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 3hd5_1_C DATA FIRST_RESID 29 DATA SEQUENCE GAQQYVNINP PXPSDTPGKI EVLEFFAYTC PHCAAIEPXV EDWAKTAPQD DATA SEQUENCE VVLKQVPIAF NAGXKPLQQL YYTLQALERP DLHPKVFTAI HTERKRLFDK DATA SEQUENCE KAXGEWAASQ GVDRAKFDSV FDSFSVQTQV QRASQLAEAA HIDGTPAFAV DATA SEQUENCE GGRYXTSPVL AGNDYAGALK VVDQLIVQSR E 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 29 G C 0.000 174.896 174.900 -0.007 0.000 0.946 29 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 30 A N 2.223 125.047 122.820 0.007 0.000 2.324 30 A HA 0.371 4.691 4.320 -0.000 0.000 0.220 30 A C 1.180 178.859 177.584 0.158 0.000 1.209 30 A CA 0.416 52.550 52.037 0.163 0.000 0.918 30 A CB -0.074 18.975 19.000 0.083 0.000 0.959 30 A HN 0.821 nan 8.150 nan 0.000 0.507 31 Q N 0.171 119.965 119.800 -0.011 0.000 2.395 31 Q HA 0.184 4.524 4.340 -0.000 0.000 0.271 31 Q C -0.678 175.261 176.000 -0.103 0.000 1.026 31 Q CA 0.053 55.787 55.803 -0.116 0.000 0.900 31 Q CB 0.150 28.613 28.738 -0.458 0.000 1.266 31 Q HN 0.482 nan 8.270 nan 0.000 0.430 32 Q N 1.561 121.374 119.800 0.022 0.000 2.296 32 Q HA 0.179 4.519 4.340 -0.000 0.000 0.273 32 Q C -1.180 174.927 176.000 0.177 0.000 0.900 32 Q CA -0.169 55.677 55.803 0.071 0.000 0.993 32 Q CB -0.483 28.300 28.738 0.076 0.000 1.132 32 Q HN 0.656 nan 8.270 nan 0.000 0.439 33 Y N -3.481 116.834 120.300 0.025 0.000 2.895 33 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 33 Y C -1.387 174.559 175.900 0.076 0.000 1.363 33 Y CA -1.826 56.306 58.100 0.053 0.000 1.085 33 Y CB 0.608 39.095 38.460 0.045 0.000 1.500 33 Y HN -0.189 nan 8.280 nan 0.000 0.442 34 V N -0.632 119.427 119.914 0.241 0.000 3.007 34 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 34 V C -1.347 174.981 176.094 0.390 0.000 1.120 34 V CA -1.246 61.143 62.300 0.149 0.000 0.980 34 V CB 1.732 33.614 31.823 0.099 0.000 1.033 34 V HN 0.866 nan 8.190 nan 0.000 0.429 35 N N 2.094 120.978 118.700 0.306 0.000 2.529 35 N HA 0.597 5.337 4.740 -0.000 0.000 0.278 35 N C -0.553 175.079 175.510 0.202 0.000 1.146 35 N CA -0.387 52.853 53.050 0.316 0.000 0.980 35 N CB 1.292 39.934 38.487 0.259 0.000 1.124 35 N HN 0.760 nan 8.380 nan 0.000 0.458 36 I N 1.807 122.462 120.570 0.142 0.000 2.291 36 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 36 I C -0.241 175.924 176.117 0.080 0.000 1.064 36 I CA -0.266 61.105 61.300 0.119 0.000 1.269 36 I CB 0.218 38.250 38.000 0.053 0.000 1.418 36 I HN 0.484 nan 8.210 nan 0.000 0.485 37 N N 8.043 126.817 118.700 0.123 0.000 2.399 37 N HA 0.472 5.212 4.740 -0.000 0.000 0.280 37 N C -2.360 173.215 175.510 0.108 0.000 1.008 37 N CA -1.194 51.908 53.050 0.087 0.000 0.894 37 N CB 1.727 40.258 38.487 0.073 0.000 1.273 37 N HN 0.331 nan 8.380 nan 0.000 0.486 38 P HA 0.333 nan 4.420 nan 0.000 0.275 38 P C -2.580 174.727 177.300 0.012 0.000 1.228 38 P CA -0.871 62.247 63.100 0.031 0.000 0.786 38 P CB 0.350 32.062 31.700 0.021 0.000 0.927 42 S N -0.256 115.443 115.700 -0.001 0.000 2.753 42 S HA 0.540 5.010 4.470 -0.000 0.000 0.302 42 S C -0.991 173.612 174.600 0.006 0.000 1.104 42 S CA -0.312 57.890 58.200 0.003 0.000 0.968 42 S CB 0.630 63.832 63.200 0.003 0.000 1.278 42 S HN 0.706 nan 8.310 nan 0.000 0.549 43 D N 0.184 120.589 120.400 0.009 0.000 2.891 43 D HA 0.088 4.728 4.640 -0.000 0.000 0.332 43 D C -0.086 176.220 176.300 0.009 0.000 1.369 43 D CA -0.024 53.982 54.000 0.010 0.000 0.827 43 D CB -0.742 40.067 40.800 0.015 0.000 1.141 43 D HN 0.691 nan 8.370 nan 0.000 0.464 44 T N -0.408 114.150 114.554 0.007 0.000 3.558 44 T HA -0.182 4.168 4.350 -0.000 0.000 0.391 44 T C -1.868 172.837 174.700 0.007 0.000 0.766 44 T CA 1.335 63.438 62.100 0.006 0.000 1.951 44 T CB -1.763 67.108 68.868 0.005 0.000 1.743 44 T HN 0.412 nan 8.240 nan 0.000 0.688 45 P HA 0.632 nan 4.420 nan 0.000 0.198 45 P C 1.017 178.323 177.300 0.010 0.000 0.768 45 P CA 1.338 64.444 63.100 0.010 0.000 1.032 45 P CB 0.240 31.948 31.700 0.013 0.000 0.851 46 G N -0.709 108.098 108.800 0.012 0.000 3.771 46 G HA2 0.023 3.983 3.960 -0.000 0.000 0.221 46 G HA3 0.023 3.983 3.960 -0.000 0.000 0.221 46 G C -0.436 174.474 174.900 0.016 0.000 0.897 46 G CA -0.430 44.677 45.100 0.012 0.000 1.034 46 G HN 0.348 nan 8.290 nan 0.000 0.720 47 K N 1.183 121.594 120.400 0.018 0.000 2.211 47 K HA 0.682 5.002 4.320 -0.000 0.000 0.275 47 K C 0.428 177.048 176.600 0.033 0.000 1.024 47 K CA -0.587 55.715 56.287 0.024 0.000 0.887 47 K CB 0.917 33.432 32.500 0.024 0.000 1.084 47 K HN 0.216 nan 8.250 nan 0.000 0.463 48 I N 2.947 123.543 120.570 0.044 0.000 2.379 48 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 48 I C 0.571 176.732 176.117 0.074 0.000 1.063 48 I CA -0.170 61.165 61.300 0.058 0.000 1.351 48 I CB 0.765 38.808 38.000 0.072 0.000 1.410 48 I HN 0.533 nan 8.210 nan 0.000 0.505 49 E N 6.186 126.425 120.200 0.064 0.000 2.227 49 E HA 0.417 4.767 4.350 -0.000 0.000 0.282 49 E C -1.375 175.276 176.600 0.085 0.000 1.015 49 E CA -0.579 55.861 56.400 0.068 0.000 0.823 49 E CB 1.407 31.131 29.700 0.040 0.000 1.081 49 E HN 0.353 nan 8.360 nan 0.000 0.396 50 V N 6.367 126.344 119.914 0.104 0.000 2.448 50 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 50 V C -0.300 175.810 176.094 0.027 0.000 1.025 50 V CA -0.699 61.664 62.300 0.106 0.000 0.859 50 V CB 1.336 33.262 31.823 0.170 0.000 0.988 50 V HN 0.647 nan 8.190 nan 0.000 0.431 51 L N 4.454 125.651 121.223 -0.044 0.000 2.296 51 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 51 L C 0.091 176.718 176.870 -0.405 0.000 1.023 51 L CA -0.308 54.362 54.840 -0.283 0.000 0.812 51 L CB 1.767 43.550 42.059 -0.460 0.000 1.223 51 L HN 0.637 nan 8.230 nan 0.000 0.421 52 E N 3.613 123.528 120.200 -0.475 0.000 2.092 52 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 52 E C -1.410 174.876 176.600 -0.522 0.000 0.919 52 E CA -0.733 55.304 56.400 -0.606 0.000 0.760 52 E CB 0.859 30.295 29.700 -0.440 0.000 1.106 52 E HN 0.301 nan 8.360 nan 0.000 0.408 53 F N 5.756 125.518 119.950 -0.315 0.000 2.424 53 F HA 0.288 4.815 4.527 0.000 0.000 0.356 53 F C 0.183 175.883 175.800 -0.166 0.000 1.110 53 F CA -0.315 57.551 58.000 -0.224 0.000 1.161 53 F CB 0.284 39.151 39.000 -0.222 0.000 1.115 53 F HN 0.366 nan 8.300 nan 0.000 0.507 54 F N 0.905 120.747 119.950 -0.180 0.000 2.790 54 F HA 0.970 5.497 4.527 0.000 0.000 0.337 54 F C -1.360 174.336 175.800 -0.173 0.000 1.163 54 F CA -2.041 55.866 58.000 -0.155 0.000 0.997 54 F CB 1.300 40.227 39.000 -0.122 0.000 1.437 54 F HN 0.461 nan 8.300 nan 0.000 0.512 55 A N -0.062 122.713 122.820 -0.075 0.000 2.513 55 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 55 A C -1.133 176.597 177.584 0.244 0.000 1.052 55 A CA -0.660 51.266 52.037 -0.186 0.000 0.714 55 A CB 0.054 19.006 19.000 -0.081 0.000 1.279 55 A HN 0.802 nan 8.150 nan 0.000 0.397 56 Y N 1.374 121.791 120.300 0.195 0.000 2.256 56 Y HA -0.217 4.332 4.550 -0.000 0.000 0.288 56 Y C 2.900 179.038 175.900 0.397 0.000 1.155 56 Y CA 2.548 60.718 58.100 0.117 0.000 1.203 56 Y CB -0.584 37.814 38.460 -0.104 0.000 0.980 56 Y HN 0.785 nan 8.280 nan 0.000 0.530 57 T N -4.157 110.684 114.554 0.479 0.000 3.055 57 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 57 T C 1.039 176.066 174.700 0.546 0.000 1.111 57 T CA 0.300 62.675 62.100 0.457 0.000 1.118 57 T CB -1.099 67.934 68.868 0.277 0.000 0.909 57 T HN 0.301 nan 8.240 nan 0.000 0.501 58 C N 5.302 124.875 119.300 0.456 0.000 2.540 58 C HA 0.344 4.804 4.460 -0.000 0.000 0.377 58 C C -0.406 174.689 174.990 0.176 0.000 1.274 58 C CA -2.132 57.081 59.018 0.325 0.000 1.718 58 C CB 0.561 28.449 27.740 0.247 0.000 2.391 58 C HN 0.352 nan 8.230 nan 0.000 0.565 59 P HA -0.172 nan 4.420 nan 0.000 0.220 59 P C 1.072 178.322 177.300 -0.083 0.000 1.148 59 P CA 1.677 64.695 63.100 -0.137 0.000 0.803 59 P CB -0.105 31.661 31.700 0.110 0.000 0.782 60 H N -0.896 118.142 119.070 -0.054 0.000 2.363 60 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 60 H C 1.861 177.131 175.328 -0.097 0.000 1.074 60 H CA 1.224 57.244 56.048 -0.048 0.000 1.354 60 H CB -0.026 29.743 29.762 0.012 0.000 1.397 60 H HN 0.039 nan 8.280 nan 0.000 0.516 61 C N 0.695 120.045 119.300 0.083 0.000 2.425 61 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 61 C C 3.064 177.797 174.990 -0.427 0.000 1.280 61 C CA 0.855 59.835 59.018 -0.063 0.000 1.744 61 C CB -1.092 26.740 27.740 0.154 0.000 1.989 61 C HN 0.757 nan 8.230 nan 0.000 0.491 62 A N 0.840 123.392 122.820 -0.448 0.000 1.858 62 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 62 A C 2.419 179.735 177.584 -0.446 0.000 1.190 62 A CA 2.228 53.854 52.037 -0.685 0.000 0.617 62 A CB -1.173 17.505 19.000 -0.536 0.000 0.827 62 A HN 0.578 nan 8.150 nan 0.000 0.443 63 A N -0.690 121.979 122.820 -0.252 0.000 1.948 63 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 63 A C 2.131 179.641 177.584 -0.123 0.000 1.177 63 A CA 1.711 53.658 52.037 -0.150 0.000 0.636 63 A CB -0.493 18.437 19.000 -0.117 0.000 0.815 63 A HN 0.623 nan 8.150 nan 0.000 0.449 64 I N -1.250 119.256 120.570 -0.106 0.000 3.603 64 I HA -0.041 4.129 4.170 -0.000 0.000 0.297 64 I C 2.053 178.089 176.117 -0.135 0.000 1.269 64 I CA 0.865 62.131 61.300 -0.058 0.000 1.361 64 I CB -0.023 38.014 38.000 0.062 0.000 1.063 64 I HN 0.382 nan 8.210 nan 0.000 0.448 65 E N 2.253 122.263 120.200 -0.315 0.000 2.070 65 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 65 E C -1.476 175.046 176.600 -0.130 0.000 1.004 65 E CA 1.191 57.389 56.400 -0.337 0.000 0.805 65 E CB -1.353 27.940 29.700 -0.678 0.000 0.744 65 E HN 0.347 nan 8.360 nan 0.000 0.451 69 E N 0.830 121.112 120.200 0.138 0.000 2.077 69 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 69 E C 1.603 178.288 176.600 0.142 0.000 0.989 69 E CA 1.924 58.408 56.400 0.141 0.000 0.800 69 E CB 0.015 29.777 29.700 0.103 0.000 0.746 69 E HN 0.733 nan 8.360 nan 0.000 0.452 70 D N -0.169 120.308 120.400 0.130 0.000 2.117 70 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 70 D C 1.637 178.016 176.300 0.132 0.000 0.982 70 D CA 1.060 55.122 54.000 0.103 0.000 0.828 70 D CB -0.144 40.708 40.800 0.086 0.000 0.967 70 D HN 0.236 nan 8.370 nan 0.000 0.464 71 W N 1.202 122.504 121.300 0.004 0.000 2.338 71 W HA -0.174 4.486 4.660 0.000 0.000 0.304 71 W C 2.156 178.679 176.519 0.006 0.000 1.212 71 W CA 2.232 59.577 57.345 -0.000 0.000 1.264 71 W CB -0.402 29.056 29.460 -0.003 0.000 1.142 71 W HN 0.047 nan 8.180 nan 0.000 0.512 72 A N 0.414 123.386 122.820 0.254 0.000 1.972 72 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 72 A C 1.889 179.396 177.584 -0.128 0.000 1.169 72 A CA 1.848 53.912 52.037 0.046 0.000 0.635 72 A CB -0.651 18.480 19.000 0.217 0.000 0.810 72 A HN 0.423 nan 8.150 nan 0.000 0.446 73 K N -0.601 119.755 120.400 -0.074 0.000 2.283 73 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 73 K C 1.419 177.933 176.600 -0.144 0.000 1.048 73 K CA 1.556 57.795 56.287 -0.080 0.000 0.948 73 K CB -0.108 32.373 32.500 -0.032 0.000 0.742 73 K HN 0.695 nan 8.250 nan 0.000 0.458 74 T N -2.503 111.908 114.554 -0.238 0.000 3.085 74 T HA 0.385 4.735 4.350 -0.000 0.000 0.264 74 T C 0.519 174.982 174.700 -0.394 0.000 1.019 74 T CA -0.494 61.452 62.100 -0.257 0.000 0.910 74 T CB 0.375 69.122 68.868 -0.203 0.000 1.059 74 T HN 0.063 nan 8.240 nan 0.000 0.542 75 A N 2.739 125.207 122.820 -0.586 0.000 2.448 75 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 75 A C -2.100 175.280 177.584 -0.340 0.000 1.080 75 A CA -1.026 50.588 52.037 -0.706 0.000 0.779 75 A CB -0.567 17.881 19.000 -0.919 0.000 1.026 75 A HN 0.315 nan 8.150 nan 0.000 0.499 76 P HA 0.088 nan 4.420 nan 0.000 0.266 76 P C 0.297 177.540 177.300 -0.095 0.000 1.195 76 P CA 0.061 63.086 63.100 -0.124 0.000 0.768 76 P CB 0.394 32.053 31.700 -0.069 0.000 0.838 77 Q N 1.377 121.136 119.800 -0.069 0.000 2.368 77 Q HA -0.169 4.171 4.340 -0.000 0.000 0.210 77 Q C 0.687 176.671 176.000 -0.027 0.000 0.982 77 Q CA 1.237 57.011 55.803 -0.048 0.000 0.884 77 Q CB -0.133 28.582 28.738 -0.038 0.000 0.933 77 Q HN 0.582 nan 8.270 nan 0.000 0.460 78 D N -1.084 119.304 120.400 -0.018 0.000 2.491 78 D HA 0.069 4.709 4.640 -0.000 0.000 0.228 78 D C -0.302 176.007 176.300 0.014 0.000 1.183 78 D CA -0.075 53.925 54.000 -0.000 0.000 0.827 78 D CB 0.201 41.004 40.800 0.004 0.000 0.989 78 D HN -0.147 nan 8.370 nan 0.000 0.494 79 V N 0.350 120.269 119.914 0.008 0.000 2.656 79 V HA 0.453 4.573 4.120 -0.000 0.000 0.307 79 V C -0.650 175.473 176.094 0.047 0.000 1.051 79 V CA -1.052 61.274 62.300 0.043 0.000 0.893 79 V CB 2.451 34.307 31.823 0.055 0.000 0.999 79 V HN 0.068 nan 8.190 nan 0.000 0.426 80 V N 6.069 126.032 119.914 0.082 0.000 2.656 80 V HA 0.671 4.791 4.120 -0.000 0.000 0.307 80 V C -1.091 175.083 176.094 0.134 0.000 1.051 80 V CA -0.711 61.639 62.300 0.084 0.000 0.893 80 V CB 1.937 33.793 31.823 0.055 0.000 0.999 80 V HN 0.761 nan 8.190 nan 0.000 0.426 81 L N 6.316 127.632 121.223 0.155 0.000 2.282 81 L HA 0.634 4.974 4.340 -0.000 0.000 0.288 81 L C -0.453 176.469 176.870 0.086 0.000 1.033 81 L CA 0.184 55.130 54.840 0.177 0.000 0.807 81 L CB 1.151 43.379 42.059 0.282 0.000 1.209 81 L HN 0.750 nan 8.230 nan 0.000 0.423 82 K N 4.350 124.767 120.400 0.029 0.000 2.463 82 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 82 K C -1.176 175.364 176.600 -0.100 0.000 0.942 82 K CA -0.494 55.785 56.287 -0.013 0.000 0.814 82 K CB 1.124 33.611 32.500 -0.022 0.000 1.122 82 K HN 0.728 nan 8.250 nan 0.000 0.425 83 Q N 2.645 122.391 119.800 -0.091 0.000 2.303 83 Q HA 0.322 4.662 4.340 -0.000 0.000 0.257 83 Q C -0.918 174.975 176.000 -0.179 0.000 0.941 83 Q CA -0.820 54.882 55.803 -0.169 0.000 0.931 83 Q CB 2.147 30.717 28.738 -0.280 0.000 1.215 83 Q HN 0.285 nan 8.270 nan 0.000 0.437 84 V N 5.376 125.158 119.914 -0.219 0.000 2.378 84 V HA 0.364 4.484 4.120 -0.000 0.000 0.288 84 V C -2.108 173.660 176.094 -0.542 0.000 1.016 84 V CA -2.002 60.115 62.300 -0.306 0.000 0.840 84 V CB 1.385 32.995 31.823 -0.355 0.000 0.994 84 V HN 0.684 nan 8.190 nan 0.000 0.431 85 P HA 0.398 nan 4.420 nan 0.000 0.276 85 P C -0.942 175.979 177.300 -0.631 0.000 1.230 85 P CA -0.078 62.226 63.100 -1.326 0.000 0.776 85 P CB 1.654 32.747 31.700 -1.011 0.000 0.888 86 I N -0.168 120.020 120.570 -0.638 0.000 3.108 86 I HA 0.897 5.067 4.170 -0.000 0.000 0.312 86 I C -1.104 174.729 176.117 -0.474 0.000 1.095 86 I CA -1.731 59.284 61.300 -0.474 0.000 1.000 86 I CB 1.785 39.453 38.000 -0.554 0.000 1.229 86 I HN 0.353 nan 8.210 nan 0.000 0.454 87 A N 2.029 124.589 122.820 -0.433 0.000 2.457 87 A HA 0.673 4.993 4.320 -0.000 0.000 0.283 87 A C -0.664 176.777 177.584 -0.239 0.000 1.166 87 A CA -0.348 51.515 52.037 -0.289 0.000 0.740 87 A CB 0.027 18.947 19.000 -0.133 0.000 1.181 87 A HN 0.644 nan 8.150 nan 0.000 0.446 88 F N 1.078 121.000 119.950 -0.047 0.000 2.710 88 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 88 F C 1.046 176.828 175.800 -0.030 0.000 1.137 88 F CA 0.585 58.560 58.000 -0.042 0.000 1.444 88 F CB -0.053 38.924 39.000 -0.039 0.000 1.111 88 F HN 0.739 nan 8.300 nan 0.000 0.580 89 N N -1.999 116.777 118.700 0.126 0.000 2.396 89 N HA 0.475 5.215 4.740 -0.000 0.000 0.275 89 N C 0.383 175.916 175.510 0.038 0.000 1.218 89 N CA -0.204 52.890 53.050 0.073 0.000 0.812 89 N CB 0.951 39.477 38.487 0.066 0.000 1.592 89 N HN -0.142 nan 8.380 nan 0.000 0.480 90 A N 0.999 123.838 122.820 0.032 0.000 1.971 90 A HA 0.021 4.341 4.320 -0.000 0.000 0.222 90 A C 1.290 178.895 177.584 0.035 0.000 1.182 90 A CA 1.825 53.879 52.037 0.029 0.000 0.649 90 A CB -1.684 17.333 19.000 0.028 0.000 0.818 90 A HN 0.904 nan 8.150 nan 0.000 0.458 94 P HA -0.117 nan 4.420 nan 0.000 0.219 94 P C 1.099 178.564 177.300 0.275 0.000 1.146 94 P CA 0.847 64.104 63.100 0.262 0.000 0.808 94 P CB 0.170 32.051 31.700 0.302 0.000 0.779 95 L N -0.804 120.547 121.223 0.214 0.000 2.217 95 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 95 L C 2.238 179.222 176.870 0.191 0.000 1.107 95 L CA 1.762 56.762 54.840 0.266 0.000 0.783 95 L CB -1.707 40.484 42.059 0.220 0.000 0.919 95 L HN 0.155 nan 8.230 nan 0.000 0.442 96 Q N -0.711 119.125 119.800 0.061 0.000 2.049 96 Q HA -0.182 4.158 4.340 -0.000 0.000 0.198 96 Q C 2.197 178.284 176.000 0.144 0.000 0.971 96 Q CA 1.124 56.944 55.803 0.029 0.000 0.833 96 Q CB -0.080 28.667 28.738 0.014 0.000 0.896 96 Q HN 0.544 nan 8.270 nan 0.000 0.434 97 Q N 0.468 120.287 119.800 0.031 0.000 2.077 97 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 97 Q C 2.220 178.147 176.000 -0.122 0.000 0.989 97 Q CA 1.323 56.993 55.803 -0.222 0.000 0.853 97 Q CB -0.311 27.962 28.738 -0.775 0.000 0.907 97 Q HN 0.244 nan 8.270 nan 0.000 0.418 98 L N 0.099 121.428 121.223 0.176 0.000 1.990 98 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 98 L C 2.227 179.306 176.870 0.349 0.000 1.072 98 L CA 1.991 57.081 54.840 0.416 0.000 0.755 98 L CB -0.962 41.383 42.059 0.477 0.000 0.889 98 L HN 0.244 nan 8.230 nan 0.000 0.432 99 Y N -0.752 119.706 120.300 0.264 0.000 2.081 99 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 99 Y C 2.369 178.225 175.900 -0.073 0.000 1.163 99 Y CA 2.326 60.513 58.100 0.144 0.000 1.135 99 Y CB -0.843 37.540 38.460 -0.129 0.000 0.970 99 Y HN 0.328 nan 8.280 nan 0.000 0.498 100 Y N -0.172 120.113 120.300 -0.023 0.000 2.224 100 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 100 Y C 2.701 178.505 175.900 -0.160 0.000 1.146 100 Y CA 1.815 59.814 58.100 -0.168 0.000 1.182 100 Y CB -1.162 37.247 38.460 -0.085 0.000 0.983 100 Y HN 0.094 nan 8.280 nan 0.000 0.524 101 T N 0.472 115.036 114.554 0.016 0.000 2.746 101 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 101 T C 2.064 176.791 174.700 0.045 0.000 1.039 101 T CA 1.370 63.460 62.100 -0.017 0.000 1.142 101 T CB -0.544 68.287 68.868 -0.061 0.000 0.866 101 T HN 0.247 nan 8.240 nan 0.000 0.444 102 L N 0.672 121.940 121.223 0.075 0.000 2.141 102 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 102 L C 2.996 179.848 176.870 -0.029 0.000 1.094 102 L CA 0.974 55.862 54.840 0.080 0.000 0.763 102 L CB -0.471 41.662 42.059 0.124 0.000 0.908 102 L HN 0.210 nan 8.230 nan 0.000 0.437 103 Q N -0.201 119.505 119.800 -0.156 0.000 2.049 103 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 103 Q C 2.473 178.441 176.000 -0.053 0.000 0.971 103 Q CA 1.635 57.344 55.803 -0.156 0.000 0.833 103 Q CB -0.371 28.202 28.738 -0.275 0.000 0.896 103 Q HN 0.493 nan 8.270 nan 0.000 0.434 104 A N 0.992 123.796 122.820 -0.027 0.000 1.933 104 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 104 A C 2.071 179.657 177.584 0.004 0.000 1.175 104 A CA 0.932 52.965 52.037 -0.008 0.000 0.628 104 A CB -0.674 18.319 19.000 -0.011 0.000 0.814 104 A HN 0.315 nan 8.150 nan 0.000 0.444 105 L N -0.629 120.605 121.223 0.019 0.000 2.622 105 L HA -0.025 4.315 4.340 -0.000 0.000 0.233 105 L C 0.104 176.993 176.870 0.031 0.000 1.156 105 L CA 0.420 55.285 54.840 0.041 0.000 0.866 105 L CB -0.622 41.490 42.059 0.088 0.000 0.980 105 L HN 0.486 nan 8.230 nan 0.000 0.448 106 E N 0.580 120.789 120.200 0.014 0.000 2.389 106 E HA -0.208 4.142 4.350 -0.000 0.000 0.243 106 E C -0.149 176.462 176.600 0.018 0.000 1.154 106 E CA 0.058 56.465 56.400 0.011 0.000 0.723 106 E CB -0.601 29.106 29.700 0.012 0.000 1.261 106 E HN 0.289 nan 8.360 nan 0.000 0.390 107 R N -0.357 120.158 120.500 0.025 0.000 2.782 107 R HA 0.149 4.489 4.340 -0.000 0.000 0.293 107 R C -1.946 174.388 176.300 0.057 0.000 1.333 107 R CA -1.315 54.808 56.100 0.038 0.000 1.479 107 R CB 0.496 30.823 30.300 0.045 0.000 1.306 107 R HN 0.142 nan 8.270 nan 0.000 0.654 108 P HA -0.137 nan 4.420 nan 0.000 0.228 108 P C 0.545 177.929 177.300 0.139 0.000 1.151 108 P CA 0.942 64.084 63.100 0.069 0.000 0.770 108 P CB 0.295 32.016 31.700 0.034 0.000 0.786 109 D N 0.250 120.713 120.400 0.106 0.000 2.269 109 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 109 D C 1.819 178.204 176.300 0.142 0.000 0.963 109 D CA 0.625 54.690 54.000 0.109 0.000 0.864 109 D CB -0.691 40.147 40.800 0.062 0.000 0.936 109 D HN 0.257 nan 8.370 nan 0.000 0.505 110 L N -0.174 121.144 121.223 0.159 0.000 2.341 110 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 110 L C 2.510 179.564 176.870 0.307 0.000 1.115 110 L CA 0.229 55.202 54.840 0.223 0.000 0.820 110 L CB -0.568 41.599 42.059 0.180 0.000 0.944 110 L HN 0.077 nan 8.230 nan 0.000 0.452 111 H N 1.921 121.107 119.070 0.192 0.000 2.252 111 H HA -0.153 4.403 4.556 -0.000 0.000 0.292 111 H C -0.653 174.834 175.328 0.265 0.000 1.082 111 H CA 2.378 58.569 56.048 0.238 0.000 1.229 111 H CB -1.189 28.728 29.762 0.259 0.000 1.353 111 H HN 0.086 nan 8.280 nan 0.000 0.488 112 P HA -0.133 nan 4.420 nan 0.000 0.222 112 P C 1.090 178.502 177.300 0.188 0.000 1.147 112 P CA 1.364 64.554 63.100 0.149 0.000 0.790 112 P CB 0.128 31.916 31.700 0.148 0.000 0.780 113 K N 0.078 120.585 120.400 0.179 0.000 2.097 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 113 K C 2.180 178.810 176.600 0.050 0.000 1.049 113 K CA 0.798 57.229 56.287 0.239 0.000 0.933 113 K CB -1.258 31.505 32.500 0.438 0.000 0.717 113 K HN 0.105 nan 8.250 nan 0.000 0.442 114 V N 1.153 120.923 119.914 -0.241 0.000 2.332 114 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 114 V C 2.171 177.958 176.094 -0.513 0.000 1.055 114 V CA 1.734 63.556 62.300 -0.796 0.000 1.038 114 V CB -0.643 30.409 31.823 -1.285 0.000 0.651 114 V HN 0.060 nan 8.190 nan 0.000 0.450 115 F N 0.754 120.620 119.950 -0.140 0.000 2.075 115 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 115 F C 2.669 178.517 175.800 0.081 0.000 1.113 115 F CA 2.099 60.151 58.000 0.087 0.000 1.218 115 F CB -1.477 37.561 39.000 0.063 0.000 0.984 115 F HN 0.056 nan 8.300 nan 0.000 0.472 116 T N -0.016 114.671 114.554 0.222 0.000 2.684 116 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 116 T C 2.261 176.992 174.700 0.050 0.000 1.036 116 T CA 1.520 63.703 62.100 0.138 0.000 1.148 116 T CB -0.787 68.155 68.868 0.123 0.000 0.863 116 T HN 0.302 nan 8.240 nan 0.000 0.436 117 A N 0.774 123.556 122.820 -0.063 0.000 1.933 117 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 117 A C 2.303 179.742 177.584 -0.242 0.000 1.175 117 A CA 1.206 53.135 52.037 -0.180 0.000 0.628 117 A CB -0.686 18.023 19.000 -0.484 0.000 0.814 117 A HN 0.529 nan 8.150 nan 0.000 0.444 118 I N -1.708 118.697 120.570 -0.275 0.000 2.162 118 I HA -0.158 4.012 4.170 -0.000 0.000 0.238 118 I C 2.528 178.491 176.117 -0.256 0.000 1.076 118 I CA 1.204 62.310 61.300 -0.323 0.000 1.353 118 I CB -0.512 37.280 38.000 -0.347 0.000 1.063 118 I HN 0.411 nan 8.210 nan 0.000 0.408 119 H N -0.363 118.730 119.070 0.038 0.000 2.355 119 H HA 0.012 4.568 4.556 -0.000 0.000 0.303 119 H C 2.281 177.637 175.328 0.047 0.000 1.061 119 H CA 1.698 57.791 56.048 0.075 0.000 1.368 119 H CB -0.085 29.749 29.762 0.119 0.000 1.412 119 H HN 0.254 nan 8.280 nan 0.000 0.523 120 T N 0.693 115.338 114.554 0.151 0.000 2.894 120 T HA -0.039 4.311 4.350 -0.000 0.000 0.258 120 T C 1.677 176.406 174.700 0.048 0.000 1.043 120 T CA 0.843 62.998 62.100 0.091 0.000 1.141 120 T CB 0.067 68.986 68.868 0.085 0.000 0.873 120 T HN 0.388 nan 8.240 nan 0.000 0.449 121 E N 0.365 120.579 120.200 0.023 0.000 2.474 121 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 121 E C 0.296 176.883 176.600 -0.022 0.000 1.041 121 E CA -0.212 56.191 56.400 0.004 0.000 0.874 121 E CB 0.307 30.010 29.700 0.005 0.000 0.914 121 E HN 0.018 nan 8.360 nan 0.000 0.498 122 R N 0.411 120.889 120.500 -0.037 0.000 3.875 122 R HA -0.163 4.177 4.340 -0.000 0.000 0.321 122 R C -0.693 175.556 176.300 -0.084 0.000 1.196 122 R CA 0.733 56.807 56.100 -0.043 0.000 0.868 122 R CB -2.615 27.681 30.300 -0.007 0.000 1.333 122 R HN 0.208 nan 8.270 nan 0.000 0.522 123 K N 1.744 122.051 120.400 -0.155 0.000 2.322 123 K HA 0.177 4.497 4.320 -0.000 0.000 0.283 123 K C 0.747 177.123 176.600 -0.373 0.000 1.042 123 K CA -0.455 55.703 56.287 -0.215 0.000 0.958 123 K CB 0.638 32.991 32.500 -0.246 0.000 0.984 123 K HN -0.072 nan 8.250 nan 0.000 0.473 124 R N 3.984 124.293 120.500 -0.319 0.000 4.164 124 R HA 0.081 4.421 4.340 -0.000 0.000 0.195 124 R C -0.159 175.706 176.300 -0.724 0.000 1.712 124 R CA 0.048 55.854 56.100 -0.490 0.000 1.457 124 R CB -0.717 29.559 30.300 -0.041 0.000 1.387 124 R HN 0.469 nan 8.270 nan 0.000 0.785 125 L N 2.005 122.611 121.223 -1.029 0.000 2.480 125 L HA 0.229 4.569 4.340 -0.000 0.000 0.243 125 L C 0.196 176.675 176.870 -0.652 0.000 1.315 125 L CA -0.099 54.323 54.840 -0.697 0.000 1.231 125 L CB -0.465 41.188 42.059 -0.677 0.000 1.444 125 L HN 0.208 nan 8.230 nan 0.000 0.409 126 F N -0.507 119.414 119.950 -0.048 0.000 2.704 126 F HA 0.143 4.670 4.527 -0.000 0.000 0.304 126 F C 1.054 176.874 175.800 0.033 0.000 1.094 126 F CA -0.810 57.188 58.000 -0.002 0.000 1.275 126 F CB 0.262 39.259 39.000 -0.005 0.000 1.073 126 F HN 0.338 nan 8.300 nan 0.000 0.586 127 D N -0.771 119.711 120.400 0.137 0.000 2.547 127 D HA 0.159 4.799 4.640 -0.000 0.000 0.231 127 D C 0.759 177.073 176.300 0.023 0.000 1.099 127 D CA -0.566 53.497 54.000 0.106 0.000 0.901 127 D CB 2.093 42.945 40.800 0.086 0.000 1.478 127 D HN -0.057 nan 8.370 nan 0.000 0.471 128 K N 1.068 121.448 120.400 -0.034 0.000 2.032 128 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 128 K C 1.891 178.406 176.600 -0.143 0.000 1.054 128 K CA 1.940 58.076 56.287 -0.253 0.000 0.941 128 K CB -0.056 32.200 32.500 -0.405 0.000 0.720 128 K HN 0.439 nan 8.250 nan 0.000 0.449 129 K N 0.370 120.720 120.400 -0.083 0.000 2.034 129 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 129 K C 0.829 177.382 176.600 -0.077 0.000 1.051 129 K CA 1.384 57.633 56.287 -0.063 0.000 0.931 129 K CB -0.377 32.105 32.500 -0.031 0.000 0.715 129 K HN 0.332 nan 8.250 nan 0.000 0.446 133 E N 0.362 120.440 120.200 -0.204 0.000 2.038 133 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 133 E C 1.919 178.461 176.600 -0.098 0.000 1.000 133 E CA 1.370 57.698 56.400 -0.120 0.000 0.803 133 E CB -0.206 29.458 29.700 -0.060 0.000 0.750 133 E HN 0.575 nan 8.360 nan 0.000 0.448 134 W N 1.704 122.859 121.300 -0.243 0.000 2.358 134 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 134 W C 2.442 178.824 176.519 -0.229 0.000 1.208 134 W CA 2.374 59.593 57.345 -0.211 0.000 1.274 134 W CB -0.394 28.940 29.460 -0.211 0.000 1.138 134 W HN 0.073 nan 8.180 nan 0.000 0.515 135 A N 0.780 123.448 122.820 -0.253 0.000 1.883 135 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 135 A C 2.118 179.465 177.584 -0.395 0.000 1.186 135 A CA 2.877 54.659 52.037 -0.425 0.000 0.624 135 A CB -1.602 17.001 19.000 -0.662 0.000 0.822 135 A HN 0.445 nan 8.150 nan 0.000 0.444 136 A N -1.003 121.625 122.820 -0.320 0.000 1.933 136 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 136 A C 2.447 179.889 177.584 -0.237 0.000 1.175 136 A CA 2.068 53.973 52.037 -0.221 0.000 0.628 136 A CB -0.910 17.992 19.000 -0.163 0.000 0.814 136 A HN 0.618 nan 8.150 nan 0.000 0.444 137 S N -0.884 114.639 115.700 -0.295 0.000 2.419 137 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 137 S C 1.774 176.156 174.600 -0.363 0.000 1.016 137 S CA 1.462 59.485 58.200 -0.295 0.000 0.974 137 S CB -0.305 62.711 63.200 -0.307 0.000 0.786 137 S HN 0.566 nan 8.310 nan 0.000 0.492 138 Q N -0.177 119.317 119.800 -0.509 0.000 2.403 138 Q HA 0.259 4.599 4.340 -0.000 0.000 0.203 138 Q C 1.327 177.163 176.000 -0.273 0.000 0.932 138 Q CA 0.713 56.234 55.803 -0.470 0.000 0.945 138 Q CB 0.294 28.604 28.738 -0.713 0.000 1.045 138 Q HN 0.695 nan 8.270 nan 0.000 0.511 139 G N -0.164 108.506 108.800 -0.217 0.000 2.138 139 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.193 139 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.193 139 G C -0.063 174.777 174.900 -0.100 0.000 0.998 139 G CA 0.048 45.068 45.100 -0.134 0.000 0.668 139 G HN 0.159 nan 8.290 nan 0.000 0.516 140 V N 0.957 120.803 119.914 -0.114 0.000 2.612 140 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 140 V C 0.380 176.459 176.094 -0.026 0.000 1.046 140 V CA -0.913 61.359 62.300 -0.047 0.000 0.946 140 V CB 1.948 33.760 31.823 -0.019 0.000 1.003 140 V HN 0.354 nan 8.190 nan 0.000 0.459 141 D N 3.420 123.832 120.400 0.021 0.000 2.343 141 D HA 0.064 4.704 4.640 -0.000 0.000 0.255 141 D C 1.113 177.458 176.300 0.074 0.000 1.187 141 D CA -0.367 53.650 54.000 0.029 0.000 0.875 141 D CB 0.879 41.699 40.800 0.034 0.000 1.136 141 D HN 0.390 nan 8.370 nan 0.000 0.469 142 R N 3.562 124.087 120.500 0.041 0.000 2.103 142 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 142 R C 1.742 178.124 176.300 0.137 0.000 1.142 142 R CA 1.607 57.751 56.100 0.073 0.000 0.960 142 R CB -0.756 29.551 30.300 0.010 0.000 0.858 142 R HN 0.644 nan 8.270 nan 0.000 0.439 143 A N 1.236 124.108 122.820 0.087 0.000 1.883 143 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 143 A C 2.153 179.796 177.584 0.099 0.000 1.186 143 A CA 1.454 53.539 52.037 0.080 0.000 0.624 143 A CB -0.333 18.697 19.000 0.050 0.000 0.822 143 A HN 0.126 nan 8.150 nan 0.000 0.444 144 K N -1.168 119.293 120.400 0.103 0.000 2.025 144 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 144 K C 1.758 178.436 176.600 0.130 0.000 1.049 144 K CA 1.371 57.716 56.287 0.097 0.000 0.933 144 K CB -0.753 31.799 32.500 0.085 0.000 0.714 144 K HN 0.546 nan 8.250 nan 0.000 0.438 145 F N 2.617 122.598 119.950 0.052 0.000 2.069 145 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 145 F C 1.714 177.587 175.800 0.122 0.000 1.113 145 F CA 1.874 59.926 58.000 0.087 0.000 1.214 145 F CB -0.297 38.737 39.000 0.057 0.000 0.978 145 F HN 0.069 nan 8.300 nan 0.000 0.474 146 D N -0.088 120.456 120.400 0.240 0.000 2.127 146 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 146 D C 2.488 178.825 176.300 0.062 0.000 1.000 146 D CA 2.095 56.174 54.000 0.132 0.000 0.839 146 D CB -0.562 40.318 40.800 0.134 0.000 0.955 146 D HN 0.274 nan 8.370 nan 0.000 0.446 147 S N -0.569 115.166 115.700 0.058 0.000 2.356 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 147 S C 2.297 176.910 174.600 0.022 0.000 1.032 147 S CA 0.823 59.050 58.200 0.045 0.000 1.005 147 S CB -0.410 62.815 63.200 0.042 0.000 0.867 147 S HN 0.084 nan 8.310 nan 0.000 0.449 148 V N 1.121 121.028 119.914 -0.012 0.000 2.407 148 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 148 V C 1.878 177.920 176.094 -0.087 0.000 1.055 148 V CA 1.639 63.910 62.300 -0.048 0.000 1.049 148 V CB -0.738 31.050 31.823 -0.059 0.000 0.662 148 V HN 0.485 nan 8.190 nan 0.000 0.455 149 F N 0.968 120.722 119.950 -0.328 0.000 2.333 149 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 149 F C 1.939 177.656 175.800 -0.139 0.000 1.083 149 F CA 1.576 59.373 58.000 -0.338 0.000 1.395 149 F CB -0.003 38.647 39.000 -0.583 0.000 1.056 149 F HN 0.260 nan 8.300 nan 0.000 0.529 150 D N -0.648 119.814 120.400 0.104 0.000 2.389 150 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 150 D C 0.979 177.301 176.300 0.037 0.000 1.055 150 D CA 0.616 54.672 54.000 0.092 0.000 0.856 150 D CB -0.141 40.737 40.800 0.129 0.000 0.957 150 D HN 0.234 nan 8.370 nan 0.000 0.509 151 S N 0.457 116.163 115.700 0.010 0.000 2.553 151 S HA -0.140 4.330 4.470 -0.000 0.000 0.293 151 S C 0.997 175.622 174.600 0.042 0.000 1.296 151 S CA -0.464 57.753 58.200 0.029 0.000 1.046 151 S CB 0.483 63.679 63.200 -0.006 0.000 0.810 151 S HN 0.124 nan 8.310 nan 0.000 0.505 152 F N 2.751 122.672 119.950 -0.049 0.000 2.365 152 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 152 F C 2.409 178.163 175.800 -0.077 0.000 1.090 152 F CA 1.290 59.257 58.000 -0.056 0.000 1.408 152 F CB -0.760 38.216 39.000 -0.040 0.000 1.060 152 F HN 0.782 nan 8.300 nan 0.000 0.534 153 S N -0.807 114.808 115.700 -0.140 0.000 2.368 153 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 153 S C 2.091 176.503 174.600 -0.312 0.000 1.029 153 S CA 1.280 59.340 58.200 -0.234 0.000 0.988 153 S CB -1.181 61.959 63.200 -0.101 0.000 0.838 153 S HN 0.179 nan 8.310 nan 0.000 0.462 154 V N 2.315 122.081 119.914 -0.247 0.000 2.307 154 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 154 V C 2.944 178.837 176.094 -0.336 0.000 1.045 154 V CA 2.140 64.276 62.300 -0.273 0.000 1.024 154 V CB -0.945 30.746 31.823 -0.220 0.000 0.651 154 V HN 0.579 nan 8.190 nan 0.000 0.449 155 Q N -0.566 119.047 119.800 -0.312 0.000 2.181 155 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 155 Q C 2.164 177.939 176.000 -0.376 0.000 0.980 155 Q CA 2.129 57.758 55.803 -0.291 0.000 0.862 155 Q CB -0.077 28.536 28.738 -0.207 0.000 0.905 155 Q HN 0.678 nan 8.270 nan 0.000 0.429 156 T N 0.537 114.772 114.554 -0.533 0.000 2.809 156 T HA -0.108 4.242 4.350 -0.000 0.000 0.260 156 T C 1.633 176.094 174.700 -0.399 0.000 1.039 156 T CA 1.198 63.000 62.100 -0.496 0.000 1.141 156 T CB -0.098 68.417 68.868 -0.588 0.000 0.869 156 T HN 0.398 nan 8.240 nan 0.000 0.437 157 Q N 0.528 120.025 119.800 -0.506 0.000 2.135 157 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 157 Q C 2.507 178.137 176.000 -0.616 0.000 0.981 157 Q CA 1.144 56.526 55.803 -0.702 0.000 0.856 157 Q CB -0.510 27.458 28.738 -1.283 0.000 0.902 157 Q HN 0.332 nan 8.270 nan 0.000 0.425 158 V N 1.351 120.993 119.914 -0.454 0.000 2.343 158 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 158 V C 2.208 178.227 176.094 -0.126 0.000 1.051 158 V CA 1.901 64.104 62.300 -0.163 0.000 1.036 158 V CB -0.566 31.192 31.823 -0.108 0.000 0.654 158 V HN 0.393 nan 8.190 nan 0.000 0.451 159 Q N -0.588 119.114 119.800 -0.165 0.000 2.020 159 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 159 Q C 2.589 178.531 176.000 -0.098 0.000 0.982 159 Q CA 1.361 57.093 55.803 -0.117 0.000 0.838 159 Q CB -0.350 28.311 28.738 -0.128 0.000 0.899 159 Q HN 0.367 nan 8.270 nan 0.000 0.423 160 R N 0.751 121.175 120.500 -0.127 0.000 2.091 160 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 160 R C 2.081 178.361 176.300 -0.034 0.000 1.136 160 R CA 1.524 57.572 56.100 -0.087 0.000 0.959 160 R CB -0.599 29.630 30.300 -0.118 0.000 0.856 160 R HN 0.296 nan 8.270 nan 0.000 0.437 161 A N 0.175 122.981 122.820 -0.024 0.000 1.841 161 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 161 A C 2.371 179.980 177.584 0.041 0.000 1.199 161 A CA 2.274 54.348 52.037 0.062 0.000 0.621 161 A CB -0.903 18.177 19.000 0.135 0.000 0.835 161 A HN 0.436 nan 8.150 nan 0.000 0.445 162 S N -0.726 114.961 115.700 -0.022 0.000 2.383 162 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 162 S C 2.096 176.665 174.600 -0.053 0.000 1.030 162 S CA 1.487 59.651 58.200 -0.061 0.000 1.002 162 S CB -0.353 62.805 63.200 -0.069 0.000 0.829 162 S HN 0.673 nan 8.310 nan 0.000 0.467 163 Q N 0.716 120.494 119.800 -0.036 0.000 2.061 163 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 163 Q C 2.059 178.041 176.000 -0.031 0.000 0.984 163 Q CA 1.276 57.057 55.803 -0.037 0.000 0.846 163 Q CB -0.209 28.509 28.738 -0.035 0.000 0.902 163 Q HN 0.494 nan 8.270 nan 0.000 0.421 164 L N -0.119 121.118 121.223 0.023 0.000 2.093 164 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 164 L C 2.540 179.409 176.870 -0.002 0.000 1.085 164 L CA 0.851 55.741 54.840 0.084 0.000 0.755 164 L CB -0.557 41.634 42.059 0.219 0.000 0.904 164 L HN 0.294 nan 8.230 nan 0.000 0.435 165 A N -0.502 122.262 122.820 -0.092 0.000 1.940 165 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 165 A C 2.220 179.584 177.584 -0.368 0.000 1.176 165 A CA 1.509 53.233 52.037 -0.521 0.000 0.631 165 A CB -0.293 18.481 19.000 -0.378 0.000 0.814 165 A HN 0.320 nan 8.150 nan 0.000 0.446 166 E N -0.280 119.799 120.200 -0.202 0.000 2.072 166 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 166 E C 2.290 178.731 176.600 -0.266 0.000 0.982 166 E CA 1.127 57.431 56.400 -0.160 0.000 0.803 166 E CB -0.535 29.115 29.700 -0.084 0.000 0.755 166 E HN 0.547 nan 8.360 nan 0.000 0.453 167 A N 0.803 123.478 122.820 -0.241 0.000 2.067 167 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 167 A C 2.130 179.435 177.584 -0.464 0.000 1.158 167 A CA 1.559 53.419 52.037 -0.295 0.000 0.661 167 A CB -0.172 18.747 19.000 -0.135 0.000 0.801 167 A HN 0.199 nan 8.150 nan 0.000 0.452 168 A N -2.144 120.439 122.820 -0.396 0.000 2.267 168 A HA 0.273 4.593 4.320 -0.000 0.000 0.213 168 A C 0.615 178.045 177.584 -0.257 0.000 1.192 168 A CA 0.366 52.223 52.037 -0.300 0.000 0.851 168 A CB -0.332 18.525 19.000 -0.238 0.000 0.881 168 A HN 0.593 nan 8.150 nan 0.000 0.494 169 H N -0.660 118.347 119.070 -0.104 0.000 2.756 169 H HA -0.129 4.427 4.556 -0.000 0.000 0.315 169 H C -0.234 175.043 175.328 -0.086 0.000 1.210 169 H CA 0.548 56.553 56.048 -0.071 0.000 1.150 169 H CB -2.072 27.672 29.762 -0.030 0.000 1.463 169 H HN 0.311 nan 8.280 nan 0.000 0.427 170 I N 2.627 123.138 120.570 -0.099 0.000 2.742 170 I HA -0.101 4.069 4.170 -0.000 0.000 0.287 170 I C 1.748 177.886 176.117 0.034 0.000 1.186 170 I CA 0.668 61.911 61.300 -0.096 0.000 1.417 170 I CB 0.493 38.340 38.000 -0.255 0.000 1.377 170 I HN 0.360 nan 8.210 nan 0.000 0.556 171 D N 3.968 124.383 120.400 0.025 0.000 2.183 171 D HA 0.170 4.810 4.640 -0.000 0.000 0.205 171 D C 0.956 177.212 176.300 -0.073 0.000 0.962 171 D CA 0.775 54.761 54.000 -0.024 0.000 0.849 171 D CB 0.248 41.044 40.800 -0.007 0.000 0.978 171 D HN 0.618 nan 8.370 nan 0.000 0.488 172 G N -1.314 107.529 108.800 0.071 0.000 2.450 172 G HA2 0.491 4.451 3.960 -0.000 0.000 0.273 172 G HA3 0.491 4.451 3.960 -0.000 0.000 0.273 172 G C -1.441 173.606 174.900 0.246 0.000 1.221 172 G CA -0.213 44.974 45.100 0.146 0.000 0.900 172 G HN 0.460 nan 8.290 nan 0.000 0.483 173 T N -0.516 114.149 114.554 0.185 0.000 2.893 173 T HA 0.767 5.117 4.350 -0.000 0.000 0.293 173 T C -3.177 171.499 174.700 -0.041 0.000 1.027 173 T CA -1.400 60.748 62.100 0.080 0.000 0.988 173 T CB 2.324 71.258 68.868 0.110 0.000 1.043 173 T HN 0.395 nan 8.240 nan 0.000 0.461 174 P HA 0.649 nan 4.420 nan 0.000 0.276 174 P C -1.206 176.019 177.300 -0.125 0.000 1.244 174 P CA -0.569 62.419 63.100 -0.187 0.000 0.801 174 P CB 0.668 32.216 31.700 -0.253 0.000 1.006 175 A N 1.239 123.928 122.820 -0.217 0.000 2.486 175 A HA 0.757 5.077 4.320 -0.000 0.000 0.300 175 A C -1.613 175.852 177.584 -0.199 0.000 1.048 175 A CA -0.393 51.634 52.037 -0.017 0.000 0.696 175 A CB 0.789 19.848 19.000 0.098 0.000 1.278 175 A HN 0.324 nan 8.150 nan 0.000 0.405 176 F N 0.742 120.785 119.950 0.155 0.000 2.520 176 F HA 0.720 5.247 4.527 0.000 0.000 0.322 176 F C 0.555 176.458 175.800 0.171 0.000 1.103 176 F CA -0.444 57.618 58.000 0.104 0.000 0.926 176 F CB 2.497 41.480 39.000 -0.029 0.000 1.154 176 F HN 0.752 nan 8.300 nan 0.000 0.453 177 A N 2.499 125.502 122.820 0.304 0.000 2.331 177 A HA 0.842 5.162 4.320 -0.000 0.000 0.320 177 A C -1.399 176.293 177.584 0.181 0.000 1.138 177 A CA -0.694 51.503 52.037 0.267 0.000 0.790 177 A CB 1.118 20.313 19.000 0.325 0.000 1.206 177 A HN 0.553 nan 8.150 nan 0.000 0.470 178 V N 1.821 121.842 119.914 0.178 0.000 2.487 178 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 178 V C 1.189 177.343 176.094 0.099 0.000 1.028 178 V CA 0.463 62.858 62.300 0.158 0.000 0.860 178 V CB 1.132 33.076 31.823 0.201 0.000 0.991 178 V HN 1.919 nan 8.190 nan 0.000 0.427 179 G N 3.598 112.438 108.800 0.067 0.000 2.244 179 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.274 179 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.274 179 G C 1.267 176.133 174.900 -0.057 0.000 1.002 179 G CA 0.891 45.996 45.100 0.008 0.000 0.740 179 G HN 2.365 nan 8.290 nan 0.000 0.516 180 G N -1.150 107.635 108.800 -0.025 0.000 2.186 180 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.266 180 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.266 180 G C 0.944 175.778 174.900 -0.110 0.000 0.982 180 G CA 1.507 46.586 45.100 -0.035 0.000 0.670 180 G HN 1.023 nan 8.290 nan 0.000 0.533 181 R N -1.660 118.679 120.500 -0.269 0.000 2.469 181 R HA 0.370 4.710 4.340 -0.000 0.000 0.250 181 R C 0.010 176.003 176.300 -0.511 0.000 0.909 181 R CA 0.272 56.086 56.100 -0.477 0.000 1.050 181 R CB 0.553 30.377 30.300 -0.793 0.000 1.256 181 R HN 0.408 nan 8.270 nan 0.000 0.550 185 S N 1.016 116.825 115.700 0.183 0.000 2.636 185 S HA 0.659 5.129 4.470 -0.000 0.000 0.268 185 S C -2.670 171.993 174.600 0.105 0.000 1.159 185 S CA -0.900 57.410 58.200 0.183 0.000 0.815 185 S CB 1.178 64.454 63.200 0.127 0.000 1.130 185 S HN 0.467 nan 8.310 nan 0.000 0.471 186 P HA -0.057 nan 4.420 nan 0.000 0.215 186 P C 1.655 178.989 177.300 0.057 0.000 1.153 186 P CA 1.038 64.183 63.100 0.074 0.000 0.853 186 P CB 0.007 31.777 31.700 0.117 0.000 0.788 187 V N -0.848 119.098 119.914 0.054 0.000 2.358 187 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 187 V C 1.997 178.104 176.094 0.022 0.000 1.047 187 V CA 1.728 64.049 62.300 0.034 0.000 1.035 187 V CB -1.070 30.771 31.823 0.030 0.000 0.658 187 V HN -0.070 nan 8.190 nan 0.000 0.452 188 L N 0.628 121.873 121.223 0.037 0.000 2.275 188 L HA 0.112 4.452 4.340 -0.000 0.000 0.215 188 L C 2.312 179.194 176.870 0.020 0.000 1.119 188 L CA 1.999 56.859 54.840 0.034 0.000 0.790 188 L CB -1.046 41.054 42.059 0.068 0.000 0.919 188 L HN 0.423 nan 8.230 nan 0.000 0.443 189 A N -1.361 121.469 122.820 0.016 0.000 2.308 189 A HA 0.357 4.677 4.320 -0.000 0.000 0.217 189 A C 2.242 179.801 177.584 -0.042 0.000 1.216 189 A CA 0.540 52.572 52.037 -0.008 0.000 0.864 189 A CB -0.702 18.293 19.000 -0.008 0.000 0.902 189 A HN 0.351 nan 8.150 nan 0.000 0.499 190 G N 0.881 109.657 108.800 -0.039 0.000 2.491 190 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 190 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 190 G C 0.562 175.391 174.900 -0.119 0.000 1.180 190 G CA 0.714 45.780 45.100 -0.056 0.000 0.774 190 G HN 0.545 nan 8.290 nan 0.000 0.562 191 N N 1.190 119.775 118.700 -0.192 0.000 2.406 191 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 191 N C -1.340 173.882 175.510 -0.479 0.000 1.069 191 N CA -0.184 52.630 53.050 -0.394 0.000 0.947 191 N CB 1.391 39.535 38.487 -0.572 0.000 1.111 191 N HN 0.007 nan 8.380 nan 0.000 0.497 192 D N 2.435 122.620 120.400 -0.359 0.000 2.505 192 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 192 D C 0.408 176.596 176.300 -0.187 0.000 1.136 192 D CA -0.356 53.508 54.000 -0.226 0.000 0.954 192 D CB -0.003 40.734 40.800 -0.105 0.000 1.002 192 D HN 0.477 nan 8.370 nan 0.000 0.512 193 Y N 1.708 122.008 120.300 -0.001 0.000 2.097 193 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 193 Y C 2.504 178.403 175.900 -0.001 0.000 1.152 193 Y CA 1.359 59.457 58.100 -0.002 0.000 1.136 193 Y CB -0.108 38.349 38.460 -0.006 0.000 0.975 193 Y HN 0.474 nan 8.280 nan 0.000 0.498 194 A N 0.321 123.234 122.820 0.156 0.000 1.933 194 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 194 A C 2.482 180.097 177.584 0.051 0.000 1.175 194 A CA 1.667 53.756 52.037 0.087 0.000 0.628 194 A CB -1.537 17.503 19.000 0.067 0.000 0.814 194 A HN 0.517 nan 8.150 nan 0.000 0.444 195 G N -0.332 108.486 108.800 0.029 0.000 2.440 195 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.218 195 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.218 195 G C 1.768 176.675 174.900 0.012 0.000 1.154 195 G CA 1.526 46.631 45.100 0.008 0.000 0.767 195 G HN 0.797 nan 8.290 nan 0.000 0.552 196 A N 0.655 123.486 122.820 0.019 0.000 1.883 196 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 196 A C 2.459 180.061 177.584 0.030 0.000 1.186 196 A CA 1.457 53.509 52.037 0.025 0.000 0.624 196 A CB -0.494 18.532 19.000 0.044 0.000 0.822 196 A HN 0.362 nan 8.150 nan 0.000 0.444 197 L N -0.796 120.452 121.223 0.042 0.000 2.083 197 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 197 L C 2.597 179.480 176.870 0.022 0.000 1.083 197 L CA 1.678 56.538 54.840 0.033 0.000 0.752 197 L CB -0.434 41.647 42.059 0.037 0.000 0.899 197 L HN 0.391 nan 8.230 nan 0.000 0.433 198 K N -0.470 119.943 120.400 0.021 0.000 2.097 198 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 198 K C 2.031 178.637 176.600 0.010 0.000 1.049 198 K CA 1.095 57.390 56.287 0.014 0.000 0.933 198 K CB -0.159 32.348 32.500 0.012 0.000 0.717 198 K HN 0.140 nan 8.250 nan 0.000 0.442 199 V N 0.990 120.910 119.914 0.009 0.000 2.358 199 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 199 V C 2.281 178.380 176.094 0.008 0.000 1.047 199 V CA 1.241 63.545 62.300 0.006 0.000 1.035 199 V CB -0.209 31.616 31.823 0.004 0.000 0.658 199 V HN 0.064 nan 8.190 nan 0.000 0.452 200 V N 0.354 120.275 119.914 0.011 0.000 2.282 200 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 200 V C 2.342 178.441 176.094 0.009 0.000 1.057 200 V CA 2.375 64.681 62.300 0.011 0.000 1.032 200 V CB -0.688 31.143 31.823 0.014 0.000 0.645 200 V HN 0.586 nan 8.190 nan 0.000 0.447 201 D N -0.564 119.842 120.400 0.009 0.000 2.123 201 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 201 D C 2.333 178.636 176.300 0.006 0.000 0.992 201 D CA 1.416 55.420 54.000 0.008 0.000 0.833 201 D CB -0.232 40.573 40.800 0.008 0.000 0.954 201 D HN 0.573 nan 8.370 nan 0.000 0.455 202 Q N -0.004 119.799 119.800 0.005 0.000 2.079 202 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 202 Q C 2.602 178.604 176.000 0.004 0.000 0.974 202 Q CA 0.620 56.425 55.803 0.004 0.000 0.840 202 Q CB -0.067 28.673 28.738 0.003 0.000 0.898 202 Q HN 0.317 nan 8.270 nan 0.000 0.430 203 L N 0.390 121.616 121.223 0.004 0.000 2.046 203 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 203 L C 2.371 179.244 176.870 0.004 0.000 1.077 203 L CA 1.033 55.875 54.840 0.004 0.000 0.747 203 L CB -0.502 41.560 42.059 0.004 0.000 0.896 203 L HN 0.265 nan 8.230 nan 0.000 0.432 204 I N -0.646 119.927 120.570 0.004 0.000 2.118 204 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 204 I C 2.480 178.598 176.117 0.003 0.000 1.070 204 I CA 1.397 62.699 61.300 0.004 0.000 1.327 204 I CB -0.347 37.656 38.000 0.004 0.000 1.034 204 I HN 0.025 nan 8.210 nan 0.000 0.405 205 V N 0.244 120.159 119.914 0.003 0.000 2.469 205 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 205 V C 2.414 178.509 176.094 0.002 0.000 1.064 205 V CA 2.016 64.317 62.300 0.003 0.000 1.066 205 V CB -0.679 31.145 31.823 0.003 0.000 0.667 205 V HN 0.519 nan 8.190 nan 0.000 0.461 206 Q N 0.264 120.066 119.800 0.002 0.000 2.083 206 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 206 Q C 2.418 178.419 176.000 0.002 0.000 0.969 206 Q CA 1.975 57.779 55.803 0.002 0.000 0.838 206 Q CB -0.073 28.666 28.738 0.002 0.000 0.900 206 Q HN 0.798 nan 8.270 nan 0.000 0.436 207 S N -0.289 115.413 115.700 0.002 0.000 2.414 207 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 207 S C 1.854 176.456 174.600 0.002 0.000 1.022 207 S CA 0.772 58.973 58.200 0.002 0.000 0.958 207 S CB -0.282 62.920 63.200 0.002 0.000 0.797 207 S HN 0.348 nan 8.310 nan 0.000 0.493 208 R N 1.830 122.331 120.500 0.002 0.000 2.127 208 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 208 R C 0.661 176.962 176.300 0.001 0.000 1.134 208 R CA 1.177 57.278 56.100 0.002 0.000 0.975 208 R CB -0.050 30.252 30.300 0.002 0.000 0.865 208 R HN 0.628 nan 8.270 nan 0.000 0.447 209 E N 0.000 120.201 120.200 0.001 0.000 2.725 209 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 209 E CA 0.000 56.401 56.400 0.001 0.000 0.976 209 E CB 0.000 29.701 29.700 0.001 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440