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 3nmn_1_A DATA FIRST_RESID 35 DATA SEQUENCE SEFTQLSQSI AEFHTYQLGN GRCSSLLAQR IHAPPETVWS VVRRFDRPQI DATA SEQUENCE YKHFIKSCNV SEDFEMRVGC TRDVNVISGL PANTSRERLD LLDDDRRVTG DATA SEQUENCE FSITGGEHRL RNYKSVTTVH RFEXXXXXXX IWTVVLESYV VDVPEGNSEE DATA SEQUENCE DTRLFADTVI RLNLQKLASI TEAMN 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.639 174.600 0.065 0.000 1.055 35 S CA 0.000 58.232 58.200 0.053 0.000 1.107 35 S CB 0.000 63.240 63.200 0.067 0.000 0.593 36 E N 1.379 121.627 120.200 0.081 0.000 2.152 36 E HA -0.025 4.335 4.350 0.017 0.000 0.192 36 E C 0.866 177.513 176.600 0.079 0.000 0.983 36 E CA 1.027 57.472 56.400 0.077 0.000 0.818 36 E CB 0.033 29.778 29.700 0.075 0.000 0.758 36 E HN 0.648 nan 8.360 nan 0.000 0.467 37 F N 0.265 120.237 119.950 0.037 0.000 2.456 37 F HA -0.054 4.483 4.527 0.016 0.000 0.298 37 F C 2.280 178.085 175.800 0.007 0.000 1.104 37 F CA 1.069 59.091 58.000 0.037 0.000 1.435 37 F CB 0.162 39.190 39.000 0.046 0.000 1.078 37 F HN -0.006 nan 8.300 nan 0.000 0.546 38 T N -0.369 114.276 114.554 0.151 0.000 2.737 38 T HA -0.169 4.192 4.350 0.017 0.000 0.265 38 T C 1.962 176.669 174.700 0.011 0.000 1.038 38 T CA 1.215 63.362 62.100 0.079 0.000 1.144 38 T CB -0.150 68.755 68.868 0.062 0.000 0.866 38 T HN 0.201 nan 8.240 nan 0.000 0.434 39 Q N 0.716 120.509 119.800 -0.010 0.000 2.084 39 Q HA 0.033 4.384 4.340 0.017 0.000 0.202 39 Q C 2.459 178.394 176.000 -0.109 0.000 0.978 39 Q CA 0.924 56.708 55.803 -0.032 0.000 0.844 39 Q CB -0.785 27.945 28.738 -0.012 0.000 0.898 39 Q HN 0.444 nan 8.270 nan 0.000 0.426 40 L N 0.640 121.728 121.223 -0.224 0.000 2.012 40 L HA -0.215 4.135 4.340 0.017 0.000 0.210 40 L C 2.409 179.128 176.870 -0.251 0.000 1.073 40 L CA 1.280 55.867 54.840 -0.421 0.000 0.748 40 L CB -0.206 41.506 42.059 -0.577 0.000 0.891 40 L HN 0.115 nan 8.230 nan 0.000 0.431 41 S N -0.776 114.841 115.700 -0.139 0.000 2.368 41 S HA -0.216 4.264 4.470 0.017 0.000 0.224 41 S C 1.781 176.370 174.600 -0.019 0.000 1.029 41 S CA 1.294 59.472 58.200 -0.036 0.000 0.988 41 S CB -0.148 63.081 63.200 0.050 0.000 0.838 41 S HN 0.515 nan 8.310 nan 0.000 0.462 42 Q N 0.157 119.944 119.800 -0.023 0.000 2.291 42 Q HA -0.004 4.346 4.340 0.017 0.000 0.205 42 Q C 2.251 178.238 176.000 -0.023 0.000 0.970 42 Q CA 0.961 56.748 55.803 -0.027 0.000 0.876 42 Q CB -0.166 28.558 28.738 -0.024 0.000 0.935 42 Q HN 0.399 nan 8.270 nan 0.000 0.455 43 S N 0.293 116.011 115.700 0.030 0.000 2.414 43 S HA -0.024 4.456 4.470 0.017 0.000 0.227 43 S C 1.831 176.582 174.600 0.251 0.000 1.022 43 S CA 0.358 58.669 58.200 0.186 0.000 0.958 43 S CB 0.010 63.344 63.200 0.223 0.000 0.797 43 S HN 0.279 nan 8.310 nan 0.000 0.493 44 I N 1.591 122.266 120.570 0.175 0.000 2.142 44 I HA -0.187 3.994 4.170 0.017 0.000 0.240 44 I C 2.730 178.882 176.117 0.058 0.000 1.078 44 I CA 1.327 62.748 61.300 0.201 0.000 1.343 44 I CB -0.543 37.506 38.000 0.081 0.000 1.046 44 I HN 0.349 nan 8.210 nan 0.000 0.405 45 A N -0.278 122.528 122.820 -0.023 0.000 2.015 45 A HA -0.232 4.098 4.320 0.017 0.000 0.219 45 A C 2.275 179.741 177.584 -0.196 0.000 1.163 45 A CA 1.744 53.725 52.037 -0.092 0.000 0.646 45 A CB -0.476 18.476 19.000 -0.079 0.000 0.806 45 A HN 0.532 nan 8.150 nan 0.000 0.448 46 E N -2.039 117.988 120.200 -0.287 0.000 2.216 46 E HA 0.051 4.411 4.350 0.017 0.000 0.192 46 E C 0.999 177.154 176.600 -0.742 0.000 0.973 46 E CA 0.563 56.609 56.400 -0.589 0.000 0.851 46 E CB 0.073 29.255 29.700 -0.865 0.000 0.804 46 E HN 0.666 nan 8.360 nan 0.000 0.477 47 F N -1.692 118.111 119.950 -0.246 0.000 2.778 47 F HA 0.214 4.751 4.527 0.017 0.000 0.314 47 F C 1.336 176.790 175.800 -0.576 0.000 1.073 47 F CA -0.203 57.545 58.000 -0.420 0.000 1.218 47 F CB 0.748 39.440 39.000 -0.514 0.000 1.037 47 F HN 0.015 nan 8.300 nan 0.000 0.594 48 H N -0.547 118.504 119.070 -0.031 0.000 2.475 48 H HA 0.337 4.904 4.556 0.018 0.000 0.276 48 H C -0.302 174.888 175.328 -0.230 0.000 1.126 48 H CA 0.180 56.191 56.048 -0.062 0.000 1.023 48 H CB 0.350 30.167 29.762 0.093 0.000 1.669 48 H HN -0.085 nan 8.280 nan 0.000 0.573 49 T N 1.315 115.615 114.554 -0.423 0.000 2.807 49 T HA 0.468 4.829 4.350 0.017 0.000 0.279 49 T C -0.887 173.461 174.700 -0.586 0.000 0.993 49 T CA -0.347 61.563 62.100 -0.317 0.000 0.970 49 T CB 1.119 69.879 68.868 -0.179 0.000 0.950 49 T HN 0.100 nan 8.240 nan 0.000 0.441 50 Y N 1.279 121.559 120.300 -0.033 0.000 2.492 50 Y HA 0.460 5.021 4.550 0.019 0.000 0.346 50 Y C -0.126 175.751 175.900 -0.037 0.000 0.997 50 Y CA -1.507 56.566 58.100 -0.044 0.000 1.025 50 Y CB 1.498 39.917 38.460 -0.067 0.000 1.263 50 Y HN 0.420 nan 8.280 nan 0.000 0.454 51 Q N 2.322 122.197 119.800 0.124 0.000 2.288 51 Q HA 0.380 4.731 4.340 0.017 0.000 0.258 51 Q C -0.675 175.361 176.000 0.060 0.000 0.957 51 Q CA -0.496 55.344 55.803 0.061 0.000 0.919 51 Q CB 0.863 29.622 28.738 0.036 0.000 1.185 51 Q HN 0.539 nan 8.270 nan 0.000 0.408 52 L N 1.753 122.999 121.223 0.039 0.000 2.473 52 L HA 0.592 4.942 4.340 0.017 0.000 0.268 52 L C 0.391 177.273 176.870 0.020 0.000 1.215 52 L CA 1.525 56.380 54.840 0.025 0.000 0.823 52 L CB 0.257 42.328 42.059 0.019 0.000 1.099 52 L HN 0.751 nan 8.230 nan 0.000 0.483 53 G N 2.142 110.951 108.800 0.016 0.000 2.453 53 G HA2 0.200 4.170 3.960 0.017 0.000 0.665 53 G HA3 0.200 4.170 3.960 0.017 0.000 0.665 53 G C -0.644 174.265 174.900 0.015 0.000 1.411 53 G CA -0.233 44.876 45.100 0.015 0.000 0.889 53 G HN 1.193 nan 8.290 nan 0.000 0.651 54 N N -1.816 116.892 118.700 0.014 0.000 5.495 54 N HA -0.030 4.720 4.740 0.017 0.000 0.335 54 N C 1.242 176.762 175.510 0.017 0.000 0.914 54 N CA 2.843 55.902 53.050 0.015 0.000 1.149 54 N CB -0.750 37.747 38.487 0.017 0.000 0.791 54 N HN 2.133 nan 8.380 nan 0.000 0.517 55 G N 0.333 109.144 108.800 0.019 0.000 3.008 55 G HA2 0.365 4.336 3.960 0.017 0.000 0.272 55 G HA3 0.365 4.336 3.960 0.017 0.000 0.272 55 G C -0.208 174.708 174.900 0.026 0.000 0.764 55 G CA 0.257 45.371 45.100 0.023 0.000 2.029 55 G HN 0.541 nan 8.290 nan 0.000 0.587 56 R N 0.797 121.308 120.500 0.019 0.000 2.514 56 R HA 0.479 4.829 4.340 0.017 0.000 0.296 56 R C -1.239 175.059 176.300 -0.004 0.000 1.012 56 R CA -0.537 55.568 56.100 0.008 0.000 0.897 56 R CB 1.116 31.419 30.300 0.005 0.000 1.184 56 R HN 0.268 nan 8.270 nan 0.000 0.440 57 C N 3.733 123.028 119.300 -0.008 0.000 2.417 57 C HA 0.931 5.401 4.460 0.017 0.000 0.324 57 C C -0.692 174.217 174.990 -0.136 0.000 1.240 57 C CA -0.059 58.951 59.018 -0.014 0.000 1.632 57 C CB 0.567 28.355 27.740 0.079 0.000 2.241 57 C HN 0.944 nan 8.230 nan 0.000 0.499 58 S N 3.812 119.363 115.700 -0.249 0.000 2.579 58 S HA 0.898 5.378 4.470 0.017 0.000 0.272 58 S C -0.867 173.384 174.600 -0.582 0.000 1.141 58 S CA -0.472 57.372 58.200 -0.593 0.000 0.843 58 S CB 1.780 64.602 63.200 -0.630 0.000 1.122 58 S HN 1.302 nan 8.310 nan 0.000 0.468 59 S N -0.049 115.098 115.700 -0.922 0.000 2.615 59 S HA 0.694 5.174 4.470 0.017 0.000 0.268 59 S C -2.263 172.130 174.600 -0.344 0.000 1.146 59 S CA -0.796 57.114 58.200 -0.483 0.000 0.818 59 S CB 1.287 64.313 63.200 -0.290 0.000 1.111 59 S HN 1.280 nan 8.310 nan 0.000 0.465 60 L N 2.703 123.868 121.223 -0.096 0.000 2.422 60 L HA 0.791 5.141 4.340 0.017 0.000 0.264 60 L C -2.029 174.844 176.870 0.005 0.000 0.984 60 L CA -0.744 54.083 54.840 -0.022 0.000 0.819 60 L CB 1.405 43.446 42.059 -0.030 0.000 1.330 60 L HN 0.598 nan 8.230 nan 0.000 0.410 61 L N 3.396 124.630 121.223 0.018 0.000 2.393 61 L HA 0.888 5.239 4.340 0.017 0.000 0.260 61 L C -0.414 176.449 176.870 -0.011 0.000 1.002 61 L CA -0.501 54.355 54.840 0.027 0.000 0.818 61 L CB 1.667 43.772 42.059 0.076 0.000 1.369 61 L HN 0.816 nan 8.230 nan 0.000 0.412 62 A N 1.734 124.543 122.820 -0.020 0.000 2.454 62 A HA 0.851 5.181 4.320 0.017 0.000 0.302 62 A C -1.288 176.264 177.584 -0.052 0.000 1.079 62 A CA -0.412 51.595 52.037 -0.050 0.000 0.731 62 A CB 2.317 21.273 19.000 -0.074 0.000 1.299 62 A HN 0.611 nan 8.150 nan 0.000 0.413 63 Q N 0.567 120.321 119.800 -0.077 0.000 2.280 63 Q HA 0.535 4.886 4.340 0.017 0.000 0.259 63 Q C -1.446 174.468 176.000 -0.143 0.000 0.964 63 Q CA -0.198 55.549 55.803 -0.093 0.000 0.844 63 Q CB 1.166 29.867 28.738 -0.062 0.000 1.334 63 Q HN 0.660 nan 8.270 nan 0.000 0.423 64 R N 2.981 123.368 120.500 -0.190 0.000 2.340 64 R HA 0.645 4.996 4.340 0.017 0.000 0.300 64 R C -0.466 175.636 176.300 -0.330 0.000 1.069 64 R CA 0.195 56.148 56.100 -0.245 0.000 0.984 64 R CB 0.732 30.896 30.300 -0.227 0.000 1.003 64 R HN 0.636 nan 8.270 nan 0.000 0.459 65 I N 2.886 123.267 120.570 -0.316 0.000 2.499 65 I HA 0.199 4.380 4.170 0.017 0.000 0.288 65 I C -0.392 175.440 176.117 -0.475 0.000 1.048 65 I CA -0.899 60.166 61.300 -0.393 0.000 1.062 65 I CB 1.962 39.849 38.000 -0.190 0.000 1.238 65 I HN 0.535 nan 8.210 nan 0.000 0.426 66 H N 5.803 124.487 119.070 -0.643 0.000 2.998 66 H HA 0.636 5.203 4.556 0.019 0.000 0.241 66 H C -0.160 174.913 175.328 -0.424 0.000 1.852 66 H CA -0.187 55.094 56.048 -1.278 0.000 1.419 66 H CB -0.140 28.651 29.762 -1.617 0.000 1.793 66 H HN 0.669 nan 8.280 nan 0.000 0.553 67 A N 2.689 125.545 122.820 0.060 0.000 2.610 67 A HA 0.516 4.847 4.320 0.017 0.000 0.291 67 A C -2.889 174.837 177.584 0.237 0.000 1.086 67 A CA -1.641 50.497 52.037 0.169 0.000 0.677 67 A CB 1.780 20.814 19.000 0.057 0.000 1.278 67 A HN 0.074 nan 8.150 nan 0.000 0.414 68 P HA 0.220 nan 4.420 nan 0.000 0.276 68 P C -2.077 175.307 177.300 0.140 0.000 1.230 68 P CA -1.084 62.122 63.100 0.177 0.000 0.776 68 P CB 0.710 32.491 31.700 0.136 0.000 0.888 69 P HA -0.195 nan 4.420 nan 0.000 0.218 69 P C 1.035 178.412 177.300 0.129 0.000 1.146 69 P CA 1.554 64.723 63.100 0.115 0.000 0.813 69 P CB 0.184 31.940 31.700 0.093 0.000 0.778 70 E N -0.106 120.164 120.200 0.117 0.000 2.058 70 E HA -0.130 4.231 4.350 0.017 0.000 0.194 70 E C 2.168 178.855 176.600 0.144 0.000 0.997 70 E CA 2.028 58.509 56.400 0.134 0.000 0.801 70 E CB -1.527 28.232 29.700 0.099 0.000 0.746 70 E HN 0.299 nan 8.360 nan 0.000 0.450 71 T N 0.226 114.842 114.554 0.102 0.000 2.777 71 T HA -0.099 4.261 4.350 0.017 0.000 0.266 71 T C 2.066 176.791 174.700 0.042 0.000 1.040 71 T CA 1.194 63.333 62.100 0.065 0.000 1.141 71 T CB -0.393 68.506 68.868 0.052 0.000 0.868 71 T HN -0.038 nan 8.240 nan 0.000 0.444 72 V N 0.841 120.789 119.914 0.057 0.000 2.287 72 V HA -0.185 3.945 4.120 0.017 0.000 0.248 72 V C 2.083 178.192 176.094 0.025 0.000 1.053 72 V CA 1.481 63.789 62.300 0.013 0.000 1.027 72 V CB -0.813 31.025 31.823 0.025 0.000 0.646 72 V HN 0.663 nan 8.190 nan 0.000 0.447 73 W N 1.648 122.898 121.300 -0.082 0.000 2.318 73 W HA -0.299 4.371 4.660 0.016 0.000 0.313 73 W C 2.808 179.285 176.519 -0.069 0.000 1.221 73 W CA 2.397 59.693 57.345 -0.082 0.000 1.266 73 W CB -0.278 29.149 29.460 -0.056 0.000 1.150 73 W HN 0.515 nan 8.180 nan 0.000 0.496 74 S N 0.157 115.781 115.700 -0.127 0.000 2.419 74 S HA -0.199 4.281 4.470 0.017 0.000 0.235 74 S C 1.624 176.073 174.600 -0.252 0.000 1.019 74 S CA 1.680 59.756 58.200 -0.206 0.000 0.982 74 S CB -0.897 62.271 63.200 -0.053 0.000 0.789 74 S HN 0.125 nan 8.310 nan 0.000 0.490 75 V N 1.149 120.923 119.914 -0.234 0.000 2.331 75 V HA -0.026 4.104 4.120 0.017 0.000 0.242 75 V C 2.651 178.505 176.094 -0.399 0.000 1.034 75 V CA 1.272 63.424 62.300 -0.246 0.000 1.027 75 V CB -0.735 30.957 31.823 -0.218 0.000 0.667 75 V HN 0.437 nan 8.190 nan 0.000 0.457 76 V N 1.759 121.349 119.914 -0.540 0.000 2.407 76 V HA -0.259 3.872 4.120 0.017 0.000 0.248 76 V C 2.647 178.424 176.094 -0.528 0.000 1.055 76 V CA 2.430 64.363 62.300 -0.611 0.000 1.049 76 V CB -0.963 30.625 31.823 -0.392 0.000 0.662 76 V HN 0.717 nan 8.190 nan 0.000 0.455 77 R N 0.297 120.264 120.500 -0.887 0.000 2.285 77 R HA -0.055 4.295 4.340 0.017 0.000 0.213 77 R C 1.101 177.240 176.300 -0.268 0.000 1.068 77 R CA 0.580 56.200 56.100 -0.800 0.000 1.004 77 R CB -0.277 29.308 30.300 -1.191 0.000 0.873 77 R HN 0.215 nan 8.270 nan 0.000 0.467 78 R N 1.596 121.988 120.500 -0.180 0.000 3.247 78 R HA -0.004 4.346 4.340 0.017 0.000 0.212 78 R C 0.107 176.443 176.300 0.060 0.000 1.604 78 R CA -0.216 55.864 56.100 -0.033 0.000 1.279 78 R CB -0.457 29.808 30.300 -0.058 0.000 1.277 78 R HN 0.272 nan 8.270 nan 0.000 0.669 79 F N 1.661 121.607 119.950 -0.006 0.000 2.333 79 F HA -0.225 4.312 4.527 0.018 0.000 0.300 79 F C 1.854 177.633 175.800 -0.035 0.000 1.083 79 F CA 1.476 59.486 58.000 0.015 0.000 1.395 79 F CB 0.139 39.205 39.000 0.110 0.000 1.056 79 F HN 0.389 nan 8.300 nan 0.000 0.529 80 D N 1.128 121.498 120.400 -0.050 0.000 2.097 80 D HA -0.199 4.451 4.640 0.017 0.000 0.195 80 D C 0.527 176.585 176.300 -0.402 0.000 0.989 80 D CA 1.114 54.849 54.000 -0.443 0.000 0.827 80 D CB 0.002 40.489 40.800 -0.521 0.000 0.966 80 D HN 0.449 nan 8.370 nan 0.000 0.456 81 R N 0.191 120.531 120.500 -0.267 0.000 2.494 81 R HA 0.363 4.713 4.340 0.017 0.000 0.284 81 R C -2.157 174.014 176.300 -0.215 0.000 1.525 81 R CA -1.261 54.693 56.100 -0.242 0.000 1.460 81 R CB 1.414 31.602 30.300 -0.187 0.000 1.134 81 R HN -0.022 nan 8.270 nan 0.000 0.592 82 P HA -0.155 nan 4.420 nan 0.000 0.223 82 P C 0.275 177.263 177.300 -0.520 0.000 1.151 82 P CA 0.975 63.817 63.100 -0.430 0.000 0.787 82 P CB 0.451 31.853 31.700 -0.497 0.000 0.788 83 Q N -0.593 118.998 119.800 -0.347 0.000 2.364 83 Q HA -0.084 4.266 4.340 0.017 0.000 0.209 83 Q C 2.023 177.866 176.000 -0.261 0.000 0.977 83 Q CA 0.905 56.530 55.803 -0.296 0.000 0.885 83 Q CB -0.887 27.724 28.738 -0.211 0.000 0.941 83 Q HN 0.231 nan 8.270 nan 0.000 0.464 84 I N -0.137 120.315 120.570 -0.196 0.000 2.286 84 I HA -0.229 3.952 4.170 0.017 0.000 0.248 84 I C 1.704 177.790 176.117 -0.052 0.000 1.115 84 I CA 1.637 62.883 61.300 -0.089 0.000 1.392 84 I CB -0.886 37.115 38.000 0.002 0.000 1.065 84 I HN 0.419 nan 8.210 nan 0.000 0.418 85 Y N -0.713 119.481 120.300 -0.176 0.000 2.527 85 Y HA 0.501 5.060 4.550 0.017 0.000 0.247 85 Y C 0.541 176.307 175.900 -0.223 0.000 1.138 85 Y CA -1.006 56.984 58.100 -0.184 0.000 1.228 85 Y CB -0.197 38.185 38.460 -0.131 0.000 1.252 85 Y HN -0.183 nan 8.280 nan 0.000 0.531 86 K N 0.833 120.825 120.400 -0.682 0.000 2.208 86 K HA 0.367 4.697 4.320 0.017 0.000 0.247 86 K C -1.186 175.133 176.600 -0.467 0.000 0.953 86 K CA -0.890 55.071 56.287 -0.543 0.000 0.837 86 K CB 1.616 33.771 32.500 -0.575 0.000 1.131 86 K HN 0.224 nan 8.250 nan 0.000 0.431 87 H N -0.172 118.696 119.070 -0.337 0.000 2.497 87 H HA 0.261 4.836 4.556 0.032 0.000 0.348 87 H C -0.179 174.918 175.328 -0.385 0.000 1.335 87 H CA 0.143 55.845 56.048 -0.576 0.000 1.395 87 H CB 0.451 29.513 29.762 -1.167 0.000 1.658 87 H HN 0.667 nan 8.280 nan 0.000 0.613 88 F N -2.385 117.597 119.950 0.055 0.000 2.656 88 F HA -0.235 4.291 4.527 -0.002 0.000 0.381 88 F C -0.272 175.491 175.800 -0.061 0.000 0.603 88 F CA 0.015 58.004 58.000 -0.018 0.000 1.335 88 F CB -1.569 37.408 39.000 -0.038 0.000 1.836 88 F HN 0.223 nan 8.300 nan 0.000 0.290 89 I N 1.487 122.065 120.570 0.014 0.000 2.307 89 I HA 0.134 4.315 4.170 0.017 0.000 0.289 89 I C 1.254 177.336 176.117 -0.058 0.000 1.021 89 I CA -0.197 61.075 61.300 -0.047 0.000 1.224 89 I CB 1.513 39.437 38.000 -0.126 0.000 1.376 89 I HN 0.083 nan 8.210 nan 0.000 0.470 90 K N 4.237 124.613 120.400 -0.039 0.000 2.137 90 K HA 0.030 4.361 4.320 0.017 0.000 0.202 90 K C 0.274 176.837 176.600 -0.062 0.000 1.052 90 K CA 0.808 57.070 56.287 -0.042 0.000 0.961 90 K CB 0.392 32.877 32.500 -0.024 0.000 0.741 90 K HN 0.751 nan 8.250 nan 0.000 0.452 91 S N -1.397 114.259 115.700 -0.073 0.000 2.552 91 S HA 0.342 4.822 4.470 0.017 0.000 0.272 91 S C -1.397 173.136 174.600 -0.110 0.000 1.150 91 S CA -1.228 56.918 58.200 -0.089 0.000 0.849 91 S CB 1.531 64.689 63.200 -0.070 0.000 1.113 91 S HN 0.180 nan 8.310 nan 0.000 0.458 92 C N 3.147 122.365 119.300 -0.138 0.000 2.446 92 C HA 0.787 5.257 4.460 0.017 0.000 0.329 92 C C -1.428 173.462 174.990 -0.166 0.000 1.166 92 C CA -0.291 58.624 59.018 -0.172 0.000 1.341 92 C CB -0.162 27.435 27.740 -0.240 0.000 1.970 92 C HN 0.905 nan 8.230 nan 0.000 0.452 93 N N 3.543 122.162 118.700 -0.135 0.000 2.292 93 N HA 0.752 5.502 4.740 0.017 0.000 0.303 93 N C -0.467 174.990 175.510 -0.089 0.000 1.140 93 N CA -0.312 52.672 53.050 -0.111 0.000 0.788 93 N CB 2.142 40.589 38.487 -0.067 0.000 1.361 93 N HN 0.721 nan 8.380 nan 0.000 0.489 94 V N -2.344 117.526 119.914 -0.073 0.000 3.156 94 V HA 0.633 4.763 4.120 0.017 0.000 0.311 94 V C 0.609 176.748 176.094 0.076 0.000 1.208 94 V CA -0.914 61.401 62.300 0.026 0.000 1.063 94 V CB 1.204 33.010 31.823 -0.028 0.000 1.098 94 V HN 0.554 nan 8.190 nan 0.000 0.452 95 S N 0.669 116.466 115.700 0.161 0.000 2.572 95 S HA 0.057 4.537 4.470 0.017 0.000 0.267 95 S C 1.416 176.083 174.600 0.112 0.000 1.361 95 S CA 0.503 58.778 58.200 0.124 0.000 1.009 95 S CB 0.412 63.690 63.200 0.130 0.000 0.888 95 S HN 1.042 nan 8.310 nan 0.000 0.553 96 E N 1.272 121.516 120.200 0.074 0.000 2.048 96 E HA -0.226 4.135 4.350 0.017 0.000 0.202 96 E C -0.417 176.233 176.600 0.083 0.000 1.021 96 E CA 1.217 57.652 56.400 0.058 0.000 0.825 96 E CB -0.316 29.409 29.700 0.041 0.000 0.756 96 E HN 0.517 nan 8.360 nan 0.000 0.454 97 D N 0.041 120.500 120.400 0.098 0.000 2.175 97 D HA 0.300 4.951 4.640 0.017 0.000 0.248 97 D C -1.280 175.137 176.300 0.194 0.000 1.047 97 D CA -0.382 53.686 54.000 0.113 0.000 0.883 97 D CB 1.212 42.050 40.800 0.064 0.000 1.180 97 D HN 0.007 nan 8.370 nan 0.000 0.438 98 F N 1.604 121.565 119.950 0.019 0.000 2.495 98 F HA 0.210 4.748 4.527 0.018 0.000 0.327 98 F C -0.140 175.678 175.800 0.030 0.000 1.103 98 F CA -0.970 57.048 58.000 0.029 0.000 0.949 98 F CB 1.322 40.340 39.000 0.030 0.000 1.142 98 F HN 0.203 nan 8.300 nan 0.000 0.457 99 E N 4.943 124.598 120.200 -0.908 0.000 2.179 99 E HA 0.450 4.810 4.350 0.017 0.000 0.275 99 E C -1.153 174.842 176.600 -1.009 0.000 0.945 99 E CA -1.077 54.911 56.400 -0.686 0.000 0.792 99 E CB 2.232 31.667 29.700 -0.442 0.000 1.125 99 E HN 0.554 nan 8.360 nan 0.000 0.397 100 M N 3.525 122.859 119.600 -0.444 0.000 2.808 100 M HA 0.245 4.736 4.480 0.017 0.000 0.225 100 M C -1.720 174.484 176.300 -0.161 0.000 1.103 100 M CA -0.488 54.669 55.300 -0.238 0.000 0.982 100 M CB -0.320 32.273 32.600 -0.012 0.000 1.314 100 M HN 0.609 nan 8.290 nan 0.000 0.505 101 R N 1.244 121.618 120.500 -0.211 0.000 2.692 101 R HA 0.643 4.993 4.340 0.017 0.000 0.269 101 R C -1.531 174.670 176.300 -0.164 0.000 1.030 101 R CA -1.034 54.980 56.100 -0.142 0.000 0.882 101 R CB -0.013 30.221 30.300 -0.111 0.000 1.250 101 R HN -0.005 nan 8.270 nan 0.000 0.465 102 V N 1.855 121.701 119.914 -0.114 0.000 2.584 102 V HA 0.294 4.424 4.120 0.017 0.000 0.303 102 V C 1.532 177.565 176.094 -0.101 0.000 1.035 102 V CA 2.153 64.389 62.300 -0.107 0.000 1.172 102 V CB 0.314 32.105 31.823 -0.054 0.000 0.896 102 V HN 1.110 nan 8.190 nan 0.000 0.486 103 G N 3.331 112.065 108.800 -0.110 0.000 2.231 103 G HA2 -0.204 3.767 3.960 0.017 0.000 0.206 103 G HA3 -0.204 3.767 3.960 0.017 0.000 0.206 103 G C 0.360 175.223 174.900 -0.062 0.000 0.996 103 G CA -0.200 44.862 45.100 -0.063 0.000 0.645 103 G HN 0.813 nan 8.290 nan 0.000 0.498 104 C N 2.014 121.233 119.300 -0.136 0.000 2.692 104 C HA 0.529 5.000 4.460 0.017 0.000 0.409 104 C C 1.053 176.143 174.990 0.167 0.000 1.284 104 C CA 0.947 59.944 59.018 -0.035 0.000 1.909 104 C CB 0.125 27.820 27.740 -0.076 0.000 2.713 104 C HN 0.568 nan 8.230 nan 0.000 0.649 105 T N 2.698 117.448 114.554 0.328 0.000 2.876 105 T HA 0.657 5.018 4.350 0.017 0.000 0.289 105 T C -0.444 174.481 174.700 0.375 0.000 1.014 105 T CA -0.703 61.611 62.100 0.357 0.000 0.986 105 T CB 1.318 70.306 68.868 0.201 0.000 1.021 105 T HN 0.841 nan 8.240 nan 0.000 0.458 106 R N 0.847 121.482 120.500 0.225 0.000 2.686 106 R HA 0.687 5.037 4.340 0.017 0.000 0.286 106 R C -1.809 174.473 176.300 -0.031 0.000 0.969 106 R CA -0.931 55.158 56.100 -0.018 0.000 0.898 106 R CB 1.475 31.549 30.300 -0.376 0.000 1.183 106 R HN 0.325 nan 8.270 nan 0.000 0.456 107 D N 2.783 123.156 120.400 -0.046 0.000 2.349 107 D HA 0.260 4.910 4.640 0.017 0.000 0.232 107 D C -0.626 175.629 176.300 -0.075 0.000 1.071 107 D CA -0.366 53.614 54.000 -0.033 0.000 0.832 107 D CB 2.242 43.037 40.800 -0.008 0.000 1.086 107 D HN 0.239 nan 8.370 nan 0.000 0.504 108 V N 3.233 123.102 119.914 -0.075 0.000 2.398 108 V HA 0.244 4.374 4.120 0.017 0.000 0.286 108 V C 0.141 176.204 176.094 -0.050 0.000 1.026 108 V CA -0.885 61.358 62.300 -0.095 0.000 0.868 108 V CB 1.450 33.191 31.823 -0.136 0.000 0.982 108 V HN 0.324 nan 8.190 nan 0.000 0.443 109 N N 2.991 121.660 118.700 -0.050 0.000 2.420 109 N HA 0.408 5.159 4.740 0.017 0.000 0.249 109 N C -0.242 175.254 175.510 -0.022 0.000 1.033 109 N CA -0.265 52.769 53.050 -0.028 0.000 0.944 109 N CB 1.516 39.986 38.487 -0.027 0.000 1.113 109 N HN 0.672 nan 8.380 nan 0.000 0.502 110 V N 0.918 120.829 119.914 -0.005 0.000 3.003 110 V HA 0.394 4.525 4.120 0.017 0.000 0.305 110 V C 0.843 176.953 176.094 0.027 0.000 1.078 110 V CA -0.831 61.477 62.300 0.013 0.000 1.083 110 V CB 0.460 32.289 31.823 0.010 0.000 1.039 110 V HN 0.455 nan 8.190 nan 0.000 0.481 111 I N 3.242 123.848 120.570 0.060 0.000 2.938 111 I HA 0.192 4.372 4.170 0.017 0.000 0.285 111 I C 1.277 177.424 176.117 0.049 0.000 1.182 111 I CA 0.894 62.228 61.300 0.056 0.000 1.388 111 I CB 1.303 39.358 38.000 0.092 0.000 1.390 111 I HN 1.133 nan 8.210 nan 0.000 0.600 112 S N 3.392 119.112 115.700 0.033 0.000 2.584 112 S HA 0.415 4.895 4.470 0.017 0.000 0.270 112 S C 1.001 175.620 174.600 0.031 0.000 1.346 112 S CA -0.135 58.080 58.200 0.024 0.000 1.018 112 S CB 1.136 64.344 63.200 0.013 0.000 0.899 112 S HN 1.288 nan 8.310 nan 0.000 0.542 113 G N 0.415 109.226 108.800 0.018 0.000 2.199 113 G HA2 -0.191 3.779 3.960 0.017 0.000 0.254 113 G HA3 -0.191 3.779 3.960 0.017 0.000 0.254 113 G C -0.051 174.855 174.900 0.010 0.000 0.982 113 G CA 0.264 45.373 45.100 0.015 0.000 0.632 113 G HN 0.746 nan 8.290 nan 0.000 0.529 114 L N 0.012 121.241 121.223 0.009 0.000 2.387 114 L HA 0.419 4.769 4.340 0.017 0.000 0.266 114 L C -0.586 176.271 176.870 -0.021 0.000 1.059 114 L CA -1.815 53.020 54.840 -0.009 0.000 0.801 114 L CB 0.778 42.826 42.059 -0.018 0.000 1.223 114 L HN -0.131 nan 8.230 nan 0.000 0.456 115 P HA -0.024 nan 4.420 nan 0.000 0.220 115 P C -0.110 177.181 177.300 -0.015 0.000 1.148 115 P CA 0.627 63.687 63.100 -0.068 0.000 0.803 115 P CB 0.257 31.854 31.700 -0.171 0.000 0.782 116 A N -0.638 122.194 122.820 0.021 0.000 2.294 116 A HA 0.458 4.788 4.320 0.017 0.000 0.330 116 A C 0.797 178.405 177.584 0.040 0.000 1.133 116 A CA -0.315 51.761 52.037 0.065 0.000 0.836 116 A CB 0.594 19.641 19.000 0.079 0.000 1.190 116 A HN -0.086 nan 8.150 nan 0.000 0.492 117 N N -1.232 117.500 118.700 0.053 0.000 2.557 117 N HA 0.174 4.925 4.740 0.017 0.000 0.217 117 N C -0.229 175.303 175.510 0.037 0.000 1.062 117 N CA 1.125 54.193 53.050 0.031 0.000 0.863 117 N CB 0.838 39.335 38.487 0.017 0.000 1.390 117 N HN 0.630 nan 8.380 nan 0.000 0.445 118 T N -1.267 113.330 114.554 0.071 0.000 2.883 118 T HA 0.596 4.956 4.350 0.017 0.000 0.301 118 T C -1.554 173.238 174.700 0.154 0.000 1.158 118 T CA -0.698 61.444 62.100 0.070 0.000 1.007 118 T CB 1.940 70.835 68.868 0.044 0.000 1.186 118 T HN -0.084 nan 8.240 nan 0.000 0.499 119 S N 0.670 116.430 115.700 0.100 0.000 2.566 119 S HA 0.540 5.020 4.470 0.017 0.000 0.273 119 S C -1.535 173.120 174.600 0.091 0.000 1.157 119 S CA -0.826 57.457 58.200 0.138 0.000 0.938 119 S CB 0.929 64.120 63.200 -0.016 0.000 1.087 119 S HN 0.587 nan 8.310 nan 0.000 0.474 120 R N 2.883 123.471 120.500 0.146 0.000 2.294 120 R HA 0.528 4.878 4.340 0.017 0.000 0.319 120 R C -0.595 175.805 176.300 0.166 0.000 0.984 120 R CA -0.638 55.535 56.100 0.123 0.000 0.861 120 R CB 1.403 31.776 30.300 0.121 0.000 1.104 120 R HN 0.651 nan 8.270 nan 0.000 0.451 121 E N 2.688 122.989 120.200 0.168 0.000 2.312 121 E HA 0.446 4.806 4.350 0.017 0.000 0.267 121 E C -0.896 175.939 176.600 0.391 0.000 0.894 121 E CA -1.065 55.504 56.400 0.283 0.000 0.773 121 E CB 3.088 32.886 29.700 0.164 0.000 1.241 121 E HN 0.310 nan 8.360 nan 0.000 0.432 122 R N 1.991 122.756 120.500 0.441 0.000 2.628 122 R HA 0.355 4.706 4.340 0.017 0.000 0.288 122 R C -1.144 175.270 176.300 0.190 0.000 0.980 122 R CA -0.688 55.602 56.100 0.317 0.000 0.891 122 R CB 1.358 31.773 30.300 0.191 0.000 1.188 122 R HN 0.551 nan 8.270 nan 0.000 0.450 123 L N 4.765 125.836 121.223 -0.254 0.000 2.369 123 L HA 0.090 4.441 4.340 0.017 0.000 0.279 123 L C -0.200 176.580 176.870 -0.150 0.000 1.108 123 L CA 0.195 54.727 54.840 -0.513 0.000 0.852 123 L CB 0.868 42.350 42.059 -0.961 0.000 1.169 123 L HN 0.853 nan 8.230 nan 0.000 0.452 124 D N 4.391 124.782 120.400 -0.016 0.000 2.262 124 D HA 0.156 4.806 4.640 0.017 0.000 0.212 124 D C 0.125 176.431 176.300 0.011 0.000 0.964 124 D CA 0.793 54.806 54.000 0.022 0.000 0.875 124 D CB 0.386 41.227 40.800 0.069 0.000 0.996 124 D HN 0.466 nan 8.370 nan 0.000 0.497 125 L N -2.034 119.200 121.223 0.019 0.000 2.518 125 L HA 0.716 5.066 4.340 0.017 0.000 0.257 125 L C -1.578 175.317 176.870 0.042 0.000 0.980 125 L CA -1.226 53.630 54.840 0.026 0.000 0.837 125 L CB 2.599 44.682 42.059 0.039 0.000 1.410 125 L HN -0.219 nan 8.230 nan 0.000 0.410 126 L N 2.120 123.376 121.223 0.054 0.000 2.680 126 L HA 0.559 4.909 4.340 0.017 0.000 0.260 126 L C -1.978 174.964 176.870 0.119 0.000 0.975 126 L CA 0.185 55.097 54.840 0.120 0.000 0.920 126 L CB 1.525 43.624 42.059 0.066 0.000 1.234 126 L HN 0.770 nan 8.230 nan 0.000 0.429 127 D N 2.808 123.285 120.400 0.129 0.000 2.469 127 D HA 0.280 4.930 4.640 0.017 0.000 0.251 127 D C 0.054 176.351 176.300 -0.005 0.000 1.173 127 D CA -0.184 53.836 54.000 0.034 0.000 0.882 127 D CB 1.533 42.301 40.800 -0.053 0.000 1.129 127 D HN 0.540 nan 8.370 nan 0.000 0.549 128 D N 2.072 122.529 120.400 0.097 0.000 2.149 128 D HA -0.122 4.528 4.640 0.017 0.000 0.201 128 D C 1.054 177.246 176.300 -0.179 0.000 0.972 128 D CA 0.665 54.719 54.000 0.092 0.000 0.835 128 D CB 0.444 41.390 40.800 0.244 0.000 0.966 128 D HN 0.541 nan 8.370 nan 0.000 0.476 129 D N 0.606 120.939 120.400 -0.112 0.000 2.178 129 D HA -0.093 4.557 4.640 0.017 0.000 0.201 129 D C 1.611 177.789 176.300 -0.203 0.000 0.980 129 D CA 0.793 54.717 54.000 -0.126 0.000 0.842 129 D CB 0.169 40.934 40.800 -0.058 0.000 0.948 129 D HN 0.274 nan 8.370 nan 0.000 0.472 130 R N -0.254 120.089 120.500 -0.261 0.000 2.397 130 R HA 0.261 4.612 4.340 0.017 0.000 0.241 130 R C 0.158 176.155 176.300 -0.505 0.000 0.914 130 R CA -0.282 55.655 56.100 -0.271 0.000 1.071 130 R CB 0.805 31.016 30.300 -0.148 0.000 1.116 130 R HN -0.043 nan 8.270 nan 0.000 0.524 131 R N 0.431 120.387 120.500 -0.907 0.000 3.422 131 R HA -0.122 4.228 4.340 0.017 0.000 0.267 131 R C -0.981 174.633 176.300 -1.143 0.000 1.074 131 R CA 0.423 55.492 56.100 -1.719 0.000 0.718 131 R CB -1.996 27.608 30.300 -1.160 0.000 1.157 131 R HN -0.012 nan 8.270 nan 0.000 0.440 132 V N -0.418 119.073 119.914 -0.705 0.000 2.513 132 V HA 0.681 4.812 4.120 0.017 0.000 0.299 132 V C 0.547 176.707 176.094 0.111 0.000 1.035 132 V CA -0.422 61.666 62.300 -0.352 0.000 0.889 132 V CB 2.093 33.506 31.823 -0.683 0.000 0.988 132 V HN 0.259 nan 8.190 nan 0.000 0.440 133 T N 1.949 116.618 114.554 0.192 0.000 2.843 133 T HA 0.830 5.191 4.350 0.017 0.000 0.302 133 T C -0.586 174.220 174.700 0.177 0.000 1.232 133 T CA 0.072 62.311 62.100 0.232 0.000 1.009 133 T CB 1.966 71.010 68.868 0.293 0.000 1.254 133 T HN 1.266 nan 8.240 nan 0.000 0.504 134 G N 1.700 110.620 108.800 0.200 0.000 2.702 134 G HA2 0.644 4.614 3.960 0.017 0.000 0.296 134 G HA3 0.644 4.614 3.960 0.017 0.000 0.296 134 G C -1.702 173.389 174.900 0.318 0.000 1.463 134 G CA -0.672 44.561 45.100 0.222 0.000 0.890 134 G HN 0.831 nan 8.290 nan 0.000 0.534 135 F N -0.027 120.035 119.950 0.186 0.000 2.650 135 F HA 0.900 5.436 4.527 0.014 0.000 0.320 135 F C -0.218 175.713 175.800 0.217 0.000 1.091 135 F CA -1.182 56.945 58.000 0.212 0.000 0.962 135 F CB 2.103 41.322 39.000 0.365 0.000 1.363 135 F HN 0.709 nan 8.300 nan 0.000 0.482 136 S N 0.952 116.865 115.700 0.355 0.000 2.541 136 S HA 0.690 5.170 4.470 0.017 0.000 0.280 136 S C -1.152 173.675 174.600 0.379 0.000 1.112 136 S CA -0.752 57.589 58.200 0.236 0.000 0.925 136 S CB 1.554 64.845 63.200 0.151 0.000 1.067 136 S HN 0.751 nan 8.310 nan 0.000 0.479 137 I N 3.083 123.860 120.570 0.346 0.000 2.337 137 I HA 0.193 4.374 4.170 0.017 0.000 0.291 137 I C 1.582 177.850 176.117 0.252 0.000 1.046 137 I CA -0.339 61.147 61.300 0.309 0.000 1.324 137 I CB 1.360 39.492 38.000 0.220 0.000 1.409 137 I HN 1.040 nan 8.210 nan 0.000 0.494 138 T N 1.347 116.036 114.554 0.225 0.000 3.037 138 T HA 0.354 4.715 4.350 0.017 0.000 0.252 138 T C 0.712 175.501 174.700 0.148 0.000 1.073 138 T CA 0.236 62.438 62.100 0.170 0.000 1.091 138 T CB 0.482 69.437 68.868 0.146 0.000 0.935 138 T HN 0.697 nan 8.240 nan 0.000 0.488 139 G N -1.359 107.547 108.800 0.177 0.000 2.554 139 G HA2 0.614 4.584 3.960 0.017 0.000 0.306 139 G HA3 0.614 4.584 3.960 0.017 0.000 0.306 139 G C -0.322 174.671 174.900 0.155 0.000 1.320 139 G CA -0.183 44.986 45.100 0.115 0.000 0.800 139 G HN 1.119 nan 8.290 nan 0.000 0.481 140 G N -1.071 107.723 108.800 -0.011 0.000 2.353 140 G HA2 0.423 4.393 3.960 0.017 0.000 0.615 140 G HA3 0.423 4.393 3.960 0.017 0.000 0.615 140 G C -0.727 174.014 174.900 -0.266 0.000 1.280 140 G CA -0.002 45.086 45.100 -0.021 0.000 1.000 140 G HN 1.326 nan 8.290 nan 0.000 0.516 141 E N 0.185 120.317 120.200 -0.113 0.000 2.014 141 E HA 0.645 5.006 4.350 0.017 0.000 0.275 141 E C 0.095 176.652 176.600 -0.071 0.000 0.997 141 E CA -0.369 55.945 56.400 -0.143 0.000 0.804 141 E CB 0.699 30.370 29.700 -0.048 0.000 1.090 141 E HN 1.128 nan 8.360 nan 0.000 0.401 142 H N 0.474 119.541 119.070 -0.005 0.000 2.838 142 H HA 0.362 4.929 4.556 0.018 0.000 0.269 142 H C -0.817 174.507 175.328 -0.006 0.000 1.463 142 H CA -1.295 54.747 56.048 -0.010 0.000 1.141 142 H CB 0.608 30.369 29.762 -0.002 0.000 1.821 142 H HN 0.282 nan 8.280 nan 0.000 0.544 143 R N 0.175 120.809 120.500 0.224 0.000 2.700 143 R HA 0.372 4.723 4.340 0.017 0.000 0.377 143 R C -0.513 175.915 176.300 0.213 0.000 1.130 143 R CA -0.145 56.037 56.100 0.137 0.000 1.055 143 R CB 0.451 30.764 30.300 0.021 0.000 1.387 143 R HN 0.367 nan 8.270 nan 0.000 0.580 144 L N 1.856 123.308 121.223 0.383 0.000 2.709 144 L HA 0.382 4.732 4.340 0.017 0.000 0.236 144 L C -0.128 176.921 176.870 0.298 0.000 1.266 144 L CA -0.450 54.537 54.840 0.245 0.000 0.987 144 L CB 0.406 42.489 42.059 0.039 0.000 1.306 144 L HN 0.014 nan 8.230 nan 0.000 0.467 145 R N 0.997 121.643 120.500 0.242 0.000 2.491 145 R HA 0.144 4.495 4.340 0.017 0.000 0.283 145 R C 0.408 176.815 176.300 0.178 0.000 1.072 145 R CA -0.072 56.149 56.100 0.202 0.000 1.048 145 R CB 0.166 30.537 30.300 0.119 0.000 0.983 145 R HN 0.458 nan 8.270 nan 0.000 0.450 146 N N 0.327 119.131 118.700 0.175 0.000 2.754 146 N HA -0.294 4.456 4.740 0.017 0.000 0.248 146 N C -1.103 174.492 175.510 0.142 0.000 1.093 146 N CA 0.257 53.389 53.050 0.137 0.000 0.699 146 N CB -1.136 37.405 38.487 0.091 0.000 1.016 146 N HN 0.535 nan 8.380 nan 0.000 0.552 147 Y N 1.864 122.192 120.300 0.047 0.000 2.442 147 Y HA 0.242 4.801 4.550 0.016 0.000 0.330 147 Y C 0.311 176.178 175.900 -0.055 0.000 1.129 147 Y CA 0.366 58.462 58.100 -0.006 0.000 1.365 147 Y CB 0.646 39.087 38.460 -0.033 0.000 1.233 147 Y HN -0.000 nan 8.280 nan 0.000 0.529 148 K N 4.437 124.585 120.400 -0.421 0.000 2.482 148 K HA 0.502 4.832 4.320 0.017 0.000 0.251 148 K C -1.686 174.616 176.600 -0.496 0.000 0.936 148 K CA -0.637 55.469 56.287 -0.302 0.000 0.791 148 K CB 1.785 34.221 32.500 -0.106 0.000 1.213 148 K HN 0.642 nan 8.250 nan 0.000 0.428 149 S N 2.365 117.813 115.700 -0.420 0.000 2.549 149 S HA 0.661 5.141 4.470 0.017 0.000 0.280 149 S C -1.667 172.911 174.600 -0.037 0.000 1.109 149 S CA -0.566 57.473 58.200 -0.268 0.000 0.905 149 S CB 1.636 64.604 63.200 -0.386 0.000 1.081 149 S HN 0.276 nan 8.310 nan 0.000 0.477 150 V N 3.049 123.042 119.914 0.131 0.000 2.709 150 V HA 0.644 4.775 4.120 0.017 0.000 0.308 150 V C -0.552 175.700 176.094 0.263 0.000 1.062 150 V CA -0.537 61.850 62.300 0.145 0.000 0.901 150 V CB 2.196 34.048 31.823 0.048 0.000 1.003 150 V HN 0.943 nan 8.190 nan 0.000 0.425 151 T N 2.827 117.516 114.554 0.226 0.000 2.840 151 T HA 0.615 4.975 4.350 0.017 0.000 0.287 151 T C -0.211 174.584 174.700 0.158 0.000 0.991 151 T CA -0.509 61.746 62.100 0.260 0.000 0.964 151 T CB 1.522 70.537 68.868 0.244 0.000 0.954 151 T HN 0.913 nan 8.240 nan 0.000 0.438 152 T N -0.044 114.589 114.554 0.132 0.000 2.856 152 T HA 0.755 5.115 4.350 0.017 0.000 0.283 152 T C -0.414 174.087 174.700 -0.331 0.000 1.008 152 T CA -0.758 61.262 62.100 -0.133 0.000 0.997 152 T CB 1.261 70.068 68.868 -0.101 0.000 0.992 152 T HN 0.274 nan 8.240 nan 0.000 0.454 153 V N 4.091 123.757 119.914 -0.413 0.000 2.435 153 V HA 0.469 4.599 4.120 0.017 0.000 0.290 153 V C -0.372 175.404 176.094 -0.530 0.000 1.030 153 V CA -0.739 61.356 62.300 -0.342 0.000 0.881 153 V CB 0.958 32.756 31.823 -0.042 0.000 0.983 153 V HN 0.914 nan 8.190 nan 0.000 0.445 154 H N 3.370 122.448 119.070 0.013 0.000 2.637 154 H HA 0.492 5.057 4.556 0.016 0.000 0.363 154 H C -0.245 175.136 175.328 0.088 0.000 1.131 154 H CA -0.806 55.258 56.048 0.026 0.000 1.183 154 H CB 1.984 31.757 29.762 0.019 0.000 1.637 154 H HN 0.518 nan 8.280 nan 0.000 0.531 155 R N 1.541 122.170 120.500 0.214 0.000 2.490 155 R HA 0.251 4.601 4.340 0.017 0.000 0.280 155 R C -1.252 175.228 176.300 0.300 0.000 1.077 155 R CA -0.169 56.055 56.100 0.207 0.000 1.065 155 R CB 0.385 30.759 30.300 0.124 0.000 1.003 155 R HN 0.441 nan 8.270 nan 0.000 0.470 156 F N 4.005 124.037 119.950 0.137 0.000 2.607 156 F HA 0.241 4.780 4.527 0.020 0.000 0.322 156 F C -1.191 174.703 175.800 0.158 0.000 1.176 156 F CA -0.438 57.650 58.000 0.146 0.000 0.977 156 F CB 1.208 40.313 39.000 0.175 0.000 1.242 156 F HN 0.674 nan 8.300 nan 0.000 0.465 166 W N 3.207 124.594 121.300 0.145 0.000 2.365 166 W HA 0.701 5.374 4.660 0.022 0.000 0.410 166 W C 0.616 177.272 176.519 0.230 0.000 1.634 166 W CA -0.691 56.792 57.345 0.231 0.000 1.761 166 W CB 1.694 31.372 29.460 0.363 0.000 1.485 166 W HN 0.353 nan 8.180 nan 0.000 0.706 167 T N -0.452 114.378 114.554 0.460 0.000 2.894 167 T HA 0.525 4.885 4.350 0.017 0.000 0.309 167 T C -1.861 172.909 174.700 0.116 0.000 1.208 167 T CA -0.525 61.736 62.100 0.268 0.000 1.016 167 T CB 1.285 70.250 68.868 0.162 0.000 1.192 167 T HN 0.126 nan 8.240 nan 0.000 0.491 168 V N 3.565 123.519 119.914 0.067 0.000 2.656 168 V HA 0.675 4.806 4.120 0.017 0.000 0.307 168 V C -0.531 175.562 176.094 -0.002 0.000 1.051 168 V CA -0.705 61.554 62.300 -0.068 0.000 0.893 168 V CB 2.028 33.720 31.823 -0.218 0.000 0.999 168 V HN 0.805 nan 8.190 nan 0.000 0.426 169 V N 6.006 125.898 119.914 -0.037 0.000 2.409 169 V HA 0.506 4.636 4.120 0.017 0.000 0.291 169 V C -0.330 175.757 176.094 -0.012 0.000 1.020 169 V CA -0.463 61.822 62.300 -0.025 0.000 0.848 169 V CB 1.668 33.475 31.823 -0.026 0.000 0.990 169 V HN 0.621 nan 8.190 nan 0.000 0.430 170 L N 4.500 125.725 121.223 0.004 0.000 2.307 170 L HA 0.655 5.006 4.340 0.017 0.000 0.284 170 L C -0.174 176.676 176.870 -0.034 0.000 1.023 170 L CA -0.261 54.527 54.840 -0.087 0.000 0.810 170 L CB 1.824 43.756 42.059 -0.212 0.000 1.231 170 L HN 0.674 nan 8.230 nan 0.000 0.423 171 E N 2.295 122.491 120.200 -0.007 0.000 2.241 171 E HA 0.438 4.799 4.350 0.017 0.000 0.263 171 E C -1.156 175.546 176.600 0.170 0.000 0.882 171 E CA -0.402 56.095 56.400 0.162 0.000 0.769 171 E CB 1.704 31.519 29.700 0.192 0.000 1.185 171 E HN 0.617 nan 8.360 nan 0.000 0.415 172 S N 2.863 118.755 115.700 0.321 0.000 2.689 172 S HA 0.790 5.270 4.470 0.017 0.000 0.306 172 S C -0.937 173.794 174.600 0.219 0.000 1.104 172 S CA -0.672 57.702 58.200 0.290 0.000 0.973 172 S CB 1.084 64.629 63.200 0.575 0.000 1.121 172 S HN 0.557 nan 8.310 nan 0.000 0.523 173 Y N -2.075 118.131 120.300 -0.157 0.000 2.624 173 Y HA 0.815 5.375 4.550 0.017 0.000 0.334 173 Y C -1.548 173.851 175.900 -0.835 0.000 1.155 173 Y CA -1.401 56.389 58.100 -0.518 0.000 1.046 173 Y CB 0.924 39.039 38.460 -0.575 0.000 1.316 173 Y HN 0.739 nan 8.280 nan 0.000 0.457 174 V N 3.265 122.711 119.914 -0.779 0.000 2.789 174 V HA 0.924 5.054 4.120 0.017 0.000 0.311 174 V C -1.731 174.184 176.094 -0.298 0.000 1.073 174 V CA -0.464 61.446 62.300 -0.651 0.000 0.921 174 V CB 1.689 33.051 31.823 -0.768 0.000 1.009 174 V HN 1.165 nan 8.190 nan 0.000 0.426 175 V N 4.267 124.124 119.914 -0.095 0.000 3.242 175 V HA 0.590 4.721 4.120 0.017 0.000 0.298 175 V C -1.509 174.622 176.094 0.063 0.000 1.352 175 V CA -0.672 61.651 62.300 0.038 0.000 1.052 175 V CB 2.605 34.553 31.823 0.208 0.000 1.101 175 V HN 0.990 nan 8.190 nan 0.000 0.446 176 D N 2.120 122.573 120.400 0.089 0.000 2.350 176 D HA 0.332 4.982 4.640 0.017 0.000 0.249 176 D C -0.134 176.217 176.300 0.085 0.000 1.119 176 D CA 0.248 54.292 54.000 0.073 0.000 0.886 176 D CB 1.758 42.601 40.800 0.072 0.000 1.195 176 D HN 0.386 nan 8.370 nan 0.000 0.437 177 V N 5.026 124.979 119.914 0.065 0.000 2.446 177 V HA 0.111 4.241 4.120 0.017 0.000 0.276 177 V C -1.742 174.382 176.094 0.050 0.000 1.030 177 V CA -1.061 61.276 62.300 0.062 0.000 1.033 177 V CB 0.344 32.194 31.823 0.046 0.000 0.993 177 V HN 0.433 nan 8.190 nan 0.000 0.477 178 P HA 0.188 nan 4.420 nan 0.000 0.272 178 P C -0.331 176.978 177.300 0.015 0.000 1.240 178 P CA -0.561 62.557 63.100 0.030 0.000 0.791 178 P CB 0.551 32.262 31.700 0.017 0.000 0.978 179 E N 0.562 120.767 120.200 0.008 0.000 2.328 179 E HA 0.365 4.726 4.350 0.017 0.000 0.265 179 E C 1.148 177.745 176.600 -0.005 0.000 1.057 179 E CA 1.362 57.764 56.400 0.003 0.000 0.916 179 E CB -0.778 28.922 29.700 0.001 0.000 0.993 179 E HN 0.683 nan 8.360 nan 0.000 0.446 180 G N 3.253 112.051 108.800 -0.003 0.000 2.144 180 G HA2 -0.264 3.706 3.960 0.017 0.000 0.218 180 G HA3 -0.264 3.706 3.960 0.017 0.000 0.218 180 G C -0.061 174.833 174.900 -0.010 0.000 0.988 180 G CA 0.018 45.112 45.100 -0.008 0.000 0.659 180 G HN 0.567 nan 8.290 nan 0.000 0.522 181 N N -0.636 118.062 118.700 -0.003 0.000 2.577 181 N HA 0.777 5.527 4.740 0.017 0.000 0.285 181 N C -0.092 175.425 175.510 0.012 0.000 1.309 181 N CA -0.053 52.997 53.050 -0.000 0.000 0.798 181 N CB 1.645 40.130 38.487 -0.004 0.000 1.463 181 N HN 0.414 nan 8.380 nan 0.000 0.518 182 S N -1.152 114.559 115.700 0.019 0.000 2.704 182 S HA 0.372 4.853 4.470 0.017 0.000 0.305 182 S C 0.491 175.114 174.600 0.039 0.000 1.107 182 S CA -0.696 57.519 58.200 0.025 0.000 0.993 182 S CB 1.635 64.848 63.200 0.021 0.000 1.110 182 S HN 0.599 nan 8.310 nan 0.000 0.534 183 E N 0.776 121.000 120.200 0.039 0.000 2.130 183 E HA -0.218 4.143 4.350 0.017 0.000 0.196 183 E C 1.470 178.105 176.600 0.060 0.000 0.998 183 E CA 1.748 58.177 56.400 0.048 0.000 0.806 183 E CB -0.235 29.485 29.700 0.033 0.000 0.738 183 E HN 0.722 nan 8.360 nan 0.000 0.459 184 E N 0.936 121.165 120.200 0.049 0.000 2.072 184 E HA -0.162 4.199 4.350 0.017 0.000 0.191 184 E C 1.636 178.277 176.600 0.067 0.000 0.985 184 E CA 1.153 57.585 56.400 0.053 0.000 0.801 184 E CB -0.080 29.644 29.700 0.039 0.000 0.750 184 E HN 0.204 nan 8.360 nan 0.000 0.452 185 D N -0.096 120.340 120.400 0.059 0.000 2.120 185 D HA -0.203 4.447 4.640 0.017 0.000 0.191 185 D C 2.195 178.566 176.300 0.117 0.000 0.994 185 D CA 2.351 56.390 54.000 0.065 0.000 0.838 185 D CB -1.050 39.770 40.800 0.034 0.000 0.976 185 D HN 0.348 nan 8.370 nan 0.000 0.447 186 T N -0.589 114.041 114.554 0.127 0.000 2.759 186 T HA -0.227 4.134 4.350 0.017 0.000 0.269 186 T C 2.002 176.842 174.700 0.232 0.000 1.042 186 T CA 1.794 64.014 62.100 0.199 0.000 1.140 186 T CB -0.081 68.891 68.868 0.174 0.000 0.864 186 T HN 0.074 nan 8.240 nan 0.000 0.455 187 R N 0.349 120.966 120.500 0.195 0.000 2.075 187 R HA 0.165 4.516 4.340 0.017 0.000 0.232 187 R C 2.558 178.958 176.300 0.166 0.000 1.126 187 R CA 1.171 57.401 56.100 0.216 0.000 0.963 187 R CB -0.594 29.796 30.300 0.150 0.000 0.858 187 R HN 0.474 nan 8.270 nan 0.000 0.435 188 L N -0.138 121.168 121.223 0.138 0.000 2.093 188 L HA -0.113 4.237 4.340 0.017 0.000 0.208 188 L C 2.244 179.195 176.870 0.134 0.000 1.085 188 L CA 1.327 56.236 54.840 0.115 0.000 0.755 188 L CB -0.444 41.674 42.059 0.098 0.000 0.904 188 L HN 0.245 nan 8.230 nan 0.000 0.435 189 F N 0.540 120.488 119.950 -0.003 0.000 2.060 189 F HA -0.212 4.316 4.527 0.002 0.000 0.295 189 F C 2.528 178.278 175.800 -0.083 0.000 1.120 189 F CA 1.390 59.361 58.000 -0.049 0.000 1.205 189 F CB -0.136 38.830 39.000 -0.058 0.000 0.986 189 F HN -0.019 nan 8.300 nan 0.000 0.470 190 A N 0.335 122.929 122.820 -0.376 0.000 1.908 190 A HA -0.246 4.084 4.320 0.017 0.000 0.218 190 A C 1.835 179.206 177.584 -0.356 0.000 1.181 190 A CA 2.174 53.865 52.037 -0.577 0.000 0.627 190 A CB -1.132 17.495 19.000 -0.621 0.000 0.818 190 A HN 0.530 nan 8.150 nan 0.000 0.445 191 D N -0.720 119.620 120.400 -0.100 0.000 2.178 191 D HA -0.081 4.569 4.640 0.017 0.000 0.201 191 D C 1.963 178.248 176.300 -0.026 0.000 0.980 191 D CA 1.702 55.710 54.000 0.013 0.000 0.842 191 D CB -0.658 40.195 40.800 0.088 0.000 0.948 191 D HN 0.414 nan 8.370 nan 0.000 0.472 192 T N 0.539 115.051 114.554 -0.069 0.000 2.746 192 T HA -0.116 4.244 4.350 0.017 0.000 0.267 192 T C 2.239 176.918 174.700 -0.035 0.000 1.039 192 T CA 1.586 63.665 62.100 -0.034 0.000 1.142 192 T CB -0.197 68.658 68.868 -0.022 0.000 0.866 192 T HN 0.185 nan 8.240 nan 0.000 0.444 193 V N -0.021 119.789 119.914 -0.172 0.000 2.346 193 V HA 0.019 4.150 4.120 0.017 0.000 0.244 193 V C 2.252 178.386 176.094 0.067 0.000 1.037 193 V CA 1.111 63.368 62.300 -0.071 0.000 1.029 193 V CB -1.022 30.559 31.823 -0.404 0.000 0.663 193 V HN 0.432 nan 8.190 nan 0.000 0.454 194 I N 0.463 121.021 120.570 -0.020 0.000 2.208 194 I HA -0.226 3.955 4.170 0.017 0.000 0.245 194 I C 3.015 179.188 176.117 0.094 0.000 1.097 194 I CA 2.386 63.722 61.300 0.060 0.000 1.363 194 I CB -0.417 37.623 38.000 0.066 0.000 1.051 194 I HN 0.298 nan 8.210 nan 0.000 0.413 195 R N 0.757 121.300 120.500 0.072 0.000 2.092 195 R HA -0.173 4.178 4.340 0.017 0.000 0.231 195 R C 2.307 178.655 176.300 0.080 0.000 1.119 195 R CA 1.265 57.405 56.100 0.067 0.000 0.970 195 R CB -0.122 30.208 30.300 0.050 0.000 0.864 195 R HN 0.227 nan 8.270 nan 0.000 0.440 196 L N 1.242 122.531 121.223 0.109 0.000 2.109 196 L HA -0.101 4.250 4.340 0.017 0.000 0.207 196 L C 1.617 178.606 176.870 0.199 0.000 1.086 196 L CA 1.534 56.450 54.840 0.127 0.000 0.760 196 L CB -0.379 41.746 42.059 0.109 0.000 0.910 196 L HN 0.180 nan 8.230 nan 0.000 0.437 197 N N -0.563 118.254 118.700 0.194 0.000 2.120 197 N HA -0.149 4.601 4.740 0.017 0.000 0.188 197 N C 1.884 177.472 175.510 0.130 0.000 1.024 197 N CA 1.345 54.477 53.050 0.137 0.000 0.852 197 N CB -0.343 38.223 38.487 0.131 0.000 1.003 197 N HN 0.316 nan 8.380 nan 0.000 0.424 198 L N 1.014 122.308 121.223 0.119 0.000 2.083 198 L HA -0.171 4.179 4.340 0.017 0.000 0.209 198 L C 2.303 179.197 176.870 0.040 0.000 1.083 198 L CA 1.105 55.994 54.840 0.082 0.000 0.752 198 L CB -0.335 41.758 42.059 0.058 0.000 0.899 198 L HN 0.250 nan 8.230 nan 0.000 0.433 199 Q N -0.236 119.590 119.800 0.044 0.000 2.084 199 Q HA -0.256 4.094 4.340 0.017 0.000 0.202 199 Q C 2.237 178.246 176.000 0.015 0.000 0.978 199 Q CA 1.488 57.303 55.803 0.021 0.000 0.844 199 Q CB -0.047 28.714 28.738 0.039 0.000 0.898 199 Q HN 0.362 nan 8.270 nan 0.000 0.426 200 K N 0.621 121.037 120.400 0.026 0.000 2.057 200 K HA -0.173 4.157 4.320 0.017 0.000 0.206 200 K C 2.089 178.675 176.600 -0.024 0.000 1.050 200 K CA 0.776 57.034 56.287 -0.047 0.000 0.935 200 K CB -0.090 32.262 32.500 -0.248 0.000 0.715 200 K HN 0.092 nan 8.250 nan 0.000 0.439 201 L N 1.080 122.322 121.223 0.032 0.000 2.042 201 L HA -0.150 4.200 4.340 0.017 0.000 0.210 201 L C 2.164 179.009 176.870 -0.041 0.000 1.076 201 L CA 2.086 56.939 54.840 0.022 0.000 0.749 201 L CB -0.686 41.385 42.059 0.019 0.000 0.893 201 L HN 0.209 nan 8.230 nan 0.000 0.432 202 A N -1.158 121.631 122.820 -0.052 0.000 1.859 202 A HA -0.256 4.074 4.320 0.017 0.000 0.217 202 A C 2.394 179.930 177.584 -0.081 0.000 1.198 202 A CA 2.379 54.360 52.037 -0.092 0.000 0.629 202 A CB -1.280 17.650 19.000 -0.116 0.000 0.830 202 A HN 0.544 nan 8.150 nan 0.000 0.446 203 S N -0.376 115.289 115.700 -0.058 0.000 2.359 203 S HA -0.185 4.295 4.470 0.017 0.000 0.222 203 S C 1.806 176.381 174.600 -0.041 0.000 1.038 203 S CA 1.799 59.971 58.200 -0.047 0.000 1.051 203 S CB -0.515 62.665 63.200 -0.034 0.000 0.944 203 S HN 0.420 nan 8.310 nan 0.000 0.433 204 I N 1.127 121.673 120.570 -0.040 0.000 2.361 204 I HA -0.137 4.043 4.170 0.017 0.000 0.251 204 I C 2.495 178.593 176.117 -0.032 0.000 1.133 204 I CA 1.378 62.657 61.300 -0.035 0.000 1.413 204 I CB -0.767 37.214 38.000 -0.032 0.000 1.073 204 I HN 0.246 nan 8.210 nan 0.000 0.424 205 T N -0.533 113.997 114.554 -0.040 0.000 2.851 205 T HA -0.083 4.277 4.350 0.017 0.000 0.262 205 T C 1.760 176.445 174.700 -0.025 0.000 1.043 205 T CA 1.033 63.111 62.100 -0.037 0.000 1.140 205 T CB -0.043 68.794 68.868 -0.052 0.000 0.872 205 T HN 0.370 nan 8.240 nan 0.000 0.446 206 E N 0.946 121.121 120.200 -0.041 0.000 2.204 206 E HA -0.032 4.329 4.350 0.017 0.000 0.195 206 E C 2.324 178.921 176.600 -0.004 0.000 0.990 206 E CA 0.835 57.216 56.400 -0.032 0.000 0.821 206 E CB -0.095 29.567 29.700 -0.064 0.000 0.750 206 E HN 0.441 nan 8.360 nan 0.000 0.477 207 A N 0.894 123.708 122.820 -0.010 0.000 1.929 207 A HA -0.132 4.198 4.320 0.017 0.000 0.216 207 A C 2.097 179.685 177.584 0.006 0.000 1.176 207 A CA 1.001 53.037 52.037 -0.002 0.000 0.628 207 A CB -0.338 18.656 19.000 -0.010 0.000 0.816 207 A HN 0.130 nan 8.150 nan 0.000 0.444 208 M N -0.279 119.323 119.600 0.004 0.000 2.279 208 M HA -0.077 4.413 4.480 0.017 0.000 0.264 208 M C 1.200 177.516 176.300 0.026 0.000 1.062 208 M CA 0.652 55.958 55.300 0.011 0.000 1.099 208 M CB -0.462 32.141 32.600 0.006 0.000 1.394 208 M HN 0.467 nan 8.290 nan 0.000 0.426 209 N N 0.000 118.722 118.700 0.037 0.000 1.763 209 N HA 0.000 4.750 4.740 0.017 0.000 0.220 209 N CA 0.000 53.087 53.050 0.061 0.000 0.885 209 N CB 0.000 38.540 38.487 0.088 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667