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 3kl2_1_D DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAALE 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.609 176.600 0.014 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.706 29.700 0.011 0.000 0.812 38 L N 1.573 122.804 121.223 0.013 0.000 2.329 38 L HA 0.647 4.987 4.340 -0.000 0.000 0.279 38 L C -0.478 176.399 176.870 0.012 0.000 1.014 38 L CA -1.265 53.584 54.840 0.014 0.000 0.814 38 L CB 2.109 44.176 42.059 0.013 0.000 1.257 38 L HN 0.637 nan 8.230 nan 0.000 0.424 39 D N 4.878 125.286 120.400 0.013 0.000 2.412 39 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 39 D C -1.648 174.659 176.300 0.012 0.000 1.093 39 D CA -2.080 51.926 54.000 0.011 0.000 0.850 39 D CB 1.790 42.596 40.800 0.011 0.000 1.046 39 D HN 0.184 nan 8.370 nan 0.000 0.507 40 P HA -0.139 nan 4.420 nan 0.000 0.219 40 P C 0.983 178.287 177.300 0.008 0.000 1.146 40 P CA 0.738 63.842 63.100 0.007 0.000 0.808 40 P CB 0.228 31.930 31.700 0.003 0.000 0.779 41 A N -0.096 122.728 122.820 0.008 0.000 2.119 41 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 41 A C 1.917 179.510 177.584 0.015 0.000 1.153 41 A CA 0.817 52.859 52.037 0.009 0.000 0.692 41 A CB -0.629 18.375 19.000 0.006 0.000 0.799 41 A HN 0.138 nan 8.150 nan 0.000 0.458 42 R N -0.334 120.178 120.500 0.020 0.000 2.690 42 R HA 0.221 4.561 4.340 -0.000 0.000 0.419 42 R C -1.067 175.260 176.300 0.046 0.000 1.090 42 R CA 0.073 56.192 56.100 0.032 0.000 1.064 42 R CB 0.742 31.057 30.300 0.026 0.000 1.391 42 R HN 0.281 nan 8.270 nan 0.000 0.586 43 T N 0.132 114.706 114.554 0.034 0.000 2.909 43 T HA 0.725 5.075 4.350 -0.000 0.000 0.299 43 T C -1.094 173.614 174.700 0.013 0.000 1.073 43 T CA -0.706 61.412 62.100 0.030 0.000 0.999 43 T CB 2.283 71.163 68.868 0.019 0.000 1.098 43 T HN 0.179 nan 8.240 nan 0.000 0.477 44 A N 2.321 125.141 122.820 -0.000 0.000 2.515 44 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 44 A C -1.232 176.323 177.584 -0.049 0.000 1.059 44 A CA -0.791 51.228 52.037 -0.029 0.000 0.698 44 A CB 1.016 19.992 19.000 -0.040 0.000 1.289 44 A HN 0.677 nan 8.150 nan 0.000 0.404 45 I N 1.925 122.454 120.570 -0.069 0.000 2.331 45 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 45 I C -0.351 175.695 176.117 -0.118 0.000 0.998 45 I CA -0.645 60.602 61.300 -0.087 0.000 1.267 45 I CB 0.870 38.807 38.000 -0.105 0.000 1.386 45 I HN 0.239 nan 8.210 nan 0.000 0.476 46 V N 7.592 127.442 119.914 -0.106 0.000 2.326 46 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 46 V C 0.103 176.160 176.094 -0.062 0.000 1.015 46 V CA -0.536 61.696 62.300 -0.114 0.000 0.823 46 V CB 1.672 33.411 31.823 -0.139 0.000 1.009 46 V HN 0.434 nan 8.190 nan 0.000 0.436 47 L N 6.360 127.540 121.223 -0.071 0.000 2.262 47 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 47 L C -0.349 176.681 176.870 0.265 0.000 1.035 47 L CA -0.252 54.644 54.840 0.092 0.000 0.820 47 L CB 1.190 43.111 42.059 -0.231 0.000 1.204 47 L HN 0.489 nan 8.230 nan 0.000 0.424 48 I N 3.985 124.729 120.570 0.290 0.000 2.297 48 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 48 I C 0.315 176.571 176.117 0.231 0.000 1.033 48 I CA -0.209 61.194 61.300 0.171 0.000 1.253 48 I CB 0.475 38.512 38.000 0.061 0.000 1.396 48 I HN 0.725 nan 8.210 nan 0.000 0.476 49 E N 3.689 124.053 120.200 0.273 0.000 2.416 49 E HA -0.260 4.090 4.350 -0.000 0.000 0.249 49 E C -0.865 175.963 176.600 0.381 0.000 1.124 49 E CA 0.350 56.926 56.400 0.295 0.000 0.732 49 E CB -1.419 28.449 29.700 0.281 0.000 1.286 49 E HN 0.565 nan 8.360 nan 0.000 0.394 50 Y N 1.066 121.584 120.300 0.362 0.000 2.734 50 Y HA 0.084 4.634 4.550 -0.000 0.000 0.353 50 Y C 1.053 177.060 175.900 0.178 0.000 1.244 50 Y CA 0.349 58.667 58.100 0.363 0.000 1.950 50 Y CB 0.124 38.773 38.460 0.316 0.000 2.028 50 Y HN 0.147 nan 8.280 nan 0.000 0.421 51 Q N -0.078 119.841 119.800 0.199 0.000 2.297 51 Q HA 0.261 4.601 4.340 -0.000 0.000 0.268 51 Q C 0.661 176.567 176.000 -0.157 0.000 1.045 51 Q CA -0.972 54.847 55.803 0.027 0.000 0.861 51 Q CB 1.199 29.994 28.738 0.096 0.000 1.344 51 Q HN 0.378 nan 8.270 nan 0.000 0.452 52 N N 0.974 119.428 118.700 -0.410 0.000 2.272 52 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 52 N C 1.119 176.287 175.510 -0.571 0.000 1.014 52 N CA 1.042 53.679 53.050 -0.689 0.000 0.870 52 N CB 0.195 37.657 38.487 -1.709 0.000 0.975 52 N HN 0.577 nan 8.380 nan 0.000 0.433 53 E N -0.109 119.762 120.200 -0.549 0.000 2.130 53 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 53 E C 1.198 177.507 176.600 -0.484 0.000 0.998 53 E CA 1.216 57.248 56.400 -0.612 0.000 0.806 53 E CB -0.087 28.922 29.700 -1.151 0.000 0.738 53 E HN 0.290 nan 8.360 nan 0.000 0.459 54 F N -1.036 118.706 119.950 -0.347 0.000 2.315 54 F HA 0.065 4.592 4.527 -0.000 0.000 0.284 54 F C 2.537 178.222 175.800 -0.193 0.000 1.049 54 F CA 1.427 59.168 58.000 -0.432 0.000 1.323 54 F CB -0.930 37.375 39.000 -1.158 0.000 1.113 54 F HN 0.071 nan 8.300 nan 0.000 0.544 55 T N -2.862 111.681 114.554 -0.018 0.000 2.995 55 T HA 0.072 4.422 4.350 -0.000 0.000 0.269 55 T C 0.718 175.380 174.700 -0.063 0.000 1.091 55 T CA 0.635 62.801 62.100 0.110 0.000 1.128 55 T CB -0.356 68.585 68.868 0.122 0.000 0.891 55 T HN 0.004 nan 8.240 nan 0.000 0.492 56 S N 1.299 116.820 115.700 -0.298 0.000 2.526 56 S HA 0.420 4.889 4.470 -0.000 0.000 0.293 56 S C -1.103 173.221 174.600 -0.459 0.000 1.092 56 S CA -0.934 57.066 58.200 -0.332 0.000 0.980 56 S CB 1.617 64.808 63.200 -0.015 0.000 1.048 56 S HN 0.283 nan 8.310 nan 0.000 0.483 57 D N 1.359 121.539 120.400 -0.366 0.000 2.487 57 D HA 0.343 4.983 4.640 -0.000 0.000 0.243 57 D C 1.268 177.616 176.300 0.080 0.000 1.154 57 D CA 1.821 55.756 54.000 -0.108 0.000 0.876 57 D CB 0.765 41.559 40.800 -0.010 0.000 1.161 57 D HN 0.954 nan 8.370 nan 0.000 0.478 58 G N 1.990 110.857 108.800 0.112 0.000 2.232 58 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 58 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 58 G C 0.763 175.808 174.900 0.241 0.000 0.996 58 G CA -0.005 45.151 45.100 0.092 0.000 0.626 58 G HN 0.815 nan 8.290 nan 0.000 0.509 59 G N 0.130 109.117 108.800 0.313 0.000 2.353 59 G HA2 0.465 4.424 3.960 -0.000 0.000 0.239 59 G HA3 0.465 4.424 3.960 -0.000 0.000 0.239 59 G C 1.258 176.185 174.900 0.045 0.000 1.295 59 G CA 0.421 45.609 45.100 0.148 0.000 0.884 59 G HN 0.866 nan 8.290 nan 0.000 0.537 60 V N 2.768 122.637 119.914 -0.076 0.000 2.594 60 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 60 V C 2.236 178.271 176.094 -0.099 0.000 1.069 60 V CA 1.444 63.687 62.300 -0.096 0.000 1.082 60 V CB -0.385 31.343 31.823 -0.159 0.000 0.680 60 V HN 0.638 nan 8.190 nan 0.000 0.469 61 L N -1.337 119.789 121.223 -0.162 0.000 2.808 61 L HA 0.219 4.559 4.340 -0.000 0.000 0.246 61 L C 1.988 178.900 176.870 0.069 0.000 1.153 61 L CA 0.020 54.812 54.840 -0.080 0.000 0.956 61 L CB -0.285 41.626 42.059 -0.247 0.000 1.270 61 L HN 0.331 nan 8.230 nan 0.000 0.528 62 H N 0.942 120.003 119.070 -0.014 0.000 2.357 62 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 62 H C 2.067 177.427 175.328 0.054 0.000 1.082 62 H CA 1.689 57.760 56.048 0.040 0.000 1.342 62 H CB 0.098 29.884 29.762 0.040 0.000 1.389 62 H HN 0.196 nan 8.280 nan 0.000 0.511 63 G N -0.264 108.477 108.800 -0.099 0.000 2.462 63 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 63 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 63 G C 1.772 176.597 174.900 -0.126 0.000 1.121 63 G CA 0.782 45.800 45.100 -0.137 0.000 0.758 63 G HN 0.605 nan 8.290 nan 0.000 0.559 64 A N 0.143 122.927 122.820 -0.060 0.000 2.016 64 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 64 A C 2.366 179.932 177.584 -0.030 0.000 1.162 64 A CA 1.759 53.785 52.037 -0.018 0.000 0.662 64 A CB -0.162 18.865 19.000 0.045 0.000 0.812 64 A HN 0.873 nan 8.150 nan 0.000 0.450 65 V N -4.266 115.620 119.914 -0.046 0.000 3.643 65 V HA 0.472 4.592 4.120 -0.000 0.000 0.280 65 V C 2.059 178.084 176.094 -0.116 0.000 1.351 65 V CA 0.678 62.963 62.300 -0.024 0.000 1.073 65 V CB -0.636 31.254 31.823 0.111 0.000 0.863 65 V HN 0.373 nan 8.190 nan 0.000 0.436 66 A N 1.521 124.176 122.820 -0.275 0.000 1.873 66 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 66 A C 1.887 179.358 177.584 -0.188 0.000 1.193 66 A CA 2.619 54.486 52.037 -0.283 0.000 0.629 66 A CB -0.907 17.889 19.000 -0.340 0.000 0.826 66 A HN 0.549 nan 8.150 nan 0.000 0.447 67 D N -0.386 119.877 120.400 -0.229 0.000 2.092 67 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 67 D C 2.071 178.048 176.300 -0.538 0.000 0.994 67 D CA 1.683 55.460 54.000 -0.371 0.000 0.828 67 D CB -0.655 39.946 40.800 -0.331 0.000 0.963 67 D HN 0.229 nan 8.370 nan 0.000 0.450 68 V N 0.861 120.555 119.914 -0.366 0.000 2.427 68 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 68 V C 2.517 178.466 176.094 -0.243 0.000 1.051 68 V CA 1.254 63.348 62.300 -0.344 0.000 1.048 68 V CB -0.428 31.197 31.823 -0.331 0.000 0.666 68 V HN 0.212 nan 8.190 nan 0.000 0.456 69 M N -0.897 118.619 119.600 -0.139 0.000 2.149 69 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 69 M C 2.413 178.702 176.300 -0.018 0.000 1.064 69 M CA 1.736 57.015 55.300 -0.036 0.000 1.102 69 M CB -0.439 32.221 32.600 0.100 0.000 1.369 69 M HN 0.337 nan 8.290 nan 0.000 0.408 70 Q N -0.050 119.720 119.800 -0.050 0.000 2.020 70 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 70 Q C 1.779 177.827 176.000 0.080 0.000 0.974 70 Q CA 1.732 57.540 55.803 0.009 0.000 0.829 70 Q CB -0.292 28.438 28.738 -0.014 0.000 0.894 70 Q HN 0.673 nan 8.270 nan 0.000 0.433 71 H N -0.806 118.231 119.070 -0.054 0.000 2.353 71 H HA -0.090 4.465 4.556 -0.000 0.000 0.300 71 H C 2.186 177.476 175.328 -0.063 0.000 1.090 71 H CA 1.660 57.672 56.048 -0.060 0.000 1.327 71 H CB 0.219 29.930 29.762 -0.085 0.000 1.383 71 H HN 0.421 nan 8.280 nan 0.000 0.508 72 T N -2.660 111.912 114.554 0.030 0.000 2.942 72 T HA 0.070 4.419 4.350 -0.000 0.000 0.265 72 T C 1.868 176.577 174.700 0.016 0.000 1.062 72 T CA 0.593 62.689 62.100 -0.007 0.000 1.139 72 T CB -0.299 68.515 68.868 -0.089 0.000 0.883 72 T HN 0.548 nan 8.240 nan 0.000 0.468 73 G N 2.249 111.063 108.800 0.024 0.000 2.283 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 73 G C 0.682 175.605 174.900 0.039 0.000 1.029 73 G CA 0.760 45.883 45.100 0.038 0.000 0.840 73 G HN 0.801 nan 8.290 nan 0.000 0.505 74 M N -1.826 117.786 119.600 0.019 0.000 2.149 74 M HA 0.158 4.638 4.480 -0.000 0.000 0.261 74 M C 2.104 178.461 176.300 0.095 0.000 1.064 74 M CA 2.342 57.655 55.300 0.021 0.000 1.102 74 M CB -0.555 31.996 32.600 -0.081 0.000 1.369 74 M HN 0.289 nan 8.290 nan 0.000 0.408 75 L N 1.012 122.312 121.223 0.129 0.000 1.976 75 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 75 L C 2.747 179.686 176.870 0.115 0.000 1.071 75 L CA 2.360 57.310 54.840 0.184 0.000 0.746 75 L CB -1.296 40.880 42.059 0.194 0.000 0.890 75 L HN 0.447 nan 8.230 nan 0.000 0.432 76 A N -0.744 122.127 122.820 0.084 0.000 1.933 76 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 76 A C 2.049 179.658 177.584 0.042 0.000 1.175 76 A CA 1.819 53.890 52.037 0.056 0.000 0.628 76 A CB -0.763 18.266 19.000 0.049 0.000 0.814 76 A HN 0.606 nan 8.150 nan 0.000 0.444 77 N N -0.154 118.573 118.700 0.045 0.000 2.166 77 N HA -0.097 4.642 4.740 -0.000 0.000 0.186 77 N C 1.694 177.220 175.510 0.026 0.000 1.019 77 N CA 1.899 54.969 53.050 0.034 0.000 0.856 77 N CB -0.847 37.662 38.487 0.037 0.000 0.993 77 N HN 0.487 nan 8.380 nan 0.000 0.426 78 T N 0.868 115.445 114.554 0.038 0.000 2.777 78 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 78 T C 2.161 176.828 174.700 -0.055 0.000 1.040 78 T CA 0.690 62.784 62.100 -0.009 0.000 1.141 78 T CB -0.304 68.562 68.868 -0.002 0.000 0.868 78 T HN -0.033 nan 8.240 nan 0.000 0.444 79 V N 1.703 121.603 119.914 -0.024 0.000 2.332 79 V HA -0.199 3.920 4.120 -0.000 0.000 0.248 79 V C 2.859 178.941 176.094 -0.019 0.000 1.055 79 V CA 1.765 64.051 62.300 -0.024 0.000 1.038 79 V CB -1.160 30.667 31.823 0.006 0.000 0.651 79 V HN 0.538 nan 8.190 nan 0.000 0.450 80 A N -0.438 122.378 122.820 -0.006 0.000 1.877 80 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 80 A C 2.399 179.976 177.584 -0.012 0.000 1.186 80 A CA 1.995 54.030 52.037 -0.004 0.000 0.620 80 A CB -0.695 18.308 19.000 0.005 0.000 0.822 80 A HN 0.320 nan 8.150 nan 0.000 0.443 81 V N -0.401 119.502 119.914 -0.018 0.000 2.332 81 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 81 V C 2.591 178.662 176.094 -0.039 0.000 1.055 81 V CA 2.040 64.326 62.300 -0.024 0.000 1.038 81 V CB -0.679 31.128 31.823 -0.025 0.000 0.651 81 V HN 0.375 nan 8.190 nan 0.000 0.450 82 V N -0.011 119.868 119.914 -0.058 0.000 2.295 82 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 82 V C 2.293 178.363 176.094 -0.040 0.000 1.049 82 V CA 2.260 64.519 62.300 -0.069 0.000 1.024 82 V CB -0.711 31.055 31.823 -0.096 0.000 0.648 82 V HN 0.549 nan 8.190 nan 0.000 0.447 83 D N 0.514 120.897 120.400 -0.027 0.000 2.126 83 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 83 D C 2.169 178.461 176.300 -0.013 0.000 1.001 83 D CA 1.918 55.909 54.000 -0.015 0.000 0.841 83 D CB -0.410 40.385 40.800 -0.008 0.000 0.949 83 D HN 0.448 nan 8.370 nan 0.000 0.446 84 A N 0.381 123.193 122.820 -0.013 0.000 1.969 84 A HA 0.047 4.366 4.320 -0.000 0.000 0.218 84 A C 2.232 179.809 177.584 -0.012 0.000 1.169 84 A CA 1.966 53.997 52.037 -0.009 0.000 0.635 84 A CB -0.535 18.461 19.000 -0.007 0.000 0.810 84 A HN 0.241 nan 8.150 nan 0.000 0.445 85 A N -0.236 122.572 122.820 -0.019 0.000 1.929 85 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 85 A C 2.231 179.804 177.584 -0.019 0.000 1.176 85 A CA 1.122 53.146 52.037 -0.022 0.000 0.628 85 A CB -0.406 18.573 19.000 -0.036 0.000 0.816 85 A HN 0.430 nan 8.150 nan 0.000 0.444 86 R N -0.165 120.324 120.500 -0.018 0.000 2.083 86 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 86 R C 2.300 178.596 176.300 -0.007 0.000 1.137 86 R CA 1.793 57.886 56.100 -0.011 0.000 0.951 86 R CB -0.690 29.605 30.300 -0.008 0.000 0.851 86 R HN 0.717 nan 8.270 nan 0.000 0.434 87 Q N -0.127 119.669 119.800 -0.006 0.000 2.124 87 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 87 Q C 1.792 177.790 176.000 -0.003 0.000 0.977 87 Q CA 1.571 57.372 55.803 -0.003 0.000 0.850 87 Q CB -0.064 28.672 28.738 -0.002 0.000 0.901 87 Q HN 0.330 nan 8.270 nan 0.000 0.429 88 A N -0.088 122.730 122.820 -0.004 0.000 2.238 88 A HA 0.293 4.612 4.320 -0.000 0.000 0.208 88 A C 1.340 178.923 177.584 -0.002 0.000 1.177 88 A CA 0.702 52.738 52.037 -0.002 0.000 0.804 88 A CB -0.281 18.718 19.000 -0.002 0.000 0.823 88 A HN 0.459 nan 8.150 nan 0.000 0.482 89 G N -1.267 107.531 108.800 -0.003 0.000 2.147 89 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.244 89 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.244 89 G C 0.033 174.931 174.900 -0.004 0.000 1.005 89 G CA 0.189 45.287 45.100 -0.002 0.000 0.713 89 G HN 0.799 nan 8.290 nan 0.000 0.515 90 V N 2.490 122.399 119.914 -0.008 0.000 2.383 90 V HA 0.455 4.575 4.120 -0.000 0.000 0.275 90 V C -1.174 174.909 176.094 -0.019 0.000 1.036 90 V CA -1.575 60.718 62.300 -0.011 0.000 0.889 90 V CB 1.541 33.356 31.823 -0.013 0.000 0.985 90 V HN 0.248 nan 8.190 nan 0.000 0.459 91 P HA 0.206 nan 4.420 nan 0.000 0.268 91 P C -0.923 176.350 177.300 -0.045 0.000 1.205 91 P CA -0.151 62.935 63.100 -0.022 0.000 0.771 91 P CB 0.803 32.495 31.700 -0.013 0.000 0.858 92 I N 3.743 124.279 120.570 -0.055 0.000 2.336 92 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 92 I C 0.760 176.815 176.117 -0.104 0.000 0.991 92 I CA -0.760 60.472 61.300 -0.114 0.000 1.227 92 I CB 0.224 38.142 38.000 -0.138 0.000 1.366 92 I HN 0.280 nan 8.210 nan 0.000 0.466 93 M N 5.690 125.203 119.600 -0.144 0.000 2.125 93 M HA 0.386 4.866 4.480 -0.000 0.000 0.321 93 M C -0.465 175.757 176.300 -0.129 0.000 0.983 93 M CA -0.398 54.847 55.300 -0.092 0.000 0.934 93 M CB 1.524 34.073 32.600 -0.085 0.000 1.542 93 M HN 0.399 nan 8.290 nan 0.000 0.424 94 H N 1.759 120.810 119.070 -0.031 0.000 2.473 94 H HA 0.569 5.125 4.556 -0.000 0.000 0.327 94 H C -0.620 174.699 175.328 -0.014 0.000 1.105 94 H CA -0.332 55.712 56.048 -0.006 0.000 1.280 94 H CB 1.755 31.517 29.762 0.000 0.000 1.450 94 H HN 0.798 nan 8.280 nan 0.000 0.492 95 A N 5.861 128.756 122.820 0.125 0.000 2.842 95 A HA 0.304 4.624 4.320 -0.000 0.000 0.339 95 A C -2.606 175.005 177.584 0.046 0.000 1.177 95 A CA -1.430 50.626 52.037 0.032 0.000 0.797 95 A CB 0.339 19.314 19.000 -0.041 0.000 1.094 95 A HN 0.361 nan 8.150 nan 0.000 0.474 96 P HA 0.411 nan 4.420 nan 0.000 0.281 96 P C -0.412 176.830 177.300 -0.097 0.000 1.249 96 P CA -0.296 62.808 63.100 0.007 0.000 0.810 96 P CB 1.685 33.389 31.700 0.006 0.000 1.008 97 I N 1.585 122.043 120.570 -0.187 0.000 2.460 97 I HA 0.475 4.645 4.170 -0.000 0.000 0.298 97 I C -0.291 175.639 176.117 -0.312 0.000 0.989 97 I CA -0.128 60.961 61.300 -0.351 0.000 1.173 97 I CB 1.758 39.457 38.000 -0.502 0.000 1.338 97 I HN 0.507 nan 8.210 nan 0.000 0.456 98 T N 2.568 116.844 114.554 -0.463 0.000 2.843 98 T HA 0.622 4.972 4.350 -0.000 0.000 0.302 98 T C -1.073 173.216 174.700 -0.684 0.000 1.232 98 T CA -0.665 61.274 62.100 -0.269 0.000 1.009 98 T CB 1.554 70.344 68.868 -0.130 0.000 1.254 98 T HN 0.307 nan 8.240 nan 0.000 0.504 99 F N 0.390 120.350 119.950 0.015 0.000 2.574 99 F HA 0.705 5.231 4.527 -0.000 0.000 0.313 99 F C 0.553 176.266 175.800 -0.145 0.000 1.130 99 F CA -1.170 56.806 58.000 -0.039 0.000 0.936 99 F CB 1.893 40.907 39.000 0.022 0.000 1.219 99 F HN 1.039 nan 8.300 nan 0.000 0.445 100 A N 2.102 124.932 122.820 0.017 0.000 2.565 100 A HA 0.095 4.415 4.320 -0.000 0.000 0.237 100 A C 0.350 177.843 177.584 -0.151 0.000 1.053 100 A CA -0.128 51.880 52.037 -0.047 0.000 0.755 100 A CB 0.053 19.037 19.000 -0.026 0.000 0.980 100 A HN 0.839 nan 8.150 nan 0.000 0.506 101 E N 0.867 120.974 120.200 -0.155 0.000 2.452 101 E HA 0.317 4.666 4.350 -0.000 0.000 0.261 101 E C 1.284 177.764 176.600 -0.201 0.000 0.987 101 E CA 1.100 57.369 56.400 -0.220 0.000 0.926 101 E CB 0.067 29.699 29.700 -0.112 0.000 0.934 101 E HN 1.415 nan 8.360 nan 0.000 0.452 102 G N 3.894 112.538 108.800 -0.260 0.000 2.194 102 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.236 102 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.236 102 G C 0.204 175.125 174.900 0.035 0.000 0.987 102 G CA 0.037 45.100 45.100 -0.061 0.000 0.635 102 G HN 0.732 nan 8.290 nan 0.000 0.520 103 Y N -1.464 118.851 120.300 0.025 0.000 3.721 103 Y HA -0.262 4.287 4.550 -0.000 0.000 0.218 103 Y C 2.127 178.042 175.900 0.026 0.000 1.188 103 Y CA 1.186 59.299 58.100 0.021 0.000 1.607 103 Y CB -1.840 36.578 38.460 -0.070 0.000 1.496 103 Y HN 0.854 nan 8.280 nan 0.000 0.626 104 G N -0.036 108.821 108.800 0.096 0.000 2.535 104 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 104 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 104 G C 1.208 176.152 174.900 0.074 0.000 1.122 104 G CA 0.845 45.984 45.100 0.065 0.000 0.769 104 G HN 0.641 nan 8.290 nan 0.000 0.549 105 E N -0.696 119.571 120.200 0.112 0.000 2.511 105 E HA 0.202 4.551 4.350 -0.000 0.000 0.196 105 E C 0.424 177.097 176.600 0.123 0.000 1.066 105 E CA -0.020 56.447 56.400 0.112 0.000 0.871 105 E CB 0.155 29.933 29.700 0.130 0.000 0.863 105 E HN 0.359 nan 8.360 nan 0.000 0.520 106 L N -0.647 120.651 121.223 0.126 0.000 2.309 106 L HA 0.291 4.631 4.340 -0.000 0.000 0.261 106 L C 0.371 177.268 176.870 0.045 0.000 1.021 106 L CA -1.069 53.827 54.840 0.094 0.000 0.823 106 L CB 1.831 43.949 42.059 0.099 0.000 1.366 106 L HN -0.188 nan 8.230 nan 0.000 0.423 107 T N -0.208 114.363 114.554 0.028 0.000 2.934 107 T HA -0.029 4.321 4.350 -0.000 0.000 0.321 107 T C 1.114 175.785 174.700 -0.048 0.000 1.080 107 T CA 0.471 62.572 62.100 0.002 0.000 1.132 107 T CB 0.382 69.276 68.868 0.043 0.000 1.039 107 T HN 0.584 nan 8.240 nan 0.000 0.543 108 R N 1.447 121.854 120.500 -0.155 0.000 2.276 108 R HA 0.037 4.376 4.340 -0.000 0.000 0.203 108 R C 0.304 176.421 176.300 -0.305 0.000 1.017 108 R CA 0.627 56.564 56.100 -0.273 0.000 1.010 108 R CB 0.082 30.137 30.300 -0.408 0.000 0.900 108 R HN 0.594 nan 8.270 nan 0.000 0.469 109 H N 0.245 119.331 119.070 0.027 0.000 2.386 109 H HA 0.240 4.796 4.556 -0.000 0.000 0.232 109 H C -2.223 173.140 175.328 0.059 0.000 1.416 109 H CA -2.734 53.334 56.048 0.034 0.000 1.285 109 H CB 0.180 29.966 29.762 0.041 0.000 1.625 109 H HN 0.117 nan 8.280 nan 0.000 0.521 110 P HA 0.055 nan 4.420 nan 0.000 0.272 110 P C -0.307 177.070 177.300 0.129 0.000 1.230 110 P CA -0.058 63.079 63.100 0.061 0.000 0.788 110 P CB 1.254 32.920 31.700 -0.056 0.000 0.949 111 Y N -1.431 118.876 120.300 0.012 0.000 2.633 111 Y HA 0.659 5.208 4.550 -0.000 0.000 0.339 111 Y C 0.662 176.565 175.900 0.005 0.000 1.045 111 Y CA -0.239 57.865 58.100 0.007 0.000 1.098 111 Y CB 0.666 39.133 38.460 0.013 0.000 1.296 111 Y HN 0.897 nan 8.280 nan 0.000 0.494 112 G N 1.449 110.283 108.800 0.056 0.000 2.569 112 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.259 112 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.259 112 G C 0.299 175.158 174.900 -0.067 0.000 1.263 112 G CA 0.591 45.666 45.100 -0.041 0.000 0.928 112 G HN 1.304 nan 8.290 nan 0.000 0.572 113 I N 0.789 121.315 120.570 -0.072 0.000 2.315 113 I HA 0.041 4.211 4.170 -0.000 0.000 0.248 113 I C 2.645 178.730 176.117 -0.054 0.000 1.117 113 I CA 1.769 63.051 61.300 -0.031 0.000 1.404 113 I CB -0.421 37.581 38.000 0.003 0.000 1.071 113 I HN 0.469 nan 8.210 nan 0.000 0.419 114 L N 0.064 121.226 121.223 -0.101 0.000 2.201 114 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 114 L C 2.437 179.199 176.870 -0.180 0.000 1.105 114 L CA 1.119 55.879 54.840 -0.134 0.000 0.775 114 L CB -0.711 41.269 42.059 -0.131 0.000 0.913 114 L HN 0.243 nan 8.230 nan 0.000 0.440 115 K N 0.591 120.910 120.400 -0.135 0.000 2.113 115 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 115 K C 1.995 178.515 176.600 -0.133 0.000 1.047 115 K CA 1.601 57.818 56.287 -0.117 0.000 0.928 115 K CB -0.271 32.202 32.500 -0.044 0.000 0.716 115 K HN 0.339 nan 8.250 nan 0.000 0.446 116 G N 0.021 108.762 108.800 -0.098 0.000 2.403 116 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 116 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 116 G C 1.449 176.277 174.900 -0.121 0.000 1.154 116 G CA 0.631 45.684 45.100 -0.078 0.000 0.784 116 G HN 0.192 nan 8.290 nan 0.000 0.538 117 V N 0.607 120.431 119.914 -0.149 0.000 2.332 117 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 117 V C 2.986 178.811 176.094 -0.449 0.000 1.055 117 V CA 1.553 63.735 62.300 -0.197 0.000 1.038 117 V CB -0.351 31.351 31.823 -0.202 0.000 0.651 117 V HN 0.247 nan 8.190 nan 0.000 0.450 118 V N 0.159 119.698 119.914 -0.624 0.000 2.255 118 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 118 V C 2.259 178.071 176.094 -0.471 0.000 1.038 118 V CA 2.170 63.910 62.300 -0.935 0.000 1.008 118 V CB -0.715 30.675 31.823 -0.721 0.000 0.645 118 V HN 0.533 nan 8.190 nan 0.000 0.449 119 D N 0.836 121.080 120.400 -0.260 0.000 2.182 119 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 119 D C 1.985 178.227 176.300 -0.096 0.000 0.986 119 D CA 1.617 55.537 54.000 -0.135 0.000 0.847 119 D CB -0.416 40.332 40.800 -0.087 0.000 0.942 119 D HN 0.516 nan 8.370 nan 0.000 0.467 120 G N -0.267 108.467 108.800 -0.110 0.000 3.042 120 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.212 120 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.212 120 G C 0.282 175.154 174.900 -0.047 0.000 1.166 120 G CA -0.311 44.746 45.100 -0.071 0.000 0.767 120 G HN 0.125 nan 8.290 nan 0.000 0.546 121 K N -0.715 119.675 120.400 -0.016 0.000 3.096 121 K HA -0.173 4.147 4.320 -0.000 0.000 0.266 121 K C 0.493 177.148 176.600 0.092 0.000 1.043 121 K CA 0.238 56.607 56.287 0.136 0.000 0.758 121 K CB -1.922 30.639 32.500 0.101 0.000 1.260 121 K HN 0.517 nan 8.250 nan 0.000 0.481 122 A N 0.157 123.002 122.820 0.042 0.000 2.316 122 A HA 0.630 4.950 4.320 -0.000 0.000 0.284 122 A C 0.597 178.268 177.584 0.145 0.000 1.115 122 A CA -0.131 51.821 52.037 -0.141 0.000 0.812 122 A CB -0.186 18.654 19.000 -0.267 0.000 1.064 122 A HN 0.432 nan 8.150 nan 0.000 0.489 123 F N -0.231 119.756 119.950 0.061 0.000 3.080 123 F HA -0.172 4.354 4.527 -0.000 0.000 0.292 123 F C 0.397 176.311 175.800 0.190 0.000 0.891 123 F CA 0.210 58.284 58.000 0.123 0.000 1.086 123 F CB -2.204 36.948 39.000 0.253 0.000 1.095 123 F HN 0.283 nan 8.300 nan 0.000 0.633 124 V N 0.883 120.914 119.914 0.194 0.000 2.572 124 V HA 0.012 4.132 4.120 -0.000 0.000 0.291 124 V C 0.972 177.104 176.094 0.063 0.000 1.039 124 V CA -0.553 61.794 62.300 0.078 0.000 1.055 124 V CB 1.293 33.110 31.823 -0.011 0.000 0.969 124 V HN 0.250 nan 8.190 nan 0.000 0.482 125 K N 3.347 123.766 120.400 0.033 0.000 2.489 125 K HA 0.299 4.619 4.320 -0.000 0.000 0.278 125 K C 1.229 177.829 176.600 -0.000 0.000 1.000 125 K CA 1.018 57.308 56.287 0.005 0.000 1.012 125 K CB 0.145 32.630 32.500 -0.024 0.000 0.903 125 K HN 1.084 nan 8.250 nan 0.000 0.485 126 G N 2.122 110.922 108.800 0.000 0.000 2.162 126 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 126 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 126 G C 0.127 175.041 174.900 0.024 0.000 0.976 126 G CA 0.753 45.856 45.100 0.005 0.000 0.655 126 G HN 0.823 nan 8.290 nan 0.000 0.533 127 T N -4.189 110.385 114.554 0.033 0.000 2.944 127 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 127 T C 0.943 175.702 174.700 0.098 0.000 1.010 127 T CA 0.205 62.347 62.100 0.070 0.000 1.025 127 T CB 1.836 70.744 68.868 0.066 0.000 1.079 127 T HN 0.732 nan 8.240 nan 0.000 0.516 128 W N 1.921 123.200 121.300 -0.035 0.000 2.321 128 W HA -0.006 4.653 4.660 -0.000 0.000 0.306 128 W C 2.203 178.692 176.519 -0.051 0.000 1.217 128 W CA 2.162 59.483 57.345 -0.040 0.000 1.257 128 W CB -0.936 28.497 29.460 -0.046 0.000 1.145 128 W HN 0.913 nan 8.180 nan 0.000 0.509 129 G N 0.074 108.851 108.800 -0.038 0.000 2.442 129 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 129 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 129 G C 1.547 176.264 174.900 -0.305 0.000 1.141 129 G CA 1.374 46.292 45.100 -0.303 0.000 0.763 129 G HN 0.505 nan 8.290 nan 0.000 0.554 130 A N 0.182 122.931 122.820 -0.117 0.000 2.169 130 A HA 0.667 4.987 4.320 -0.000 0.000 0.212 130 A C 1.634 179.182 177.584 -0.060 0.000 1.153 130 A CA 0.988 53.028 52.037 0.006 0.000 0.756 130 A CB -0.275 18.759 19.000 0.056 0.000 0.813 130 A HN 0.776 nan 8.150 nan 0.000 0.471 131 A N 0.002 122.727 122.820 -0.159 0.000 2.425 131 A HA 0.507 4.827 4.320 -0.000 0.000 0.249 131 A C 0.155 177.634 177.584 -0.175 0.000 1.084 131 A CA -0.369 51.573 52.037 -0.158 0.000 0.781 131 A CB -0.201 18.695 19.000 -0.174 0.000 1.019 131 A HN 0.385 nan 8.150 nan 0.000 0.490 132 I N 2.068 122.567 120.570 -0.118 0.000 2.618 132 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 132 I C 0.776 176.838 176.117 -0.092 0.000 1.146 132 I CA 0.206 61.452 61.300 -0.089 0.000 1.425 132 I CB 0.840 38.736 38.000 -0.174 0.000 1.383 132 I HN 0.472 nan 8.210 nan 0.000 0.562 133 V N 7.307 127.204 119.914 -0.028 0.000 2.788 133 V HA -0.124 3.996 4.120 -0.000 0.000 0.307 133 V C 1.118 177.212 176.094 0.000 0.000 1.069 133 V CA 0.373 62.660 62.300 -0.022 0.000 1.173 133 V CB 0.763 32.631 31.823 0.075 0.000 0.925 133 V HN 0.789 nan 8.190 nan 0.000 0.492 134 D N 3.732 124.138 120.400 0.011 0.000 2.117 134 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 134 D C 1.858 178.172 176.300 0.025 0.000 0.987 134 D CA 1.535 55.547 54.000 0.020 0.000 0.829 134 D CB 0.068 40.897 40.800 0.048 0.000 0.961 134 D HN 0.778 nan 8.370 nan 0.000 0.460 135 E N -0.044 120.181 120.200 0.041 0.000 2.219 135 E HA -0.102 4.247 4.350 -0.000 0.000 0.198 135 E C 1.474 178.093 176.600 0.032 0.000 0.998 135 E CA 0.591 57.016 56.400 0.041 0.000 0.818 135 E CB -0.105 29.631 29.700 0.059 0.000 0.741 135 E HN 0.327 nan 8.360 nan 0.000 0.477 136 L N -0.624 120.620 121.223 0.036 0.000 2.959 136 L HA 0.380 4.720 4.340 -0.000 0.000 0.259 136 L C 0.242 177.123 176.870 0.017 0.000 1.185 136 L CA -0.605 54.267 54.840 0.053 0.000 0.998 136 L CB 0.296 42.395 42.059 0.067 0.000 1.337 136 L HN -0.086 nan 8.230 nan 0.000 0.555 137 A N 1.651 124.449 122.820 -0.036 0.000 2.598 137 A HA 0.131 4.451 4.320 -0.000 0.000 0.239 137 A C -2.055 175.473 177.584 -0.092 0.000 1.032 137 A CA -0.562 51.417 52.037 -0.095 0.000 0.760 137 A CB -0.761 18.211 19.000 -0.046 0.000 0.946 137 A HN 0.024 nan 8.150 nan 0.000 0.512 138 P HA 0.279 nan 4.420 nan 0.000 0.264 138 P C -0.210 177.082 177.300 -0.014 0.000 1.193 138 P CA 0.233 63.288 63.100 -0.075 0.000 0.763 138 P CB 0.559 32.184 31.700 -0.124 0.000 0.810 139 V N -1.534 118.394 119.914 0.024 0.000 3.160 139 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 139 V C 0.316 176.421 176.094 0.018 0.000 1.181 139 V CA -1.124 61.185 62.300 0.014 0.000 1.047 139 V CB 0.538 32.369 31.823 0.013 0.000 1.068 139 V HN 0.542 nan 8.190 nan 0.000 0.441 140 N N -0.036 118.671 118.700 0.011 0.000 2.034 140 N HA 0.393 5.133 4.740 -0.000 0.000 0.293 140 N C 1.453 176.971 175.510 0.013 0.000 1.336 140 N CA 1.392 54.448 53.050 0.010 0.000 0.819 140 N CB -0.557 37.935 38.487 0.007 0.000 1.071 140 N HN 2.651 nan 8.380 nan 0.000 0.495 141 G N 0.633 109.441 108.800 0.014 0.000 2.284 141 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 141 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 141 G C -0.016 174.896 174.900 0.020 0.000 1.009 141 G CA 0.252 45.360 45.100 0.014 0.000 0.625 141 G HN 0.848 nan 8.290 nan 0.000 0.501 142 D N 0.639 121.057 120.400 0.030 0.000 2.368 142 D HA 0.522 5.162 4.640 -0.000 0.000 0.240 142 D C 0.623 176.952 176.300 0.049 0.000 1.169 142 D CA 0.335 54.365 54.000 0.049 0.000 0.906 142 D CB 1.048 41.910 40.800 0.104 0.000 1.187 142 D HN 0.368 nan 8.370 nan 0.000 0.435 143 I N 0.902 121.505 120.570 0.054 0.000 2.406 143 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 143 I C -0.536 175.619 176.117 0.064 0.000 0.999 143 I CA -0.876 60.448 61.300 0.041 0.000 1.124 143 I CB 1.892 39.905 38.000 0.021 0.000 1.289 143 I HN -0.090 nan 8.210 nan 0.000 0.441 144 V N 7.139 127.080 119.914 0.045 0.000 2.333 144 V HA 0.308 4.427 4.120 -0.000 0.000 0.274 144 V C 0.402 176.502 176.094 0.011 0.000 1.028 144 V CA -0.669 61.657 62.300 0.044 0.000 0.851 144 V CB 1.175 33.003 31.823 0.008 0.000 1.000 144 V HN 0.413 nan 8.190 nan 0.000 0.456 145 I N 4.507 125.079 120.570 0.004 0.000 2.692 145 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 145 I C 0.648 176.739 176.117 -0.043 0.000 1.159 145 I CA 0.331 61.613 61.300 -0.029 0.000 1.423 145 I CB 0.600 38.564 38.000 -0.061 0.000 1.380 145 I HN 0.701 nan 8.210 nan 0.000 0.580 146 E N 2.480 122.648 120.200 -0.053 0.000 2.227 146 E HA 0.585 4.934 4.350 -0.000 0.000 0.268 146 E C 0.465 177.017 176.600 -0.081 0.000 0.907 146 E CA -0.227 56.134 56.400 -0.066 0.000 0.786 146 E CB 1.886 31.551 29.700 -0.058 0.000 1.191 146 E HN 0.798 nan 8.360 nan 0.000 0.411 147 G N 2.424 111.163 108.800 -0.101 0.000 2.201 147 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.212 147 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.212 147 G C 0.251 175.065 174.900 -0.143 0.000 0.994 147 G CA -0.122 44.912 45.100 -0.109 0.000 0.644 147 G HN 0.405 nan 8.290 nan 0.000 0.508 148 K N 0.751 121.055 120.400 -0.159 0.000 2.453 148 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 148 K C 1.209 177.638 176.600 -0.285 0.000 1.045 148 K CA 0.192 56.371 56.287 -0.180 0.000 1.059 148 K CB 0.220 32.621 32.500 -0.165 0.000 0.901 148 K HN 0.144 nan 8.250 nan 0.000 0.475 149 R N 2.384 122.762 120.500 -0.202 0.000 2.507 149 R HA 0.167 4.507 4.340 -0.000 0.000 0.230 149 R C 0.653 176.982 176.300 0.047 0.000 0.897 149 R CA 0.345 56.323 56.100 -0.204 0.000 1.006 149 R CB 0.992 31.241 30.300 -0.085 0.000 1.341 149 R HN 0.762 nan 8.270 nan 0.000 0.604 150 G N -0.278 108.531 108.800 0.014 0.000 3.122 150 G HA2 0.373 4.332 3.960 -0.000 0.000 0.180 150 G HA3 0.373 4.332 3.960 -0.000 0.000 0.180 150 G C 0.350 175.258 174.900 0.014 0.000 1.279 150 G CA -0.414 44.711 45.100 0.042 0.000 0.987 150 G HN -0.083 nan 8.290 nan 0.000 0.589 151 L N -0.296 120.936 121.223 0.014 0.000 2.316 151 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 151 L C 0.584 177.459 176.870 0.009 0.000 1.070 151 L CA 0.577 55.425 54.840 0.014 0.000 0.820 151 L CB -0.793 41.278 42.059 0.020 0.000 0.992 151 L HN 0.387 nan 8.230 nan 0.000 0.466 152 D N 0.377 120.790 120.400 0.020 0.000 2.336 152 D HA 0.046 4.686 4.640 -0.000 0.000 0.249 152 D C 1.104 177.419 176.300 0.024 0.000 1.213 152 D CA 0.199 54.227 54.000 0.046 0.000 0.870 152 D CB 1.373 42.220 40.800 0.078 0.000 1.076 152 D HN 0.005 nan 8.370 nan 0.000 0.483 153 T N 3.330 117.860 114.554 -0.040 0.000 2.778 153 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 153 T C 1.501 176.097 174.700 -0.174 0.000 1.050 153 T CA 1.162 63.167 62.100 -0.160 0.000 1.137 153 T CB -0.283 68.408 68.868 -0.295 0.000 0.860 153 T HN 0.452 nan 8.240 nan 0.000 0.468 154 F N 0.914 120.850 119.950 -0.024 0.000 2.615 154 F HA 0.320 4.847 4.527 -0.000 0.000 0.297 154 F C 2.433 178.238 175.800 0.009 0.000 1.124 154 F CA 0.208 58.206 58.000 -0.002 0.000 1.451 154 F CB -0.317 38.690 39.000 0.013 0.000 1.103 154 F HN 0.121 nan 8.300 nan 0.000 0.569 155 A N -0.641 122.278 122.820 0.164 0.000 2.067 155 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 155 A C 1.604 179.222 177.584 0.055 0.000 1.156 155 A CA 1.412 53.509 52.037 0.101 0.000 0.683 155 A CB -0.567 18.476 19.000 0.073 0.000 0.808 155 A HN 0.259 nan 8.150 nan 0.000 0.455 156 S N -1.435 114.279 115.700 0.023 0.000 3.073 156 S HA 0.349 4.819 4.470 -0.000 0.000 0.252 156 S C 0.119 174.701 174.600 -0.031 0.000 0.953 156 S CA 0.307 58.504 58.200 -0.005 0.000 1.105 156 S CB -0.667 62.520 63.200 -0.022 0.000 1.070 156 S HN 0.775 nan 8.310 nan 0.000 0.574 157 T N -0.463 114.077 114.554 -0.023 0.000 2.804 157 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 157 T C -0.224 174.468 174.700 -0.013 0.000 1.099 157 T CA -0.485 61.587 62.100 -0.046 0.000 1.011 157 T CB 1.077 69.890 68.868 -0.092 0.000 1.291 157 T HN 0.051 nan 8.240 nan 0.000 0.523 158 N N 0.384 119.072 118.700 -0.019 0.000 2.276 158 N HA 0.121 4.861 4.740 -0.000 0.000 0.212 158 N C 1.332 176.885 175.510 0.073 0.000 1.127 158 N CA -0.326 52.746 53.050 0.036 0.000 0.834 158 N CB -0.306 38.177 38.487 -0.006 0.000 1.014 158 N HN 0.441 nan 8.380 nan 0.000 0.491 159 L N 0.700 121.906 121.223 -0.028 0.000 1.989 159 L HA -0.143 4.196 4.340 -0.000 0.000 0.211 159 L C 1.757 178.640 176.870 0.022 0.000 1.071 159 L CA 1.950 56.721 54.840 -0.114 0.000 0.749 159 L CB -0.845 40.965 42.059 -0.414 0.000 0.890 159 L HN 0.113 nan 8.230 nan 0.000 0.431 160 D N -1.172 119.329 120.400 0.170 0.000 2.104 160 D HA -0.282 4.357 4.640 -0.000 0.000 0.194 160 D C 2.152 178.618 176.300 0.277 0.000 0.994 160 D CA 1.493 55.716 54.000 0.372 0.000 0.830 160 D CB -0.282 40.793 40.800 0.459 0.000 0.959 160 D HN 0.412 nan 8.370 nan 0.000 0.452 161 F N 0.912 120.932 119.950 0.117 0.000 2.069 161 F HA -0.165 4.361 4.527 -0.000 0.000 0.298 161 F C 2.350 178.193 175.800 0.071 0.000 1.113 161 F CA 1.425 59.474 58.000 0.083 0.000 1.214 161 F CB -0.276 38.754 39.000 0.050 0.000 0.978 161 F HN -0.059 nan 8.300 nan 0.000 0.474 162 I N -0.102 120.633 120.570 0.276 0.000 2.179 162 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 162 I C 2.371 178.520 176.117 0.053 0.000 1.088 162 I CA 1.196 62.589 61.300 0.155 0.000 1.357 162 I CB -0.546 37.538 38.000 0.140 0.000 1.051 162 I HN 0.193 nan 8.210 nan 0.000 0.409 163 L N 0.087 121.357 121.223 0.078 0.000 1.989 163 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 163 L C 2.846 179.798 176.870 0.136 0.000 1.071 163 L CA 1.312 56.220 54.840 0.113 0.000 0.749 163 L CB -0.626 41.516 42.059 0.137 0.000 0.890 163 L HN 0.219 nan 8.230 nan 0.000 0.431 164 R N -0.710 119.859 120.500 0.114 0.000 2.081 164 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 164 R C 2.483 178.720 176.300 -0.105 0.000 1.131 164 R CA 1.405 57.511 56.100 0.009 0.000 0.960 164 R CB -1.098 29.184 30.300 -0.029 0.000 0.856 164 R HN 0.266 nan 8.270 nan 0.000 0.436 165 S N 0.985 116.555 115.700 -0.216 0.000 2.356 165 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 165 S C 1.483 176.032 174.600 -0.084 0.000 1.032 165 S CA 1.256 59.322 58.200 -0.223 0.000 1.005 165 S CB 0.054 63.069 63.200 -0.309 0.000 0.867 165 S HN 0.283 nan 8.310 nan 0.000 0.449 166 K N 0.271 120.649 120.400 -0.037 0.000 2.525 166 K HA 0.120 4.440 4.320 -0.000 0.000 0.192 166 K C 1.080 177.682 176.600 0.005 0.000 1.029 166 K CA 0.492 56.777 56.287 -0.004 0.000 1.029 166 K CB -0.285 32.223 32.500 0.014 0.000 0.814 166 K HN 0.506 nan 8.250 nan 0.000 0.503 167 G N 1.647 110.448 108.800 0.001 0.000 2.249 167 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 167 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 167 G C 0.036 174.959 174.900 0.038 0.000 1.036 167 G CA -0.014 45.090 45.100 0.007 0.000 0.824 167 G HN 0.153 nan 8.290 nan 0.000 0.504 168 V N 1.026 120.991 119.914 0.085 0.000 2.461 168 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 168 V C 1.057 177.291 176.094 0.233 0.000 1.047 168 V CA 0.556 62.934 62.300 0.131 0.000 0.955 168 V CB 1.576 33.474 31.823 0.124 0.000 0.988 168 V HN 0.562 nan 8.190 nan 0.000 0.471 169 D N 1.764 122.271 120.400 0.178 0.000 2.449 169 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 169 D C 0.519 176.991 176.300 0.287 0.000 1.094 169 D CA 0.057 54.172 54.000 0.191 0.000 0.846 169 D CB 0.445 41.254 40.800 0.015 0.000 1.003 169 D HN 0.437 nan 8.370 nan 0.000 0.504 170 T N 1.808 116.486 114.554 0.208 0.000 2.791 170 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 170 T C 0.022 174.788 174.700 0.110 0.000 0.999 170 T CA -0.755 61.436 62.100 0.152 0.000 0.952 170 T CB 1.088 70.005 68.868 0.082 0.000 0.938 170 T HN 0.213 nan 8.240 nan 0.000 0.444 171 I N 0.650 121.271 120.570 0.084 0.000 2.404 171 I HA 0.785 4.955 4.170 -0.000 0.000 0.293 171 I C -0.764 175.352 176.117 -0.001 0.000 0.992 171 I CA -1.177 60.117 61.300 -0.011 0.000 1.149 171 I CB 1.503 39.429 38.000 -0.124 0.000 1.315 171 I HN 0.170 nan 8.210 nan 0.000 0.446 172 V N 7.195 127.097 119.914 -0.019 0.000 2.333 172 V HA 0.386 4.506 4.120 -0.000 0.000 0.274 172 V C 0.254 176.332 176.094 -0.028 0.000 1.028 172 V CA -0.442 61.849 62.300 -0.014 0.000 0.851 172 V CB 0.979 32.796 31.823 -0.011 0.000 1.000 172 V HN 0.573 nan 8.190 nan 0.000 0.456 173 L N 4.746 125.954 121.223 -0.025 0.000 2.307 173 L HA 0.885 5.225 4.340 -0.000 0.000 0.282 173 L C 0.731 177.611 176.870 0.016 0.000 1.051 173 L CA -0.119 54.708 54.840 -0.023 0.000 0.804 173 L CB 1.405 43.431 42.059 -0.055 0.000 1.197 173 L HN 0.722 nan 8.230 nan 0.000 0.431 174 G N 0.319 109.156 108.800 0.061 0.000 2.730 174 G HA2 0.801 4.761 3.960 -0.000 0.000 0.289 174 G HA3 0.801 4.761 3.960 -0.000 0.000 0.289 174 G C -0.455 174.524 174.900 0.132 0.000 1.341 174 G CA -0.209 44.967 45.100 0.126 0.000 0.932 174 G HN 0.971 nan 8.290 nan 0.000 0.481 175 G N -1.490 107.231 108.800 -0.132 0.000 2.337 175 G HA2 0.318 4.278 3.960 -0.000 0.000 0.197 175 G HA3 0.318 4.278 3.960 -0.000 0.000 0.197 175 G C -1.135 173.327 174.900 -0.729 0.000 1.238 175 G CA -0.580 44.135 45.100 -0.642 0.000 1.119 175 G HN 0.965 nan 8.290 nan 0.000 0.514 176 F N -0.054 119.665 119.950 -0.385 0.000 2.577 176 F HA 0.769 5.296 4.527 -0.000 0.000 0.318 176 F C 0.642 176.286 175.800 -0.261 0.000 1.065 176 F CA -0.926 56.802 58.000 -0.453 0.000 0.929 176 F CB 1.971 40.395 39.000 -0.959 0.000 1.237 176 F HN 0.405 nan 8.300 nan 0.000 0.468 177 L N 1.345 122.564 121.223 -0.007 0.000 2.357 177 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 177 L C 1.135 178.012 176.870 0.012 0.000 1.080 177 L CA -0.358 54.461 54.840 -0.035 0.000 0.803 177 L CB 1.424 43.490 42.059 0.012 0.000 1.174 177 L HN 0.762 nan 8.230 nan 0.000 0.443 178 T N 0.214 114.782 114.554 0.024 0.000 2.635 178 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 178 T C 1.363 176.141 174.700 0.131 0.000 1.040 178 T CA 2.018 64.173 62.100 0.091 0.000 1.156 178 T CB -0.263 68.640 68.868 0.058 0.000 0.863 178 T HN 0.760 nan 8.240 nan 0.000 0.430 179 N N -0.024 118.723 118.700 0.077 0.000 2.322 179 N HA 0.104 4.844 4.740 -0.000 0.000 0.194 179 N C 1.157 176.710 175.510 0.072 0.000 1.126 179 N CA -0.033 53.067 53.050 0.083 0.000 0.845 179 N CB -0.522 37.995 38.487 0.050 0.000 0.976 179 N HN 0.422 nan 8.380 nan 0.000 0.475 180 C N -0.802 118.537 119.300 0.065 0.000 3.206 180 C HA 0.298 4.758 4.460 -0.000 0.000 0.150 180 C C 2.447 177.461 174.990 0.040 0.000 2.574 180 C CA 0.322 59.372 59.018 0.053 0.000 1.004 180 C CB -0.069 27.712 27.740 0.068 0.000 1.377 180 C HN 0.534 nan 8.230 nan 0.000 0.699 181 C N 1.279 120.606 119.300 0.045 0.000 2.457 181 C HA 0.041 4.500 4.460 -0.000 0.000 0.278 181 C C 2.521 177.517 174.990 0.010 0.000 1.309 181 C CA 0.923 59.958 59.018 0.029 0.000 1.735 181 C CB -1.380 26.385 27.740 0.041 0.000 1.992 181 C HN 0.616 nan 8.230 nan 0.000 0.493 182 V N 1.006 120.928 119.914 0.014 0.000 2.343 182 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 182 V C 2.544 178.607 176.094 -0.053 0.000 1.051 182 V CA 2.101 64.395 62.300 -0.011 0.000 1.036 182 V CB -0.708 31.134 31.823 0.032 0.000 0.654 182 V HN 0.591 nan 8.190 nan 0.000 0.451 183 E N -0.024 120.176 120.200 0.000 0.000 2.047 183 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 183 E C 2.432 178.966 176.600 -0.110 0.000 0.987 183 E CA 1.463 57.836 56.400 -0.045 0.000 0.799 183 E CB -0.056 29.679 29.700 0.059 0.000 0.752 183 E HN 0.572 nan 8.360 nan 0.000 0.449 184 S N -0.085 115.581 115.700 -0.056 0.000 2.356 184 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 184 S C 2.042 176.638 174.600 -0.006 0.000 1.032 184 S CA 1.600 59.771 58.200 -0.048 0.000 1.005 184 S CB -0.357 62.839 63.200 -0.006 0.000 0.867 184 S HN 0.323 nan 8.310 nan 0.000 0.449 185 T N 2.485 117.056 114.554 0.028 0.000 2.746 185 T HA -0.058 4.291 4.350 -0.000 0.000 0.267 185 T C 1.797 176.594 174.700 0.161 0.000 1.039 185 T CA 1.412 63.594 62.100 0.136 0.000 1.142 185 T CB -0.315 68.565 68.868 0.019 0.000 0.866 185 T HN 0.407 nan 8.240 nan 0.000 0.444 186 M N 0.902 120.498 119.600 -0.007 0.000 2.086 186 M HA -0.125 4.354 4.480 -0.000 0.000 0.261 186 M C 2.332 178.602 176.300 -0.049 0.000 1.067 186 M CA 1.671 56.939 55.300 -0.054 0.000 1.116 186 M CB -0.100 32.357 32.600 -0.239 0.000 1.348 186 M HN 0.055 nan 8.290 nan 0.000 0.407 187 R N -0.526 119.838 120.500 -0.226 0.000 2.081 187 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 187 R C 2.054 178.304 176.300 -0.084 0.000 1.131 187 R CA 2.114 57.981 56.100 -0.389 0.000 0.960 187 R CB -0.761 29.128 30.300 -0.683 0.000 0.856 187 R HN 0.447 nan 8.270 nan 0.000 0.436 188 T N -0.208 114.303 114.554 -0.073 0.000 2.867 188 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 188 T C 1.886 176.401 174.700 -0.309 0.000 1.057 188 T CA 1.241 63.252 62.100 -0.147 0.000 1.136 188 T CB -0.385 68.414 68.868 -0.114 0.000 0.874 188 T HN 0.523 nan 8.240 nan 0.000 0.466 189 G N 0.218 108.912 108.800 -0.177 0.000 2.446 189 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 189 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 189 G C 1.340 176.336 174.900 0.160 0.000 1.168 189 G CA 0.763 45.838 45.100 -0.042 0.000 0.771 189 G HN 0.512 nan 8.290 nan 0.000 0.551 190 Y N 1.459 121.803 120.300 0.074 0.000 2.114 190 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 190 Y C 2.915 178.853 175.900 0.063 0.000 1.143 190 Y CA 2.079 60.251 58.100 0.120 0.000 1.135 190 Y CB 0.004 38.623 38.460 0.264 0.000 0.980 190 Y HN 0.148 nan 8.280 nan 0.000 0.499 191 E N 0.371 120.672 120.200 0.168 0.000 2.130 191 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 191 E C 2.025 178.573 176.600 -0.086 0.000 0.998 191 E CA 1.487 57.915 56.400 0.046 0.000 0.806 191 E CB -0.296 29.426 29.700 0.037 0.000 0.738 191 E HN 0.546 nan 8.360 nan 0.000 0.459 192 R N -0.880 119.552 120.500 -0.113 0.000 2.317 192 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 192 R C 1.030 177.160 176.300 -0.285 0.000 0.914 192 R CA 0.523 56.525 56.100 -0.164 0.000 1.060 192 R CB 0.443 30.666 30.300 -0.128 0.000 1.015 192 R HN 0.225 nan 8.270 nan 0.000 0.498 193 G N 0.699 109.349 108.800 -0.250 0.000 2.141 193 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 193 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 193 G C 0.012 174.712 174.900 -0.334 0.000 0.982 193 G CA -0.385 44.526 45.100 -0.316 0.000 0.662 193 G HN 0.176 nan 8.290 nan 0.000 0.527 194 F N 0.264 120.159 119.950 -0.092 0.000 2.450 194 F HA 0.466 4.993 4.527 -0.000 0.000 0.339 194 F C 1.332 177.119 175.800 -0.022 0.000 1.146 194 F CA -0.251 57.731 58.000 -0.029 0.000 1.267 194 F CB 0.589 39.608 39.000 0.031 0.000 1.178 194 F HN 0.095 nan 8.300 nan 0.000 0.585 195 R N 2.004 122.617 120.500 0.188 0.000 2.242 195 R HA 0.406 4.745 4.340 -0.000 0.000 0.334 195 R C -1.603 174.799 176.300 0.170 0.000 1.071 195 R CA -0.248 55.934 56.100 0.137 0.000 0.922 195 R CB 0.084 30.437 30.300 0.088 0.000 1.023 195 R HN 0.512 nan 8.270 nan 0.000 0.458 196 V N 7.189 127.207 119.914 0.173 0.000 2.407 196 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 196 V C 0.416 176.559 176.094 0.081 0.000 1.037 196 V CA -0.533 61.844 62.300 0.128 0.000 0.900 196 V CB 1.423 33.330 31.823 0.140 0.000 0.983 196 V HN 0.692 nan 8.190 nan 0.000 0.459 197 I N 4.386 124.984 120.570 0.045 0.000 2.406 197 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 197 I C 0.178 176.296 176.117 0.002 0.000 0.999 197 I CA -0.319 61.000 61.300 0.032 0.000 1.124 197 I CB 2.274 40.295 38.000 0.035 0.000 1.289 197 I HN 0.690 nan 8.210 nan 0.000 0.441 198 T N 4.543 119.097 114.554 -0.001 0.000 2.771 198 T HA 0.549 4.898 4.350 -0.000 0.000 0.281 198 T C -0.312 174.445 174.700 0.095 0.000 0.982 198 T CA -0.760 61.335 62.100 -0.008 0.000 0.978 198 T CB 1.235 70.000 68.868 -0.172 0.000 0.930 198 T HN 0.326 nan 8.240 nan 0.000 0.447 199 L N 4.510 125.786 121.223 0.089 0.000 2.385 199 L HA 0.204 4.543 4.340 -0.000 0.000 0.285 199 L C 2.085 179.030 176.870 0.124 0.000 1.125 199 L CA -0.599 54.294 54.840 0.090 0.000 0.890 199 L CB 0.200 42.297 42.059 0.063 0.000 1.251 199 L HN 1.025 nan 8.230 nan 0.000 0.445 200 T N -2.553 112.073 114.554 0.121 0.000 2.929 200 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 200 T C 0.926 175.668 174.700 0.069 0.000 1.085 200 T CA 1.098 63.248 62.100 0.082 0.000 1.125 200 T CB -0.172 68.716 68.868 0.033 0.000 0.874 200 T HN 0.659 nan 8.240 nan 0.000 0.494 201 D N -0.630 119.811 120.400 0.069 0.000 2.559 201 D HA 0.172 4.812 4.640 -0.000 0.000 0.234 201 D C 0.238 176.565 176.300 0.046 0.000 1.226 201 D CA -0.664 53.374 54.000 0.063 0.000 0.830 201 D CB -0.860 39.967 40.800 0.045 0.000 1.028 201 D HN 0.463 nan 8.370 nan 0.000 0.492 202 C N 0.807 120.137 119.300 0.050 0.000 2.969 202 C HA 0.423 4.883 4.460 -0.000 0.000 0.260 202 C C 0.307 175.277 174.990 -0.032 0.000 1.618 202 C CA -0.647 58.394 59.018 0.039 0.000 1.774 202 C CB -0.663 27.126 27.740 0.081 0.000 3.063 202 C HN 0.354 nan 8.230 nan 0.000 0.506 203 V N -1.453 118.435 119.914 -0.043 0.000 3.001 203 V HA 1.062 5.182 4.120 -0.000 0.000 0.314 203 V C -0.405 175.588 176.094 -0.167 0.000 1.099 203 V CA -0.566 61.654 62.300 -0.134 0.000 0.989 203 V CB 1.696 33.547 31.823 0.047 0.000 1.040 203 V HN 0.319 nan 8.190 nan 0.000 0.434 204 A N 1.285 123.900 122.820 -0.341 0.000 2.606 204 A HA 1.087 5.407 4.320 -0.000 0.000 0.293 204 A C -0.457 177.050 177.584 -0.128 0.000 1.082 204 A CA -0.212 51.646 52.037 -0.297 0.000 0.685 204 A CB 1.582 20.324 19.000 -0.429 0.000 1.284 204 A HN 2.605 nan 8.150 nan 0.000 0.408 205 A N -0.580 122.209 122.820 -0.052 0.000 2.583 205 A HA 0.765 5.085 4.320 -0.000 0.000 0.289 205 A C 0.823 178.408 177.584 0.002 0.000 1.151 205 A CA 0.430 52.474 52.037 0.012 0.000 0.695 205 A CB 0.197 19.242 19.000 0.074 0.000 1.290 205 A HN 2.019 nan 8.150 nan 0.000 0.419 206 T N -1.600 112.973 114.554 0.031 0.000 3.072 206 T HA 0.257 4.606 4.350 -0.000 0.000 0.266 206 T C 0.645 175.347 174.700 0.004 0.000 1.127 206 T CA 1.307 63.424 62.100 0.028 0.000 1.107 206 T CB -0.718 68.184 68.868 0.057 0.000 0.910 206 T HN 2.012 nan 8.240 nan 0.000 0.513 207 S N -1.032 114.671 115.700 0.006 0.000 2.537 207 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 207 S C 0.263 174.873 174.600 0.016 0.000 1.148 207 S CA -0.824 57.375 58.200 -0.001 0.000 0.868 207 S CB 2.002 65.210 63.200 0.014 0.000 1.115 207 S HN -0.007 nan 8.310 nan 0.000 0.461 208 Q N 1.154 120.959 119.800 0.009 0.000 2.119 208 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 208 Q C 1.744 177.784 176.000 0.067 0.000 0.972 208 Q CA 2.270 58.100 55.803 0.044 0.000 0.847 208 Q CB -0.258 28.525 28.738 0.076 0.000 0.903 208 Q HN 0.877 nan 8.270 nan 0.000 0.433 209 E N -0.110 120.113 120.200 0.038 0.000 2.031 209 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 209 E C 1.738 178.342 176.600 0.006 0.000 0.994 209 E CA 1.356 57.767 56.400 0.018 0.000 0.800 209 E CB -0.002 29.712 29.700 0.022 0.000 0.752 209 E HN 0.473 nan 8.360 nan 0.000 0.447 210 E N -0.865 119.350 120.200 0.025 0.000 2.118 210 E HA -0.253 4.096 4.350 -0.000 0.000 0.195 210 E C 2.009 178.603 176.600 -0.009 0.000 0.992 210 E CA 1.399 57.809 56.400 0.018 0.000 0.804 210 E CB -0.196 29.526 29.700 0.036 0.000 0.741 210 E HN 0.383 nan 8.360 nan 0.000 0.458 211 H N 0.884 119.900 119.070 -0.090 0.000 2.326 211 H HA -0.043 4.512 4.556 -0.000 0.000 0.301 211 H C 1.846 177.047 175.328 -0.212 0.000 1.081 211 H CA 1.881 57.846 56.048 -0.139 0.000 1.334 211 H CB 0.129 29.824 29.762 -0.111 0.000 1.385 211 H HN -0.001 nan 8.280 nan 0.000 0.504 212 N N 0.427 119.041 118.700 -0.142 0.000 2.142 212 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 212 N C 1.483 176.755 175.510 -0.396 0.000 1.023 212 N CA 1.161 54.063 53.050 -0.247 0.000 0.852 212 N CB -0.356 38.066 38.487 -0.109 0.000 0.998 212 N HN 0.445 nan 8.380 nan 0.000 0.424 213 N N 1.195 119.678 118.700 -0.361 0.000 2.106 213 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 213 N C 1.692 176.943 175.510 -0.432 0.000 1.029 213 N CA 1.168 53.893 53.050 -0.541 0.000 0.848 213 N CB -0.616 37.734 38.487 -0.228 0.000 1.007 213 N HN 0.210 nan 8.380 nan 0.000 0.423 214 A N 1.287 123.929 122.820 -0.297 0.000 1.892 214 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 214 A C 2.330 179.609 177.584 -0.509 0.000 1.188 214 A CA 1.265 53.146 52.037 -0.260 0.000 0.631 214 A CB -0.825 18.023 19.000 -0.253 0.000 0.822 214 A HN 0.254 nan 8.150 nan 0.000 0.447 215 I N -0.829 119.249 120.570 -0.820 0.000 2.353 215 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 215 I C 2.621 178.490 176.117 -0.414 0.000 1.119 215 I CA 1.311 62.046 61.300 -0.943 0.000 1.417 215 I CB -0.105 37.384 38.000 -0.852 0.000 1.078 215 I HN 0.244 nan 8.210 nan 0.000 0.421 216 S N -0.438 115.023 115.700 -0.398 0.000 2.362 216 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 216 S C 1.804 176.350 174.600 -0.090 0.000 1.032 216 S CA 1.049 59.077 58.200 -0.287 0.000 0.973 216 S CB -0.116 62.810 63.200 -0.457 0.000 0.849 216 S HN 0.310 nan 8.310 nan 0.000 0.465 217 Y N 1.508 121.786 120.300 -0.036 0.000 2.301 217 Y HA 0.191 4.740 4.550 -0.000 0.000 0.295 217 Y C 1.985 177.920 175.900 0.058 0.000 1.119 217 Y CA 0.013 58.117 58.100 0.006 0.000 1.162 217 Y CB -0.536 37.929 38.460 0.008 0.000 1.046 217 Y HN 0.180 nan 8.280 nan 0.000 0.538 218 D N -1.321 119.241 120.400 0.271 0.000 2.394 218 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 218 D C 2.098 178.653 176.300 0.424 0.000 0.990 218 D CA 0.407 54.612 54.000 0.341 0.000 0.902 218 D CB -0.661 40.348 40.800 0.348 0.000 1.038 218 D HN 0.205 nan 8.370 nan 0.000 0.499 219 F N 1.187 121.186 119.950 0.082 0.000 2.126 219 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 219 F C -0.527 175.302 175.800 0.049 0.000 1.096 219 F CA 0.798 58.837 58.000 0.065 0.000 1.255 219 F CB -0.994 38.007 39.000 0.002 0.000 0.997 219 F HN 0.066 nan 8.300 nan 0.000 0.479 220 P HA -0.125 nan 4.420 nan 0.000 0.226 220 P C 1.340 178.607 177.300 -0.056 0.000 1.153 220 P CA 1.327 64.469 63.100 0.069 0.000 0.777 220 P CB -0.100 31.633 31.700 0.056 0.000 0.794 221 M N -2.763 116.757 119.600 -0.133 0.000 2.236 221 M HA -0.007 4.473 4.480 -0.000 0.000 0.266 221 M C 0.722 176.484 176.300 -0.897 0.000 1.070 221 M CA 1.716 56.709 55.300 -0.511 0.000 1.137 221 M CB -0.198 32.010 32.600 -0.653 0.000 1.378 221 M HN -0.098 nan 8.290 nan 0.000 0.426 222 F N -1.023 118.719 119.950 -0.348 0.000 2.706 222 F HA 0.239 4.766 4.527 -0.000 0.000 0.313 222 F C 0.822 176.538 175.800 -0.140 0.000 1.096 222 F CA -0.471 57.209 58.000 -0.533 0.000 1.219 222 F CB 0.434 39.227 39.000 -0.345 0.000 1.051 222 F HN -0.022 nan 8.300 nan 0.000 0.568 223 S N -1.327 114.409 115.700 0.059 0.000 2.672 223 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 223 S C -1.268 173.381 174.600 0.081 0.000 1.171 223 S CA -0.861 57.392 58.200 0.088 0.000 0.817 223 S CB 1.720 64.908 63.200 -0.020 0.000 1.150 223 S HN -0.253 nan 8.310 nan 0.000 0.478 224 V N 2.507 122.468 119.914 0.078 0.000 2.304 224 V HA 0.440 4.560 4.120 -0.000 0.000 0.269 224 V C -2.568 173.570 176.094 0.072 0.000 1.036 224 V CA -1.687 60.655 62.300 0.070 0.000 0.840 224 V CB 0.518 32.379 31.823 0.064 0.000 1.036 224 V HN 0.694 nan 8.190 nan 0.000 0.466 225 P HA 0.429 nan 4.420 nan 0.000 0.276 225 P C -0.479 176.870 177.300 0.082 0.000 1.243 225 P CA 0.092 63.266 63.100 0.125 0.000 0.768 225 P CB 0.603 32.395 31.700 0.153 0.000 0.856 226 M N 0.900 120.546 119.600 0.077 0.000 2.622 226 M HA 0.377 4.857 4.480 -0.000 0.000 0.276 226 M C 0.006 176.337 176.300 0.051 0.000 1.265 226 M CA -0.731 54.601 55.300 0.053 0.000 0.850 226 M CB 2.527 35.153 32.600 0.043 0.000 1.720 226 M HN 0.179 nan 8.290 nan 0.000 0.465 227 T N -1.876 112.701 114.554 0.037 0.000 2.899 227 T HA 0.299 4.649 4.350 -0.000 0.000 0.284 227 T C 1.124 175.842 174.700 0.029 0.000 1.004 227 T CA -0.200 61.920 62.100 0.033 0.000 1.043 227 T CB 1.120 70.002 68.868 0.025 0.000 1.013 227 T HN 0.805 nan 8.240 nan 0.000 0.518 228 S N 1.679 117.396 115.700 0.028 0.000 2.380 228 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 228 S C 2.387 176.997 174.600 0.016 0.000 1.043 228 S CA 0.989 59.201 58.200 0.021 0.000 1.038 228 S CB -1.333 61.879 63.200 0.021 0.000 0.872 228 S HN 1.066 nan 8.310 nan 0.000 0.456 229 A N 2.321 125.151 122.820 0.016 0.000 1.933 229 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 229 A C 2.013 179.604 177.584 0.013 0.000 1.175 229 A CA 1.679 53.724 52.037 0.013 0.000 0.628 229 A CB -0.684 18.324 19.000 0.013 0.000 0.814 229 A HN 0.566 nan 8.150 nan 0.000 0.444 230 D N -0.417 119.992 120.400 0.015 0.000 2.162 230 D HA -0.038 4.601 4.640 -0.000 0.000 0.203 230 D C 2.122 178.431 176.300 0.015 0.000 0.967 230 D CA 1.260 55.270 54.000 0.015 0.000 0.840 230 D CB -0.269 40.542 40.800 0.018 0.000 0.972 230 D HN 0.239 nan 8.370 nan 0.000 0.482 231 V N 1.757 121.681 119.914 0.016 0.000 2.295 231 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 231 V C 2.582 178.681 176.094 0.008 0.000 1.049 231 V CA 1.168 63.476 62.300 0.013 0.000 1.024 231 V CB -0.404 31.427 31.823 0.013 0.000 0.648 231 V HN 0.143 nan 8.190 nan 0.000 0.447 232 I N 0.498 121.072 120.570 0.007 0.000 2.208 232 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 232 I C 2.653 178.773 176.117 0.005 0.000 1.097 232 I CA 1.570 62.872 61.300 0.004 0.000 1.363 232 I CB -0.557 37.446 38.000 0.005 0.000 1.051 232 I HN 0.288 nan 8.210 nan 0.000 0.413 233 A N 0.554 123.378 122.820 0.007 0.000 1.933 233 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 233 A C 2.506 180.094 177.584 0.007 0.000 1.175 233 A CA 1.804 53.845 52.037 0.007 0.000 0.628 233 A CB -0.800 18.204 19.000 0.008 0.000 0.814 233 A HN 0.436 nan 8.150 nan 0.000 0.444 234 A N -0.556 122.269 122.820 0.008 0.000 1.969 234 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 234 A C 2.078 179.667 177.584 0.007 0.000 1.169 234 A CA 1.283 53.325 52.037 0.009 0.000 0.635 234 A CB -0.478 18.529 19.000 0.012 0.000 0.810 234 A HN 0.461 nan 8.150 nan 0.000 0.445 235 L N -0.478 120.748 121.223 0.005 0.000 2.217 235 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 235 L C 1.125 177.996 176.870 0.002 0.000 1.107 235 L CA 0.502 55.344 54.840 0.002 0.000 0.783 235 L CB -0.239 41.820 42.059 -0.001 0.000 0.919 235 L HN 0.451 nan 8.230 nan 0.000 0.442 236 E N 0.000 120.202 120.200 0.003 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.402 56.400 0.003 0.000 0.976 236 E CB 0.000 29.702 29.700 0.003 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440