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 1jso_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQICIGYHAN NSTEQVDTIM EKNVTVTHAQ DILEKTHNGK LcDLNGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF LNVPEWSYIV EKDNPVNGLc YPENFNDYEE DATA SEQUENCE LKHLLSSTNH FEKIRIIPRS SWSNHDASSG VSSAcPYNGR SSFFRNVVWL DATA SEQUENCE IKKNNAYPTI KRSYNNTNQE DLLILWGIHH PNDAAEQTKL YQNPTTYVSV DATA SEQUENCE GTSTLNQRSV PEIATRPKVN GQSGRMEFFW TILKPNDAIN FESNGNFIAP DATA SEQUENCE EYAYKIVKKG GSAIMKSGLE YGNcNTKcQT PMGAINSSMP FHNIHPLTIG DATA SEQUENCE EcPKYVKSGR LVLATGLRNV P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 Q N 0.626 120.424 119.800 -0.003 0.000 2.451 2 Q HA 0.809 5.149 4.340 0.000 0.000 0.281 2 Q C -1.239 174.759 176.000 -0.003 0.000 1.099 2 Q CA -1.216 54.585 55.803 -0.003 0.000 0.806 2 Q CB 3.289 32.024 28.738 -0.005 0.000 1.419 2 Q HN 0.461 nan 8.270 nan 0.000 0.427 3 I N 0.749 121.317 120.570 -0.003 0.000 2.478 3 I HA 0.412 4.582 4.170 0.000 0.000 0.287 3 I C -1.637 174.479 176.117 -0.002 0.000 1.042 3 I CA -0.405 60.894 61.300 -0.002 0.000 1.067 3 I CB 1.100 39.101 38.000 0.001 0.000 1.233 3 I HN 0.715 nan 8.210 nan 0.000 0.431 4 C N 7.085 126.382 119.300 -0.006 0.000 2.493 4 C HA 0.642 5.102 4.460 0.000 0.000 0.326 4 C C -0.242 174.745 174.990 -0.005 0.000 1.200 4 C CA -0.954 58.059 59.018 -0.008 0.000 1.739 4 C CB 1.274 29.003 27.740 -0.020 0.000 2.300 4 C HN 0.469 nan 8.230 nan 0.000 0.500 5 I N 2.557 123.128 120.570 0.002 0.000 2.359 5 I HA 0.674 4.844 4.170 0.000 0.000 0.294 5 I C 0.671 176.792 176.117 0.007 0.000 0.987 5 I CA 0.709 62.019 61.300 0.016 0.000 1.225 5 I CB 0.786 38.806 38.000 0.034 0.000 1.366 5 I HN 0.972 nan 8.210 nan 0.000 0.466 6 G N 5.698 114.503 108.800 0.009 0.000 2.721 6 G HA2 0.681 4.641 3.960 0.000 0.000 0.296 6 G HA3 0.681 4.641 3.960 0.000 0.000 0.296 6 G C -1.968 172.962 174.900 0.050 0.000 1.383 6 G CA -0.446 44.619 45.100 -0.059 0.000 0.788 6 G HN 0.480 nan 8.290 nan 0.000 0.500 7 Y N -1.860 118.462 120.300 0.037 0.000 2.545 7 Y HA 0.764 5.314 4.550 0.000 0.000 0.348 7 Y C -0.027 175.923 175.900 0.082 0.000 1.002 7 Y CA -1.602 56.536 58.100 0.062 0.000 1.039 7 Y CB 0.787 39.279 38.460 0.053 0.000 1.271 7 Y HN 0.822 nan 8.280 nan 0.000 0.467 8 H N 1.418 120.623 119.070 0.225 0.000 2.913 8 H HA 0.530 5.086 4.556 0.000 0.000 0.365 8 H C -0.891 174.551 175.328 0.190 0.000 1.155 8 H CA 0.827 56.970 56.048 0.159 0.000 1.417 8 H CB 0.529 30.387 29.762 0.160 0.000 1.386 8 H HN 1.059 nan 8.280 nan 0.000 0.614 9 A N 3.657 125.990 122.820 -0.812 0.000 2.589 9 A HA 0.505 4.825 4.320 0.000 0.000 0.296 9 A C -1.230 175.959 177.584 -0.659 0.000 1.062 9 A CA -0.400 51.335 52.037 -0.502 0.000 0.686 9 A CB 1.332 20.215 19.000 -0.194 0.000 1.282 9 A HN 1.021 nan 8.150 nan 0.000 0.404 10 N N -0.475 118.034 118.700 -0.319 0.000 3.344 10 N HA 0.351 5.092 4.740 0.000 0.000 0.296 10 N C -0.496 174.963 175.510 -0.085 0.000 1.571 10 N CA -0.315 52.641 53.050 -0.158 0.000 0.844 10 N CB 0.140 38.607 38.487 -0.035 0.000 1.718 10 N HN 0.389 nan 8.380 nan 0.000 0.589 11 N N -1.520 117.149 118.700 -0.051 0.000 2.313 11 N HA 0.128 4.868 4.740 0.000 0.000 0.207 11 N C -0.394 175.091 175.510 -0.041 0.000 1.141 11 N CA -0.380 52.647 53.050 -0.039 0.000 0.830 11 N CB -0.073 38.399 38.487 -0.025 0.000 1.008 11 N HN 0.492 nan 8.380 nan 0.000 0.481 12 S N -0.491 115.174 115.700 -0.059 0.000 2.558 12 S HA 0.024 4.495 4.470 0.000 0.000 0.288 12 S C 0.989 175.563 174.600 -0.043 0.000 1.318 12 S CA 0.201 58.362 58.200 -0.065 0.000 1.056 12 S CB 0.476 63.612 63.200 -0.107 0.000 0.853 12 S HN 0.429 nan 8.310 nan 0.000 0.505 13 T N 3.094 117.628 114.554 -0.034 0.000 3.003 13 T HA 0.202 4.553 4.350 0.000 0.000 0.261 13 T C 0.097 174.785 174.700 -0.020 0.000 1.003 13 T CA -0.259 61.827 62.100 -0.023 0.000 0.917 13 T CB -0.151 68.706 68.868 -0.018 0.000 1.084 13 T HN 0.709 nan 8.240 nan 0.000 0.522 14 E N 2.247 122.433 120.200 -0.023 0.000 2.452 14 E HA 0.094 4.444 4.350 0.000 0.000 0.261 14 E C -0.300 176.294 176.600 -0.011 0.000 0.987 14 E CA 0.685 57.076 56.400 -0.015 0.000 0.926 14 E CB 0.610 30.301 29.700 -0.014 0.000 0.934 14 E HN 0.589 nan 8.360 nan 0.000 0.452 15 Q N 0.645 120.440 119.800 -0.009 0.000 2.394 15 Q HA 0.539 4.879 4.340 0.000 0.000 0.273 15 Q C -0.729 175.266 176.000 -0.009 0.000 1.089 15 Q CA -0.815 54.982 55.803 -0.009 0.000 0.812 15 Q CB 2.530 31.261 28.738 -0.011 0.000 1.353 15 Q HN 0.440 nan 8.270 nan 0.000 0.438 16 V N -2.298 117.610 119.914 -0.010 0.000 3.102 16 V HA 0.670 4.790 4.120 0.000 0.000 0.312 16 V C -1.233 174.851 176.094 -0.018 0.000 1.135 16 V CA -0.906 61.386 62.300 -0.014 0.000 1.022 16 V CB 2.416 34.233 31.823 -0.009 0.000 1.056 16 V HN 0.626 nan 8.190 nan 0.000 0.436 17 D N 1.194 121.580 120.400 -0.023 0.000 2.299 17 D HA 0.802 5.442 4.640 0.000 0.000 0.243 17 D C -0.058 176.227 176.300 -0.025 0.000 0.982 17 D CA 0.119 54.105 54.000 -0.025 0.000 0.924 17 D CB 2.181 42.964 40.800 -0.030 0.000 1.238 17 D HN 1.135 nan 8.370 nan 0.000 0.484 18 T N -2.484 112.056 114.554 -0.023 0.000 2.838 18 T HA 0.363 4.713 4.350 0.000 0.000 0.292 18 T C 1.268 175.955 174.700 -0.022 0.000 1.113 18 T CA -0.719 61.367 62.100 -0.022 0.000 1.008 18 T CB 0.806 69.662 68.868 -0.019 0.000 1.259 18 T HN 0.056 nan 8.240 nan 0.000 0.520 19 I N 0.322 120.880 120.570 -0.020 0.000 2.127 19 I HA -0.108 4.062 4.170 0.000 0.000 0.241 19 I C 2.418 178.525 176.117 -0.017 0.000 1.075 19 I CA 1.875 63.163 61.300 -0.019 0.000 1.334 19 I CB -1.092 36.897 38.000 -0.017 0.000 1.040 19 I HN 0.705 nan 8.210 nan 0.000 0.405 20 M N -0.668 118.922 119.600 -0.016 0.000 2.506 20 M HA 0.009 4.489 4.480 0.000 0.000 0.260 20 M C 0.557 176.849 176.300 -0.014 0.000 1.104 20 M CA 0.597 55.888 55.300 -0.014 0.000 1.112 20 M CB 0.230 32.822 32.600 -0.013 0.000 1.401 20 M HN 0.193 nan 8.290 nan 0.000 0.473 21 E N 0.657 120.848 120.200 -0.015 0.000 2.335 21 E HA 0.304 4.654 4.350 0.000 0.000 0.280 21 E C -1.410 175.181 176.600 -0.016 0.000 0.918 21 E CA -0.527 55.864 56.400 -0.014 0.000 0.765 21 E CB 1.960 31.652 29.700 -0.013 0.000 1.218 21 E HN 0.023 nan 8.360 nan 0.000 0.425 22 K N 2.467 122.858 120.400 -0.015 0.000 2.118 22 K HA 0.396 4.716 4.320 0.000 0.000 0.254 22 K C -0.471 176.120 176.600 -0.015 0.000 0.961 22 K CA -0.931 55.346 56.287 -0.016 0.000 0.876 22 K CB 0.833 33.323 32.500 -0.017 0.000 1.077 22 K HN 0.544 nan 8.250 nan 0.000 0.440 23 N N 0.057 118.748 118.700 -0.015 0.000 2.727 23 N HA -0.148 4.592 4.740 0.000 0.000 0.251 23 N C -1.062 174.441 175.510 -0.011 0.000 1.040 23 N CA 0.389 53.431 53.050 -0.013 0.000 0.712 23 N CB -1.349 37.130 38.487 -0.012 0.000 0.912 23 N HN 0.223 nan 8.380 nan 0.000 0.545 24 V N 0.905 120.813 119.914 -0.011 0.000 2.488 24 V HA 0.157 4.277 4.120 0.000 0.000 0.277 24 V C 1.093 177.183 176.094 -0.007 0.000 1.046 24 V CA -0.194 62.100 62.300 -0.010 0.000 0.986 24 V CB 1.491 33.308 31.823 -0.011 0.000 0.989 24 V HN 0.236 nan 8.190 nan 0.000 0.475 25 T N 5.598 120.148 114.554 -0.006 0.000 2.851 25 T HA 0.445 4.795 4.350 0.000 0.000 0.298 25 T C -0.032 174.668 174.700 -0.001 0.000 0.977 25 T CA -0.175 61.921 62.100 -0.006 0.000 1.126 25 T CB 1.020 69.883 68.868 -0.008 0.000 0.916 25 T HN 0.734 nan 8.240 nan 0.000 0.529 26 V N 0.743 120.658 119.914 0.002 0.000 2.914 26 V HA 0.624 4.744 4.120 0.000 0.000 0.314 26 V C 1.281 177.381 176.094 0.010 0.000 1.084 26 V CA -0.550 61.762 62.300 0.020 0.000 0.963 26 V CB 1.330 33.173 31.823 0.034 0.000 1.025 26 V HN 0.868 nan 8.190 nan 0.000 0.432 27 T N -0.517 114.070 114.554 0.056 0.000 2.833 27 T HA 0.004 4.355 4.350 0.000 0.000 0.269 27 T C 0.507 174.993 174.700 -0.355 0.000 1.054 27 T CA 1.698 63.785 62.100 -0.023 0.000 1.135 27 T CB -0.591 68.454 68.868 0.295 0.000 0.869 27 T HN 0.945 nan 8.240 nan 0.000 0.466 28 H N -0.186 118.919 119.070 0.060 0.000 2.974 28 H HA 0.796 5.352 4.556 0.000 0.000 0.366 28 H C -0.492 174.850 175.328 0.024 0.000 1.155 28 H CA -0.382 55.689 56.048 0.040 0.000 1.186 28 H CB 1.870 31.651 29.762 0.033 0.000 1.799 28 H HN 0.468 nan 8.280 nan 0.000 0.541 29 A N 1.533 124.424 122.820 0.119 0.000 2.593 29 A HA 0.715 5.036 4.320 0.000 0.000 0.290 29 A C -1.556 176.064 177.584 0.060 0.000 1.126 29 A CA -0.771 51.308 52.037 0.070 0.000 0.695 29 A CB 2.263 21.285 19.000 0.036 0.000 1.290 29 A HN 0.583 nan 8.150 nan 0.000 0.414 30 Q N 0.896 120.722 119.800 0.044 0.000 2.275 30 Q HA 0.339 4.679 4.340 0.000 0.000 0.266 30 Q C -1.804 174.217 176.000 0.034 0.000 1.002 30 Q CA -0.598 55.230 55.803 0.041 0.000 0.761 30 Q CB 1.650 30.414 28.738 0.044 0.000 1.255 30 Q HN 0.772 nan 8.270 nan 0.000 0.446 31 D N 3.887 124.307 120.400 0.033 0.000 2.351 31 D HA 0.133 4.773 4.640 0.000 0.000 0.251 31 D C 0.543 176.874 176.300 0.051 0.000 1.137 31 D CA -0.052 53.966 54.000 0.030 0.000 0.879 31 D CB 0.799 41.615 40.800 0.027 0.000 1.181 31 D HN 0.691 nan 8.370 nan 0.000 0.448 32 I N 0.907 121.514 120.570 0.062 0.000 4.050 32 I HA 0.310 4.480 4.170 0.000 0.000 0.327 32 I C -0.621 175.601 176.117 0.176 0.000 1.473 32 I CA -0.550 60.826 61.300 0.127 0.000 1.124 32 I CB 0.399 38.503 38.000 0.173 0.000 1.129 32 I HN 0.064 nan 8.210 nan 0.000 0.428 33 L N 2.184 123.467 121.223 0.101 0.000 2.316 33 L HA 0.551 4.891 4.340 0.000 0.000 0.280 33 L C -0.134 176.801 176.870 0.107 0.000 1.006 33 L CA -0.329 54.576 54.840 0.107 0.000 0.836 33 L CB 1.248 43.318 42.059 0.018 0.000 1.221 33 L HN 0.118 nan 8.230 nan 0.000 0.418 34 E N 3.661 123.953 120.200 0.153 0.000 2.257 34 E HA 0.167 4.517 4.350 0.000 0.000 0.278 34 E C -0.181 176.506 176.600 0.146 0.000 1.049 34 E CA 0.609 57.091 56.400 0.137 0.000 0.876 34 E CB 0.759 30.552 29.700 0.156 0.000 1.035 34 E HN 0.581 nan 8.360 nan 0.000 0.419 35 K N 2.296 122.756 120.400 0.101 0.000 2.402 35 K HA 0.142 4.462 4.320 0.000 0.000 0.204 35 K C -0.188 176.464 176.600 0.088 0.000 1.056 35 K CA 0.210 56.557 56.287 0.101 0.000 1.069 35 K CB 0.770 33.308 32.500 0.062 0.000 0.888 35 K HN 0.640 nan 8.250 nan 0.000 0.546 36 T N -0.799 113.794 114.554 0.064 0.000 2.924 36 T HA 0.513 4.863 4.350 0.000 0.000 0.291 36 T C -0.615 174.107 174.700 0.037 0.000 1.045 36 T CA -0.826 61.270 62.100 -0.006 0.000 1.015 36 T CB 1.520 70.359 68.868 -0.049 0.000 1.103 36 T HN 0.286 nan 8.240 nan 0.000 0.496 37 H N -0.247 118.824 119.070 0.001 0.000 2.977 37 H HA 0.624 5.180 4.556 0.000 0.000 0.350 37 H C 0.231 175.547 175.328 -0.020 0.000 1.238 37 H CA -0.938 55.098 56.048 -0.020 0.000 1.124 37 H CB 0.678 30.424 29.762 -0.027 0.000 1.866 37 H HN 0.515 nan 8.280 nan 0.000 0.550 38 N N -0.235 118.534 118.700 0.117 0.000 2.322 38 N HA 0.115 4.855 4.740 0.000 0.000 0.194 38 N C 1.122 176.696 175.510 0.106 0.000 1.126 38 N CA 0.208 53.283 53.050 0.041 0.000 0.845 38 N CB 0.024 38.520 38.487 0.015 0.000 0.976 38 N HN 1.198 nan 8.380 nan 0.000 0.475 39 G N -0.259 108.771 108.800 0.383 0.000 2.233 39 G HA2 -0.344 3.616 3.960 0.000 0.000 0.270 39 G HA3 -0.344 3.616 3.960 0.000 0.000 0.270 39 G C -0.298 174.654 174.900 0.087 0.000 1.011 39 G CA 0.919 46.180 45.100 0.269 0.000 0.762 39 G HN 0.575 nan 8.290 nan 0.000 0.511 40 K N -1.192 119.237 120.400 0.048 0.000 2.395 40 K HA 0.749 5.069 4.320 0.000 0.000 0.245 40 K C -0.248 176.343 176.600 -0.015 0.000 1.017 40 K CA -1.081 55.199 56.287 -0.012 0.000 0.852 40 K CB 1.766 34.234 32.500 -0.053 0.000 1.311 40 K HN 0.044 nan 8.250 nan 0.000 0.452 41 L N 2.116 123.334 121.223 -0.008 0.000 2.277 41 L HA 0.390 4.730 4.340 0.000 0.000 0.284 41 L C -0.608 176.311 176.870 0.082 0.000 1.028 41 L CA -0.797 54.096 54.840 0.088 0.000 0.835 41 L CB 0.777 42.925 42.059 0.148 0.000 1.215 41 L HN 0.650 nan 8.230 nan 0.000 0.425 42 c N 0.519 119.198 118.600 0.131 0.000 2.547 42 c HA 0.445 5.015 4.570 0.000 0.000 0.411 42 c C 0.309 174.593 174.090 0.323 0.000 1.424 42 c CA -0.853 55.547 56.329 0.118 0.000 1.848 42 c CB 1.290 43.823 42.510 0.040 0.000 2.062 42 c HN 0.607 nan 8.230 nan 0.000 0.504 43 D N 0.532 121.105 120.400 0.288 0.000 2.339 43 D HA 0.427 5.067 4.640 0.000 0.000 0.245 43 D C -0.587 175.836 176.300 0.205 0.000 1.115 43 D CA -0.042 54.109 54.000 0.250 0.000 0.917 43 D CB 0.601 41.516 40.800 0.190 0.000 1.192 43 D HN 0.294 nan 8.370 nan 0.000 0.428 44 L N 3.447 124.792 121.223 0.204 0.000 2.272 44 L HA 0.286 4.626 4.340 0.000 0.000 0.284 44 L C -0.486 176.437 176.870 0.089 0.000 1.045 44 L CA -0.393 54.540 54.840 0.155 0.000 0.842 44 L CB -0.341 41.842 42.059 0.207 0.000 1.224 44 L HN 0.323 nan 8.230 nan 0.000 0.430 45 N N 4.425 123.162 118.700 0.061 0.000 2.725 45 N HA -0.216 4.524 4.740 0.000 0.000 0.251 45 N C 1.012 176.544 175.510 0.036 0.000 1.031 45 N CA 1.132 54.206 53.050 0.039 0.000 0.720 45 N CB -1.173 37.331 38.487 0.028 0.000 0.930 45 N HN 1.132 nan 8.380 nan 0.000 0.543 46 G N -2.777 106.051 108.800 0.047 0.000 2.234 46 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 46 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 46 G C 0.040 174.958 174.900 0.030 0.000 0.987 46 G CA 0.366 45.489 45.100 0.039 0.000 0.625 46 G HN 0.511 nan 8.290 nan 0.000 0.532 47 V N 2.035 121.969 119.914 0.033 0.000 2.370 47 V HA 0.471 4.591 4.120 0.000 0.000 0.279 47 V C 0.766 176.864 176.094 0.007 0.000 1.029 47 V CA -0.532 61.770 62.300 0.004 0.000 0.870 47 V CB 1.581 33.400 31.823 -0.007 0.000 0.984 47 V HN 0.453 nan 8.190 nan 0.000 0.451 48 K N 7.746 128.112 120.400 -0.055 0.000 2.295 48 K HA 0.350 4.670 4.320 0.000 0.000 0.270 48 K C -2.320 174.155 176.600 -0.209 0.000 1.011 48 K CA -1.275 54.926 56.287 -0.144 0.000 0.953 48 K CB 1.181 33.500 32.500 -0.302 0.000 0.956 48 K HN 0.419 nan 8.250 nan 0.000 0.477 49 P HA 0.069 nan 4.420 nan 0.000 0.278 49 P C -1.103 175.930 177.300 -0.445 0.000 1.266 49 P CA -0.637 62.103 63.100 -0.601 0.000 0.807 49 P CB 0.680 31.591 31.700 -1.314 0.000 1.094 50 L N 1.889 122.805 121.223 -0.511 0.000 2.259 50 L HA 0.305 4.645 4.340 0.000 0.000 0.288 50 L C -0.505 176.032 176.870 -0.555 0.000 1.051 50 L CA -0.300 54.204 54.840 -0.561 0.000 0.824 50 L CB -0.739 40.762 42.059 -0.930 0.000 1.206 50 L HN 0.123 nan 8.230 nan 0.000 0.429 51 I N 7.051 127.392 120.570 -0.381 0.000 2.291 51 I HA 0.089 4.259 4.170 0.000 0.000 0.290 51 I C 1.076 176.990 176.117 -0.338 0.000 1.050 51 I CA -0.091 61.040 61.300 -0.281 0.000 1.245 51 I CB 1.174 39.105 38.000 -0.114 0.000 1.405 51 I HN 0.734 nan 8.210 nan 0.000 0.478 52 L N 6.239 127.146 121.223 -0.527 0.000 2.465 52 L HA -0.055 4.285 4.340 0.000 0.000 0.224 52 L C 1.531 178.244 176.870 -0.263 0.000 1.145 52 L CA 0.367 54.751 54.840 -0.760 0.000 0.834 52 L CB -0.320 41.342 42.059 -0.661 0.000 0.944 52 L HN 0.722 nan 8.230 nan 0.000 0.451 53 R N -0.209 120.239 120.500 -0.087 0.000 3.896 53 R HA -0.294 4.046 4.340 0.000 0.000 0.391 53 R C 0.558 176.864 176.300 0.010 0.000 0.244 53 R CA 1.947 58.060 56.100 0.021 0.000 1.261 53 R CB -1.305 29.076 30.300 0.136 0.000 0.966 53 R HN 0.221 nan 8.270 nan 0.000 0.576 54 D N 0.393 120.831 120.400 0.063 0.000 2.328 54 D HA 0.188 4.828 4.640 0.000 0.000 0.221 54 D C -0.057 176.276 176.300 0.055 0.000 1.072 54 D CA 0.372 54.401 54.000 0.048 0.000 0.850 54 D CB -0.004 40.829 40.800 0.056 0.000 0.922 54 D HN 0.159 nan 8.370 nan 0.000 0.516 55 c N 1.120 119.751 118.600 0.052 0.000 2.376 55 c HA 0.491 5.061 4.570 0.000 0.000 0.335 55 c C 0.978 175.044 174.090 -0.040 0.000 1.229 55 c CA -0.832 55.526 56.329 0.047 0.000 1.867 55 c CB 1.229 43.825 42.510 0.142 0.000 2.319 55 c HN 0.258 nan 8.230 nan 0.000 0.515 56 S N 1.781 117.487 115.700 0.010 0.000 2.707 56 S HA 0.377 4.847 4.470 0.000 0.000 0.276 56 S C 0.925 175.545 174.600 0.034 0.000 1.179 56 S CA -0.572 57.632 58.200 0.006 0.000 0.992 56 S CB 0.668 63.899 63.200 0.050 0.000 1.030 56 S HN 0.494 nan 8.310 nan 0.000 0.554 57 V N 1.326 121.264 119.914 0.040 0.000 2.392 57 V HA -0.195 3.925 4.120 0.000 0.000 0.249 57 V C 2.924 179.034 176.094 0.026 0.000 1.059 57 V CA 2.454 64.799 62.300 0.074 0.000 1.051 57 V CB -1.752 30.013 31.823 -0.096 0.000 0.658 57 V HN 0.990 nan 8.190 nan 0.000 0.455 58 A N 0.285 123.115 122.820 0.016 0.000 1.930 58 A HA -0.018 4.302 4.320 0.000 0.000 0.217 58 A C 2.428 179.986 177.584 -0.043 0.000 1.175 58 A CA 1.679 53.635 52.037 -0.135 0.000 0.627 58 A CB -1.111 17.678 19.000 -0.352 0.000 0.815 58 A HN 0.520 nan 8.150 nan 0.000 0.443 59 G N -1.096 107.734 108.800 0.050 0.000 2.440 59 G HA2 -0.287 3.674 3.960 0.000 0.000 0.218 59 G HA3 -0.287 3.674 3.960 0.000 0.000 0.218 59 G C 1.371 176.389 174.900 0.197 0.000 1.154 59 G CA 1.247 46.428 45.100 0.134 0.000 0.767 59 G HN 0.724 nan 8.290 nan 0.000 0.552 60 W N 1.448 122.738 121.300 -0.017 0.000 2.380 60 W HA 0.065 4.725 4.660 0.000 0.000 0.317 60 W C 2.254 178.804 176.519 0.053 0.000 1.196 60 W CA 1.209 58.561 57.345 0.010 0.000 1.307 60 W CB -0.777 28.590 29.460 -0.155 0.000 1.157 60 W HN 0.128 nan 8.180 nan 0.000 0.483 61 L N 0.423 121.348 121.223 -0.497 0.000 2.046 61 L HA -0.217 4.123 4.340 0.000 0.000 0.208 61 L C 2.599 179.378 176.870 -0.151 0.000 1.077 61 L CA 1.352 55.834 54.840 -0.596 0.000 0.747 61 L CB -1.069 40.602 42.059 -0.647 0.000 0.896 61 L HN 0.053 nan 8.230 nan 0.000 0.432 62 L N -0.418 120.700 121.223 -0.175 0.000 2.313 62 L HA 0.045 4.386 4.340 0.000 0.000 0.214 62 L C 1.207 178.058 176.870 -0.031 0.000 1.119 62 L CA 0.700 55.374 54.840 -0.275 0.000 0.809 62 L CB -0.447 41.108 42.059 -0.839 0.000 0.933 62 L HN 0.532 nan 8.230 nan 0.000 0.449 63 G N 0.920 109.774 108.800 0.089 0.000 2.270 63 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 63 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 63 G C -0.042 174.953 174.900 0.159 0.000 1.079 63 G CA -0.217 44.966 45.100 0.138 0.000 0.807 63 G HN 0.323 nan 8.290 nan 0.000 0.492 64 N N 0.555 119.385 118.700 0.216 0.000 2.359 64 N HA 0.118 4.858 4.740 0.000 0.000 0.261 64 N C -0.372 175.145 175.510 0.011 0.000 1.267 64 N CA -0.851 52.245 53.050 0.078 0.000 0.864 64 N CB 1.034 39.597 38.487 0.125 0.000 1.063 64 N HN 0.100 nan 8.380 nan 0.000 0.474 65 P HA -0.141 nan 4.420 nan 0.000 0.218 65 P C 1.231 178.543 177.300 0.020 0.000 1.146 65 P CA 1.293 64.342 63.100 -0.084 0.000 0.820 65 P CB 0.181 31.857 31.700 -0.040 0.000 0.778 66 M N -2.374 117.266 119.600 0.066 0.000 2.659 66 M HA -0.007 4.473 4.480 0.000 0.000 0.243 66 M C 0.620 176.978 176.300 0.098 0.000 1.111 66 M CA 0.702 56.061 55.300 0.098 0.000 1.070 66 M CB -1.230 31.420 32.600 0.083 0.000 1.525 66 M HN 0.014 nan 8.290 nan 0.000 0.517 67 c N 0.255 118.920 118.600 0.108 0.000 2.742 67 c HA 0.179 4.749 4.570 0.000 0.000 0.283 67 c C 1.411 175.549 174.090 0.081 0.000 1.451 67 c CA -0.785 55.654 56.329 0.184 0.000 1.785 67 c CB -0.971 41.738 42.510 0.331 0.000 2.664 67 c HN 0.406 nan 8.230 nan 0.000 0.544 68 D N 1.622 122.011 120.400 -0.019 0.000 2.265 68 D HA -0.178 4.462 4.640 0.000 0.000 0.208 68 D C 2.026 178.222 176.300 -0.173 0.000 0.977 68 D CA 1.084 55.040 54.000 -0.073 0.000 0.871 68 D CB -0.142 40.610 40.800 -0.080 0.000 0.925 68 D HN 0.656 nan 8.370 nan 0.000 0.485 69 E N -0.634 119.341 120.200 -0.373 0.000 2.267 69 E HA -0.165 4.185 4.350 0.000 0.000 0.197 69 E C 0.378 176.469 176.600 -0.848 0.000 0.998 69 E CA 0.680 56.659 56.400 -0.702 0.000 0.830 69 E CB -0.023 29.028 29.700 -1.082 0.000 0.751 69 E HN 0.317 nan 8.360 nan 0.000 0.491 70 F N -0.211 119.735 119.950 -0.007 0.000 2.772 70 F HA 0.249 4.776 4.527 0.000 0.000 0.302 70 F C 1.163 177.076 175.800 0.189 0.000 1.136 70 F CA -0.453 57.544 58.000 -0.005 0.000 1.322 70 F CB 0.296 39.177 39.000 -0.199 0.000 0.967 70 F HN -0.064 nan 8.300 nan 0.000 0.513 71 L N 0.238 121.566 121.223 0.176 0.000 2.079 71 L HA -0.152 4.188 4.340 0.000 0.000 0.210 71 L C 0.634 177.615 176.870 0.186 0.000 1.081 71 L CA 1.395 56.323 54.840 0.147 0.000 0.752 71 L CB -0.137 41.921 42.059 -0.001 0.000 0.896 71 L HN 0.258 nan 8.230 nan 0.000 0.433 72 N N -0.072 118.738 118.700 0.183 0.000 2.726 72 N HA 0.155 4.895 4.740 0.000 0.000 0.253 72 N C -0.682 174.978 175.510 0.251 0.000 1.530 72 N CA -0.062 53.117 53.050 0.216 0.000 0.772 72 N CB 1.569 40.125 38.487 0.115 0.000 1.220 72 N HN -0.081 nan 8.380 nan 0.000 0.508 73 V N 0.163 120.289 119.914 0.354 0.000 2.811 73 V HA 0.513 4.633 4.120 0.000 0.000 0.302 73 V C -1.822 174.473 176.094 0.335 0.000 1.063 73 V CA -0.870 61.596 62.300 0.276 0.000 1.088 73 V CB 0.525 32.460 31.823 0.186 0.000 0.982 73 V HN 0.235 nan 8.190 nan 0.000 0.485 74 P HA 0.299 nan 4.420 nan 0.000 0.306 74 P C -0.377 176.784 177.300 -0.231 0.000 1.309 74 P CA -0.686 62.405 63.100 -0.016 0.000 0.759 74 P CB 0.679 32.347 31.700 -0.053 0.000 1.314 75 E N -0.277 119.523 120.200 -0.666 0.000 2.442 75 E HA 0.070 4.420 4.350 0.000 0.000 0.262 75 E C -0.980 175.474 176.600 -0.244 0.000 1.004 75 E CA -0.153 55.847 56.400 -0.668 0.000 0.928 75 E CB 0.154 29.539 29.700 -0.525 0.000 0.937 75 E HN 0.374 nan 8.360 nan 0.000 0.446 76 W N 2.602 123.779 121.300 -0.205 0.000 2.975 76 W HA 0.485 5.145 4.660 0.000 0.000 0.342 76 W C 0.275 176.707 176.519 -0.146 0.000 1.168 76 W CA -0.163 57.057 57.345 -0.208 0.000 1.141 76 W CB 0.291 29.594 29.460 -0.261 0.000 1.445 76 W HN 0.383 nan 8.180 nan 0.000 0.560 77 S N 0.402 116.193 115.700 0.151 0.000 2.384 77 S HA 0.243 4.713 4.470 0.000 0.000 0.217 77 S C 0.022 174.840 174.600 0.363 0.000 1.041 77 S CA 0.986 59.289 58.200 0.172 0.000 0.948 77 S CB -0.727 62.583 63.200 0.183 0.000 0.872 77 S HN 0.781 nan 8.310 nan 0.000 0.512 78 Y N -0.439 119.978 120.300 0.196 0.000 2.638 78 Y HA 0.834 5.385 4.550 0.000 0.000 0.339 78 Y C -1.187 174.642 175.900 -0.118 0.000 1.084 78 Y CA -1.907 56.242 58.100 0.081 0.000 1.068 78 Y CB 0.939 39.397 38.460 -0.004 0.000 1.294 78 Y HN 0.016 nan 8.280 nan 0.000 0.480 79 I N 2.168 122.647 120.570 -0.152 0.000 2.474 79 I HA 0.569 4.739 4.170 0.000 0.000 0.294 79 I C -1.144 174.844 176.117 -0.215 0.000 1.005 79 I CA -1.308 59.732 61.300 -0.433 0.000 1.113 79 I CB 2.097 39.730 38.000 -0.612 0.000 1.289 79 I HN 0.435 nan 8.210 nan 0.000 0.436 80 V N 5.138 124.885 119.914 -0.280 0.000 2.487 80 V HA 0.425 4.545 4.120 0.000 0.000 0.298 80 V C -0.323 175.639 176.094 -0.220 0.000 1.028 80 V CA -0.531 61.673 62.300 -0.160 0.000 0.860 80 V CB 1.737 33.509 31.823 -0.085 0.000 0.991 80 V HN 0.744 nan 8.190 nan 0.000 0.427 81 E N 3.465 123.562 120.200 -0.171 0.000 2.312 81 E HA 0.536 4.886 4.350 0.000 0.000 0.267 81 E C -0.907 175.631 176.600 -0.103 0.000 0.894 81 E CA -0.858 55.444 56.400 -0.163 0.000 0.773 81 E CB 2.239 31.840 29.700 -0.164 0.000 1.241 81 E HN 0.591 nan 8.360 nan 0.000 0.432 82 K N 1.470 121.821 120.400 -0.081 0.000 2.102 82 K HA 0.133 4.453 4.320 0.000 0.000 0.244 82 K C 0.324 176.901 176.600 -0.039 0.000 1.021 82 K CA -0.614 55.643 56.287 -0.050 0.000 0.913 82 K CB 0.546 33.026 32.500 -0.033 0.000 1.062 82 K HN 0.461 nan 8.250 nan 0.000 0.485 83 D N 0.760 121.145 120.400 -0.026 0.000 2.117 83 D HA -0.107 4.533 4.640 0.000 0.000 0.197 83 D C -0.047 176.249 176.300 -0.006 0.000 0.987 83 D CA 1.490 55.480 54.000 -0.016 0.000 0.829 83 D CB 0.109 40.904 40.800 -0.008 0.000 0.961 83 D HN 0.384 nan 8.370 nan 0.000 0.460 84 N N 1.215 119.914 118.700 -0.002 0.000 2.750 84 N HA 0.240 4.980 4.740 0.000 0.000 0.253 84 N C -2.688 172.826 175.510 0.007 0.000 1.408 84 N CA -0.804 52.250 53.050 0.007 0.000 0.780 84 N CB 1.899 40.392 38.487 0.010 0.000 1.191 84 N HN -0.031 nan 8.380 nan 0.000 0.511 85 P HA 0.007 nan 4.420 nan 0.000 0.268 85 P C 1.514 178.826 177.300 0.020 0.000 1.204 85 P CA -0.400 62.704 63.100 0.008 0.000 0.768 85 P CB 1.084 32.783 31.700 -0.000 0.000 0.842 86 V N 0.578 120.507 119.914 0.024 0.000 2.667 86 V HA -0.040 4.080 4.120 0.000 0.000 0.252 86 V C 0.369 176.485 176.094 0.037 0.000 1.065 86 V CA 1.012 63.329 62.300 0.028 0.000 1.083 86 V CB -1.126 30.713 31.823 0.026 0.000 0.692 86 V HN 0.373 nan 8.190 nan 0.000 0.468 87 N N 1.190 119.919 118.700 0.048 0.000 2.558 87 N HA 0.603 5.344 4.740 0.000 0.000 0.233 87 N C 0.380 175.934 175.510 0.073 0.000 1.038 87 N CA 0.364 53.452 53.050 0.063 0.000 0.934 87 N CB 1.369 39.904 38.487 0.080 0.000 1.175 87 N HN 0.494 nan 8.380 nan 0.000 0.512 88 G N 0.925 109.769 108.800 0.074 0.000 2.665 88 G HA2 0.169 4.129 3.960 0.000 0.000 0.204 88 G HA3 0.169 4.129 3.960 0.000 0.000 0.204 88 G C -0.563 174.429 174.900 0.153 0.000 1.883 88 G CA -0.195 44.950 45.100 0.076 0.000 0.734 88 G HN 0.256 nan 8.290 nan 0.000 0.811 89 L N 2.997 124.311 121.223 0.152 0.000 2.375 89 L HA 0.222 4.562 4.340 0.000 0.000 0.276 89 L C 2.014 179.032 176.870 0.247 0.000 1.162 89 L CA -0.972 54.057 54.840 0.316 0.000 0.991 89 L CB -0.355 41.853 42.059 0.249 0.000 1.315 89 L HN 0.602 nan 8.230 nan 0.000 0.431 90 c N 1.853 120.524 118.600 0.119 0.000 2.393 90 c HA -0.207 4.363 4.570 0.000 0.000 0.276 90 c C 1.405 175.530 174.090 0.057 0.000 1.215 90 c CA -0.023 56.291 56.329 -0.026 0.000 1.743 90 c CB -1.170 41.213 42.510 -0.212 0.000 2.044 90 c HN 0.577 nan 8.230 nan 0.000 0.464 91 Y N 5.263 125.548 120.300 -0.025 0.000 2.365 91 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 91 Y C -1.791 174.240 175.900 0.218 0.000 1.016 91 Y CA -2.668 55.512 58.100 0.134 0.000 1.196 91 Y CB 0.485 39.084 38.460 0.232 0.000 1.167 91 Y HN 0.277 nan 8.280 nan 0.000 0.509 92 P HA 0.235 nan 4.420 nan 0.000 0.267 92 P C -0.408 177.028 177.300 0.227 0.000 1.201 92 P CA 0.983 64.147 63.100 0.107 0.000 0.775 92 P CB 1.163 32.846 31.700 -0.030 0.000 0.854 93 E N 0.696 120.993 120.200 0.161 0.000 1.603 93 E HA 0.213 4.563 4.350 0.000 0.000 0.218 93 E C -1.689 174.955 176.600 0.074 0.000 1.976 93 E CA -0.604 55.872 56.400 0.126 0.000 1.158 93 E CB -0.673 nan 29.700 nan 0.000 1.354 93 E HN 0.628 nan 8.360 nan 0.000 0.650 94 N N -0.910 117.799 118.700 0.015 0.000 2.240 94 N HA 0.752 5.492 4.740 0.000 0.000 0.302 94 N C -1.393 174.112 175.510 -0.008 0.000 1.106 94 N CA -0.550 52.501 53.050 0.003 0.000 0.778 94 N CB 2.147 40.617 38.487 -0.028 0.000 1.431 94 N HN 0.588 nan 8.380 nan 0.000 0.479 95 F N 1.291 121.172 119.950 -0.115 0.000 2.382 95 F HA 0.398 4.926 4.527 0.000 0.000 0.361 95 F C -0.181 175.622 175.800 0.005 0.000 1.109 95 F CA -0.865 57.071 58.000 -0.107 0.000 1.031 95 F CB 0.664 39.475 39.000 -0.315 0.000 1.234 95 F HN 0.341 nan 8.300 nan 0.000 0.445 96 N N 5.321 124.104 118.700 0.139 0.000 2.458 96 N HA -0.058 4.682 4.740 0.000 0.000 0.258 96 N C -0.253 175.589 175.510 0.553 0.000 1.219 96 N CA 0.924 54.112 53.050 0.231 0.000 0.902 96 N CB 0.419 38.942 38.487 0.060 0.000 1.076 96 N HN 0.688 nan 8.380 nan 0.000 0.455 97 D N 1.290 121.945 120.400 0.424 0.000 2.701 97 D HA -0.264 4.376 4.640 0.000 0.000 0.235 97 D C 0.817 177.514 176.300 0.661 0.000 1.155 97 D CA 0.560 54.858 54.000 0.498 0.000 0.649 97 D CB -0.921 40.138 40.800 0.431 0.000 1.050 97 D HN 0.609 nan 8.370 nan 0.000 0.425 98 Y N 0.864 121.353 120.300 0.315 0.000 2.128 98 Y HA -0.215 4.336 4.550 0.000 0.000 0.284 98 Y C 2.071 177.934 175.900 -0.062 0.000 1.154 98 Y CA 2.248 60.345 58.100 -0.005 0.000 1.149 98 Y CB 0.034 38.432 38.460 -0.104 0.000 0.976 98 Y HN -0.001 nan 8.280 nan 0.000 0.505 99 E N 0.079 120.272 120.200 -0.012 0.000 2.153 99 E HA -0.155 4.195 4.350 0.000 0.000 0.194 99 E C 2.107 178.697 176.600 -0.017 0.000 0.988 99 E CA 1.397 57.731 56.400 -0.109 0.000 0.811 99 E CB -0.201 29.493 29.700 -0.010 0.000 0.746 99 E HN 0.462 nan 8.360 nan 0.000 0.466 100 E N 0.001 120.284 120.200 0.140 0.000 2.107 100 E HA -0.123 4.227 4.350 0.000 0.000 0.191 100 E C 2.065 178.777 176.600 0.186 0.000 0.982 100 E CA 0.450 57.000 56.400 0.249 0.000 0.809 100 E CB -0.169 29.770 29.700 0.398 0.000 0.756 100 E HN 0.198 nan 8.360 nan 0.000 0.459 101 L N 1.697 122.900 121.223 -0.034 0.000 2.093 101 L HA -0.135 4.205 4.340 0.000 0.000 0.208 101 L C 1.932 178.566 176.870 -0.392 0.000 1.085 101 L CA 1.785 56.257 54.840 -0.614 0.000 0.755 101 L CB -0.203 41.160 42.059 -1.160 0.000 0.904 101 L HN -0.100 nan 8.230 nan 0.000 0.435 102 K N -1.425 118.740 120.400 -0.391 0.000 2.097 102 K HA -0.235 4.086 4.320 0.000 0.000 0.206 102 K C 2.165 178.660 176.600 -0.175 0.000 1.049 102 K CA 1.531 57.604 56.287 -0.357 0.000 0.933 102 K CB -0.403 31.816 32.500 -0.469 0.000 0.717 102 K HN 0.467 nan 8.250 nan 0.000 0.442 103 H N 0.977 119.961 119.070 -0.143 0.000 2.389 103 H HA -0.089 4.468 4.556 0.000 0.000 0.299 103 H C 1.910 177.227 175.328 -0.018 0.000 1.081 103 H CA 1.223 57.236 56.048 -0.058 0.000 1.345 103 H CB -0.054 29.702 29.762 -0.010 0.000 1.393 103 H HN 0.056 nan 8.280 nan 0.000 0.520 104 L N 0.052 121.260 121.223 -0.026 0.000 2.046 104 L HA -0.120 4.220 4.340 0.000 0.000 0.208 104 L C 2.206 179.056 176.870 -0.033 0.000 1.077 104 L CA 1.471 56.312 54.840 0.002 0.000 0.747 104 L CB -0.778 41.329 42.059 0.080 0.000 0.896 104 L HN 0.412 nan 8.230 nan 0.000 0.432 105 L N -0.466 120.709 121.223 -0.080 0.000 2.043 105 L HA -0.269 4.071 4.340 0.000 0.000 0.212 105 L C 2.689 179.523 176.870 -0.061 0.000 1.075 105 L CA 1.729 56.504 54.840 -0.108 0.000 0.752 105 L CB -0.634 41.298 42.059 -0.213 0.000 0.891 105 L HN 0.619 nan 8.230 nan 0.000 0.432 106 S N -1.381 114.239 115.700 -0.132 0.000 2.493 106 S HA -0.142 4.328 4.470 0.000 0.000 0.243 106 S C 1.553 176.107 174.600 -0.077 0.000 0.991 106 S CA 1.123 59.253 58.200 -0.116 0.000 0.957 106 S CB -0.405 62.674 63.200 -0.202 0.000 0.756 106 S HN 0.538 nan 8.310 nan 0.000 0.521 107 S N -0.811 114.846 115.700 -0.072 0.000 2.664 107 S HA 0.395 4.866 4.470 0.000 0.000 0.245 107 S C 0.116 174.732 174.600 0.027 0.000 1.019 107 S CA -0.228 57.956 58.200 -0.027 0.000 0.996 107 S CB 0.306 63.481 63.200 -0.042 0.000 0.878 107 S HN 0.401 nan 8.310 nan 0.000 0.493 108 T N 0.658 115.246 114.554 0.056 0.000 2.896 108 T HA 0.549 4.899 4.350 0.000 0.000 0.297 108 T C -0.482 174.164 174.700 -0.090 0.000 1.108 108 T CA -0.609 61.511 62.100 0.033 0.000 1.004 108 T CB 1.570 70.515 68.868 0.129 0.000 1.159 108 T HN 0.211 nan 8.240 nan 0.000 0.499 109 N N 0.407 118.878 118.700 -0.381 0.000 2.171 109 N HA 0.251 4.991 4.740 0.000 0.000 0.212 109 N C -0.627 173.909 175.510 -1.624 0.000 1.184 109 N CA -0.275 52.170 53.050 -1.009 0.000 0.888 109 N CB 0.550 38.710 38.487 -0.546 0.000 1.038 109 N HN 0.587 nan 8.380 nan 0.000 0.517 110 H N -0.547 117.864 119.070 -1.097 0.000 3.123 110 H HA 0.206 4.762 4.556 0.000 0.000 0.346 110 H C -1.714 173.690 175.328 0.126 0.000 1.138 110 H CA -0.637 54.982 56.048 -0.715 0.000 1.273 110 H CB 0.888 30.451 29.762 -0.332 0.000 1.926 110 H HN -0.167 nan 8.280 nan 0.000 0.524 111 F N 3.143 123.200 119.950 0.177 0.000 2.366 111 F HA 0.191 4.718 4.527 0.000 0.000 0.366 111 F C 0.175 176.024 175.800 0.081 0.000 1.096 111 F CA -0.699 57.441 58.000 0.233 0.000 1.060 111 F CB 1.468 40.739 39.000 0.452 0.000 1.282 111 F HN 0.517 nan 8.300 nan 0.000 0.450 112 E N 3.978 124.152 120.200 -0.043 0.000 2.130 112 E HA 0.143 4.493 4.350 0.000 0.000 0.284 112 E C -0.412 176.214 176.600 0.043 0.000 1.018 112 E CA -0.501 55.843 56.400 -0.093 0.000 0.817 112 E CB 0.800 30.394 29.700 -0.175 0.000 1.078 112 E HN 0.469 nan 8.360 nan 0.000 0.396 113 K N 5.456 125.882 120.400 0.043 0.000 2.322 113 K HA 0.271 4.591 4.320 0.000 0.000 0.283 113 K C -0.299 176.275 176.600 -0.043 0.000 1.042 113 K CA -0.258 55.923 56.287 -0.176 0.000 0.958 113 K CB 0.427 32.764 32.500 -0.271 0.000 0.984 113 K HN 0.540 nan 8.250 nan 0.000 0.473 114 I N 0.000 120.546 120.570 -0.040 0.000 2.865 114 I HA 0.462 4.632 4.170 0.000 0.000 0.302 114 I C -0.975 175.140 176.117 -0.003 0.000 1.140 114 I CA -1.239 60.082 61.300 0.035 0.000 1.021 114 I CB 2.109 40.107 38.000 -0.003 0.000 1.233 114 I HN 0.498 nan 8.210 nan 0.000 0.427 115 R N 4.790 125.231 120.500 -0.099 0.000 2.220 115 R HA 0.437 4.777 4.340 0.000 0.000 0.340 115 R C 0.725 176.847 176.300 -0.297 0.000 1.076 115 R CA -0.240 55.600 56.100 -0.433 0.000 0.920 115 R CB 0.607 30.607 30.300 -0.499 0.000 1.062 115 R HN 0.925 nan 8.270 nan 0.000 0.469 116 I N 1.739 122.095 120.570 -0.357 0.000 3.228 116 I HA 0.227 4.397 4.170 0.000 0.000 0.279 116 I C 0.134 176.094 176.117 -0.262 0.000 1.221 116 I CA 0.388 61.440 61.300 -0.412 0.000 1.458 116 I CB 0.438 37.889 38.000 -0.916 0.000 1.105 116 I HN 0.359 nan 8.210 nan 0.000 0.445 117 I N 2.907 123.326 120.570 -0.252 0.000 2.595 117 I HA 0.397 4.567 4.170 0.000 0.000 0.276 117 I C -2.618 173.368 176.117 -0.218 0.000 1.109 117 I CA -1.746 59.434 61.300 -0.200 0.000 1.084 117 I CB 1.428 39.352 38.000 -0.127 0.000 1.206 117 I HN -0.187 nan 8.210 nan 0.000 0.486 118 P HA -0.004 nan 4.420 nan 0.000 0.263 118 P C 0.692 177.903 177.300 -0.148 0.000 1.175 118 P CA 0.132 63.120 63.100 -0.186 0.000 0.761 118 P CB 0.674 32.277 31.700 -0.162 0.000 0.794 119 R N 2.705 123.195 120.500 -0.017 0.000 2.189 119 R HA -0.111 4.229 4.340 0.000 0.000 0.223 119 R C 1.608 178.000 176.300 0.153 0.000 1.092 119 R CA 1.781 57.979 56.100 0.163 0.000 0.989 119 R CB -0.246 30.140 30.300 0.143 0.000 0.876 119 R HN 0.576 nan 8.270 nan 0.000 0.457 120 S N -1.088 114.622 115.700 0.017 0.000 2.603 120 S HA -0.039 4.431 4.470 0.000 0.000 0.220 120 S C 1.610 176.167 174.600 -0.072 0.000 0.967 120 S CA 0.694 58.898 58.200 0.006 0.000 0.920 120 S CB 0.398 63.591 63.200 -0.010 0.000 0.773 120 S HN 0.241 nan 8.310 nan 0.000 0.529 121 S N 0.201 115.758 115.700 -0.239 0.000 2.561 121 S HA 0.118 4.588 4.470 0.000 0.000 0.225 121 S C -0.290 174.025 174.600 -0.474 0.000 0.977 121 S CA -0.588 57.369 58.200 -0.406 0.000 0.926 121 S CB -0.367 62.485 63.200 -0.581 0.000 0.769 121 S HN 0.721 nan 8.310 nan 0.000 0.533 122 W N 2.656 123.945 121.300 -0.017 0.000 2.228 122 W HA 0.379 5.039 4.660 0.000 0.000 0.364 122 W C 1.463 177.999 176.519 0.027 0.000 0.917 122 W CA -0.525 56.818 57.345 -0.003 0.000 1.513 122 W CB 0.307 29.752 29.460 -0.024 0.000 1.494 122 W HN 0.275 nan 8.180 nan 0.000 0.346 123 S N 0.278 116.084 115.700 0.175 0.000 2.446 123 S HA -0.109 4.361 4.470 0.000 0.000 0.225 123 S C 1.099 175.771 174.600 0.120 0.000 1.016 123 S CA 0.661 58.929 58.200 0.114 0.000 0.943 123 S CB -0.019 63.211 63.200 0.051 0.000 0.786 123 S HN 0.428 nan 8.310 nan 0.000 0.508 124 N N 1.314 120.126 118.700 0.186 0.000 2.251 124 N HA 0.261 5.002 4.740 0.000 0.000 0.217 124 N C -0.982 174.453 175.510 -0.124 0.000 1.124 124 N CA 0.121 53.204 53.050 0.055 0.000 0.843 124 N CB 0.291 38.797 38.487 0.031 0.000 1.024 124 N HN 0.556 nan 8.380 nan 0.000 0.501 125 H N -1.145 117.927 119.070 0.004 0.000 2.961 125 H HA 0.227 4.783 4.556 0.000 0.000 0.371 125 H C -1.004 174.298 175.328 -0.044 0.000 1.190 125 H CA -0.825 55.169 56.048 -0.091 0.000 1.138 125 H CB 1.383 31.016 29.762 -0.216 0.000 1.816 125 H HN -0.160 nan 8.280 nan 0.000 0.551 126 D N 1.076 121.494 120.400 0.030 0.000 2.325 126 D HA 0.308 4.949 4.640 0.000 0.000 0.251 126 D C -0.041 176.234 176.300 -0.041 0.000 1.196 126 D CA -0.077 53.916 54.000 -0.013 0.000 0.866 126 D CB 0.891 41.655 40.800 -0.059 0.000 1.101 126 D HN 0.662 nan 8.370 nan 0.000 0.476 127 A N 2.794 125.607 122.820 -0.011 0.000 2.535 127 A HA 0.230 4.550 4.320 0.000 0.000 0.273 127 A C 1.142 178.715 177.584 -0.020 0.000 1.267 127 A CA -0.267 51.749 52.037 -0.035 0.000 0.940 127 A CB 0.431 19.479 19.000 0.081 0.000 1.101 127 A HN 0.411 nan 8.150 nan 0.000 0.521 128 S N -1.111 114.563 115.700 -0.044 0.000 2.593 128 S HA 0.046 4.516 4.470 0.000 0.000 0.235 128 S C 1.463 176.008 174.600 -0.092 0.000 1.059 128 S CA 0.534 58.710 58.200 -0.039 0.000 0.953 128 S CB 0.386 63.577 63.200 -0.015 0.000 0.897 128 S HN 0.441 nan 8.310 nan 0.000 0.507 129 S N 1.536 117.143 115.700 -0.155 0.000 2.558 129 S HA 0.139 4.609 4.470 0.000 0.000 0.217 129 S C 1.341 175.704 174.600 -0.394 0.000 0.975 129 S CA 0.095 58.159 58.200 -0.227 0.000 0.912 129 S CB 0.031 63.093 63.200 -0.230 0.000 0.776 129 S HN 0.538 nan 8.310 nan 0.000 0.526 130 G N 2.829 111.375 108.800 -0.424 0.000 3.003 130 G HA2 0.388 4.348 3.960 0.000 0.000 0.266 130 G HA3 0.388 4.348 3.960 0.000 0.000 0.266 130 G C 0.078 174.683 174.900 -0.492 0.000 0.755 130 G CA -0.073 44.607 45.100 -0.700 0.000 2.061 130 G HN 0.353 nan 8.290 nan 0.000 0.599 131 V N -1.717 117.933 119.914 -0.440 0.000 3.141 131 V HA 0.958 5.078 4.120 0.000 0.000 0.312 131 V C -0.401 175.705 176.094 0.020 0.000 1.157 131 V CA -1.126 61.124 62.300 -0.082 0.000 1.041 131 V CB 1.968 33.789 31.823 -0.003 0.000 1.071 131 V HN 0.377 nan 8.190 nan 0.000 0.441 132 S N -0.326 115.522 115.700 0.247 0.000 2.537 132 S HA 0.471 4.941 4.470 0.000 0.000 0.270 132 S C 0.739 175.474 174.600 0.225 0.000 1.142 132 S CA 0.128 58.515 58.200 0.311 0.000 0.870 132 S CB 1.922 65.516 63.200 0.657 0.000 1.112 132 S HN 2.058 nan 8.310 nan 0.000 0.466 133 S N 2.700 118.497 115.700 0.161 0.000 2.507 133 S HA 0.028 4.498 4.470 0.000 0.000 0.235 133 S C 1.653 176.314 174.600 0.101 0.000 0.988 133 S CA 0.754 59.017 58.200 0.105 0.000 0.944 133 S CB -0.403 62.840 63.200 0.071 0.000 0.762 133 S HN 0.994 nan 8.310 nan 0.000 0.526 134 A N -0.074 122.830 122.820 0.140 0.000 2.119 134 A HA 0.229 4.549 4.320 0.000 0.000 0.216 134 A C 1.186 178.811 177.584 0.069 0.000 1.152 134 A CA 0.488 52.577 52.037 0.086 0.000 0.708 134 A CB -0.559 18.472 19.000 0.053 0.000 0.805 134 A HN 0.652 nan 8.150 nan 0.000 0.460 135 c N 1.503 120.162 118.600 0.099 0.000 3.273 135 c HA 0.363 4.933 4.570 0.000 0.000 0.227 135 c C -2.506 171.629 174.090 0.076 0.000 1.409 135 c CA -1.676 54.661 56.329 0.015 0.000 1.516 135 c CB -0.071 42.387 42.510 -0.088 0.000 1.853 135 c HN 0.408 nan 8.230 nan 0.000 0.472 136 P HA 0.189 nan 4.420 nan 0.000 0.274 136 P C -1.202 176.201 177.300 0.172 0.000 1.231 136 P CA 0.293 63.455 63.100 0.103 0.000 0.790 136 P CB 1.308 33.044 31.700 0.060 0.000 0.951 137 Y N 1.375 121.686 120.300 0.018 0.000 2.436 137 Y HA 0.222 4.772 4.550 0.000 0.000 0.327 137 Y C -0.105 175.803 175.900 0.014 0.000 1.138 137 Y CA -0.579 57.530 58.100 0.014 0.000 1.042 137 Y CB 0.875 39.346 38.460 0.020 0.000 1.302 137 Y HN 0.405 nan 8.280 nan 0.000 0.439 138 N N 3.986 122.262 118.700 -0.707 0.000 2.714 138 N HA -0.189 4.551 4.740 0.000 0.000 0.252 138 N C 0.958 176.356 175.510 -0.186 0.000 1.014 138 N CA 2.023 54.792 53.050 -0.469 0.000 0.735 138 N CB -1.078 37.122 38.487 -0.479 0.000 0.924 138 N HN 1.533 nan 8.380 nan 0.000 0.540 139 G N -1.230 107.496 108.800 -0.124 0.000 2.189 139 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 139 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 139 G C 0.136 175.025 174.900 -0.017 0.000 0.975 139 G CA 1.007 46.074 45.100 -0.055 0.000 0.644 139 G HN 0.856 nan 8.290 nan 0.000 0.537 140 R N -0.791 119.712 120.500 0.004 0.000 2.888 140 R HA 0.737 5.077 4.340 0.000 0.000 0.266 140 R C -0.306 176.038 176.300 0.073 0.000 1.020 140 R CA -0.596 55.525 56.100 0.036 0.000 0.963 140 R CB 0.852 31.174 30.300 0.036 0.000 1.197 140 R HN 0.072 nan 8.270 nan 0.000 0.481 141 S N 0.831 116.572 115.700 0.068 0.000 2.537 141 S HA 0.141 4.611 4.470 0.000 0.000 0.286 141 S C -0.214 174.459 174.600 0.122 0.000 1.299 141 S CA -0.069 58.187 58.200 0.093 0.000 1.067 141 S CB 0.864 64.105 63.200 0.068 0.000 0.864 141 S HN 0.575 nan 8.310 nan 0.000 0.494 142 S N 1.308 117.106 115.700 0.163 0.000 3.331 142 S HA 0.907 5.377 4.470 0.000 0.000 0.316 142 S C -1.710 173.071 174.600 0.301 0.000 1.104 142 S CA -0.546 57.768 58.200 0.190 0.000 0.977 142 S CB 0.747 64.054 63.200 0.178 0.000 1.370 142 S HN 0.555 nan 8.310 nan 0.000 0.731 143 F N -0.116 119.839 119.950 0.008 0.000 2.842 143 F HA 0.484 5.011 4.527 0.000 0.000 0.319 143 F C -1.806 173.961 175.800 -0.056 0.000 1.159 143 F CA -1.381 56.599 58.000 -0.033 0.000 0.902 143 F CB 0.400 39.482 39.000 0.136 0.000 1.311 143 F HN 0.593 nan 8.300 nan 0.000 0.453 144 F N 3.870 123.419 119.950 -0.668 0.000 2.623 144 F HA 0.139 4.666 4.527 0.000 0.000 0.386 144 F C 1.623 177.373 175.800 -0.083 0.000 1.068 144 F CA 0.440 58.202 58.000 -0.397 0.000 1.265 144 F CB 0.345 38.992 39.000 -0.588 0.000 1.026 144 F HN 0.342 nan 8.300 nan 0.000 0.568 145 R N 1.470 122.044 120.500 0.123 0.000 2.193 145 R HA -0.046 4.294 4.340 0.000 0.000 0.213 145 R C 1.151 177.559 176.300 0.180 0.000 1.055 145 R CA 0.704 56.878 56.100 0.124 0.000 0.995 145 R CB -0.129 30.186 30.300 0.024 0.000 0.893 145 R HN 0.580 nan 8.270 nan 0.000 0.459 146 N N 0.697 119.491 118.700 0.157 0.000 2.467 146 N HA -0.019 4.721 4.740 0.000 0.000 0.184 146 N C 0.507 176.135 175.510 0.195 0.000 1.106 146 N CA 0.528 53.706 53.050 0.213 0.000 0.892 146 N CB 0.542 39.104 38.487 0.126 0.000 0.969 146 N HN 0.065 nan 8.380 nan 0.000 0.454 147 V N -2.908 117.114 119.914 0.181 0.000 3.074 147 V HA 0.694 4.814 4.120 0.000 0.000 0.314 147 V C -0.220 176.019 176.094 0.241 0.000 1.117 147 V CA -0.996 61.401 62.300 0.162 0.000 1.014 147 V CB 2.248 34.155 31.823 0.140 0.000 1.057 147 V HN -0.283 nan 8.190 nan 0.000 0.438 148 V N 1.408 121.390 119.914 0.112 0.000 2.444 148 V HA 0.343 4.463 4.120 0.000 0.000 0.294 148 V C -0.941 175.157 176.094 0.006 0.000 1.022 148 V CA -0.263 62.079 62.300 0.070 0.000 0.850 148 V CB 1.655 33.435 31.823 -0.071 0.000 0.992 148 V HN 1.010 nan 8.190 nan 0.000 0.426 149 W N 7.207 128.374 121.300 -0.221 0.000 2.365 149 W HA 0.497 5.158 4.660 0.000 0.000 0.371 149 W C -0.493 175.854 176.519 -0.287 0.000 1.006 149 W CA -1.593 55.529 57.345 -0.372 0.000 1.528 149 W CB 0.039 28.970 29.460 -0.882 0.000 1.497 149 W HN 0.464 nan 8.180 nan 0.000 0.367 150 L N 7.118 128.370 121.223 0.049 0.000 2.416 150 L HA 0.138 4.478 4.340 0.000 0.000 0.272 150 L C 0.492 177.477 176.870 0.192 0.000 1.161 150 L CA -0.185 54.623 54.840 -0.054 0.000 0.845 150 L CB 0.276 42.166 42.059 -0.282 0.000 1.119 150 L HN 0.082 nan 8.230 nan 0.000 0.464 151 I N 2.412 123.012 120.570 0.051 0.000 2.910 151 I HA 0.303 4.474 4.170 0.000 0.000 0.310 151 I C 0.157 176.365 176.117 0.151 0.000 1.043 151 I CA -0.907 60.429 61.300 0.060 0.000 1.053 151 I CB 1.956 39.836 38.000 -0.200 0.000 1.242 151 I HN 0.600 nan 8.210 nan 0.000 0.452 152 K N 2.721 123.235 120.400 0.190 0.000 2.230 152 K HA 0.270 4.591 4.320 0.000 0.000 0.253 152 K C -0.495 176.090 176.600 -0.025 0.000 1.008 152 K CA -0.377 55.995 56.287 0.141 0.000 0.910 152 K CB 1.161 33.755 32.500 0.155 0.000 0.994 152 K HN 0.526 nan 8.250 nan 0.000 0.495 153 K N 1.215 121.561 120.400 -0.090 0.000 2.427 153 K HA 0.112 4.432 4.320 0.000 0.000 0.252 153 K C -0.939 175.619 176.600 -0.070 0.000 0.931 153 K CA -0.598 55.638 56.287 -0.084 0.000 0.793 153 K CB 0.968 33.405 32.500 -0.104 0.000 1.211 153 K HN 0.815 nan 8.250 nan 0.000 0.426 154 N N 3.757 122.428 118.700 -0.047 0.000 2.725 154 N HA -0.229 4.511 4.740 0.000 0.000 0.251 154 N C -0.995 174.499 175.510 -0.028 0.000 1.031 154 N CA 1.085 54.114 53.050 -0.035 0.000 0.720 154 N CB -1.098 37.368 38.487 -0.035 0.000 0.930 154 N HN 0.933 nan 8.380 nan 0.000 0.543 155 N N -2.449 116.237 118.700 -0.023 0.000 2.735 155 N HA -0.227 4.513 4.740 0.000 0.000 0.248 155 N C -0.204 175.310 175.510 0.006 0.000 1.083 155 N CA 1.417 54.462 53.050 -0.008 0.000 0.703 155 N CB -0.925 37.557 38.487 -0.007 0.000 1.005 155 N HN 0.757 nan 8.380 nan 0.000 0.550 156 A N -0.209 122.613 122.820 0.002 0.000 2.606 156 A HA 0.653 4.973 4.320 0.000 0.000 0.293 156 A C -1.498 176.100 177.584 0.024 0.000 1.082 156 A CA -0.547 51.500 52.037 0.018 0.000 0.685 156 A CB 1.434 20.422 19.000 -0.020 0.000 1.284 156 A HN 0.238 nan 8.150 nan 0.000 0.408 157 Y N 2.245 122.503 120.300 -0.069 0.000 2.535 157 Y HA 0.387 4.937 4.550 0.000 0.000 0.351 157 Y C -2.456 173.435 175.900 -0.014 0.000 1.050 157 Y CA -1.904 56.152 58.100 -0.073 0.000 1.168 157 Y CB 1.311 39.825 38.460 0.090 0.000 1.116 157 Y HN 0.538 nan 8.280 nan 0.000 0.654 158 P HA -0.010 nan 4.420 nan 0.000 0.266 158 P C -0.094 177.348 177.300 0.236 0.000 1.195 158 P CA 0.302 63.446 63.100 0.072 0.000 0.768 158 P CB 0.957 32.659 31.700 0.003 0.000 0.838 159 T N 3.538 118.219 114.554 0.213 0.000 2.905 159 T HA 0.084 4.434 4.350 0.000 0.000 0.299 159 T C 0.828 175.644 174.700 0.193 0.000 1.024 159 T CA 0.383 62.606 62.100 0.205 0.000 1.151 159 T CB -0.267 68.688 68.868 0.145 0.000 0.987 159 T HN 0.219 nan 8.240 nan 0.000 0.535 160 I N 3.448 124.114 120.570 0.159 0.000 2.396 160 I HA 0.324 4.494 4.170 0.000 0.000 0.292 160 I C 0.617 176.799 176.117 0.108 0.000 0.999 160 I CA -0.337 61.041 61.300 0.130 0.000 1.310 160 I CB 0.995 39.050 38.000 0.091 0.000 1.404 160 I HN 0.415 nan 8.210 nan 0.000 0.496 161 K N 6.435 126.910 120.400 0.125 0.000 2.664 161 K HA 0.448 4.768 4.320 0.000 0.000 0.234 161 K C -1.181 175.484 176.600 0.107 0.000 0.980 161 K CA -0.845 55.500 56.287 0.096 0.000 0.996 161 K CB 1.367 33.908 32.500 0.069 0.000 1.190 161 K HN 0.372 nan 8.250 nan 0.000 0.479 162 R N 0.719 121.314 120.500 0.158 0.000 2.686 162 R HA 0.488 4.829 4.340 0.000 0.000 0.286 162 R C -0.816 175.593 176.300 0.182 0.000 0.969 162 R CA -0.836 55.365 56.100 0.169 0.000 0.898 162 R CB 2.050 32.498 30.300 0.246 0.000 1.183 162 R HN 0.452 nan 8.270 nan 0.000 0.456 163 S N 1.387 117.164 115.700 0.127 0.000 2.536 163 S HA 0.622 5.092 4.470 0.000 0.000 0.287 163 S C -1.883 172.804 174.600 0.146 0.000 1.101 163 S CA -0.600 57.656 58.200 0.094 0.000 0.950 163 S CB 0.983 64.190 63.200 0.011 0.000 1.056 163 S HN 0.486 nan 8.310 nan 0.000 0.481 164 Y N 4.404 124.719 120.300 0.024 0.000 2.373 164 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 164 Y C -0.831 175.068 175.900 -0.002 0.000 0.979 164 Y CA -0.811 57.303 58.100 0.024 0.000 1.080 164 Y CB 1.314 39.818 38.460 0.073 0.000 1.190 164 Y HN 0.672 nan 8.280 nan 0.000 0.446 165 N N 4.784 122.940 118.700 -0.906 0.000 2.408 165 N HA 0.108 4.848 4.740 0.000 0.000 0.280 165 N C -1.237 173.729 175.510 -0.907 0.000 1.002 165 N CA -0.271 52.387 53.050 -0.654 0.000 0.907 165 N CB 0.991 39.264 38.487 -0.357 0.000 1.161 165 N HN 0.811 nan 8.380 nan 0.000 0.488 166 N N 2.458 120.906 118.700 -0.420 0.000 2.549 166 N HA -0.019 4.721 4.740 0.000 0.000 0.267 166 N C 0.544 175.997 175.510 -0.096 0.000 1.182 166 N CA -0.008 52.960 53.050 -0.136 0.000 1.019 166 N CB -0.029 38.501 38.487 0.071 0.000 1.380 166 N HN 0.534 nan 8.380 nan 0.000 0.505 167 T N -0.928 113.561 114.554 -0.108 0.000 3.252 167 T HA 0.158 4.509 4.350 0.000 0.000 0.250 167 T C 0.427 175.127 174.700 0.001 0.000 1.123 167 T CA -0.304 61.763 62.100 -0.055 0.000 1.006 167 T CB -0.301 68.529 68.868 -0.064 0.000 0.992 167 T HN 0.236 nan 8.240 nan 0.000 0.547 168 N N 1.345 120.065 118.700 0.033 0.000 2.478 168 N HA 0.255 4.995 4.740 0.000 0.000 0.275 168 N C 0.789 176.321 175.510 0.036 0.000 1.221 168 N CA -0.588 52.489 53.050 0.045 0.000 0.979 168 N CB 1.215 39.745 38.487 0.071 0.000 1.202 168 N HN 0.282 nan 8.380 nan 0.000 0.564 169 Q N 0.061 119.882 119.800 0.035 0.000 2.354 169 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 169 Q C -0.437 175.586 176.000 0.039 0.000 0.933 169 Q CA 0.810 56.632 55.803 0.032 0.000 0.901 169 Q CB 0.236 28.991 28.738 0.028 0.000 1.007 169 Q HN 0.528 nan 8.270 nan 0.000 0.495 170 E N 0.948 121.175 120.200 0.046 0.000 2.250 170 E HA 0.142 4.492 4.350 0.000 0.000 0.269 170 E C -0.897 175.741 176.600 0.063 0.000 1.018 170 E CA -0.554 55.878 56.400 0.053 0.000 0.873 170 E CB 0.671 30.400 29.700 0.049 0.000 1.134 170 E HN -0.060 nan 8.360 nan 0.000 0.403 171 D N 0.631 121.072 120.400 0.069 0.000 2.423 171 D HA 0.113 4.753 4.640 0.000 0.000 0.238 171 D C -0.729 175.617 176.300 0.075 0.000 1.142 171 D CA -0.056 53.993 54.000 0.082 0.000 0.884 171 D CB 0.545 41.402 40.800 0.095 0.000 1.199 171 D HN 0.073 nan 8.370 nan 0.000 0.438 172 L N 2.865 124.147 121.223 0.098 0.000 2.325 172 L HA 0.309 4.649 4.340 0.000 0.000 0.281 172 L C -1.128 175.809 176.870 0.112 0.000 1.004 172 L CA -0.860 54.036 54.840 0.093 0.000 0.823 172 L CB 1.572 43.718 42.059 0.145 0.000 1.236 172 L HN 0.225 nan 8.230 nan 0.000 0.415 173 L N 6.601 127.852 121.223 0.046 0.000 2.278 173 L HA 0.536 4.876 4.340 0.000 0.000 0.287 173 L C -0.839 176.153 176.870 0.204 0.000 1.072 173 L CA 0.470 55.369 54.840 0.098 0.000 0.819 173 L CB 0.206 42.165 42.059 -0.167 0.000 1.176 173 L HN 0.478 nan 8.230 nan 0.000 0.435 174 I N 6.265 127.037 120.570 0.337 0.000 2.404 174 I HA 0.390 4.561 4.170 0.000 0.000 0.293 174 I C -0.759 175.705 176.117 0.578 0.000 0.992 174 I CA -0.665 60.879 61.300 0.407 0.000 1.149 174 I CB 1.659 39.910 38.000 0.419 0.000 1.315 174 I HN 0.523 nan 8.210 nan 0.000 0.446 175 L N 5.825 127.341 121.223 0.488 0.000 2.362 175 L HA 0.668 5.008 4.340 0.000 0.000 0.271 175 L C -0.985 176.193 176.870 0.514 0.000 1.002 175 L CA -0.480 54.602 54.840 0.404 0.000 0.818 175 L CB 1.714 43.870 42.059 0.162 0.000 1.298 175 L HN 0.736 nan 8.230 nan 0.000 0.420 176 W N 1.461 122.908 121.300 0.244 0.000 2.923 176 W HA 0.892 5.552 4.660 0.000 0.000 0.373 176 W C -0.801 175.911 176.519 0.321 0.000 1.205 176 W CA -0.686 56.788 57.345 0.215 0.000 1.180 176 W CB 1.045 30.663 29.460 0.263 0.000 1.477 176 W HN 0.658 nan 8.180 nan 0.000 0.581 177 G N 0.301 109.276 108.800 0.291 0.000 2.682 177 G HA2 0.677 4.638 3.960 0.000 0.000 0.303 177 G HA3 0.677 4.638 3.960 0.000 0.000 0.303 177 G C -2.396 172.569 174.900 0.108 0.000 1.341 177 G CA -0.837 44.215 45.100 -0.079 0.000 0.784 177 G HN 1.133 nan 8.290 nan 0.000 0.497 178 I N -0.662 119.808 120.570 -0.165 0.000 2.802 178 I HA 0.488 4.658 4.170 0.000 0.000 0.298 178 I C -1.175 174.687 176.117 -0.424 0.000 1.176 178 I CA -0.982 60.237 61.300 -0.136 0.000 1.025 178 I CB 2.501 40.514 38.000 0.021 0.000 1.243 178 I HN 0.712 nan 8.210 nan 0.000 0.424 179 H N 5.898 124.674 119.070 -0.490 0.000 2.458 179 H HA 0.386 4.942 4.556 0.000 0.000 0.330 179 H C -1.195 173.895 175.328 -0.397 0.000 1.111 179 H CA -0.711 55.059 56.048 -0.464 0.000 1.245 179 H CB 0.944 30.534 29.762 -0.287 0.000 1.456 179 H HN 0.545 nan 8.280 nan 0.000 0.488 180 H N 6.339 125.216 119.070 -0.321 0.000 2.690 180 H HA 0.214 4.770 4.556 0.000 0.000 0.280 180 H C -2.275 172.773 175.328 -0.467 0.000 1.138 180 H CA -2.083 53.789 56.048 -0.293 0.000 1.241 180 H CB 1.014 30.713 29.762 -0.105 0.000 1.394 180 H HN 0.557 nan 8.280 nan 0.000 0.489 181 P HA -0.051 nan 4.420 nan 0.000 0.274 181 P C 1.181 178.489 177.300 0.013 0.000 1.264 181 P CA -0.227 62.755 63.100 -0.195 0.000 0.795 181 P CB 0.999 32.690 31.700 -0.015 0.000 1.064 182 N N 0.232 118.983 118.700 0.085 0.000 2.356 182 N HA -0.005 4.735 4.740 0.000 0.000 0.178 182 N C -0.536 175.007 175.510 0.055 0.000 1.075 182 N CA 0.368 53.464 53.050 0.076 0.000 0.889 182 N CB -0.250 38.293 38.487 0.094 0.000 0.999 182 N HN 0.450 nan 8.380 nan 0.000 0.464 183 D N -2.816 117.618 120.400 0.057 0.000 2.755 183 D HA 0.381 5.021 4.640 0.000 0.000 0.277 183 D C 0.209 176.537 176.300 0.048 0.000 1.261 183 D CA -0.248 53.779 54.000 0.045 0.000 0.759 183 D CB 0.695 41.519 40.800 0.040 0.000 1.279 183 D HN -0.051 nan 8.370 nan 0.000 0.420 184 A N 0.459 123.303 122.820 0.039 0.000 1.917 184 A HA 0.083 4.403 4.320 0.000 0.000 0.219 184 A C 2.179 179.785 177.584 0.038 0.000 1.182 184 A CA 2.984 55.045 52.037 0.039 0.000 0.633 184 A CB -1.326 17.692 19.000 0.031 0.000 0.819 184 A HN 0.918 nan 8.150 nan 0.000 0.448 185 A N -0.653 122.186 122.820 0.032 0.000 1.933 185 A HA -0.199 4.121 4.320 0.000 0.000 0.218 185 A C 2.031 179.629 177.584 0.023 0.000 1.175 185 A CA 1.863 53.914 52.037 0.024 0.000 0.628 185 A CB -0.509 18.503 19.000 0.020 0.000 0.814 185 A HN 0.682 nan 8.150 nan 0.000 0.444 186 E N -0.930 119.294 120.200 0.041 0.000 2.072 186 E HA -0.266 4.085 4.350 0.000 0.000 0.191 186 E C 2.193 178.814 176.600 0.035 0.000 0.985 186 E CA 1.312 57.741 56.400 0.048 0.000 0.801 186 E CB -0.117 29.645 29.700 0.102 0.000 0.750 186 E HN 0.620 nan 8.360 nan 0.000 0.452 187 Q N 0.275 120.123 119.800 0.080 0.000 2.045 187 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 187 Q C 1.983 178.025 176.000 0.070 0.000 0.991 187 Q CA 2.941 58.830 55.803 0.144 0.000 0.851 187 Q CB -0.686 28.130 28.738 0.130 0.000 0.911 187 Q HN 0.234 nan 8.270 nan 0.000 0.418 188 T N 0.458 115.032 114.554 0.033 0.000 2.746 188 T HA -0.154 4.196 4.350 0.000 0.000 0.267 188 T C 1.607 176.286 174.700 -0.036 0.000 1.039 188 T CA 1.522 63.629 62.100 0.011 0.000 1.142 188 T CB -0.290 68.586 68.868 0.013 0.000 0.866 188 T HN 0.396 nan 8.240 nan 0.000 0.444 189 K N 0.664 121.027 120.400 -0.061 0.000 2.097 189 K HA 0.017 4.337 4.320 0.000 0.000 0.205 189 K C 2.048 178.537 176.600 -0.185 0.000 1.050 189 K CA 0.995 57.225 56.287 -0.095 0.000 0.938 189 K CB -0.124 32.330 32.500 -0.077 0.000 0.718 189 K HN 0.320 nan 8.250 nan 0.000 0.442 190 L N -0.961 120.062 121.223 -0.333 0.000 2.221 190 L HA -0.011 4.329 4.340 0.000 0.000 0.202 190 L C 1.356 177.835 176.870 -0.653 0.000 1.074 190 L CA 0.680 55.134 54.840 -0.643 0.000 0.795 190 L CB -0.047 41.371 42.059 -1.069 0.000 0.960 190 L HN 0.173 nan 8.230 nan 0.000 0.458 191 Y N -1.843 118.463 120.300 0.010 0.000 2.445 191 Y HA 0.158 4.708 4.550 0.000 0.000 0.247 191 Y C 1.689 177.570 175.900 -0.032 0.000 1.129 191 Y CA -0.122 57.935 58.100 -0.070 0.000 1.251 191 Y CB 0.544 38.815 38.460 -0.315 0.000 1.176 191 Y HN 0.039 nan 8.280 nan 0.000 0.522 192 Q N 0.287 120.132 119.800 0.075 0.000 2.645 192 Q HA -0.255 4.085 4.340 0.000 0.000 0.188 192 Q C -0.692 175.344 176.000 0.060 0.000 2.862 192 Q CA 2.007 57.848 55.803 0.064 0.000 0.227 192 Q CB -1.448 27.343 28.738 0.087 0.000 0.207 192 Q HN 0.461 nan 8.270 nan 0.000 0.418 193 N N 1.918 120.652 118.700 0.058 0.000 2.475 193 N HA 0.119 4.860 4.740 0.000 0.000 0.267 193 N C -1.845 173.680 175.510 0.025 0.000 1.169 193 N CA -0.038 53.031 53.050 0.032 0.000 0.947 193 N CB 0.880 39.373 38.487 0.010 0.000 1.061 193 N HN 0.414 nan 8.380 nan 0.000 0.466 194 P HA -0.045 nan 4.420 nan 0.000 0.220 194 P C -0.191 177.123 177.300 0.024 0.000 1.152 194 P CA 0.921 64.041 63.100 0.033 0.000 0.812 194 P CB 0.342 32.062 31.700 0.032 0.000 0.792 195 T N 1.406 115.974 114.554 0.023 0.000 2.821 195 T HA 0.447 4.797 4.350 0.000 0.000 0.307 195 T C 0.178 174.893 174.700 0.025 0.000 1.034 195 T CA -0.358 61.762 62.100 0.034 0.000 0.953 195 T CB 1.147 70.047 68.868 0.053 0.000 0.968 195 T HN 0.190 nan 8.240 nan 0.000 0.462 196 T N 0.411 114.959 114.554 -0.010 0.000 2.864 196 T HA 0.869 5.219 4.350 0.000 0.000 0.289 196 T C -1.242 173.439 174.700 -0.031 0.000 1.082 196 T CA -0.969 61.059 62.100 -0.120 0.000 1.009 196 T CB 1.755 70.448 68.868 -0.292 0.000 1.234 196 T HN 0.653 nan 8.240 nan 0.000 0.526 197 Y N -2.527 117.718 120.300 -0.092 0.000 2.750 197 Y HA 0.735 5.285 4.550 0.000 0.000 0.335 197 Y C -2.140 173.702 175.900 -0.097 0.000 1.252 197 Y CA -1.670 56.385 58.100 -0.075 0.000 1.064 197 Y CB 0.718 39.144 38.460 -0.057 0.000 1.321 197 Y HN 0.536 nan 8.280 nan 0.000 0.451 198 V N 2.610 122.585 119.914 0.102 0.000 2.462 198 V HA 0.541 4.661 4.120 0.000 0.000 0.288 198 V C -0.713 175.432 176.094 0.084 0.000 1.020 198 V CA -0.339 61.956 62.300 -0.008 0.000 0.857 198 V CB 1.245 33.092 31.823 0.039 0.000 1.013 198 V HN 0.947 nan 8.190 nan 0.000 0.431 199 S N 4.580 120.338 115.700 0.097 0.000 2.462 199 S HA 0.873 5.343 4.470 0.000 0.000 0.294 199 S C -0.748 173.766 174.600 -0.145 0.000 1.144 199 S CA -0.644 57.553 58.200 -0.005 0.000 1.088 199 S CB 1.906 65.107 63.200 0.001 0.000 1.009 199 S HN 0.409 nan 8.310 nan 0.000 0.484 200 V N 1.880 121.661 119.914 -0.222 0.000 2.709 200 V HA 0.901 5.021 4.120 0.000 0.000 0.308 200 V C 0.379 176.265 176.094 -0.346 0.000 1.062 200 V CA -0.418 61.609 62.300 -0.456 0.000 0.901 200 V CB 1.896 33.324 31.823 -0.658 0.000 1.003 200 V HN 1.239 nan 8.190 nan 0.000 0.425 201 G N 1.543 110.109 108.800 -0.390 0.000 2.741 201 G HA2 0.688 4.648 3.960 0.000 0.000 0.293 201 G HA3 0.688 4.648 3.960 0.000 0.000 0.293 201 G C -0.582 174.175 174.900 -0.239 0.000 1.457 201 G CA 0.129 45.078 45.100 -0.252 0.000 1.098 201 G HN 0.890 nan 8.290 nan 0.000 0.536 202 T N -1.585 112.867 114.554 -0.170 0.000 2.718 202 T HA 0.559 4.909 4.350 0.000 0.000 0.267 202 T C 1.476 176.125 174.700 -0.085 0.000 0.957 202 T CA 0.143 62.168 62.100 -0.125 0.000 1.025 202 T CB 1.267 70.079 68.868 -0.092 0.000 1.355 202 T HN 0.196 nan 8.240 nan 0.000 0.572 203 S N 0.454 116.119 115.700 -0.059 0.000 2.423 203 S HA -0.009 4.461 4.470 0.000 0.000 0.231 203 S C 1.977 176.554 174.600 -0.038 0.000 1.014 203 S CA 1.607 59.780 58.200 -0.045 0.000 0.965 203 S CB -0.628 62.553 63.200 -0.031 0.000 0.785 203 S HN 0.957 nan 8.310 nan 0.000 0.495 204 T N -1.560 112.973 114.554 -0.034 0.000 2.964 204 T HA 0.333 4.683 4.350 0.000 0.000 0.249 204 T C 0.275 174.954 174.700 -0.035 0.000 1.000 204 T CA -0.333 61.751 62.100 -0.027 0.000 0.992 204 T CB -0.211 68.650 68.868 -0.012 0.000 1.087 204 T HN 0.140 nan 8.240 nan 0.000 0.489 205 L N 3.084 124.279 121.223 -0.046 0.000 2.305 205 L HA 0.711 5.051 4.340 0.000 0.000 0.281 205 L C -0.902 175.922 176.870 -0.076 0.000 1.085 205 L CA -0.431 54.377 54.840 -0.052 0.000 0.813 205 L CB 0.990 43.022 42.059 -0.044 0.000 1.157 205 L HN 0.266 nan 8.230 nan 0.000 0.436 206 N N 4.113 122.774 118.700 -0.066 0.000 2.480 206 N HA 0.486 5.226 4.740 0.000 0.000 0.289 206 N C -1.738 173.730 175.510 -0.070 0.000 1.073 206 N CA -0.486 52.518 53.050 -0.077 0.000 0.885 206 N CB 1.188 39.636 38.487 -0.065 0.000 1.421 206 N HN 0.745 nan 8.380 nan 0.000 0.503 207 Q N 2.718 122.467 119.800 -0.086 0.000 2.426 207 Q HA 0.426 4.766 4.340 0.000 0.000 0.278 207 Q C -1.839 174.110 176.000 -0.085 0.000 1.007 207 Q CA -0.772 54.984 55.803 -0.078 0.000 0.850 207 Q CB 1.676 30.372 28.738 -0.070 0.000 1.427 207 Q HN 0.593 nan 8.270 nan 0.000 0.391 208 R N 2.320 122.779 120.500 -0.069 0.000 2.539 208 R HA 0.435 4.775 4.340 0.000 0.000 0.295 208 R C -1.618 174.677 176.300 -0.008 0.000 1.138 208 R CA -0.135 55.941 56.100 -0.040 0.000 0.936 208 R CB 1.764 32.016 30.300 -0.080 0.000 1.182 208 R HN 0.710 nan 8.270 nan 0.000 0.459 209 S N 2.021 117.731 115.700 0.015 0.000 2.541 209 S HA 0.435 4.905 4.470 0.000 0.000 0.283 209 S C -0.810 173.858 174.600 0.113 0.000 1.196 209 S CA -0.616 57.620 58.200 0.059 0.000 1.062 209 S CB 2.105 65.337 63.200 0.052 0.000 1.009 209 S HN 0.392 nan 8.310 nan 0.000 0.502 210 V N 3.589 123.578 119.914 0.125 0.000 2.769 210 V HA 0.569 4.689 4.120 0.000 0.000 0.312 210 V C -2.621 173.555 176.094 0.137 0.000 1.061 210 V CA -2.467 59.902 62.300 0.114 0.000 0.931 210 V CB 1.997 33.878 31.823 0.096 0.000 1.010 210 V HN 0.636 nan 8.190 nan 0.000 0.433 211 P HA 0.302 nan 4.420 nan 0.000 0.275 211 P C -1.135 176.279 177.300 0.191 0.000 1.227 211 P CA -0.031 63.150 63.100 0.136 0.000 0.781 211 P CB 0.350 32.037 31.700 -0.022 0.000 0.906 212 E N 2.494 122.885 120.200 0.319 0.000 2.561 212 E HA 0.223 4.573 4.350 0.000 0.000 0.225 212 E C -0.205 176.420 176.600 0.041 0.000 1.035 212 E CA -0.328 56.105 56.400 0.055 0.000 0.904 212 E CB 0.047 29.654 29.700 -0.154 0.000 1.291 212 E HN 0.415 nan 8.360 nan 0.000 0.444 213 I N 2.823 123.423 120.570 0.051 0.000 2.691 213 I HA 0.023 4.193 4.170 0.000 0.000 0.288 213 I C 0.440 176.568 176.117 0.020 0.000 1.143 213 I CA 0.425 61.746 61.300 0.034 0.000 1.364 213 I CB -0.089 37.932 38.000 0.036 0.000 1.435 213 I HN 0.389 nan 8.210 nan 0.000 0.551 214 A N 4.865 127.696 122.820 0.017 0.000 2.564 214 A HA 0.766 5.086 4.320 0.000 0.000 0.288 214 A C -0.544 177.054 177.584 0.024 0.000 1.164 214 A CA -0.544 51.500 52.037 0.012 0.000 0.712 214 A CB 2.033 21.028 19.000 -0.008 0.000 1.303 214 A HN 0.394 nan 8.150 nan 0.000 0.418 215 T N 0.739 115.305 114.554 0.020 0.000 2.792 215 T HA 0.636 4.986 4.350 0.000 0.000 0.280 215 T C -0.462 174.250 174.700 0.020 0.000 0.990 215 T CA -0.575 61.541 62.100 0.027 0.000 0.960 215 T CB 0.112 68.995 68.868 0.025 0.000 0.939 215 T HN 0.781 nan 8.240 nan 0.000 0.439 216 R N 3.392 123.907 120.500 0.024 0.000 2.869 216 R HA 0.644 4.984 4.340 0.000 0.000 0.263 216 R C -3.139 173.170 176.300 0.015 0.000 1.066 216 R CA -2.314 53.796 56.100 0.016 0.000 0.960 216 R CB -0.302 30.006 30.300 0.013 0.000 1.221 216 R HN 0.318 nan 8.270 nan 0.000 0.474 217 P HA 0.023 nan 4.420 nan 0.000 0.268 217 P C -0.843 176.458 177.300 0.002 0.000 1.208 217 P CA -0.020 63.084 63.100 0.006 0.000 0.777 217 P CB 0.424 32.126 31.700 0.004 0.000 0.875 218 K N 1.045 121.444 120.400 -0.001 0.000 2.276 218 K HA 0.378 4.699 4.320 0.000 0.000 0.283 218 K C -0.759 175.830 176.600 -0.018 0.000 1.044 218 K CA -0.437 55.843 56.287 -0.011 0.000 0.944 218 K CB 0.616 33.113 32.500 -0.006 0.000 1.012 218 K HN 0.162 nan 8.250 nan 0.000 0.472 219 V N 4.147 124.038 119.914 -0.038 0.000 2.483 219 V HA 0.105 4.225 4.120 0.000 0.000 0.297 219 V C -0.346 175.712 176.094 -0.060 0.000 1.027 219 V CA -1.007 61.271 62.300 -0.036 0.000 0.855 219 V CB 1.378 33.183 31.823 -0.030 0.000 0.995 219 V HN 0.873 nan 8.190 nan 0.000 0.424 220 N N 3.876 122.555 118.700 -0.036 0.000 2.727 220 N HA -0.210 4.530 4.740 0.000 0.000 0.249 220 N C 1.207 176.690 175.510 -0.044 0.000 1.048 220 N CA 1.623 54.653 53.050 -0.034 0.000 0.714 220 N CB -1.131 37.334 38.487 -0.038 0.000 0.959 220 N HN 1.586 nan 8.380 nan 0.000 0.544 221 G N -1.835 106.945 108.800 -0.032 0.000 2.189 221 G HA2 -0.342 3.619 3.960 0.000 0.000 0.267 221 G HA3 -0.342 3.619 3.960 0.000 0.000 0.267 221 G C -0.223 174.656 174.900 -0.035 0.000 0.975 221 G CA 0.756 45.843 45.100 -0.021 0.000 0.644 221 G HN 0.474 nan 8.290 nan 0.000 0.537 222 Q N -0.331 119.412 119.800 -0.094 0.000 2.337 222 Q HA 0.684 5.024 4.340 0.000 0.000 0.266 222 Q C 0.417 176.369 176.000 -0.080 0.000 1.023 222 Q CA -0.363 55.362 55.803 -0.129 0.000 0.829 222 Q CB 1.821 30.298 28.738 -0.435 0.000 1.306 222 Q HN 0.098 nan 8.270 nan 0.000 0.449 223 S N 0.230 115.929 115.700 -0.001 0.000 2.539 223 S HA 0.211 4.681 4.470 0.000 0.000 0.221 223 S C 0.618 175.264 174.600 0.077 0.000 0.987 223 S CA 0.033 58.250 58.200 0.029 0.000 0.929 223 S CB 0.535 63.761 63.200 0.042 0.000 0.832 223 S HN 0.690 nan 8.310 nan 0.000 0.492 224 G N 1.388 110.270 108.800 0.137 0.000 2.528 224 G HA2 0.626 4.586 3.960 0.000 0.000 0.289 224 G HA3 0.626 4.586 3.960 0.000 0.000 0.289 224 G C -0.466 174.624 174.900 0.316 0.000 1.192 224 G CA -0.511 44.775 45.100 0.311 0.000 0.921 224 G HN 0.107 nan 8.290 nan 0.000 0.512 225 R N -0.263 120.499 120.500 0.435 0.000 2.698 225 R HA 0.411 4.751 4.340 0.000 0.000 0.275 225 R C -0.882 175.645 176.300 0.378 0.000 1.001 225 R CA -0.893 55.443 56.100 0.393 0.000 0.896 225 R CB 2.118 32.548 30.300 0.217 0.000 1.218 225 R HN 0.389 nan 8.270 nan 0.000 0.462 226 M N 1.310 121.042 119.600 0.220 0.000 2.404 226 M HA 0.388 4.868 4.480 0.000 0.000 0.338 226 M C -0.125 175.912 176.300 -0.439 0.000 1.150 226 M CA -0.459 54.692 55.300 -0.249 0.000 1.016 226 M CB 1.683 34.071 32.600 -0.354 0.000 1.672 226 M HN 0.497 nan 8.290 nan 0.000 0.448 227 E N 2.561 122.326 120.200 -0.725 0.000 2.191 227 E HA 0.526 4.876 4.350 0.000 0.000 0.263 227 E C -1.834 173.990 176.600 -1.293 0.000 0.881 227 E CA -0.280 55.684 56.400 -0.728 0.000 0.757 227 E CB 1.300 30.795 29.700 -0.342 0.000 1.147 227 E HN 0.442 nan 8.360 nan 0.000 0.414 228 F N 3.838 123.235 119.950 -0.922 0.000 2.450 228 F HA 0.514 5.041 4.527 0.000 0.000 0.332 228 F C -0.273 174.681 175.800 -1.410 0.000 1.093 228 F CA -0.593 56.718 58.000 -1.150 0.000 1.003 228 F CB 0.944 39.234 39.000 -1.184 0.000 1.151 228 F HN 0.373 nan 8.300 nan 0.000 0.474 229 F N 1.068 120.582 119.950 -0.727 0.000 2.639 229 F HA 0.629 5.156 4.527 0.000 0.000 0.339 229 F C -0.723 174.659 175.800 -0.697 0.000 1.071 229 F CA -1.330 56.172 58.000 -0.831 0.000 0.994 229 F CB 1.780 39.973 39.000 -1.345 0.000 1.341 229 F HN 0.473 nan 8.300 nan 0.000 0.498 230 W N -0.577 120.508 121.300 -0.357 0.000 3.146 230 W HA 0.672 5.332 4.660 0.000 0.000 0.319 230 W C -2.047 174.619 176.519 0.245 0.000 1.258 230 W CA -1.025 56.321 57.345 0.002 0.000 1.189 230 W CB 1.187 30.731 29.460 0.139 0.000 1.412 230 W HN 0.661 nan 8.180 nan 0.000 0.567 231 T N 1.323 116.228 114.554 0.585 0.000 2.802 231 T HA 0.581 4.932 4.350 0.000 0.000 0.311 231 T C -1.636 173.314 174.700 0.416 0.000 1.405 231 T CA -0.602 61.704 62.100 0.343 0.000 1.016 231 T CB 1.610 70.675 68.868 0.327 0.000 1.352 231 T HN 0.410 nan 8.240 nan 0.000 0.498 232 I N 3.518 124.262 120.570 0.290 0.000 2.330 232 I HA 0.400 4.570 4.170 0.000 0.000 0.289 232 I C -0.691 175.529 176.117 0.171 0.000 1.001 232 I CA -0.857 60.595 61.300 0.253 0.000 1.193 232 I CB 1.470 39.617 38.000 0.246 0.000 1.345 232 I HN 0.371 nan 8.210 nan 0.000 0.461 233 L N 8.438 129.760 121.223 0.166 0.000 2.260 233 L HA 0.349 4.689 4.340 0.000 0.000 0.289 233 L C 0.151 177.085 176.870 0.106 0.000 1.057 233 L CA -0.233 54.684 54.840 0.128 0.000 0.811 233 L CB 0.111 42.269 42.059 0.166 0.000 1.184 233 L HN 0.345 nan 8.230 nan 0.000 0.429 234 K N 5.472 125.917 120.400 0.075 0.000 2.276 234 K HA 0.264 4.584 4.320 0.000 0.000 0.259 234 K C -2.330 174.298 176.600 0.047 0.000 1.001 234 K CA -1.837 54.486 56.287 0.060 0.000 0.927 234 K CB -0.140 32.386 32.500 0.043 0.000 0.969 234 K HN 0.388 nan 8.250 nan 0.000 0.490 235 P HA 0.047 nan 4.420 nan 0.000 0.268 235 P C 0.077 177.379 177.300 0.002 0.000 1.204 235 P CA 0.451 63.566 63.100 0.025 0.000 0.768 235 P CB 0.372 32.088 31.700 0.026 0.000 0.842 236 N N -0.703 117.984 118.700 -0.021 0.000 2.972 236 N HA -0.179 4.561 4.740 0.000 0.000 0.225 236 N C 0.090 175.571 175.510 -0.048 0.000 0.883 236 N CA 1.243 54.269 53.050 -0.040 0.000 1.010 236 N CB -1.111 37.360 38.487 -0.026 0.000 1.052 236 N HN 0.515 nan 8.380 nan 0.000 0.598 237 D N 0.172 120.552 120.400 -0.034 0.000 2.348 237 D HA 0.694 5.334 4.640 0.000 0.000 0.249 237 D C -0.241 176.022 176.300 -0.062 0.000 1.110 237 D CA 0.171 54.149 54.000 -0.037 0.000 0.967 237 D CB 1.323 42.115 40.800 -0.013 0.000 1.139 237 D HN 0.289 nan 8.370 nan 0.000 0.466 238 A N 1.830 124.607 122.820 -0.071 0.000 2.413 238 A HA 0.658 4.979 4.320 0.000 0.000 0.307 238 A C -0.988 176.545 177.584 -0.085 0.000 1.087 238 A CA -0.747 51.236 52.037 -0.089 0.000 0.750 238 A CB 0.943 19.880 19.000 -0.104 0.000 1.296 238 A HN 0.593 nan 8.150 nan 0.000 0.423 239 I N 1.548 122.073 120.570 -0.076 0.000 2.433 239 I HA 0.419 4.589 4.170 0.000 0.000 0.292 239 I C -1.285 174.665 176.117 -0.278 0.000 1.001 239 I CA -0.762 60.408 61.300 -0.216 0.000 1.119 239 I CB 1.430 39.291 38.000 -0.231 0.000 1.289 239 I HN 0.628 nan 8.210 nan 0.000 0.438 240 N N 7.565 126.024 118.700 -0.401 0.000 2.372 240 N HA 0.432 5.172 4.740 0.000 0.000 0.285 240 N C -1.549 173.677 175.510 -0.474 0.000 1.008 240 N CA -0.197 52.674 53.050 -0.299 0.000 0.880 240 N CB 1.705 40.087 38.487 -0.175 0.000 1.239 240 N HN 0.362 nan 8.380 nan 0.000 0.484 241 F N 0.463 120.331 119.950 -0.136 0.000 2.469 241 F HA 0.383 4.910 4.527 0.000 0.000 0.332 241 F C 0.671 176.343 175.800 -0.214 0.000 1.103 241 F CA -0.697 57.153 58.000 -0.250 0.000 0.979 241 F CB 2.051 40.915 39.000 -0.226 0.000 1.137 241 F HN 0.318 nan 8.300 nan 0.000 0.463 242 E N 1.786 121.942 120.200 -0.073 0.000 2.308 242 E HA 0.632 4.982 4.350 0.000 0.000 0.275 242 E C -1.652 174.863 176.600 -0.141 0.000 0.890 242 E CA -0.542 55.839 56.400 -0.032 0.000 0.754 242 E CB 2.070 31.820 29.700 0.084 0.000 1.207 242 E HN 0.548 nan 8.360 nan 0.000 0.426 243 S N 2.508 118.085 115.700 -0.204 0.000 2.556 243 S HA 0.210 4.680 4.470 0.000 0.000 0.280 243 S C -1.308 173.167 174.600 -0.209 0.000 1.141 243 S CA -0.700 57.246 58.200 -0.424 0.000 0.883 243 S CB 0.730 63.651 63.200 -0.466 0.000 1.103 243 S HN 0.652 nan 8.310 nan 0.000 0.453 244 N N 2.195 120.630 118.700 -0.441 0.000 2.328 244 N HA 0.440 5.181 4.740 0.000 0.000 0.247 244 N C 0.274 175.515 175.510 -0.449 0.000 1.165 244 N CA 0.294 53.284 53.050 -0.099 0.000 0.873 244 N CB 0.646 39.047 38.487 -0.144 0.000 1.125 244 N HN 1.167 nan 8.380 nan 0.000 0.513 245 G N 0.260 108.652 108.800 -0.680 0.000 2.312 245 G HA2 0.165 4.125 3.960 0.000 0.000 0.347 245 G HA3 0.165 4.125 3.960 0.000 0.000 0.347 245 G C -0.593 173.797 174.900 -0.850 0.000 1.564 245 G CA -0.446 43.890 45.100 -1.274 0.000 0.981 245 G HN 0.094 nan 8.290 nan 0.000 0.678 246 N N -2.273 115.660 118.700 -1.278 0.000 2.965 246 N HA -0.188 4.552 4.740 0.000 0.000 0.232 246 N C 0.103 175.480 175.510 -0.221 0.000 0.913 246 N CA 1.427 53.932 53.050 -0.908 0.000 0.981 246 N CB -1.070 37.031 38.487 -0.643 0.000 1.077 246 N HN 1.028 nan 8.380 nan 0.000 0.589 247 F N 2.531 122.338 119.950 -0.238 0.000 2.456 247 F HA 0.393 4.920 4.527 0.000 0.000 0.358 247 F C 0.181 175.949 175.800 -0.053 0.000 1.095 247 F CA -1.181 56.764 58.000 -0.093 0.000 1.216 247 F CB 0.372 39.325 39.000 -0.079 0.000 1.125 247 F HN -0.039 nan 8.300 nan 0.000 0.549 248 I N 7.208 127.658 120.570 -0.200 0.000 2.412 248 I HA 0.276 4.446 4.170 0.000 0.000 0.279 248 I C 0.371 176.107 176.117 -0.635 0.000 1.063 248 I CA -0.539 60.590 61.300 -0.285 0.000 1.193 248 I CB -0.093 37.857 38.000 -0.083 0.000 1.370 248 I HN 0.643 nan 8.210 nan 0.000 0.479 249 A N 8.785 130.893 122.820 -1.188 0.000 2.407 249 A HA 0.621 4.941 4.320 0.000 0.000 0.248 249 A C -2.332 174.999 177.584 -0.421 0.000 1.082 249 A CA -0.917 50.333 52.037 -1.312 0.000 0.785 249 A CB -0.191 18.060 19.000 -1.249 0.000 1.020 249 A HN 0.370 nan 8.150 nan 0.000 0.489 250 P HA 0.219 nan 4.420 nan 0.000 0.272 250 P C 0.236 177.522 177.300 -0.025 0.000 1.223 250 P CA 0.010 63.081 63.100 -0.049 0.000 0.784 250 P CB 1.084 32.784 31.700 -0.000 0.000 0.923 251 E N 0.911 121.101 120.200 -0.017 0.000 2.905 251 E HA 0.085 4.435 4.350 0.000 0.000 0.197 251 E C -0.467 175.940 176.600 -0.320 0.000 1.016 251 E CA 0.075 56.397 56.400 -0.130 0.000 1.307 251 E CB 0.209 29.875 29.700 -0.056 0.000 1.255 251 E HN 0.354 nan 8.360 nan 0.000 0.527 252 Y N 0.423 120.672 120.300 -0.085 0.000 2.420 252 Y HA 0.700 5.251 4.550 0.000 0.000 0.334 252 Y C 0.121 175.888 175.900 -0.222 0.000 1.094 252 Y CA -0.432 57.557 58.100 -0.184 0.000 1.126 252 Y CB 2.051 40.375 38.460 -0.227 0.000 1.217 252 Y HN 0.199 nan 8.280 nan 0.000 0.462 253 A N 1.360 124.088 122.820 -0.153 0.000 2.524 253 A HA 0.863 5.183 4.320 0.000 0.000 0.286 253 A C -2.275 175.128 177.584 -0.302 0.000 1.203 253 A CA -0.757 51.210 52.037 -0.116 0.000 0.736 253 A CB 1.113 20.075 19.000 -0.063 0.000 1.322 253 A HN 0.620 nan 8.150 nan 0.000 0.424 254 Y N 0.298 120.522 120.300 -0.127 0.000 2.391 254 Y HA 0.483 5.034 4.550 0.000 0.000 0.341 254 Y C 0.094 175.861 175.900 -0.223 0.000 0.965 254 Y CA -0.618 57.355 58.100 -0.212 0.000 1.067 254 Y CB 1.976 40.156 38.460 -0.468 0.000 1.199 254 Y HN 0.554 nan 8.280 nan 0.000 0.450 255 K N 3.806 124.208 120.400 0.004 0.000 2.297 255 K HA 0.446 4.766 4.320 0.000 0.000 0.286 255 K C -0.746 175.851 176.600 -0.004 0.000 1.053 255 K CA -0.106 56.181 56.287 0.000 0.000 0.940 255 K CB 0.735 33.241 32.500 0.010 0.000 1.019 255 K HN 0.567 nan 8.250 nan 0.000 0.475 256 I N 3.369 123.947 120.570 0.013 0.000 2.342 256 I HA 0.120 4.290 4.170 0.000 0.000 0.291 256 I C -0.380 175.813 176.117 0.126 0.000 1.010 256 I CA -0.850 60.520 61.300 0.116 0.000 1.308 256 I CB 1.339 39.411 38.000 0.121 0.000 1.400 256 I HN 0.190 nan 8.210 nan 0.000 0.488 257 V N 7.320 127.325 119.914 0.151 0.000 2.293 257 V HA 0.161 4.281 4.120 0.000 0.000 0.275 257 V C 0.510 176.639 176.094 0.059 0.000 1.021 257 V CA -0.764 61.585 62.300 0.081 0.000 0.815 257 V CB 0.872 32.734 31.823 0.064 0.000 1.025 257 V HN 0.660 nan 8.190 nan 0.000 0.448 258 K N 3.296 123.732 120.400 0.060 0.000 3.233 258 K HA 0.126 4.446 4.320 0.000 0.000 0.283 258 K C 1.650 178.257 176.600 0.011 0.000 1.209 258 K CA 0.089 56.403 56.287 0.045 0.000 1.197 258 K CB -0.125 32.410 32.500 0.058 0.000 1.431 258 K HN 0.677 nan 8.250 nan 0.000 0.326 259 K N 1.563 121.950 120.400 -0.022 0.000 2.589 259 K HA -0.059 4.261 4.320 0.000 0.000 0.195 259 K C 0.862 177.446 176.600 -0.028 0.000 1.040 259 K CA 0.800 57.066 56.287 -0.035 0.000 0.950 259 K CB -1.341 31.112 32.500 -0.077 0.000 0.781 259 K HN 0.664 nan 8.250 nan 0.000 0.486 260 G N -0.783 108.007 108.800 -0.017 0.000 2.875 260 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 260 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 260 G C 0.739 175.637 174.900 -0.002 0.000 0.161 260 G CA 0.361 45.460 45.100 -0.001 0.000 1.200 260 G HN 1.864 nan 8.290 nan 0.000 0.571 261 G N -0.018 108.787 108.800 0.007 0.000 2.328 261 G HA2 0.461 4.421 3.960 0.000 0.000 0.244 261 G HA3 0.461 4.421 3.960 0.000 0.000 0.244 261 G C -0.229 174.697 174.900 0.043 0.000 1.317 261 G CA 0.766 45.876 45.100 0.017 0.000 1.261 261 G HN 1.922 nan 8.290 nan 0.000 0.648 262 S N -0.618 115.118 115.700 0.062 0.000 2.998 262 S HA 1.104 5.574 4.470 0.000 0.000 0.323 262 S C -0.305 174.343 174.600 0.080 0.000 1.141 262 S CA 0.512 58.791 58.200 0.131 0.000 0.873 262 S CB 1.810 65.152 63.200 0.237 0.000 1.315 262 S HN 2.379 nan 8.310 nan 0.000 0.637 263 A N 0.606 123.478 122.820 0.087 0.000 2.594 263 A HA 0.508 4.828 4.320 0.000 0.000 0.301 263 A C -1.857 175.722 177.584 -0.008 0.000 1.022 263 A CA -0.617 51.431 52.037 0.018 0.000 0.738 263 A CB 0.209 19.211 19.000 0.004 0.000 1.263 263 A HN 0.636 nan 8.150 nan 0.000 0.409 264 I N 2.860 123.393 120.570 -0.060 0.000 2.307 264 I HA 0.303 4.473 4.170 0.000 0.000 0.287 264 I C 0.193 176.265 176.117 -0.076 0.000 1.054 264 I CA -0.016 61.222 61.300 -0.103 0.000 1.218 264 I CB 1.112 39.026 38.000 -0.144 0.000 1.398 264 I HN 0.784 nan 8.210 nan 0.000 0.475 265 M N 6.657 126.224 119.600 -0.055 0.000 2.188 265 M HA 0.319 4.799 4.480 0.000 0.000 0.357 265 M C -0.639 175.613 176.300 -0.080 0.000 1.204 265 M CA -0.508 54.752 55.300 -0.066 0.000 1.095 265 M CB 0.708 33.286 32.600 -0.036 0.000 1.604 265 M HN 0.263 nan 8.290 nan 0.000 0.464 266 K N 3.355 123.703 120.400 -0.088 0.000 2.262 266 K HA 0.422 4.743 4.320 0.000 0.000 0.282 266 K C -1.097 175.453 176.600 -0.084 0.000 1.066 266 K CA -0.099 56.142 56.287 -0.077 0.000 0.901 266 K CB 1.202 33.670 32.500 -0.054 0.000 1.089 266 K HN 0.750 nan 8.250 nan 0.000 0.476 267 S N 0.516 116.174 115.700 -0.071 0.000 2.552 267 S HA 0.510 4.981 4.470 0.000 0.000 0.272 267 S C 0.335 174.908 174.600 -0.045 0.000 1.150 267 S CA -0.349 57.812 58.200 -0.065 0.000 0.849 267 S CB 1.174 64.330 63.200 -0.074 0.000 1.113 267 S HN 0.585 nan 8.310 nan 0.000 0.458 268 G N 1.777 110.557 108.800 -0.033 0.000 3.088 268 G HA2 0.277 4.237 3.960 0.000 0.000 0.217 268 G HA3 0.277 4.237 3.960 0.000 0.000 0.217 268 G C 0.275 175.167 174.900 -0.013 0.000 1.159 268 G CA -0.091 44.996 45.100 -0.020 0.000 0.760 268 G HN 0.567 nan 8.290 nan 0.000 0.550 269 L N 0.234 121.448 121.223 -0.014 0.000 2.472 269 L HA 0.597 4.937 4.340 0.000 0.000 0.260 269 L C 0.967 177.843 176.870 0.010 0.000 1.209 269 L CA -0.329 54.509 54.840 -0.003 0.000 0.817 269 L CB 0.559 42.614 42.059 -0.007 0.000 1.106 269 L HN 0.289 nan 8.230 nan 0.000 0.479 270 E N 0.393 120.607 120.200 0.023 0.000 2.390 270 E HA 0.302 4.652 4.350 0.000 0.000 0.249 270 E C -1.208 175.446 176.600 0.089 0.000 0.981 270 E CA -0.700 55.731 56.400 0.051 0.000 0.860 270 E CB 0.547 30.275 29.700 0.047 0.000 1.278 270 E HN 0.427 nan 8.360 nan 0.000 0.416 271 Y N 0.558 120.845 120.300 -0.022 0.000 2.465 271 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 271 Y C 1.363 177.259 175.900 -0.007 0.000 1.102 271 Y CA 0.577 58.665 58.100 -0.020 0.000 1.358 271 Y CB 1.017 39.457 38.460 -0.034 0.000 1.213 271 Y HN 0.485 nan 8.280 nan 0.000 0.525 272 G N 3.655 112.116 108.800 -0.564 0.000 3.434 272 G HA2 0.003 3.963 3.960 0.000 0.000 0.258 272 G HA3 0.003 3.963 3.960 0.000 0.000 0.258 272 G C -0.261 174.295 174.900 -0.572 0.000 1.128 272 G CA -0.346 44.494 45.100 -0.434 0.000 0.792 272 G HN 0.899 nan 8.290 nan 0.000 0.539 273 N N -0.645 117.373 118.700 -1.136 0.000 2.669 273 N HA -0.194 4.546 4.740 0.000 0.000 0.266 273 N C -0.003 175.328 175.510 -0.299 0.000 1.024 273 N CA 0.928 53.631 53.050 -0.578 0.000 0.766 273 N CB -1.797 36.589 38.487 -0.168 0.000 0.898 273 N HN 0.644 nan 8.380 nan 0.000 0.548 274 c N -1.945 116.478 118.600 -0.296 0.000 3.318 274 c HA 0.802 5.372 4.570 0.000 0.000 0.322 274 c C -0.563 173.512 174.090 -0.025 0.000 1.398 274 c CA -1.362 54.898 56.329 -0.115 0.000 1.339 274 c CB 1.819 44.258 42.510 -0.118 0.000 1.668 274 c HN 0.537 nan 8.230 nan 0.000 0.462 275 N N -0.300 118.404 118.700 0.007 0.000 2.238 275 N HA 0.798 5.538 4.740 0.000 0.000 0.302 275 N C -0.927 174.600 175.510 0.027 0.000 1.072 275 N CA 0.319 53.394 53.050 0.041 0.000 0.792 275 N CB 2.399 40.913 38.487 0.044 0.000 1.425 275 N HN 1.109 nan 8.380 nan 0.000 0.478 276 T N -0.626 113.951 114.554 0.039 0.000 2.787 276 T HA 0.438 4.788 4.350 0.000 0.000 0.297 276 T C -0.027 174.684 174.700 0.018 0.000 1.221 276 T CA -0.265 61.846 62.100 0.018 0.000 1.006 276 T CB 0.789 69.660 68.868 0.004 0.000 1.328 276 T HN 0.438 nan 8.240 nan 0.000 0.509 277 K N -1.038 119.362 120.400 -0.000 0.000 2.412 277 K HA 0.402 4.722 4.320 0.000 0.000 0.202 277 K C 0.443 177.029 176.600 -0.024 0.000 1.102 277 K CA 0.175 56.461 56.287 -0.003 0.000 1.027 277 K CB -0.404 32.095 32.500 -0.002 0.000 0.931 277 K HN 0.662 nan 8.250 nan 0.000 0.557 278 c N 2.148 120.721 118.600 -0.043 0.000 2.381 278 c HA 0.736 5.306 4.570 0.000 0.000 0.328 278 c C -1.614 172.403 174.090 -0.121 0.000 1.190 278 c CA -0.302 55.979 56.329 -0.080 0.000 1.369 278 c CB 0.683 43.146 42.510 -0.078 0.000 2.029 278 c HN 0.712 nan 8.230 nan 0.000 0.448 279 Q N 3.328 123.016 119.800 -0.186 0.000 2.340 279 Q HA 0.729 5.069 4.340 0.000 0.000 0.268 279 Q C -0.108 175.711 176.000 -0.302 0.000 1.031 279 Q CA 0.025 55.670 55.803 -0.262 0.000 0.804 279 Q CB 1.952 30.438 28.738 -0.421 0.000 1.286 279 Q HN 0.906 nan 8.270 nan 0.000 0.448 280 T N 0.319 114.707 114.554 -0.276 0.000 2.942 280 T HA 0.599 4.949 4.350 0.000 0.000 0.289 280 T C -2.090 172.403 174.700 -0.345 0.000 1.044 280 T CA -2.202 59.718 62.100 -0.300 0.000 1.023 280 T CB 1.437 70.155 68.868 -0.251 0.000 1.123 280 T HN 0.430 nan 8.240 nan 0.000 0.512 281 P HA 0.100 nan 4.420 nan 0.000 0.228 281 P C 1.142 178.261 177.300 -0.303 0.000 1.151 281 P CA 0.980 63.854 63.100 -0.376 0.000 0.770 281 P CB -0.048 31.343 31.700 -0.515 0.000 0.786 282 M N -2.504 116.880 119.600 -0.360 0.000 2.492 282 M HA 0.291 4.771 4.480 0.000 0.000 0.255 282 M C 0.771 176.830 176.300 -0.402 0.000 1.139 282 M CA 0.367 55.453 55.300 -0.356 0.000 1.096 282 M CB 0.535 32.871 32.600 -0.440 0.000 1.360 282 M HN -0.090 nan 8.290 nan 0.000 0.480 283 G N -0.010 108.584 108.800 -0.343 0.000 2.339 283 G HA2 0.479 4.439 3.960 0.000 0.000 0.302 283 G HA3 0.479 4.439 3.960 0.000 0.000 0.302 283 G C -1.849 172.989 174.900 -0.102 0.000 1.425 283 G CA -0.580 44.438 45.100 -0.136 0.000 0.899 283 G HN 0.221 nan 8.290 nan 0.000 0.619 284 A N -0.554 122.257 122.820 -0.015 0.000 2.313 284 A HA 0.841 5.161 4.320 0.000 0.000 0.261 284 A C 0.062 177.644 177.584 -0.004 0.000 1.090 284 A CA -0.253 51.763 52.037 -0.035 0.000 0.807 284 A CB 0.362 19.350 19.000 -0.019 0.000 1.055 284 A HN 0.963 nan 8.150 nan 0.000 0.492 285 I N 0.939 121.482 120.570 -0.044 0.000 2.498 285 I HA 0.295 4.465 4.170 0.000 0.000 0.290 285 I C -0.732 175.368 176.117 -0.028 0.000 1.032 285 I CA -0.541 60.735 61.300 -0.039 0.000 1.073 285 I CB 2.185 40.115 38.000 -0.116 0.000 1.251 285 I HN 0.673 nan 8.210 nan 0.000 0.426 286 N N 4.485 123.179 118.700 -0.009 0.000 2.609 286 N HA 0.471 5.211 4.740 0.000 0.000 0.268 286 N C -1.360 174.153 175.510 0.005 0.000 1.106 286 N CA -0.200 52.847 53.050 -0.004 0.000 0.823 286 N CB 1.314 39.799 38.487 -0.003 0.000 1.263 286 N HN 0.705 nan 8.380 nan 0.000 0.533 287 S N 1.154 116.859 115.700 0.008 0.000 2.587 287 S HA 0.457 4.927 4.470 0.000 0.000 0.269 287 S C -0.214 174.398 174.600 0.020 0.000 1.154 287 S CA -0.540 57.672 58.200 0.019 0.000 0.824 287 S CB 0.816 64.036 63.200 0.034 0.000 1.118 287 S HN 0.133 nan 8.310 nan 0.000 0.462 288 S N 1.263 116.977 115.700 0.024 0.000 2.517 288 S HA 0.268 4.738 4.470 0.000 0.000 0.214 288 S C 0.678 175.295 174.600 0.028 0.000 0.991 288 S CA -0.236 57.976 58.200 0.020 0.000 0.906 288 S CB -0.239 62.972 63.200 0.018 0.000 0.789 288 S HN 0.670 nan 8.310 nan 0.000 0.513 289 M N 2.971 122.600 119.600 0.048 0.000 2.245 289 M HA 0.056 4.536 4.480 0.000 0.000 0.335 289 M C -1.463 174.867 176.300 0.051 0.000 1.155 289 M CA -1.508 53.837 55.300 0.075 0.000 1.055 289 M CB -0.595 32.071 32.600 0.110 0.000 1.670 289 M HN -0.034 nan 8.290 nan 0.000 0.447 290 P HA -0.006 nan 4.420 nan 0.000 0.225 290 P C -0.204 176.872 177.300 -0.374 0.000 1.156 290 P CA 1.202 64.200 63.100 -0.171 0.000 0.787 290 P CB 0.306 31.898 31.700 -0.181 0.000 0.802 291 F N -0.326 119.645 119.950 0.034 0.000 2.618 291 F HA 0.538 5.066 4.527 0.000 0.000 0.332 291 F C 0.699 176.552 175.800 0.089 0.000 1.061 291 F CA -0.738 57.269 58.000 0.013 0.000 0.974 291 F CB 1.143 40.110 39.000 -0.054 0.000 1.310 291 F HN -0.078 nan 8.300 nan 0.000 0.491 292 H N -1.575 117.630 119.070 0.225 0.000 3.064 292 H HA 0.368 4.924 4.556 0.000 0.000 0.352 292 H C -1.709 173.694 175.328 0.124 0.000 1.260 292 H CA -1.364 54.780 56.048 0.159 0.000 1.160 292 H CB 0.998 30.857 29.762 0.162 0.000 1.879 292 H HN 0.582 nan 8.280 nan 0.000 0.544 293 N N 2.672 121.520 118.700 0.247 0.000 2.433 293 N HA 0.129 4.869 4.740 0.000 0.000 0.270 293 N C -0.067 175.729 175.510 0.476 0.000 1.354 293 N CA -0.417 52.710 53.050 0.128 0.000 0.889 293 N CB 0.582 39.051 38.487 -0.029 0.000 1.285 293 N HN 0.266 nan 8.380 nan 0.000 0.503 294 I N 0.620 121.622 120.570 0.719 0.000 2.094 294 I HA -0.030 4.140 4.170 0.000 0.000 0.234 294 I C 0.670 177.018 176.117 0.386 0.000 1.063 294 I CA 1.635 63.202 61.300 0.445 0.000 1.328 294 I CB -1.300 36.845 38.000 0.241 0.000 1.058 294 I HN 0.416 nan 8.210 nan 0.000 0.400 295 H N 0.260 119.463 119.070 0.222 0.000 3.079 295 H HA 0.242 4.798 4.556 0.000 0.000 0.356 295 H C -2.221 172.793 175.328 -0.522 0.000 1.221 295 H CA -0.932 55.024 56.048 -0.153 0.000 1.185 295 H CB 2.497 32.180 29.762 -0.131 0.000 1.882 295 H HN -0.249 nan 8.280 nan 0.000 0.543 296 P HA -0.026 nan 4.420 nan 0.000 0.225 296 P C -0.285 176.900 177.300 -0.191 0.000 1.156 296 P CA 0.419 62.992 63.100 -0.878 0.000 0.787 296 P CB 0.750 31.954 31.700 -0.827 0.000 0.802 297 L N 1.765 123.065 121.223 0.127 0.000 2.328 297 L HA 0.293 4.633 4.340 0.000 0.000 0.280 297 L C 0.926 177.799 176.870 0.005 0.000 1.111 297 L CA 0.147 55.041 54.840 0.090 0.000 0.909 297 L CB -0.092 42.039 42.059 0.120 0.000 1.277 297 L HN -0.002 nan 8.230 nan 0.000 0.433 298 T N 0.315 114.857 114.554 -0.020 0.000 2.930 298 T HA 0.818 5.168 4.350 0.000 0.000 0.290 298 T C -0.426 174.218 174.700 -0.094 0.000 1.052 298 T CA -0.762 61.291 62.100 -0.078 0.000 1.017 298 T CB 2.139 70.990 68.868 -0.028 0.000 1.137 298 T HN 0.271 nan 8.240 nan 0.000 0.511 299 I N 0.333 120.811 120.570 -0.154 0.000 2.619 299 I HA 0.620 4.790 4.170 0.000 0.000 0.292 299 I C 0.170 176.222 176.117 -0.107 0.000 1.100 299 I CA 0.213 61.436 61.300 -0.128 0.000 1.043 299 I CB 1.205 39.099 38.000 -0.175 0.000 1.239 299 I HN 1.381 nan 8.210 nan 0.000 0.420 300 G N 3.874 112.644 108.800 -0.051 0.000 2.466 300 G HA2 -0.154 3.806 3.960 0.000 0.000 0.316 300 G HA3 -0.154 3.806 3.960 0.000 0.000 0.316 300 G C -0.868 174.020 174.900 -0.020 0.000 1.270 300 G CA -0.170 44.911 45.100 -0.032 0.000 0.982 300 G HN 0.815 nan 8.290 nan 0.000 0.506 301 E N -0.657 119.534 120.200 -0.015 0.000 2.003 301 E HA 0.513 4.864 4.350 0.000 0.000 0.279 301 E C 0.375 176.969 176.600 -0.010 0.000 1.132 301 E CA 0.202 56.597 56.400 -0.009 0.000 0.888 301 E CB -0.649 29.047 29.700 -0.007 0.000 1.056 301 E HN 1.007 nan 8.360 nan 0.000 0.399 302 c N 5.078 123.680 118.600 0.003 0.000 2.771 302 c HA 0.729 5.299 4.570 0.000 0.000 0.333 302 c C -1.918 172.209 174.090 0.061 0.000 1.267 302 c CA -1.376 54.968 56.329 0.024 0.000 1.721 302 c CB 1.379 43.910 42.510 0.035 0.000 2.222 302 c HN 0.713 nan 8.230 nan 0.000 0.485 303 P HA 0.437 nan 4.420 nan 0.000 0.276 303 P C -0.520 176.861 177.300 0.135 0.000 1.261 303 P CA -0.197 62.965 63.100 0.104 0.000 0.800 303 P CB 0.345 32.159 31.700 0.190 0.000 1.066 304 K N 0.692 121.028 120.400 -0.106 0.000 2.298 304 K HA 0.172 4.492 4.320 0.000 0.000 0.280 304 K C -0.692 175.873 176.600 -0.058 0.000 1.032 304 K CA -0.278 55.948 56.287 -0.102 0.000 0.958 304 K CB -0.517 31.799 32.500 -0.307 0.000 0.978 304 K HN 0.614 nan 8.250 nan 0.000 0.472 305 Y N 2.110 122.280 120.300 -0.216 0.000 2.304 305 Y HA 0.461 5.011 4.550 0.000 0.000 0.328 305 Y C 0.176 176.006 175.900 -0.118 0.000 1.123 305 Y CA -0.147 57.700 58.100 -0.421 0.000 1.218 305 Y CB 1.118 39.361 38.460 -0.363 0.000 1.207 305 Y HN 0.622 nan 8.280 nan 0.000 0.495 306 V N 2.862 122.177 119.914 -0.998 0.000 3.114 306 V HA 0.494 4.614 4.120 0.000 0.000 0.308 306 V C -0.145 175.392 176.094 -0.929 0.000 1.168 306 V CA -1.299 60.577 62.300 -0.706 0.000 1.015 306 V CB 2.280 33.904 31.823 -0.331 0.000 1.050 306 V HN 0.776 nan 8.190 nan 0.000 0.433 307 K N 0.497 120.594 120.400 -0.506 0.000 2.426 307 K HA 0.235 4.555 4.320 0.000 0.000 0.193 307 K C 0.704 177.183 176.600 -0.202 0.000 1.028 307 K CA 0.255 56.361 56.287 -0.301 0.000 1.047 307 K CB 0.189 32.614 32.500 -0.126 0.000 0.821 307 K HN 0.745 nan 8.250 nan 0.000 0.513 308 S N 0.335 115.899 115.700 -0.228 0.000 2.558 308 S HA -0.015 4.455 4.470 0.000 0.000 0.287 308 S C 1.337 175.868 174.600 -0.116 0.000 1.321 308 S CA 0.074 58.173 58.200 -0.167 0.000 1.048 308 S CB 1.164 64.237 63.200 -0.211 0.000 0.844 308 S HN 0.509 nan 8.310 nan 0.000 0.512 309 G N 1.250 110.003 108.800 -0.079 0.000 2.719 309 G HA2 0.159 4.119 3.960 0.000 0.000 0.211 309 G HA3 0.159 4.119 3.960 0.000 0.000 0.211 309 G C 0.380 175.254 174.900 -0.043 0.000 1.140 309 G CA -0.103 44.970 45.100 -0.045 0.000 0.790 309 G HN 0.586 nan 8.290 nan 0.000 0.529 310 R N -0.821 119.641 120.500 -0.063 0.000 2.584 310 R HA 0.599 4.939 4.340 0.000 0.000 0.276 310 R C -2.326 173.921 176.300 -0.089 0.000 1.046 310 R CA -0.719 55.346 56.100 -0.058 0.000 0.906 310 R CB 1.616 31.890 30.300 -0.043 0.000 1.215 310 R HN 0.044 nan 8.270 nan 0.000 0.449 311 L N 4.769 125.940 121.223 -0.087 0.000 2.563 311 L HA 0.399 4.739 4.340 0.000 0.000 0.259 311 L C -1.826 174.999 176.870 -0.074 0.000 1.034 311 L CA -0.340 54.425 54.840 -0.125 0.000 0.899 311 L CB 1.995 43.922 42.059 -0.220 0.000 1.159 311 L HN 0.369 nan 8.230 nan 0.000 0.456 312 V N 4.802 124.683 119.914 -0.056 0.000 2.487 312 V HA 0.503 4.623 4.120 0.000 0.000 0.298 312 V C 0.007 176.089 176.094 -0.021 0.000 1.028 312 V CA -0.659 61.626 62.300 -0.026 0.000 0.860 312 V CB 2.078 33.892 31.823 -0.015 0.000 0.991 312 V HN 0.448 nan 8.190 nan 0.000 0.427 313 L N 3.813 125.034 121.223 -0.004 0.000 2.312 313 L HA 0.722 5.062 4.340 0.000 0.000 0.281 313 L C 0.715 177.593 176.870 0.014 0.000 1.070 313 L CA -0.325 54.517 54.840 0.003 0.000 0.805 313 L CB 1.583 43.651 42.059 0.015 0.000 1.174 313 L HN 0.796 nan 8.230 nan 0.000 0.434 314 A N 1.595 124.422 122.820 0.011 0.000 2.354 314 A HA 0.512 4.832 4.320 0.000 0.000 0.269 314 A C 0.695 178.297 177.584 0.029 0.000 1.109 314 A CA 0.115 52.166 52.037 0.022 0.000 0.800 314 A CB 0.571 19.579 19.000 0.013 0.000 1.045 314 A HN 0.888 nan 8.150 nan 0.000 0.489 315 T N 0.280 114.864 114.554 0.050 0.000 3.174 315 T HA 0.374 4.724 4.350 0.000 0.000 0.252 315 T C 1.184 175.908 174.700 0.040 0.000 0.984 315 T CA 0.653 62.777 62.100 0.039 0.000 1.113 315 T CB -0.693 68.203 68.868 0.047 0.000 1.088 315 T HN 0.996 nan 8.240 nan 0.000 0.442 316 G N 2.259 111.126 108.800 0.111 0.000 2.494 316 G HA2 0.619 4.579 3.960 0.000 0.000 0.270 316 G HA3 0.619 4.579 3.960 0.000 0.000 0.270 316 G C -0.138 174.824 174.900 0.103 0.000 1.423 316 G CA -0.642 44.547 45.100 0.148 0.000 1.055 316 G HN 0.764 nan 8.290 nan 0.000 0.536 317 L N -2.576 118.719 121.223 0.120 0.000 2.397 317 L HA 0.716 5.056 4.340 0.000 0.000 0.266 317 L C 0.777 177.667 176.870 0.033 0.000 1.040 317 L CA -1.303 53.559 54.840 0.038 0.000 0.800 317 L CB 0.996 43.047 42.059 -0.014 0.000 1.324 317 L HN 0.459 nan 8.230 nan 0.000 0.469 318 R N 1.374 121.858 120.500 -0.026 0.000 2.522 318 R HA -0.002 4.338 4.340 0.000 0.000 0.284 318 R C -0.513 175.795 176.300 0.012 0.000 1.032 318 R CA -0.068 56.021 56.100 -0.018 0.000 1.049 318 R CB 0.151 30.422 30.300 -0.049 0.000 0.956 318 R HN 0.769 nan 8.270 nan 0.000 0.422 319 N N 3.983 122.697 118.700 0.024 0.000 2.439 319 N HA 0.103 4.843 4.740 0.000 0.000 0.243 319 N C -1.436 174.096 175.510 0.037 0.000 1.088 319 N CA -0.291 52.777 53.050 0.030 0.000 0.940 319 N CB 0.954 39.441 38.487 0.001 0.000 1.180 319 N HN 0.288 nan 8.380 nan 0.000 0.505 320 V N 5.780 125.746 119.914 0.087 0.000 2.350 320 V HA 0.379 4.499 4.120 0.000 0.000 0.276 320 V C -1.179 174.942 176.094 0.046 0.000 1.028 320 V CA -1.321 61.033 62.300 0.090 0.000 0.860 320 V CB 0.726 32.659 31.823 0.184 0.000 0.990 320 V HN 0.656 nan 8.190 nan 0.000 0.453 321 P HA 0.000 nan 4.420 nan 0.000 0.216 321 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 321 P CB 0.000 31.695 31.700 -0.008 0.000 0.726