675 134 V HN 0.486 nan 8.190 nan 0.000 0.461 135 A N -0.654 122.131 122.820 -0.058 0.000 1.930 135 A HA -0.118 4.203 4.320 0.002 0.000 0.217 135 A C 1.293 178.794 177.584 -0.138 0.000 1.175 135 A CA 1.172 53.173 52.037 -0.059 0.000 0.627 135 A CB -0.390 18.612 19.000 0.004 0.000 0.815 135 A HN 0.509 nan 8.150 nan 0.000 0.443 139 K N 1.436 121.673 120.400 -0.272 0.000 2.057 139 K HA 0.114 4.435 4.320 0.002 0.000 0.207 139 K C 2.047 178.479 176.600 -0.280 0.000 1.049 139 K CA 1.299 57.454 56.287 -0.219 0.000 0.931 139 K CB -0.208 32.181 32.500 -0.186 0.000 0.714 139 K HN 0.357 nan 8.250 nan 0.000 0.440 140 I N 0.470 120.749 120.570 -0.485 0.000 2.163 140 I HA -0.303 3.868 4.170 0.002 0.000 0.243 140 I C 1.892 177.699 176.117 -0.517 0.000 1.085 140 I CA 1.378 62.335 61.300 -0.572 0.000 1.347 140 I CB -0.321 37.115 38.000 -0.941 0.000 1.044 140 I HN 0.104 nan 8.210 nan 0.000 0.408 141 F N 0.751 120.466 119.950 -0.391 0.000 2.206 141 F HA -0.156 4.371 4.527 0.000 0.000 0.298 141 F C 2.296 177.971 175.800 -0.208 0.000 1.090 141 F CA 0.886 58.668 58.000 -0.362 0.000 1.323 141 F CB -1.057 37.738 39.000 -0.341 0.000 1.028 141 F HN 0.081 nan 8.300 nan 0.000 0.492 142 D N -0.015 120.385 120.400 -0.001 0.000 2.144 142 D HA -0.133 4.508 4.640 0.002 0.000 0.200 142 D C 1.920 178.246 176.300 0.042 0.000 0.978 142 D CA 0.909 54.912 54.000 0.005 0.000 0.833 142 D CB -0.431 40.355 40.800 -0.024 0.000 0.961 142 D HN 0.159 nan 8.370 nan 0.000 0.470 143 N N 0.291 118.998 118.700 0.012 0.000 2.120 143 N HA -0.131 4.610 4.740 0.002 0.000 0.188 143 N C 1.988 177.615 175.510 0.196 0.000 1.024 143 N CA 0.555 53.649 53.050 0.074 0.000 0.852 143 N CB -0.841 37.655 38.487 0.014 0.000 1.003 143 N HN 0.230 nan 8.380 nan 0.000 0.424 144 C N 1.631 121.034 119.300 0.171 0.000 2.432 144 C HA 0.022 4.483 4.460 0.002 0.000 0.277 144 C C 2.556 177.661 174.990 0.191 0.000 1.249 144 C CA 0.646 59.813 59.018 0.248 0.000 1.725 144 C CB -0.843 27.107 27.740 0.350 0.000 2.028 144 C HN 0.397 nan 8.230 nan 0.000 0.477 145 R N -1.517 119.002 120.500 0.031 0.000 2.237 145 R HA -0.094 4.247 4.340 0.002 0.000 0.219 145 R C 2.014 178.440 176.300 0.210 0.000 1.080 145 R CA 1.569 57.603 56.100 -0.110 0.000 0.995 145 R CB -0.419 29.653 30.300 -0.379 0.000 0.875 145 R HN 0.795 nan 8.270 nan 0.000 0.462 146 Y N -0.662 119.703 120.300 0.109 0.000 2.301 146 Y HA -0.162 4.389 4.550 0.002 0.000 0.295 146 Y C 1.951 177.940 175.900 0.149 0.000 1.119 146 Y CA 0.900 59.069 58.100 0.115 0.000 1.162 146 Y CB -0.242 38.256 38.460 0.064 0.000 1.046 146 Y HN -0.033 nan 8.280 nan 0.000 0.538 147 Y N 1.339 121.665 120.300 0.042 0.000 2.263 147 Y HA 0.008 4.559 4.550 0.001 0.000 0.292 147 Y C -0.134 175.738 175.900 -0.047 0.000 1.130 147 Y CA 1.165 59.244 58.100 -0.036 0.000 1.179 147 Y CB -0.347 38.176 38.460 0.104 0.000 0.998 147 Y HN 0.124 nan 8.280 nan 0.000 0.532 148 N N 1.298 120.039 118.700 0.068 0.000 2.430 148 N HA 0.283 5.024 4.740 0.002 0.000 0.298 148 N C -2.813 172.771 175.510 0.123 0.000 1.130 148 N CA -1.945 51.130 53.050 0.041 0.000 0.894 148 N CB 0.970 39.580 38.487 0.205 0.000 1.209 148 N HN -0.067 nan 8.380 nan 0.000 0.503 149 P HA 0.028 nan 4.420 nan 0.000 0.274 149 P C 0.324 177.504 177.300 -0.200 0.000 1.231 149 P CA -0.236 62.826 63.100 -0.065 0.000 0.790 149 P CB 0.996 32.647 31.700 -0.082 0.000 0.951 150 S N 0.481 115.852 115.700 -0.549 0.000 2.440 150 S HA -0.180 4.291 4.470 0.002 0.000 0.238 150 S C 1.092 175.337 174.600 -0.591 0.000 1.010 150 S CA 1.397 58.855 58.200 -1.237 0.000 0.972 150 S CB -0.965 61.704 63.200 -0.885 0.000 0.774 150 S HN 0.626 nan 8.310 nan 0.000 0.501 151 D N 0.866 121.110 120.400 -0.259 0.000 2.339 151 D HA 0.139 4.780 4.640 0.002 0.000 0.217 151 D C 0.538 176.830 176.300 -0.013 0.000 1.050 151 D CA 0.010 53.944 54.000 -0.109 0.000 0.856 151 D CB -0.188 40.566 40.800 -0.076 0.000 0.922 151 D HN 0.375 nan 8.370 nan 0.000 0.518 152 S N 0.915 116.637 115.700 0.037 0.000 2.580 152 S HA 0.240 4.710 4.470 0.002 0.000 0.274 152 S C -1.690 173.022 174.600 0.188 0.000 1.329 152 S CA -1.132 57.159 58.200 0.151 0.000 1.036 152 S CB 1.676 65.026 63.200 0.249 0.000 0.919 152 S HN -0.226 nan 8.310 nan 0.000 0.515 153 P HA -0.007 nan 4.420 nan 0.000 0.220 153 P C 0.677 178.001 177.300 0.040 0.000 1.148 153 P CA 1.029 64.162 63.100 0.056 0.000 0.803 153 P CB 0.007 31.692 31.700 -0.025 0.000 0.782 154 F N -2.380 117.636 119.950 0.109 0.000 2.134 154 F HA -0.167 4.361 4.527 0.001 0.000 0.299 154 F C 2.417 178.301 175.800 0.140 0.000 1.097 154 F CA 1.335 59.346 58.000 0.018 0.000 1.264 154 F CB -1.330 37.682 39.000 0.021 0.000 1.001 154 F HN -0.099 nan 8.300 nan 0.000 0.479 155 Y N 0.998 121.458 120.300 0.266 0.000 2.145 155 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 155 Y C 2.477 178.457 175.900 0.132 0.000 1.145 155 Y CA 1.608 59.820 58.100 0.188 0.000 1.148 155 Y CB -0.453 38.085 38.460 0.131 0.000 0.981 155 Y HN -0.024 nan 8.280 nan 0.000 0.507 156 Q N -0.954 119.064 119.800 0.363 0.000 2.167 156 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 156 Q C 2.555 178.634 176.000 0.132 0.000 0.970 156 Q CA 1.454 57.394 55.803 0.228 0.000 0.855 156 Q CB -1.098 27.740 28.738 0.166 0.000 0.911 156 Q HN 0.546 nan 8.270 nan 0.000 0.438 157 C N 0.350 119.730 119.300 0.132 0.000 2.425 157 C HA -0.077 4.384 4.460 0.002 0.000 0.277 157 C C 2.798 177.885 174.990 0.162 0.000 1.280 157 C CA 0.690 59.780 59.018 0.121 0.000 1.744 157 C CB -1.107 26.628 27.740 -0.008 0.000 1.989 157 C HN 0.584 nan 8.230 nan 0.000 0.491 158 A N 0.389 123.324 122.820 0.192 0.000 1.898 158 A HA -0.146 4.175 4.320 0.002 0.000 0.216 158 A C 2.126 179.476 177.584 -0.390 0.000 1.181 158 A CA 1.465 53.460 52.037 -0.069 0.000 0.620 158 A CB -0.427 18.567 19.000 -0.009 0.000 0.819 158 A HN 0.594 nan 8.150 nan 0.000 0.442 159 E N -0.036 120.041 120.200 -0.204 0.000 2.051 159 E HA -0.131 4.220 4.350 0.002 0.000 0.192 159 E C 2.251 178.744 176.600 -0.178 0.000 0.991 159 E CA 1.428 57.720 56.400 -0.180 0.000 0.799 159 E CB -0.640 29.055 29.700 -0.008 0.000 0.748 159 E HN 0.396 nan 8.360 nan 0.000 0.449 160 V N 1.552 121.408 119.914 -0.097 0.000 2.237 160 V HA -0.242 3.879 4.120 0.002 0.000 0.245 160 V C 2.539 178.544 176.094 -0.148 0.000 1.046 160 V CA 1.509 63.778 62.300 -0.052 0.000 1.007 160 V CB -0.545 31.297 31.823 0.032 0.000 0.638 160 V HN 0.151 nan 8.190 nan 0.000 0.445 161 L N 0.205 121.261 121.223 -0.278 0.000 2.079 161 L HA -0.192 4.149 4.340 0.002 0.000 0.210 161 L C 2.456 179.097 176.870 -0.382 0.000 1.081 161 L CA 2.295 56.918 54.840 -0.362 0.000 0.752 161 L CB -0.653 41.270 42.059 -0.228 0.000 0.896 161 L HN 0.500 nan 8.230 nan 0.000 0.433 162 E N -1.707 117.967 120.200 -0.878 0.000 2.072 162 E HA -0.225 4.126 4.350 0.002 0.000 0.191 162 E C 2.291 178.792 176.600 -0.165 0.000 0.985 162 E CA 1.175 57.088 56.400 -0.812 0.000 0.801 162 E CB -0.153 28.942 29.700 -1.009 0.000 0.750 162 E HN 0.476 nan 8.360 nan 0.000 0.452 163 S N -0.711 114.912 115.700 -0.128 0.000 2.382 163 S HA -0.168 4.303 4.470 0.002 0.000 0.228 163 S C 1.654 176.293 174.600 0.064 0.000 1.027 163 S CA 1.097 59.288 58.200 -0.016 0.000 0.991 163 S CB -0.474 62.727 63.200 0.002 0.000 0.823 163 S HN 0.484 nan 8.310 nan 0.000 0.469 164 F N 1.209 121.135 119.950 -0.039 0.000 2.102 164 F HA -0.016 4.512 4.527 0.002 0.000 0.298 164 F C 1.774 177.621 175.800 0.079 0.000 1.105 164 F CA 1.650 59.669 58.000 0.033 0.000 1.239 164 F CB -0.681 38.323 39.000 0.005 0.000 0.991 164 F HN 0.356 nan 8.300 nan 0.000 0.474 165 F N 0.555 120.553 119.950 0.080 0.000 2.126 165 F HA -0.186 4.341 4.527 0.001 0.000 0.299 165 F C 2.124 177.891 175.800 -0.054 0.000 1.096 165 F CA 1.797 59.819 58.000 0.037 0.000 1.255 165 F CB -0.990 38.105 39.000 0.157 0.000 0.997 165 F HN -0.148 nan 8.300 nan 0.000 0.479 166 V N 0.360 120.171 119.914 -0.172 0.000 2.332 166 V HA -0.333 3.788 4.120 0.002 0.000 0.248 166 V C 2.372 178.297 176.094 -0.281 0.000 1.055 166 V CA 2.164 64.302 62.300 -0.269 0.000 1.038 166 V CB -0.925 30.837 31.823 -0.102 0.000 0.651 166 V HN 0.406 nan 8.190 nan 0.000 0.450 167 Q N 0.245 119.902 119.800 -0.239 0.000 2.079 167 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 167 Q C 2.187 178.017 176.000 -0.283 0.000 0.974 167 Q CA 1.556 57.221 55.803 -0.230 0.000 0.840 167 Q CB -0.257 28.352 28.738 -0.214 0.000 0.898 167 Q HN 0.346 nan 8.270 nan 0.000 0.430 168 K N -0.148 120.016 120.400 -0.393 0.000 2.147 168 K HA -0.098 4.223 4.320 0.002 0.000 0.205 168 K C 1.681 178.133 176.600 -0.247 0.000 1.049 168 K CA 0.740 56.832 56.287 -0.325 0.000 0.936 168 K CB -0.280 32.040 32.500 -0.301 0.000 0.722 168 K HN 0.249 nan 8.250 nan 0.000 0.446 169 L N 1.177 122.167 121.223 -0.389 0.000 2.492 169 L HA -0.013 4.328 4.340 0.002 0.000 0.223 169 L C 0.154 176.944 176.870 -0.134 0.000 1.132 169 L CA 0.732 55.374 54.840 -0.329 0.000 0.850 169 L CB -0.147 41.573 42.059 -0.565 0.000 0.966 169 L HN -0.146 nan 8.230 nan 0.000 0.454 170 K N 0.769 121.087 120.400 -0.135 0.000 2.472 170 K HA 0.187 4.508 4.320 0.002 0.000 0.280 170 K C 1.184 177.768 176.600 -0.028 0.000 1.028 170 K CA 0.727 56.967 56.287 -0.077 0.000 1.045 170 K CB -0.614 31.835 32.500 -0.085 0.000 0.902 170 K HN 0.292 nan 8.250 nan 0.000 0.478 171 G N 3.275 112.067 108.800 -0.013 0.000 2.179 171 G HA2 -0.336 3.625 3.960 0.002 0.000 0.257 171 G HA3 -0.336 3.625 3.960 0.002 0.000 0.257 171 G C 0.662 175.561 174.900 -0.001 0.000 1.010 171 G CA 0.447 45.539 45.100 -0.014 0.000 0.736 171 G HN 0.639 nan 8.290 nan 0.000 0.513 172 F N 0.940 120.827 119.950 -0.106 0.000 2.046 172 F HA 0.095 4.621 4.527 -0.001 0.000 0.297 172 F C 1.870 177.615 175.800 -0.091 0.000 1.123 172 F CA 1.946 59.879 58.000 -0.111 0.000 1.199 172 F CB -0.007 38.907 39.000 -0.144 0.000 0.972 172 F HN 0.128 nan 8.300 nan 0.000 0.474 173 K N 0.000 120.348 120.400 -0.087 0.000 2.780 173 K HA 0.000 4.321 4.320 0.002 0.000 0.191 173 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 173 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543