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 3ko9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.401 176.300 0.168 0.000 1.140 1 M CA 0.000 55.481 55.300 0.302 0.000 0.988 1 M CB 0.000 32.788 32.600 0.313 0.000 1.302 2 R N 1.181 121.775 120.500 0.156 0.000 2.494 2 R HA 0.939 5.256 4.340 -0.039 0.000 0.305 2 R C -1.505 174.763 176.300 -0.052 0.000 0.959 2 R CA -0.865 55.178 56.100 -0.094 0.000 0.864 2 R CB 2.236 32.334 30.300 -0.337 0.000 1.159 2 R HN 1.042 nan 8.270 nan 0.000 0.446 3 V N 3.975 123.796 119.914 -0.155 0.000 2.808 3 V HA 0.444 4.540 4.120 -0.039 0.000 0.308 3 V C -1.309 174.785 176.094 0.000 0.000 1.099 3 V CA -0.644 61.649 62.300 -0.012 0.000 0.920 3 V CB 2.467 34.325 31.823 0.058 0.000 1.014 3 V HN 0.448 nan 8.190 nan 0.000 0.425 4 V N 7.817 127.838 119.914 0.180 0.000 2.350 4 V HA 0.541 4.638 4.120 -0.039 0.000 0.285 4 V C -0.234 176.014 176.094 0.256 0.000 1.014 4 V CA -0.326 62.130 62.300 0.260 0.000 0.831 4 V CB 1.480 33.478 31.823 0.292 0.000 1.000 4 V HN 0.692 nan 8.190 nan 0.000 0.433 5 I N 4.950 125.618 120.570 0.163 0.000 2.339 5 I HA 0.504 4.651 4.170 -0.039 0.000 0.290 5 I C -0.128 176.046 176.117 0.094 0.000 0.994 5 I CA -0.263 61.099 61.300 0.103 0.000 1.191 5 I CB 1.606 39.644 38.000 0.063 0.000 1.343 5 I HN 0.543 nan 8.210 nan 0.000 0.458 6 Q N 5.179 125.026 119.800 0.078 0.000 2.321 6 Q HA 0.437 4.754 4.340 -0.039 0.000 0.270 6 Q C -0.664 175.339 176.000 0.004 0.000 1.032 6 Q CA -0.863 54.976 55.803 0.061 0.000 0.784 6 Q CB 2.673 31.492 28.738 0.136 0.000 1.264 6 Q HN 0.462 nan 8.270 nan 0.000 0.448 7 R N 1.617 122.085 120.500 -0.053 0.000 2.442 7 R HA 0.375 4.692 4.340 -0.039 0.000 0.291 7 R C -0.733 175.561 176.300 -0.010 0.000 1.069 7 R CA -0.121 55.914 56.100 -0.108 0.000 1.022 7 R CB 0.492 30.614 30.300 -0.296 0.000 0.976 7 R HN 0.468 nan 8.270 nan 0.000 0.443 8 V N 1.037 120.985 119.914 0.057 0.000 2.841 8 V HA 0.368 4.464 4.120 -0.039 0.000 0.310 8 V C 0.229 176.349 176.094 0.043 0.000 1.090 8 V CA -0.925 61.401 62.300 0.043 0.000 0.930 8 V CB 2.275 34.110 31.823 0.019 0.000 1.014 8 V HN 0.818 nan 8.190 nan 0.000 0.425 9 K N 2.648 123.056 120.400 0.013 0.000 2.296 9 K HA 0.450 4.746 4.320 -0.039 0.000 0.200 9 K C 0.799 177.362 176.600 -0.060 0.000 1.048 9 K CA 1.104 57.375 56.287 -0.026 0.000 0.966 9 K CB 0.236 32.730 32.500 -0.010 0.000 0.754 9 K HN 1.131 nan 8.250 nan 0.000 0.466 10 G N -0.308 108.470 108.800 -0.037 0.000 2.441 10 G HA2 0.587 4.524 3.960 -0.039 0.000 0.294 10 G HA3 0.587 4.524 3.960 -0.039 0.000 0.294 10 G C -1.986 172.898 174.900 -0.026 0.000 1.393 10 G CA -0.294 44.781 45.100 -0.041 0.000 0.796 10 G HN 0.126 nan 8.290 nan 0.000 0.494 11 A N -0.708 122.095 122.820 -0.028 0.000 2.582 11 A HA 0.726 5.023 4.320 -0.039 0.000 0.297 11 A C -1.711 175.858 177.584 -0.024 0.000 1.059 11 A CA -0.428 51.595 52.037 -0.024 0.000 0.705 11 A CB 1.005 19.983 19.000 -0.038 0.000 1.279 11 A HN 1.208 nan 8.150 nan 0.000 0.404 12 I N 2.009 122.569 120.570 -0.016 0.000 2.497 12 I HA 0.397 4.544 4.170 -0.039 0.000 0.284 12 I C -0.733 175.378 176.117 -0.010 0.000 1.060 12 I CA -0.175 61.118 61.300 -0.012 0.000 1.071 12 I CB 1.852 39.849 38.000 -0.006 0.000 1.216 12 I HN 0.659 nan 8.210 nan 0.000 0.442 13 L N 6.608 127.823 121.223 -0.013 0.000 2.289 13 L HA 0.710 5.027 4.340 -0.039 0.000 0.285 13 L C -0.409 176.460 176.870 -0.002 0.000 1.049 13 L CA 0.182 55.015 54.840 -0.013 0.000 0.804 13 L CB 1.075 43.123 42.059 -0.018 0.000 1.195 13 L HN 0.725 nan 8.230 nan 0.000 0.428 14 S N 4.154 119.854 115.700 0.001 0.000 2.547 14 S HA 0.754 5.201 4.470 -0.039 0.000 0.281 14 S C -0.569 174.052 174.600 0.035 0.000 1.118 14 S CA -0.825 57.388 58.200 0.021 0.000 0.947 14 S CB 1.602 64.821 63.200 0.031 0.000 1.053 14 S HN 0.558 nan 8.310 nan 0.000 0.482 15 V N 0.130 120.077 119.914 0.055 0.000 3.177 15 V HA 0.690 4.786 4.120 -0.039 0.000 0.319 15 V C 0.313 176.475 176.094 0.113 0.000 1.125 15 V CA -1.434 60.922 62.300 0.094 0.000 1.029 15 V CB 0.960 32.826 31.823 0.071 0.000 1.119 15 V HN 0.925 nan 8.190 nan 0.000 0.452 27 L N 2.565 123.808 121.223 0.032 0.000 2.346 27 L HA 0.621 4.938 4.340 -0.039 0.000 0.276 27 L C 0.143 177.035 176.870 0.037 0.000 1.006 27 L CA -0.848 54.020 54.840 0.047 0.000 0.817 27 L CB 2.032 44.129 42.059 0.062 0.000 1.272 27 L HN 0.446 nan 8.230 nan 0.000 0.421 28 E N 2.871 123.095 120.200 0.039 0.000 2.183 28 E HA 0.462 4.789 4.350 -0.039 0.000 0.271 28 E C -1.131 175.485 176.600 0.028 0.000 0.919 28 E CA -0.772 55.646 56.400 0.030 0.000 0.781 28 E CB 1.937 31.654 29.700 0.028 0.000 1.140 28 E HN 0.463 nan 8.360 nan 0.000 0.402 29 I N 6.506 127.088 120.570 0.020 0.000 2.352 29 I HA 0.119 4.266 4.170 -0.039 0.000 0.290 29 I C 1.166 177.291 176.117 0.014 0.000 1.036 29 I CA 0.117 61.426 61.300 0.015 0.000 1.336 29 I CB 0.744 38.750 38.000 0.010 0.000 1.407 29 I HN 0.622 nan 8.210 nan 0.000 0.497 30 I N 1.034 121.612 120.570 0.014 0.000 4.139 30 I HA 0.325 4.472 4.170 -0.039 0.000 0.320 30 I C 0.418 176.540 176.117 0.009 0.000 1.290 30 I CA 0.208 61.518 61.300 0.015 0.000 1.253 30 I CB 0.582 38.597 38.000 0.024 0.000 1.122 30 I HN 0.316 nan 8.210 nan 0.000 0.421 31 S N 0.775 116.476 115.700 0.002 0.000 2.548 31 S HA 0.566 5.013 4.470 -0.039 0.000 0.276 31 S C -1.030 173.561 174.600 -0.015 0.000 1.129 31 S CA -0.568 57.628 58.200 -0.007 0.000 0.931 31 S CB 2.308 65.504 63.200 -0.008 0.000 1.068 31 S HN 0.288 nan 8.310 nan 0.000 0.480 32 E N 1.940 122.127 120.200 -0.021 0.000 2.308 32 E HA 0.589 4.916 4.350 -0.039 0.000 0.275 32 E C -1.046 175.534 176.600 -0.034 0.000 0.890 32 E CA -0.695 55.689 56.400 -0.025 0.000 0.754 32 E CB 2.276 31.964 29.700 -0.021 0.000 1.207 32 E HN 0.650 nan 8.360 nan 0.000 0.426 33 I N -1.534 119.013 120.570 -0.039 0.000 2.785 33 I HA 0.572 4.718 4.170 -0.039 0.000 0.302 33 I C -0.047 176.038 176.117 -0.054 0.000 1.069 33 I CA -0.962 60.311 61.300 -0.045 0.000 1.045 33 I CB 1.915 39.888 38.000 -0.046 0.000 1.236 33 I HN 0.205 nan 8.210 nan 0.000 0.429 34 K N 2.093 122.449 120.400 -0.074 0.000 3.736 34 K HA 0.340 4.636 4.320 -0.039 0.000 0.223 34 K C 0.067 176.566 176.600 -0.170 0.000 1.121 34 K CA -0.495 55.728 56.287 -0.106 0.000 1.731 34 K CB -0.089 32.346 32.500 -0.108 0.000 2.462 34 K HN 0.677 nan 8.250 nan 0.000 0.657 35 N N 0.701 119.199 118.700 -0.337 0.000 2.454 35 N HA 0.118 4.835 4.740 -0.039 0.000 0.254 35 N C 0.516 175.742 175.510 -0.474 0.000 1.228 35 N CA 0.899 53.598 53.050 -0.585 0.000 0.900 35 N CB 0.820 38.514 38.487 -1.321 0.000 1.089 35 N HN 0.643 nan 8.380 nan 0.000 0.449 36 G N 0.663 109.437 108.800 -0.044 0.000 2.366 36 G HA2 0.087 4.023 3.960 -0.039 0.000 0.190 36 G HA3 0.087 4.023 3.960 -0.039 0.000 0.190 36 G C -1.793 173.337 174.900 0.384 0.000 1.299 36 G CA -0.796 44.495 45.100 0.319 0.000 1.056 36 G HN 0.388 nan 8.290 nan 0.000 0.468 37 L N 0.782 122.147 121.223 0.238 0.000 2.385 37 L HA 0.692 5.009 4.340 -0.039 0.000 0.273 37 L C -0.288 176.578 176.870 -0.006 0.000 0.990 37 L CA -0.756 54.157 54.840 0.122 0.000 0.821 37 L CB 2.197 44.342 42.059 0.143 0.000 1.279 37 L HN 0.632 nan 8.230 nan 0.000 0.412 38 I N 2.085 122.617 120.570 -0.063 0.000 2.385 38 I HA 0.396 4.543 4.170 -0.039 0.000 0.294 38 I C -0.918 175.039 176.117 -0.268 0.000 0.988 38 I CA -0.151 61.019 61.300 -0.216 0.000 1.265 38 I CB 1.025 38.849 38.000 -0.293 0.000 1.388 38 I HN 0.662 nan 8.210 nan 0.000 0.480 39 C N 7.450 126.539 119.300 -0.352 0.000 2.386 39 C HA 0.399 4.836 4.460 -0.039 0.000 0.318 39 C C -0.460 174.385 174.990 -0.242 0.000 1.128 39 C CA -0.740 58.167 59.018 -0.186 0.000 1.438 39 C CB -0.359 27.342 27.740 -0.065 0.000 1.987 39 C HN 0.526 nan 8.230 nan 0.000 0.426 40 F N 3.613 123.594 119.950 0.053 0.000 2.434 40 F HA 0.399 4.930 4.527 0.008 0.000 0.358 40 F C 0.277 176.128 175.800 0.084 0.000 1.136 40 F CA -0.438 57.593 58.000 0.051 0.000 1.157 40 F CB 0.386 39.392 39.000 0.011 0.000 1.167 40 F HN 0.425 nan 8.300 nan 0.000 0.539 41 L N 4.201 125.585 121.223 0.269 0.000 2.265 41 L HA 0.778 5.094 4.340 -0.039 0.000 0.289 41 L C -0.006 177.050 176.870 0.309 0.000 1.033 41 L CA -0.082 54.927 54.840 0.281 0.000 0.814 41 L CB 0.949 43.211 42.059 0.337 0.000 1.203 41 L HN 0.533 nan 8.230 nan 0.000 0.423 42 G N 6.010 114.964 108.800 0.258 0.000 2.372 42 G HA2 0.618 4.554 3.960 -0.039 0.000 0.323 42 G HA3 0.618 4.554 3.960 -0.039 0.000 0.323 42 G C -0.900 174.384 174.900 0.639 0.000 1.152 42 G CA -0.509 44.791 45.100 0.333 0.000 0.906 42 G HN 0.621 nan 8.290 nan 0.000 0.460 43 I N 2.946 123.979 120.570 0.772 0.000 2.390 43 I HA 0.192 4.339 4.170 -0.039 0.000 0.283 43 I C 0.333 176.618 176.117 0.280 0.000 1.016 43 I CA -0.874 60.778 61.300 0.587 0.000 1.151 43 I CB 1.161 39.490 38.000 0.549 0.000 1.293 43 I HN 0.485 nan 8.210 nan 0.000 0.458 44 H N 5.997 125.032 119.070 -0.058 0.000 2.771 44 H HA 0.075 4.605 4.556 -0.042 0.000 0.364 44 H C 0.893 176.056 175.328 -0.275 0.000 1.133 44 H CA 0.734 56.426 56.048 -0.594 0.000 1.423 44 H CB 1.325 30.832 29.762 -0.425 0.000 1.425 44 H HN 0.589 nan 8.280 nan 0.000 0.606 45 K N 1.991 122.143 120.400 -0.413 0.000 2.063 45 K HA -0.119 4.178 4.320 -0.039 0.000 0.208 45 K C 0.526 177.161 176.600 0.058 0.000 1.048 45 K CA 1.584 57.781 56.287 -0.150 0.000 0.928 45 K CB 0.185 32.552 32.500 -0.222 0.000 0.713 45 K HN 0.552 nan 8.250 nan 0.000 0.442 46 N N 1.661 120.567 118.700 0.343 0.000 2.376 46 N HA 0.028 4.745 4.740 -0.039 0.000 0.249 46 N C -1.030 174.533 175.510 0.089 0.000 1.140 46 N CA 0.051 53.193 53.050 0.153 0.000 0.870 46 N CB 0.458 39.018 38.487 0.123 0.000 1.124 46 N HN 0.126 nan 8.380 nan 0.000 0.505 47 D N 1.391 121.824 120.400 0.054 0.000 2.382 47 D HA 0.076 4.693 4.640 -0.039 0.000 0.245 47 D C 0.976 177.254 176.300 -0.037 0.000 1.120 47 D CA 0.458 54.486 54.000 0.046 0.000 0.890 47 D CB 1.333 42.154 40.800 0.034 0.000 1.201 47 D HN 0.241 nan 8.370 nan 0.000 0.433 48 T N -1.406 113.224 114.554 0.128 0.000 2.937 48 T HA 0.162 4.489 4.350 -0.039 0.000 0.283 48 T C 1.154 176.147 174.700 0.489 0.000 1.012 48 T CA -0.943 61.290 62.100 0.222 0.000 0.997 48 T CB 1.074 70.031 68.868 0.148 0.000 1.136 48 T HN 0.574 nan 8.240 nan 0.000 0.551 49 W N 0.517 121.979 121.300 0.271 0.000 2.402 49 W HA -0.099 4.539 4.660 -0.037 0.000 0.286 49 W C 1.523 178.130 176.519 0.147 0.000 1.221 49 W CA 0.924 58.417 57.345 0.247 0.000 1.257 49 W CB 0.129 29.678 29.460 0.148 0.000 1.120 49 W HN 0.749 nan 8.180 nan 0.000 0.551 50 E N 0.633 120.919 120.200 0.144 0.000 2.153 50 E HA -0.207 4.119 4.350 -0.039 0.000 0.194 50 E C 1.550 178.156 176.600 0.010 0.000 0.988 50 E CA 1.447 57.851 56.400 0.007 0.000 0.811 50 E CB -0.654 29.075 29.700 0.048 0.000 0.746 50 E HN 0.472 nan 8.360 nan 0.000 0.466 51 D N 0.762 121.218 120.400 0.093 0.000 2.104 51 D HA -0.149 4.468 4.640 -0.039 0.000 0.194 51 D C 1.864 178.220 176.300 0.094 0.000 0.994 51 D CA 1.460 55.536 54.000 0.127 0.000 0.830 51 D CB -0.025 40.917 40.800 0.236 0.000 0.959 51 D HN 0.140 nan 8.370 nan 0.000 0.452 52 A N 1.135 123.974 122.820 0.033 0.000 1.898 52 A HA -0.106 4.190 4.320 -0.039 0.000 0.216 52 A C 2.437 179.751 177.584 -0.450 0.000 1.181 52 A CA 0.787 52.693 52.037 -0.220 0.000 0.620 52 A CB -0.760 17.955 19.000 -0.476 0.000 0.819 52 A HN 0.149 nan 8.150 nan 0.000 0.442 53 L N -2.277 118.604 121.223 -0.570 0.000 2.083 53 L HA -0.196 4.121 4.340 -0.039 0.000 0.209 53 L C 2.567 179.276 176.870 -0.269 0.000 1.083 53 L CA 1.741 56.265 54.840 -0.527 0.000 0.752 53 L CB -0.625 41.133 42.059 -0.501 0.000 0.899 53 L HN 0.592 nan 8.230 nan 0.000 0.433 54 Y N 0.540 120.697 120.300 -0.237 0.000 2.181 54 Y HA -0.284 4.239 4.550 -0.045 0.000 0.288 54 Y C 2.522 178.337 175.900 -0.141 0.000 1.146 54 Y CA 1.416 59.427 58.100 -0.148 0.000 1.164 54 Y CB 0.151 38.560 38.460 -0.085 0.000 0.982 54 Y HN -0.018 nan 8.280 nan 0.000 0.515 55 I N 0.261 120.865 120.570 0.057 0.000 2.099 55 I HA -0.340 3.807 4.170 -0.039 0.000 0.239 55 I C 2.406 178.435 176.117 -0.146 0.000 1.066 55 I CA 1.737 63.042 61.300 0.008 0.000 1.324 55 I CB -1.337 36.686 38.000 0.038 0.000 1.037 55 I HN 0.310 nan 8.210 nan 0.000 0.401 56 I N 0.290 120.622 120.570 -0.395 0.000 2.194 56 I HA -0.337 3.810 4.170 -0.039 0.000 0.246 56 I C 2.866 178.786 176.117 -0.329 0.000 1.093 56 I CA 1.409 62.293 61.300 -0.693 0.000 1.355 56 I CB -0.411 37.025 38.000 -0.940 0.000 1.046 56 I HN 0.201 nan 8.210 nan 0.000 0.413 57 R N 0.821 121.145 120.500 -0.295 0.000 2.088 57 R HA -0.193 4.124 4.340 -0.039 0.000 0.232 57 R C 2.429 178.614 176.300 -0.192 0.000 1.136 57 R CA 1.570 57.525 56.100 -0.243 0.000 0.926 57 R CB -0.078 30.039 30.300 -0.305 0.000 0.837 57 R HN 0.128 nan 8.270 nan 0.000 0.429 58 K N 0.297 120.550 120.400 -0.245 0.000 2.044 58 K HA -0.194 4.103 4.320 -0.039 0.000 0.210 58 K C 2.243 178.822 176.600 -0.036 0.000 1.049 58 K CA 1.667 57.852 56.287 -0.169 0.000 0.927 58 K CB -0.857 31.524 32.500 -0.198 0.000 0.713 58 K HN 0.367 nan 8.250 nan 0.000 0.443 59 C N 1.100 120.420 119.300 0.034 0.000 2.401 59 C HA -0.123 4.314 4.460 -0.039 0.000 0.276 59 C C 2.842 177.908 174.990 0.126 0.000 1.233 59 C CA 0.708 59.806 59.018 0.135 0.000 1.753 59 C CB -1.077 26.845 27.740 0.304 0.000 2.029 59 C HN 0.385 nan 8.230 nan 0.000 0.478 60 L N 0.403 121.678 121.223 0.087 0.000 2.240 60 L HA -0.023 4.294 4.340 -0.039 0.000 0.211 60 L C 1.964 178.806 176.870 -0.047 0.000 1.106 60 L CA 1.165 56.007 54.840 0.003 0.000 0.793 60 L CB -0.479 41.565 42.059 -0.025 0.000 0.927 60 L HN 0.488 nan 8.230 nan 0.000 0.446 61 N N -0.857 117.823 118.700 -0.034 0.000 2.210 61 N HA 0.199 4.915 4.740 -0.039 0.000 0.203 61 N C 0.448 175.958 175.510 -0.000 0.000 1.175 61 N CA -0.051 52.974 53.050 -0.041 0.000 0.894 61 N CB 0.962 39.402 38.487 -0.078 0.000 1.041 61 N HN 0.156 nan 8.380 nan 0.000 0.506 62 L N 2.092 123.326 121.223 0.020 0.000 2.499 62 L HA 0.080 4.397 4.340 -0.039 0.000 0.273 62 L C 0.492 177.442 176.870 0.133 0.000 1.195 62 L CA 0.255 55.126 54.840 0.052 0.000 0.882 62 L CB 0.405 42.486 42.059 0.037 0.000 1.133 62 L HN -0.200 nan 8.230 nan 0.000 0.483 63 R N 4.802 125.395 120.500 0.156 0.000 2.870 63 R HA 0.208 4.525 4.340 -0.039 0.000 0.254 63 R C 0.401 176.897 176.300 0.326 0.000 1.392 63 R CA -0.071 56.170 56.100 0.235 0.000 1.322 63 R CB 0.117 30.532 30.300 0.193 0.000 1.205 63 R HN 0.604 nan 8.270 nan 0.000 0.597 64 L N 0.839 122.219 121.223 0.262 0.000 2.653 64 L HA 0.256 4.572 4.340 -0.039 0.000 0.231 64 L C 0.048 176.746 176.870 -0.285 0.000 1.153 64 L CA -0.064 54.802 54.840 0.044 0.000 0.933 64 L CB 0.098 41.972 42.059 -0.308 0.000 1.175 64 L HN 0.404 nan 8.230 nan 0.000 0.473 65 W N 0.010 121.293 121.300 -0.027 0.000 2.936 65 W HA 0.344 4.990 4.660 -0.023 0.000 0.338 65 W C -0.260 176.151 176.519 -0.181 0.000 1.121 65 W CA -0.886 56.386 57.345 -0.121 0.000 1.209 65 W CB 1.602 31.039 29.460 -0.038 0.000 1.420 65 W HN -0.110 nan 8.180 nan 0.000 0.516 66 N N 2.182 120.884 118.700 0.004 0.000 2.379 66 N HA 0.196 4.912 4.740 -0.039 0.000 0.260 66 N C -0.413 175.100 175.510 0.005 0.000 1.254 66 N CA 0.115 53.127 53.050 -0.064 0.000 0.958 66 N CB 0.659 39.069 38.487 -0.128 0.000 1.208 66 N HN 0.338 nan 8.380 nan 0.000 0.532 67 N N 0.773 119.462 118.700 -0.018 0.000 2.777 67 N HA 0.023 4.740 4.740 -0.039 0.000 0.260 67 N C -1.179 174.320 175.510 -0.017 0.000 1.113 67 N CA -0.151 52.889 53.050 -0.017 0.000 0.996 67 N CB 0.921 39.398 38.487 -0.018 0.000 1.584 67 N HN 0.433 nan 8.380 nan 0.000 0.573 68 D N 1.533 121.923 120.400 -0.017 0.000 3.393 68 D HA -0.277 4.340 4.640 -0.039 0.000 0.178 68 D C 1.036 177.328 176.300 -0.012 0.000 1.201 68 D CA 1.104 55.096 54.000 -0.013 0.000 1.086 68 D CB -0.521 40.272 40.800 -0.011 0.000 0.568 68 D HN 0.685 nan 8.370 nan 0.000 0.637 69 N N 1.304 120.000 118.700 -0.007 0.000 2.060 69 N HA -0.136 4.580 4.740 -0.039 0.000 0.195 69 N C 0.392 175.900 175.510 -0.003 0.000 1.028 69 N CA 1.427 54.475 53.050 -0.003 0.000 0.861 69 N CB -0.248 38.241 38.487 0.003 0.000 1.029 69 N HN 0.394 nan 8.380 nan 0.000 0.428 70 K N 1.092 121.491 120.400 -0.002 0.000 2.270 70 K HA 0.162 4.458 4.320 -0.039 0.000 0.276 70 K C 0.338 176.929 176.600 -0.014 0.000 1.023 70 K CA -0.007 56.285 56.287 0.009 0.000 0.955 70 K CB 0.787 33.298 32.500 0.019 0.000 0.975 70 K HN 0.187 nan 8.250 nan 0.000 0.471 71 T N -1.862 112.692 114.554 0.000 0.000 2.918 71 T HA 0.299 4.626 4.350 -0.039 0.000 0.286 71 T C -0.426 174.293 174.700 0.032 0.000 1.026 71 T CA -0.898 61.139 62.100 -0.106 0.000 1.031 71 T CB 0.289 69.077 68.868 -0.133 0.000 1.046 71 T HN 0.797 nan 8.240 nan 0.000 0.479 72 W N 0.583 121.903 121.300 0.034 0.000 6.486 72 W HA -0.151 4.479 4.660 -0.050 0.000 0.411 72 W C 0.380 176.923 176.519 0.041 0.000 1.595 72 W CA 0.818 58.181 57.345 0.030 0.000 1.075 72 W CB -1.717 27.748 29.460 0.008 0.000 2.798 72 W HN 0.993 nan 8.180 nan 0.000 1.534 73 D N -0.397 120.101 120.400 0.162 0.000 2.482 73 D HA 0.045 4.662 4.640 -0.039 0.000 0.251 73 D C 0.785 177.142 176.300 0.094 0.000 1.073 73 D CA 0.787 54.854 54.000 0.112 0.000 0.892 73 D CB 0.430 41.265 40.800 0.059 0.000 1.202 73 D HN -0.207 nan 8.370 nan 0.000 0.496 74 K N 1.204 121.678 120.400 0.123 0.000 2.270 74 K HA 0.367 4.664 4.320 -0.039 0.000 0.255 74 K C -0.519 176.201 176.600 0.199 0.000 0.936 74 K CA -0.707 55.631 56.287 0.084 0.000 0.809 74 K CB 1.705 34.200 32.500 -0.009 0.000 1.131 74 K HN 0.210 nan 8.250 nan 0.000 0.427 75 N N -0.743 118.016 118.700 0.097 0.000 2.485 75 N HA 0.095 4.812 4.740 -0.039 0.000 0.280 75 N C 0.858 176.363 175.510 -0.009 0.000 1.205 75 N CA -0.777 52.375 53.050 0.170 0.000 0.959 75 N CB 0.461 38.992 38.487 0.074 0.000 1.206 75 N HN 0.117 nan 8.380 nan 0.000 0.545 76 V N 0.090 120.072 119.914 0.114 0.000 2.527 76 V HA -0.279 3.818 4.120 -0.039 0.000 0.255 76 V C 1.755 177.676 176.094 -0.287 0.000 1.081 76 V CA 2.022 64.263 62.300 -0.099 0.000 1.092 76 V CB -0.675 31.264 31.823 0.194 0.000 0.673 76 V HN 0.708 nan 8.190 nan 0.000 0.470 77 K N -0.964 119.225 120.400 -0.352 0.000 2.067 77 K HA -0.070 4.227 4.320 -0.039 0.000 0.203 77 K C 1.862 178.316 176.600 -0.243 0.000 1.048 77 K CA 1.223 57.244 56.287 -0.443 0.000 0.954 77 K CB -0.347 31.832 32.500 -0.534 0.000 0.737 77 K HN 0.404 nan 8.250 nan 0.000 0.444 78 D N 1.309 121.565 120.400 -0.240 0.000 2.203 78 D HA -0.169 4.448 4.640 -0.039 0.000 0.199 78 D C 1.470 177.580 176.300 -0.317 0.000 0.997 78 D CA 1.196 55.064 54.000 -0.220 0.000 0.863 78 D CB 0.034 40.722 40.800 -0.187 0.000 0.928 78 D HN 0.210 nan 8.370 nan 0.000 0.458 79 L N -0.167 120.735 121.223 -0.535 0.000 2.728 79 L HA 0.165 4.482 4.340 -0.039 0.000 0.238 79 L C 0.072 176.605 176.870 -0.561 0.000 1.143 79 L CA -0.180 54.178 54.840 -0.803 0.000 0.937 79 L CB -0.067 40.934 42.059 -1.762 0.000 1.225 79 L HN -0.094 nan 8.230 nan 0.000 0.507 80 N N -0.250 118.314 118.700 -0.227 0.000 2.735 80 N HA -0.217 4.500 4.740 -0.039 0.000 0.248 80 N C -0.411 175.212 175.510 0.188 0.000 1.083 80 N CA 0.884 53.958 53.050 0.040 0.000 0.703 80 N CB -1.128 37.372 38.487 0.021 0.000 1.005 80 N HN 0.264 nan 8.380 nan 0.000 0.550 81 Y N 1.033 121.309 120.300 -0.039 0.000 2.344 81 Y HA 0.418 4.944 4.550 -0.040 0.000 0.330 81 Y C 1.365 177.319 175.900 0.090 0.000 1.330 81 Y CA -0.716 57.347 58.100 -0.061 0.000 1.479 81 Y CB 0.626 38.928 38.460 -0.264 0.000 1.428 81 Y HN 0.008 nan 8.280 nan 0.000 0.544 82 E N 0.028 120.352 120.200 0.206 0.000 2.299 82 E HA 0.626 4.953 4.350 -0.039 0.000 0.260 82 E C -1.608 175.064 176.600 0.119 0.000 0.944 82 E CA -0.863 55.621 56.400 0.141 0.000 0.815 82 E CB 1.975 31.694 29.700 0.031 0.000 1.252 82 E HN 0.221 nan 8.360 nan 0.000 0.418 83 L N 1.451 122.701 121.223 0.045 0.000 2.362 83 L HA 0.435 4.752 4.340 -0.039 0.000 0.271 83 L C -1.324 175.467 176.870 -0.133 0.000 1.002 83 L CA -0.712 54.096 54.840 -0.054 0.000 0.818 83 L CB 1.429 43.402 42.059 -0.145 0.000 1.298 83 L HN 0.320 nan 8.230 nan 0.000 0.420 84 L N 4.565 125.698 121.223 -0.150 0.000 2.316 84 L HA 0.611 4.928 4.340 -0.039 0.000 0.280 84 L C -1.068 175.670 176.870 -0.220 0.000 1.006 84 L CA -0.205 54.535 54.840 -0.166 0.000 0.836 84 L CB 0.838 42.818 42.059 -0.132 0.000 1.221 84 L HN 0.295 nan 8.230 nan 0.000 0.418 85 I N 6.579 127.027 120.570 -0.203 0.000 2.321 85 I HA 0.412 4.558 4.170 -0.039 0.000 0.291 85 I C -0.353 175.787 176.117 0.040 0.000 0.998 85 I CA -0.585 60.623 61.300 -0.152 0.000 1.227 85 I CB 1.380 39.224 38.000 -0.259 0.000 1.368 85 I HN 0.261 nan 8.210 nan 0.000 0.466 86 V N 4.950 124.882 119.914 0.030 0.000 2.409 86 V HA 0.257 4.354 4.120 -0.039 0.000 0.290 86 V C 0.460 176.679 176.094 0.209 0.000 1.017 86 V CA -0.692 61.666 62.300 0.096 0.000 0.841 86 V CB 1.755 33.535 31.823 -0.072 0.000 1.003 86 V HN 0.853 nan 8.190 nan 0.000 0.426 87 S N 3.400 119.258 115.700 0.263 0.000 2.558 87 S HA 0.246 4.693 4.470 -0.039 0.000 0.288 87 S C -0.094 174.568 174.600 0.104 0.000 1.318 87 S CA 0.212 58.554 58.200 0.236 0.000 1.056 87 S CB 0.541 63.801 63.200 0.101 0.000 0.853 87 S HN 0.808 nan 8.310 nan 0.000 0.505 88 Q N 3.874 123.752 119.800 0.130 0.000 3.550 88 Q HA 0.266 4.583 4.340 -0.039 0.000 0.206 88 Q C 0.093 176.057 176.000 -0.061 0.000 0.891 88 Q CA -0.482 55.303 55.803 -0.031 0.000 0.737 88 Q CB -0.248 28.525 28.738 0.059 0.000 1.417 88 Q HN 0.720 nan 8.270 nan 0.000 0.460 89 F N 0.153 120.100 119.950 -0.005 0.000 2.250 89 F HA -0.072 4.443 4.527 -0.020 0.000 0.301 89 F C 1.679 177.495 175.800 0.026 0.000 1.077 89 F CA 1.538 59.572 58.000 0.058 0.000 1.348 89 F CB -1.066 37.903 39.000 -0.052 0.000 1.040 89 F HN 0.408 nan 8.300 nan 0.000 0.509 90 T N -1.058 113.089 114.554 -0.680 0.000 2.996 90 T HA -0.138 4.189 4.350 -0.039 0.000 0.271 90 T C 1.761 176.444 174.700 -0.028 0.000 1.126 90 T CA 1.342 63.239 62.100 -0.338 0.000 1.103 90 T CB -1.005 67.561 68.868 -0.503 0.000 0.870 90 T HN 0.552 nan 8.240 nan 0.000 0.528 91 L N -1.047 120.118 121.223 -0.097 0.000 2.201 91 L HA 0.132 4.449 4.340 -0.039 0.000 0.212 91 L C 1.490 178.189 176.870 -0.285 0.000 1.105 91 L CA 0.983 55.703 54.840 -0.200 0.000 0.775 91 L CB -0.346 41.533 42.059 -0.299 0.000 0.913 91 L HN 0.287 nan 8.230 nan 0.000 0.440 92 F N -0.299 119.780 119.950 0.215 0.000 2.660 92 F HA 0.215 4.735 4.527 -0.012 0.000 0.302 92 F C 1.699 177.659 175.800 0.267 0.000 1.103 92 F CA -0.623 57.508 58.000 0.218 0.000 1.340 92 F CB -0.598 38.514 39.000 0.187 0.000 1.048 92 F HN -0.126 nan 8.300 nan 0.000 0.551 93 G N 2.065 111.135 108.800 0.451 0.000 2.305 93 G HA2 -0.145 3.792 3.960 -0.039 0.000 0.281 93 G HA3 -0.145 3.792 3.960 -0.039 0.000 0.281 93 G C 0.149 175.106 174.900 0.095 0.000 1.085 93 G CA -0.326 44.970 45.100 0.327 0.000 1.211 93 G HN 0.340 nan 8.290 nan 0.000 0.421 94 N N 1.548 120.252 118.700 0.007 0.000 2.470 94 N HA 0.075 4.791 4.740 -0.039 0.000 0.268 94 N C 0.978 176.462 175.510 -0.044 0.000 1.136 94 N CA 0.521 53.575 53.050 0.005 0.000 0.961 94 N CB 0.839 39.335 38.487 0.014 0.000 1.067 94 N HN 0.380 nan 8.380 nan 0.000 0.468 95 T N -0.400 114.142 114.554 -0.019 0.000 3.091 95 T HA 0.185 4.511 4.350 -0.039 0.000 0.277 95 T C 1.666 176.354 174.700 -0.020 0.000 0.996 95 T CA 0.231 62.313 62.100 -0.030 0.000 0.897 95 T CB 0.254 69.105 68.868 -0.029 0.000 1.109 95 T HN 0.504 nan 8.240 nan 0.000 0.534 96 K N 1.777 122.172 120.400 -0.008 0.000 2.032 96 K HA 0.251 4.547 4.320 -0.039 0.000 0.209 96 K C 1.472 178.067 176.600 -0.007 0.000 1.048 96 K CA 1.775 58.060 56.287 -0.003 0.000 0.927 96 K CB -1.392 31.114 32.500 0.010 0.000 0.712 96 K HN 0.919 nan 8.250 nan 0.000 0.441 97 K N 0.568 120.962 120.400 -0.010 0.000 2.281 97 K HA 0.573 4.870 4.320 -0.039 0.000 0.272 97 K C 0.829 177.416 176.600 -0.023 0.000 1.048 97 K CA 0.029 56.308 56.287 -0.012 0.000 0.898 97 K CB -0.341 32.155 32.500 -0.007 0.000 1.128 97 K HN 1.732 nan 8.250 nan 0.000 0.460 98 G N 1.369 110.157 108.800 -0.020 0.000 2.725 98 G HA2 -0.237 3.700 3.960 -0.039 0.000 0.220 98 G HA3 -0.237 3.700 3.960 -0.039 0.000 0.220 98 G C 0.455 175.338 174.900 -0.028 0.000 1.357 98 G CA 0.202 45.288 45.100 -0.023 0.000 0.866 98 G HN 0.810 nan 8.290 nan 0.000 0.548 99 N N -0.452 118.233 118.700 -0.026 0.000 2.197 99 N HA 0.113 4.829 4.740 -0.039 0.000 0.201 99 N C 0.573 176.066 175.510 -0.028 0.000 1.148 99 N CA -0.141 52.894 53.050 -0.024 0.000 0.883 99 N CB 0.490 38.968 38.487 -0.016 0.000 1.012 99 N HN 0.415 nan 8.380 nan 0.000 0.507 100 K N 2.428 122.804 120.400 -0.039 0.000 2.258 100 K HA 0.264 4.561 4.320 -0.039 0.000 0.284 100 K C -2.598 173.933 176.600 -0.115 0.000 1.051 100 K CA -1.747 54.508 56.287 -0.054 0.000 0.923 100 K CB 0.876 33.347 32.500 -0.048 0.000 1.046 100 K HN -0.117 nan 8.250 nan 0.000 0.474 101 P HA 0.127 nan 4.420 nan 0.000 0.278 101 P C -1.346 175.512 177.300 -0.736 0.000 1.238 101 P CA -0.331 62.578 63.100 -0.318 0.000 0.794 101 P CB 0.776 32.388 31.700 -0.147 0.000 0.955 102 D N -0.117 119.790 120.400 -0.822 0.000 2.671 102 D HA 0.407 5.024 4.640 -0.039 0.000 0.232 102 D C -1.073 174.709 176.300 -0.864 0.000 1.114 102 D CA -0.684 52.718 54.000 -0.995 0.000 0.858 102 D CB 0.831 41.332 40.800 -0.498 0.000 1.544 102 D HN 0.147 nan 8.370 nan 0.000 0.471 103 F N 0.469 120.343 119.950 -0.126 0.000 2.735 103 F HA 0.271 4.772 4.527 -0.044 0.000 0.304 103 F C 1.634 177.399 175.800 -0.059 0.000 1.119 103 F CA -0.609 57.393 58.000 0.002 0.000 1.280 103 F CB -0.156 38.900 39.000 0.094 0.000 0.994 103 F HN 0.408 nan 8.300 nan 0.000 0.520 104 H N 0.494 119.601 119.070 0.060 0.000 2.426 104 H HA -0.112 4.422 4.556 -0.037 0.000 0.298 104 H C 2.128 177.417 175.328 -0.064 0.000 1.107 104 H CA 1.592 57.640 56.048 -0.001 0.000 1.298 104 H CB -0.071 29.679 29.762 -0.021 0.000 1.377 104 H HN 0.365 nan 8.280 nan 0.000 0.519 105 L N 0.205 121.439 121.223 0.019 0.000 2.395 105 L HA 0.063 4.380 4.340 -0.039 0.000 0.218 105 L C 1.373 177.882 176.870 -0.603 0.000 1.130 105 L CA 0.026 54.697 54.840 -0.282 0.000 0.826 105 L CB -0.135 41.803 42.059 -0.201 0.000 0.941 105 L HN 0.089 nan 8.230 nan 0.000 0.451 106 A N 0.537 123.209 122.820 -0.247 0.000 2.407 106 A HA 0.153 4.449 4.320 -0.039 0.000 0.248 106 A C 0.373 177.852 177.584 -0.175 0.000 1.082 106 A CA -0.153 51.759 52.037 -0.208 0.000 0.785 106 A CB 0.256 19.393 19.000 0.230 0.000 1.020 106 A HN 0.116 nan 8.150 nan 0.000 0.489 107 K N 0.592 120.917 120.400 -0.125 0.000 2.180 107 K HA 0.064 4.361 4.320 -0.039 0.000 0.251 107 K C 0.279 176.882 176.600 0.005 0.000 1.014 107 K CA -0.308 55.945 56.287 -0.056 0.000 0.913 107 K CB 0.383 32.878 32.500 -0.008 0.000 1.008 107 K HN 0.796 nan 8.250 nan 0.000 0.490 108 E N 2.690 122.894 120.200 0.006 0.000 2.360 108 E HA 0.040 4.366 4.350 -0.039 0.000 0.269 108 E C -2.008 174.635 176.600 0.071 0.000 1.022 108 E CA -1.787 54.621 56.400 0.014 0.000 0.887 108 E CB 1.158 30.863 29.700 0.007 0.000 0.990 108 E HN 0.350 nan 8.360 nan 0.000 0.426 109 P HA -0.157 nan 4.420 nan 0.000 0.216 109 P C 0.816 178.243 177.300 0.210 0.000 1.153 109 P CA 1.222 64.434 63.100 0.186 0.000 0.858 109 P CB 0.240 31.991 31.700 0.085 0.000 0.789 110 N N -0.633 118.132 118.700 0.109 0.000 2.289 110 N HA -0.149 4.568 4.740 -0.039 0.000 0.184 110 N C 1.526 177.064 175.510 0.046 0.000 1.016 110 N CA 1.209 54.303 53.050 0.073 0.000 0.872 110 N CB -0.131 38.383 38.487 0.046 0.000 0.973 110 N HN 0.363 nan 8.380 nan 0.000 0.433 111 E N 0.534 120.766 120.200 0.054 0.000 2.162 111 E HA 0.190 4.517 4.350 -0.039 0.000 0.193 111 E C 2.045 178.695 176.600 0.083 0.000 0.953 111 E CA 0.359 56.789 56.400 0.049 0.000 0.849 111 E CB -0.061 29.657 29.700 0.030 0.000 0.810 111 E HN 0.205 nan 8.360 nan 0.000 0.470 112 A N 1.511 124.405 122.820 0.123 0.000 1.915 112 A HA -0.268 4.029 4.320 -0.039 0.000 0.220 112 A C 2.190 179.747 177.584 -0.045 0.000 1.198 112 A CA 1.776 53.938 52.037 0.208 0.000 0.647 112 A CB -0.869 18.379 19.000 0.414 0.000 0.825 112 A HN 0.297 nan 8.150 nan 0.000 0.456 113 L N -0.806 120.163 121.223 -0.423 0.000 2.042 113 L HA -0.156 4.161 4.340 -0.039 0.000 0.210 113 L C 2.254 178.991 176.870 -0.222 0.000 1.076 113 L CA 2.258 56.624 54.840 -0.790 0.000 0.749 113 L CB -0.433 41.296 42.059 -0.551 0.000 0.893 113 L HN 0.425 nan 8.230 nan 0.000 0.432 114 I N -1.610 118.931 120.570 -0.048 0.000 2.179 114 I HA -0.295 3.852 4.170 -0.039 0.000 0.242 114 I C 2.198 178.390 176.117 0.126 0.000 1.088 114 I CA 1.359 62.680 61.300 0.036 0.000 1.357 114 I CB -0.318 37.709 38.000 0.044 0.000 1.051 114 I HN 0.318 nan 8.210 nan 0.000 0.409 115 F N -0.036 119.932 119.950 0.031 0.000 2.134 115 F HA -0.290 4.211 4.527 -0.043 0.000 0.299 115 F C 2.354 178.268 175.800 0.190 0.000 1.097 115 F CA 1.876 59.949 58.000 0.121 0.000 1.264 115 F CB -0.824 38.275 39.000 0.166 0.000 1.001 115 F HN 0.258 nan 8.300 nan 0.000 0.479 116 Y N 0.793 121.138 120.300 0.074 0.000 2.224 116 Y HA -0.236 4.287 4.550 -0.045 0.000 0.289 116 Y C 2.136 178.043 175.900 0.013 0.000 1.146 116 Y CA 2.004 60.124 58.100 0.034 0.000 1.182 116 Y CB -0.575 37.867 38.460 -0.030 0.000 0.983 116 Y HN -0.001 nan 8.280 nan 0.000 0.524 117 N N 0.482 119.210 118.700 0.046 0.000 2.109 117 N HA -0.131 4.585 4.740 -0.039 0.000 0.188 117 N C 1.717 177.201 175.510 -0.044 0.000 1.034 117 N CA 1.386 54.424 53.050 -0.019 0.000 0.846 117 N CB -0.465 38.042 38.487 0.034 0.000 1.010 117 N HN 0.274 nan 8.380 nan 0.000 0.425 118 K N 0.664 121.035 120.400 -0.048 0.000 2.071 118 K HA -0.187 4.110 4.320 -0.039 0.000 0.217 118 K C 1.996 178.643 176.600 0.078 0.000 1.054 118 K CA 1.384 57.621 56.287 -0.083 0.000 0.937 118 K CB -0.380 31.974 32.500 -0.242 0.000 0.719 118 K HN 0.172 nan 8.250 nan 0.000 0.454 119 I N 0.691 121.280 120.570 0.032 0.000 2.226 119 I HA -0.296 3.851 4.170 -0.039 0.000 0.245 119 I C 2.094 178.238 176.117 0.045 0.000 1.100 119 I CA 0.765 62.068 61.300 0.004 0.000 1.374 119 I CB -0.172 37.746 38.000 -0.137 0.000 1.057 119 I HN 0.179 nan 8.210 nan 0.000 0.413 120 I N 0.432 120.985 120.570 -0.028 0.000 2.179 120 I HA -0.297 3.850 4.170 -0.039 0.000 0.242 120 I C 2.225 178.398 176.117 0.093 0.000 1.088 120 I CA 1.601 62.914 61.300 0.022 0.000 1.357 120 I CB -1.467 36.433 38.000 -0.165 0.000 1.051 120 I HN 0.268 nan 8.210 nan 0.000 0.409 121 D N 0.582 121.013 120.400 0.052 0.000 2.116 121 D HA -0.240 4.377 4.640 -0.039 0.000 0.193 121 D C 2.102 178.460 176.300 0.097 0.000 0.998 121 D CA 1.425 55.462 54.000 0.061 0.000 0.836 121 D CB -0.064 40.759 40.800 0.038 0.000 0.951 121 D HN 0.263 nan 8.370 nan 0.000 0.449 122 E N -0.065 120.207 120.200 0.121 0.000 2.077 122 E HA -0.141 4.186 4.350 -0.039 0.000 0.193 122 E C 1.933 178.554 176.600 0.036 0.000 0.989 122 E CA 0.588 57.042 56.400 0.091 0.000 0.800 122 E CB -0.481 29.284 29.700 0.109 0.000 0.746 122 E HN 0.183 nan 8.360 nan 0.000 0.452 123 F N 0.902 120.849 119.950 -0.004 0.000 2.202 123 F HA -0.150 4.352 4.527 -0.042 0.000 0.301 123 F C 2.049 177.873 175.800 0.039 0.000 1.082 123 F CA 1.376 59.379 58.000 0.004 0.000 1.313 123 F CB -0.066 38.919 39.000 -0.026 0.000 1.024 123 F HN 0.040 nan 8.300 nan 0.000 0.495 124 K N -0.390 120.137 120.400 0.211 0.000 2.076 124 K HA -0.126 4.171 4.320 -0.039 0.000 0.204 124 K C 2.059 178.714 176.600 0.091 0.000 1.051 124 K CA 0.924 57.274 56.287 0.105 0.000 0.949 124 K CB -0.170 32.358 32.500 0.047 0.000 0.726 124 K HN 0.061 nan 8.250 nan 0.000 0.443 125 K N 1.400 121.852 120.400 0.087 0.000 2.147 125 K HA -0.153 4.144 4.320 -0.039 0.000 0.205 125 K C 1.599 178.246 176.600 0.079 0.000 1.049 125 K CA 1.384 57.712 56.287 0.068 0.000 0.936 125 K CB 0.207 32.746 32.500 0.065 0.000 0.722 125 K HN 0.120 nan 8.250 nan 0.000 0.446 126 Q N -1.365 118.494 119.800 0.098 0.000 2.280 126 Q HA -0.012 4.305 4.340 -0.039 0.000 0.201 126 Q C -0.091 176.020 176.000 0.185 0.000 0.890 126 Q CA 0.008 55.864 55.803 0.088 0.000 0.947 126 Q CB 0.564 29.308 28.738 0.009 0.000 1.081 126 Q HN 0.299 nan 8.270 nan 0.000 0.502 127 Y N -0.563 119.763 120.300 0.043 0.000 2.283 127 Y HA 0.302 4.827 4.550 -0.041 0.000 0.080 127 Y C -1.371 174.546 175.900 0.029 0.000 0.983 127 Y CA -0.478 57.647 58.100 0.041 0.000 1.767 127 Y CB 0.494 38.997 38.460 0.072 0.000 1.083 127 Y HN -0.051 nan 8.280 nan 0.000 0.189 128 N N 1.218 119.752 118.700 -0.277 0.000 2.324 128 N HA 0.134 4.851 4.740 -0.039 0.000 0.285 128 N C -0.324 175.025 175.510 -0.267 0.000 1.076 128 N CA 0.077 52.922 53.050 -0.342 0.000 0.864 128 N CB 1.869 40.009 38.487 -0.579 0.000 1.632 128 N HN 0.512 nan 8.380 nan 0.000 0.478 129 D N 1.475 121.792 120.400 -0.139 0.000 2.133 129 D HA -0.150 4.467 4.640 -0.039 0.000 0.195 129 D C 0.297 176.530 176.300 -0.111 0.000 0.997 129 D CA 1.483 55.429 54.000 -0.090 0.000 0.840 129 D CB 0.279 41.044 40.800 -0.057 0.000 0.947 129 D HN 0.560 nan 8.370 nan 0.000 0.452 130 D N -0.808 119.507 120.400 -0.143 0.000 2.340 130 D HA 0.010 4.627 4.640 -0.039 0.000 0.220 130 D C 1.360 177.574 176.300 -0.143 0.000 1.039 130 D CA 0.226 54.154 54.000 -0.119 0.000 0.866 130 D CB 0.258 40.999 40.800 -0.098 0.000 0.913 130 D HN 0.255 nan 8.370 nan 0.000 0.523 131 K N 0.136 120.400 120.400 -0.228 0.000 2.358 131 K HA 0.157 4.453 4.320 -0.039 0.000 0.197 131 K C 0.267 176.798 176.600 -0.116 0.000 1.025 131 K CA -0.083 56.076 56.287 -0.213 0.000 1.104 131 K CB 1.690 33.906 32.500 -0.473 0.000 0.855 131 K HN 0.059 nan 8.250 nan 0.000 0.531 132 I N 2.369 122.870 120.570 -0.116 0.000 2.359 132 I HA 0.224 4.371 4.170 -0.039 0.000 0.284 132 I C -0.110 175.947 176.117 -0.099 0.000 1.018 132 I CA -0.841 60.390 61.300 -0.114 0.000 1.173 132 I CB 1.047 38.986 38.000 -0.102 0.000 1.326 132 I HN -0.293 nan 8.210 nan 0.000 0.462 133 K N 6.392 126.732 120.400 -0.100 0.000 2.098 133 K HA 0.719 5.016 4.320 -0.039 0.000 0.258 133 K C -0.177 176.382 176.600 -0.068 0.000 0.973 133 K CA -0.483 55.763 56.287 -0.068 0.000 0.898 133 K CB 1.923 34.390 32.500 -0.055 0.000 1.057 133 K HN 0.633 nan 8.250 nan 0.000 0.447 134 I N -2.626 117.937 120.570 -0.011 0.000 3.294 134 I HA 0.771 4.918 4.170 -0.039 0.000 0.311 134 I C 0.498 176.665 176.117 0.082 0.000 1.111 134 I CA -1.135 60.199 61.300 0.057 0.000 0.976 134 I CB 1.824 39.903 38.000 0.131 0.000 1.260 134 I HN 0.481 nan 8.210 nan 0.000 0.474 135 G N 0.764 109.655 108.800 0.151 0.000 2.714 135 G HA2 0.380 4.317 3.960 -0.039 0.000 0.197 135 G HA3 0.380 4.317 3.960 -0.039 0.000 0.197 135 G C -0.887 174.074 174.900 0.103 0.000 1.449 135 G CA -0.548 44.606 45.100 0.090 0.000 1.065 135 G HN 0.744 nan 8.290 nan 0.000 0.575 136 K N -0.044 120.395 120.400 0.065 0.000 2.626 136 K HA 0.260 4.557 4.320 -0.039 0.000 0.223 136 K C -1.027 175.606 176.600 0.054 0.000 0.992 136 K CA -0.747 55.589 56.287 0.082 0.000 1.024 136 K CB 0.650 33.187 32.500 0.063 0.000 1.225 136 K HN 0.261 nan 8.250 nan 0.000 0.498 137 F N 2.987 122.872 119.950 -0.108 0.000 2.568 137 F HA -0.067 4.436 4.527 -0.039 0.000 0.394 137 F C 1.355 177.105 175.800 -0.084 0.000 1.032 137 F CA 2.659 60.530 58.000 -0.215 0.000 1.242 137 F CB 0.407 39.210 39.000 -0.329 0.000 0.966 137 F HN 0.928 nan 8.300 nan 0.000 0.560 138 G N 4.038 112.374 108.800 -0.774 0.000 2.550 138 G HA2 -0.344 3.593 3.960 -0.039 0.000 0.233 138 G HA3 -0.344 3.593 3.960 -0.039 0.000 0.233 138 G C 0.500 175.298 174.900 -0.170 0.000 1.170 138 G CA 0.225 45.029 45.100 -0.492 0.000 0.693 138 G HN 0.768 nan 8.290 nan 0.000 0.512 139 N N 0.298 118.948 118.700 -0.082 0.000 2.453 139 N HA 0.272 4.989 4.740 -0.039 0.000 0.253 139 N C -0.020 175.497 175.510 0.012 0.000 1.252 139 N CA -0.039 53.014 53.050 0.005 0.000 0.917 139 N CB 0.639 39.150 38.487 0.039 0.000 1.117 139 N HN 0.389 nan 8.380 nan 0.000 0.442 140 Y N 1.409 121.689 120.300 -0.033 0.000 2.610 140 Y HA 0.068 4.600 4.550 -0.030 0.000 0.332 140 Y C -0.158 175.731 175.900 -0.019 0.000 1.201 140 Y CA 0.526 58.609 58.100 -0.029 0.000 1.465 140 Y CB 0.393 38.842 38.460 -0.019 0.000 1.283 140 Y HN 0.376 nan 8.280 nan 0.000 0.563 141 M N 5.105 124.246 119.600 -0.764 0.000 2.550 141 M HA 0.259 4.715 4.480 -0.039 0.000 0.292 141 M C -1.438 174.503 176.300 -0.597 0.000 1.221 141 M CA -0.797 54.233 55.300 -0.451 0.000 0.873 141 M CB 2.388 34.852 32.600 -0.227 0.000 1.727 141 M HN 0.705 nan 8.290 nan 0.000 0.459 142 N N 1.639 120.208 118.700 -0.220 0.000 2.342 142 N HA 0.767 5.483 4.740 -0.039 0.000 0.293 142 N C -1.945 173.534 175.510 -0.051 0.000 1.026 142 N CA -0.423 52.568 53.050 -0.099 0.000 0.857 142 N CB 1.305 39.815 38.487 0.039 0.000 1.256 142 N HN 0.571 nan 8.380 nan 0.000 0.484 143 I N 1.814 122.367 120.570 -0.029 0.000 2.500 143 I HA 0.270 4.417 4.170 -0.039 0.000 0.286 143 I C -1.148 174.980 176.117 0.018 0.000 1.063 143 I CA -0.878 60.423 61.300 0.000 0.000 1.062 143 I CB 1.880 39.891 38.000 0.020 0.000 1.223 143 I HN 0.370 nan 8.210 nan 0.000 0.435 144 D N 6.215 126.623 120.400 0.012 0.000 2.277 144 D HA 0.423 5.040 4.640 -0.039 0.000 0.249 144 D C -0.505 175.805 176.300 0.016 0.000 1.134 144 D CA -0.015 53.994 54.000 0.015 0.000 0.863 144 D CB 2.240 43.045 40.800 0.010 0.000 1.143 144 D HN 0.048 nan 8.370 nan 0.000 0.458 145 V N 2.524 122.454 119.914 0.026 0.000 2.483 145 V HA 0.257 4.354 4.120 -0.039 0.000 0.297 145 V C 0.098 176.206 176.094 0.022 0.000 1.027 145 V CA -0.705 61.612 62.300 0.029 0.000 0.855 145 V CB 2.119 33.979 31.823 0.062 0.000 0.995 145 V HN 0.472 nan 8.190 nan 0.000 0.424 146 T N 4.765 119.326 114.554 0.013 0.000 2.794 146 T HA 0.241 4.568 4.350 -0.039 0.000 0.304 146 T C 0.242 174.951 174.700 0.016 0.000 0.973 146 T CA -0.233 61.874 62.100 0.011 0.000 0.972 146 T CB -0.397 68.473 68.868 0.003 0.000 0.952 146 T HN 0.526 nan 8.240 nan 0.000 0.509 147 N N 3.614 122.325 118.700 0.019 0.000 2.442 147 N HA 0.063 4.779 4.740 -0.039 0.000 0.265 147 N C -0.581 174.936 175.510 0.010 0.000 1.138 147 N CA -0.169 52.892 53.050 0.019 0.000 0.956 147 N CB 1.101 39.602 38.487 0.023 0.000 1.067 147 N HN 0.565 nan 8.380 nan 0.000 0.474 148 D N 2.039 122.442 120.400 0.005 0.000 2.443 148 D HA 0.431 5.047 4.640 -0.039 0.000 0.221 148 D C 0.902 177.185 176.300 -0.028 0.000 1.097 148 D CA -0.153 53.848 54.000 0.001 0.000 0.865 148 D CB 0.134 40.954 40.800 0.032 0.000 1.034 148 D HN 0.747 nan 8.370 nan 0.000 0.511 149 G N 4.327 113.117 108.800 -0.017 0.000 3.532 149 G HA2 -0.135 3.802 3.960 -0.039 0.000 0.196 149 G HA3 -0.135 3.802 3.960 -0.039 0.000 0.196 149 G C -1.743 173.159 174.900 0.003 0.000 2.074 149 G CA -0.146 44.942 45.100 -0.019 0.000 1.323 149 G HN 0.621 nan 8.290 nan 0.000 0.439 150 P HA 0.648 nan 4.420 nan 0.000 0.273 150 P C -0.998 176.312 177.300 0.017 0.000 1.250 150 P CA -0.138 62.967 63.100 0.008 0.000 0.793 150 P CB 1.621 33.330 31.700 0.016 0.000 1.011 151 V N 0.444 120.363 119.914 0.008 0.000 2.447 151 V HA 0.277 4.374 4.120 -0.039 0.000 0.292 151 V C -0.288 175.825 176.094 0.032 0.000 1.021 151 V CA -0.349 61.973 62.300 0.037 0.000 0.850 151 V CB 1.697 33.522 31.823 0.004 0.000 1.005 151 V HN 0.669 nan 8.190 nan 0.000 0.426 152 T N 6.337 120.920 114.554 0.048 0.000 2.792 152 T HA 0.654 4.981 4.350 -0.039 0.000 0.280 152 T C -0.528 174.206 174.700 0.058 0.000 0.990 152 T CA -0.382 61.752 62.100 0.057 0.000 0.960 152 T CB 1.329 70.229 68.868 0.053 0.000 0.939 152 T HN 0.256 nan 8.240 nan 0.000 0.439 153 I N 3.206 123.820 120.570 0.074 0.000 2.474 153 I HA 0.418 4.565 4.170 -0.039 0.000 0.294 153 I C -0.809 175.395 176.117 0.145 0.000 1.005 153 I CA -1.316 60.029 61.300 0.074 0.000 1.113 153 I CB 1.639 39.660 38.000 0.034 0.000 1.289 153 I HN 0.676 nan 8.210 nan 0.000 0.436 154 Y N 6.601 126.909 120.300 0.014 0.000 2.350 154 Y HA 0.679 5.180 4.550 -0.081 0.000 0.338 154 Y C -0.971 174.951 175.900 0.037 0.000 0.961 154 Y CA -0.699 57.415 58.100 0.023 0.000 1.100 154 Y CB 1.518 39.979 38.460 0.002 0.000 1.179 154 Y HN 0.432 nan 8.280 nan 0.000 0.454 155 I N 5.833 126.039 120.570 -0.606 0.000 2.466 155 I HA 0.242 4.389 4.170 -0.039 0.000 0.289 155 I C -1.285 174.438 176.117 -0.656 0.000 1.026 155 I CA -0.722 60.325 61.300 -0.421 0.000 1.078 155 I CB 1.737 39.691 38.000 -0.077 0.000 1.249 155 I HN 0.539 nan 8.210 nan 0.000 0.429 156 D N 4.004 124.157 120.400 -0.411 0.000 2.349 156 D HA 0.141 4.758 4.640 -0.039 0.000 0.232 156 D C 1.177 177.421 176.300 -0.094 0.000 1.071 156 D CA -0.204 53.679 54.000 -0.195 0.000 0.832 156 D CB 1.785 42.596 40.800 0.019 0.000 1.086 156 D HN 0.690 nan 8.370 nan 0.000 0.504 157 T N 1.604 116.121 114.554 -0.062 0.000 2.915 157 T HA -0.187 4.140 4.350 -0.039 0.000 0.269 157 T C 1.283 175.986 174.700 0.005 0.000 1.071 157 T CA 1.053 63.075 62.100 -0.130 0.000 1.132 157 T CB -0.293 68.526 68.868 -0.082 0.000 0.878 157 T HN 0.362 nan 8.240 nan 0.000 0.479 158 H N 1.665 120.679 119.070 -0.093 0.000 2.568 158 H HA 0.129 4.665 4.556 -0.034 0.000 0.281 158 H C 1.105 176.391 175.328 -0.070 0.000 1.028 158 H CA 0.525 56.522 56.048 -0.085 0.000 1.199 158 H CB -0.461 29.260 29.762 -0.068 0.000 1.352 158 H HN 0.528 nan 8.280 nan 0.000 0.605 159 D N -0.426 119.991 120.400 0.030 0.000 2.328 159 D HA 0.151 4.768 4.640 -0.039 0.000 0.226 159 D C 1.140 177.400 176.300 -0.066 0.000 1.066 159 D CA 0.369 54.365 54.000 -0.006 0.000 0.861 159 D CB -0.046 40.757 40.800 0.006 0.000 0.912 159 D HN 0.364 nan 8.370 nan 0.000 0.521 160 I N 0.000 120.495 120.570 -0.125 0.000 2.984 160 I HA 0.000 4.147 4.170 -0.039 0.000 0.288 160 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 160 I CB 0.000 37.806 38.000 -0.324 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494