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 1m1k_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 H N 1.775 120.826 119.070 -0.032 0.000 2.573 2 H HA 0.844 5.400 4.556 -0.000 0.000 0.351 2 H C -0.037 175.294 175.328 0.006 0.000 1.163 2 H CA -0.598 55.468 56.048 0.030 0.000 1.205 2 H CB 1.968 31.801 29.762 0.119 0.000 1.605 2 H HN 0.759 nan 8.280 nan 0.000 0.525 3 A N 3.218 126.147 122.820 0.182 0.000 2.274 3 A HA 0.414 4.734 4.320 -0.000 0.000 0.309 3 A C -0.801 176.842 177.584 0.098 0.000 1.226 3 A CA -0.536 51.551 52.037 0.083 0.000 0.853 3 A CB 0.286 19.313 19.000 0.044 0.000 1.146 3 A HN 0.566 nan 8.150 nan 0.000 0.518 4 L N 3.602 124.865 121.223 0.066 0.000 2.313 4 L HA 0.575 4.915 4.340 -0.000 0.000 0.283 4 L C -1.195 175.709 176.870 0.057 0.000 1.013 4 L CA -0.677 54.207 54.840 0.075 0.000 0.816 4 L CB 1.883 43.967 42.059 0.042 0.000 1.236 4 L HN 0.473 nan 8.230 nan 0.000 0.419 5 V N 3.914 123.862 119.914 0.057 0.000 2.443 5 V HA 0.226 4.346 4.120 -0.000 0.000 0.293 5 V C -0.104 176.031 176.094 0.068 0.000 1.021 5 V CA -0.678 61.656 62.300 0.056 0.000 0.848 5 V CB 1.697 33.536 31.823 0.027 0.000 0.998 5 V HN 0.765 nan 8.190 nan 0.000 0.424 6 Q N 3.999 123.849 119.800 0.085 0.000 2.286 6 Q HA 0.347 4.687 4.340 -0.000 0.000 0.267 6 Q C -0.118 175.931 176.000 0.082 0.000 1.028 6 Q CA 0.112 55.966 55.803 0.085 0.000 0.901 6 Q CB 0.775 29.553 28.738 0.067 0.000 1.183 6 Q HN 0.816 nan 8.270 nan 0.000 0.392 7 L N 3.441 124.708 121.223 0.075 0.000 2.766 7 L HA 0.359 4.699 4.340 -0.000 0.000 0.242 7 L C 0.231 177.136 176.870 0.058 0.000 1.136 7 L CA -0.026 54.843 54.840 0.048 0.000 0.933 7 L CB 0.354 42.385 42.059 -0.046 0.000 1.241 7 L HN 0.545 nan 8.230 nan 0.000 0.522 8 R N -0.280 120.284 120.500 0.107 0.000 2.686 8 R HA 0.516 4.856 4.340 -0.000 0.000 0.286 8 R C 0.098 176.486 176.300 0.148 0.000 0.969 8 R CA -0.585 55.595 56.100 0.133 0.000 0.898 8 R CB 1.955 32.357 30.300 0.170 0.000 1.183 8 R HN -0.016 nan 8.270 nan 0.000 0.456 9 G N 0.516 109.377 108.800 0.102 0.000 2.683 9 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.260 9 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.260 9 G C 0.605 175.528 174.900 0.037 0.000 1.238 9 G CA -0.273 44.862 45.100 0.057 0.000 0.934 9 G HN 0.826 nan 8.290 nan 0.000 0.534 10 E N -1.545 118.647 120.200 -0.013 0.000 2.230 10 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 10 E C 0.670 177.243 176.600 -0.045 0.000 0.987 10 E CA -0.150 56.216 56.400 -0.056 0.000 0.841 10 E CB -0.122 29.537 29.700 -0.068 0.000 0.783 10 E HN 0.128 nan 8.360 nan 0.000 0.481 11 V N 3.411 123.315 119.914 -0.017 0.000 2.557 11 V HA -0.115 4.005 4.120 -0.000 0.000 0.301 11 V C 0.296 176.381 176.094 -0.014 0.000 1.026 11 V CA 0.643 62.934 62.300 -0.015 0.000 1.137 11 V CB -0.297 31.524 31.823 -0.003 0.000 0.917 11 V HN 0.489 nan 8.190 nan 0.000 0.484 12 N N 0.755 119.433 118.700 -0.036 0.000 2.965 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.232 12 N C 0.047 175.494 175.510 -0.104 0.000 0.913 12 N CA 1.669 54.686 53.050 -0.054 0.000 0.981 12 N CB -0.877 37.594 38.487 -0.027 0.000 1.077 12 N HN 0.918 nan 8.380 nan 0.000 0.589 13 M N 0.336 119.863 119.600 -0.121 0.000 2.277 13 M HA 0.337 4.817 4.480 -0.000 0.000 0.350 13 M C 0.231 176.377 176.300 -0.256 0.000 1.180 13 M CA -0.372 54.777 55.300 -0.251 0.000 1.103 13 M CB 0.861 33.174 32.600 -0.479 0.000 1.577 13 M HN -0.041 nan 8.290 nan 0.000 0.459 14 H N 3.063 122.044 119.070 -0.149 0.000 3.115 14 H HA -0.037 4.519 4.556 -0.000 0.000 0.324 14 H C 0.835 176.078 175.328 -0.142 0.000 1.007 14 H CA 0.902 56.883 56.048 -0.113 0.000 1.385 14 H CB 0.457 30.169 29.762 -0.082 0.000 1.351 14 H HN 0.859 nan 8.280 nan 0.000 0.592 15 T N 1.944 116.526 114.554 0.047 0.000 2.788 15 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 15 T C 1.432 176.110 174.700 -0.037 0.000 1.044 15 T CA 1.550 63.640 62.100 -0.017 0.000 1.139 15 T CB -0.045 68.819 68.868 -0.006 0.000 0.867 15 T HN 0.694 nan 8.240 nan 0.000 0.454 16 D N 0.933 121.318 120.400 -0.024 0.000 2.312 16 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 16 D C 1.833 178.093 176.300 -0.066 0.000 0.964 16 D CA 0.472 54.443 54.000 -0.048 0.000 0.877 16 D CB -0.476 40.290 40.800 -0.057 0.000 0.924 16 D HN 0.408 nan 8.370 nan 0.000 0.515 17 I N -0.148 120.376 120.570 -0.076 0.000 2.494 17 I HA -0.130 4.040 4.170 -0.000 0.000 0.250 17 I C 2.732 178.740 176.117 -0.182 0.000 1.112 17 I CA 0.370 61.587 61.300 -0.138 0.000 1.438 17 I CB -0.274 37.588 38.000 -0.231 0.000 1.111 17 I HN -0.030 nan 8.210 nan 0.000 0.431 18 Q N 1.036 120.724 119.800 -0.187 0.000 2.061 18 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 18 Q C 1.629 177.541 176.000 -0.146 0.000 0.984 18 Q CA 1.815 57.509 55.803 -0.182 0.000 0.846 18 Q CB 0.090 28.737 28.738 -0.151 0.000 0.902 18 Q HN 0.426 nan 8.270 nan 0.000 0.421 19 D N -0.660 119.675 120.400 -0.109 0.000 2.221 19 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 19 D C 1.652 177.894 176.300 -0.097 0.000 0.982 19 D CA 1.325 55.271 54.000 -0.091 0.000 0.857 19 D CB -0.128 40.635 40.800 -0.062 0.000 0.934 19 D HN 0.274 nan 8.370 nan 0.000 0.475 20 T N 0.951 115.446 114.554 -0.099 0.000 2.812 20 T HA 0.006 4.356 4.350 -0.000 0.000 0.264 20 T C 2.248 176.890 174.700 -0.096 0.000 1.042 20 T CA 0.277 62.327 62.100 -0.085 0.000 1.140 20 T CB -0.079 68.744 68.868 -0.074 0.000 0.870 20 T HN 0.126 nan 8.240 nan 0.000 0.445 21 L N 0.786 121.932 121.223 -0.128 0.000 2.046 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 21 L C 2.694 179.429 176.870 -0.226 0.000 1.077 21 L CA 1.476 56.230 54.840 -0.144 0.000 0.747 21 L CB -0.543 41.421 42.059 -0.159 0.000 0.896 21 L HN 0.336 nan 8.230 nan 0.000 0.432 22 E N -0.338 119.685 120.200 -0.295 0.000 2.204 22 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 22 E C 2.223 178.689 176.600 -0.224 0.000 0.990 22 E CA 1.063 57.180 56.400 -0.472 0.000 0.821 22 E CB -0.039 29.477 29.700 -0.307 0.000 0.750 22 E HN 0.510 nan 8.360 nan 0.000 0.477 23 M N 0.013 119.548 119.600 -0.109 0.000 2.419 23 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 23 M C 1.321 177.625 176.300 0.007 0.000 1.082 23 M CA 0.787 56.068 55.300 -0.032 0.000 1.119 23 M CB 0.330 32.909 32.600 -0.034 0.000 1.398 23 M HN 0.054 nan 8.290 nan 0.000 0.453 24 L N 0.687 121.900 121.223 -0.016 0.000 2.728 24 L HA 0.136 4.476 4.340 -0.000 0.000 0.235 24 L C 0.068 176.950 176.870 0.021 0.000 1.197 24 L CA -0.238 54.623 54.840 0.035 0.000 0.992 24 L CB -0.481 41.595 42.059 0.028 0.000 1.263 24 L HN 0.403 nan 8.230 nan 0.000 0.484 25 N N 1.237 119.948 118.700 0.018 0.000 2.708 25 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 25 N C -0.013 175.571 175.510 0.124 0.000 1.123 25 N CA 1.188 54.308 53.050 0.117 0.000 0.739 25 N CB -1.355 37.209 38.487 0.128 0.000 1.113 25 N HN 0.571 nan 8.380 nan 0.000 0.561 26 I N -2.294 118.233 120.570 -0.073 0.000 2.389 26 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 26 I C 0.200 176.205 176.117 -0.186 0.000 0.999 26 I CA -0.628 60.697 61.300 0.042 0.000 1.129 26 I CB 1.201 39.228 38.000 0.044 0.000 1.288 26 I HN -0.104 nan 8.210 nan 0.000 0.444 27 H N 4.612 123.655 119.070 -0.045 0.000 2.923 27 H HA 0.457 5.013 4.556 -0.000 0.000 0.268 27 H C -0.663 174.236 175.328 -0.714 0.000 1.148 27 H CA -0.211 55.647 56.048 -0.317 0.000 1.146 27 H CB 0.214 29.775 29.762 -0.334 0.000 1.607 27 H HN 0.580 nan 8.280 nan 0.000 0.566 28 H N -0.927 118.022 119.070 -0.201 0.000 3.008 28 H HA 0.280 4.836 4.556 -0.000 0.000 0.354 28 H C -0.407 174.759 175.328 -0.271 0.000 1.252 28 H CA -0.931 54.900 56.048 -0.363 0.000 1.117 28 H CB 1.667 30.957 29.762 -0.787 0.000 1.857 28 H HN -0.132 nan 8.280 nan 0.000 0.547 29 V N 2.143 122.046 119.914 -0.018 0.000 2.963 29 V HA -0.065 4.055 4.120 -0.000 0.000 0.306 29 V C 0.861 176.988 176.094 0.056 0.000 1.077 29 V CA 0.127 62.442 62.300 0.025 0.000 1.124 29 V CB 0.339 32.186 31.823 0.040 0.000 0.987 29 V HN 0.897 nan 8.190 nan 0.000 0.487 30 N N 0.162 118.927 118.700 0.107 0.000 2.936 30 N HA -0.191 4.549 4.740 -0.000 0.000 0.236 30 N C 0.240 175.897 175.510 0.245 0.000 0.930 30 N CA 1.186 54.326 53.050 0.149 0.000 0.966 30 N CB -1.331 37.228 38.487 0.120 0.000 1.090 30 N HN 0.909 nan 8.380 nan 0.000 0.592 31 H N -0.200 118.919 119.070 0.082 0.000 2.683 31 H HA 0.374 4.930 4.556 -0.000 0.000 0.339 31 H C 0.300 175.662 175.328 0.055 0.000 1.081 31 H CA 0.060 56.156 56.048 0.080 0.000 1.432 31 H CB 1.311 31.148 29.762 0.126 0.000 1.462 31 H HN 0.306 nan 8.280 nan 0.000 0.557 32 C N 3.613 122.979 119.300 0.110 0.000 2.561 32 C HA 0.594 5.054 4.460 -0.000 0.000 0.319 32 C C 0.070 175.077 174.990 0.028 0.000 1.198 32 C CA -0.167 58.887 59.018 0.059 0.000 1.665 32 C CB 1.431 29.190 27.740 0.032 0.000 2.258 32 C HN 0.858 nan 8.230 nan 0.000 0.493 33 T N 4.311 118.879 114.554 0.024 0.000 2.896 33 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 33 T C -1.435 173.255 174.700 -0.015 0.000 1.108 33 T CA -0.490 61.611 62.100 0.002 0.000 1.004 33 T CB 1.054 69.928 68.868 0.011 0.000 1.159 33 T HN 0.725 nan 8.240 nan 0.000 0.499 34 L N 3.422 124.619 121.223 -0.043 0.000 2.272 34 L HA 0.779 5.119 4.340 -0.000 0.000 0.289 34 L C -0.324 176.462 176.870 -0.140 0.000 1.032 34 L CA -1.100 53.700 54.840 -0.067 0.000 0.810 34 L CB 1.561 43.578 42.059 -0.071 0.000 1.205 34 L HN 0.396 nan 8.230 nan 0.000 0.422 35 V N 5.430 125.242 119.914 -0.170 0.000 2.531 35 V HA 0.589 4.708 4.120 -0.000 0.000 0.301 35 V C -2.415 173.446 176.094 -0.389 0.000 1.034 35 V CA -2.144 59.927 62.300 -0.382 0.000 0.865 35 V CB 2.547 34.142 31.823 -0.380 0.000 0.995 35 V HN 0.484 nan 8.190 nan 0.000 0.424 36 P HA 0.177 nan 4.420 nan 0.000 0.268 36 P C -0.901 176.272 177.300 -0.212 0.000 1.208 36 P CA 0.144 63.056 63.100 -0.313 0.000 0.777 36 P CB 0.340 31.897 31.700 -0.238 0.000 0.875 37 E N 1.294 121.411 120.200 -0.138 0.000 1.963 37 E HA 0.259 4.609 4.350 -0.000 0.000 0.274 37 E C -0.387 176.224 176.600 0.019 0.000 1.061 37 E CA -0.119 56.240 56.400 -0.069 0.000 0.847 37 E CB 0.317 29.921 29.700 -0.160 0.000 1.083 37 E HN 0.408 nan 8.360 nan 0.000 0.402 38 T N 0.933 115.552 114.554 0.109 0.000 2.864 38 T HA 0.131 4.481 4.350 -0.000 0.000 0.289 38 T C 0.512 175.265 174.700 0.089 0.000 1.082 38 T CA -0.824 61.342 62.100 0.111 0.000 1.009 38 T CB 1.499 70.472 68.868 0.175 0.000 1.234 38 T HN 0.216 nan 8.240 nan 0.000 0.526 39 D N 0.816 121.244 120.400 0.046 0.000 2.097 39 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 39 D C 2.240 178.543 176.300 0.005 0.000 0.984 39 D CA 1.368 55.382 54.000 0.024 0.000 0.826 39 D CB -0.366 40.438 40.800 0.006 0.000 0.973 39 D HN 0.565 nan 8.370 nan 0.000 0.460 40 A N 0.240 123.041 122.820 -0.032 0.000 1.883 40 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 40 A C 2.134 179.638 177.584 -0.133 0.000 1.186 40 A CA 1.270 53.236 52.037 -0.118 0.000 0.624 40 A CB -1.155 17.717 19.000 -0.212 0.000 0.822 40 A HN 0.297 nan 8.150 nan 0.000 0.444 41 Y N -1.101 119.183 120.300 -0.027 0.000 2.314 41 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 41 Y C 2.682 178.554 175.900 -0.048 0.000 1.129 41 Y CA 1.438 59.517 58.100 -0.035 0.000 1.201 41 Y CB -0.076 38.367 38.460 -0.028 0.000 0.999 41 Y HN 0.260 nan 8.280 nan 0.000 0.541 42 R N 0.053 120.623 120.500 0.117 0.000 2.073 42 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 42 R C 2.494 178.794 176.300 -0.000 0.000 1.134 42 R CA 1.481 57.611 56.100 0.049 0.000 0.952 42 R CB -0.756 29.578 30.300 0.056 0.000 0.850 42 R HN 0.410 nan 8.270 nan 0.000 0.433 43 G N 0.405 109.204 108.800 -0.003 0.000 2.422 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 43 G C 1.417 176.298 174.900 -0.032 0.000 1.146 43 G CA 0.869 45.958 45.100 -0.020 0.000 0.769 43 G HN 0.233 nan 8.290 nan 0.000 0.547 44 M N 0.618 120.200 119.600 -0.030 0.000 2.086 44 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 44 M C 2.864 179.133 176.300 -0.052 0.000 1.067 44 M CA 1.672 56.953 55.300 -0.033 0.000 1.116 44 M CB -0.604 31.989 32.600 -0.012 0.000 1.348 44 M HN 0.222 nan 8.290 nan 0.000 0.407 45 V N -1.244 118.618 119.914 -0.086 0.000 2.594 45 V HA -0.102 4.018 4.120 -0.000 0.000 0.253 45 V C 2.261 178.221 176.094 -0.223 0.000 1.069 45 V CA 1.760 63.928 62.300 -0.221 0.000 1.082 45 V CB -1.438 30.124 31.823 -0.435 0.000 0.680 45 V HN 0.366 nan 8.190 nan 0.000 0.469 46 A N 0.327 123.070 122.820 -0.128 0.000 1.929 46 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 46 A C 2.382 179.964 177.584 -0.002 0.000 1.176 46 A CA 1.764 53.767 52.037 -0.056 0.000 0.628 46 A CB -0.561 18.429 19.000 -0.017 0.000 0.816 46 A HN 0.615 nan 8.150 nan 0.000 0.444 47 K N -0.353 120.042 120.400 -0.008 0.000 2.097 47 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 47 K C 1.363 178.000 176.600 0.061 0.000 1.049 47 K CA 1.535 57.833 56.287 0.018 0.000 0.933 47 K CB -0.135 32.358 32.500 -0.011 0.000 0.717 47 K HN 0.220 nan 8.250 nan 0.000 0.442 48 V N 2.242 122.178 119.914 0.038 0.000 3.541 48 V HA -0.126 3.994 4.120 -0.000 0.000 0.267 48 V C 1.875 178.086 176.094 0.196 0.000 1.213 48 V CA 0.688 63.045 62.300 0.095 0.000 1.149 48 V CB -0.507 31.325 31.823 0.015 0.000 0.822 48 V HN 0.482 nan 8.190 nan 0.000 0.462 49 N N 1.566 120.345 118.700 0.131 0.000 2.187 49 N HA -0.261 4.479 4.740 -0.000 0.000 0.194 49 N C 1.135 176.751 175.510 0.176 0.000 1.002 49 N CA 2.082 55.236 53.050 0.174 0.000 0.882 49 N CB -0.028 38.548 38.487 0.149 0.000 1.003 49 N HN 0.520 nan 8.380 nan 0.000 0.443 50 D N -1.273 119.224 120.400 0.162 0.000 2.340 50 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 50 D C -0.026 175.980 176.300 -0.490 0.000 1.039 50 D CA 0.279 54.193 54.000 -0.144 0.000 0.866 50 D CB -0.011 40.626 40.800 -0.272 0.000 0.913 50 D HN 0.342 nan 8.370 nan 0.000 0.523 51 F N 0.120 120.083 119.950 0.021 0.000 2.815 51 F HA 0.273 4.800 4.527 -0.000 0.000 0.323 51 F C 0.157 175.964 175.800 0.013 0.000 1.151 51 F CA -0.486 57.516 58.000 0.003 0.000 1.191 51 F CB 0.731 39.726 39.000 -0.009 0.000 1.069 51 F HN -0.318 nan 8.300 nan 0.000 0.514 52 V N -0.186 119.832 119.914 0.174 0.000 3.181 52 V HA 0.903 5.023 4.120 -0.000 0.000 0.307 52 V C -1.439 174.738 176.094 0.138 0.000 1.310 52 V CA -0.990 61.400 62.300 0.149 0.000 1.067 52 V CB 2.322 34.244 31.823 0.165 0.000 1.081 52 V HN 0.026 nan 8.190 nan 0.000 0.453 53 A N 2.034 124.911 122.820 0.094 0.000 2.374 53 A HA 0.975 5.295 4.320 -0.000 0.000 0.305 53 A C -1.271 176.302 177.584 -0.018 0.000 1.053 53 A CA -0.349 51.645 52.037 -0.072 0.000 0.726 53 A CB 1.285 20.119 19.000 -0.276 0.000 1.229 53 A HN 1.614 nan 8.150 nan 0.000 0.431 54 F N 0.084 119.891 119.950 -0.237 0.000 2.662 54 F HA 0.950 5.477 4.527 -0.000 0.000 0.312 54 F C 0.018 175.692 175.800 -0.209 0.000 1.113 54 F CA -0.301 57.583 58.000 -0.194 0.000 0.951 54 F CB 1.291 40.205 39.000 -0.143 0.000 1.344 54 F HN 1.392 nan 8.300 nan 0.000 0.462 55 G N 0.531 109.286 108.800 -0.075 0.000 2.316 55 G HA2 0.351 4.311 3.960 -0.000 0.000 0.296 55 G HA3 0.351 4.311 3.960 -0.000 0.000 0.296 55 G C -2.414 172.615 174.900 0.216 0.000 1.399 55 G CA -0.980 44.058 45.100 -0.104 0.000 0.833 55 G HN 1.047 nan 8.290 nan 0.000 0.565 56 E N 1.282 121.675 120.200 0.322 0.000 2.194 56 E HA 0.509 4.859 4.350 -0.000 0.000 0.284 56 E C -2.054 174.609 176.600 0.105 0.000 1.035 56 E CA -1.815 54.732 56.400 0.244 0.000 0.836 56 E CB 1.515 31.324 29.700 0.182 0.000 1.070 56 E HN 0.256 nan 8.360 nan 0.000 0.401 57 P HA 0.059 nan 4.420 nan 0.000 0.278 57 P C -0.731 176.587 177.300 0.030 0.000 1.258 57 P CA -0.568 62.554 63.100 0.038 0.000 0.811 57 P CB 1.341 33.056 31.700 0.024 0.000 1.063 58 S N 0.146 115.863 115.700 0.028 0.000 2.601 58 S HA 0.071 4.541 4.470 -0.000 0.000 0.271 58 S C 1.443 176.060 174.600 0.029 0.000 1.305 58 S CA -0.148 58.070 58.200 0.029 0.000 1.022 58 S CB 0.993 64.210 63.200 0.028 0.000 0.940 58 S HN 0.437 nan 8.310 nan 0.000 0.525 59 Q N 1.374 121.199 119.800 0.042 0.000 2.062 59 Q HA -0.250 4.090 4.340 -0.000 0.000 0.209 59 Q C 1.796 177.818 176.000 0.036 0.000 0.996 59 Q CA 2.725 58.559 55.803 0.052 0.000 0.859 59 Q CB -0.597 28.189 28.738 0.080 0.000 0.920 59 Q HN 0.910 nan 8.270 nan 0.000 0.415 60 E N -0.869 119.350 120.200 0.031 0.000 2.033 60 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 60 E C 2.102 178.711 176.600 0.016 0.000 1.011 60 E CA 1.813 58.226 56.400 0.022 0.000 0.815 60 E CB -0.479 29.233 29.700 0.019 0.000 0.755 60 E HN 0.437 nan 8.360 nan 0.000 0.451 61 T N 2.062 116.625 114.554 0.015 0.000 2.665 61 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 61 T C 1.897 176.600 174.700 0.005 0.000 1.035 61 T CA 1.243 63.349 62.100 0.011 0.000 1.151 61 T CB -0.363 68.513 68.868 0.014 0.000 0.862 61 T HN 0.018 nan 8.240 nan 0.000 0.438 62 L N 1.218 122.444 121.223 0.005 0.000 2.042 62 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 62 L C 2.338 179.203 176.870 -0.008 0.000 1.076 62 L CA 1.780 56.617 54.840 -0.005 0.000 0.749 62 L CB -0.723 41.331 42.059 -0.008 0.000 0.893 62 L HN 0.277 nan 8.230 nan 0.000 0.432 63 E N -1.294 118.907 120.200 0.002 0.000 2.058 63 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 63 E C 1.938 178.536 176.600 -0.004 0.000 0.997 63 E CA 1.930 58.331 56.400 0.002 0.000 0.801 63 E CB -0.179 29.529 29.700 0.013 0.000 0.746 63 E HN 0.549 nan 8.360 nan 0.000 0.450 64 T N 0.596 115.149 114.554 -0.002 0.000 2.684 64 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 64 T C 2.046 176.737 174.700 -0.015 0.000 1.036 64 T CA 1.260 63.356 62.100 -0.007 0.000 1.148 64 T CB -0.260 68.606 68.868 -0.003 0.000 0.863 64 T HN -0.020 nan 8.240 nan 0.000 0.436 65 V N 1.337 121.242 119.914 -0.015 0.000 2.307 65 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 65 V C 2.528 178.600 176.094 -0.037 0.000 1.045 65 V CA 1.342 63.629 62.300 -0.022 0.000 1.024 65 V CB -0.708 31.105 31.823 -0.016 0.000 0.651 65 V HN 0.417 nan 8.190 nan 0.000 0.449 66 L N 0.029 121.229 121.223 -0.037 0.000 1.971 66 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 66 L C 2.768 179.601 176.870 -0.062 0.000 1.072 66 L CA 2.064 56.872 54.840 -0.052 0.000 0.758 66 L CB -0.848 41.187 42.059 -0.040 0.000 0.889 66 L HN 0.400 nan 8.230 nan 0.000 0.433 67 A N -1.340 121.456 122.820 -0.041 0.000 1.883 67 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 67 A C 2.391 179.943 177.584 -0.053 0.000 1.186 67 A CA 2.621 54.635 52.037 -0.038 0.000 0.624 67 A CB -0.943 18.048 19.000 -0.016 0.000 0.822 67 A HN 0.439 nan 8.150 nan 0.000 0.444 68 T N -2.015 112.511 114.554 -0.047 0.000 2.942 68 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 68 T C 1.412 176.074 174.700 -0.063 0.000 1.062 68 T CA 1.053 63.123 62.100 -0.050 0.000 1.139 68 T CB -0.120 68.724 68.868 -0.040 0.000 0.883 68 T HN 0.357 nan 8.240 nan 0.000 0.468 69 R N 0.460 120.919 120.500 -0.069 0.000 2.600 69 R HA 0.494 4.834 4.340 -0.000 0.000 0.392 69 R C 0.054 176.287 176.300 -0.113 0.000 1.032 69 R CA -0.166 55.886 56.100 -0.081 0.000 1.139 69 R CB 0.199 30.464 30.300 -0.058 0.000 1.400 69 R HN 0.307 nan 8.270 nan 0.000 0.566 70 A N 1.217 123.955 122.820 -0.136 0.000 2.340 70 A HA 0.497 4.817 4.320 -0.000 0.000 0.268 70 A C -0.142 177.295 177.584 -0.245 0.000 1.100 70 A CA -0.011 51.919 52.037 -0.179 0.000 0.803 70 A CB 0.850 19.737 19.000 -0.189 0.000 1.043 70 A HN 0.161 nan 8.150 nan 0.000 0.488 71 E N 0.953 120.997 120.200 -0.261 0.000 2.393 71 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 71 E C -2.837 173.570 176.600 -0.322 0.000 0.918 71 E CA -1.904 54.322 56.400 -0.289 0.000 0.773 71 E CB 2.202 31.793 29.700 -0.182 0.000 1.275 71 E HN 0.393 nan 8.360 nan 0.000 0.451 72 P HA 0.071 nan 4.420 nan 0.000 0.276 72 P C 0.543 177.807 177.300 -0.061 0.000 1.252 72 P CA -0.467 62.523 63.100 -0.183 0.000 0.802 72 P CB 0.639 32.309 31.700 -0.050 0.000 1.035 73 L N 0.164 121.394 121.223 0.011 0.000 2.197 73 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 73 L C 0.604 177.478 176.870 0.006 0.000 1.095 73 L CA 2.065 56.914 54.840 0.015 0.000 0.764 73 L CB -0.817 41.267 42.059 0.042 0.000 0.897 73 L HN 0.479 nan 8.230 nan 0.000 0.436 74 E N -2.427 117.781 120.200 0.012 0.000 2.343 74 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 74 E C -0.278 176.327 176.600 0.010 0.000 0.910 74 E CA -0.121 56.284 56.400 0.009 0.000 0.757 74 E CB 1.769 31.481 29.700 0.021 0.000 1.218 74 E HN 0.066 nan 8.360 nan 0.000 0.435 75 G N 2.160 110.960 108.800 -0.001 0.000 2.612 75 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 75 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 75 G C -0.113 174.773 174.900 -0.023 0.000 1.274 75 G CA -0.414 44.687 45.100 0.002 0.000 0.849 75 G HN 0.595 nan 8.290 nan 0.000 0.595 76 D N 0.417 120.810 120.400 -0.012 0.000 2.162 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.203 76 D C 2.118 178.389 176.300 -0.048 0.000 0.967 76 D CA 1.546 55.529 54.000 -0.029 0.000 0.840 76 D CB -0.419 40.376 40.800 -0.010 0.000 0.972 76 D HN 1.389 nan 8.370 nan 0.000 0.482 77 A N 1.665 124.479 122.820 -0.011 0.000 2.534 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.264 77 A C -0.232 177.263 177.584 -0.149 0.000 0.960 77 A CA 0.610 52.645 52.037 -0.004 0.000 1.000 77 A CB -0.037 19.038 19.000 0.125 0.000 0.798 77 A HN 0.022 nan 8.150 nan 0.000 0.413 78 D N 1.108 121.452 120.400 -0.093 0.000 2.304 78 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 78 D C -0.040 176.099 176.300 -0.268 0.000 1.107 78 D CA -0.114 53.799 54.000 -0.144 0.000 0.885 78 D CB 1.269 42.043 40.800 -0.044 0.000 1.192 78 D HN 0.223 nan 8.370 nan 0.000 0.436 79 V N 3.571 123.270 119.914 -0.360 0.000 2.267 79 V HA 0.150 4.270 4.120 -0.000 0.000 0.254 79 V C -0.049 176.001 176.094 -0.073 0.000 1.144 79 V CA -0.494 61.556 62.300 -0.416 0.000 0.992 79 V CB -0.194 31.309 31.823 -0.534 0.000 1.199 79 V HN 0.494 nan 8.190 nan 0.000 0.493 80 D N 1.318 121.777 120.400 0.097 0.000 2.494 80 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 80 D C 0.809 177.220 176.300 0.185 0.000 1.109 80 D CA -0.851 53.217 54.000 0.113 0.000 1.040 80 D CB 0.780 41.639 40.800 0.099 0.000 1.175 80 D HN 0.068 nan 8.370 nan 0.000 0.584 81 D N -0.381 120.098 120.400 0.131 0.000 2.133 81 D HA -0.243 4.397 4.640 -0.000 0.000 0.192 81 D C 1.489 177.883 176.300 0.156 0.000 1.001 81 D CA 1.601 55.679 54.000 0.131 0.000 0.844 81 D CB 0.014 40.866 40.800 0.087 0.000 0.944 81 D HN 0.745 nan 8.370 nan 0.000 0.447 82 E N -0.299 119.988 120.200 0.145 0.000 2.038 82 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 82 E C 2.175 178.876 176.600 0.170 0.000 1.000 82 E CA 1.104 57.576 56.400 0.120 0.000 0.803 82 E CB -0.328 29.431 29.700 0.098 0.000 0.750 82 E HN 0.352 nan 8.360 nan 0.000 0.448 83 W N 0.738 122.092 121.300 0.090 0.000 2.317 83 W HA -0.298 4.362 4.660 -0.000 0.000 0.318 83 W C 2.148 178.782 176.519 0.192 0.000 1.227 83 W CA 2.177 59.631 57.345 0.180 0.000 1.269 83 W CB -0.494 29.053 29.460 0.144 0.000 1.155 83 W HN -0.026 nan 8.180 nan 0.000 0.484 84 V N 1.115 121.392 119.914 0.604 0.000 2.282 84 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 84 V C 2.389 178.614 176.094 0.219 0.000 1.057 84 V CA 2.366 64.948 62.300 0.469 0.000 1.032 84 V CB -1.872 30.149 31.823 0.331 0.000 0.645 84 V HN 0.397 nan 8.190 nan 0.000 0.447 85 A N -0.371 122.529 122.820 0.132 0.000 1.897 85 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 85 A C 2.088 179.635 177.584 -0.062 0.000 1.181 85 A CA 1.527 53.592 52.037 0.047 0.000 0.620 85 A CB -0.407 18.615 19.000 0.037 0.000 0.821 85 A HN 0.642 nan 8.150 nan 0.000 0.443 86 E N -1.321 118.783 120.200 -0.161 0.000 2.511 86 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 86 E C 0.764 177.019 176.600 -0.575 0.000 1.066 86 E CA 0.518 56.709 56.400 -0.349 0.000 0.871 86 E CB -0.013 29.433 29.700 -0.424 0.000 0.863 86 E HN 0.705 nan 8.360 nan 0.000 0.520 87 H N -1.061 117.770 119.070 -0.397 0.000 3.457 87 H HA 0.218 4.774 4.556 -0.000 0.000 0.255 87 H C 0.448 175.637 175.328 -0.233 0.000 1.082 87 H CA 0.433 56.172 56.048 -0.514 0.000 1.189 87 H CB 1.219 30.181 29.762 -1.333 0.000 1.511 87 H HN -0.040 nan 8.280 nan 0.000 0.527 88 T N 0.168 114.747 114.554 0.042 0.000 2.841 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.276 88 T C 0.685 175.425 174.700 0.067 0.000 1.003 88 T CA -0.648 61.543 62.100 0.152 0.000 0.995 88 T CB 1.789 70.865 68.868 0.347 0.000 1.260 88 T HN -0.009 nan 8.240 nan 0.000 0.581 89 D N -0.487 119.918 120.400 0.008 0.000 2.317 89 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 89 D C 0.141 176.181 176.300 -0.435 0.000 0.966 89 D CA 1.045 54.872 54.000 -0.288 0.000 0.876 89 D CB 0.033 40.534 40.800 -0.499 0.000 0.927 89 D HN 0.426 nan 8.370 nan 0.000 0.519 90 Y N 1.055 121.390 120.300 0.058 0.000 2.392 90 Y HA 0.183 4.733 4.550 -0.000 0.000 0.323 90 Y C 1.530 177.459 175.900 0.050 0.000 1.291 90 Y CA -0.741 57.396 58.100 0.061 0.000 1.345 90 Y CB 0.693 39.205 38.460 0.085 0.000 1.320 90 Y HN -0.271 nan 8.280 nan 0.000 0.518 91 D N -0.475 120.038 120.400 0.188 0.000 2.366 91 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 91 D C -0.406 175.966 176.300 0.120 0.000 1.022 91 D CA 0.761 54.827 54.000 0.109 0.000 0.868 91 D CB 0.251 41.091 40.800 0.067 0.000 0.953 91 D HN 0.663 nan 8.370 nan 0.000 0.514 92 D N -0.922 119.570 120.400 0.155 0.000 2.710 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.276 92 D C 1.022 177.396 176.300 0.123 0.000 1.267 92 D CA -0.687 53.389 54.000 0.126 0.000 0.772 92 D CB 0.721 41.573 40.800 0.086 0.000 1.299 92 D HN -0.208 nan 8.370 nan 0.000 0.421 93 I N 0.387 121.016 120.570 0.098 0.000 2.113 93 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 93 I C 2.325 178.467 176.117 0.042 0.000 1.064 93 I CA 1.881 63.220 61.300 0.065 0.000 1.320 93 I CB -0.465 37.563 38.000 0.046 0.000 1.028 93 I HN 0.358 nan 8.210 nan 0.000 0.406 94 S N 0.680 116.409 115.700 0.049 0.000 2.372 94 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 94 S C 2.070 176.711 174.600 0.069 0.000 1.044 94 S CA 1.643 59.873 58.200 0.051 0.000 1.050 94 S CB -0.904 62.321 63.200 0.041 0.000 0.901 94 S HN 0.705 nan 8.310 nan 0.000 0.447 95 G N 1.239 110.092 108.800 0.089 0.000 2.422 95 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 95 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 95 G C 1.367 176.221 174.900 -0.076 0.000 1.146 95 G CA 0.946 46.133 45.100 0.147 0.000 0.769 95 G HN 0.417 nan 8.290 nan 0.000 0.547 96 L N 1.451 122.548 121.223 -0.210 0.000 2.005 96 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 96 L C 3.073 179.757 176.870 -0.310 0.000 1.072 96 L CA 2.130 56.657 54.840 -0.523 0.000 0.744 96 L CB -1.097 40.840 42.059 -0.204 0.000 0.895 96 L HN 0.236 nan 8.230 nan 0.000 0.433 97 A N -0.535 122.216 122.820 -0.115 0.000 1.869 97 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 97 A C 2.345 179.910 177.584 -0.032 0.000 1.203 97 A CA 2.286 54.289 52.037 -0.056 0.000 0.638 97 A CB -1.512 17.490 19.000 0.003 0.000 0.831 97 A HN 0.576 nan 8.150 nan 0.000 0.450 98 F N 0.996 120.888 119.950 -0.098 0.000 2.154 98 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 98 F C 2.469 178.223 175.800 -0.077 0.000 1.087 98 F CA 1.290 59.254 58.000 -0.060 0.000 1.274 98 F CB -0.422 38.567 39.000 -0.019 0.000 1.009 98 F HN 0.256 nan 8.300 nan 0.000 0.485 99 A N 0.535 123.274 122.820 -0.134 0.000 1.902 99 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 99 A C 2.310 179.755 177.584 -0.231 0.000 1.181 99 A CA 1.746 53.660 52.037 -0.204 0.000 0.623 99 A CB -1.075 17.705 19.000 -0.368 0.000 0.818 99 A HN 0.495 nan 8.150 nan 0.000 0.443 100 L N -0.820 120.270 121.223 -0.221 0.000 2.005 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 100 L C 2.615 179.373 176.870 -0.185 0.000 1.072 100 L CA 1.179 55.918 54.840 -0.168 0.000 0.744 100 L CB -0.635 41.342 42.059 -0.136 0.000 0.895 100 L HN 0.355 nan 8.230 nan 0.000 0.433 101 L N -0.141 120.957 121.223 -0.208 0.000 2.042 101 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 101 L C 2.512 179.217 176.870 -0.275 0.000 1.076 101 L CA 1.690 56.403 54.840 -0.212 0.000 0.749 101 L CB -0.490 41.460 42.059 -0.183 0.000 0.893 101 L HN 0.398 nan 8.230 nan 0.000 0.432 102 S N -1.170 114.277 115.700 -0.423 0.000 2.701 102 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 102 S C 0.459 174.924 174.600 -0.224 0.000 0.954 102 S CA -0.199 57.769 58.200 -0.388 0.000 0.936 102 S CB -0.422 62.396 63.200 -0.636 0.000 0.777 102 S HN 0.503 nan 8.310 nan 0.000 0.518 103 E N 0.062 120.149 120.200 -0.188 0.000 2.269 103 E HA -0.251 4.099 4.350 -0.000 0.000 0.223 103 E C 0.345 176.901 176.600 -0.074 0.000 1.244 103 E CA 0.685 57.013 56.400 -0.121 0.000 0.713 103 E CB -1.367 28.268 29.700 -0.108 0.000 1.178 103 E HN 0.572 nan 8.360 nan 0.000 0.370 104 E N -0.145 120.017 120.200 -0.063 0.000 2.364 104 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 104 E C 0.526 177.154 176.600 0.047 0.000 0.990 104 E CA 1.200 57.603 56.400 0.005 0.000 0.886 104 E CB 0.825 30.550 29.700 0.042 0.000 0.866 104 E HN 0.277 nan 8.360 nan 0.000 0.493 105 T N -1.893 112.678 114.554 0.029 0.000 2.645 105 T HA 0.574 4.924 4.350 -0.000 0.000 0.300 105 T C -1.483 173.222 174.700 0.009 0.000 1.210 105 T CA -0.081 62.053 62.100 0.057 0.000 1.034 105 T CB 1.027 69.982 68.868 0.145 0.000 1.537 105 T HN 0.086 nan 8.240 nan 0.000 0.492 106 T N -0.087 114.483 114.554 0.027 0.000 2.868 106 T HA 0.509 4.859 4.350 -0.000 0.000 0.306 106 T C 1.369 176.083 174.700 0.022 0.000 1.224 106 T CA -0.837 61.265 62.100 0.004 0.000 1.012 106 T CB 0.918 69.792 68.868 0.010 0.000 1.221 106 T HN 0.459 nan 8.240 nan 0.000 0.499 107 L N 0.354 121.579 121.223 0.002 0.000 2.089 107 L HA -0.176 4.163 4.340 -0.000 0.000 0.213 107 L C 3.116 180.011 176.870 0.042 0.000 1.079 107 L CA 1.533 56.381 54.840 0.013 0.000 0.758 107 L CB -0.599 41.451 42.059 -0.014 0.000 0.891 107 L HN 0.686 nan 8.230 nan 0.000 0.433 108 R N 0.020 120.545 120.500 0.042 0.000 2.061 108 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 108 R C 2.141 178.485 176.300 0.073 0.000 1.140 108 R CA 1.403 57.535 56.100 0.054 0.000 0.940 108 R CB -0.428 29.902 30.300 0.050 0.000 0.839 108 R HN 0.426 nan 8.270 nan 0.000 0.429 109 E N 0.606 120.850 120.200 0.073 0.000 2.253 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 109 E C 0.989 177.657 176.600 0.114 0.000 1.014 109 E CA 0.966 57.417 56.400 0.085 0.000 0.823 109 E CB 0.065 29.817 29.700 0.087 0.000 0.736 109 E HN 0.304 nan 8.360 nan 0.000 0.478 110 Q N -0.781 119.100 119.800 0.135 0.000 2.201 110 Q HA 0.167 4.507 4.340 -0.000 0.000 0.236 110 Q C 0.749 176.881 176.000 0.220 0.000 0.857 110 Q CA 0.360 56.277 55.803 0.190 0.000 1.025 110 Q CB 0.948 29.824 28.738 0.230 0.000 1.124 110 Q HN 0.357 nan 8.270 nan 0.000 0.473 111 G N 0.986 109.883 108.800 0.163 0.000 2.203 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 111 G C -0.031 174.977 174.900 0.179 0.000 1.012 111 G CA 0.323 45.526 45.100 0.173 0.000 0.749 111 G HN 0.338 nan 8.290 nan 0.000 0.512 112 L N 0.237 121.526 121.223 0.110 0.000 2.334 112 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 112 L C 1.101 177.966 176.870 -0.010 0.000 1.013 112 L CA -0.799 54.044 54.840 0.006 0.000 0.816 112 L CB 1.880 43.916 42.059 -0.038 0.000 1.278 112 L HN 0.182 nan 8.230 nan 0.000 0.431 113 S N 1.974 117.645 115.700 -0.047 0.000 2.552 113 S HA 0.109 4.579 4.470 -0.000 0.000 0.289 113 S C -1.632 172.951 174.600 -0.027 0.000 1.304 113 S CA -0.890 57.290 58.200 -0.033 0.000 1.063 113 S CB 0.718 63.883 63.200 -0.059 0.000 0.848 113 S HN 0.399 nan 8.310 nan 0.000 0.499 114 P HA 0.080 nan 4.420 nan 0.000 0.234 114 P C -0.222 177.075 177.300 -0.005 0.000 1.167 114 P CA 0.656 63.760 63.100 0.006 0.000 0.763 114 P CB -0.034 31.687 31.700 0.036 0.000 0.835 115 T N 0.666 115.209 114.554 -0.020 0.000 2.823 115 T HA 0.474 4.824 4.350 -0.000 0.000 0.279 115 T C -0.119 174.511 174.700 -0.118 0.000 0.998 115 T CA -0.512 61.559 62.100 -0.048 0.000 0.994 115 T CB 1.174 70.025 68.868 -0.029 0.000 0.960 115 T HN -0.154 nan 8.240 nan 0.000 0.448 116 L N 3.717 124.872 121.223 -0.113 0.000 2.297 116 L HA 0.410 4.750 4.340 -0.000 0.000 0.277 116 L C 0.640 177.409 176.870 -0.169 0.000 1.040 116 L CA -0.691 54.076 54.840 -0.122 0.000 0.867 116 L CB 0.318 42.336 42.059 -0.068 0.000 1.244 116 L HN 0.436 nan 8.230 nan 0.000 0.433 117 R N 4.015 124.345 120.500 -0.284 0.000 2.605 117 R HA 0.243 4.583 4.340 -0.000 0.000 0.271 117 R C -0.152 176.113 176.300 -0.058 0.000 1.418 117 R CA -0.128 55.772 56.100 -0.334 0.000 1.102 117 R CB -0.218 29.843 30.300 -0.399 0.000 1.131 117 R HN 0.542 nan 8.270 nan 0.000 0.554 118 L N 0.987 122.226 121.223 0.026 0.000 2.470 118 L HA 0.168 4.508 4.340 -0.000 0.000 0.243 118 L C 0.849 177.796 176.870 0.128 0.000 1.227 118 L CA -0.382 54.502 54.840 0.074 0.000 0.824 118 L CB -0.007 42.098 42.059 0.077 0.000 1.175 118 L HN 0.493 nan 8.230 nan 0.000 0.503 119 H N -0.250 118.835 119.070 0.025 0.000 2.544 119 H HA 0.368 4.923 4.556 -0.000 0.000 0.342 119 H C -2.442 172.904 175.328 0.030 0.000 1.185 119 H CA -1.761 54.301 56.048 0.023 0.000 1.264 119 H CB 1.694 31.460 29.762 0.007 0.000 1.607 119 H HN 0.212 nan 8.280 nan 0.000 0.550 120 P HA 0.054 nan 4.420 nan 0.000 0.269 120 P C -2.594 174.687 177.300 -0.032 0.000 1.209 120 P CA -0.939 62.031 63.100 -0.217 0.000 0.776 120 P CB 0.167 31.658 31.700 -0.349 0.000 0.876 121 P HA 0.006 nan 4.420 nan 0.000 0.266 121 P C -0.429 176.896 177.300 0.043 0.000 1.215 121 P CA 0.241 63.372 63.100 0.051 0.000 0.763 121 P CB 0.476 32.205 31.700 0.048 0.000 0.806 122 R N 2.992 123.544 120.500 0.088 0.000 2.404 122 R HA 0.282 4.622 4.340 -0.000 0.000 0.315 122 R C 1.384 177.703 176.300 0.031 0.000 1.032 122 R CA 0.464 56.605 56.100 0.068 0.000 0.992 122 R CB -0.829 29.507 30.300 0.061 0.000 0.959 122 R HN 0.852 nan 8.270 nan 0.000 0.428 123 G N 1.270 110.077 108.800 0.012 0.000 2.213 123 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 123 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 123 G C 0.496 175.384 174.900 -0.019 0.000 0.992 123 G CA -0.036 45.065 45.100 0.002 0.000 0.632 123 G HN 1.211 nan 8.290 nan 0.000 0.511 124 G N -0.292 108.480 108.800 -0.048 0.000 2.733 124 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 124 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 124 G C -0.135 174.728 174.900 -0.061 0.000 1.373 124 G CA 0.429 45.449 45.100 -0.132 0.000 0.838 124 G HN 2.012 nan 8.290 nan 0.000 0.588 125 H N -0.834 118.251 119.070 0.025 0.000 2.580 125 H HA 0.603 5.159 4.556 -0.000 0.000 0.324 125 H C -0.004 175.342 175.328 0.031 0.000 1.436 125 H CA -0.201 55.868 56.048 0.034 0.000 1.464 125 H CB 1.368 31.154 29.762 0.041 0.000 1.752 125 H HN 0.340 nan 8.280 nan 0.000 0.726 126 D N -0.242 120.319 120.400 0.269 0.000 2.336 126 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 126 D C 0.712 177.100 176.300 0.148 0.000 1.061 126 D CA 1.109 55.200 54.000 0.153 0.000 0.875 126 D CB -0.053 40.787 40.800 0.066 0.000 0.904 126 D HN 0.813 nan 8.370 nan 0.000 0.525 127 G N 0.111 109.052 108.800 0.235 0.000 2.674 127 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G C 0.154 174.992 174.900 -0.102 0.000 1.195 127 G CA -0.382 44.786 45.100 0.113 0.000 0.776 127 G HN 0.251 nan 8.290 nan 0.000 0.654 128 V N -2.104 117.747 119.914 -0.105 0.000 3.043 128 V HA 0.539 4.659 4.120 -0.000 0.000 0.357 128 V C 1.106 177.085 176.094 -0.191 0.000 1.372 128 V CA 0.616 62.812 62.300 -0.174 0.000 1.214 128 V CB 0.089 31.821 31.823 -0.151 0.000 1.224 128 V HN 0.668 nan 8.190 nan 0.000 0.507 129 K N -0.294 119.967 120.400 -0.231 0.000 2.402 129 K HA 0.371 4.691 4.320 -0.000 0.000 0.204 129 K C -0.320 175.832 176.600 -0.746 0.000 1.056 129 K CA -0.129 55.891 56.287 -0.445 0.000 1.069 129 K CB 0.554 32.778 32.500 -0.461 0.000 0.888 129 K HN 0.572 nan 8.250 nan 0.000 0.546 130 H N 0.086 119.110 119.070 -0.077 0.000 2.930 130 H HA 0.256 4.812 4.556 -0.000 0.000 0.371 130 H C -2.721 172.558 175.328 -0.082 0.000 1.169 130 H CA -1.978 54.028 56.048 -0.070 0.000 1.157 130 H CB 2.120 31.849 29.762 -0.055 0.000 1.789 130 H HN -0.117 nan 8.280 nan 0.000 0.547 131 P HA 0.059 nan 4.420 nan 0.000 0.279 131 P C 0.912 178.174 177.300 -0.064 0.000 1.282 131 P CA -0.407 62.678 63.100 -0.025 0.000 0.788 131 P CB 1.601 33.288 31.700 -0.021 0.000 1.139 132 V N 0.943 120.766 119.914 -0.151 0.000 2.255 132 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 132 V C 2.457 178.464 176.094 -0.146 0.000 1.051 132 V CA 2.134 64.297 62.300 -0.228 0.000 1.018 132 V CB -1.374 30.210 31.823 -0.397 0.000 0.641 132 V HN 0.596 nan 8.190 nan 0.000 0.445 133 K N -0.275 120.057 120.400 -0.114 0.000 2.442 133 K HA -0.182 4.138 4.320 -0.000 0.000 0.199 133 K C 1.555 178.114 176.600 -0.070 0.000 1.044 133 K CA 1.229 57.467 56.287 -0.083 0.000 0.941 133 K CB -0.120 32.343 32.500 -0.061 0.000 0.759 133 K HN 0.580 nan 8.250 nan 0.000 0.472 134 E N -0.989 119.172 120.200 -0.065 0.000 2.538 134 E HA 0.070 4.420 4.350 -0.000 0.000 0.207 134 E C 0.515 177.056 176.600 -0.097 0.000 1.002 134 E CA 0.103 56.455 56.400 -0.079 0.000 0.952 134 E CB 1.032 30.697 29.700 -0.058 0.000 1.031 134 E HN 0.414 nan 8.360 nan 0.000 0.476 135 G N 0.879 109.634 108.800 -0.074 0.000 2.175 135 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 135 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 135 G C 0.543 175.430 174.900 -0.022 0.000 0.982 135 G CA -0.182 44.882 45.100 -0.060 0.000 0.641 135 G HN 0.458 nan 8.290 nan 0.000 0.527 136 G N -1.083 107.718 108.800 0.002 0.000 2.509 136 G HA2 0.511 4.471 3.960 -0.000 0.000 0.269 136 G HA3 0.511 4.471 3.960 -0.000 0.000 0.269 136 G C 0.467 175.347 174.900 -0.034 0.000 1.416 136 G CA 0.667 45.786 45.100 0.032 0.000 1.052 136 G HN 0.482 nan 8.290 nan 0.000 0.542 137 Q N -1.575 118.197 119.800 -0.046 0.000 2.149 137 Q HA 0.342 4.682 4.340 -0.000 0.000 0.221 137 Q C 0.206 176.255 176.000 0.081 0.000 0.807 137 Q CA -0.094 55.704 55.803 -0.009 0.000 1.000 137 Q CB 0.052 28.740 28.738 -0.083 0.000 1.157 137 Q HN 0.411 nan 8.270 nan 0.000 0.487 138 L N -0.278 120.948 121.223 0.006 0.000 2.379 138 L HA 0.772 5.112 4.340 -0.000 0.000 0.269 138 L C 0.834 177.744 176.870 0.068 0.000 1.084 138 L CA -0.108 54.754 54.840 0.036 0.000 0.802 138 L CB 1.073 43.101 42.059 -0.051 0.000 1.175 138 L HN 0.272 nan 8.230 nan 0.000 0.448 139 G N 1.172 110.044 108.800 0.120 0.000 2.660 139 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.247 139 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.247 139 G C -0.730 173.999 174.900 -0.286 0.000 1.328 139 G CA -0.498 44.648 45.100 0.076 0.000 0.884 139 G HN 0.767 nan 8.290 nan 0.000 0.531 140 K N 0.469 120.426 120.400 -0.738 0.000 2.401 140 K HA 0.393 4.713 4.320 -0.000 0.000 0.278 140 K C 0.347 176.680 176.600 -0.444 0.000 1.018 140 K CA -0.050 55.449 56.287 -1.313 0.000 0.981 140 K CB 0.041 32.073 32.500 -0.780 0.000 0.933 140 K HN 0.615 nan 8.250 nan 0.000 0.477 141 H N 1.472 120.181 119.070 -0.603 0.000 2.737 141 H HA 0.150 4.706 4.556 -0.000 0.000 0.358 141 H C -0.626 174.584 175.328 -0.196 0.000 1.187 141 H CA -1.184 54.683 56.048 -0.301 0.000 1.221 141 H CB 1.556 31.185 29.762 -0.222 0.000 1.799 141 H HN 0.651 nan 8.280 nan 0.000 0.568 142 D N -0.063 120.341 120.400 0.006 0.000 2.358 142 D HA 0.016 4.656 4.640 -0.000 0.000 0.244 142 D C 0.868 177.186 176.300 0.030 0.000 1.163 142 D CA 0.116 54.116 54.000 -0.000 0.000 0.945 142 D CB 1.401 42.194 40.800 -0.012 0.000 1.152 142 D HN 0.463 nan 8.370 nan 0.000 0.451 143 T N 0.499 115.072 114.554 0.031 0.000 2.867 143 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 143 T C 1.585 176.305 174.700 0.034 0.000 1.057 143 T CA 1.216 63.340 62.100 0.039 0.000 1.136 143 T CB 0.013 68.904 68.868 0.039 0.000 0.874 143 T HN 0.500 nan 8.240 nan 0.000 0.466 144 E N 0.411 120.627 120.200 0.027 0.000 2.152 144 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 144 E C 2.366 178.987 176.600 0.035 0.000 0.983 144 E CA 0.903 57.318 56.400 0.025 0.000 0.818 144 E CB -0.355 29.354 29.700 0.015 0.000 0.758 144 E HN 0.480 nan 8.360 nan 0.000 0.467 145 G N 1.712 110.539 108.800 0.044 0.000 2.414 145 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 145 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 145 G C 1.577 176.564 174.900 0.145 0.000 1.188 145 G CA 0.532 45.685 45.100 0.089 0.000 0.783 145 G HN 0.216 nan 8.290 nan 0.000 0.537 146 I N 1.684 122.311 120.570 0.094 0.000 2.163 146 I HA -0.124 4.046 4.170 -0.000 0.000 0.243 146 I C 2.339 178.464 176.117 0.014 0.000 1.085 146 I CA 1.487 62.788 61.300 0.002 0.000 1.347 146 I CB -0.824 37.161 38.000 -0.025 0.000 1.044 146 I HN 0.117 nan 8.210 nan 0.000 0.408 147 D N 1.058 121.474 120.400 0.027 0.000 2.126 147 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 147 D C 1.823 178.140 176.300 0.028 0.000 1.001 147 D CA 1.508 55.523 54.000 0.024 0.000 0.841 147 D CB -0.382 40.432 40.800 0.025 0.000 0.949 147 D HN 0.343 nan 8.370 nan 0.000 0.446 148 D N -0.031 120.392 120.400 0.038 0.000 2.103 148 D HA -0.164 4.476 4.640 -0.000 0.000 0.190 148 D C 2.228 178.557 176.300 0.047 0.000 0.997 148 D CA 0.604 54.629 54.000 0.042 0.000 0.833 148 D CB -0.548 40.281 40.800 0.049 0.000 0.961 148 D HN 0.127 nan 8.370 nan 0.000 0.447 149 L N 1.021 122.278 121.223 0.056 0.000 1.970 149 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 149 L C 2.475 179.368 176.870 0.039 0.000 1.071 149 L CA 1.463 56.336 54.840 0.054 0.000 0.751 149 L CB -0.760 41.315 42.059 0.027 0.000 0.889 149 L HN 0.036 nan 8.230 nan 0.000 0.432 150 L N -0.736 120.498 121.223 0.019 0.000 2.013 150 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 150 L C 2.576 179.461 176.870 0.025 0.000 1.073 150 L CA 1.952 56.802 54.840 0.018 0.000 0.753 150 L CB -0.654 41.410 42.059 0.008 0.000 0.890 150 L HN 0.399 nan 8.230 nan 0.000 0.432 151 E N -0.328 119.886 120.200 0.024 0.000 2.110 151 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 151 E C 2.208 178.825 176.600 0.028 0.000 0.988 151 E CA 1.065 57.478 56.400 0.021 0.000 0.804 151 E CB -0.118 29.593 29.700 0.018 0.000 0.745 151 E HN 0.499 nan 8.360 nan 0.000 0.458 152 A N 0.387 123.231 122.820 0.040 0.000 2.067 152 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 152 A C 1.827 179.456 177.584 0.075 0.000 1.158 152 A CA 0.968 53.036 52.037 0.051 0.000 0.661 152 A CB -0.125 18.910 19.000 0.057 0.000 0.801 152 A HN 0.160 nan 8.150 nan 0.000 0.452 153 M N -0.028 119.618 119.600 0.076 0.000 2.475 153 M HA 0.128 4.608 4.480 -0.000 0.000 0.283 153 M C 0.988 177.339 176.300 0.085 0.000 1.165 153 M CA -0.243 55.122 55.300 0.108 0.000 0.976 153 M CB 0.014 32.670 32.600 0.093 0.000 1.428 153 M HN 0.406 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.524 120.500 0.040 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.103 56.100 0.005 0.000 0.921 154 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535